Repository: bioml-tools/bio-datasets (language: python)

Issue:
Linting



Discussion / hints:

Fix patch:
diff --git a/.github/workflows/pre-commit.yml b/.github/workflows/pre-commit.yml
deleted file mode 100644
index 9c3846a..0000000
--- a/.github/workflows/pre-commit.yml
+++ /dev/null
@@ -1,15 +0,0 @@
-# https://github.com/pre-commit/action?tab=readme-ov-file
-name: pre-commit
-
-on:
-  pull_request:
-  push:
-    branches: [master, main]
-
-jobs:
-  pre-commit:
-    runs-on: ubuntu-latest
-    steps:
-    - uses: actions/checkout@v3
-    - uses: actions/setup-python@v3
-    - uses: pre-commit/action@v3.0.1
diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml
new file mode 100644
index 0000000..992d48a
--- /dev/null
+++ b/.github/workflows/publish.yml
@@ -0,0 +1,183 @@
+name: Test and Publish
+# based on https://github.com/biotite-dev/biotite/blob/main/.github/workflows/test-and-publish.yml
+# and https://packaging.python.org/en/latest/guides/publishing-package-distribution-releases-using-github-actions-ci-cd-workflows/
+# n.b. the second example automatically creates a release from a tag; we follow biotite in requiring a manual release
+
+on:
+  push:
+    branches:
+      - "main"
+  pull_request:
+    branches:
+      - "main"
+  release:
+    types:
+      - published
+  workflow_dispatch:
+
+jobs:
+
+  pre-commit:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v3
+    - uses: actions/setup-python@v3
+    - uses: pre-commit/action@v3.0.1
+
+  # we cache processed CCD; the processing script, and the frequency file.
+  # if any ofthese files change, the cache will be invalidated.
+  # we upload built wheel, ccd, and frequency file to internal storage
+  # so that it can be reused in several CI jobs (via download-artifact)
+  build-internal:
+    name: Build and test
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: '3.11'
+          cache: 'pip'
+          cache-dependency-path: '**/pyproject.toml'
+
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install -e .
+      - name: Get current CCD for hashing
+        run: wget -P ./src/bio_datasets/structure/library/ https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
+      - name: Get current CCD frequency file for hashing
+        run: wget -P ./src/bio_datasets/structure/library/ http://ligand-expo.rcsb.org/dictionaries/cc-counts.tdd
+      - name: Cache CCD
+        uses: actions/cache@v4
+        id: cache-ccd
+        with:
+          path: ./src/bio_datasets/structure/library/
+          key: cache-${{ hashFiles('setup_ccd.py') }}-${{ hashFiles('./src/bio_datasets/structure/library/components.cif.gz') }}-${{ hashFiles('./src/bio_datasets/structure/library/cc-counts.tdd') }}
+      - name: Build internal CCD
+        if: steps.cache-ccd.outputs.cache-hit != 'true'
+        run: |
+          python setup_ccd.py
+      - name: Remove unprocessed CCD
+        run: rm ./src/bio_datasets/structure/library/components.cif.gz
+      - name: Install build backend
+        run: pip install build
+      - name: Build distribution
+        run: python -m build --wheel
+      - name: Upload wheel
+        uses: actions/upload-artifact@v4
+        with:
+          name: internal-build
+          path: ./dist/*.whl
+      - name: Upload CCD
+        uses: actions/upload-artifact@v4
+        with:
+          name: ccd
+          path: ./src/bio_datasets/structure/library/components.bcif
+      - name: Upload CCD frequency file
+        uses: actions/upload-artifact@v4
+        with:
+          name: ccd_freq
+          path: ./src/bio_datasets/structure/library/cc-counts.tdd
+      - name: Upload CCD residue dictionary
+        uses: actions/upload-artifact@v4
+        with:
+          name: ccd_res_dict
+          path: ./src/bio_datasets/structure/library/ccd_residue_dictionary.json
+      - name: Test
+        run: |
+          pytest
+
+  sdist:
+    name: Build source distribution for release
+    runs-on: ubuntu-latest
+    needs:
+      - pre-commit
+      - build-internal
+    steps:
+    - uses: actions/checkout@v4
+    - name: Add internal CCD to bio_datasets
+      uses: actions/download-artifact@v4
+      with:
+        name: ccd
+        path: src/bio_datasets/structure/library/
+
+    - name: Add internal CCD frequency file to bio_datasets
+      uses: actions/download-artifact@v4
+      with:
+        name: ccd_freq
+        path: src/bio_datasets/structure/library/
+
+    - name: Add internal CCD residue dictionary to bio_datasets
+      uses: actions/download-artifact@v4
+      with:
+        name: ccd_res_dict
+        path: src/bio_datasets/structure/library/
+
+    # passing --sdist to build prevents re-building wheel and just creates tarred source distribution
+    - name: Build source distribution
+      run: pipx run build --sdist
+
+    - uses: actions/upload-artifact@v4
+      with:
+        name: release-sdist
+        path: dist//*.tar.gz
+
+    - name: Clean dist directory
+      run: rm -rf dist
+
+  # uploaded files are listed under the "Assets" section of the release page on GitHub.
+  # This section is separate from the source code archives (like .zip or .tar.gz files) that GitHub automatically generates for the release.
+  upload-package:
+    name: Upload package to GitHub Releases & PyPI]
+    if: github.event_name == 'release' && github.event.action == 'published'
+    permissions:
+      contents: write
+      id-token: write  # IMPORTANT: mandatory for trusted publishing
+    needs:
+      # - pre-commit
+      - build-internal
+      - sdist
+
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/biodatasets  # Replace <package-name> with your PyPI project name
+
+    steps:
+    - uses: actions/download-artifact@v4
+      with:
+        pattern: release-*
+        merge-multiple: true
+        path: dist
+    - name: List distributions to be uploaded
+      run: ls dist
+    - name: Upload to GitHub Releases
+      uses: softprops/action-gh-release@v2.0.5
+      with:
+        files: dist//*
+    - name: Upload to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+
+  # publish-to-testpypi:
+  #   name: Publish Python 🐍 distribution 📦 to TestPyPI
+  #   needs:
+  #   - build
+  #   runs-on: ubuntu-latest
+
+  #   environment:
+  #     name: testpypi
+  #     url: https://test.pypi.org/p/<package-name>
+
+  #   permissions:
+  #     id-token: write  # IMPORTANT: mandatory for trusted publishing
+
+  #   steps:
+  #   - name: Download all the dists
+  #     uses: actions/download-artifact@v4
+  #     with:
+  #       name: python-package-distributions
+  #       path: dist/
+  #   - name: Publish distribution 📦 to TestPyPI
+  #     uses: pypa/gh-action-pypi-publish@release/v1
+  #     with:
+  #       repository-url: https://test.pypi.org/legacy/
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index c18bef9..91c8839 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -12,29 +12,33 @@ repos:
     hooks:
       - id: black
         types: [python]
-        exclude: '^data|.*\.pdb$'
+        exclude: '^data|.*\.pdb$|.*\.cif|.*\.bcif'
   - repo: https://github.com/pre-commit/pre-commit-hooks
     rev: v2.3.0
     hooks:
       - id: check-yaml
-        exclude: '^data|.*\.pdb$|^src/bio_datasets/structure/protein/library'
+        exclude: '^data|.*\.pdb$|.*\.cif$|.*\.bcif|^src/bio_datasets/structure/protein/library'
       - id: end-of-file-fixer
-        exclude: '^data|.*\.pdb$|^src/bio_datasets/structure/protein/library'
+        exclude: '^data|.*\.pdb$|.*\.cif$|.*\.bcif|^src/bio_datasets/structure/protein/library'
       - id: trailing-whitespace
-        exclude: '^data|.*\.pdb$|^src/bio_datasets/structure/protein/library'
+        exclude: '^data|.*\.pdb$|.*\.cif$|.*\.bcif|^src/bio_datasets/structure/protein/library'
         # exclude: '^data|^scripts/gvp'
-  # - repo: https://github.com/PyCQA/flake8
-  #   rev: 4.0.1
-  #   hooks:
-  #     - id: flake8
-  #       name: "Linter"
-  #       args:
-  #         - --config=setup.cfg
-  #       additional_dependencies:
-  #         - pep8-naming
-  #         - flake8-builtins
-  #         - flake8-comprehensions
-  #         - flake8-bugbear
-  #         - flake8-pytest-style
-  #         - flake8-cognitive-complexity
-  #       exclude: '^evoif/gvp|^evoif/lm-design'
+  - repo: https://github.com/pycqa/flake8
+    rev: 6.0.0  # Use the latest stable version
+    hooks:
+      - id: flake8
+        exclude: '^examples'
+        name: "Linter"
+        types: [python]
+        args:
+          # - --config=pyproject.toml  # TODO: fix this
+          - --ignore=E501,W503,W391,E203,N806
+          - --max-cognitive-complexity=12
+          - --max-line-length=88
+        additional_dependencies:
+          - pep8-naming
+          - flake8-builtins
+          - flake8-comprehensions
+          - flake8-bugbear
+          - flake8-pytest-style
+          - flake8-cognitive-complexity
diff --git a/README.md b/README.md
index 9270871..1c001d7 100644
--- a/README.md
+++ b/README.md
@@ -20,7 +20,7 @@ The main formats we support for storing and loading biomolecular structure data
 | Feature name |   Storage format    |  Loaded as  |
 | ------------ | --------------------| ------------|
 |  AtomArrayFeature / ProteinAtomArrayFeature  | arrays of cartesian or (*experimental*) discretised internal coordinates and annotations | `biotite.structure.AtomArray` / `bio_datasets.ProteinChain` / `bio_datasets.ProteinComplex` (`bio_datasets` classes are lightweight wrappers around `AtomArray`)|
-|  StructureFeature / ProteinStructureFeature   | compressed byte string encoded file format embedded into parquet columns: PDB / mmCIF / binaryCIF / foldcomp fcz) | `biotite.sturcture.AtomArray` / `bio_datasets.ProteinChain` / `bio_datasets.ProteinComplex` |
+|  StructureFeature / ProteinStructureFeature   | compressed byte string encoded file format embedded into parquet columns: PDB / mmCIF / binaryCIF / foldcomp | `biotite.sturcture.AtomArray` / `bio_datasets.ProteinChain` / `bio_datasets.ProteinComplex` |
 
 
 ## Installation
@@ -42,8 +42,7 @@ To illustrate, we provide examples of datasets pre-configured with Bio Datasets
 
 ```python
 import foldcomp
-import bio_datasets  # necessary to register the custom feature types with the datasets library
-from datasets import load_dataset
+from bio_datasets import load_dataset
 
 dataset = load_dataset(
     "biodatasets/afdb_e_coli",
@@ -98,8 +97,7 @@ Each Feature type supports various configuration options (see details in \__init
 For example, using a generator-based Dataset constructor:
 
 ```python
-from datasets import Dataset, Features
-from bio_datasets import ProteinStructureFeature
+from bio_datasets import Dataset, Features, ProteinStructureFeature
 
 
 def examples_generator(pdb_file_list):
@@ -136,8 +134,7 @@ Let's convert the `bio_datasets.StructureFeature` data to the `bio_datasets.Atom
 
 
 ```python
-from datasets import Features, Value, load_dataset
-from bio_datasets import AtomArrayFeature
+from bio_datasets import Features, Value, load_dataset AtomArrayFeature
 
 dataset = load_dataset(
     "biodatasets/afdb_e_coli",
@@ -182,7 +179,7 @@ TODO: add docs.
 
 ## Roadmap
 
-* Support for other biological data types: protein-ligand complexes, MD, single cell / omics, ...
+* Support for other biological data types: MD, single cell / omics, ...
 
 
 ## Contributions
diff --git a/examples/upload_foldcomp_db.py b/examples/upload_foldcomp_db.py
index 9905e7f..6df38e6 100644
--- a/examples/upload_foldcomp_db.py
+++ b/examples/upload_foldcomp_db.py
@@ -12,7 +12,7 @@
 from bio_datasets import Dataset, Features, NamedSplit, Value
 from bio_datasets.features import ProteinAtomArrayFeature, ProteinStructureFeature
 from bio_datasets.features.atom_array import load_structure
-from bio_datasets.structure import ProteinChain, ProteinDictionary
+from bio_datasets.structure import ProteinChain
 
 
 def examples_generator(
diff --git a/examples/upload_pdb.py b/examples/upload_pdb.py
new file mode 100644
index 0000000..b2473cd
--- /dev/null
+++ b/examples/upload_pdb.py
@@ -0,0 +1,93 @@
+"""We upload asymmetric units.
+
+Ultimately what we want to be able to do is to infer the assembly from the coordinates for a single repeating unit.
+
+Q. how do I download in binary cif format? https://molstar.org/docs/data-access-tools/convert-to-bcif/
+
+TODO: explicitly store gzipped bytes, and support decompression on the fly
+And use biotite's compress util.
+And maybe just delete unnecessary blocks...
+
+https://pdbsnapshots.s3.us-west-2.amazonaws.com/index.html#20240101/pub/pdb/data/structures/divided/mmCIF/
+https://pdbsnapshots.s3.us-west-2.amazonaws.com/index.html#20240101/pub/pdb/data/assemblies/mmCIF/divided/aq/
+"""
+import argparse
+import os
+import subprocess
+import tempfile
+
+from bio_datasets import Dataset, Features, NamedSplit, Value
+from bio_datasets.features import AtomArrayFeature, StructureFeature
+
+
+def get_pdb_id(assembly_file):
+    return assembly_file.split("-")[0]
+
+
+def examples_generator(pair_codes):
+    if pair_codes is None:
+        raise NotImplementedError("No pair codes provided")
+    else:
+        for pair_code in pair_codes:
+            os.makedirs(f"data/pdb/{pair_code}", exist_ok=True)
+            # download from s3
+            # TODO use boto3
+            subprocess.run(
+                [
+                    "aws",
+                    "s3",
+                    "cp",
+                    "--recursive",
+                    "--no-sign-request",
+                    f"s3://pdbsnapshots/20240101/pub/pdb/data/assemblies/mmCIF/divided/{pair_code}",
+                    f"data/pdb/{pair_code}",
+                ],
+                check=True,
+            )
+
+            downloaded_assemblies = os.listdir(f"data/pdb/{pair_code}")
+            for assembly_file in downloaded_assemblies:
+                # TODO: add extra metadata perhaps?
+                yield {
+                    "id": get_pdb_id(assembly_file),
+                    "structure": {
+                        "path": f"data/pdb/{pair_code}/{assembly_file}",
+                        "type": "cif",
+                    },
+                }
+
+
+def main(args):
+    features = Features(
+        id=Value("string"),
+        structure=AtomArrayFeature() if args.as_array else StructureFeature(),
+    )
+
+    with tempfile.TemporaryDirectory() as temp_dir:
+        ds = Dataset.from_generator(
+            examples_generator,
+            gen_kwargs={
+                "pair_codes": args.pair_codes,
+            },
+            features=features,
+            cache_dir=temp_dir,
+            split=NamedSplit("train"),
+        )
+        ds.push_to_hub("biodatasets/pdb", config_name=args.config_name or "default")
+
+
+if __name__ == "__main__":
+    parser = argparse.ArgumentParser()
+    parser.add_argument("--config_name", type=str, default=None)
+    parser.add_argument(
+        "--pair_codes", nargs="+", help="PDB 2-letter codes", default=None
+    )
+    parser.add_argument(
+        "--backbone_only", action="store_true", help="Whether to drop sidechains"
+    )
+    parser.add_argument(
+        "--as_array", action="store_true", help="Whether to return an array"
+    )
+    args = parser.parse_args()
+
+    main(args)
diff --git a/examples/upload_pinder_dataset.py b/examples/upload_pinder_dataset.py
index a90e0d4..4383b54 100644
--- a/examples/upload_pinder_dataset.py
+++ b/examples/upload_pinder_dataset.py
@@ -28,9 +28,15 @@
 import tqdm
 from biotite import structure as bs
 from google.cloud.storage import Blob
-from pinder.core.utils import cloud as pinder_cloud_utils
 
-from bio_datasets import Dataset, Features, NamedSplit, Sequence, Value
+from bio_datasets import (
+    Dataset,
+    Features,
+    NamedSplit,
+    ProteinAtomArrayFeature,
+    Sequence,
+    Value,
+)
 from bio_datasets.structure.protein import ProteinDictionary, ProteinMixin
 from bio_datasets.structure.protein import constants as protein_constants
 
@@ -38,43 +44,59 @@
 DOWNLOAD = "download_to_filename"
 
 
-def process_many(
-    path_pairs: List[Tuple[str, Blob]],
-    method: str,
-    global_timeout: int = 600,
-    timeout: Tuple[int, int] = (10, 320),
-    retries: int = 5,
-    threads: int = 4,
-) -> None:
-    f"""Serial version of process_many.
+def override_gsutil():
+    import pinder.core.utils.cloud
+
+    def process_many(
+        path_pairs: List[Tuple[str, Blob]],
+        method: str,
+        global_timeout: int = 600,
+        timeout: Tuple[int, int] = (10, 320),
+        retries: int = 5,
+        threads: int = 4,
+    ) -> None:
+        """Serial version of process_many.
+
+        Parameters
+        ----------
+        path_pairs : list
+            tuples of (path_str, Blob)
+        method : str
+            "upload_from_filename" | "download_to_filename"
+        global_timeout : int=600
+            timeout to wait for all operations to complete
+        timeout : tuple, default=(5, 120)
+            timeout forwarded to Blob method
+        retries : int, default=5
+            how many times to attempt the method
+        threads : int, default=4
+            how many threads to use in the thread pool
+        """
+        if not len(path_pairs):
+            return
+        if method not in pinder_cloud_utils.BLOB_ACTIONS:
+            raise Exception(f"{method=} not in {pinder_cloud_utils.BLOB_ACTIONS=}")
+        for path, blob in path_pairs:
+            pinder_cloud_utils.retry_blob_method(
+                blob,
+                method,
+                path,
+                retries=retries,
+                timeout=timeout,
+            )
 
-    Parameters
-    ----------
-    path_pairs : list
-        tuples of (path_str, Blob)
-    method : str
-        "{UPLOAD}" | "{DOWNLOAD}"
-    global_timeout : int=600
-        timeout to wait for all operations to complete
-    timeout : tuple, default=(5, 120)
-        timeout forwarded to Blob method
-    retries : int, default=5
-        how many times to attempt the method
-    threads : int, default=4
-        how many threads to use in the thread pool
-    """
-    if not len(path_pairs):
-        return
-    if method not in pinder_cloud_utils.BLOB_ACTIONS:
-        raise Exception(f"{method=} not in {pinder_cloud_utils.BLOB_ACTIONS=}")
-    for path, blob in path_pairs:
-        pinder_cloud_utils.retry_blob_method(
-            blob,
-            method,
-            path,
-            retries=retries,
-            timeout=timeout,
-        )
+    class Gsutil(pinder_cloud_utils.Gsutil):
+        @staticmethod
+        def process_many(
+            *args: List[Tuple[str, Blob]], **kwargs: int | tuple[int, int]
+        ) -> None:
+            process_many(*args, **kwargs)
+            return None
+
+    pinder.core.utils.cloud.Gsutil = Gsutil
+
+
+override_gsutil()
 
 
 from pinder.core import PinderSystem, get_index, get_metadata
@@ -89,8 +111,6 @@ def process_many(
     mask_from_res_list,
 )
 
-from bio_datasets import ProteinAtomArrayFeature
-
 
 def mask_structure(structure: Structure, mask: np.ndarray) -> Structure:
     """Apply mask to structure."""
@@ -599,6 +619,7 @@ def examples_generator(
     args = parser.parse_args()
     if args.safe_download or (args.num_proc is not None and args.num_proc > 1):
         pinder_cloud_utils.process_many = process_many
+        pinder_cloud_utils.Gsutil.process_many = process_many
 
     index = get_index()
     metadata = get_metadata()
diff --git a/pyproject.toml b/pyproject.toml
index bbdfea2..826216b 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -3,8 +3,8 @@ requires = ["poetry-core>=1.0.0"]  # Use poetry-core for build-system requiremen
 build-backend = "poetry.core.masonry.api"
 
 [tool.poetry]
-name = "bio_datasets"
-version = "0.0.1"
+name = "biodatasets"
+version = "0.1.0"
 description = "Fast, convenient and shareable datasets for BioML"
 authors = [
     "Alex Hawkins-Hooker",
@@ -16,8 +16,8 @@ packages = [
 
 [tool.poetry.dependencies]
 pytest = ">=8.2.0"
-biotite = ">=1.0.0"
 foldcomp = ">=0.0.7"
+biotite = { git = "https://github.com/biotite-dev/biotite.git" }  # TODO update when compress released (1.0.2)
 huggingface-hub = { git = "https://github.com/huggingface/huggingface_hub.git"}  # TODO update when https://github.com/huggingface/huggingface_hub/pull/2626 released
 datasets = {git = "https://github.com/alex-hh/datasets.git", rev = "iterable-dataset-fixes-new"}
 nerfax = {git = "https://github.com/PeptoneLtd/nerfax.git"}
@@ -38,7 +38,6 @@ target-version = ['py37']
 include = '\.pyi?$'
 extend-exclude = '''
 /(
-  # directories
   \.eggs
   | \.git
   | \.hg
@@ -49,3 +48,11 @@ extend-exclude = '''
   | dist
 )/
 '''
+
+[tool.flake8]
+max-line-length = 99
+max-complexity = 10
+ignore = ["W503", "W391", "E203"]
+# ref W503: see notes in https://lintlyci.github.io/Flake8Rules/rules/W503.html
+# ref W391: see possible issue with vim https://github.com/PyCQA/pycodestyle/issues/365
+# ref E203: https://github.com/psf/black/issues/315
diff --git a/setup_ccd.py b/setup_ccd.py
new file mode 100644
index 0000000..0953674
--- /dev/null
+++ b/setup_ccd.py
@@ -0,0 +1,246 @@
+"""Modified from biotite setup_ccd.py"""
+# flake8: noqa
+import gzip
+import json
+import logging
+from collections import defaultdict
+from dataclasses import asdict
+from io import StringIO
+from pathlib import Path
+
+import numpy as np
+import requests
+from biotite.structure.io.pdbx import *
+
+OUTPUT_CCD = (
+    Path(__file__).parent
+    / "src"
+    / "bio_datasets"
+    / "structure"
+    / "library"
+    / "components.bcif"
+)
+CCD_URL = "https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz"
+
+
+def concatenate_ccd(categories=None):
+    """
+    Create the CCD in BinaryCIF format with each category contains the
+    data of all blocks.
+
+    Parameters
+    ----------
+    categories : list of str, optional
+        The names of the categories to include.
+        By default, all categories from the CCD are included.
+
+    Returns
+    -------
+    compressed_file : BinaryCIFFile
+        The compressed CCD in BinaryCIF format.
+    """
+
+    archive = (
+        Path(__file__).parent
+        / "src"
+        / "bio_datasets"
+        / "structure"
+        / "library"
+        / "components.cif.gz"
+    )
+    if not archive.exists():
+        logging.info(f"Downloading CCD from {CCD_URL}...")
+        ccd_cif_text = gzip.decompress(requests.get(CCD_URL).content).decode()
+    else:
+        logging.info("Reading downloaded CCD...")
+        ccd_cif_text = gzip.decompress(archive.read_bytes()).decode()
+
+    ccd_file = CIFFile.read(StringIO(ccd_cif_text))
+
+    compressed_block = BinaryCIFBlock()
+    if categories is None:
+        categories = _list_all_category_names(ccd_file)
+    for category_name in categories:
+        logging.info(f"Concatenate and compress '{category_name}' category...")
+        compressed_block[category_name] = compress(
+            _concatenate_blocks_into_category(ccd_file, category_name)
+        )
+
+    logging.info("Write concatenated CCD into BinaryCIF...")
+    compressed_file = BinaryCIFFile()
+    compressed_file["components"] = compressed_block
+    return compressed_file
+
+
+def _concatenate_blocks_into_category(pdbx_file, category_name):
+    """
+    Concatenate the given category from all blocks into a single
+    category.
+
+    Parameters
+    ----------
+    pdbx_file : PDBxFile
+        The PDBx file, whose blocks should be concatenated.
+    category_name : str
+        The name of the category to concatenate.
+
+    Returns
+    -------
+    category : BinaryCIFCategory
+        The concatenated category.
+    """
+    columns_names = _list_all_column_names(pdbx_file, category_name)
+    data_chunks = defaultdict(list)
+    mask_chunks = defaultdict(list)
+    for block in pdbx_file.values():
+        if category_name not in block:
+            continue
+        category = block[category_name]
+        for column_name in columns_names:
+            if column_name in category:
+                column = category[column_name]
+                data_chunks[column_name].append(column.data.array)
+                if column.mask is not None:
+                    mask_chunks[column_name].append(column.mask.array)
+                else:
+                    mask_chunks[column_name].append(
+                        np.full(category.row_count, MaskValue.PRESENT, dtype=np.uint8)
+                    )
+            else:
+                # Column is missing in this block
+                # -> handle it as data masked as 'missing'
+                data_chunks[column_name].append(
+                    # For now all arrays are of type string anyway,
+                    # as they are read from a CIF file
+                    np.full(category.row_count, "", dtype="U1")
+                )
+                mask_chunks[column_name].append(
+                    np.full(category.row_count, MaskValue.MISSING, dtype=np.uint8)
+                )
+
+    bcif_columns = {}
+    for col_name in columns_names:
+        data = np.concatenate(data_chunks[col_name])
+        mask = np.concatenate(mask_chunks[col_name])
+        data = _into_fitting_type(data, mask)
+        if np.all(mask == MaskValue.PRESENT):
+            mask = None
+        bcif_columns[col_name] = BinaryCIFColumn(data, mask)
+    return BinaryCIFCategory(bcif_columns)
+
+
+def _list_all_column_names(pdbx_file, category_name):
+    """
+    Get all columns that exist in any block for a given category.
+
+    Parameters
+    ----------
+    pdbx_file : PDBxFile
+        The PDBx file to search in for the columns.
+    category_name : str
+        The name of the category to search in.
+
+    Returns
+    -------
+    columns_names : list of str
+        The names of the columns.
+    """
+    columns_names = set()
+    for block in pdbx_file.values():
+        if category_name in block:
+            columns_names.update(block[category_name].keys())
+    return sorted(columns_names)
+
+
+def _list_all_category_names(pdbx_file):
+    """
+    Get all categories that exist in any block.
+
+    Parameters
+    ----------
+    pdbx_file : PDBxFile
+        The PDBx file to search in for the columns.
+
+    Returns
+    -------
+    columns_names : list of str
+        The names of the columns.
+    """
+    category_names = set()
+    for block in pdbx_file.values():
+        category_names.update(block.keys())
+    return sorted(category_names)
+
+
+def _into_fitting_type(string_array, mask):
+    """
+    Try to find a numeric type for a string ndarray, if possible.
+
+    Parameters
+    ----------
+    string_array : ndarray, dtype=string
+        The array to convert.
+    mask : ndarray, dtype=uint8
+        Only values in `string_array` where the mask is ``MaskValue.PRESENT`` are
+        considered for type conversion.
+
+    Returns
+    -------
+    array : ndarray
+        The array converted into an appropriate dtype.
+    """
+    mask = mask == MaskValue.PRESENT
+    # Only try to find an appropriate dtype for unmasked values
+    values = string_array[mask]
+    try:
+        # Try to fit into integer type
+        values = values.astype(int)
+    except ValueError:
+        try:
+            # Try to fit into float type
+            values = values.astype(float)
+        except ValueError:
+            # Keep string type
+            pass
+    array = np.zeros(string_array.shape, dtype=values.dtype)
+    array[mask] = values
+    return array
+
+
+if __name__ == "__main__":
+    logging.basicConfig(level=logging.INFO, format="%(levelname)s:%(message)s")
+    OUTPUT_CCD.parent.mkdir(parents=True, exist_ok=True)
+
+    compressed_ccd = concatenate_ccd(
+        [
+            "chem_comp",
+            "chem_comp_atom",
+            "chem_comp_bond",
+            "pdbx_chem_comp_descriptor",  # added for SMILES
+        ]
+    )
+    compressed_ccd.write(OUTPUT_CCD)
+
+    # Download residue frequency data
+    logging.info("Downloading residue frequency data...")
+    url = "http://ligand-expo.rcsb.org/dictionaries/cc-counts.tdd"
+    response = requests.get(url)
+    response.raise_for_status()
+
+    # Save to same directory as CCD.
+    freq_path = OUTPUT_CCD.parent / "cc-counts.tdd"
+    with open(freq_path, "wb") as f:
+        f.write(response.content)
+    logging.info(f"Saved residue frequencies to {freq_path}")
+
+    # Save residue dictionary
+    # import bio_datasets only after CCD has been created
+    from bio_datasets.structure.residue import ResidueDictionary
+
+    residue_dictionary = ResidueDictionary.from_ccd()
+    residue_dictionary = asdict(residue_dictionary)
+    with open(OUTPUT_CCD.parent / "ccd_residue_dictionary.json", "w") as f:
+        json.dump(residue_dictionary, f)
+    logging.info(
+        f"Saved residue dictionary to {OUTPUT_CCD.parent / 'ccd_residue_dictionary.json'}"
+    )
diff --git a/src/bio_datasets/__init__.py b/src/bio_datasets/__init__.py
index 3871e5c..d876653 100644
--- a/src/bio_datasets/__init__.py
+++ b/src/bio_datasets/__init__.py
@@ -1,19 +1,32 @@
+# flake8: noqa: E402, F401
 import importlib
 import inspect
 import json
-from dataclasses import asdict
+import logging
+from pathlib import Path
 from typing import Dict, Optional
 
-import datasets
+logger = logging.getLogger(__name__)
 
-from .features import *
+ccd_path = Path(__file__).parent / "structure" / "library" / "components.bcif"
+from biotite.structure.info import set_ccd_path
+
+if ccd_path.exists():
+    set_ccd_path(ccd_path)
+else:
+    logger.warning(
+        f"CCD file not found at {ccd_path}, SMILES support may not be available"
+    )
+
+# imports required for overrides
+from .features import Features
 from .info import DatasetInfo
 
 
 def override_features():
 
     SPARK_AVAILABLE = importlib.util.find_spec("pyspark") is not None
-
+    import datasets
     import datasets.io
     import datasets.io.abc
     import datasets.io.csv
@@ -124,9 +137,14 @@ def _build_metadata(
 
 override_features()
 
-
+# safe references to datasets objects to avoid import order errors due to monkey patching
+# otherwise just import bio_datasets before importing anything from datasets
+from datasets import Dataset, load_dataset
+from datasets.features import *
 from datasets.packaged_modules import _PACKAGED_DATASETS_MODULES, _hash_python_lines
+from datasets.splits import *
 
+from .features import *
 from .packaged_modules.structurefolder import structurefolder
 from .structure import *
 
@@ -138,13 +156,3 @@ def _build_metadata(
 }
 
 _PACKAGED_DATASETS_MODULES.update(_PACKAGED_BIO_MODULES)
-
-
-from datasets import Dataset, load_dataset
-
-# safe references to datasets objects to avoid import order errors due to monkey patching
-# otherwise just import bio_datasets before importing anything from datasets
-from datasets.features import *
-from datasets.splits import *
-
-# need to be careful about overloading variables
diff --git a/src/bio_datasets/features/__init__.py b/src/bio_datasets/features/__init__.py
index 73fa00c..93267ff 100644
--- a/src/bio_datasets/features/__init__.py
+++ b/src/bio_datasets/features/__init__.py
@@ -3,11 +3,10 @@
     "StructureFeature",
     "ProteinAtomArrayFeature",
     "ProteinStructureFeature",
+    "CustomFeature",
     "Features",
 ]
 
-from typing import Dict
-
 from .atom_array import (
     AtomArrayFeature,
     ProteinAtomArrayFeature,
diff --git a/src/bio_datasets/features/atom_array.py b/src/bio_datasets/features/atom_array.py
index 6727342..503fe2f 100644
--- a/src/bio_datasets/features/atom_array.py
+++ b/src/bio_datasets/features/atom_array.py
@@ -8,16 +8,13 @@
 from collections import OrderedDict
 from dataclasses import dataclass, field
 from io import BytesIO, StringIO
-from os import PathLike
 from typing import Any, ClassVar, Dict, List, Optional, Tuple, Union
 
 import numpy as np
 import pyarrow as pa
 from biotite import structure as bs
-from biotite.structure import get_chains
 from biotite.structure.filter import filter_amino_acids
 from biotite.structure.io.pdb import PDBFile
-from biotite.structure.io.pdbx import CIFFile
 from biotite.structure.residues import get_residue_starts
 from datasets import Array1D, Array2D, config
 from datasets.download import DownloadConfig
@@ -27,62 +24,37 @@
 from datasets.utils.py_utils import no_op_if_value_is_null, string_to_dict
 
 from bio_datasets import config as bio_config
-from bio_datasets.structure import (
-    Biomolecule,
+from bio_datasets.structure import Biomolecule, BiomoleculeChain, BiomoleculeComplex
+from bio_datasets.structure.biomolecule import (
+    create_complete_atom_array_from_restype_index,
+)
+from bio_datasets.structure.parsing import load_structure
+from bio_datasets.structure.protein import (
     ProteinChain,
     ProteinComplex,
+    ProteinDictionary,
     ProteinMixin,
 )
-from bio_datasets.structure.biomolecule import (
-    create_complete_atom_array_from_restype_index,
-)
-from bio_datasets.structure.protein import ProteinDictionary
 from bio_datasets.structure.protein import constants as protein_constants
 from bio_datasets.structure.residue import ResidueDictionary, get_residue_starts_mask
 
 if bio_config.FOLDCOMP_AVAILABLE:
     import foldcomp
 
-if bio_config.FASTPDB_AVAILABLE:
-    import fastpdb
-
 from .features import CustomFeature, register_bio_feature
 
-FILE_TYPE_TO_EXT = {
-    "pdb": "pdb",
-    "PDB": "pdb",
-    "CIF": "cif",
-    "cif": "cif",
-    "FCZ": "fcz",
-    "fcz": "fcz",
-    "foldcomp": "fcz",
-}
-
-
 extra_annots = [
     "b_factor",
     "occupancy",
     "charge",
-    "element",  # seems redundant
     "atom_id",
 ]
 
 
-def filter_chains(structure, chain_ids):
-    # TODO: double-check numeric chain id is ok...
-    all_chains = get_chains(structure)
-    if len(all_chains) == 0:
-        raise ValueError("No chains found in the input file.")
-    if chain_ids is None:
-        return structure
-    if isinstance(chain_ids, str):
-        chain_ids = [chain_ids]
-    for chain in chain_ids:
-        if chain not in all_chains:
-            raise ValueError(f"Chain {chain} not found in input file")
-    chain_filter = [a.chain_id in chain_ids for a in structure]
-    structure = structure[chain_filter]
-    return structure
+def element_from_atom_name(atom_name: np.ndarray, molecule_type: np.ndarray):
+    # TODO: write a vectorised version
+    # I think there is actually ambiguity here - CA can be alpha carbon or Calcium...
+    raise NotImplementedError()
 
 
 def infer_bytes_format(b: bytes) -> str:
@@ -96,83 +68,26 @@ def infer_bytes_format(b: bytes) -> str:
         return "pdb"
 
 
-def load_structure(
-    fpath_or_handler,
-    format="pdb",
-    model: int = 1,
-    extra_fields=None,
-):
-    """
-    TODO: support foldcomp format, binary cif format
-    TODO: support model choice / multiple models (multiple conformations)
-    Args:
-        fpath: filepath to either pdb or cif file
-        chain: the chain id or list of chain ids to load
-    Returns:
-        biotite.structure.AtomArray
-    """
-    format = FILE_TYPE_TO_EXT[format]
-    if isinstance(fpath_or_handler, str) and fpath_or_handler.endswith(".gz"):
-        with gzip.open(fpath_or_handler, "rt") as f:
-            fpath_or_handler = StringIO(f.read())
-    if format == "cif":
-        pdbxf = CIFFile.read(fpath_or_handler)
-        structure = pdbxf.get_structure(
-            model=model,
-            extra_fields=extra_fields,
-        )
-    elif format == "pdb":
-        if bio_config.FASTPDB_AVAILABLE:
-            pdbf = fastpdb.PDBFile.read(fpath_or_handler)
-        else:
-            pdbf = PDBFile.read(fpath_or_handler)
-        structure = pdbf.get_structure(
-            model=model,
-            extra_fields=extra_fields,
-        )
-    elif format == "fcz":
-        if not bio_config.FOLDCOMP_AVAILABLE:
-            raise ImportError(
-                "Foldcomp is not installed. Please install it with `pip install foldcomp`"
-            )
-        import foldcomp
-
-        if is_open_compatible(fpath_or_handler):
-            with open(fpath_or_handler, "rb") as fcz:
-                fcz_binary = fcz.read()
-        else:
-            raise ValueError(f"Unsupported file type: expected path or bytes handler")
-        (_, pdb_str) = foldcomp.decompress(fcz_binary)
-        lines = pdb_str.splitlines()
-        pdbf = PDBFile()
-        pdbf.lines = lines
-        structure = pdbf.get_structure(
-            model=model,
-            extra_fields=extra_fields,
-        )
-    else:
-        raise ValueError(f"Unsupported file format: {format}")
-
-    return structure
-
-
 def protein_atom_array_from_dict(
-    d: dict, backbone_atoms: List[str] = ["N", "CA", "C", "O"]
+    d: Dict, backbone_atoms: Optional[List[str]] = None
 ) -> bs.AtomArray:
+    backbone_atoms = backbone_atoms or ["N", "CA", "C", "O"]
     sequence = d["sequence"]
     annots_keys = [k for k in d.keys() if k in extra_annots]
+    swaps = {
+        "U": "C",
+        "O": "K",
+        "B": "X",
+        "J": "X",
+        "Z": "X",
+    }
     if "backbone_coords" in d:
         backbone_coords = d["backbone_coords"]
         assert len(sequence) == len(d["backbone_coords"]["N"])
         atoms = []
         for res_ix, aa in enumerate(sequence):
             # TODO: better support for non-standard amino acids
-            if aa == "U":
-                aa = "C"
-            if aa == "O":
-                aa = "K"
-            if aa in ["B", "J", "Z"]:
-                aa = "X"
+            aa = swaps.get(aa, aa)
             res_name = protein_constants.restype_1to3[aa]
             for atom_name in backbone_atoms:
                 annots = {}
@@ -185,7 +100,7 @@ def protein_atom_array_from_dict(
                     res_name=res_name,
                     hetero=False,
                     atom_name=atom_name,
-                    element=atom_name[0],
+                    element=atom_name[0],  # for protein backbone atoms this is correct
                     **annots,
                 )
                 atoms.append(atom)
@@ -205,9 +120,9 @@ def encode_biotite_atom_array(
 
     TODO: support foldcomp encoding
     """
-    pdb = pdb.PDBFile()
-    pdb.set_structure(array)
-    contents = "\n".join(pdb.lines) + "\n"
+    pdbf = PDBFile()
+    pdbf.set_structure(array)
+    contents = "\n".join(pdbf.lines) + "\n"
     if encode_with_foldcomp:
         import foldcomp
 
@@ -218,10 +133,6 @@ def encode_biotite_atom_array(
         return contents.encode()
 
 
-def is_open_compatible(file):
-    return isinstance(file, (str, PathLike))
-
-
 def infer_type_from_structure_file_dict(d: dict) -> Tuple[Optional[str], Optional[str]]:
     if "type" in d and d["type"] is not None:
         return d["type"]
@@ -242,76 +153,81 @@ def load_structure_from_file_dict(
     token_per_repo_id: Optional[Dict[str, int]] = None,
     extra_fields: Optional[List[str]] = None,
 ) -> bs.AtomArray:
-    if token_per_repo_id is None:
-        token_per_repo_id = {}
+    token_per_repo_id = token_per_repo_id or {}
 
     path, bytes_ = d.get("path"), d.get("bytes")
     file_type = infer_type_from_structure_file_dict(d)
+
     if bytes_ is None:
-        if path is None:
-            raise ValueError(
-                f"A structure should have one of 'path' or 'bytes' but both are None in {d}."
-            )
-        else:
-            if is_local_path(path):
-                atom_array = load_structure(
-                    path,
-                    format=file_type,
-                    extra_fields=extra_fields,
-                )
-            else:
-                source_url = path.split("::")[-1]
-                pattern = (
-                    config.HUB_DATASETS_URL
-                    if source_url.startswith(config.HF_ENDPOINT)
-                    else config.HUB_DATASETS_HFFS_URL
-                )
-                try:
-                    repo_id = string_to_dict(source_url, pattern)["repo_id"]
-                    token = token_per_repo_id.get(repo_id)
-                except ValueError:
-                    token = None
-                download_config = DownloadConfig(token=token)
-                with xopen(path, "r", download_config=download_config) as f:
-                    atom_array = load_structure(
-                        f,
-                        format=file_type or "pdb",
-                        extra_fields=extra_fields,
-                    )
+        return _load_from_path(path, file_type, extra_fields, token_per_repo_id, d)
+    else:
+        return _load_from_bytes(path, bytes_, file_type, extra_fields)
+
+
+def _load_from_path(
+    path: Optional[str],
+    file_type: Optional[str],
+    extra_fields: Optional[List[str]],
+    token_per_repo_id: Dict[str, int],
+    d: dict,
+) -> bs.AtomArray:
+    if path is None:
+        raise ValueError(
+            f"A structure should have one of 'path' or 'bytes' but both are None in {d}."
+        )
+
+    if is_local_path(path):
+        return load_structure(path, file_format=file_type, extra_fields=extra_fields)
+
+    source_url = path.split("::")[-1]
+    pattern = (
+        config.HUB_DATASETS_URL
+        if source_url.startswith(config.HF_ENDPOINT)
+        else config.HUB_DATASETS_HFFS_URL
+    )
+    try:
+        repo_id = string_to_dict(source_url, pattern)["repo_id"]
+        token = token_per_repo_id.get(repo_id)
+    except ValueError:
+        token = None
+
+    download_config = DownloadConfig(token=token)
+    with xopen(path, "r", download_config=download_config) as f:
+        return load_structure(
+            f, file_type=file_type or "pdb", extra_fields=extra_fields
+        )
+
+
+def _load_from_bytes(
+    path: Optional[str],
+    bytes_: bytes,
+    file_type: Optional[str],
+    extra_fields: Optional[List[str]],
+) -> bs.AtomArray:
+    if path is not None:
+        fhandler = _get_file_handler(bytes_, file_type)
+        return load_structure(fhandler, file_type=file_type, extra_fields=extra_fields)
+
+    pdb = _decode_bytes(bytes_, file_type)
+    contents = StringIO(pdb)
+    return load_structure(contents, format="pdb", extra_fields=extra_fields)
+
 
+def _get_file_handler(bytes_: bytes, file_type: Optional[str]):
+    if file_type == "fcz":
+        return BytesIO(bytes_)
+    elif file_type in ["pdb", "cif"]:
+        return StringIO(bytes_.decode())
     else:
-        if path is not None:
-            if file_type == "fcz":
-                fhandler = BytesIO(bytes_)
-            elif file_type == "pdb":
-                fhandler = StringIO(bytes_.decode())
-            elif file_type == "cif":
-                fhandler = StringIO(bytes_.decode())
-            else:
-                raise ValueError(
-                    f"Unsupported file format: {file_type} for bytes input"
-                )
-            atom_array = load_structure(
-                fhandler,
-                format=file_type,
-                extra_fields=extra_fields,
-            )
-        else:
-            if file_type == "fcz":
-                _, pdb = foldcomp.decompress(bytes_)
-            else:
-                pdb = bytes_.decode()
-            contents = StringIO(pdb)
-            # assume pdb format in bytes for now - is bytes only possible internally?
-            atom_array = load_structure(
-                contents,
-                format="pdb",
-                extra_fields=extra_fields,
-            )
-    return atom_array
+        raise ValueError(f"Unsupported file type: {file_type} for bytes input")
 
 
-# n.b. metadata like chain_id, pdb_id, etc. should be stored separately
+def _decode_bytes(bytes_: bytes, file_type: Optional[str]) -> str:
+    if file_type == "fcz":
+        _, pdb = foldcomp.decompress(bytes_)
+    else:
+        pdb = bytes_.decode()
+    return pdb
 
 
 @dataclass
@@ -349,49 +265,7 @@ class AtomArrayFeature(CustomFeature):
         - b_factor
         - atom_id
         - charge
-
-    From biotite docs:
-    Atom attributes:
-
-    The following annotation categories are mandatory:
-
-    =========  ===========  =================  =======================================
-    Category   Type         Examples           Description
-    =========  ===========  =================  =======================================
-    chain_id   string (U4)  'A','S','AB', ...  Polypeptide chain
-    res_id     int          1,2,3, ...         Sequence position of residue
-    ins_code   string (U1)  '', 'A','B',..     PDB insertion code (iCode)
-    res_name   string (U5)  'GLY','ALA', ...   Residue name
-    hetero     bool         True, False        False for ``ATOM``, true for ``HETATM``
-    atom_name  string (U6)  'CA','N', ...      Atom name
-    element    string (U2)  'C','O','SE', ...  Chemical Element
-    =========  ===========  =================  =======================================
-
-    For all :class:`Atom`, :class:`AtomArray` and :class:`AtomArrayStack`
-    objects these annotations are initially set with default values.
-    Additionally to these annotations, an arbitrary amount of annotation
-    categories can be added via :func:`add_annotation()` or
-    :func:`set_annotation()`.
-    The annotation arrays can be accessed either via the method
-    :func:`get_annotation()` or directly (e.g. ``array.res_id``).
-
-    The following annotation categories are optionally used by some
-    functions:
-
-    =========  ===========  =================   ============================
-    Category   Type         Examples            Description
-    =========  ===========  =================   ============================
-    atom_id    int          1,2,3, ...          Atom serial number
-    b_factor   float        0.9, 12.3, ...      Temperature factor
-    occupancy  float        .1, .3, .9, ...     Occupancy
-    charge     int          -2,-1,0,1,2, ...    Electric charge of the atom
-    =========  ===========  =================   ============================
-
-    Bond information can be associated to an :class:`AtomArray` or
-    :class:`AtomArrayStack` by setting the ``bonds`` attribute with a
-    :class:`BondList`.
-    A :class:`BondList` specifies the indices of atoms that form chemical
-    bonds.
+        - element
     """
 
     residue_dictionary: Optional[Union[ResidueDictionary, Dict]] = None
@@ -402,12 +276,13 @@ class AtomArrayFeature(CustomFeature):
         False  # when all atoms are present, we dont need to store atom name
     )
     decode: bool = True
+    load_as: str = "biotite"  # biomolecule or chain or complex or biotite; if chain must be monomer
+    constructor_kwargs: Optional[Dict] = None
     coords_dtype: str = "float32"
     b_factor_is_plddt: bool = False
     b_factor_dtype: str = "float32"
-    chain_id: Optional[
-        str
-    ] = None  # single chain id - means we will intepret structure as a single chain
+    with_element: bool = True
+    with_hetero: bool = True  # TODO: can be inferred from res_name I guess...
     with_box: bool = False
     with_bonds: bool = False
     with_occupancy: bool = False
@@ -415,10 +290,7 @@ class AtomArrayFeature(CustomFeature):
     with_res_id: bool = False  # can be inferred...
     with_atom_id: bool = False
     with_charge: bool = False
-    with_element: bool = False
     with_ins_code: bool = False
-    with_hetero: bool = False
-    id: Optional[str] = None
     # Automatically constructed
     _type: str = field(
         default="AtomArrayFeature", init=False, repr=False
@@ -433,7 +305,10 @@ def _make_features_dict(self):
         features = [
             ("coords", Array2D((None, 3), self.coords_dtype)),
             residue_identifier,
-            ("chain_id", Array1D((None,), "string")),
+            (
+                "chain_id",
+                Array1D((None,), "string"),
+            ),  # TODO: could make Value(string) if load_as == "chain"
         ]
         if not self.all_atoms_present:
             features.append(("atom_name", Array1D((None,), "string")))
@@ -470,6 +345,9 @@ def __post_init__(self):
             ), "residue_dictionary is required when all_atoms_present is True"
         self.deserialize()
         self._features = self._make_features_dict()
+        if not self.with_element and not self.all_atoms_present:
+            # TODO: support element inference
+            raise ValueError("with_element must be True if all_atoms_present is False")
 
     def __call__(self):
         return get_nested_type(self._features)
@@ -526,195 +404,130 @@ def cast_storage(self, array: pa.StructArray) -> pa.StructArray:
             arrays, names=list(self._features), mask=null_mask
         )
 
-    def encode_example(
+    def _encode_example(
         self,
         value: Union[bs.AtomArray, Dict, Biomolecule],
         is_standardised: bool = False,
     ) -> dict:
         if isinstance(value, Biomolecule):
-            return self.encode_example(
+            return self._encode_example(
                 value.atoms, is_standardised=value.is_standardised
             )
         if isinstance(value, dict):
-            if "bytes" in value or "path" in value or "type" in value:
-                # if it's already encoded, we don't need to encode it again
-                struct = load_structure_from_file_dict(
-                    value, extra_fields=self.extra_fields
-                )
-                return self.encode_example(struct)
-            if all([attr in value for attr in self.required_keys]):
-                return value
-            else:
-                raise ValueError(f"Expected keys bytes/path/type in dict")
+            return self._encode_dict(value)
         elif isinstance(value, bs.AtomArray):
-            if self.all_atoms_present and not is_standardised:
-                assert self.residue_dictionary is not None
-                value = Biomolecule.standardise_atoms(value, self.residue_dictionary)
-            residue_starts = get_residue_starts(value)
-            # if len(value) > 65535:
-            #     raise ValueError("AtomArray too large to fit in uint16 (number of atoms)")
-            if len(residue_starts) > 65535:
-                raise ValueError(
-                    "AtomArray too large to fit in uint16 (residue starts)"
-                )
-            atom_array_struct = {
-                "coords": value.coord,
-            }
-            if self.residue_dictionary is not None:
-                # it's useful to store numeric index for vectorised decoding, complete atom array creation, etc
-                atom_array_struct[
-                    "restype_index"
-                ] = self.residue_dictionary.resname_to_index(
-                    value.res_name[residue_starts]
-                )
-            else:
-                atom_array_struct["res_name"] = value.res_name[residue_starts]
-            if not self.all_atoms_present:
-                atom_array_struct["residue_starts"] = residue_starts
-                atom_array_struct["atom_name"] = value.atom_name
-            if self.chain_id is None:
-                atom_array_struct["chain_id"] = value.chain_id[residue_starts]
-            else:
-                atom_array_struct["chain_id"] = None
-            for attr in [
-                "box",
-                "occupancy",
-                "b_factor",
-                "atom_id",
-                "charge",
-                "element",
-                "res_id",
-                "ins_code",
-                "hetero",
-            ]:
-                if getattr(self, f"with_{attr}"):
-                    if (
-                        attr == "b_factor" and self.b_factor_is_plddt
-                    ) or attr == "res_id":
-                        # residue-level annotation
-                        atom_array_struct[attr] = getattr(value, attr)[residue_starts]
-                    else:
-                        atom_array_struct[attr] = getattr(value, attr)
-            if self.with_bonds:
-                bonds_array = value.bond_list.as_array()
-                assert bonds_array.ndim == 2 and bonds_array.shape[1] == 3
-                atom_array_struct["bond_edges"] = bonds_array[:, :2]
-                atom_array_struct["bond_types"] = bonds_array[:, 2]
-            return atom_array_struct
+            return self._encode_atom_array(value, is_standardised)
         elif isinstance(value, (str, os.PathLike)):
-            if os.path.exists(value):
-                file_type = xsplitext(value)[1][1:].lower()
-                return self.encode_example(
-                    load_structure(
-                        value, format=file_type, extra_fields=self.extra_fields
-                    )
-                )
+            return self._encode_path(value)
         elif isinstance(value, bytes):
-            # assume it encodes file contents.
-            # TODO: automatically check for foldcomp format
-            file_type = infer_bytes_format(value)
-            fhandler = BytesIO(value)
-            return self.encode_example(
-                load_structure(
-                    fhandler, format=file_type, extra_fields=self.extra_fields
-                )
-            )
+            return self._encode_bytes(value)
         else:
             raise ValueError(f"Unsupported value type: {type(value)}")
 
-    def decode_example(
-        self, value: dict, token_per_repo_id=None
-    ) -> Union["bs.AtomArray", None]:
-        """
-        def add_annotation(self, category, dtype):
-        Add an annotation category, if not already existing.
-
-        Initially the new annotation is filled with the *zero*
-        representation of the given type.
-
-        Parameters
-        ----------
-        category : str
-            The annotation category to be added.
-        dtype : type or str
-            A type instance or a valid *NumPy* *dtype* string.
-            Defines the type of the annotation
-
-        See Also
-        --------
-        set_annotation
-
-        Notes
-        -----
-        If the annotation category already exists, a compatible dtype is chosen,
-        that is also able to represent the old values.
-        if category not in self._annot:
-            self._annot[str(category)] = np.zeros(self._array_length, dtype=dtype)
-        elif np.can_cast(self._annot[str(category)].dtype, dtype):
-            self._annot[str(category)] = self._annot[str(category)].astype(dtype)
-        elif np.can_cast(dtype, self._annot[str(category)].dtype):
-            # The existing dtype is more general
-            pass
+    def _encode_dict(self, value: Dict) -> dict:
+        if "bytes" in value or "path" in value or "type" in value:
+            struct = load_structure_from_file_dict(
+                value, extra_fields=self.extra_fields
+            )
+            return self._encode_example(struct)
+        if all(attr in value for attr in self.required_keys):
+            return value
         else:
-            raise ValueError(
-                f"Cannot cast '{str(category)}' "
-                f"with dtype '{self._annot[str(category)].dtype}' into '{dtype}'"
-        """
+            raise ValueError("Expected keys bytes/path/type in dict")
+
+    def _encode_atom_array(self, value: bs.AtomArray, is_standardised: bool) -> dict:
+        if self.all_atoms_present and not is_standardised:
+            assert self.residue_dictionary is not None
+            value = Biomolecule.standardise_atoms(value, self.residue_dictionary)
+        if self.load_as == "chain":
+            self._check_single_chain(value)
+        residue_starts = get_residue_starts(value)
+        self._check_residue_starts_length(residue_starts)
+        return self._build_atom_array_struct(value, residue_starts)
+
+    def _check_single_chain(self, value: bs.AtomArray):
+        chain_ids = np.unique(value.chain_id)
+        assert (
+            len(chain_ids) == 1
+        ), "Only single chain supported when `load_as` == 'chain'"
+
+    def _check_residue_starts_length(self, residue_starts: np.ndarray):
+        if len(residue_starts) > 65535:
+            raise ValueError("AtomArray too large to fit in uint16 (residue starts)")
+
+    def _build_atom_array_struct(
+        self, value: bs.AtomArray, residue_starts: np.ndarray
+    ) -> dict:
+        atom_array_struct = {"coords": value.coord}
+        if self.residue_dictionary is not None:
+            atom_array_struct[
+                "restype_index"
+            ] = self.residue_dictionary.res_name_to_index(
+                value.res_name[residue_starts]
+            )
+        else:
+            atom_array_struct["res_name"] = value.res_name[residue_starts]
+        if not self.all_atoms_present:
+            atom_array_struct["residue_starts"] = residue_starts
+            atom_array_struct["atom_name"] = value.atom_name
+        atom_array_struct["chain_id"] = value.chain_id[residue_starts]
+        self._add_optional_attributes(atom_array_struct, value, residue_starts)
+        return atom_array_struct
+
+    def _add_optional_attributes(
+        self, atom_array_struct: dict, value: bs.AtomArray, residue_starts: np.ndarray
+    ):
+        for attr in [
+            "box",
+            "occupancy",
+            "b_factor",
+            "atom_id",
+            "charge",
+            "element",
+            "res_id",
+            "ins_code",
+            "hetero",
+        ]:
+            if getattr(self, f"with_{attr}"):
+                if (attr == "b_factor" and self.b_factor_is_plddt) or attr == "res_id":
+                    atom_array_struct[attr] = getattr(value, attr)[residue_starts]
+                else:
+                    atom_array_struct[attr] = getattr(value, attr)
+        if self.with_bonds:
+            bonds_array = value.bond_list.as_array()
+            assert bonds_array.ndim == 2
+            assert bonds_array.shape[1] == 3
+            atom_array_struct["bond_edges"] = bonds_array[:, :2]
+            atom_array_struct["bond_types"] = bonds_array[:, 2]
+
+    def _encode_path(self, value: Union[str, os.PathLike]) -> dict:
+        if os.path.exists(value):
+            file_type = xsplitext(value)[1][1:].lower()
+            return self._encode_example(
+                load_structure(value, format=file_type, extra_fields=self.extra_fields)
+            )
+        raise ValueError(f"Path does not exist: {value}")
+
+    def _encode_bytes(self, value: bytes) -> dict:
+        file_type = infer_bytes_format(value)
+        fhandler = BytesIO(value)
+        return self.encode_example(
+            load_structure(fhandler, format=file_type, extra_fields=self.extra_fields)
+        )
+
+    def _decode_atoms(self, value, token_per_repo_id=None):
         if not isinstance(value["coords"], (np.ndarray, list)):
             return None
-        # TODO: null check
-        # TODO: optimise this...if we set format to numpy, everything is a numpy array which should be ideal
+
         num_atoms = len(value["coords"])
         if self.all_atoms_present:
-            restype_index = value.pop("restype_index")
-            if self.chain_id is None:
-                chain_id = value.pop("chain_id")  # residue-level annotation
-            else:
-                chain_id = np.full(len(restype_index), self.chain_id)
-                del value["chain_id"]
-            atoms, residue_starts, _ = create_complete_atom_array_from_restype_index(
-                restype_index,
-                residue_dictionary=self.residue_dictionary,
-                chain_id=chain_id,
-                backbone_only=self.backbone_only,
-            )
-            residue_index = (
-                np.cumsum(get_residue_starts_mask(atoms, residue_starts)) - 1
-            )
+            atoms, residue_index = self._decode_complete_atoms(value)
         else:
-            atoms = bs.AtomArray(num_atoms)
-            residue_starts = value.pop("residue_starts")
-            residue_index = (
-                np.cumsum(get_residue_starts_mask(atoms, residue_starts)) - 1
-            )
-            # residue-level annotations -> atom-level annotations
-            if "res_id" in value:
-                atoms.set_annotation("res_id", value.pop("res_id")[residue_index])
-            else:
-                atoms.set_annotation("res_id", residue_index + 1)  # 1-based residue ids
-            if self.residue_dictionary is not None:
-                atoms.set_annotation(
-                    "restype_index", value.pop("restype_index")[residue_index]
-                )
-                atoms.set_annotation(
-                    "res_name",
-                    np.array(self.residue_dictionary.residue_names)[
-                        atoms.restype_index
-                    ],
-                )
-            else:
-                atoms.set_annotation("res_name", value.pop("res_name")[residue_index])
-            if "chain_id" in value and self.chain_id is None:
-                atoms.set_annotation("chain_id", value.pop("chain_id")[residue_index])
-            elif self.chain_id is not None:
-                atoms.set_annotation("chain_id", np.full(num_atoms, self.chain_id))
+            atoms, residue_index = self._decode_partial_atoms(value, num_atoms)
 
         if self.b_factor_is_plddt and "b_factor" in value:
             atoms.set_annotation("b_factor", value.pop("b_factor")[residue_index])
-
         atoms.coord = value.pop("coords")
-        if not self.with_element:
-            atoms.set_annotation("element", np.char.array(atoms.atom_name).astype("U1"))
         if "bond_edges" in value:
             bonds_array = value.pop("bond_edges")
             bond_types = value.pop("bond_types")
@@ -722,12 +535,79 @@ def add_annotation(self, category, dtype):
             bonds = bs.BondList(num_atoms, bonds_array)
             atoms.bond_list = bonds
 
-        # anything left in value is an atom-level annotation
-        for key, value in value.items():
-            atoms.set_annotation(key, value)
-
+        for key, val in value.items():
+            atoms.set_annotation(key, val)
         return atoms
 
+    def _decode_complete_atoms(self, value):
+        restype_index = value.pop("restype_index")
+        chain_id = value.pop("chain_id")
+        atoms, residue_starts, _ = create_complete_atom_array_from_restype_index(
+            restype_index,
+            residue_dictionary=self.residue_dictionary,
+            chain_id=chain_id,
+            backbone_only=self.backbone_only,
+        )
+        residue_index = np.cumsum(get_residue_starts_mask(atoms, residue_starts)) - 1
+        return atoms, residue_index
+
+    def _decode_partial_atoms(self, value, num_atoms):
+        atoms = bs.AtomArray(num_atoms)
+        residue_starts = value.pop("residue_starts")
+        residue_index = np.cumsum(get_residue_starts_mask(atoms, residue_starts)) - 1
+
+        self._set_residue_annotations(value, atoms, residue_index)
+
+        return atoms, residue_index
+
+    def _set_residue_annotations(self, value, atoms, residue_index):
+        if "res_id" in value:
+            atoms.set_annotation("res_id", value.pop("res_id")[residue_index])
+        else:
+            atoms.set_annotation("res_id", residue_index + 1)
+
+        if self.residue_dictionary is not None:
+            atoms.set_annotation(
+                "restype_index", value.pop("restype_index")[residue_index]
+            )
+            atoms.set_annotation(
+                "res_name",
+                np.array(self.residue_dictionary.residue_names)[atoms.restype_index],
+            )
+        else:
+            atoms.set_annotation("res_name", value.pop("res_name")[residue_index])
+
+        atoms.set_annotation("atom_name", value.pop("atom_name"))
+
+        if "chain_id" in value:
+            atoms.set_annotation("chain_id", value.pop("chain_id")[residue_index])
+        elif self.chain_id is not None:
+            atoms.set_annotation("chain_id", np.full(len(atoms), self.chain_id))
+        if self.with_element:
+            atoms.set_annotation("element", value.pop("element"))
+        else:
+            raise ValueError("with_element must be True if all_atoms_present is False")
+
+    def _decode_example(
+        self, value: dict, token_per_repo_id=None
+    ) -> Union["bs.AtomArray", None]:
+        atoms = self._decode_atoms(value, token_per_repo_id=token_per_repo_id)
+
+        constructor_kwargs = self.constructor_kwargs or {}
+        if self.load_as == "biotite":
+            return atoms
+        elif self.load_as == "biomolecule":
+            residue_dict = self.residue_dictionary or ResidueDictionary.from_ccd_dict()
+            return Biomolecule(atoms, residue_dict, **constructor_kwargs)
+        elif self.load_as == "chain":
+            return BiomoleculeChain(atoms, residue_dict, **constructor_kwargs)
+        elif self.load_as == "complex":
+            return BiomoleculeComplex.from_atoms(
+                atoms, residue_dictionary=self.residue_dictionary, **constructor_kwargs
+            )
+        else:
+            raise ValueError(f"Unsupported load_as: {self.load_as}")
+
 
 @dataclass
 class StructureFeature(CustomFeature):
@@ -753,6 +633,8 @@ class StructureFeature(CustomFeature):
     - TODO: a Biopython structure object
     - TODO: a file handler or file contents string?
 
+    N.B. foldcomp only supports monomer protein chains - should we somehow enforce this?
+
     Args:
         decode (`bool`, defaults to `True`):
             Whether to decode the structure data. If `False`,
@@ -762,7 +644,8 @@ class StructureFeature(CustomFeature):
     requires_encoding: bool = True
     requires_decoding: bool = True
     decode: bool = True
-    id: Optional[str] = None
+    load_as: str = "biotite"  # biomolecule or chain or complex or biotite; if chain must be monomer
+    constructor_kwargs: dict = None
     with_occupancy: bool = False
     with_b_factor: bool = False
     with_atom_id: bool = False
@@ -797,19 +680,38 @@ def extra_fields(self):
             extra_fields.append("charge")
         return extra_fields
 
-    def encode_example(self, value: Union[str, bytes, bs.AtomArray]) -> dict:
+    def _encode_dict(self, value: dict) -> dict:
+        file_type = infer_type_from_structure_file_dict(value)
+        if value.get("path") is not None and os.path.isfile(value["path"]):
+            path = value["path"]
+            # we set "bytes": None to not duplicate the data if they're already available locally
+            # (this assumes invocation in what context?)
+            return {"bytes": None, "path": path, "type": file_type or "pdb"}
+        elif value.get("bytes") is not None or value.get("path") is not None:
+            # store the Structure bytes, and path is optionally used to infer the Structure format using the file extension
+            path = value.get("path")
+            return {"bytes": value.get("bytes"), "path": path, "type": file_type}
+        else:
+            raise ValueError(
+                f"A structure sample should have one of 'path' or 'bytes' but they are missing or None in {value}."
+            )
+
+    def _encode_example(self, value: Union[str, bytes, bs.AtomArray]) -> dict:
         """Encode example into a format for Arrow.
 
         This determines what gets written to the Arrow file.
-        TODO: accept Protein as input?
         """
-        file_type = infer_type_from_structure_file_dict(value)
         if isinstance(value, str):
-            return {"path": value, "bytes": None, "type": file_type}
+            return self._encode_dict({"path": value})
         elif isinstance(value, bytes):
             # just assume pdb format for now
-            return {"path": None, "bytes": value, "type": file_type}
+            return self._encode_dict({"bytes": value})
         elif isinstance(value, bs.AtomArray):
+            if self.load_as == "chain":
+                chain_ids = np.unique(value.chain_id)
+                assert (
+                    len(chain_ids) == 1
+                ), "Only single chain supported when `load_as` == 'chain'"
             return {
                 "path": None,
                 "bytes": encode_biotite_atom_array(
@@ -818,21 +720,23 @@ def encode_example(self, value: Union[str, bytes, bs.AtomArray]) -> dict:
                 ),
                 "type": "pdb" if not self.encode_with_foldcomp else "fcz",
             }
-        elif value.get("path") is not None and os.path.isfile(value["path"]):
-            path = value["path"]
-            # we set "bytes": None to not duplicate the data if they're already available locally
-            # (this assumes invocation in what context?)
-            return {"bytes": None, "path": path, "type": file_type or "pdb"}
-        elif value.get("bytes") is not None or value.get("path") is not None:
-            # store the Structure bytes, and path is optionally used to infer the Structure format using the file extension
-            path = value.get("path")
-            return {"bytes": value.get("bytes"), "path": path, "type": file_type}
+        elif isinstance(value, dict):
+            return self._encode_dict(value)
         else:
-            raise ValueError(
-                f"A structure sample should have one of 'path' or 'bytes' but they are missing or None in {value}."
+            raise ValueError(f"Unsupported value type: {type(value)}")
+
+    def _decode_atoms(self, value: dict, token_per_repo_id=None):
+        if not self.decode:
+            raise RuntimeError(
+                "Decoding is disabled for this feature. Please use Structure(decode=True) instead."
             )
 
-    def decode_example(
+        atoms = load_structure_from_file_dict(
+            value, token_per_repo_id=token_per_repo_id, extra_fields=self.extra_fields
+        )
+        return atoms
+
+    def _decode_example(
         self, value: dict, token_per_repo_id=None
     ) -> Union["bs.AtomArray", None]:
         """Decode example structure file into AtomArray data.
@@ -854,15 +758,22 @@ def decode_example(
         Returns:
             `biotite.AtomArray`
         """
-        if not self.decode:
-            raise RuntimeError(
-                "Decoding is disabled for this feature. Please use Structure(decode=True) instead."
+        atoms = self._decode_atoms(value, token_per_repo_id=token_per_repo_id)
+        if self.load_as == "biotite":
+            return atoms
+        elif self.load_as == "biomolecule":
+            residue_dict = self.residue_dictionary or ResidueDictionary.from_ccd_dict()
+            return Biomolecule(atoms, residue_dict, **self.constructor_kwargs)
+        elif self.load_as == "chain":
+            return BiomoleculeChain(atoms, residue_dict, **self.constructor_kwargs)
+        elif self.load_as == "complex":
+            return BiomoleculeComplex.from_atoms(
+                atoms,
+                residue_dictionary=self.residue_dictionary,
+                **self.constructor_kwargs,
             )
-
-        array = load_structure_from_file_dict(
-            value, token_per_repo_id=token_per_repo_id, extra_fields=self.extra_fields
-        )
-        return array
+        else:
+            raise ValueError(f"Unsupported load_as: {self.load_as}")
 
     def cast_storage(self, storage: pa.StructArray) -> pa.StructArray:
         if pa.types.is_struct(storage.type):
@@ -927,29 +838,49 @@ def path_to_bytes(path):
 
 @dataclass
 class ProteinStructureFeature(StructureFeature):
+    """Protein-specific structure feature.
+
+    Advantages of protein-specific features:
+    - we can enforce absence of any non-protein atoms,
+    - we can use protein-specific residue dictionaries,
+    - we can use protein-specific storage / compression formats,
+    - we can return a Protein-specific object.
+
+    TODO: improve foldcomp support - e.g. auto-compression of PDB files.
+    N.B. ignores load_as
+    """
+
+    load_as: str = "complex"  # biomolecule or chain or complex or biotite; if chain must be monomer
     _type: str = field(default="ProteinStructureFeature", init=False, repr=False)
 
     def encode_example(self, value: Union[ProteinMixin, dict, bs.AtomArray]) -> dict:
         if isinstance(value, bs.AtomArray):
             value = value[filter_amino_acids(value)]
-            if "element" not in value._annot:
-                value.set_annotation(
-                    "element", np.char.array(value.atom_name).astype("U1")
-                )
             value = value[~np.isin(value.element, ["H", "D"])]
         return super().encode_example(value)
 
-    def decode_example(
+    def _decode_example(
         self, encoded: dict, token_per_repo_id=None
     ) -> Union["ProteinChain", "ProteinComplex", None]:
-        atoms = super().decode_example(encoded, token_per_repo_id=token_per_repo_id)
-        if atoms is None:
-            return None
+        atoms = self._decode_example(encoded, token_per_repo_id=token_per_repo_id)
         # TODO: filter amino acids in encode_example also where possible
-        chain_ids = np.unique(atoms.chain_id)
-        if len(chain_ids) > 1:
-            return ProteinComplex.from_atoms(atoms)
-        return ProteinChain(atoms)
+        constructor_kwargs = self.constructor_kwargs or {}
+        if self.load_as == "biotite":
+            return atoms
+        elif self.load_as == "biomolecule":
+            raise ValueError(
+                "Returning biomolecule for protein-specific feature not supported."
+            )
+        elif self.load_as == "chain":
+            return ProteinChain(
+                atoms, residue_dictionary=self.residue_dictionary, **constructor_kwargs
+            )
+        elif self.load_as == "complex":
+            return ProteinComplex.from_atoms(
+                atoms, residue_dictionary=self.residue_dictionary, **constructor_kwargs
+            )
+        else:
+            raise ValueError(f"Unsupported load_as: {self.load_as}")
 
 
 @dataclass
@@ -957,6 +888,12 @@ class ProteinAtomArrayFeature(AtomArrayFeature):
 
     """Decodes to a `bio_datasets.protein.Protein` or `bio_datasets.protein.ProteinComplex` object.
 
+    Advantages of protein-specific features:
+    - we can enforce absence of any non-protein atoms,
+    - we can use protein-specific residue dictionaries,
+    - we can use protein-specific storage / compression formats,
+    - we can return a Protein-specific object.
+
     Assumes standard set of amino acids for now.
 
     These objects have standardised atoms (with nans for any missing atoms),
@@ -967,6 +904,7 @@ class ProteinAtomArrayFeature(AtomArrayFeature):
 
     all_atoms_present: bool = False
     backbone_only: bool = False
+    load_as: str = "complex"  # biomolecule or chain or complex or biotite; if chain must be monomer
     internal_coords_type: str = None  # foldcomp, idealised, or pnerf
     _type: str = field(
         default="ProteinAtomArrayFeature", init=False, repr=False
@@ -992,7 +930,8 @@ def from_preset(cls, preset: str, **kwargs):
                 b_factor_dtype="float16",
                 coords_dtype="float16",
                 all_atoms_present=True,
-                chain_id="A",
+                with_element=False,
+                with_hetero=False,
                 **kwargs,
             )
         elif preset == "pdb":
@@ -1028,10 +967,6 @@ def encode_example(
                 value.atoms, is_standardised=value.is_standardised
             )
         if isinstance(value, bs.AtomArray):
-            if "element" not in value._annot:
-                value.set_annotation(
-                    "element", np.char.array(value.atom_name).astype("U1")
-                )
             if not is_standardised:
                 value = value[~np.isin(value.element, ["H", "D"])]
                 value = value[filter_amino_acids(value)]
@@ -1043,19 +978,29 @@ def encode_example(
             return super().encode_example(value)
         return super().encode_example(value)
 
-    def decode_example(
+    def _decode_example(
         self, encoded: dict, token_per_repo_id=None
     ) -> Union["ProteinChain", "ProteinComplex", None]:
-        atoms = super().decode_example(encoded, token_per_repo_id=token_per_repo_id)
+        atoms = self._decode_atoms(encoded, token_per_repo_id=token_per_repo_id)
         if atoms is None:
             return None
-        chain_ids = np.unique(atoms.chain_id)
-        if len(chain_ids) > 1:
-            assert (
-                not self.backbone_only
-            ), "Cannot drop sidechains for multi-chain proteins."
-            return ProteinComplex.from_atoms(atoms)
-        return ProteinChain(atoms, backbone_only=self.backbone_only)
+        constructor_kwargs = self.constructor_kwargs or {}
+        if self.load_as == "biotite":
+            return atoms
+        elif self.load_as == "biomolecule":
+            raise ValueError(
+                "Returning biomolecule for protein-specific feature not supported."
+            )
+        elif self.load_as == "chain":
+            return ProteinChain(
+                atoms, residue_dictionary=self.residue_dictionary, **constructor_kwargs
+            )
+        elif self.load_as == "complex":
+            return ProteinComplex.from_atoms(
+                atoms, residue_dictionary=self.residue_dictionary, **constructor_kwargs
+            )
+        else:
+            raise ValueError(f"Unsupported load_as: {self.load_as}")
 
 
 register_bio_feature(StructureFeature)
diff --git a/src/bio_datasets/features/features.py b/src/bio_datasets/features/features.py
index f901e50..368b5f1 100644
--- a/src/bio_datasets/features/features.py
+++ b/src/bio_datasets/features/features.py
@@ -3,7 +3,6 @@
 
 Written to ensure compatibility with datasets loading / uploading when bio datasets not available.
 """
-import copy
 import json
 from typing import ClassVar, Dict, Optional, Union
 
@@ -48,12 +47,12 @@ def _encode_example(self, example):
             "Should be implemented by child class if `requires_encoding` is True"
         )
 
-    def decode_example(self, example):
+    def decode_example(self, example, token_per_repo_id=None):
         if self.requires_decoding:
-            return self._decode_example(example)
+            return self._decode_example(example, token_per_repo_id=token_per_repo_id)
         return example
 
-    def _decode_example(self, example):
+    def _decode_example(self, example, token_per_repo_id=None):
         raise NotImplementedError(
             "Should be implemented by child class if `requires_decoding` is True"
         )
@@ -65,7 +64,8 @@ def fallback_feature(self):
         )
 
 
-def encode_nested_example(schema, obj, level: int = 0):
+# because of recursion, we can't just call datasets encode_nested_example after checking for CustomFeature
+def encode_nested_example(schema, obj, level: int = 0):  # noqa: CCR001
     # Nested structures: we allow dict, list/tuples, sequences
     if isinstance(schema, dict):
         if level == 0 and obj is None:
@@ -188,14 +188,16 @@ def encode_nested_example(schema, obj, level: int = 0):
     return obj
 
 
-def decode_nested_example(
+def decode_nested_example(  # noqa: CCR001
     schema, obj, token_per_repo_id: Optional[Dict[str, Union[str, bool, None]]] = None
 ):
     """Decode a nested example.
     This is used since some features (in particular Audio and Image) have some logic during decoding.
 
-    To avoid iterating over possibly long lists, it first checks (recursively) if the first element that is not None or empty (if it is a sequence) has to be decoded.
-    If the first element needs to be decoded, then all the elements of the list will be decoded, otherwise they'll stay the same.
+    To avoid iterating over possibly long lists, it first checks (recursively) if the first element that
+    is not None or empty (if it is a sequence) has to be decoded.
+    If the first element needs to be decoded, then all the elements of the list will be decoded,
+    otherwise they'll stay the same.
     """
     # Nested structures: we allow dict, list/tuples, sequences
     if isinstance(schema, dict):
@@ -479,7 +481,7 @@ def decode_column(self, column: list, column_name: str):
         """
         return (
             [
-                bio_decode_nested_example(self[column_name], value)
+                decode_nested_example(self[column_name], value)
                 if value is not None
                 else None
                 for value in column
@@ -509,7 +511,7 @@ def decode_batch(
         for column_name, column in batch.items():
             decoded_batch[column_name] = (
                 [
-                    bio_decode_nested_example(
+                    decode_nested_example(
                         self[column_name], value, token_per_repo_id=token_per_repo_id
                     )
                     if value is not None
diff --git a/src/bio_datasets/info.py b/src/bio_datasets/info.py
index 83e2ecd..36032e0 100644
--- a/src/bio_datasets/info.py
+++ b/src/bio_datasets/info.py
@@ -2,7 +2,7 @@
 import dataclasses
 import json
 from dataclasses import asdict, dataclass
-from typing import ClassVar, List, Optional
+from typing import ClassVar, Dict, List, Optional
 
 from datasets.info import DatasetInfo
 from datasets.splits import SplitDict
@@ -53,8 +53,8 @@ def _to_yaml_dict(self) -> dict:
         return ret
 
     @classmethod
-    def from_dict(cls, dict):
-        return super().from_dict(dict)
+    def from_dict(cls, info_dict: Dict):
+        return super().from_dict(info_dict)
 
     def to_dict(self):
         new_info = self.copy()
diff --git a/src/bio_datasets/structure/__init__.py b/src/bio_datasets/structure/__init__.py
index e7de15e..7b3c10e 100644
--- a/src/bio_datasets/structure/__init__.py
+++ b/src/bio_datasets/structure/__init__.py
@@ -1,3 +1,19 @@
-from .biomolecule import Biomolecule
-from .chemical import *
-from .protein import *
+__all__ = [
+    "Biomolecule",
+    "BiomoleculeChain",
+    "BiomoleculeComplex",
+    "SmallMolecule",
+    "ProteinChain",
+    "ProteinComplex",
+    "ProteinDictionary",
+    "DNAChain",
+    "RNAChain",
+    "ResidueDictionary",
+]
+
+from .biomolecule import Biomolecule, BiomoleculeChain
+from .chemical import SmallMolecule
+from .complex import BiomoleculeComplex
+from .nucleic import DNAChain, RNAChain
+from .protein import ProteinChain, ProteinComplex, ProteinDictionary
+from .residue import ResidueDictionary
diff --git a/src/bio_datasets/structure/biomolecule.py b/src/bio_datasets/structure/biomolecule.py
index b701cde..50e5c98 100644
--- a/src/bio_datasets/structure/biomolecule.py
+++ b/src/bio_datasets/structure/biomolecule.py
@@ -1,5 +1,5 @@
 import io
-from typing import Callable, Dict, List, Optional, Tuple, Union
+from typing import Generic, List, Optional, TypeVar, Union
 
 import numpy as np
 from biotite import structure as bs
@@ -7,116 +7,24 @@
 from biotite.structure.residues import get_residue_starts
 
 from bio_datasets.np_utils import map_categories_to_indices
+from bio_datasets.structure.parsing import load_structure
 
-from .chemical.chemical import Molecule, T
-from .residue import ResidueDictionary, get_residue_starts_mask
+from .residue import (
+    ResidueDictionary,
+    create_complete_atom_array_from_restype_index,
+    get_residue_starts_mask,
+)
 
-ALL_EXTRA_FIELDS = ["occupancy", "b_factor", "atom_id", "charge"]
+# from biotite.structure.filter import filter_highest_occupancy_altloc  performed automatically by biotite
 
 
-def create_complete_atom_array_from_restype_index(
-    restype_index: np.ndarray,
-    residue_dictionary: ResidueDictionary,
-    chain_id: Tuple[str, np.ndarray],
-    extra_fields: Optional[List[str]] = None,
-    backbone_only: bool = False,
-):
-    """
-    Populate annotations from restype_index, assuming all atoms are present.
+ALL_EXTRA_FIELDS = ["occupancy", "b_factor", "atom_id", "charge"]
 
-    Assumes single chain for now
-    """
-    if isinstance(chain_id, np.ndarray):
-        unique_chain_ids = np.unique(chain_id)
-        chain_atom_arrays = []
-        chain_residue_starts = []
-        residue_starts_offset = 0
-        for chain_id in unique_chain_ids:
-            (
-                atom_array,
-                residue_starts,
-                full_annot_names,
-            ) = create_complete_atom_array_from_restype_index(
-                restype_index=restype_index,
-                residue_dictionary=residue_dictionary,
-                chain_id=chain_id,
-                extra_fields=extra_fields,
-                backbone_only=backbone_only,
-            )
-            chain_atom_arrays.append(atom_array)
-            chain_residue_starts.append(residue_starts + residue_starts_offset)
-            residue_starts_offset += len(atom_array)
-        concatenated_array = sum(chain_atom_arrays, bs.AtomArray(length=0))
-        for key in atom_array._annot.keys():
-            if key not in concatenated_array._annot:
-                concatenated_array.set_annotation(
-                    key,
-                    np.concatenate([atoms._annot[key] for atoms in chain_atom_arrays]),
-                )
-        return (
-            concatenated_array,
-            np.concatenate(chain_residue_starts),
-            full_annot_names,
-        )
-    else:
-        if backbone_only:
-            residue_sizes = len(residue_dictionary.backbone_atoms) * len(restype_index)
-        else:
-            residue_sizes = residue_dictionary.get_residue_sizes(
-                restype_index, chain_id
-            )
-            # (n_residues,) NOT (n_atoms,)
 
-        residue_starts = np.concatenate(
-            [[0], np.cumsum(residue_sizes)[:-1]]
-        )  # (n_residues,)
-        new_atom_array = bs.AtomArray(length=np.sum(residue_sizes))
-        chain_id = np.full(len(new_atom_array), chain_id, dtype="U4")
-        new_atom_array.set_annotation(
-            "chain_id",
-            chain_id,
-        )
-        full_annot_names = [
-            "chain_id",
-        ]
-        residue_index = (
-            np.cumsum(get_residue_starts_mask(new_atom_array, residue_starts)) - 1
-        )
-
-        relative_atom_index = (
-            np.arange(len(new_atom_array)) - residue_starts[residue_index]
-        )
-        atom_names = new_atom_array.atom_name
-        new_atom_array.set_annotation("restype_index", restype_index[residue_index])
-        atom_names = residue_dictionary.get_atom_names(
-            new_atom_array.restype_index, relative_atom_index, chain_id
-        )
-        new_atom_array.set_annotation("atom_name", atom_names)
-        new_atom_array.set_annotation(
-            "res_name",
-            np.array(residue_dictionary.residue_names)[new_atom_array.restype_index],
-        )
-        new_atom_array.set_annotation("res_index", residue_index)
-        new_atom_array.set_annotation("res_id", residue_index + 1)
-        new_atom_array.set_annotation(
-            "element", np.char.array(new_atom_array.atom_name).astype("U1")
-        )
-        full_annot_names += [
-            "atom_name",
-            "restype_index",
-            "res_name",
-            "res_index",
-            "res_id",
-        ]
-        if extra_fields is not None:
-            for f in extra_fields:
-                new_atom_array.add_annotation(
-                    f, dtype=float if f in ["occupancy", "b_factor"] else int
-                )
-        return new_atom_array, residue_starts, full_annot_names
+T = TypeVar("T", bound="Biomolecule")
 
 
-class Biomolecule(Molecule):
+class Biomolecule(Generic[T]):
     """Base class for biomolecule objects.
 
     Biomolecules (DNA, RNA and Proteins) are chains of residues.
@@ -134,16 +42,28 @@ def __init__(
         residue_dictionary: ResidueDictionary,
         verbose: bool = False,
         backbone_only: bool = False,
-        raise_error_on_unexpected_residue: bool = False,
+        keep_hydrogens: bool = False,
+        keep_oxt: bool = False,
+        raise_error_on_unexpected: bool = False,
+        replace_unexpected_with_unknown: bool = False,
     ):
         self.residue_dictionary = residue_dictionary
         self.backbone_only = backbone_only
-        self.raise_error_on_unexpected_residue = raise_error_on_unexpected_residue
-        atoms = self.convert_residues(atoms, self.residue_dictionary)
+        self.raise_error_on_unexpected = raise_error_on_unexpected
+        self.replace_unexpected_with_unknown = replace_unexpected_with_unknown
+        self.keep_hydrogens = keep_hydrogens
+        self.keep_oxt = keep_oxt
+        atoms = self.convert_residues(
+            atoms,
+            self.residue_dictionary,
+            replace_unexpected_with_unknown=self.replace_unexpected_with_unknown,
+        )
         atoms = self.filter_atoms(
             atoms,
             self.residue_dictionary,
-            raise_error_on_unexpected=self.raise_error_on_unexpected_residue,
+            raise_error_on_unexpected=self.raise_error_on_unexpected,
+            keep_hydrogens=self.keep_hydrogens,
+            keep_oxt=self.keep_oxt,
         )  # e.g. check for standard residues.
         self.atoms = self.standardise_atoms(
             atoms,
@@ -153,35 +73,93 @@ def __init__(
         )
         self._standardised = True
 
+    @property
+    def backbone_atoms(self):
+        return self.residue_dictionary.backbone_atoms
+
+    @classmethod
+    def from_file(
+        cls,
+        file_path,
+        file_type: Optional[str] = None,
+        residue_dictionary: Optional[ResidueDictionary] = None,
+        extra_fields: Optional[List[str]] = None,
+        **kwargs,
+    ):
+        if residue_dictionary is None:
+            residue_dictionary = (
+                ResidueDictionary.from_ccd_dict()
+            )  # TODO: better default?
+        atoms = load_structure(
+            file_path, file_type=file_type, extra_fields=extra_fields
+        )
+        return cls(atoms, residue_dictionary, **kwargs)
+
     @property
     def is_standardised(self):
         return self._standardised
 
     @staticmethod
-    def convert_residues(atoms: bs.AtomArray, residue_dictionary: ResidueDictionary):
+    def convert_residues(
+        atoms: bs.AtomArray,
+        residue_dictionary: ResidueDictionary,
+        replace_unexpected_with_unknown: bool = False,
+    ):
+        if replace_unexpected_with_unknown:
+            raise NotImplementedError("Not implemented")
         for conversion_dict in residue_dictionary.conversions or []:
             atom_swaps = conversion_dict["atom_swaps"]
+            element_swaps = conversion_dict["element_swaps"]
             from_mask = (atoms.res_name == conversion_dict["residue"]).astype(bool)
             for swap in atom_swaps:
                 atoms.atom_name[
                     from_mask & (atoms.atom_name == swap[0]).astype(bool)
                 ] = swap[1]
+            for swap in element_swaps:
+                atoms.element[
+                    from_mask & (atoms.element == swap[0]).astype(bool)
+                ] = swap[1]
             atoms.res_name[from_mask] = conversion_dict["to_residue"]
         return atoms
 
     @staticmethod
     def filter_atoms(
-        atoms, residue_dictionary, raise_error_on_unexpected: bool = False
+        atoms,
+        residue_dictionary: Optional[ResidueDictionary] = None,
+        raise_error_on_unexpected: bool = False,
+        keep_hydrogens: bool = False,
+        keep_oxt: bool = False,
     ):
-        expected_residue_mask = np.isin(
-            atoms.res_name, residue_dictionary.residue_names
-        )
-        if raise_error_on_unexpected and ~expected_residue_mask.any():
-            unexpected_residues = np.unique(atoms[~expected_residue_mask].res_name)
-            raise ValueError(
-                f"Found unexpected residues: {unexpected_residues} in atom array"
+        # drop water
+        atoms = atoms[atoms.res_name != "HOH"]
+        if not keep_hydrogens:
+            assert (
+                "element" in atoms._annot
+            ), "Elements must be present to exclude hydrogens"
+            atoms = atoms[~np.isin(atoms.element, ["H", "D"])]
+        if not keep_oxt:
+            # oxt complicates things for residue dictionary.
+            atoms = atoms[atoms.atom_name != "OXT"]
+        if residue_dictionary is not None:
+            expected_residue_mask = np.isin(
+                atoms.res_name, residue_dictionary.residue_names
             )
-        return atoms[expected_residue_mask]
+            if raise_error_on_unexpected and ~expected_residue_mask.any():
+                unexpected_residues = np.unique(atoms[~expected_residue_mask].res_name)
+                raise ValueError(
+                    f"Found unexpected residues: {unexpected_residues} in atom array"
+                )
+            return atoms[expected_residue_mask]
+        return atoms
+
+    @staticmethod
+    def reorder_chains(atoms):
+        chain_ids = np.unique(atoms.chain_id)
+        atom_arrs = []
+        for chain_id in chain_ids:
+            chain_mask = atoms.chain_id == chain_id
+            atom_arrs.append(atoms[chain_mask])
+        return sum(atom_arrs, bs.AtomArray(length=0))
 
     @staticmethod
     def standardise_atoms(
@@ -190,22 +168,33 @@ def standardise_atoms(
         verbose: bool = False,
         backbone_only: bool = False,
     ):
-        assert (
-            "element" in atoms._annot
-        ), "Elements must be present to exclude hydrogens"
-        atoms = atoms[~np.isin(atoms.element, ["H", "D"])]
+        atoms = Biomolecule.reorder_chains(atoms)
         residue_starts = get_residue_starts(atoms)
-        if "atomtype_index" not in atoms._annot:
+        if (
+            "atomtype_index" not in atoms._annot
+            and residue_dictionary.atom_types is not None
+        ):
             atoms.set_annotation(
                 "atomtype_index",
                 map_categories_to_indices(
                     atoms.atom_name, residue_dictionary.atom_types
                 ),
             )
+        if (
+            "elemtype_index" not in atoms._annot
+            and residue_dictionary.element_types is not None
+        ):
+            atoms.set_annotation(
+                "elemtype_index",
+                map_categories_to_indices(
+                    atoms.element, residue_dictionary.element_types
+                ),
+            )
         if "restype_index" not in atoms._annot:
             atoms.set_annotation(
-                "restype_index", residue_dictionary.resname_to_index(atoms.res_name)
+                "restype_index", residue_dictionary.res_name_to_index(atoms.res_name)
             )
+
         atoms.set_annotation(
             "res_index",
             np.cumsum(get_residue_starts_mask(atoms, residue_starts)) - 1,
@@ -275,6 +264,7 @@ def standardise_atoms(
                 or annot_name in full_annot_names
             ):
                 continue
+
             getattr(new_atom_array, annot_name)[
                 existing_atom_indices_in_full_array
             ] = annot.astype(new_atom_array._annot[annot_name].dtype)
@@ -328,6 +318,7 @@ def standardise_atoms(
             print("Filled in missing atoms:\n", "\n".join(missing_atoms_strings))
         new_atom_array.set_annotation("mask", mask)
         if backbone_only:
+            assert residue_dictionary.backbone_atoms is not None
             # TODO: more efficient backbone only
             new_atom_array = new_atom_array[
                 np.isin(new_atom_array.atom_name, residue_dictionary.backbone_atomss)
@@ -335,12 +326,6 @@ def standardise_atoms(
             full_residue_starts = get_residue_starts(new_atom_array)
         return new_atom_array
 
-    @classmethod
-    def from_pdb(cls, pdb_path: str):
-        pdbf = PDBFile.read(pdb_path)
-        atoms = pdbf.get_structure()
-        return cls(atoms)
-
     def to_pdb(self, pdb_path: str):
         # to write to pdb file, we have to drop nan coords
         atoms = self.atoms[~self.nan_mask]
@@ -364,13 +349,13 @@ def residue_index(self):
     @property
     def restype_index(self):
         # TODO: parameterise this via a name e.g. 'aa'
-        return self.atoms["restype_index"][self._residue_starts]
+        return self.atoms["res_type_index"][self._residue_starts]
 
     @property
     def sequence(self) -> str:
         return "".join(
-            self.residue_dictionary.residue_types[
-                self.atoms.restype_index[self._residue_starts]
+            self.residue_dictionary.residue_letters[
+                self.atoms.res_type_index[self._residue_starts]
             ]
         )
 
@@ -380,7 +365,13 @@ def num_residues(self) -> int:
 
     @property
     def backbone_mask(self):
-        return np.isin(self.atoms.atom_name, self.backbone_atoms)
+        assert self.residue_dictionary.backbone_atoms is not None
+        return np.isin(self.atoms.atom_name, self.residue_dictionary.backbone_atoms)
+
+    @property
+    def chains(self):
+        chain_ids = np.unique(self.atoms.chain_id)
+        return [self.get_chain(chain_id) for chain_id in chain_ids]
 
     def __len__(self):
         return self.num_residues  # n.b. -- not equal to len(self.atoms)
@@ -392,8 +383,11 @@ def __getitem__(self, key):
             return self.__class__(self.atoms[key])
 
     def backbone_coords(self, atom_names: Optional[List[str]] = None) -> np.ndarray:
+        if atom_names is None:
+            atom_names = self.backbone_atoms
+        # requires self.backbone_atoms to be in correct order
         assert all(
-            [atom in self.backbone_atoms for atom in atom_names]
+            atom in self.backbone_atoms for atom in atom_names
         ), f"Invalid entries in atom names: {atom_names}"
         assert self._standardised, "Atoms must be in standard order"
         backbone_coords = self.atoms.coord[self.backbone_mask].reshape(
@@ -416,7 +410,22 @@ def backbone_coords(self, atom_names: Optional[List[str]] = None) -> np.ndarray:
             ]
             return selected_coords
 
-    def distances(
+    def residue_all_atom_coords(self):
+        assert self.residue_dictionary.atom_types is not None
+        all_atom_coords = np.full(
+            (len(self.num_residues), len(self.residue_dictionary.atom_types), 3), np.nan
+        )
+        for ix, at in enumerate(self.residue_dictionary.atom_types):
+            # must be at most one atom per atom type per residue
+            at_mask = self.atoms.atom_name == at
+            residue_indices = self.atoms.residue_index[at_mask]
+            assert len(np.unique(residue_indices)) == len(
+                residue_indices
+            ), "Multiple atoms with same atom type in residue"
+            all_atom_coords[residue_indices, ix] = self.atoms.coord[at_mask]
+        return all_atom_coords
+
+    def residue_distances(
         self,
         atom_names: Union[str, List[str]],
         residue_mask_from: Optional[np.ndarray] = None,
@@ -459,14 +468,26 @@ def distances(
                 )
         return dists
 
-    def contacts(self, atom_name: str, threshold: float) -> np.ndarray:
-        return self.distances(atom_name, nan_fill="max") < threshold
+    def residue_contacts(
+        self,
+        atom_names: Union[str, List[str]],
+        threshold: float,
+        multi_atom_calc_type: str = "min",
+    ) -> np.ndarray:
+        return (
+            self.residue_distances(
+                atom_names, nan_fill="max", multi_atom_calc_type=multi_atom_calc_type
+            )
+            < threshold
+        )
 
     def backbone(self) -> T:
-        return self.__class__(self.atoms[self.backbone_mask])
+        # TODO: might need to also modify residue dictionary to avoid explicit nan atom coords
+        return self.__class__(self.atoms[self.backbone_mask], self.residue_dictionary)
 
-    def get_chain(self) -> "BiomoleculeChain":
-        raise NotImplementedError()
+    def get_chain(self, chain_id: str):
+        chain_filter = self.atoms.chain_id == chain_id
+        return self.__class__(self.atoms[chain_filter].copy(), self.residue_dictionary)
 
 
 class BiomoleculeChain(Biomolecule):
@@ -476,6 +497,10 @@ def __init__(
         residue_dictionary: ResidueDictionary,
         verbose: bool = False,
         backbone_only: bool = False,
+        keep_hydrogens: bool = False,
+        keep_oxt: bool = False,
+        raise_error_on_unexpected: bool = False,
+        replace_unexpected_with_unknown: bool = False,
     ):
         assert (
             len(np.unique(atoms.chain_id)) == 1
@@ -485,54 +510,72 @@ def __init__(
             residue_dictionary=residue_dictionary,
             verbose=verbose,
             backbone_only=backbone_only,
+            keep_hydrogens=keep_hydrogens,
+            keep_oxt=keep_oxt,
+            raise_error_on_unexpected=raise_error_on_unexpected,
+            replace_unexpected_with_unknown=replace_unexpected_with_unknown,
         )
 
+    @property
+    def chain_id(self):
+        return self.atoms.chain_id[0]
+
 
-class BiomoleculeComplex(Biomolecule):
+class BaseBiomoleculeComplex(Biomolecule):
     def __init__(self, chains: List[BiomoleculeChain]):
         self._chain_ids = [mol.chain_id for mol in chains]
         self._chains_lookup = {mol.chain_id: mol for mol in chains}
 
-    @property
-    def atoms(self):
-        return sum(
-            [prot.atoms for prot in self._proteins_lookup.values()],
-            bs.AtomArray(length=0),
+    def __str__(self):
+        return str(self._chains_lookup)
+
+    @classmethod
+    def from_atoms(
+        cls,
+        atoms: bs.AtomArray,
+        residue_dictionary: Optional[ResidueDictionary] = None,
+        **kwargs,
+    ) -> "BaseBiomoleculeComplex":
+        # basically ensures that chains are in alphabetical order and all constituents are single-chain.
+        chain_ids = sorted(np.unique(atoms.chain_id))
+        if residue_dictionary is None:
+            residue_dictionary = ResidueDictionary.from_ccd_dict()
+        return cls(
+            [
+                BiomoleculeChain(
+                    atoms[atoms.chain_id == chain_id], residue_dictionary, **kwargs
+                )
+                for chain_id in chain_ids
+            ]
         )
 
-    def get_chain(self, chain_id: str) -> "BiomoleculeChain":
+    def get_chain(self, chain_id: str):
         return self._chains_lookup[chain_id]
 
-    def interface(
-        self,
-        atom_names: Union[str, List[str]] = "CA",
-        chain_pair: Optional[Tuple[str, str]] = None,
-        threshold: float = 10.0,
-        nan_fill: Optional[Union[float, str]] = None,
-    ) -> T:
-        distances = self.interface_distances(
-            atom_names=atom_names, chain_pair=chain_pair, nan_fill=nan_fill
-        )
-        interface_mask = distances < threshold
-        return self.__class__.from_atoms(self.atoms[interface_mask])
+    def __getitem__(self, key):
+        return self.get_chain(key)
 
-    def interface_distances(
-        self,
-        atom_names: Union[str, List[str]] = "CA",
-        chain_pair: Optional[Tuple[str, str]] = None,
-        nan_fill: Optional[Union[float, str]] = None,
-    ) -> np.ndarray:
-        if chain_pair is None:
-            if len(self._chain_ids) != 2:
-                raise ValueError(
-                    "chain_pair must be specified for non-binary complexes"
+    @property
+    def atoms(self):
+        chain_atoms = [chain.atoms for chain in self._chains_lookup.values()]
+        atoms = sum(chain_atoms, bs.AtomArray(length=0))
+        for annot_name in chain_atoms[0]._annot:
+            if annot_name not in atoms._annot:
+                atoms.set_annotation(
+                    annot_name,
+                    np.concatenate([at._annot[annot_name] for at in chain_atoms]),
                 )
-            chain_pair = (self._chain_ids[0], self._chain_ids[1])
-        residue_mask_from = self.atoms.chain_id == chain_pair[0]
-        residue_mask_to = self.atoms.chain_id == chain_pair[1]
-        return self.distances(
-            atom_names=atom_names,
-            residue_mask_from=residue_mask_from,
-            residue_mask_to=residue_mask_to,
-            nan_fill=nan_fill,
+        return atoms
+
+    @classmethod
+    def from_file(
+        cls,
+        file_path: str,
+        file_type: Optional[str] = None,
+        extra_fields: Optional[List[str]] = None,
+        **kwargs,
+    ) -> T:
+        return cls.from_atoms(
+            load_structure(file_path, file_type=file_type, extra_fields=extra_fields),
+            **kwargs,
         )
diff --git a/src/bio_datasets/structure/chemical.py b/src/bio_datasets/structure/chemical.py
new file mode 100644
index 0000000..c88b88a
--- /dev/null
+++ b/src/bio_datasets/structure/chemical.py
@@ -0,0 +1,127 @@
+from typing import List
+
+import numpy as np
+from biotite import structure as bs
+from biotite.structure.info.ccd import get_from_ccd
+
+from bio_datasets.structure.biomolecule import Biomolecule
+from bio_datasets.structure.residue import ResidueDictionary, get_residue_starts_mask
+
+
+def get_smiles_from_ccd(res_name: str, program: str = "CACTVS"):
+    descriptor_cat = get_from_ccd("pdbx_chem_comp_descriptor", res_name)
+    canonical_smiles_mask = (
+        descriptor_cat["type"].as_array(str) == "SMILES_CANONICAL"
+    ) & (descriptor_cat["program"].as_array(str) == program)
+    assert (
+        canonical_smiles_mask.sum() == 1
+    ), "Expected exactly one canonical smiles entry"
+    smiles = descriptor_cat["descriptor"].as_array()[canonical_smiles_mask][0]
+    return smiles
+
+
+class SmallMolecule:
+    """A small molecule. This is treated as a single residue in the PDB.
+
+    Small molecules in the PDB are cross-referenced with the chemical component dictionary (CCD).
+    The three letter 'res_name' is a unique identifier for a chemical component dictionary entry.
+    The CCD maps to SMILES and InChI strings, as well as idealised 3D coordinates.
+
+    The true 3D coordinates are still the best representation - and already implicitly contain all bond information.
+
+    Refs:
+    CCD: https://www.wwpdb.org/data/ccd
+    General info on small molecules in the PDB: https://www.rcsb.org/docs/general-help/ligand-structure-quality-in-pdb-structures
+    """
+
+    def __init__(
+        self,
+        atoms: bs.AtomArray,
+        keep_hydrogens: bool = False,
+        verbose: bool = False,
+        keep_non_hetero: bool = False,
+    ):
+        atoms = self.filter_atoms(
+            atoms, keep_non_hetero=keep_non_hetero, keep_hydrogens=keep_hydrogens
+        )
+        atoms = self.standardise_atoms(atoms, verbose=verbose)
+        self.atoms = atoms
+        self._standardised = True
+        assert (
+            len(np.unique(atoms.res_id)) == 1
+        ), "Small molecules must be a single residue"
+
+    def __repr__(self):
+        return super().__repr__() + f": {self.res_name}"
+
+    @property
+    def res_name(self):
+        return self.atoms.res_name[0]
+
+    @property
+    def chain_id(self):
+        return self.atoms.chain_id[0]
+
+    @property
+    def bonds(self):
+        return self.atoms.bonds
+
+    @staticmethod
+    def standardise_atoms(atoms, verbose: bool = False):
+        assert np.all(atoms.res_name[0] == atoms.res_name), "Expected single residue"
+        residue_dictionary = ResidueDictionary.from_ccd_dict(
+            residue_names=[atoms.res_name[0]]
+        )
+        atoms = Biomolecule.standardise_atoms(
+            atoms,
+            residue_dictionary=residue_dictionary,
+            backbone_only=False,
+            verbose=verbose,
+        )
+        atoms.set_annotation(
+            "hetero", np.ones(len(atoms), dtype=bool)
+        )  # N.B. this may sometimes be misleading - e.g. if we convert a protein to a small molecule
+        atoms.bonds = bs.connect_via_residue_names(atoms, inter_residue=False)
+        return atoms
+
+    def filter_atoms(
+        self, atoms, keep_non_hetero: bool = False, keep_hydrogens: bool = False
+    ):
+        if not keep_hydrogens:
+            atoms = atoms[(atoms.element != "H") & (atoms.element != "D")]
+        if not keep_non_hetero:
+            atoms = atoms[atoms.hetero]
+        return atoms
+
+    def adjacency_matrix(self):
+        return self.bonds.adjacency_matrix()
+
+    def bond_type_matrix(self):
+        # convert sparse bond types to dense matrix; missing values are -1 (no bond)
+        return self.bonds.bond_type_matrix()
+
+    def to_smiles(self):
+        return get_smiles_from_ccd(self.res_name)
+
+    def to_rdkit(self):
+        raise NotImplementedError()
+
+
+def to_small_molecules(atoms: bs.AtomArray) -> List[SmallMolecule]:
+    """Break all polymer bonds, converting to small molecules ('residue gas').
+
+    TODO: check whether bond lookups are efficient / cached.
+    """
+    molecules = []
+    if "res_index" in atoms._annot:
+        res_indices = np.unique(atoms.res_index)
+    else:
+        atoms.set_annotation(
+            "res_index",
+            np.cumsum(get_residue_starts_mask(atoms)) - 1,
+        )
+        res_indices = np.unique(atoms.res_index)
+    for res_idx in res_indices:  # residue index should be sorted; res_id may not be
+        res_atoms = atoms[atoms.res_index == res_idx]
+        molecules.append(SmallMolecule(res_atoms, keep_non_hetero=True))
+    return molecules
diff --git a/src/bio_datasets/structure/chemical/__init__.py b/src/bio_datasets/structure/chemical/__init__.py
deleted file mode 100644
index b40982c..0000000
--- a/src/bio_datasets/structure/chemical/__init__.py
+++ /dev/null
@@ -1,3 +0,0 @@
-__all__ = ["Molecule"]
-
-from .chemical import Molecule
diff --git a/src/bio_datasets/structure/chemical/chemical.py b/src/bio_datasets/structure/chemical/chemical.py
deleted file mode 100644
index 8b809fa..0000000
--- a/src/bio_datasets/structure/chemical/chemical.py
+++ /dev/null
@@ -1,50 +0,0 @@
-from typing import Dict, Generic, Optional, TypeVar
-
-from biotite import structure as bs
-
-T = TypeVar("T", bound="Molecule")
-
-
-class Molecule(Generic[T]):
-    def __init__(
-        self,
-        atoms: bs.AtomArray,
-        verbose: bool = False,
-        standardisation_kwargs: Optional[Dict] = None,
-        backbone_only: bool = False,
-    ):
-        self.backbone_only = backbone_only
-        atoms = self.filter_atoms(atoms)
-        self.atoms, self._residue_starts = self.standardise_atoms(
-            atoms, verbose=verbose, **standardisation_kwargs
-        )
-        self._standardised = True
-
-    def filter_atoms(self, atoms: bs.AtomArray) -> bs.AtomArray:
-        raise NotImplementedError()
-
-    def standardise_atoms(self, atoms: bs.AtomArray) -> bs.AtomArray:
-        raise NotImplementedError()
-
-
-class SmallMolecule:
-    """A small molecule. This is treated as a single residue in the PDB.
-
-    Small molecules in the PDB are cross-referenced with the chemical component dictionary (CCD).
-    The three letter 'res_name' is a unique identifier for a chemical component dictionary entry.
-    The CCD maps to SMILES and InChI strings, as well as idealised 3D coordinates.
-
-    Refs:
-    CCD: https://www.wwpdb.org/data/ccd
-    General info on small molecules in the PDB: https://www.rcsb.org/docs/general-help/ligand-structure-quality-in-pdb-structures
-
-    We want to provide the option to load this information into rdkit format, e.g. for graph representations.
-
-    TODO: decide whether to load residue dictionary from CCD...
-    """
-
-    def filter_atoms(self, atoms):
-        return atoms[atoms.hetero]
-
-    def standardise_atoms(self, atoms):
-        return atoms, None
diff --git a/src/bio_datasets/structure/chemical/library/README.md b/src/bio_datasets/structure/chemical/library/README.md
deleted file mode 100644
index 1441e86..0000000
--- a/src/bio_datasets/structure/chemical/library/README.md
+++ /dev/null
@@ -1,5 +0,0 @@
-https://www.wwpdb.org/data/ccd
-
-The Chemical Component Dictionary is as an external reference file describing all residue and small molecule components found in PDB entries. This dictionary contains detailed chemical descriptions for standard and modified amino acids/nucleotides, small molecule ligands, and solvent molecules. Each chemical definition includes descriptions of chemical properties such as stereochemical assignments, chemical descriptors (SMILES & InChI), systematic chemical names, and idealized coordinates (generated using Molecular Networks' Corina, and if there are issues, OpenEye's OMEGA).
-
-It's prob unnecessary to actually download anything - biotite.info should handle this.
diff --git a/src/bio_datasets/structure/complex.py b/src/bio_datasets/structure/complex.py
new file mode 100644
index 0000000..0bb99cf
--- /dev/null
+++ b/src/bio_datasets/structure/complex.py
@@ -0,0 +1,240 @@
+import string
+from itertools import product
+from typing import Dict, Iterator, List, Optional, Tuple, Union
+
+import numpy as np
+from biotite import structure as bs
+
+from .biomolecule import BaseBiomoleculeComplex, BiomoleculeChain, T
+from .chemical import SmallMolecule
+from .nucleic import DNAChain, RNAChain
+from .protein import ProteinChain, ProteinDictionary
+from .residue import ResidueDictionary, get_res_categories
+
+
+def chain_name_generator():
+    # Single letter chains from A to Z
+    single_letters = string.ascii_uppercase
+    for letter in single_letters:
+        yield letter
+
+    # Double letter chains AA, AB, ..., ZZ, then AAA, AAB, etc.
+    for length in range(2, 1e3):  # Extend as needed (e.g., up to "ZZZZ")
+        for combo in product(single_letters, repeat=length):
+            yield "".join(combo)
+
+
+def _get_presets_by_molecule_type(
+    category_to_res_dict_preset_name: Optional[Dict[str, str]] = None,
+    use_canonical_presets: bool = True,
+):
+    if use_canonical_presets:
+        assert (
+            category_to_res_dict_preset_name is None
+        ), "Cannot specify both category_to_res_dict_preset_name and use_canonical_presets"
+        category_to_res_dict_preset_name = {
+            "protein": "protein",
+            "dna": "dna",
+            "rna": "rna",
+        }
+    else:
+        category_to_res_dict_preset_name = category_to_res_dict_preset_name or {
+            "protein": "protein_all",
+            "dna": "dna_all",
+            "rna": "rna_all",
+        }
+
+    return category_to_res_dict_preset_name
+
+
+class BiomoleculeComplex(BaseBiomoleculeComplex):
+    """A collection of biomolecules, each represented by its own class type.
+
+    As well as providing access to molecule type-specific methods, this supports
+    use of different residue dictionaries for different molecule types, which
+    in turn, together with special classes, supports different methods and behaviours
+    for different molecule types.
+
+    To enable this, the `category_to_res_dict_preset_name` argument should be used to
+    specify the preset name of the residue dictionary to use for each chain category
+    (i.e. "protein", "dna", "rna"), or `use_canonical_presets` can be set to `True`
+    to use the canonical presets for protein, dna, and rna.
+    """
+
+    @staticmethod
+    def split_relabel_chain(chain_atoms: bs.AtomArray, chain_name_gen: Iterator[str]):
+        new_arrs = []
+        chain_atoms.set_annotation(
+            "molecule_type", get_res_categories(chain_atoms.res_name)
+        )
+        molecule_types = chain_atoms.molecule_type
+        if len(np.unique(molecule_types)) == 1:
+            chain_atoms.set_annotation("auth_chain_id", chain_atoms.chain_id)
+            chain_atoms.set_annotation(
+                "chain_id", np.full_like(chain_atoms.chain_id, next(chain_name_gen))
+            )
+            new_arrs.append(chain_atoms)
+        else:
+            for molecule_type in np.unique(molecule_types):
+                if molecule_type == "small_molecule":
+                    # each residue is a separate small molecule
+                    all_small_molecule_atoms = chain_atoms[
+                        chain_atoms.molecule_type == "small_molecule"
+                    ]
+                    res_ids = np.unique(all_small_molecule_atoms.res_id)
+                    for res_id in res_ids:
+                        molecule_atoms = all_small_molecule_atoms[
+                            all_small_molecule_atoms.res_id == res_id
+                        ]
+                        molecule_atoms.set_annotation(
+                            "auth_chain_id", molecule_atoms.chain_id
+                        )
+                        molecule_atoms.set_annotation(
+                            "chain_id",
+                            np.full_like(molecule_atoms.chain_id, next(chain_name_gen)),
+                        )
+                        new_arrs.append(molecule_atoms)
+                else:
+                    molecule_atoms = chain_atoms[
+                        chain_atoms.molecule_type == molecule_type
+                    ]
+                    molecule_atoms.set_annotation(
+                        "auth_chain_id", molecule_atoms.chain_id
+                    )
+                    molecule_atoms.set_annotation(
+                        "chain_id",
+                        np.full_like(molecule_atoms.chain_id, next(chain_name_gen)),
+                    )
+                    new_arrs.append(molecule_atoms)
+        return new_arrs
+
+    @staticmethod
+    def split_relabel_chains(atoms: bs.AtomArray):
+        chain_ids = np.unique(atoms.chain_id)
+        new_arrs = []
+        chain_name_gen = chain_name_generator()
+        for chain_id in chain_ids:
+            chain_atoms = atoms[atoms.chain_id == chain_id]
+            new_arrs += BiomoleculeComplex.split_relabel_chain(
+                chain_atoms, chain_name_gen
+            )
+        # TODO: add annotations also.
+        relabelled_atoms = sum(new_arrs, bs.AtomArray(length=0))
+        for key in atoms._annot.keys():
+            if key not in relabelled_atoms._annot:
+                relabelled_atoms.set_annotation(
+                    key,
+                    np.concatenate(
+                        [molecule_atoms._annot[key] for molecule_atoms in new_arrs]
+                    ),
+                )
+        relabelled_atoms.set_annotation(
+            "molecule_type", get_res_categories(relabelled_atoms.res_name)
+        )
+        return relabelled_atoms
+
+    @classmethod
+    def from_atoms(
+        cls,
+        atoms: bs.AtomArray,
+        category_to_res_dict_preset_name: Optional[Dict[str, str]] = None,
+        use_canonical_presets: bool = True,
+    ):
+        """N.B. default residue dictionaries exclude non-canonical residues."""
+        chains = []
+        category_to_res_dict_preset_name = _get_presets_by_molecule_type(
+            category_to_res_dict_preset_name, use_canonical_presets
+        )
+        molecule_type_objects = {
+            "protein": ProteinChain,
+            "dna": DNAChain,
+            "rna": RNAChain,
+            "small_molecule": SmallMolecule,
+        }
+
+        atoms = BiomoleculeComplex.filter_atoms(atoms, keep_hydrogens=False)
+        atoms = BiomoleculeComplex.split_relabel_chains(atoms)
+
+        for chain_id in np.unique(atoms.chain_id):
+            chain_categories = atoms.molecule_type[atoms.chain_id == chain_id]
+            assert len(np.unique(chain_categories)) == 1
+            chain_category = chain_categories[0]
+            if chain_category in ["protein", "dna", "rna"]:
+                dict_cls = (
+                    ProteinDictionary
+                    if chain_category == "protein"
+                    else ResidueDictionary
+                )
+                chain = molecule_type_objects[chain_category](
+                    atoms[atoms.chain_id == chain_id],
+                    residue_dictionary=dict_cls.from_preset(
+                        category_to_res_dict_preset_name[chain_category]
+                    ),
+                )
+            elif chain_category == "small_molecule":
+                chain = molecule_type_objects["small_molecule"](
+                    atoms[atoms.chain_id == chain_id],
+                )
+            else:
+                raise ValueError(f"Unsupported chain category: {chain_category}")
+            chains.append(chain)
+
+        return cls(chains)
+
+    @property
+    def atoms(self):
+        return sum(
+            [chain.atoms for chain in self._chains_lookup.values()],
+            bs.AtomArray(length=0),
+        )
+
+    @property
+    def chain_ids(self):
+        return self._chain_ids
+
+    @property
+    def chains(self):
+        return [(chain_id, self.get_chain(chain_id)) for chain_id in self.chain_ids]
+
+    def get_chain(self, chain_id: str) -> "BiomoleculeChain":
+        return self._chains_lookup[chain_id]
+
+    def interface(
+        self,
+        atom_names: Union[str, List[str]] = "CA",
+        chain_pair: Optional[Tuple[str, str]] = None,
+        threshold: float = 10.0,
+        nan_fill: Optional[Union[float, str]] = None,
+    ) -> T:
+        distances = self.interface_distances(
+            atom_names=atom_names, chain_pair=chain_pair, nan_fill=nan_fill
+        )
+        interface_mask = distances < threshold
+        return self.__class__.from_atoms(self.atoms[interface_mask])
+
+    def interface_distances(
+        self,
+        atom_names: Union[str, List[str]] = "CA",
+        chain_pair: Optional[Tuple[str, str]] = None,
+        nan_fill: Optional[Union[float, str]] = None,
+    ) -> np.ndarray:
+        if chain_pair is None:
+            if len(self._chain_ids) != 2:
+                raise ValueError(
+                    "chain_pair must be specified for non-binary complexes"
+                )
+            chain_pair = (self._chain_ids[0], self._chain_ids[1])
+        residue_mask_from = self.atoms.chain_id == chain_pair[0]
+        residue_mask_to = self.atoms.chain_id == chain_pair[1]
+        return self.distances(
+            atom_names=atom_names,
+            residue_mask_from=residue_mask_from,
+            residue_mask_to=residue_mask_to,
+            nan_fill=nan_fill,
+        )
+
+    def __str__(self):
+        return str(self._chains_lookup)
+
+    def __repr__(self):
+        return f"{self.__class__.__name__}: {str(self._chains_lookup)}"
diff --git a/src/bio_datasets/structure/chemical/library/.gitkeep b/src/bio_datasets/structure/library/.gitkeep
similarity index 100%
rename from src/bio_datasets/structure/chemical/library/.gitkeep
rename to src/bio_datasets/structure/library/.gitkeep
diff --git a/src/bio_datasets/structure/nucleic/__init__.py b/src/bio_datasets/structure/nucleic/__init__.py
new file mode 100644
index 0000000..ce56843
--- /dev/null
+++ b/src/bio_datasets/structure/nucleic/__init__.py
@@ -0,0 +1,4 @@
+__all__ = ["DNAChain", "RNAChain"]
+
+from .dna import DNAChain
+from .rna import RNAChain
diff --git a/src/bio_datasets/structure/nucleic/dna.py b/src/bio_datasets/structure/nucleic/dna.py
new file mode 100644
index 0000000..48e71d8
--- /dev/null
+++ b/src/bio_datasets/structure/nucleic/dna.py
@@ -0,0 +1,69 @@
+from typing import Optional
+
+from biotite import structure as bs
+
+from bio_datasets.structure.residue import (
+    ResidueDictionary,
+    get_all_residue_names,
+    register_preset_res_dict,
+)
+
+from .nucleic import NucleotideChain, dna_nucleotides, residue_atoms, residue_elements
+
+dna_residue_atoms = {res: residue_atoms[res] for res in dna_nucleotides}
+dna_residue_elements = {res: residue_elements[res] for res in dna_nucleotides}
+# biotite excludes some less central atoms
+backbone_atoms = [
+    "OP3",
+    "P",
+    "OP1",
+    "OP2",
+    "O5'",
+    "C5'",
+    "C4'",
+    "O4'",
+    "C3'",
+    "O3'",
+    "C2'",
+    "C1'",
+]
+
+
+register_preset_res_dict(
+    "dna", residue_names=dna_nucleotides, backbone_atoms=backbone_atoms
+)
+
+register_preset_res_dict(
+    "dna_all",
+    residue_names=get_all_residue_names("dna"),
+    backbone_atoms=backbone_atoms,
+)
+
+
+# TODO: add DNAMixin if we want to add more dna specific functionality
+class DNAChain(NucleotideChain):
+    def __init__(
+        self,
+        atoms: bs.AtomArray,
+        residue_dictionary: Optional[ResidueDictionary] = None,
+        verbose: bool = False,
+        backbone_only: bool = False,
+        drop_hydrogens: bool = True,
+        map_nonstandard_nucleotides: bool = False,
+        nonstandard_as_lowercase: bool = False,
+        raise_error_on_unexpected: bool = False,
+        replace_unexpected_with_unknown: bool = False,
+    ):
+        if residue_dictionary is None:
+            residue_dictionary = ResidueDictionary.from_preset("dna")
+        super().__init__(
+            atoms,
+            residue_dictionary=residue_dictionary,
+            verbose=verbose,
+            backbone_only=backbone_only,
+            drop_hydrogens=drop_hydrogens,
+            map_nonstandard_nucleotides=map_nonstandard_nucleotides,
+            nonstandard_as_lowercase=nonstandard_as_lowercase,
+            raise_error_on_unexpected=raise_error_on_unexpected,
+            replace_unexpected_with_unknown=replace_unexpected_with_unknown,
+        )
diff --git a/src/bio_datasets/structure/nucleic/nucleic.py b/src/bio_datasets/structure/nucleic/nucleic.py
new file mode 100644
index 0000000..ec88235
--- /dev/null
+++ b/src/bio_datasets/structure/nucleic/nucleic.py
@@ -0,0 +1,95 @@
+import copy
+from dataclasses import field
+from typing import Dict, List, Optional
+
+import numpy as np
+from biotite import structure as bs
+from biotite.structure.filter import (
+    _canonical_nucleotide_list,
+    _phosphate_backbone_atoms,
+)
+from biotite.structure.info.ccd import get_ccd
+from biotite.structure.io.pdbx import get_component
+
+from bio_datasets.structure.biomolecule import BiomoleculeChain
+from bio_datasets.structure.residue import ResidueDictionary
+
+dna_nucleotides = ["DA", "DC", "DG", "DT"]
+rna_nucleotides = ["A", "C", "G", "U"]
+
+
+def get_residue_atoms_and_elements(residue_names):
+    residue_atoms = {}
+    residue_elements = {}
+    ccd_data = get_ccd()
+    for resname in residue_names:
+        comp = get_component(ccd_data, res_name=resname)
+        atoms = [
+            at
+            for at in comp.atom_name
+            if not at.startswith("H") and not at.startswith("D")
+        ]
+        elements = [
+            elem
+            for at, elem in zip(comp.atom_name, comp.element)
+            if elem != "H" and elem != "D" and at != "OXT"
+        ]
+        assert len(atoms) == len(elements)
+        residue_atoms[resname] = atoms
+        residue_elements[resname] = elements
+
+    return residue_atoms, residue_elements
+
+
+residue_atoms, residue_elements = get_residue_atoms_and_elements(
+    _canonical_nucleotide_list
+)
+
+
+class NucleotideDictionary(ResidueDictionary):
+
+    """Defaults configure a dictionary with just the 20 standard amino acids"""
+
+    # TODO: these are actually all constants
+    residue_names: np.ndarray = field(
+        default_factory=lambda: copy.deepcopy(_canonical_nucleotide_list)
+    )
+    residue_atoms: Dict[str, List[str]] = field(
+        default_factory=lambda: copy.deepcopy(residue_atoms)
+    )
+    residue_elements: Dict[str, List[str]] = field(
+        default_factory=lambda: copy.deepcopy(residue_elements)
+    )
+    backbone_atoms: List[str] = field(
+        default_factory=lambda: _phosphate_backbone_atoms
+    )  # just core bond-forming? atoms
+    unknown_residue_name: str = field(
+        default_factory=lambda: "UNK"
+    )  # TODO: check if this is correct
+
+
+class NucleotideChain(BiomoleculeChain):
+    def __init__(
+        self,
+        atoms: bs.AtomArray,
+        residue_dictionary: Optional[ResidueDictionary] = None,
+        verbose: bool = False,
+        backbone_only: bool = False,
+        drop_hydrogens: bool = True,
+        map_nonstandard_nucleotides: bool = False,
+        nonstandard_as_lowercase: bool = False,
+    ):
+        if residue_dictionary is None:
+            residue_dictionary = NucleotideDictionary()
+        if map_nonstandard_nucleotides:
+            # https://www.biotite-python.org/latest/apidoc/biotite.structure.map_nucleotide.html#biotite.structure.map_nucleotide
+            raise NotImplementedError(
+                "Matching non-standard nucleotides not yet implemented"
+            )
+        super().__init__(
+            atoms,
+            residue_dictionary=residue_dictionary,
+            verbose=verbose,
+            backbone_only=backbone_only,
+            drop_hydrogens=drop_hydrogens,
+        )
diff --git a/src/bio_datasets/structure/nucleic/rna.py b/src/bio_datasets/structure/nucleic/rna.py
new file mode 100644
index 0000000..6420b8a
--- /dev/null
+++ b/src/bio_datasets/structure/nucleic/rna.py
@@ -0,0 +1,70 @@
+from typing import Optional
+
+from biotite import structure as bs
+
+from bio_datasets.structure.residue import (
+    ResidueDictionary,
+    get_all_residue_names,
+    register_preset_res_dict,
+)
+
+from .nucleic import NucleotideChain, residue_atoms, residue_elements, rna_nucleotides
+
+rna_residue_atoms = {res: residue_atoms[res] for res in rna_nucleotides}
+rna_residue_elements = {res: residue_elements[res] for res in rna_nucleotides}
+# biotite excludes some less central atoms
+backbone_atoms = [
+    "OP3",
+    "P",
+    "OP1",
+    "OP2",
+    "O5'",
+    "C5'",
+    "C4'",
+    "O4'",
+    "C3'",
+    "O3'",
+    "C2'",
+    "O2'",
+    "C1'",
+]
+
+register_preset_res_dict(
+    "rna", residue_names=rna_nucleotides, backbone_atoms=backbone_atoms
+)
+
+register_preset_res_dict(
+    "rna_all",
+    residue_names=get_all_residue_names("rna"),
+    backbone_atoms=backbone_atoms,
+    unknown_residue_name="UNK",
+)
+
+
+# TODO: add RNAMixin if we want to add more dna specific functionality
+class RNAChain(NucleotideChain):
+    def __init__(
+        self,
+        atoms: bs.AtomArray,
+        residue_dictionary: Optional[ResidueDictionary] = None,
+        verbose: bool = False,
+        backbone_only: bool = False,
+        drop_hydrogens: bool = True,
+        map_nonstandard_nucleotides: bool = False,
+        nonstandard_as_lowercase: bool = False,
+        raise_error_on_unexpected: bool = False,
+        replace_unexpected_with_unknown: bool = False,
+    ):
+        if residue_dictionary is None:
+            residue_dictionary = ResidueDictionary.from_preset("rna")
+        super().__init__(
+            atoms,
+            residue_dictionary=residue_dictionary,
+            verbose=verbose,
+            backbone_only=backbone_only,
+            drop_hydrogens=drop_hydrogens,
+            map_nonstandard_nucleotides=map_nonstandard_nucleotides,
+            nonstandard_as_lowercase=nonstandard_as_lowercase,
+            raise_error_on_unexpected=raise_error_on_unexpected,
+            replace_unexpected_with_unknown=replace_unexpected_with_unknown,
+        )
diff --git a/src/bio_datasets/structure/parsing.py b/src/bio_datasets/structure/parsing.py
new file mode 100644
index 0000000..1b26781
--- /dev/null
+++ b/src/bio_datasets/structure/parsing.py
@@ -0,0 +1,368 @@
+import gzip
+import os
+from os import PathLike
+from typing import Optional
+
+import numpy as np
+
+from bio_datasets import config as bio_config
+
+if bio_config.FASTPDB_AVAILABLE:
+    import fastpdb
+
+if bio_config.FOLDCOMP_AVAILABLE:
+    import foldcomp
+
+from biotite import structure as bs
+from biotite.structure.filter import (
+    filter_first_altloc,
+    filter_highest_occupancy_altloc,
+)
+from biotite.structure.io import pdbx
+from biotite.structure.io.pdb import PDBFile
+from biotite.structure.io.pdbx.convert import (
+    _filter_model,
+    _get_block,
+    _get_model_starts,
+)
+from biotite.structure.residues import get_residue_starts
+
+from .residue import (
+    ResidueDictionary,
+    create_complete_atom_array_from_restype_index,
+    get_residue_starts_mask,
+)
+
+FILE_TYPE_TO_EXT = {
+    "pdb": "pdb",
+    "PDB": "pdb",
+    "CIF": "cif",
+    "cif": "cif",
+    "bcif": "bcif",
+    "FCZ": "fcz",
+    "fcz": "fcz",
+    "foldcomp": "fcz",
+}
+
+
+def is_open_compatible(file):
+    return isinstance(file, (str, PathLike))
+
+
+def fill_missing_polymer_chain_residues(
+    chain_atoms, complete_res_ids, restype_index, residue_dict, chain_id
+):
+    """Fill in missing residues for a single polymer chain."""
+    missing_res_mask = ~np.isin(complete_res_ids, chain_atoms.res_id)
+    missing_atoms, _, _ = create_complete_atom_array_from_restype_index(
+        restype_index[missing_res_mask],
+        residue_dict,
+        chain_id,
+        res_id=complete_res_ids[missing_res_mask],
+    )
+
+    missing_atoms.set_annotation(
+        "altloc_id", np.full(len(missing_atoms), ".").astype("str")
+    )
+    missing_atoms.set_annotation(
+        "auth_chain_id",
+        np.full(len(missing_atoms), chain_id).astype("str"),
+    )
+    missing_atoms.set_annotation(
+        "auth_res_id", np.full(len(missing_atoms), -1).astype(int)
+    )
+    if "occupancy" in chain_atoms._annot:
+        raise NotImplementedError("occupancy not supported yet")
+    complete_atoms = chain_atoms + missing_atoms
+    annots_to_concat = [
+        "altloc_id",
+        "auth_chain_id",
+        "auth_res_id",
+    ]
+    for annot in annots_to_concat:
+        complete_atoms.set_annotation(
+            annot,
+            np.concatenate([chain_atoms._annot[annot], missing_atoms._annot[annot]]),
+        )
+
+    residue_starts = get_residue_starts(complete_atoms)
+
+    res_perm = np.argsort(complete_atoms.res_id[residue_starts])
+    residue_sizes = np.diff(np.append(residue_starts, len(complete_atoms)))
+
+    permuted_residue_starts = residue_starts[res_perm]
+    permuted_residue_sizes = residue_sizes[res_perm]
+
+    permuted_residue_starts_atom = np.repeat(
+        permuted_residue_starts, permuted_residue_sizes
+    )
+    post_perm_res_changes = (
+        permuted_residue_starts_atom[1:] != permuted_residue_starts_atom[:-1]
+    )
+    post_perm_residue_starts = np.concatenate(
+        [[0], np.where(post_perm_res_changes)[0] + 1]
+    )
+    _post_perm_res_index = (
+        np.cumsum(get_residue_starts_mask(complete_atoms, post_perm_residue_starts)) - 1
+    )
+
+    permuted_relative_atom_index = (
+        np.arange(len(complete_atoms)) - post_perm_residue_starts[_post_perm_res_index]
+    )
+
+    atom_perm = permuted_residue_starts_atom + permuted_relative_atom_index
+
+    complete_atoms = complete_atoms[atom_perm]
+    return complete_atoms
+
+
+def fill_missing_polymer_residues(
+    structure, entity_poly_seq, poly_entity_ids, poly_chain_ids
+):
+    """Fill in missing residues for polymer entities."""
+    processed_chain_atoms = []
+    residue_dict = ResidueDictionary.from_ccd_dict()
+    for entity_chain_ids, entity_id in zip(poly_chain_ids, poly_entity_ids):
+        poly_seq_entity_mask = (
+            entity_poly_seq["entity_id"].as_array(int, -1) == entity_id
+        )
+        if not poly_seq_entity_mask.any():
+            for chain_id in entity_chain_ids.split(","):
+                processed_chain_atoms.append(
+                    structure[structure.auth_chain_id == chain_id]
+                )
+        else:
+            complete_res_ids = entity_poly_seq["num"].as_array(int, -1)[
+                poly_seq_entity_mask
+            ]
+            entity_res_name = entity_poly_seq["mon_id"].as_array(str)[
+                poly_seq_entity_mask
+            ]
+            entity_restype_index = residue_dict.res_name_to_index(entity_res_name)
+
+            for chain_id in entity_chain_ids.split(","):
+                chain_atoms = structure[
+                    (structure.auth_chain_id == chain_id)
+                    & (structure.entity_id == entity_id)
+                ]
+                complete_atoms = fill_missing_polymer_chain_residues(
+                    chain_atoms,
+                    complete_res_ids,
+                    entity_restype_index,
+                    residue_dict,
+                    chain_id,
+                )
+                complete_atoms.set_annotation(
+                    "entity_id", np.full(len(complete_atoms), entity_id).astype(int)
+                )
+
+                processed_chain_atoms.append(complete_atoms)
+    return processed_chain_atoms
+
+
+def _fill_missing_residues(structure: bs.AtomArray, block):
+    processed_chain_atoms = []
+    entity_poly = block["entity_poly"]
+    entity_poly_seq = block["entity_poly_seq"]
+    poly_chain_ids = entity_poly["pdbx_strand_id"].as_array(str)
+    poly_entity_ids = entity_poly["entity_id"].as_array(int, -1)
+    entity_ids = block["entity"]["id"].as_array(int, -1)
+
+    nonpoly_entity_mask = ~np.isin(entity_ids, poly_entity_ids)
+    nonpoly_entity_ids = entity_ids[nonpoly_entity_mask]
+    for entity_id in nonpoly_entity_ids:
+        processed_chain_atoms.append(structure[structure.entity_id == entity_id])
+
+    processed_chain_atoms += fill_missing_polymer_residues(
+        structure, entity_poly_seq, poly_entity_ids, poly_chain_ids
+    )
+
+    filled_structure = sum(processed_chain_atoms, bs.AtomArray(length=0))
+    for key in structure._annot.keys():
+        if key not in filled_structure._annot:
+            filled_structure.set_annotation(
+                key,
+                np.concatenate(
+                    [chain_atoms._annot[key] for chain_atoms in processed_chain_atoms]
+                ),
+            )
+    return filled_structure
+
+
+def _load_cif_structure(
+    fpath_or_handler,
+    file_type,
+    model=1,
+    extra_fields=None,
+    fill_missing_residues=False,
+    altloc="first",
+):
+    """Load a structure from cif or binary cif format.
+
+    Cif files contain canonical labelling of res id chain id etc.
+    as well as 'auth' labelling, which is what is shown in the pdb file.
+
+    Optionally fill in missing residues with nan coordinates and standard atom names,
+    by cross-referencing the entity_poly_seq header with the atom_site information and
+    the CCD dictionary.
+
+    TODO: an alternative to standardising here would be standardising within standardise_atoms
+    if an additional kwarg (some map from res id to label res id) is provided.
+
+    This would then generalise to e.g. aligning to uniprot as well, which would be extremely nice.
+    Would be good to write some generic residue mapping utilites to allow this.
+    """
+    # we use filter_altloc all to make it easier to get the chain id mapping
+    if file_type == "cif":
+        pdbxf = pdbx.CIFFile.read(fpath_or_handler)
+    else:
+        pdbxf = pdbx.BinaryCIFFile.read(fpath_or_handler)
+    extra_fields = extra_fields or (["occupancy"] if altloc == "occupancy" else [])
+    if "occupancy" not in extra_fields and altloc == "occupancy":
+        extra_fields.append("occupancy")
+    structure = pdbx.get_structure(
+        pdbxf,
+        model=model,
+        extra_fields=extra_fields,
+        use_author_fields=False,  # be careful with this...
+        altloc="all",  # handle later so that atom site lines up
+    )
+    # auth_chain_id -> chain_id mapping from atom_site
+    block = _get_block(pdbxf, None)
+    atom_site = block["atom_site"]
+    models = atom_site["pdbx_PDB_model_num"].as_array(np.int32)
+    model_starts = _get_model_starts(models)
+    atom_site = _filter_model(atom_site, model_starts, model)
+    structure.set_annotation("auth_chain_id", atom_site["auth_asym_id"].as_array(str))
+    structure.set_annotation("auth_res_id", atom_site["auth_seq_id"].as_array(int, -1))
+    structure.set_annotation(
+        "entity_id", atom_site["label_entity_id"].as_array(int, -1)
+    )
+
+    if not fill_missing_residues:
+        filled_structure = structure
+    else:
+        filled_structure = _fill_missing_residues(structure, block)
+
+    if altloc == "occupancy":
+        return filled_structure[
+            filter_highest_occupancy_altloc(
+                filled_structure, filled_structure.altloc_id
+            )
+        ]
+    elif altloc == "first":
+        return filled_structure[
+            filter_first_altloc(filled_structure, filled_structure.altloc_id)
+        ]
+    elif altloc == "all":
+        return filled_structure
+    else:
+        raise ValueError(f"'{altloc}' is not a valid 'altloc' option")
+
+
+def _load_pdb_structure(
+    fpath_or_handler,
+    model=1,
+    extra_fields=None,
+):
+    if bio_config.FASTPDB_AVAILABLE:
+        pdbf = fastpdb.PDBFile.read(fpath_or_handler)
+    else:
+        pdbf = PDBFile.read(fpath_or_handler)
+    structure = pdbf.get_structure(
+        model=model,
+        extra_fields=extra_fields,
+    )
+    return structure
+
+
+def _load_foldcomp_structure(
+    fpath_or_handler,
+    model=1,
+    extra_fields=None,
+):
+    if not bio_config.FOLDCOMP_AVAILABLE:
+        raise ImportError(
+            "Foldcomp is not installed. Please install it with `pip install foldcomp`"
+        )
+
+    if is_open_compatible(fpath_or_handler):
+        with open(fpath_or_handler, "rb") as fcz:
+            fcz_binary = fcz.read()
+    else:
+        raise ValueError("Unsupported file type: expected path or bytes handler")
+    (_, pdb_str) = foldcomp.decompress(fcz_binary)
+    lines = pdb_str.splitlines()
+    pdbf = PDBFile()
+    pdbf.lines = lines
+    structure = pdbf.get_structure(
+        model=model,
+        extra_fields=extra_fields,
+    )
+    return structure
+
+
+def load_structure(
+    fpath_or_handler,
+    file_type: Optional[str] = None,
+    model: int = 1,
+    extra_fields=None,
+    fill_missing_residues=False,
+):
+    """
+    TODO: support foldcomp format, binary cif format
+    TODO: support model choice / multiple models (multiple conformations)
+    Args:
+        fpath: filepath to either pdb or cif file
+        chain: the chain id or list of chain ids to load
+    Returns:
+        biotite.structure.AtomArray
+    """
+    if isinstance(fpath_or_handler, (str, PathLike)) and fpath_or_handler.endswith(
+        ".gz"
+    ):
+        file_type = os.path.splitext(os.path.splitext(fpath_or_handler)[0])[1][1:]
+        # https://github.com/biotite-dev/biotite/issues/193
+        with gzip.open(fpath_or_handler, "rt") as f:
+            return load_structure(
+                f,
+                file_type=file_type,
+                model=model,
+                extra_fields=extra_fields,
+                fill_missing_residues=fill_missing_residues,
+            )
+
+    if file_type is None and isinstance(fpath_or_handler, (str, PathLike)):
+        file_type = os.path.splitext(fpath_or_handler)[1][1:]
+    assert (
+        file_type is not None
+    ), "Format must be specified if fpath_or_handler is not a path"
+
+    file_type = FILE_TYPE_TO_EXT[file_type]
+    if fill_missing_residues:
+        assert file_type in [
+            "cif",
+            "bcif",
+        ], "Fill missing residues only supported for cif files"
+
+    if file_type in ["cif", "bcif"]:
+        return _load_cif_structure(
+            fpath_or_handler, file_type, model, extra_fields, fill_missing_residues
+        )
+
+    elif file_type == "pdb":
+        return _load_pdb_structure(
+            fpath_or_handler,
+            model=model,
+            extra_fields=extra_fields,
+            fill_missing_residues=fill_missing_residues,
+        )
+    elif file_type == "fcz":
+        return _load_foldcomp_structure(
+            fpath_or_handler,
+            model=model,
+            extra_fields=extra_fields,
+            fill_missing_residues=fill_missing_residues,
+        )
+    else:
+        raise ValueError(f"Unsupported file format: {file_type}")
diff --git a/src/bio_datasets/structure/protein/constants.py b/src/bio_datasets/structure/protein/constants.py
index 188c130..962a178 100644
--- a/src/bio_datasets/structure/protein/constants.py
+++ b/src/bio_datasets/structure/protein/constants.py
@@ -16,9 +16,11 @@
 """Constants used in AlphaFold."""
 
 import collections
-from typing import List, Mapping, Tuple
+from typing import Mapping
 
 import numpy as np
+from biotite.structure.info.ccd import get_ccd
+from biotite.structure.io.pdbx import get_component
 
 # Distance from one CA to next CA [trans configuration: omega = 180].
 ca_ca = 3.80209737096
@@ -346,76 +348,6 @@
     ],
 }
 
-# Reordered atoms in standard order
-# order should be consistent with atom_types
-residue_atoms = {
-    "ALA": ["N", "CA", "C", "O", "CB"],
-    "ARG": ["N", "CA", "C", "O", "CB", "CG", "CD", "NE", "CZ", "NH1", "NH2"],
-    "ASP": ["N", "CA", "C", "O", "CB", "CG", "OD1", "OD2"],
-    "ASN": ["N", "CA", "C", "O", "CB", "CG", "OD1", "ND2"],
-    "CYS": ["N", "CA", "C", "O", "CB", "SG"],
-    "SEC": ["N", "CA", "C", "O", "CB", "SE"],  # Selenocysteine (added)
-    "GLU": ["N", "CA", "C", "O", "CB", "CG", "CD", "OE1", "OE2"],
-    "GLN": ["N", "CA", "C", "O", "CB", "CG", "CD", "OE1", "NE2"],
-    "GLY": ["N", "CA", "C", "O"],
-    "HIS": ["N", "CA", "C", "O", "CB", "CG", "ND1", "CE1", "NE2", "CD2"],
-    "ILE": ["N", "CA", "C", "O", "CB", "CG1", "CG2", "CD1"],
-    "LEU": ["N", "CA", "C", "O", "CB", "CG", "CD1", "CD2"],
-    "LYS": ["N", "CA", "C", "O", "CB", "CG", "CD", "CE", "NZ"],
-    "MET": ["N", "CA", "C", "O", "CB", "CG", "SD", "CE"],
-    "MSE": ["N", "CA", "C", "O", "CB", "CG", "SE", "CE"],  # Selenomethionine (added)
-    "PHE": ["N", "CA", "C", "O", "CB", "CG", "CD1", "CD2", "CE1", "CE2", "CZ"],
-    "PRO": ["N", "CA", "C", "O", "CB", "CG", "CD"],
-    # "PYL": ["N", "CA", "C", "O", "CB", "CG", "CD", "CE", "NZ", "CG2", "CD2", "CE2", "N2"],  # Pyrrolysine (added)
-    "SER": ["N", "CA", "C", "O", "CB", "OG"],
-    "THR": ["N", "CA", "C", "O", "CB", "OG1", "CG2"],
-    "TRP": [
-        "N",
-        "CA",
-        "C",
-        "O",
-        "CB",
-        "CG",
-        "CD1",
-        "NE1",
-        "CE2",
-        "CD2",
-        "CE3",
-        "CZ2",
-        "CZ3",
-        "CH2",
-    ],
-    "TYR": ["N", "CA", "C", "O", "CB", "CG", "CD1", "CD2", "CE1", "CE2", "CZ", "OH"],
-    "VAL": ["N", "CA", "C", "O", "CB", "CG1", "CG2"],
-    "UNK": [
-        "N",
-        "CA",
-        "C",
-        "O",
-    ],  # n.b. other atoms can be present in unk residues - we typically discard
-}
-
-restype_name_to_atom14_names = {
-    restype: [atom_name for atom_name in residue_atoms[restype]]
-    + [""] * (14 - len(residue_atoms[restype]))
-    for restype in residue_atoms
-}
-
-# Naming swaps for ambiguous atom names.
-# Due to symmetries in the amino acids the naming of atoms is ambiguous in
-# 4 of the 20 amino acids.
-# (The LDDT paper lists 7 amino acids as ambiguous, but the naming ambiguities
-# in LEU, VAL and ARG can be resolved by using the 3d constellations of
-# the 'ambiguous' atoms and their neighbours)
-# Because for LEU, VAL and ARG, no ambiguous exist when the prediction output is chi angle instead of the location of individual atoms.
-# For the rest, ASP and others, when you rotate the bond 180 degree, you get the same configuraiton due to symmetry.
-
-residue_atom_renaming_swaps = {
-    "ASP": {"OD1": "OD2"},
-    "GLU": {"OE1": "OE2"},
-    "PHE": {"CD1": "CD2", "CE1": "CE2"},
-    "TYR": {"CD1": "CD2", "CE1": "CE2"},
-}
 
 # Van der Waals radii [Angstroem] of the atoms (from Wikipedia)
 van_der_waals_radius = {
@@ -558,6 +490,56 @@
 resname_to_idx = {resname: i for i, resname in enumerate(resnames)}
 
 
+def get_residue_atoms_and_elements(residue_names):
+    residue_atoms = {}
+    residue_elements = {}
+    ccd_data = get_ccd()
+    for resname in residue_names:
+        comp = get_component(ccd_data, res_name=resname)
+        if resname == "UNK":
+            atoms = ["N", "CA", "C", "O"]
+        else:
+            atoms = [
+                at
+                for at in comp.atom_name
+                if at != "OXT" and not at.startswith("H") and not at.startswith("D")
+            ]
+            elements = [
+                elem
+                for at, elem in zip(comp.atom_name, comp.element)
+                if elem != "H" and elem != "D" and at != "OXT"
+            ]
+            assert len(atoms) == len(elements)
+        residue_atoms[resname] = atoms
+        residue_elements[resname] = elements
+
+    return residue_atoms, residue_elements
+
+
+residue_atoms, residue_elements = get_residue_atoms_and_elements(resnames)
+
+restype_name_to_atom14_names = {
+    restype: residue_atoms[restype] + [""] * (14 - len(residue_atoms[restype]))
+    for restype in residue_atoms
+}
+
+# Naming swaps for ambiguous atom names.
+# Due to symmetries in the amino acids the naming of atoms is ambiguous in
+# 4 of the 20 amino acids.
+# (The LDDT paper lists 7 amino acids as ambiguous, but the naming ambiguities
+# in LEU, VAL and ARG can be resolved by using the 3d constellations of
+# the 'ambiguous' atoms and their neighbours)
+# Because for LEU, VAL and ARG, no ambiguous exist when the prediction output is chi angle instead of the location of individual atoms.
+# For the rest, ASP and others, when you rotate the bond 180 degree, you get the same configuraiton due to symmetry.
+
+residue_atom_renaming_swaps = {
+    "ASP": {"OD1": "OD2"},
+    "GLU": {"OE1": "OE2"},
+    "PHE": {"CD1": "CD2", "CE1": "CE2"},
+    "TYR": {"CD1": "CD2", "CE1": "CE2"},
+}
+
+
 def sequence_to_onehot(
     sequence: str, mapping: Mapping[str, int], map_unknown_to_x: bool = False
 ) -> np.ndarray:
@@ -690,7 +672,7 @@ def aatype_to_str_sequence(aatype):
     return "".join([restypes_with_x[aatype[i]] for i in range(len(aatype))])
 
 
-### ALPHAFOLD MULTIMER STUFF ###
+# AF MULTIMER STUFF
 def _make_chi_atom_indices():
     """Returns atom indices needed to compute chi angles for all residue types.
 
diff --git a/src/bio_datasets/structure/protein/protein.py b/src/bio_datasets/structure/protein/protein.py
index 026ad58..cf05146 100644
--- a/src/bio_datasets/structure/protein/protein.py
+++ b/src/bio_datasets/structure/protein/protein.py
@@ -2,62 +2,78 @@
 
 This library is not intended to be a general-purpose library for protein structure analysis.
 We simply wrap Biotite's AtomArray and AtomArrayStack to offer a few convenience methods
-for dealing with protein structures in an ML context.
+for dealing with protein structures in an ML context; specifically exposing residue-level properties,
+including coordinates and distances.
 """
 import copy
-from dataclasses import dataclass, field
-from typing import Dict, List, Optional, Union
+from dataclasses import dataclass
+from typing import List, Optional, Union
 
 import biotite.structure as bs
 import numpy as np
 
 from bio_datasets.structure.biomolecule import (
+    BaseBiomoleculeComplex,
     Biomolecule,
     BiomoleculeChain,
-    BiomoleculeComplex,
 )
 from bio_datasets.structure.protein import constants as protein_constants
-from bio_datasets.structure.residue import ResidueDictionary
+from bio_datasets.structure.residue import (
+    ResidueDictionary,
+    get_all_residue_names,
+    register_preset_res_dict,
+)
 
 from .constants import RESTYPE_ATOM37_TO_ATOM14, atom_types
 
-# from biotite.structure.filter import filter_amino_acids  includes non-standard
+# TODO: RESTYPE ATOM37 TO ATOM14 can be derived from ResidueDictionary (atom14_coords)
 
 
-# TODO: RESTYPE ATOM37 TO ATOM14 can be derived from ResidueDictionary (atom14_coords)
+register_preset_res_dict(
+    "protein",
+    residue_names=copy.deepcopy(protein_constants.resnames),
+    atom_types=copy.deepcopy(protein_constants.atom_types),
+    backbone_atoms=["N", "CA", "C", "O"],
+    unknown_residue_name="UNK",
+    conversions=[
+        {
+            "residue": "MSE",
+            "to_residue": "MET",
+            "atom_swaps": [("SE", "SD")],
+            "element_swaps": [("SE", "S")],
+        },
+        {
+            "residue": "SEC",
+            "to_residue": "CYS",
+            "atom_swaps": [("SE", "SG")],
+            "element_swaps": [("SE", "S")],
+        },
+    ],
+)
+
+
+register_preset_res_dict(
+    "protein_all",
+    residue_names=get_all_residue_names("protein"),
+    backbone_atoms=["N", "CA", "C", "O"],
+    unknown_residue_name="UNK",
+)
 
 
 @dataclass
 class ProteinDictionary(ResidueDictionary):
-    """Defaults configure a dictionary with just the 20 standard amino acids"""
+    """Defaults configure a dictionary with just the 20 standard amino acids.
 
-    # TODO: these are actually all constants
-    residue_names: np.ndarray = field(
-        default_factory=lambda: copy.deepcopy(protein_constants.resnames)
-    )
-    residue_types: np.ndarray = field(
-        default_factory=lambda: copy.deepcopy(protein_constants.restypes_with_x)
-    )
-    atom_types: np.ndarray = field(
-        default_factory=lambda: copy.deepcopy(protein_constants.atom_types)
-    )
-    residue_atoms: Dict[str, List[str]] = field(
-        default_factory=lambda: copy.deepcopy(protein_constants.residue_atoms)
-    )
-    backbone_atoms: List[str] = field(default_factory=lambda: ["N", "CA", "C", "O"])
-    unknown_residue_name: str = field(default_factory=lambda: "UNK")
-    conversions: List[Dict[str, str]] = field(
-        default_factory=lambda: [
-            {"residue": "MSE", "to_residue": "MET", "atom_swaps": [("SE", "SD")]},
-            {"residue": "SEC", "to_residue": "CYS", "atom_swaps": [("SE", "SG")]},
-        ]
-    )
-    drop_oxt: bool = False
+    Supports OXT atoms, which generic residue dictionary does not currently.
+    """
+
+    keep_oxt: bool = False
 
     def _check_atom14_compatible(self):
         return all(len(res_ats) <= 14 for res_ats in self.residue_atoms.values())
 
     def _check_atom37_compatible(self):
+        assert self.atom_types is not None
         return all(
             at in protein_constants.atom_types
             for res_ats in self.residue_atoms.values()
@@ -82,11 +98,12 @@ def get_residue_sizes(self, restype_index, chain_id: Union[str, np.ndarray]):
         if isinstance(chain_id, np.ndarray):
             assert len(np.unique(chain_id)) == 1
         residue_sizes = self.residue_sizes[restype_index].copy()
-        if not self.drop_oxt:
+        if self.keep_oxt:
             residue_sizes[-1] += 1  # add oxt
         return residue_sizes
 
     def get_expected_relative_atom_indices(self, restype_index, atomtype_index):
+        assert self.atom_types is not None
         expected_relative_atom_indices = np.zeros(restype_index.shape[0]).astype(int)
         oxt_id = self.atom_types.index("OXT")
         oxt_mask = atomtype_index == oxt_id
@@ -111,16 +128,26 @@ def get_atom_names(
             relative_atom_index == self.residue_sizes[restype_index]
         )
         atom_names = np.full((len(restype_index)), "", dtype="U6")
-        atom_names[~oxt_mask] = self.standard_atoms_by_residue[
+        atom_names[~oxt_mask] = self.standard_atoms_by_residue()[
             restype_index[~oxt_mask],
             relative_atom_index[~oxt_mask],
         ]
         atom_names[oxt_mask] = "OXT"
         return atom_names
 
-    def restype_1to3(self, restype: str) -> str:
-        assert len(restype) == 1, "restype must be a single character"
-        return protein_constants.restype_1to3[restype]
+    def get_elements(self, restype_index, relative_atom_index, chain_id):
+        assert len(np.unique(chain_id)) == 1
+        final_residue_mask = restype_index == restype_index[-1]
+        oxt_mask = final_residue_mask & (
+            relative_atom_index == self.residue_sizes[restype_index]
+        )
+        elements = np.full((len(restype_index)), "", dtype="U6")
+        elements[~oxt_mask] = self.standard_elements_by_residue()[
+            restype_index[~oxt_mask],
+            relative_atom_index[~oxt_mask],
+        ]
+        elements[oxt_mask] = "O"
+        return elements
 
 
 def filter_backbone(array, residue_dictionary):
@@ -181,7 +208,7 @@ def standardise_atoms(
         This standardisation ensures that methods like `backbone_positions`,`to_atom14`,
         and `to_atom37` can be applied safely downstream.
         """
-        if residue_dictionary.drop_oxt:
+        if not residue_dictionary.keep_oxt:
             atoms = atoms[atoms.atom_name != "OXT"]
         return Biomolecule.standardise_atoms(
             atoms,
@@ -191,6 +218,7 @@ def standardise_atoms(
         )
 
     def beta_carbon_coords(self) -> np.ndarray:
+        # TODO: check for nan cb or missing cb
         has_beta_carbon = self.atoms.res_name != "GLY"
         beta_carbon_coords = np.zeros((self.num_residues, 3), dtype=np.float32)
         beta_carbon_coords[has_beta_carbon[self._residue_starts]] = self.atoms.coord[
@@ -203,10 +231,8 @@ def beta_carbon_coords(self) -> np.ndarray:
 
     def backbone_coords(self, atom_names: Optional[List[str]] = None) -> np.ndarray:
         assert all(
-            [
-                atom in self.residue_dictionary.backbone_atoms + ["CB"]
-                for atom in atom_names
-            ]
+            atom in self.residue_dictionary.backbone_atoms + ["CB"]
+            for atom in atom_names
         ), f"Invalid entries in atom names: {atom_names}"
         coords = super().backbone_coords([at for at in atom_names if at != "CB"])
         if "CB" in atom_names:
@@ -224,7 +250,7 @@ def contacts(self, atom_name: str = "CA", threshold: float = 8.0) -> np.ndarray:
         return super().contacts(atom_name=atom_name, threshold=threshold)
 
     def atom14_coords(self) -> np.ndarray:
-        assert (
+        assert (  # noqa: PT018
             self.residue_dictionary.atom14_compatible
             and self.residue_dictionary.atom37_compatible
         ), "Atom14 representation assumes use of standard amino acid dictionary"
@@ -246,10 +272,6 @@ def atom37_coords(self) -> np.ndarray:
         ] = self.atoms.coord
         return atom37_coords
 
-    def get_chain(self, chain_id: str):
-        chain_filter = self.atoms.chain_id == chain_id
-        return ProteinChain(self.atoms[chain_filter].copy())
-
 
 class ProteinChain(ProteinMixin, BiomoleculeChain):
 
@@ -261,32 +283,37 @@ def __init__(
         residue_dictionary: Optional[ResidueDictionary] = None,
         verbose: bool = False,
         backbone_only: bool = False,
+        keep_hydrogens: bool = False,
+        keep_oxt: bool = False,
+        replace_unexpected_with_unknown: bool = False,
+        raise_error_on_unexpected: bool = False,
     ):
         if residue_dictionary is None:
-            residue_dictionary = ProteinDictionary()
+            residue_dictionary = ProteinDictionary.from_preset(
+                "protein", keep_oxt=keep_oxt
+            )
         super().__init__(
             atoms,
             residue_dictionary=residue_dictionary,
             verbose=verbose,
             backbone_only=backbone_only,
+            keep_hydrogens=keep_hydrogens,
+            keep_oxt=keep_oxt,
+            replace_unexpected_with_unknown=replace_unexpected_with_unknown,
+            raise_error_on_unexpected=raise_error_on_unexpected,
         )
 
-    @property
-    def chain_id(self):
-        return self.atoms.chain_id[0]
-
 
-class ProteinComplex(ProteinMixin, BiomoleculeComplex):
+class ProteinComplex(ProteinMixin, BaseBiomoleculeComplex):
     """A protein complex."""
 
-    def __init__(self, proteins: List[ProteinChain]):
-        self._chain_ids = [prot.chain_id for prot in proteins]
-        self._proteins_lookup = {prot.chain_id: prot for prot in proteins}
-
     @classmethod
-    def from_atoms(cls, atoms: bs.AtomArray) -> "ProteinComplex":
+    def from_atoms(cls, atoms: bs.AtomArray, **kwargs) -> "ProteinComplex":
         # basically ensures that chains are in alphabetical order and all constituents are single-chain.
         chain_ids = sorted(np.unique(atoms.chain_id))
         return cls(
-            [ProteinChain(atoms[atoms.chain_id == chain_id]) for chain_id in chain_ids]
+            [
+                ProteinChain(atoms[atoms.chain_id == chain_id], **kwargs)
+                for chain_id in chain_ids
+            ]
         )
diff --git a/src/bio_datasets/structure/residue.py b/src/bio_datasets/structure/residue.py
index 30e4328..0ddec35 100644
--- a/src/bio_datasets/structure/residue.py
+++ b/src/bio_datasets/structure/residue.py
@@ -1,103 +1,489 @@
+import itertools
+import json
 from dataclasses import dataclass
-from typing import Dict, List, Optional
+from pathlib import Path
+from typing import Dict, List, Optional, Union
 
 import numpy as np
 from biotite import structure as bs
+from biotite.structure.info.ccd import get_ccd
 from biotite.structure.residues import get_residue_starts
 
 from bio_datasets.np_utils import map_categories_to_indices
 
 
+def get_ccd_dict():
+    with open(
+        Path(__file__).parent.parent
+        / "structure"
+        / "library"
+        / "ccd_residue_dictionary.json",
+        "r",
+    ) as f:
+        return json.load(f)
+
+
+def get_atom_elements():
+    ccd_data = get_ccd()
+    return list(np.unique(ccd_data["chem_comp_atom"]["type_symbol"].as_array()))
+
+
+def get_residue_frequencies():
+    freq_path = Path(__file__).parent.parent / "structure" / "library" / "cc-counts.tdd"
+    with open(freq_path, "r") as f:
+        _ = next(f)  # skip header
+        return {line.split()[0]: int(line.split()[1]) for line in f}
+
+
+ALL_ELEMENT_TYPES = get_atom_elements()
+_PRESET_RESIDUE_DICTIONARY_KWARGS = (
+    {}
+)  # kwargs to pass to ResidueDictionary.from_ccd_dict
+
+
+def register_preset_res_dict(preset_name: str, **kwargs):
+    _PRESET_RESIDUE_DICTIONARY_KWARGS[preset_name] = kwargs
+
+
+# c.f. docstring of biotite.structure.filter.filter_amino_acids
+PROTEIN_TYPES = [
+    "D-PEPTIDE LINKING",
+    "D-PEPTIDE NH3 AMINO TERMINUS",
+    "D-BETA-PEPTIDE, C-GAMMA LINKING",
+    "D-GAMMA-PEPTIDE, C-DELTA LINKING",
+    "L-PEPTIDE COOH CARBOXY TERMINUS",
+    "L-PEPTIDE LINKING",
+    "L-BETA-PEPTIDE, C-GAMMA LINKING",
+    "L-GAMMA-PEPTIDE, C-DELTA LINKING",
+    "L-PEPTIDE COOH CARBOXY TERMINUS",
+    "L-PEPTIDE NH3 AMINO TERMINUS",
+    "L-PEPTIDE LINKING",
+    "PEPTIDE LINKING",
+]
+
+
+# c.f. docstring of biotite.structure.filter.filter_nucleotides
+DNA_TYPES = [
+    "DNA LINKING",
+    "DNA OH 3 PRIME TERMINUS",
+    "DNA OH 5 PRIME TERMINUS",
+    "L-DNA LINKING",
+]
+
+
+# c.f. docstring of biotite.structure.filter.filter_nucleotides
+RNA_TYPES = [
+    "RNA LINKING",
+    "RNA OH 3 PRIME TERMINUS",
+    "RNA OH 5 PRIME TERMINUS",
+    "L-RNA LINKING",
+]
+
+
+# c.f. docstring of biotite.structure.filter.filter_carbohydrates
+CARBOHYDRATE_TYPES = [
+    "D-SACCHARIDE",
+    "D-SACCHARIDE, ALPHA LINKING",
+    "D-SACCHARIDE, BETA LINKING",
+    "L-SACCHARIDE",
+    "L-SACCHARIDE, ALPHA LINKING",
+    "L-SACCHARIDE, BETA LINKING",
+    "SACCHARIDE",
+]
+
+
+CHEMICAL_TYPES = ["NON-POLYMER", "OTHER", "PEPTIDE-LIKE"]
+
+
+RES_NAMES = get_ccd()["chem_comp"]["id"].as_array()
+
+
+# we dont store these in memory bc too large
+def get_component_types():
+    ccd_data = get_ccd()
+    res_types = ccd_data["chem_comp"]["type"].as_array()
+    return dict(zip(RES_NAMES, res_types))
+
+
+def get_component_categories(chem_component_types: Dict[str, str]):
+    categories = {}
+    for name, chem_type in chem_component_types.items():
+        chem_type = chem_type.strip().upper()
+        if chem_type in PROTEIN_TYPES:
+            categories[name] = "protein"
+        elif chem_type in DNA_TYPES:
+            categories[name] = "dna"
+        elif chem_type in RNA_TYPES:
+            categories[name] = "rna"
+        elif chem_type in CARBOHYDRATE_TYPES:
+            categories[name] = "carbohydrate"
+        elif chem_type in CHEMICAL_TYPES:
+            categories[name] = "small_molecule"
+        else:
+            raise ValueError(f"Unknown chemical component type: {chem_type}")
+    return categories
+
+
+# useful to store this globally because it helps us split chains in complex.py
+CHEM_COMPONENT_CATEGORIES = get_component_categories(get_component_types())
+
+
+def get_component_3to1():
+    ccd_data = get_ccd()
+    res_names = ccd_data["chem_comp"]["id"].as_array()
+    res_types = ccd_data["chem_comp"]["one_letter_code"].as_array()
+    return {name: code for name, code in zip(res_names, res_types) if code}
+
+
+def get_res_categories(res_name: np.ndarray):
+    unique_resnames = np.unique(res_name)
+    unique_restype_indices = map_categories_to_indices(res_name, list(unique_resnames))
+    unique_categories = np.array(
+        [CHEM_COMPONENT_CATEGORIES[resname] for resname in unique_resnames]
+    )
+    return unique_categories[unique_restype_indices]
+
+
+def get_all_residue_names(category: str):
+    assert category in [
+        "protein",
+        "dna",
+        "rna",
+        "small_molecule",
+        "carbohydrate",
+    ], f"Unsupported molecule category {category}"
+    return sorted(
+        res for res, cat in CHEM_COMPONENT_CATEGORIES.items() if cat == category
+    )
+
+
+# TODO: support inferring chirality from residue name
 @dataclass
 class ResidueDictionary:
     residue_names: List[str]
-    residue_types: List[str]
-    atom_types: List[str]
+    residue_letters: List[
+        str
+    ]  # one letter codes. n.b. care needs to be taken about ambiguity for different molecule types
     residue_atoms: Dict[str, List]  # defines composition and atom order
-    backbone_atoms: List[str]
+    residue_elements: Dict[str, List[str]]
     unknown_residue_name: str
+    # types define one-hot representations, and help with vectorised standardisation
+    atom_types: List[str]
+    element_types: List[str]
+    residue_categories: Optional[Dict[str, str]] = None
+    backbone_atoms: Optional[List[str]] = None
     conversions: Optional[List[Dict]] = None
 
     def __post_init__(self):
-        assert len(self.residue_names) == len(self.residue_types)
+        assert len(self.residue_letters) == len(self.residue_names)
+        if self.residue_categories is not None:
+            assert len(self.residue_categories) == len(
+                self.residue_names
+            ), "Mismatch between number of residue names and categories"
+        assert len(np.unique(self.element_types)) == len(
+            self.element_types
+        ), "Duplicate element types"
+        assert len(np.unique(self.atom_types)) == len(
+            self.atom_types
+        ), "Duplicate atom types"
+        if self.backbone_atoms is not None:
+            assert len(np.unique(self.backbone_atoms)) == len(
+                self.backbone_atoms
+            ), "Duplicate backbone atoms"
+        assert len(np.unique(self.residue_names)) == len(
+            self.residue_names
+        ), "Duplicate residue names"
+        # TODO: assert backbone_atoms are in correct order
+        assert all(res in self.residue_atoms for res in self.residue_names)
+        assert all(res in self.residue_elements for res in self.residue_names)
+        for res, ats in self.residue_atoms.items():
+            if len(ats) == 0:
+                print("Warning: zero atoms for residue", res)
         if self.conversions is not None:
             for conversion in self.conversions:
+                assert conversion["to_residue"] in self.residue_names
                 # tuples get converted to lists during serialization so we need to convert them back for eq checks
                 conversion["atom_swaps"] = [
                     tuple(swaps) for swaps in conversion["atom_swaps"]
                 ]
+                conversion["element_swaps"] = [
+                    tuple(swaps) for swaps in conversion["element_swaps"]
+                ]
+        self._expected_relative_atom_indices_mapping = None
 
-    def __str__(self):
-        return (
-            f"ResidueDictionary ({len(self.residue_names)} residue types, "
-            f"{len(self.atom_types)} atom types)"
+    @classmethod
+    def from_ccd_dict(
+        cls,
+        residue_names: Optional[List[str]] = None,
+        category: Optional[str] = None,
+        atom_types: Optional[List[str]] = None,
+        backbone_atoms: Optional[List[str]] = None,
+        unknown_residue_name: str = "UNK",
+        conversions: Optional[List[Dict]] = None,
+        minimum_pdb_entries: int = 1,  # ligands might often be unique - arguably res dict not that useful for these cases?
+        **kwargs,
+    ):
+        """Hydrogens and OXT are not included in the pre-built dictionary."""
+        ccd_dict = get_ccd_dict()
+        frequencies = get_residue_frequencies()
+
+        res_names = ccd_dict["residue_names"]
+        res_categories = ccd_dict["residue_categories"]
+        if ccd_dict.get("residue_letters") is None:
+            res_letter_mapping = get_component_3to1()
+            res_letters = [res_letter_mapping[res] for res in res_names]
+            assert all(res_letter for res_letter in res_letters)  # unknown types are ?
+        else:
+            res_letters = ccd_dict["residue_letters"]
+
+        assert category in [
+            "protein",
+            "dna",
+            "rna",
+            "saccharide",
+            "small_molecule",
+            None,
+        ], f"Unknown category: {category}"
+
+        def keep_res(res_name):
+            res_filter = frequencies.get(res_name, 0) >= minimum_pdb_entries
+            res_filter = (
+                res_filter
+                and (residue_names is None or res_name in residue_names)
+                and (category is None or res_categories[res_name] == category)
+            )
+            return res_filter
+
+        selected_res_names = []
+        selected_res_letters = []
+        for res_name, res_letter in zip(res_names, res_letters):
+            if keep_res(res_name):
+                selected_res_names.append(res_name)
+                selected_res_letters.append(res_letter)
+        res_names = selected_res_names
+        res_letters = selected_res_letters
+
+        categories = {res_categories[res] for res in res_names}
+        if backbone_atoms is not None:
+            assert (
+                len(categories) == 1
+            ), "Backbone atoms only supported for single category dictionaries"
+
+        residue_atoms = {res: ccd_dict["residue_atoms"][res] for res in res_names}
+        residue_elements = {res: ccd_dict["residue_elements"][res] for res in res_names}
+        residue_categories = {res: res_categories[res] for res in res_names}
+
+        element_types = sorted(set(itertools.chain(*residue_elements.values())))
+        atom_types = atom_types or sorted(set(itertools.chain(*residue_atoms.values())))
+
+        return cls(
+            residue_names=res_names,
+            residue_letters=res_letters,
+            residue_atoms=residue_atoms,
+            residue_elements=residue_elements,
+            residue_categories=residue_categories,
+            backbone_atoms=backbone_atoms,
+            unknown_residue_name=unknown_residue_name,
+            element_types=element_types,
+            atom_types=atom_types,
+            conversions=conversions,
+            **kwargs,
+        )
+
+    @classmethod
+    def from_preset(cls, preset_name: str, **extra_kwargs):
+        return cls.from_ccd_dict(
+            **_PRESET_RESIDUE_DICTIONARY_KWARGS[preset_name], **extra_kwargs
         )
 
+    @classmethod
+    def from_ccd(
+        cls,
+        residue_names: Optional[List[str]] = None,
+        category: Optional[str] = None,
+        keep_hydrogens: bool = False,
+        keep_oxt: bool = False,  # keeping it will add an extra atom to each residue during standardisation
+        backbone_atoms: Optional[List[str]] = None,
+        unknown_residue_name: str = "UNK",
+        conversions: Optional[List[Dict]] = None,
+        minimum_pdb_entries: int = 1,  # ligands might often be unique - but then what's benefit of residue dictionary for unique ligands? SmallMolecule doens't even use residue dictionary
+    ):
+        ccd_data = get_ccd()
+        chem_component_3to1 = get_component_3to1()
+        chem_component_categories = get_component_categories(get_component_types())
+        frequencies = get_residue_frequencies()
+        res_names = np.unique(ccd_data["chem_comp_atom"]["comp_id"].as_array(str))
+
+        def keep_res(res_name):
+            res_filter = frequencies.get(res_name, 0) >= minimum_pdb_entries
+            res_filter = (
+                res_filter
+                and (residue_names is None or res_name in residue_names)
+                and (
+                    category is None or chem_component_categories[res_name] == category
+                )
+            )
+            res_filter = res_filter and (
+                keep_hydrogens or res_name not in ["H", "D", "D8U"]
+            )
+            return res_filter
+
+        res_names = [res for res in res_names if keep_res(res)]
+        categories = {chem_component_categories[name] for name in res_names}
+        res_letters = [chem_component_3to1[name] for name in res_names]
+        res_categories = {name: chem_component_categories[name] for name in res_names}
+        assert all(res_letter for res_letter in res_letters)
+        assert (
+            backbone_atoms is None or len(categories) == 1
+        ), "Backbone atoms only supported for single category dictionaries"
+
+        res_atom_names = {}
+        res_element_types = {}
+        chem_comp_atom = ccd_data["chem_comp_atom"]
+        for name in res_names:
+            res_mask = chem_comp_atom["comp_id"].as_array(str) == name
+            assert np.any(res_mask), f"No atoms found for residue {name}"
+            res_elements_arr = chem_comp_atom["type_symbol"].as_array(str)[res_mask]
+            res_atom_names_arr = chem_comp_atom["atom_id"].as_array(str)[res_mask]
+            assert len(res_elements_arr) == len(res_atom_names_arr)
+
+            mask = np.ones(len(res_atom_names_arr), dtype=bool)
+            if not keep_hydrogens:
+                mask &= (res_elements_arr != "H") & (res_elements_arr != "D")
+            if not keep_oxt:
+                mask &= res_atom_names_arr != "OXT"
+
+            res_atom_names[name] = list(res_atom_names_arr[mask])
+            res_element_types[name] = list(res_elements_arr[mask])
+
+        element_types = sorted(set(itertools.chain(*res_element_types.values())))
+        atom_types = sorted(set(itertools.chain(*res_atom_names.values())))
+        return cls(
+            residue_names=list(res_names),
+            residue_letters=res_letters,
+            residue_atoms=res_atom_names,
+            residue_elements=res_element_types,
+            residue_categories=res_categories,
+            backbone_atoms=backbone_atoms,
+            unknown_residue_name=unknown_residue_name,
+            element_types=element_types,
+            atom_types=atom_types,
+            conversions=conversions,
+        )
+
+    def __str__(self):
+        return f"ResidueDictionary ({len(self.residue_names)}) residue types"
+
     @property
     def residue_sizes(self):
         return np.array(
             [len(self.residue_atoms[resname]) for resname in self.residue_names]
         )
 
-    @property
-    def relative_atom_indices_mapping(self) -> np.ndarray:
+    def get_res_name_relative_atom_indices_mapping(self, res_name: str) -> np.ndarray:
+        if res_name == self.unknown_residue_name:
+            # n.b. in some structures, UNK also contains CB, CG, ...
+            residue_atom_list = self.backbone_atoms or []
+        else:
+            residue_atom_list = self.residue_atoms[res_name]
+        atom_indices_mapping = np.full(len(self.atom_types), -100, dtype=int)
+        atom_in_res_mask = np.isin(self.atom_types, residue_atom_list)
+        relative_indices = np.array(
+            [
+                residue_atom_list.index(atom_type)
+                for atom_type in np.array(self.atom_types)[atom_in_res_mask]
+            ]
+        )
+        atom_indices_mapping[atom_in_res_mask] = relative_indices
+        return atom_indices_mapping
+
+    def relative_atom_indices_mapping(
+        self, resnames: Optional[List[str]] = None
+    ) -> np.ndarray:
         """
         Get a mapping from atom type index to expected index relative to the start of a given residue.
         """
+        assert self.atom_types is not None
         all_atom_indices_mapping = []
-        for resname in self.residue_names:
-            if resname == self.unknown_residue_name:
-                # n.b. in some structures, UNK also contains CB, CG, ...
-                residue_atom_list = self.backbone_atoms
-            else:
-                residue_atom_list = self.residue_atoms[resname]
-            atom_indices_mapping = []
-            for atom in self.atom_types:
-                if atom in residue_atom_list:
-                    relative_index = residue_atom_list.index(atom)
-                    atom_indices_mapping.append(relative_index)
-                else:
-                    atom_indices_mapping.append(-100)
-            all_atom_indices_mapping.append(np.array(atom_indices_mapping))
+        expected_relative_atom_indices_mapping = {}
+
+        for resname in self.residue_names if resnames is None else resnames:
+            res_mapping = self.get_res_name_relative_atom_indices_mapping(resname)
+            expected_relative_atom_indices_mapping[resname] = list(res_mapping)
+            all_atom_indices_mapping.append(res_mapping)
         return np.stack(all_atom_indices_mapping, axis=0)
 
     @property
     def max_residue_size(self):
-        return self.residue_sizes.max()
+        """Max number of atoms in any residue.
 
-    @property
-    def unique_atom_types(self):
-        """How many atom names across all residues (37 for proteins).
-
-        Typically should be equal to len(self.atom_types)
+        (Across CCD, max is 240)
         """
-        raise NotImplementedError()
+        return self.residue_sizes.max()
 
     @property
     def total_element_types(self):
         """How many element types across all proteins"""
-        raise NotImplementedError()
+        assert self.element_types is not None
+        return len(self.element_types)
 
-    @property
-    def standard_atoms_by_residue(self):
+    # TODO: would be good to cache but cant cache list arg.
+    def standard_atoms_by_residue(self, resnames: Optional[List[str]] = None):
         """Return a fixed size array of atom names for each residue type.
 
         Shape (num_residue_types x max_atoms_per_residue)
         e.g. for proteins we use atom14 (21 x 14)
+
+        N.B.This function remains a bit of a bottleneck.
         """
-        arr = np.full((len(self.residue_names), self.max_residue_size), "", dtype="U6")
-        for ix, residue_name in enumerate(self.residue_names):
+        resnames = resnames or self.residue_names
+        arr = np.full((len(resnames), self.max_residue_size), "", dtype="U6")
+        for ix, residue_name in enumerate(resnames):
             residue_atoms = self.residue_atoms[residue_name]
             arr[ix, : len(residue_atoms)] = residue_atoms
         return arr
 
+    def standard_elements_by_residue(self, resnames: Optional[List[str]] = None):
+        resnames = resnames or self.residue_names
+        arr = np.full((len(resnames), self.max_residue_size), "", dtype="U6")
+        for ix, residue_name in enumerate(resnames):
+            residue_elements = self.residue_elements[residue_name]
+            arr[ix, : len(residue_elements)] = residue_elements
+        return arr
+
     def get_residue_sizes(
         self, restype_index: np.ndarray, chain_id: np.ndarray
     ) -> np.ndarray:
         return self.residue_sizes[restype_index]
 
+    def get_residue_categories(self, restype_index: np.ndarray) -> np.ndarray:
+        restype_indices = np.unique(restype_index)
+        resnames = np.array(self.residue_names)[restype_indices]
+        assert self.residue_categories is not None
+        cat_arr = np.array([self.residue_categories[resname] for resname in resnames])
+        subset_restype_indices = np.searchsorted(restype_indices, restype_index)
+        return cat_arr[subset_restype_indices]
+
     def get_expected_relative_atom_indices(self, restype_index, atomtype_index):
-        return self.relative_atom_indices_mapping[restype_index, atomtype_index]
+        if len(self.residue_names) > 100:
+            # for large dictionaries, only compute atom indices for subset of residues
+            restype_indices = np.unique(restype_index)
+            resnames = np.array(self.residue_names)[restype_indices]
+            # index relative to restype_indices of restype_index
+            subset_restype_indices = np.searchsorted(restype_indices, restype_index)
+            mapping = self.relative_atom_indices_mapping(resnames)[
+                subset_restype_indices, atomtype_index
+            ]
+        else:
+            # for small dictionaries, just compute and cache the full mapping
+            if self._expected_relative_atom_indices_mapping is None:
+                self._expected_relative_atom_indices_mapping = (
+                    self.relative_atom_indices_mapping()
+                )
+            mapping = self._expected_relative_atom_indices_mapping[
+                restype_index, atomtype_index
+            ]
+        return mapping
 
     def get_atom_names(
         self,
@@ -105,43 +491,65 @@ def get_atom_names(
         relative_atom_index: np.ndarray,
         chain_id: np.ndarray,
     ):
-        return self.standard_atoms_by_residue[
-            restype_index,
+        # chain_id is used by ProteinDictionary -- TODO: maybe just accept atoms directly
+        restype_indices = np.unique(restype_index)
+        resnames = list(np.array(self.residue_names)[restype_indices])
+        # index relative to restype_indices of restype_index
+        subset_restype_indices = np.searchsorted(restype_indices, restype_index)
+        return self.standard_atoms_by_residue(resnames)[
+            subset_restype_indices,
             relative_atom_index,
         ]
 
-    def resname_to_index(self, resname: np.ndarray) -> np.ndarray:
+    def get_elements(
+        self,
+        restype_index: np.ndarray,
+        relative_atom_index: np.ndarray,
+        chain_id: np.ndarray,
+    ):
+        restype_indices = np.unique(restype_index)
+        resnames = list(np.array(self.residue_names)[restype_indices])
+        # index relative to restype_indices of restype_index
+        subset_restype_indices = np.searchsorted(restype_indices, restype_index)
+        return self.standard_elements_by_residue(resnames)[
+            subset_restype_indices,
+            relative_atom_index,
+        ]
+
+    def res_name_to_index(self, res_name: np.ndarray) -> np.ndarray:
         # n.b. protein resnames are sorted in alphabetical order, apart from UNK
-        if not np.all(np.isin(resname, np.array(self.residue_names))):
+        if not np.all(np.isin(res_name, np.array(self.residue_names))):
             raise ValueError(
-                f"resname contains elements not in the allowed list: "
-                f"{np.unique(resname[~np.isin(resname, np.array(self.residue_names))])}"
+                f"res_name contains elements not in the allowed list: "
+                f"{np.unique(res_name[~np.isin(res_name, np.array(self.residue_names))])}"
             )
-        return map_categories_to_indices(resname, self.residue_names)
+        return map_categories_to_indices(res_name, self.residue_names)
 
-    def restype_to_index(self, restype: np.ndarray) -> np.ndarray:
-        if not np.all(np.isin(restype, np.array(self.residue_types))):
+    def res_letter_to_index(self, res_letter: np.ndarray) -> np.ndarray:
+        if not np.all(np.isin(res_letter, np.array(self.residue_letters))):
             raise ValueError(
-                f"restype contains elements not in the allowed list: "
-                f"{np.unique(restype[~np.isin(restype, np.array(self.residue_names))])}"
+                f"res_letter contains elements not in the allowed list: "
+                f"{np.unique(res_letter[~np.isin(res_letter, np.array(self.residue_letters))])}"
             )
-        return map_categories_to_indices(restype, self.residue_types)
+        return map_categories_to_indices(res_letter, self.residue_letters)
 
     def atomtype_index_full_to_short(self):
         # return a num_residues, num_full, num_short mapping array (e.g. atom37 -> atom14 for each residue)
-        # raise NotImplementedError()
-        return np.stack()
+        raise NotImplementedError()
 
-    def resname_to_onehot(self, resname: np.ndarray) -> np.ndarray:
-        masks = [resname == r for r in self.residue_names]
+    def res_name_to_onehot(self, res_name: np.ndarray) -> np.ndarray:
+        masks = [res_name == r for r in self.residue_names]
         return np.stack(masks, axis=-1)
 
-    def restype_to_onehot(self, restype: np.ndarray) -> np.ndarray:
-        masks = [restype == r for r in self.residue_types]
+    def res_letter_to_onehot(self, res_letter: np.ndarray) -> np.ndarray:
+        masks = [res_letter == r for r in self.residue_letters]
         return np.stack(masks, axis=-1)
 
+    def res_letter_to_name(self, res_letter: np.ndarray) -> np.ndarray:
+        return np.array(self.residue_names)[self.res_letter_to_index(res_letter)]
+
     def decode_restype_index(self, restype_index: np.ndarray) -> np.ndarray:
-        return "".join(np.array(self.residue_types)[restype_index])
+        return "".join(np.array(self.residue_letters)[restype_index])
 
     def atom_full_to_atom_short(self):
         # eg atom37->atom14
@@ -165,3 +573,165 @@ def get_residue_starts_mask(
     mask = np.zeros(len(atoms), dtype=bool)
     mask[residue_starts] = True
     return mask
+
+
+def _create_complete_atom_array_from_restype_index(
+    restype_index: np.ndarray,
+    residue_dictionary: ResidueDictionary,
+    chain_id: np.ndarray,
+    extra_fields: Optional[List[str]] = None,
+    res_id: Optional[np.ndarray] = None,
+    backbone_only: bool = False,
+):
+    assert isinstance(chain_id, np.ndarray)
+    assert len(chain_id) == len(restype_index)
+    unique_chain_ids = np.unique(chain_id)
+    chain_atom_arrays = []
+    chain_residue_starts = []
+    residue_starts_offset = 0
+    res_index_offset = 0
+    for single_chain_id in unique_chain_ids:
+        chain_mask = chain_id == single_chain_id
+        if res_id is not None:
+            chain_res_id = res_id[chain_mask]
+        else:
+            chain_res_id = None
+        (
+            atom_array,
+            residue_starts,
+            full_annot_names,
+        ) = create_single_chain_atom_array_from_restype_index(
+            restype_index=restype_index[chain_mask],
+            residue_dictionary=residue_dictionary,
+            chain_id=single_chain_id,
+            extra_fields=extra_fields,
+            backbone_only=backbone_only,
+            residue_index_offset=res_index_offset,
+            res_id=chain_res_id,
+        )
+        chain_atom_arrays.append(atom_array)
+        chain_residue_starts.append(residue_starts + residue_starts_offset)
+        residue_starts_offset += len(atom_array)
+        res_index_offset += atom_array.res_index.max() + 1
+
+    concatenated_array = sum(chain_atom_arrays, bs.AtomArray(length=0))
+    for key in atom_array._annot.keys():
+        if key not in concatenated_array._annot:
+            concatenated_array.set_annotation(
+                key,
+                np.concatenate([atoms._annot[key] for atoms in chain_atom_arrays]),
+            )
+    return (
+        concatenated_array,
+        np.concatenate(chain_residue_starts),
+        full_annot_names,
+    )
+
+
+def create_single_chain_atom_array_from_restype_index(
+    restype_index: np.ndarray,
+    residue_dictionary: ResidueDictionary,
+    chain_id: str,
+    extra_fields: Optional[List[str]] = None,
+    res_id: Optional[np.ndarray] = None,
+    backbone_only: bool = False,
+    residue_index_offset: int = 0,
+):
+    """
+    Populate annotations from restype_index, assuming all atoms are present.
+    """
+    assert isinstance(chain_id, str)
+
+    if backbone_only:
+        residue_sizes = len(residue_dictionary.backbone_atoms) * len(restype_index)
+    else:
+        residue_sizes = residue_dictionary.get_residue_sizes(restype_index, chain_id)
+        # (n_residues,) NOT (n_atoms,)
+
+    residue_starts = np.concatenate(
+        [[0], np.cumsum(residue_sizes)[:-1]]
+    )  # (n_residues,)
+    new_atom_array = bs.AtomArray(length=np.sum(residue_sizes))
+    chain_id = np.full(len(new_atom_array), chain_id, dtype="U4")
+    new_atom_array.set_annotation(
+        "chain_id",
+        chain_id,
+    )
+    full_annot_names = [
+        "chain_id",
+    ]
+    residue_index = (
+        np.cumsum(get_residue_starts_mask(new_atom_array, residue_starts)) - 1
+    )
+    relative_atom_index = np.arange(len(new_atom_array)) - residue_starts[residue_index]
+    atom_names = new_atom_array.atom_name
+    new_atom_array.set_annotation("restype_index", restype_index[residue_index])
+    atom_names = residue_dictionary.get_atom_names(
+        new_atom_array.restype_index, relative_atom_index, chain_id
+    )
+    new_atom_array.set_annotation("atom_name", atom_names)
+    new_atom_array.set_annotation(
+        "res_name",
+        np.array(residue_dictionary.residue_names)[new_atom_array.restype_index],
+    )
+    new_atom_array.set_annotation("hetero", np.zeros(len(new_atom_array), dtype=bool))
+    new_atom_array.set_annotation("res_index", residue_index + residue_index_offset)
+    if res_id is not None:
+        assert res_id.shape == restype_index.shape
+        new_atom_array.set_annotation("res_id", res_id[residue_index])
+    else:
+        new_atom_array.set_annotation("res_id", residue_index + 1)
+    elements = residue_dictionary.get_elements(
+        new_atom_array.restype_index, relative_atom_index, chain_id
+    )
+    new_atom_array.set_annotation("element", elements)
+    new_atom_array.set_annotation(
+        "elemtype_index",
+        map_categories_to_indices(
+            new_atom_array.element, residue_dictionary.element_types
+        ),
+    )
+    full_annot_names += [
+        "atom_name",
+        "restype_index",
+        "elemtype_index",
+        "res_name",
+        "chain_res_index",
+        "res_index",
+        "res_id",
+    ]
+    if extra_fields is not None:
+        for f in extra_fields:
+            new_atom_array.add_annotation(
+                f, dtype=float if f in ["occupancy", "b_factor"] else int
+            )
+    return new_atom_array, residue_starts, full_annot_names
+
+
+def create_complete_atom_array_from_restype_index(
+    restype_index: np.ndarray,
+    residue_dictionary: ResidueDictionary,
+    chain_id: Union[str, np.ndarray],
+    extra_fields: Optional[List[str]] = None,
+    res_id: Optional[np.ndarray] = None,
+    backbone_only: bool = False,
+):
+    if isinstance(chain_id, str):
+        return create_single_chain_atom_array_from_restype_index(
+            restype_index=restype_index,
+            residue_dictionary=residue_dictionary,
+            chain_id=chain_id,
+            extra_fields=extra_fields,
+            res_id=res_id,
+            backbone_only=backbone_only,
+        )
+    else:
+        assert isinstance(chain_id, np.ndarray)
+        return _create_complete_atom_array_from_restype_index(
+            restype_index=restype_index,
+            residue_dictionary=residue_dictionary,
+            chain_id=chain_id,
+            extra_fields=extra_fields,
+            res_id=res_id,
+            backbone_only=backbone_only,
+        )


Test patch:
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
deleted file mode 100644
index 1d1fbb6..0000000
--- a/.github/workflows/test.yml
+++ /dev/null
@@ -1,29 +0,0 @@
-name: Test
-
-on:
-  workflow_dispatch:
-  pull_request:
-    branches: [master, main]
-
-jobs:
-  train:
-    runs-on: ubuntu-latest
-
-    steps:
-    - uses: actions/checkout@v4
-
-    - name: Set up Python
-      uses: actions/setup-python@v5
-      with:
-        python-version: '3.11'
-        cache: 'pip'
-        cache-dependency-path: '**/pyproject.toml'
-
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        pip install .
-
-    - name: Test
-      run: |
-        pytest
diff --git a/tests/1aq1.cif b/tests/1aq1.cif
new file mode 100644
index 0000000..f6c9f42
--- /dev/null
+++ b/tests/1aq1.cif
@@ -0,0 +1,4908 @@
+data_1AQ1
+# 
+_entry.id   1AQ1 
+# 
+_audit_conform.dict_name       mmcif_pdbx.dic 
+_audit_conform.dict_version    5.392 
+_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   1AQ1         pdb_00001aq1 10.2210/pdb1aq1/pdb 
+WWPDB D_1000171116 ?            ?                   
+# 
+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 1997-11-12 
+2 'Structure model' 1 1 2008-03-03 
+3 'Structure model' 1 2 2011-07-13 
+4 'Structure model' 1 3 2023-08-02 
+5 'Structure model' 1 4 2024-05-22 
+# 
+_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' 'Database references'       
+4 4 'Structure model' 'Derived calculations'      
+5 4 'Structure model' Other                       
+6 4 'Structure model' 'Refinement description'    
+7 5 'Structure model' 'Data collection'           
+# 
+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' database_2                    
+2 4 'Structure model' pdbx_database_status          
+3 4 'Structure model' pdbx_initial_refinement_model 
+4 4 'Structure model' struct_site                   
+5 5 'Structure model' chem_comp_atom                
+6 5 'Structure model' chem_comp_bond                
+# 
+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' '_pdbx_database_status.process_site'  
+4 4 'Structure model' '_struct_site.pdbx_auth_asym_id'      
+5 4 'Structure model' '_struct_site.pdbx_auth_comp_id'      
+6 4 'Structure model' '_struct_site.pdbx_auth_seq_id'       
+# 
+_pdbx_database_status.status_code                     REL 
+_pdbx_database_status.entry_id                        1AQ1 
+_pdbx_database_status.recvd_initial_deposition_date   1997-08-05 
+_pdbx_database_status.deposit_site                    ? 
+_pdbx_database_status.process_site                    BNL 
+_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 
+'Endicott, J.A.' 1 
+'Noble, M.E.M.'  2 
+'Johnson, L.N.'  3 
+'Lawrie, A.'     4 
+'Tunnah, P.'     5 
+'Brown, N.R.'    6 
+# 
+loop_
+_citation.id 
+_citation.title 
+_citation.journal_abbrev 
+_citation.journal_volume 
+_citation.page_first 
+_citation.page_last 
+_citation.year 
+_citation.journal_id_ASTM 
+_citation.country 
+_citation.journal_id_ISSN 
+_citation.journal_id_CSD 
+_citation.book_publisher 
+_citation.pdbx_database_id_PubMed 
+_citation.pdbx_database_id_DOI 
+primary 'Protein kinase inhibition by staurosporine revealed in details of the molecular interaction with CDK2.' Nat.Struct.Biol. 
+4   796 801 1997 NSBIEW US 1072-8368 2024 ? 9334743 10.1038/nsb1097-796 
+1       'Crystal Structure of Cyclin-Dependent Kinase 2'                                                         Nature           
+363 595 ?   1993 NATUAS UK 0028-0836 0006 ? ?       ?                   
+# 
+loop_
+_citation_author.citation_id 
+_citation_author.name 
+_citation_author.ordinal 
+_citation_author.identifier_ORCID 
+primary 'Lawrie, A.M.'   1  ? 
+primary 'Noble, M.E.'    2  ? 
+primary 'Tunnah, P.'     3  ? 
+primary 'Brown, N.R.'    4  ? 
+primary 'Johnson, L.N.'  5  ? 
+primary 'Endicott, J.A.' 6  ? 
+1       'De Bondt, H.L.' 7  ? 
+1       'Rosenblatt, J.' 8  ? 
+1       'Jancarik, J.'   9  ? 
+1       'Jones, H.D.'    10 ? 
+1       'Morgan, D.O.'   11 ? 
+1       'Kim, S.H.'      12 ? 
+# 
+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 'CYCLIN-DEPENDENT PROTEIN KINASE 2' 33976.488 1   2.7.1.37 ? ? 'COMPLEX WITH CYCLIN A OR CYCLIN E' 
+2 non-polymer syn STAUROSPORINE                       466.531   1   ?        ? ? ?                                   
+3 water       nat water                               18.015    125 ?        ? ? ?                                   
+# 
+_entity_name_com.entity_id   1 
+_entity_name_com.name        CDK2 
+# 
+_entity_poly.entity_id                      1 
+_entity_poly.type                           'polypeptide(L)' 
+_entity_poly.nstd_linkage                   no 
+_entity_poly.nstd_monomer                   no 
+_entity_poly.pdbx_seq_one_letter_code       
+;MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVF
+EFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYT
+HEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
+PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
+;
+_entity_poly.pdbx_seq_one_letter_code_can   
+;MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVF
+EFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYT
+HEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
+PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
+;
+_entity_poly.pdbx_strand_id                 A 
+_entity_poly.pdbx_target_identifier         ? 
+# 
+loop_
+_pdbx_entity_nonpoly.entity_id 
+_pdbx_entity_nonpoly.name 
+_pdbx_entity_nonpoly.comp_id 
+2 STAUROSPORINE STU 
+3 water         HOH 
+# 
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.num 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.hetero 
+1 1   MET n 
+1 2   GLU n 
+1 3   ASN n 
+1 4   PHE n 
+1 5   GLN n 
+1 6   LYS n 
+1 7   VAL n 
+1 8   GLU n 
+1 9   LYS n 
+1 10  ILE n 
+1 11  GLY n 
+1 12  GLU n 
+1 13  GLY n 
+1 14  THR n 
+1 15  TYR n 
+1 16  GLY n 
+1 17  VAL n 
+1 18  VAL n 
+1 19  TYR n 
+1 20  LYS n 
+1 21  ALA n 
+1 22  ARG n 
+1 23  ASN n 
+1 24  LYS n 
+1 25  LEU n 
+1 26  THR n 
+1 27  GLY n 
+1 28  GLU n 
+1 29  VAL n 
+1 30  VAL n 
+1 31  ALA n 
+1 32  LEU n 
+1 33  LYS n 
+1 34  LYS n 
+1 35  ILE n 
+1 36  ARG n 
+1 37  LEU n 
+1 38  ASP n 
+1 39  THR n 
+1 40  GLU n 
+1 41  THR n 
+1 42  GLU n 
+1 43  GLY n 
+1 44  VAL n 
+1 45  PRO n 
+1 46  SER n 
+1 47  THR n 
+1 48  ALA n 
+1 49  ILE n 
+1 50  ARG n 
+1 51  GLU n 
+1 52  ILE n 
+1 53  SER n 
+1 54  LEU n 
+1 55  LEU n 
+1 56  LYS n 
+1 57  GLU n 
+1 58  LEU n 
+1 59  ASN n 
+1 60  HIS n 
+1 61  PRO n 
+1 62  ASN n 
+1 63  ILE n 
+1 64  VAL n 
+1 65  LYS n 
+1 66  LEU n 
+1 67  LEU n 
+1 68  ASP n 
+1 69  VAL n 
+1 70  ILE n 
+1 71  HIS n 
+1 72  THR n 
+1 73  GLU n 
+1 74  ASN n 
+1 75  LYS n 
+1 76  LEU n 
+1 77  TYR n 
+1 78  LEU n 
+1 79  VAL n 
+1 80  PHE n 
+1 81  GLU n 
+1 82  PHE n 
+1 83  LEU n 
+1 84  HIS n 
+1 85  GLN n 
+1 86  ASP n 
+1 87  LEU n 
+1 88  LYS n 
+1 89  LYS n 
+1 90  PHE n 
+1 91  MET n 
+1 92  ASP n 
+1 93  ALA n 
+1 94  SER n 
+1 95  ALA n 
+1 96  LEU n 
+1 97  THR n 
+1 98  GLY n 
+1 99  ILE n 
+1 100 PRO n 
+1 101 LEU n 
+1 102 PRO n 
+1 103 LEU n 
+1 104 ILE n 
+1 105 LYS n 
+1 106 SER n 
+1 107 TYR n 
+1 108 LEU n 
+1 109 PHE n 
+1 110 GLN n 
+1 111 LEU n 
+1 112 LEU n 
+1 113 GLN n 
+1 114 GLY n 
+1 115 LEU n 
+1 116 ALA n 
+1 117 PHE n 
+1 118 CYS n 
+1 119 HIS n 
+1 120 SER n 
+1 121 HIS n 
+1 122 ARG n 
+1 123 VAL n 
+1 124 LEU n 
+1 125 HIS n 
+1 126 ARG n 
+1 127 ASP n 
+1 128 LEU n 
+1 129 LYS n 
+1 130 PRO n 
+1 131 GLN n 
+1 132 ASN n 
+1 133 LEU n 
+1 134 LEU n 
+1 135 ILE n 
+1 136 ASN n 
+1 137 THR n 
+1 138 GLU n 
+1 139 GLY n 
+1 140 ALA n 
+1 141 ILE n 
+1 142 LYS n 
+1 143 LEU n 
+1 144 ALA n 
+1 145 ASP n 
+1 146 PHE n 
+1 147 GLY n 
+1 148 LEU n 
+1 149 ALA n 
+1 150 ARG n 
+1 151 ALA n 
+1 152 PHE n 
+1 153 GLY n 
+1 154 VAL n 
+1 155 PRO n 
+1 156 VAL n 
+1 157 ARG n 
+1 158 THR n 
+1 159 TYR n 
+1 160 THR n 
+1 161 HIS n 
+1 162 GLU n 
+1 163 VAL n 
+1 164 VAL n 
+1 165 THR n 
+1 166 LEU n 
+1 167 TRP n 
+1 168 TYR n 
+1 169 ARG n 
+1 170 ALA n 
+1 171 PRO n 
+1 172 GLU n 
+1 173 ILE n 
+1 174 LEU n 
+1 175 LEU n 
+1 176 GLY n 
+1 177 CYS n 
+1 178 LYS n 
+1 179 TYR n 
+1 180 TYR n 
+1 181 SER n 
+1 182 THR n 
+1 183 ALA n 
+1 184 VAL n 
+1 185 ASP n 
+1 186 ILE n 
+1 187 TRP n 
+1 188 SER n 
+1 189 LEU n 
+1 190 GLY n 
+1 191 CYS n 
+1 192 ILE n 
+1 193 PHE n 
+1 194 ALA n 
+1 195 GLU n 
+1 196 MET n 
+1 197 VAL n 
+1 198 THR n 
+1 199 ARG n 
+1 200 ARG n 
+1 201 ALA n 
+1 202 LEU n 
+1 203 PHE n 
+1 204 PRO n 
+1 205 GLY n 
+1 206 ASP n 
+1 207 SER n 
+1 208 GLU n 
+1 209 ILE n 
+1 210 ASP n 
+1 211 GLN n 
+1 212 LEU n 
+1 213 PHE n 
+1 214 ARG n 
+1 215 ILE n 
+1 216 PHE n 
+1 217 ARG n 
+1 218 THR n 
+1 219 LEU n 
+1 220 GLY n 
+1 221 THR n 
+1 222 PRO n 
+1 223 ASP n 
+1 224 GLU n 
+1 225 VAL n 
+1 226 VAL n 
+1 227 TRP n 
+1 228 PRO n 
+1 229 GLY n 
+1 230 VAL n 
+1 231 THR n 
+1 232 SER n 
+1 233 MET n 
+1 234 PRO n 
+1 235 ASP n 
+1 236 TYR n 
+1 237 LYS n 
+1 238 PRO n 
+1 239 SER n 
+1 240 PHE n 
+1 241 PRO n 
+1 242 LYS n 
+1 243 TRP n 
+1 244 ALA n 
+1 245 ARG n 
+1 246 GLN n 
+1 247 ASP n 
+1 248 PHE n 
+1 249 SER n 
+1 250 LYS n 
+1 251 VAL n 
+1 252 VAL n 
+1 253 PRO n 
+1 254 PRO n 
+1 255 LEU n 
+1 256 ASP n 
+1 257 GLU n 
+1 258 ASP n 
+1 259 GLY n 
+1 260 ARG n 
+1 261 SER n 
+1 262 LEU n 
+1 263 LEU n 
+1 264 SER n 
+1 265 GLN n 
+1 266 MET n 
+1 267 LEU n 
+1 268 HIS n 
+1 269 TYR n 
+1 270 ASP n 
+1 271 PRO n 
+1 272 ASN n 
+1 273 LYS n 
+1 274 ARG n 
+1 275 ILE n 
+1 276 SER n 
+1 277 ALA n 
+1 278 LYS n 
+1 279 ALA n 
+1 280 ALA n 
+1 281 LEU n 
+1 282 ALA n 
+1 283 HIS n 
+1 284 PRO n 
+1 285 PHE n 
+1 286 PHE n 
+1 287 GLN n 
+1 288 ASP n 
+1 289 VAL n 
+1 290 THR n 
+1 291 LYS n 
+1 292 PRO n 
+1 293 VAL n 
+1 294 PRO n 
+1 295 HIS n 
+1 296 LEU n 
+1 297 ARG n 
+1 298 LEU n 
+# 
+_entity_src_gen.entity_id                          1 
+_entity_src_gen.pdbx_src_id                        1 
+_entity_src_gen.pdbx_alt_source_flag               sample 
+_entity_src_gen.pdbx_seq_type                      ? 
+_entity_src_gen.pdbx_beg_seq_num                   ? 
+_entity_src_gen.pdbx_end_seq_num                   ? 
+_entity_src_gen.gene_src_common_name               human 
+_entity_src_gen.gene_src_genus                     Homo 
+_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      '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            SF9 
+_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               'fall armyworm' 
+_entity_src_gen.pdbx_host_org_scientific_name      'Spodoptera frugiperda' 
+_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     7108 
+_entity_src_gen.host_org_genus                     Spodoptera 
+_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            SF9 
+_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               BACULOVIRUS 
+_entity_src_gen.host_org_details                   ? 
+_entity_src_gen.expression_system_id               ? 
+_entity_src_gen.plasmid_name                       ? 
+_entity_src_gen.plasmid_details                    ? 
+_entity_src_gen.pdbx_description                   ? 
+# 
+loop_
+_chem_comp.id 
+_chem_comp.type 
+_chem_comp.mon_nstd_flag 
+_chem_comp.name 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula 
+_chem_comp.formula_weight 
+ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'     89.093  
+ARG 'L-peptide linking' y ARGININE        ? 'C6 H15 N4 O2 1' 175.209 
+ASN 'L-peptide linking' y ASPARAGINE      ? 'C4 H8 N2 O3'    132.118 
+ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4'     133.103 
+CYS 'L-peptide linking' y CYSTEINE        ? 'C3 H7 N O2 S'   121.158 
+GLN 'L-peptide linking' y GLUTAMINE       ? 'C5 H10 N2 O3'   146.144 
+GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.129 
+GLY 'peptide linking'   y GLYCINE         ? 'C2 H5 N O2'     75.067  
+HIS 'L-peptide linking' y HISTIDINE       ? 'C6 H10 N3 O2 1' 156.162 
+HOH non-polymer         . WATER           ? 'H2 O'           18.015  
+ILE 'L-peptide linking' y ISOLEUCINE      ? 'C6 H13 N O2'    131.173 
+LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.173 
+LYS 'L-peptide linking' y LYSINE          ? 'C6 H15 N2 O2 1' 147.195 
+MET 'L-peptide linking' y METHIONINE      ? 'C5 H11 N O2 S'  149.211 
+PHE 'L-peptide linking' y PHENYLALANINE   ? 'C9 H11 N O2'    165.189 
+PRO 'L-peptide linking' y PROLINE         ? 'C5 H9 N O2'     115.130 
+SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'     105.093 
+STU non-polymer         . STAUROSPORINE   ? 'C28 H26 N4 O3'  466.531 
+THR 'L-peptide linking' y THREONINE       ? 'C4 H9 N O3'     119.119 
+TRP 'L-peptide linking' y TRYPTOPHAN      ? 'C11 H12 N2 O2'  204.225 
+TYR 'L-peptide linking' y TYROSINE        ? 'C9 H11 N O3'    181.189 
+VAL 'L-peptide linking' y VALINE          ? 'C5 H11 N O2'    117.146 
+# 
+loop_
+_pdbx_poly_seq_scheme.asym_id 
+_pdbx_poly_seq_scheme.entity_id 
+_pdbx_poly_seq_scheme.seq_id 
+_pdbx_poly_seq_scheme.mon_id 
+_pdbx_poly_seq_scheme.ndb_seq_num 
+_pdbx_poly_seq_scheme.pdb_seq_num 
+_pdbx_poly_seq_scheme.auth_seq_num 
+_pdbx_poly_seq_scheme.pdb_mon_id 
+_pdbx_poly_seq_scheme.auth_mon_id 
+_pdbx_poly_seq_scheme.pdb_strand_id 
+_pdbx_poly_seq_scheme.pdb_ins_code 
+_pdbx_poly_seq_scheme.hetero 
+A 1 1   MET 1   1   1   MET MET A . n 
+A 1 2   GLU 2   2   2   GLU GLU A . n 
+A 1 3   ASN 3   3   3   ASN ASN A . n 
+A 1 4   PHE 4   4   4   PHE PHE A . n 
+A 1 5   GLN 5   5   5   GLN GLN A . n 
+A 1 6   LYS 6   6   6   LYS LYS A . n 
+A 1 7   VAL 7   7   7   VAL VAL A . n 
+A 1 8   GLU 8   8   8   GLU GLU A . n 
+A 1 9   LYS 9   9   9   LYS LYS A . n 
+A 1 10  ILE 10  10  10  ILE ILE A . n 
+A 1 11  GLY 11  11  11  GLY GLY A . n 
+A 1 12  GLU 12  12  12  GLU GLU A . n 
+A 1 13  GLY 13  13  13  GLY GLY A . n 
+A 1 14  THR 14  14  14  THR THR A . n 
+A 1 15  TYR 15  15  15  TYR TYR A . n 
+A 1 16  GLY 16  16  16  GLY GLY A . n 
+A 1 17  VAL 17  17  17  VAL VAL A . n 
+A 1 18  VAL 18  18  18  VAL VAL A . n 
+A 1 19  TYR 19  19  19  TYR TYR A . n 
+A 1 20  LYS 20  20  20  LYS LYS A . n 
+A 1 21  ALA 21  21  21  ALA ALA A . n 
+A 1 22  ARG 22  22  22  ARG ARG A . n 
+A 1 23  ASN 23  23  23  ASN ASN A . n 
+A 1 24  LYS 24  24  24  LYS LYS A . n 
+A 1 25  LEU 25  25  25  LEU LEU A . n 
+A 1 26  THR 26  26  26  THR THR A . n 
+A 1 27  GLY 27  27  27  GLY GLY A . n 
+A 1 28  GLU 28  28  28  GLU GLU A . n 
+A 1 29  VAL 29  29  29  VAL VAL A . n 
+A 1 30  VAL 30  30  30  VAL VAL A . n 
+A 1 31  ALA 31  31  31  ALA ALA A . n 
+A 1 32  LEU 32  32  32  LEU LEU A . n 
+A 1 33  LYS 33  33  33  LYS LYS A . n 
+A 1 34  LYS 34  34  34  LYS LYS A . n 
+A 1 35  ILE 35  35  35  ILE ILE A . n 
+A 1 36  ARG 36  36  ?   ?   ?   A . n 
+A 1 37  LEU 37  37  ?   ?   ?   A . n 
+A 1 38  ASP 38  38  ?   ?   ?   A . n 
+A 1 39  THR 39  39  ?   ?   ?   A . n 
+A 1 40  GLU 40  40  ?   ?   ?   A . n 
+A 1 41  THR 41  41  ?   ?   ?   A . n 
+A 1 42  GLU 42  42  ?   ?   ?   A . n 
+A 1 43  GLY 43  43  ?   ?   ?   A . n 
+A 1 44  VAL 44  44  44  VAL VAL A . n 
+A 1 45  PRO 45  45  45  PRO PRO A . n 
+A 1 46  SER 46  46  46  SER SER A . n 
+A 1 47  THR 47  47  47  THR THR A . n 
+A 1 48  ALA 48  48  48  ALA ALA A . n 
+A 1 49  ILE 49  49  49  ILE ILE A . n 
+A 1 50  ARG 50  50  50  ARG ARG A . n 
+A 1 51  GLU 51  51  51  GLU GLU A . n 
+A 1 52  ILE 52  52  52  ILE ILE A . n 
+A 1 53  SER 53  53  53  SER SER A . n 
+A 1 54  LEU 54  54  54  LEU LEU A . n 
+A 1 55  LEU 55  55  55  LEU LEU A . n 
+A 1 56  LYS 56  56  56  LYS LYS A . n 
+A 1 57  GLU 57  57  57  GLU GLU A . n 
+A 1 58  LEU 58  58  58  LEU LEU A . n 
+A 1 59  ASN 59  59  59  ASN ASN A . n 
+A 1 60  HIS 60  60  60  HIS HIS A . n 
+A 1 61  PRO 61  61  61  PRO PRO A . n 
+A 1 62  ASN 62  62  62  ASN ASN A . n 
+A 1 63  ILE 63  63  63  ILE ILE A . n 
+A 1 64  VAL 64  64  64  VAL VAL A . n 
+A 1 65  LYS 65  65  65  LYS LYS A . n 
+A 1 66  LEU 66  66  66  LEU LEU A . n 
+A 1 67  LEU 67  67  67  LEU LEU A . n 
+A 1 68  ASP 68  68  68  ASP ASP A . n 
+A 1 69  VAL 69  69  69  VAL VAL A . n 
+A 1 70  ILE 70  70  70  ILE ILE A . n 
+A 1 71  HIS 71  71  71  HIS HIS A . n 
+A 1 72  THR 72  72  72  THR THR A . n 
+A 1 73  GLU 73  73  73  GLU GLU A . n 
+A 1 74  ASN 74  74  74  ASN ASN A . n 
+A 1 75  LYS 75  75  75  LYS LYS A . n 
+A 1 76  LEU 76  76  76  LEU LEU A . n 
+A 1 77  TYR 77  77  77  TYR TYR A . n 
+A 1 78  LEU 78  78  78  LEU LEU A . n 
+A 1 79  VAL 79  79  79  VAL VAL A . n 
+A 1 80  PHE 80  80  80  PHE PHE A . n 
+A 1 81  GLU 81  81  81  GLU GLU A . n 
+A 1 82  PHE 82  82  82  PHE PHE A . n 
+A 1 83  LEU 83  83  83  LEU LEU A . n 
+A 1 84  HIS 84  84  84  HIS HIS A . n 
+A 1 85  GLN 85  85  85  GLN GLN A . n 
+A 1 86  ASP 86  86  86  ASP ASP A . n 
+A 1 87  LEU 87  87  87  LEU LEU A . n 
+A 1 88  LYS 88  88  88  LYS LYS A . n 
+A 1 89  LYS 89  89  89  LYS LYS A . n 
+A 1 90  PHE 90  90  90  PHE PHE A . n 
+A 1 91  MET 91  91  91  MET MET A . n 
+A 1 92  ASP 92  92  92  ASP ASP A . n 
+A 1 93  ALA 93  93  93  ALA ALA A . n 
+A 1 94  SER 94  94  94  SER SER A . n 
+A 1 95  ALA 95  95  95  ALA ALA A . n 
+A 1 96  LEU 96  96  96  LEU LEU A . n 
+A 1 97  THR 97  97  97  THR THR A . n 
+A 1 98  GLY 98  98  98  GLY GLY A . n 
+A 1 99  ILE 99  99  99  ILE ILE A . n 
+A 1 100 PRO 100 100 100 PRO PRO A . n 
+A 1 101 LEU 101 101 101 LEU LEU A . n 
+A 1 102 PRO 102 102 102 PRO PRO A . n 
+A 1 103 LEU 103 103 103 LEU LEU A . n 
+A 1 104 ILE 104 104 104 ILE ILE A . n 
+A 1 105 LYS 105 105 105 LYS LYS A . n 
+A 1 106 SER 106 106 106 SER SER A . n 
+A 1 107 TYR 107 107 107 TYR TYR A . n 
+A 1 108 LEU 108 108 108 LEU LEU A . n 
+A 1 109 PHE 109 109 109 PHE PHE A . n 
+A 1 110 GLN 110 110 110 GLN GLN A . n 
+A 1 111 LEU 111 111 111 LEU LEU A . n 
+A 1 112 LEU 112 112 112 LEU LEU A . n 
+A 1 113 GLN 113 113 113 GLN GLN A . n 
+A 1 114 GLY 114 114 114 GLY GLY A . n 
+A 1 115 LEU 115 115 115 LEU LEU A . n 
+A 1 116 ALA 116 116 116 ALA ALA A . n 
+A 1 117 PHE 117 117 117 PHE PHE A . n 
+A 1 118 CYS 118 118 118 CYS CYS A . n 
+A 1 119 HIS 119 119 119 HIS HIS A . n 
+A 1 120 SER 120 120 120 SER SER A . n 
+A 1 121 HIS 121 121 121 HIS HIS A . n 
+A 1 122 ARG 122 122 122 ARG ARG A . n 
+A 1 123 VAL 123 123 123 VAL VAL A . n 
+A 1 124 LEU 124 124 124 LEU LEU A . n 
+A 1 125 HIS 125 125 125 HIS HIS A . n 
+A 1 126 ARG 126 126 126 ARG ARG A . n 
+A 1 127 ASP 127 127 127 ASP ASP A . n 
+A 1 128 LEU 128 128 128 LEU LEU A . n 
+A 1 129 LYS 129 129 129 LYS LYS A . n 
+A 1 130 PRO 130 130 130 PRO PRO A . n 
+A 1 131 GLN 131 131 131 GLN GLN A . n 
+A 1 132 ASN 132 132 132 ASN ASN A . n 
+A 1 133 LEU 133 133 133 LEU LEU A . n 
+A 1 134 LEU 134 134 134 LEU LEU A . n 
+A 1 135 ILE 135 135 135 ILE ILE A . n 
+A 1 136 ASN 136 136 136 ASN ASN A . n 
+A 1 137 THR 137 137 137 THR THR A . n 
+A 1 138 GLU 138 138 138 GLU GLU A . n 
+A 1 139 GLY 139 139 139 GLY GLY A . n 
+A 1 140 ALA 140 140 140 ALA ALA A . n 
+A 1 141 ILE 141 141 141 ILE ILE A . n 
+A 1 142 LYS 142 142 142 LYS LYS A . n 
+A 1 143 LEU 143 143 143 LEU LEU A . n 
+A 1 144 ALA 144 144 144 ALA ALA A . n 
+A 1 145 ASP 145 145 145 ASP ASP A . n 
+A 1 146 PHE 146 146 146 PHE PHE A . n 
+A 1 147 GLY 147 147 147 GLY GLY A . n 
+A 1 148 LEU 148 148 148 LEU LEU A . n 
+A 1 149 ALA 149 149 ?   ?   ?   A . n 
+A 1 150 ARG 150 150 ?   ?   ?   A . n 
+A 1 151 ALA 151 151 ?   ?   ?   A . n 
+A 1 152 PHE 152 152 ?   ?   ?   A . n 
+A 1 153 GLY 153 153 ?   ?   ?   A . n 
+A 1 154 VAL 154 154 ?   ?   ?   A . n 
+A 1 155 PRO 155 155 ?   ?   ?   A . n 
+A 1 156 VAL 156 156 ?   ?   ?   A . n 
+A 1 157 ARG 157 157 ?   ?   ?   A . n 
+A 1 158 THR 158 158 ?   ?   ?   A . n 
+A 1 159 TYR 159 159 ?   ?   ?   A . n 
+A 1 160 THR 160 160 ?   ?   ?   A . n 
+A 1 161 HIS 161 161 ?   ?   ?   A . n 
+A 1 162 GLU 162 162 162 GLU GLU A . n 
+A 1 163 VAL 163 163 163 VAL VAL A . n 
+A 1 164 VAL 164 164 164 VAL VAL A . n 
+A 1 165 THR 165 165 165 THR THR A . n 
+A 1 166 LEU 166 166 166 LEU LEU A . n 
+A 1 167 TRP 167 167 167 TRP TRP A . n 
+A 1 168 TYR 168 168 168 TYR TYR A . n 
+A 1 169 ARG 169 169 169 ARG ARG A . n 
+A 1 170 ALA 170 170 170 ALA ALA A . n 
+A 1 171 PRO 171 171 171 PRO PRO A . n 
+A 1 172 GLU 172 172 172 GLU GLU A . n 
+A 1 173 ILE 173 173 173 ILE ILE A . n 
+A 1 174 LEU 174 174 174 LEU LEU A . n 
+A 1 175 LEU 175 175 175 LEU LEU A . n 
+A 1 176 GLY 176 176 176 GLY GLY A . n 
+A 1 177 CYS 177 177 177 CYS CYS A . n 
+A 1 178 LYS 178 178 178 LYS LYS A . n 
+A 1 179 TYR 179 179 179 TYR TYR A . n 
+A 1 180 TYR 180 180 180 TYR TYR A . n 
+A 1 181 SER 181 181 181 SER SER A . n 
+A 1 182 THR 182 182 182 THR THR A . n 
+A 1 183 ALA 183 183 183 ALA ALA A . n 
+A 1 184 VAL 184 184 184 VAL VAL A . n 
+A 1 185 ASP 185 185 185 ASP ASP A . n 
+A 1 186 ILE 186 186 186 ILE ILE A . n 
+A 1 187 TRP 187 187 187 TRP TRP A . n 
+A 1 188 SER 188 188 188 SER SER A . n 
+A 1 189 LEU 189 189 189 LEU LEU A . n 
+A 1 190 GLY 190 190 190 GLY GLY A . n 
+A 1 191 CYS 191 191 191 CYS CYS A . n 
+A 1 192 ILE 192 192 192 ILE ILE A . n 
+A 1 193 PHE 193 193 193 PHE PHE A . n 
+A 1 194 ALA 194 194 194 ALA ALA A . n 
+A 1 195 GLU 195 195 195 GLU GLU A . n 
+A 1 196 MET 196 196 196 MET MET A . n 
+A 1 197 VAL 197 197 197 VAL VAL A . n 
+A 1 198 THR 198 198 198 THR THR A . n 
+A 1 199 ARG 199 199 199 ARG ARG A . n 
+A 1 200 ARG 200 200 200 ARG ARG A . n 
+A 1 201 ALA 201 201 201 ALA ALA A . n 
+A 1 202 LEU 202 202 202 LEU LEU A . n 
+A 1 203 PHE 203 203 203 PHE PHE A . n 
+A 1 204 PRO 204 204 204 PRO PRO A . n 
+A 1 205 GLY 205 205 205 GLY GLY A . n 
+A 1 206 ASP 206 206 206 ASP ASP A . n 
+A 1 207 SER 207 207 207 SER SER A . n 
+A 1 208 GLU 208 208 208 GLU GLU A . n 
+A 1 209 ILE 209 209 209 ILE ILE A . n 
+A 1 210 ASP 210 210 210 ASP ASP A . n 
+A 1 211 GLN 211 211 211 GLN GLN A . n 
+A 1 212 LEU 212 212 212 LEU LEU A . n 
+A 1 213 PHE 213 213 213 PHE PHE A . n 
+A 1 214 ARG 214 214 214 ARG ARG A . n 
+A 1 215 ILE 215 215 215 ILE ILE A . n 
+A 1 216 PHE 216 216 216 PHE PHE A . n 
+A 1 217 ARG 217 217 217 ARG ARG A . n 
+A 1 218 THR 218 218 218 THR THR A . n 
+A 1 219 LEU 219 219 219 LEU LEU A . n 
+A 1 220 GLY 220 220 220 GLY GLY A . n 
+A 1 221 THR 221 221 221 THR THR A . n 
+A 1 222 PRO 222 222 222 PRO PRO A . n 
+A 1 223 ASP 223 223 223 ASP ASP A . n 
+A 1 224 GLU 224 224 224 GLU GLU A . n 
+A 1 225 VAL 225 225 225 VAL VAL A . n 
+A 1 226 VAL 226 226 226 VAL VAL A . n 
+A 1 227 TRP 227 227 227 TRP TRP A . n 
+A 1 228 PRO 228 228 228 PRO PRO A . n 
+A 1 229 GLY 229 229 229 GLY GLY A . n 
+A 1 230 VAL 230 230 230 VAL VAL A . n 
+A 1 231 THR 231 231 231 THR THR A . n 
+A 1 232 SER 232 232 232 SER SER A . n 
+A 1 233 MET 233 233 233 MET MET A . n 
+A 1 234 PRO 234 234 234 PRO PRO A . n 
+A 1 235 ASP 235 235 235 ASP ASP A . n 
+A 1 236 TYR 236 236 236 TYR TYR A . n 
+A 1 237 LYS 237 237 237 LYS LYS A . n 
+A 1 238 PRO 238 238 238 PRO PRO A . n 
+A 1 239 SER 239 239 239 SER SER A . n 
+A 1 240 PHE 240 240 240 PHE PHE A . n 
+A 1 241 PRO 241 241 241 PRO PRO A . n 
+A 1 242 LYS 242 242 242 LYS LYS A . n 
+A 1 243 TRP 243 243 243 TRP TRP A . n 
+A 1 244 ALA 244 244 244 ALA ALA A . n 
+A 1 245 ARG 245 245 245 ARG ARG A . n 
+A 1 246 GLN 246 246 246 GLN GLN A . n 
+A 1 247 ASP 247 247 247 ASP ASP A . n 
+A 1 248 PHE 248 248 248 PHE PHE A . n 
+A 1 249 SER 249 249 249 SER SER A . n 
+A 1 250 LYS 250 250 250 LYS LYS A . n 
+A 1 251 VAL 251 251 251 VAL VAL A . n 
+A 1 252 VAL 252 252 252 VAL VAL A . n 
+A 1 253 PRO 253 253 253 PRO PRO A . n 
+A 1 254 PRO 254 254 254 PRO PRO A . n 
+A 1 255 LEU 255 255 255 LEU LEU A . n 
+A 1 256 ASP 256 256 256 ASP ASP A . n 
+A 1 257 GLU 257 257 257 GLU GLU A . n 
+A 1 258 ASP 258 258 258 ASP ASP A . n 
+A 1 259 GLY 259 259 259 GLY GLY A . n 
+A 1 260 ARG 260 260 260 ARG ARG A . n 
+A 1 261 SER 261 261 261 SER SER A . n 
+A 1 262 LEU 262 262 262 LEU LEU A . n 
+A 1 263 LEU 263 263 263 LEU LEU A . n 
+A 1 264 SER 264 264 264 SER SER A . n 
+A 1 265 GLN 265 265 265 GLN GLN A . n 
+A 1 266 MET 266 266 266 MET MET A . n 
+A 1 267 LEU 267 267 267 LEU LEU A . n 
+A 1 268 HIS 268 268 268 HIS HIS A . n 
+A 1 269 TYR 269 269 269 TYR TYR A . n 
+A 1 270 ASP 270 270 270 ASP ASP A . n 
+A 1 271 PRO 271 271 271 PRO PRO A . n 
+A 1 272 ASN 272 272 272 ASN ASN A . n 
+A 1 273 LYS 273 273 273 LYS LYS A . n 
+A 1 274 ARG 274 274 274 ARG ARG A . n 
+A 1 275 ILE 275 275 275 ILE ILE A . n 
+A 1 276 SER 276 276 276 SER SER A . n 
+A 1 277 ALA 277 277 277 ALA ALA A . n 
+A 1 278 LYS 278 278 278 LYS LYS A . n 
+A 1 279 ALA 279 279 279 ALA ALA A . n 
+A 1 280 ALA 280 280 280 ALA ALA A . n 
+A 1 281 LEU 281 281 281 LEU LEU A . n 
+A 1 282 ALA 282 282 282 ALA ALA A . n 
+A 1 283 HIS 283 283 283 HIS HIS A . n 
+A 1 284 PRO 284 284 284 PRO PRO A . n 
+A 1 285 PHE 285 285 285 PHE PHE A . n 
+A 1 286 PHE 286 286 286 PHE PHE A . n 
+A 1 287 GLN 287 287 287 GLN GLN A . n 
+A 1 288 ASP 288 288 288 ASP ASP A . n 
+A 1 289 VAL 289 289 289 VAL VAL A . n 
+A 1 290 THR 290 290 290 THR THR A . n 
+A 1 291 LYS 291 291 291 LYS LYS A . n 
+A 1 292 PRO 292 292 292 PRO PRO A . n 
+A 1 293 VAL 293 293 293 VAL VAL A . n 
+A 1 294 PRO 294 294 294 PRO PRO A . n 
+A 1 295 HIS 295 295 295 HIS HIS A . n 
+A 1 296 LEU 296 296 296 LEU LEU A . n 
+A 1 297 ARG 297 297 297 ARG ARG A . n 
+A 1 298 LEU 298 298 298 LEU LEU A . n 
+# 
+loop_
+_pdbx_nonpoly_scheme.asym_id 
+_pdbx_nonpoly_scheme.entity_id 
+_pdbx_nonpoly_scheme.mon_id 
+_pdbx_nonpoly_scheme.ndb_seq_num 
+_pdbx_nonpoly_scheme.pdb_seq_num 
+_pdbx_nonpoly_scheme.auth_seq_num 
+_pdbx_nonpoly_scheme.pdb_mon_id 
+_pdbx_nonpoly_scheme.auth_mon_id 
+_pdbx_nonpoly_scheme.pdb_strand_id 
+_pdbx_nonpoly_scheme.pdb_ins_code 
+B 2 STU 1   299 1   STU STU A . 
+C 3 HOH 1   300 1   HOH HOH A . 
+C 3 HOH 2   301 2   HOH HOH A . 
+C 3 HOH 3   302 3   HOH HOH A . 
+C 3 HOH 4   303 4   HOH HOH A . 
+C 3 HOH 5   304 5   HOH HOH A . 
+C 3 HOH 6   305 6   HOH HOH A . 
+C 3 HOH 7   306 7   HOH HOH A . 
+C 3 HOH 8   307 8   HOH HOH A . 
+C 3 HOH 9   308 9   HOH HOH A . 
+C 3 HOH 10  309 10  HOH HOH A . 
+C 3 HOH 11  310 11  HOH HOH A . 
+C 3 HOH 12  311 12  HOH HOH A . 
+C 3 HOH 13  312 13  HOH HOH A . 
+C 3 HOH 14  313 14  HOH HOH A . 
+C 3 HOH 15  314 15  HOH HOH A . 
+C 3 HOH 16  315 16  HOH HOH A . 
+C 3 HOH 17  316 17  HOH HOH A . 
+C 3 HOH 18  317 18  HOH HOH A . 
+C 3 HOH 19  318 19  HOH HOH A . 
+C 3 HOH 20  319 20  HOH HOH A . 
+C 3 HOH 21  320 21  HOH HOH A . 
+C 3 HOH 22  321 22  HOH HOH A . 
+C 3 HOH 23  322 23  HOH HOH A . 
+C 3 HOH 24  323 24  HOH HOH A . 
+C 3 HOH 25  324 25  HOH HOH A . 
+C 3 HOH 26  325 26  HOH HOH A . 
+C 3 HOH 27  326 27  HOH HOH A . 
+C 3 HOH 28  327 28  HOH HOH A . 
+C 3 HOH 29  328 29  HOH HOH A . 
+C 3 HOH 30  329 30  HOH HOH A . 
+C 3 HOH 31  330 31  HOH HOH A . 
+C 3 HOH 32  331 32  HOH HOH A . 
+C 3 HOH 33  332 33  HOH HOH A . 
+C 3 HOH 34  333 34  HOH HOH A . 
+C 3 HOH 35  334 35  HOH HOH A . 
+C 3 HOH 36  335 36  HOH HOH A . 
+C 3 HOH 37  336 37  HOH HOH A . 
+C 3 HOH 38  337 38  HOH HOH A . 
+C 3 HOH 39  338 39  HOH HOH A . 
+C 3 HOH 40  339 40  HOH HOH A . 
+C 3 HOH 41  340 41  HOH HOH A . 
+C 3 HOH 42  341 42  HOH HOH A . 
+C 3 HOH 43  342 43  HOH HOH A . 
+C 3 HOH 44  343 44  HOH HOH A . 
+C 3 HOH 45  344 45  HOH HOH A . 
+C 3 HOH 46  345 46  HOH HOH A . 
+C 3 HOH 47  346 47  HOH HOH A . 
+C 3 HOH 48  347 48  HOH HOH A . 
+C 3 HOH 49  348 49  HOH HOH A . 
+C 3 HOH 50  349 50  HOH HOH A . 
+C 3 HOH 51  350 51  HOH HOH A . 
+C 3 HOH 52  351 52  HOH HOH A . 
+C 3 HOH 53  352 53  HOH HOH A . 
+C 3 HOH 54  353 54  HOH HOH A . 
+C 3 HOH 55  354 55  HOH HOH A . 
+C 3 HOH 56  355 56  HOH HOH A . 
+C 3 HOH 57  356 57  HOH HOH A . 
+C 3 HOH 58  357 58  HOH HOH A . 
+C 3 HOH 59  358 59  HOH HOH A . 
+C 3 HOH 60  359 60  HOH HOH A . 
+C 3 HOH 61  360 61  HOH HOH A . 
+C 3 HOH 62  361 62  HOH HOH A . 
+C 3 HOH 63  362 63  HOH HOH A . 
+C 3 HOH 64  363 64  HOH HOH A . 
+C 3 HOH 65  364 65  HOH HOH A . 
+C 3 HOH 66  365 66  HOH HOH A . 
+C 3 HOH 67  366 67  HOH HOH A . 
+C 3 HOH 68  367 68  HOH HOH A . 
+C 3 HOH 69  368 69  HOH HOH A . 
+C 3 HOH 70  369 70  HOH HOH A . 
+C 3 HOH 71  370 71  HOH HOH A . 
+C 3 HOH 72  371 72  HOH HOH A . 
+C 3 HOH 73  372 73  HOH HOH A . 
+C 3 HOH 74  373 74  HOH HOH A . 
+C 3 HOH 75  374 75  HOH HOH A . 
+C 3 HOH 76  375 76  HOH HOH A . 
+C 3 HOH 77  376 77  HOH HOH A . 
+C 3 HOH 78  377 78  HOH HOH A . 
+C 3 HOH 79  378 79  HOH HOH A . 
+C 3 HOH 80  379 80  HOH HOH A . 
+C 3 HOH 81  380 81  HOH HOH A . 
+C 3 HOH 82  381 82  HOH HOH A . 
+C 3 HOH 83  382 83  HOH HOH A . 
+C 3 HOH 84  383 84  HOH HOH A . 
+C 3 HOH 85  384 85  HOH HOH A . 
+C 3 HOH 86  385 86  HOH HOH A . 
+C 3 HOH 87  386 87  HOH HOH A . 
+C 3 HOH 88  387 88  HOH HOH A . 
+C 3 HOH 89  388 89  HOH HOH A . 
+C 3 HOH 90  389 90  HOH HOH A . 
+C 3 HOH 91  390 91  HOH HOH A . 
+C 3 HOH 92  391 92  HOH HOH A . 
+C 3 HOH 93  392 93  HOH HOH A . 
+C 3 HOH 94  393 94  HOH HOH A . 
+C 3 HOH 95  394 95  HOH HOH A . 
+C 3 HOH 96  395 96  HOH HOH A . 
+C 3 HOH 97  396 97  HOH HOH A . 
+C 3 HOH 98  397 98  HOH HOH A . 
+C 3 HOH 99  398 99  HOH HOH A . 
+C 3 HOH 100 399 100 HOH HOH A . 
+C 3 HOH 101 400 101 HOH HOH A . 
+C 3 HOH 102 401 102 HOH HOH A . 
+C 3 HOH 103 402 103 HOH HOH A . 
+C 3 HOH 104 403 104 HOH HOH A . 
+C 3 HOH 105 404 105 HOH HOH A . 
+C 3 HOH 106 405 106 HOH HOH A . 
+C 3 HOH 107 406 107 HOH HOH A . 
+C 3 HOH 108 407 108 HOH HOH A . 
+C 3 HOH 109 408 109 HOH HOH A . 
+C 3 HOH 110 409 110 HOH HOH A . 
+C 3 HOH 111 410 111 HOH HOH A . 
+C 3 HOH 112 411 112 HOH HOH A . 
+C 3 HOH 113 412 113 HOH HOH A . 
+C 3 HOH 114 413 114 HOH HOH A . 
+C 3 HOH 115 414 115 HOH HOH A . 
+C 3 HOH 116 415 116 HOH HOH A . 
+C 3 HOH 117 416 117 HOH HOH A . 
+C 3 HOH 118 417 118 HOH HOH A . 
+C 3 HOH 119 418 119 HOH HOH A . 
+C 3 HOH 120 419 120 HOH HOH A . 
+C 3 HOH 121 420 122 HOH HOH A . 
+C 3 HOH 122 421 123 HOH HOH A . 
+C 3 HOH 123 422 126 HOH HOH A . 
+C 3 HOH 124 423 127 HOH HOH A . 
+C 3 HOH 125 424 128 HOH HOH A . 
+# 
+loop_
+_software.name 
+_software.classification 
+_software.version 
+_software.citation_id 
+_software.pdbx_ordinal 
+CCP4   'model building' .         ? 1 
+REFMAC refinement       .         ? 2 
+MOSFLM 'data reduction' .         ? 3 
+CCP4   'data scaling'   '(SCALA)' ? 4 
+CCP4   phasing          .         ? 5 
+# 
+_cell.entry_id           1AQ1 
+_cell.length_a           53.500 
+_cell.length_b           70.500 
+_cell.length_c           73.600 
+_cell.angle_alpha        90.00 
+_cell.angle_beta         90.00 
+_cell.angle_gamma        90.00 
+_cell.Z_PDB              4 
+_cell.pdbx_unique_axis   ? 
+# 
+_symmetry.entry_id                         1AQ1 
+_symmetry.space_group_name_H-M             'P 21 21 21' 
+_symmetry.pdbx_full_space_group_name_H-M   ? 
+_symmetry.cell_setting                     ? 
+_symmetry.Int_Tables_number                19 
+# 
+_exptl.entry_id          1AQ1 
+_exptl.method            'X-RAY DIFFRACTION' 
+_exptl.crystals_number   1 
+# 
+_exptl_crystal.id                    1 
+_exptl_crystal.density_meas          ? 
+_exptl_crystal.density_Matthews      2.0 
+_exptl_crystal.density_percent_sol   32. 
+_exptl_crystal.description           ? 
+# 
+_exptl_crystal_grow.crystal_id      1 
+_exptl_crystal_grow.method          'VAPOR DIFFUSION' 
+_exptl_crystal_grow.temp            ? 
+_exptl_crystal_grow.temp_details    ? 
+_exptl_crystal_grow.pH              7.4 
+_exptl_crystal_grow.pdbx_pH_range   ? 
+_exptl_crystal_grow.pdbx_details    
+;PROTEIN AT 10MG/ML IN 15MM NACL, 10MM HEPES, PH7.4, MIXED WITH WELL BUFFER (50MM AMMONIUM ACETATE, 10% PEG4K, 0.1M HEPES PH 7.4) IN EQUAL VOLUMES, THEN VAPOUR DIFFUSION AGAINST WELL BUFFER. CDK2 CRYSTALS WERE SOAKED FOR 20 HOURS IN A SOLUTION OF 0.5MM STAUROSPORINE IN 1X WELL BUFFER PREPARED FROM STOCKS 2X WELLBUFFER AND 10MM STAUROSPORINE IN 100% DMSO., vapor diffusion
+;
+# 
+_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 AREA DETECTOR' 
+_diffrn_detector.type                   MARRESEARCH 
+_diffrn_detector.pdbx_collection_date   1996-12 
+_diffrn_detector.details                MIRROR 
+# 
+_diffrn_radiation.diffrn_id                        1 
+_diffrn_radiation.wavelength_id                    1 
+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
+_diffrn_radiation.monochromator                    'TWIN CRYSTAL' 
+_diffrn_radiation.pdbx_diffrn_protocol             ? 
+_diffrn_radiation.pdbx_scattering_type             x-ray 
+# 
+_diffrn_radiation_wavelength.id           1 
+_diffrn_radiation_wavelength.wavelength   0.9 
+_diffrn_radiation_wavelength.wt           1.0 
+# 
+_diffrn_source.diffrn_id                   1 
+_diffrn_source.source                      SYNCHROTRON 
+_diffrn_source.type                        'ELETTRA BEAMLINE 5.2R' 
+_diffrn_source.pdbx_synchrotron_site       ELETTRA 
+_diffrn_source.pdbx_synchrotron_beamline   5.2R 
+_diffrn_source.pdbx_wavelength             0.9 
+_diffrn_source.pdbx_wavelength_list        ? 
+# 
+_reflns.entry_id                     1AQ1 
+_reflns.observed_criterion_sigma_I   0. 
+_reflns.observed_criterion_sigma_F   ? 
+_reflns.d_resolution_low             20.0 
+_reflns.d_resolution_high            2.0 
+_reflns.number_obs                   17731 
+_reflns.number_all                   ? 
+_reflns.percent_possible_obs         92.9 
+_reflns.pdbx_Rmerge_I_obs            0.1000000 
+_reflns.pdbx_Rsym_value              ? 
+_reflns.pdbx_netI_over_sigmaI        5.7 
+_reflns.B_iso_Wilson_estimate        ? 
+_reflns.pdbx_redundancy              3.0 
+_reflns.pdbx_diffrn_id               1 
+_reflns.pdbx_ordinal                 1 
+# 
+_reflns_shell.d_res_high             2.0 
+_reflns_shell.d_res_low              2.1 
+_reflns_shell.percent_possible_all   89.4 
+_reflns_shell.Rmerge_I_obs           0.5000000 
+_reflns_shell.pdbx_Rsym_value        ? 
+_reflns_shell.meanI_over_sigI_obs    1.4 
+_reflns_shell.pdbx_redundancy        2.7 
+_reflns_shell.pdbx_diffrn_id         ? 
+_reflns_shell.pdbx_ordinal           1 
+# 
+_refine.entry_id                                 1AQ1 
+_refine.ls_number_reflns_obs                     17721 
+_refine.ls_number_reflns_all                     ? 
+_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                             25. 
+_refine.ls_d_res_high                            2.0 
+_refine.ls_percent_reflns_obs                    92.9 
+_refine.ls_R_factor_obs                          ? 
+_refine.ls_R_factor_all                          ? 
+_refine.ls_R_factor_R_work                       0.22 
+_refine.ls_R_factor_R_free                       0.26 
+_refine.ls_R_factor_R_free_error                 ? 
+_refine.ls_R_factor_R_free_error_details         ? 
+_refine.ls_percent_reflns_R_free                 5. 
+_refine.ls_number_reflns_R_free                  919 
+_refine.ls_number_parameters                     ? 
+_refine.ls_number_restraints                     ? 
+_refine.occupancy_min                            ? 
+_refine.occupancy_max                            ? 
+_refine.correlation_coeff_Fo_to_Fc               ? 
+_refine.correlation_coeff_Fo_to_Fc_free          ? 
+_refine.B_iso_mean                               ? 
+_refine.aniso_B[1][1]                            ? 
+_refine.aniso_B[2][2]                            ? 
+_refine.aniso_B[3][3]                            ? 
+_refine.aniso_B[1][2]                            ? 
+_refine.aniso_B[1][3]                            ? 
+_refine.aniso_B[2][3]                            ? 
+_refine.solvent_model_details                    ? 
+_refine.solvent_model_param_ksol                 ? 
+_refine.solvent_model_param_bsol                 ? 
+_refine.pdbx_solvent_vdw_probe_radii             ? 
+_refine.pdbx_solvent_ion_probe_radii             ? 
+_refine.pdbx_solvent_shrinkage_radii             ? 
+_refine.pdbx_ls_cross_valid_method               FREE-R 
+_refine.details                                  'REFINEMENT BEGUN WITH X-PLOR RIGID BODY REFINEMENT.' 
+_refine.pdbx_starting_model                      'PDB ENTRY 1HCK' 
+_refine.pdbx_method_to_determine_struct          'DIFFERENCE FOURIER' 
+_refine.pdbx_isotropic_thermal_model             ? 
+_refine.pdbx_stereochemistry_target_values       ? 
+_refine.pdbx_stereochem_target_val_spec_case     ? 
+_refine.pdbx_R_Free_selection_details            RANDOM 
+_refine.pdbx_overall_ESU_R                       ? 
+_refine.pdbx_overall_ESU_R_Free                  ? 
+_refine.overall_SU_ML                            ? 
+_refine.overall_SU_B                             ? 
+_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
+_refine.pdbx_diffrn_id                           1 
+_refine.pdbx_TLS_residual_ADP_flag               ? 
+_refine.pdbx_overall_phase_error                 ? 
+_refine.overall_SU_R_Cruickshank_DPI             ? 
+_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        2230 
+_refine_hist.pdbx_number_atoms_nucleic_acid   0 
+_refine_hist.pdbx_number_atoms_ligand         35 
+_refine_hist.number_atoms_solvent             125 
+_refine_hist.number_atoms_total               2390 
+_refine_hist.d_res_high                       2.0 
+_refine_hist.d_res_low                        25. 
+# 
+_database_PDB_matrix.entry_id          1AQ1 
+_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 
+# 
+_struct.entry_id                  1AQ1 
+_struct.title                     'HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR STAUROSPORINE' 
+_struct.pdbx_model_details        ? 
+_struct.pdbx_CASP_flag            ? 
+_struct.pdbx_model_type_details   ? 
+# 
+_struct_keywords.entry_id        1AQ1 
+_struct_keywords.pdbx_keywords   'PROTEIN KINASE' 
+_struct_keywords.text            'PROTEIN KINASE, CELL CYCLE, PHOSPHORYLATION, STAUROSPORINE, CELL DIVISION, MITOSIS, INHIBITION' 
+# 
+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 ? 
+# 
+_struct_ref.id                         1 
+_struct_ref.db_name                    UNP 
+_struct_ref.db_code                    CDK2_HUMAN 
+_struct_ref.entity_id                  1 
+_struct_ref.pdbx_db_accession          P24941 
+_struct_ref.pdbx_align_begin           1 
+_struct_ref.pdbx_seq_one_letter_code   
+;MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVF
+EFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYT
+HEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
+PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
+;
+_struct_ref.pdbx_db_isoform            ? 
+# 
+_struct_ref_seq.align_id                      1 
+_struct_ref_seq.ref_id                        1 
+_struct_ref_seq.pdbx_PDB_id_code              1AQ1 
+_struct_ref_seq.pdbx_strand_id                A 
+_struct_ref_seq.seq_align_beg                 1 
+_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
+_struct_ref_seq.seq_align_end                 298 
+_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
+_struct_ref_seq.pdbx_db_accession             P24941 
+_struct_ref_seq.db_align_beg                  1 
+_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
+_struct_ref_seq.db_align_end                  298 
+_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
+_struct_ref_seq.pdbx_auth_seq_align_beg       1 
+_struct_ref_seq.pdbx_auth_seq_align_end       298 
+# 
+_pdbx_struct_assembly.id                   1 
+_pdbx_struct_assembly.details              author_defined_assembly 
+_pdbx_struct_assembly.method_details       ? 
+_pdbx_struct_assembly.oligomeric_details   monomeric 
+_pdbx_struct_assembly.oligomeric_count     1 
+# 
+_pdbx_struct_assembly_gen.assembly_id       1 
+_pdbx_struct_assembly_gen.oper_expression   1 
+_pdbx_struct_assembly_gen.asym_id_list      A,B,C 
+# 
+_pdbx_struct_oper_list.id                   1 
+_pdbx_struct_oper_list.type                 'identity operation' 
+_pdbx_struct_oper_list.name                 1_555 
+_pdbx_struct_oper_list.symmetry_operation   x,y,z 
+_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
+_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[1]            0.0000000000 
+_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
+_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[2]            0.0000000000 
+_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
+_pdbx_struct_oper_list.vector[3]            0.0000000000 
+# 
+_struct_biol.id   1 
+# 
+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  SER A 46  ? LYS A 56  ? SER A 46  LYS A 56  1 ? 11 
+HELX_P HELX_P2  2  LEU A 87  ? ALA A 93  ? LEU A 87  ALA A 93  1 ? 7  
+HELX_P HELX_P3  3  LEU A 101 ? HIS A 121 ? LEU A 101 HIS A 121 1 ? 21 
+HELX_P HELX_P4  4  PRO A 130 ? ASN A 132 ? PRO A 130 ASN A 132 5 ? 3  
+HELX_P HELX_P5  5  PRO A 171 ? LEU A 174 ? PRO A 171 LEU A 174 1 ? 4  
+HELX_P HELX_P6  6  THR A 182 ? THR A 198 ? THR A 182 THR A 198 5 ? 17 
+HELX_P HELX_P7  7  GLU A 208 ? LEU A 219 ? GLU A 208 LEU A 219 1 ? 12 
+HELX_P HELX_P8  8  VAL A 230 ? SER A 232 ? VAL A 230 SER A 232 5 ? 3  
+HELX_P HELX_P9  9  PHE A 248 ? VAL A 251 ? PHE A 248 VAL A 251 1 ? 4  
+HELX_P HELX_P10 10 GLU A 257 ? MET A 266 ? GLU A 257 MET A 266 1 ? 10 
+HELX_P HELX_P11 11 ALA A 277 ? ALA A 282 ? ALA A 277 ALA A 282 1 ? 6  
+HELX_P HELX_P12 12 PRO A 284 ? PHE A 286 ? PRO A 284 PHE A 286 5 ? 3  
+# 
+_struct_conf_type.id          HELX_P 
+_struct_conf_type.criteria    ? 
+_struct_conf_type.reference   ? 
+# 
+_struct_mon_prot_cis.pdbx_id                1 
+_struct_mon_prot_cis.label_comp_id          PRO 
+_struct_mon_prot_cis.label_seq_id           253 
+_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           PRO 
+_struct_mon_prot_cis.auth_seq_id            253 
+_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    254 
+_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     254 
+_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       2.41 
+# 
+loop_
+_struct_sheet.id 
+_struct_sheet.type 
+_struct_sheet.number_strands 
+_struct_sheet.details 
+A ? 5 ? 
+B ? 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 
+A 4 5 ? anti-parallel 
+B 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.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 LEU A 66  ? THR A 72  ? LEU A 66  THR A 72  
+A 2 LYS A 75  ? PHE A 80  ? LYS A 75  PHE A 80  
+A 3 VAL A 29  ? ILE A 35  ? VAL A 29  ILE A 35  
+A 4 VAL A 17  ? ASN A 23  ? VAL A 17  ASN A 23  
+A 5 PHE A 4   ? LYS A 9   ? PHE A 4   LYS A 9   
+B 1 LEU A 133 ? ILE A 135 ? LEU A 133 ILE A 135 
+B 2 ILE A 141 ? LEU A 143 ? ILE A 141 LEU A 143 
+# 
+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 LEU A 67  ? O LEU A 67  N VAL A 79  ? N VAL A 79  
+A 2 3 O LEU A 76  ? O LEU A 76  N ILE A 35  ? N ILE A 35  
+A 3 4 O VAL A 30  ? O VAL A 30  N ALA A 21  ? N ALA A 21  
+A 4 5 O LYS A 20  ? O LYS A 20  N GLU A 8   ? N GLU A 8   
+B 1 2 O LEU A 134 ? O LEU A 134 N LYS A 142 ? N LYS A 142 
+# 
+loop_
+_struct_site.id 
+_struct_site.pdbx_evidence_code 
+_struct_site.pdbx_auth_asym_id 
+_struct_site.pdbx_auth_comp_id 
+_struct_site.pdbx_auth_seq_id 
+_struct_site.pdbx_auth_ins_code 
+_struct_site.pdbx_num_residues 
+_struct_site.details 
+STB Unknown  ? ?   ?   ? 23 'STAUROSPORINE BINDING SITE.'        
+AC1 Software A STU 299 ? 14 'BINDING SITE FOR RESIDUE STU A 299' 
+# 
+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  STB 23 ILE A 10  ? ILE A 10  . ? 1_555 ? 
+2  STB 23 GLY A 11  ? GLY A 11  . ? 1_555 ? 
+3  STB 23 GLU A 12  ? GLU A 12  . ? 1_555 ? 
+4  STB 23 GLY A 13  ? GLY A 13  . ? 1_555 ? 
+5  STB 23 VAL A 18  ? VAL A 18  . ? 1_555 ? 
+6  STB 23 ALA A 31  ? ALA A 31  . ? 1_555 ? 
+7  STB 23 LYS A 33  ? LYS A 33  . ? 1_555 ? 
+8  STB 23 VAL A 64  ? VAL A 64  . ? 1_555 ? 
+9  STB 23 PHE A 80  ? PHE A 80  . ? 1_555 ? 
+10 STB 23 GLU A 81  ? GLU A 81  . ? 1_555 ? 
+11 STB 23 PHE A 82  ? PHE A 82  . ? 1_555 ? 
+12 STB 23 LEU A 83  ? LEU A 83  . ? 1_555 ? 
+13 STB 23 HIS A 84  ? HIS A 84  . ? 1_555 ? 
+14 STB 23 GLN A 85  ? GLN A 85  . ? 1_555 ? 
+15 STB 23 ASP A 86  ? ASP A 86  . ? 1_555 ? 
+16 STB 23 LYS A 88  ? LYS A 88  . ? 1_555 ? 
+17 STB 23 LYS A 89  ? LYS A 89  . ? 1_555 ? 
+18 STB 23 GLN A 131 ? GLN A 131 . ? 1_555 ? 
+19 STB 23 ASN A 132 ? ASN A 132 . ? 1_555 ? 
+20 STB 23 LEU A 134 ? LEU A 134 . ? 1_555 ? 
+21 STB 23 ALA A 144 ? ALA A 144 . ? 1_555 ? 
+22 STB 23 ASP A 145 ? ASP A 145 . ? 1_555 ? 
+23 STB 23 LEU A 148 ? LEU A 148 . ? 1_555 ? 
+24 AC1 14 ILE A 10  ? ILE A 10  . ? 1_555 ? 
+25 AC1 14 GLY A 11  ? GLY A 11  . ? 1_555 ? 
+26 AC1 14 GLY A 13  ? GLY A 13  . ? 1_555 ? 
+27 AC1 14 ALA A 31  ? ALA A 31  . ? 1_555 ? 
+28 AC1 14 LYS A 33  ? LYS A 33  . ? 1_555 ? 
+29 AC1 14 GLU A 81  ? GLU A 81  . ? 1_555 ? 
+30 AC1 14 PHE A 82  ? PHE A 82  . ? 1_555 ? 
+31 AC1 14 LEU A 83  ? LEU A 83  . ? 1_555 ? 
+32 AC1 14 HIS A 84  ? HIS A 84  . ? 1_555 ? 
+33 AC1 14 ASP A 86  ? ASP A 86  . ? 1_555 ? 
+34 AC1 14 GLN A 131 ? GLN A 131 . ? 1_555 ? 
+35 AC1 14 LEU A 134 ? LEU A 134 . ? 1_555 ? 
+36 AC1 14 ASP A 145 ? ASP A 145 . ? 1_555 ? 
+37 AC1 14 HOH C .   ? HOH A 353 . ? 1_555 ? 
+# 
+loop_
+_pdbx_validate_rmsd_angle.id 
+_pdbx_validate_rmsd_angle.PDB_model_num 
+_pdbx_validate_rmsd_angle.auth_atom_id_1 
+_pdbx_validate_rmsd_angle.auth_asym_id_1 
+_pdbx_validate_rmsd_angle.auth_comp_id_1 
+_pdbx_validate_rmsd_angle.auth_seq_id_1 
+_pdbx_validate_rmsd_angle.PDB_ins_code_1 
+_pdbx_validate_rmsd_angle.label_alt_id_1 
+_pdbx_validate_rmsd_angle.auth_atom_id_2 
+_pdbx_validate_rmsd_angle.auth_asym_id_2 
+_pdbx_validate_rmsd_angle.auth_comp_id_2 
+_pdbx_validate_rmsd_angle.auth_seq_id_2 
+_pdbx_validate_rmsd_angle.PDB_ins_code_2 
+_pdbx_validate_rmsd_angle.label_alt_id_2 
+_pdbx_validate_rmsd_angle.auth_atom_id_3 
+_pdbx_validate_rmsd_angle.auth_asym_id_3 
+_pdbx_validate_rmsd_angle.auth_comp_id_3 
+_pdbx_validate_rmsd_angle.auth_seq_id_3 
+_pdbx_validate_rmsd_angle.PDB_ins_code_3 
+_pdbx_validate_rmsd_angle.label_alt_id_3 
+_pdbx_validate_rmsd_angle.angle_value 
+_pdbx_validate_rmsd_angle.angle_target_value 
+_pdbx_validate_rmsd_angle.angle_deviation 
+_pdbx_validate_rmsd_angle.angle_standard_deviation 
+_pdbx_validate_rmsd_angle.linker_flag 
+1 1 NE A ARG 22  ? ? CZ A ARG 22  ? ? NH1 A ARG 22  ? ? 124.87 120.30 4.57  0.50 N 
+2 1 NE A ARG 22  ? ? CZ A ARG 22  ? ? NH2 A ARG 22  ? ? 114.33 120.30 -5.97 0.50 N 
+3 1 NE A ARG 169 ? ? CZ A ARG 169 ? ? NH2 A ARG 169 ? ? 117.28 120.30 -3.02 0.50 N 
+# 
+loop_
+_pdbx_validate_torsion.id 
+_pdbx_validate_torsion.PDB_model_num 
+_pdbx_validate_torsion.auth_comp_id 
+_pdbx_validate_torsion.auth_asym_id 
+_pdbx_validate_torsion.auth_seq_id 
+_pdbx_validate_torsion.PDB_ins_code 
+_pdbx_validate_torsion.label_alt_id 
+_pdbx_validate_torsion.phi 
+_pdbx_validate_torsion.psi 
+1 1 HIS A 71  ? ? -106.41 78.89   
+2 1 GLU A 73  ? ? 35.13   51.82   
+3 1 ARG A 126 ? ? 82.51   -14.75  
+4 1 ASP A 127 ? ? -144.46 48.57   
+5 1 TYR A 179 ? ? -108.88 53.82   
+6 1 ARG A 199 ? ? 71.67   31.17   
+7 1 THR A 290 ? ? -127.69 -167.65 
+8 1 LEU A 296 ? ? -105.77 -158.71 
+# 
+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 ARG 36  ? A ARG 36  
+2  1 Y 1 A LEU 37  ? A LEU 37  
+3  1 Y 1 A ASP 38  ? A ASP 38  
+4  1 Y 1 A THR 39  ? A THR 39  
+5  1 Y 1 A GLU 40  ? A GLU 40  
+6  1 Y 1 A THR 41  ? A THR 41  
+7  1 Y 1 A GLU 42  ? A GLU 42  
+8  1 Y 1 A GLY 43  ? A GLY 43  
+9  1 Y 1 A ALA 149 ? A ALA 149 
+10 1 Y 1 A ARG 150 ? A ARG 150 
+11 1 Y 1 A ALA 151 ? A ALA 151 
+12 1 Y 1 A PHE 152 ? A PHE 152 
+13 1 Y 1 A GLY 153 ? A GLY 153 
+14 1 Y 1 A VAL 154 ? A VAL 154 
+15 1 Y 1 A PRO 155 ? A PRO 155 
+16 1 Y 1 A VAL 156 ? A VAL 156 
+17 1 Y 1 A ARG 157 ? A ARG 157 
+18 1 Y 1 A THR 158 ? A THR 158 
+19 1 Y 1 A TYR 159 ? A TYR 159 
+20 1 Y 1 A THR 160 ? A THR 160 
+21 1 Y 1 A HIS 161 ? A HIS 161 
+# 
+loop_
+_chem_comp_atom.comp_id 
+_chem_comp_atom.atom_id 
+_chem_comp_atom.type_symbol 
+_chem_comp_atom.pdbx_aromatic_flag 
+_chem_comp_atom.pdbx_stereo_config 
+_chem_comp_atom.pdbx_ordinal 
+ALA N    N N N 1   
+ALA CA   C N S 2   
+ALA C    C N N 3   
+ALA O    O N N 4   
+ALA CB   C N N 5   
+ALA OXT  O N N 6   
+ALA H    H N N 7   
+ALA H2   H N N 8   
+ALA HA   H N N 9   
+ALA HB1  H N N 10  
+ALA HB2  H N N 11  
+ALA HB3  H N N 12  
+ALA HXT  H N N 13  
+ARG N    N N N 14  
+ARG CA   C N S 15  
+ARG C    C N N 16  
+ARG O    O N N 17  
+ARG CB   C N N 18  
+ARG CG   C N N 19  
+ARG CD   C N N 20  
+ARG NE   N N N 21  
+ARG CZ   C N N 22  
+ARG NH1  N N N 23  
+ARG NH2  N N N 24  
+ARG OXT  O N N 25  
+ARG H    H N N 26  
+ARG H2   H N N 27  
+ARG HA   H N N 28  
+ARG HB2  H N N 29  
+ARG HB3  H N N 30  
+ARG HG2  H N N 31  
+ARG HG3  H N N 32  
+ARG HD2  H N N 33  
+ARG HD3  H N N 34  
+ARG HE   H N N 35  
+ARG HH11 H N N 36  
+ARG HH12 H N N 37  
+ARG HH21 H N N 38  
+ARG HH22 H N N 39  
+ARG HXT  H N N 40  
+ASN N    N N N 41  
+ASN CA   C N S 42  
+ASN C    C N N 43  
+ASN O    O N N 44  
+ASN CB   C N N 45  
+ASN CG   C N N 46  
+ASN OD1  O N N 47  
+ASN ND2  N N N 48  
+ASN OXT  O N N 49  
+ASN H    H N N 50  
+ASN H2   H N N 51  
+ASN HA   H N N 52  
+ASN HB2  H N N 53  
+ASN HB3  H N N 54  
+ASN HD21 H N N 55  
+ASN HD22 H N N 56  
+ASN HXT  H N N 57  
+ASP N    N N N 58  
+ASP CA   C N S 59  
+ASP C    C N N 60  
+ASP O    O N N 61  
+ASP CB   C N N 62  
+ASP CG   C N N 63  
+ASP OD1  O N N 64  
+ASP OD2  O N N 65  
+ASP OXT  O N N 66  
+ASP H    H N N 67  
+ASP H2   H N N 68  
+ASP HA   H N N 69  
+ASP HB2  H N N 70  
+ASP HB3  H N N 71  
+ASP HD2  H N N 72  
+ASP HXT  H N N 73  
+CYS N    N N N 74  
+CYS CA   C N R 75  
+CYS C    C N N 76  
+CYS O    O N N 77  
+CYS CB   C N N 78  
+CYS SG   S N N 79  
+CYS OXT  O N N 80  
+CYS H    H N N 81  
+CYS H2   H N N 82  
+CYS HA   H N N 83  
+CYS HB2  H N N 84  
+CYS HB3  H N N 85  
+CYS HG   H N N 86  
+CYS HXT  H N N 87  
+GLN N    N N N 88  
+GLN CA   C N S 89  
+GLN C    C N N 90  
+GLN O    O N N 91  
+GLN CB   C N N 92  
+GLN CG   C N N 93  
+GLN CD   C N N 94  
+GLN OE1  O N N 95  
+GLN NE2  N N N 96  
+GLN OXT  O N N 97  
+GLN H    H N N 98  
+GLN H2   H N N 99  
+GLN HA   H N N 100 
+GLN HB2  H N N 101 
+GLN HB3  H N N 102 
+GLN HG2  H N N 103 
+GLN HG3  H N N 104 
+GLN HE21 H N N 105 
+GLN HE22 H N N 106 
+GLN HXT  H N N 107 
+GLU N    N N N 108 
+GLU CA   C N S 109 
+GLU C    C N N 110 
+GLU O    O N N 111 
+GLU CB   C N N 112 
+GLU CG   C N N 113 
+GLU CD   C N N 114 
+GLU OE1  O N N 115 
+GLU OE2  O N N 116 
+GLU OXT  O N N 117 
+GLU H    H N N 118 
+GLU H2   H N N 119 
+GLU HA   H N N 120 
+GLU HB2  H N N 121 
+GLU HB3  H N N 122 
+GLU HG2  H N N 123 
+GLU HG3  H N N 124 
+GLU HE2  H N N 125 
+GLU HXT  H N N 126 
+GLY N    N N N 127 
+GLY CA   C N N 128 
+GLY C    C N N 129 
+GLY O    O N N 130 
+GLY OXT  O N N 131 
+GLY H    H N N 132 
+GLY H2   H N N 133 
+GLY HA2  H N N 134 
+GLY HA3  H N N 135 
+GLY HXT  H N N 136 
+HIS N    N N N 137 
+HIS CA   C N S 138 
+HIS C    C N N 139 
+HIS O    O N N 140 
+HIS CB   C N N 141 
+HIS CG   C Y N 142 
+HIS ND1  N Y N 143 
+HIS CD2  C Y N 144 
+HIS CE1  C Y N 145 
+HIS NE2  N Y N 146 
+HIS OXT  O N N 147 
+HIS H    H N N 148 
+HIS H2   H N N 149 
+HIS HA   H N N 150 
+HIS HB2  H N N 151 
+HIS HB3  H N N 152 
+HIS HD1  H N N 153 
+HIS HD2  H N N 154 
+HIS HE1  H N N 155 
+HIS HE2  H N N 156 
+HIS HXT  H N N 157 
+HOH O    O N N 158 
+HOH H1   H N N 159 
+HOH H2   H N N 160 
+ILE N    N N N 161 
+ILE CA   C N S 162 
+ILE C    C N N 163 
+ILE O    O N N 164 
+ILE CB   C N S 165 
+ILE CG1  C N N 166 
+ILE CG2  C N N 167 
+ILE CD1  C N N 168 
+ILE OXT  O N N 169 
+ILE H    H N N 170 
+ILE H2   H N N 171 
+ILE HA   H N N 172 
+ILE HB   H N N 173 
+ILE HG12 H N N 174 
+ILE HG13 H N N 175 
+ILE HG21 H N N 176 
+ILE HG22 H N N 177 
+ILE HG23 H N N 178 
+ILE HD11 H N N 179 
+ILE HD12 H N N 180 
+ILE HD13 H N N 181 
+ILE HXT  H N N 182 
+LEU N    N N N 183 
+LEU CA   C N S 184 
+LEU C    C N N 185 
+LEU O    O N N 186 
+LEU CB   C N N 187 
+LEU CG   C N N 188 
+LEU CD1  C N N 189 
+LEU CD2  C N N 190 
+LEU OXT  O N N 191 
+LEU H    H N N 192 
+LEU H2   H N N 193 
+LEU HA   H N N 194 
+LEU HB2  H N N 195 
+LEU HB3  H N N 196 
+LEU HG   H N N 197 
+LEU HD11 H N N 198 
+LEU HD12 H N N 199 
+LEU HD13 H N N 200 
+LEU HD21 H N N 201 
+LEU HD22 H N N 202 
+LEU HD23 H N N 203 
+LEU HXT  H N N 204 
+LYS N    N N N 205 
+LYS CA   C N S 206 
+LYS C    C N N 207 
+LYS O    O N N 208 
+LYS CB   C N N 209 
+LYS CG   C N N 210 
+LYS CD   C N N 211 
+LYS CE   C N N 212 
+LYS NZ   N N N 213 
+LYS OXT  O N N 214 
+LYS H    H N N 215 
+LYS H2   H N N 216 
+LYS HA   H N N 217 
+LYS HB2  H N N 218 
+LYS HB3  H N N 219 
+LYS HG2  H N N 220 
+LYS HG3  H N N 221 
+LYS HD2  H N N 222 
+LYS HD3  H N N 223 
+LYS HE2  H N N 224 
+LYS HE3  H N N 225 
+LYS HZ1  H N N 226 
+LYS HZ2  H N N 227 
+LYS HZ3  H N N 228 
+LYS HXT  H N N 229 
+MET N    N N N 230 
+MET CA   C N S 231 
+MET C    C N N 232 
+MET O    O N N 233 
+MET CB   C N N 234 
+MET CG   C N N 235 
+MET SD   S N N 236 
+MET CE   C N N 237 
+MET OXT  O N N 238 
+MET H    H N N 239 
+MET H2   H N N 240 
+MET HA   H N N 241 
+MET HB2  H N N 242 
+MET HB3  H N N 243 
+MET HG2  H N N 244 
+MET HG3  H N N 245 
+MET HE1  H N N 246 
+MET HE2  H N N 247 
+MET HE3  H N N 248 
+MET HXT  H N N 249 
+PHE N    N N N 250 
+PHE CA   C N S 251 
+PHE C    C N N 252 
+PHE O    O N N 253 
+PHE CB   C N N 254 
+PHE CG   C Y N 255 
+PHE CD1  C Y N 256 
+PHE CD2  C Y N 257 
+PHE CE1  C Y N 258 
+PHE CE2  C Y N 259 
+PHE CZ   C Y N 260 
+PHE OXT  O N N 261 
+PHE H    H N N 262 
+PHE H2   H N N 263 
+PHE HA   H N N 264 
+PHE HB2  H N N 265 
+PHE HB3  H N N 266 
+PHE HD1  H N N 267 
+PHE HD2  H N N 268 
+PHE HE1  H N N 269 
+PHE HE2  H N N 270 
+PHE HZ   H N N 271 
+PHE HXT  H N N 272 
+PRO N    N N N 273 
+PRO CA   C N S 274 
+PRO C    C N N 275 
+PRO O    O N N 276 
+PRO CB   C N N 277 
+PRO CG   C N N 278 
+PRO CD   C N N 279 
+PRO OXT  O N N 280 
+PRO H    H N N 281 
+PRO HA   H N N 282 
+PRO HB2  H N N 283 
+PRO HB3  H N N 284 
+PRO HG2  H N N 285 
+PRO HG3  H N N 286 
+PRO HD2  H N N 287 
+PRO HD3  H N N 288 
+PRO HXT  H N N 289 
+SER N    N N N 290 
+SER CA   C N S 291 
+SER C    C N N 292 
+SER O    O N N 293 
+SER CB   C N N 294 
+SER OG   O N N 295 
+SER OXT  O N N 296 
+SER H    H N N 297 
+SER H2   H N N 298 
+SER HA   H N N 299 
+SER HB2  H N N 300 
+SER HB3  H N N 301 
+SER HG   H N N 302 
+SER HXT  H N N 303 
+STU O4   O N N 304 
+STU C25  C N R 305 
+STU C24  C N N 306 
+STU C23  C N R 307 
+STU C22  C N R 308 
+STU C21  C N S 309 
+STU C26  C N N 310 
+STU N2   N Y N 311 
+STU C18  C Y N 312 
+STU C19  C Y N 313 
+STU C6   C Y N 314 
+STU C7   C Y N 315 
+STU C10  C Y N 316 
+STU C11  C Y N 317 
+STU C12  C Y N 318 
+STU C17  C Y N 319 
+STU C16  C Y N 320 
+STU C15  C Y N 321 
+STU C14  C Y N 322 
+STU C13  C Y N 323 
+STU C9   C N N 324 
+STU N1   N N N 325 
+STU C8   C N N 326 
+STU O5   O N N 327 
+STU C5   C Y N 328 
+STU C20  C Y N 329 
+STU C1   C Y N 330 
+STU C2   C Y N 331 
+STU C3   C Y N 332 
+STU C4   C Y N 333 
+STU N3   N Y N 334 
+STU O6   O N N 335 
+STU C27  C N N 336 
+STU N4   N N N 337 
+STU C28  C N N 338 
+STU H25  H N N 339 
+STU H241 H N N 340 
+STU H242 H N N 341 
+STU H23  H N N 342 
+STU H22  H N N 343 
+STU H261 H N N 344 
+STU H262 H N N 345 
+STU H263 H N N 346 
+STU H16  H N N 347 
+STU H15  H N N 348 
+STU H14  H N N 349 
+STU H13  H N N 350 
+STU H91  H N N 351 
+STU H92  H N N 352 
+STU HN1  H N N 353 
+STU H1   H N N 354 
+STU H2   H N N 355 
+STU H3   H N N 356 
+STU H4   H N N 357 
+STU H271 H N N 358 
+STU H272 H N N 359 
+STU H273 H N N 360 
+STU HN4  H N N 361 
+STU H281 H N N 362 
+STU H282 H N N 363 
+STU H283 H N N 364 
+THR N    N N N 365 
+THR CA   C N S 366 
+THR C    C N N 367 
+THR O    O N N 368 
+THR CB   C N R 369 
+THR OG1  O N N 370 
+THR CG2  C N N 371 
+THR OXT  O N N 372 
+THR H    H N N 373 
+THR H2   H N N 374 
+THR HA   H N N 375 
+THR HB   H N N 376 
+THR HG1  H N N 377 
+THR HG21 H N N 378 
+THR HG22 H N N 379 
+THR HG23 H N N 380 
+THR HXT  H N N 381 
+TRP N    N N N 382 
+TRP CA   C N S 383 
+TRP C    C N N 384 
+TRP O    O N N 385 
+TRP CB   C N N 386 
+TRP CG   C Y N 387 
+TRP CD1  C Y N 388 
+TRP CD2  C Y N 389 
+TRP NE1  N Y N 390 
+TRP CE2  C Y N 391 
+TRP CE3  C Y N 392 
+TRP CZ2  C Y N 393 
+TRP CZ3  C Y N 394 
+TRP CH2  C Y N 395 
+TRP OXT  O N N 396 
+TRP H    H N N 397 
+TRP H2   H N N 398 
+TRP HA   H N N 399 
+TRP HB2  H N N 400 
+TRP HB3  H N N 401 
+TRP HD1  H N N 402 
+TRP HE1  H N N 403 
+TRP HE3  H N N 404 
+TRP HZ2  H N N 405 
+TRP HZ3  H N N 406 
+TRP HH2  H N N 407 
+TRP HXT  H N N 408 
+TYR N    N N N 409 
+TYR CA   C N S 410 
+TYR C    C N N 411 
+TYR O    O N N 412 
+TYR CB   C N N 413 
+TYR CG   C Y N 414 
+TYR CD1  C Y N 415 
+TYR CD2  C Y N 416 
+TYR CE1  C Y N 417 
+TYR CE2  C Y N 418 
+TYR CZ   C Y N 419 
+TYR OH   O N N 420 
+TYR OXT  O N N 421 
+TYR H    H N N 422 
+TYR H2   H N N 423 
+TYR HA   H N N 424 
+TYR HB2  H N N 425 
+TYR HB3  H N N 426 
+TYR HD1  H N N 427 
+TYR HD2  H N N 428 
+TYR HE1  H N N 429 
+TYR HE2  H N N 430 
+TYR HH   H N N 431 
+TYR HXT  H N N 432 
+VAL N    N N N 433 
+VAL CA   C N S 434 
+VAL C    C N N 435 
+VAL O    O N N 436 
+VAL CB   C N N 437 
+VAL CG1  C N N 438 
+VAL CG2  C N N 439 
+VAL OXT  O N N 440 
+VAL H    H N N 441 
+VAL H2   H N N 442 
+VAL HA   H N N 443 
+VAL HB   H N N 444 
+VAL HG11 H N N 445 
+VAL HG12 H N N 446 
+VAL HG13 H N N 447 
+VAL HG21 H N N 448 
+VAL HG22 H N N 449 
+VAL HG23 H N N 450 
+VAL HXT  H N N 451 
+# 
+loop_
+_chem_comp_bond.comp_id 
+_chem_comp_bond.atom_id_1 
+_chem_comp_bond.atom_id_2 
+_chem_comp_bond.value_order 
+_chem_comp_bond.pdbx_aromatic_flag 
+_chem_comp_bond.pdbx_stereo_config 
+_chem_comp_bond.pdbx_ordinal 
+ALA N   CA   sing N N 1   
+ALA N   H    sing N N 2   
+ALA N   H2   sing N N 3   
+ALA CA  C    sing N N 4   
+ALA CA  CB   sing N N 5   
+ALA CA  HA   sing N N 6   
+ALA C   O    doub N N 7   
+ALA C   OXT  sing N N 8   
+ALA CB  HB1  sing N N 9   
+ALA CB  HB2  sing N N 10  
+ALA CB  HB3  sing N N 11  
+ALA OXT HXT  sing N N 12  
+ARG N   CA   sing N N 13  
+ARG N   H    sing N N 14  
+ARG N   H2   sing N N 15  
+ARG CA  C    sing N N 16  
+ARG CA  CB   sing N N 17  
+ARG CA  HA   sing N N 18  
+ARG C   O    doub N N 19  
+ARG C   OXT  sing N N 20  
+ARG CB  CG   sing N N 21  
+ARG CB  HB2  sing N N 22  
+ARG CB  HB3  sing N N 23  
+ARG CG  CD   sing N N 24  
+ARG CG  HG2  sing N N 25  
+ARG CG  HG3  sing N N 26  
+ARG CD  NE   sing N N 27  
+ARG CD  HD2  sing N N 28  
+ARG CD  HD3  sing N N 29  
+ARG NE  CZ   sing N N 30  
+ARG NE  HE   sing N N 31  
+ARG CZ  NH1  sing N N 32  
+ARG CZ  NH2  doub N N 33  
+ARG NH1 HH11 sing N N 34  
+ARG NH1 HH12 sing N N 35  
+ARG NH2 HH21 sing N N 36  
+ARG NH2 HH22 sing N N 37  
+ARG OXT HXT  sing N N 38  
+ASN N   CA   sing N N 39  
+ASN N   H    sing N N 40  
+ASN N   H2   sing N N 41  
+ASN CA  C    sing N N 42  
+ASN CA  CB   sing N N 43  
+ASN CA  HA   sing N N 44  
+ASN C   O    doub N N 45  
+ASN C   OXT  sing N N 46  
+ASN CB  CG   sing N N 47  
+ASN CB  HB2  sing N N 48  
+ASN CB  HB3  sing N N 49  
+ASN CG  OD1  doub N N 50  
+ASN CG  ND2  sing N N 51  
+ASN ND2 HD21 sing N N 52  
+ASN ND2 HD22 sing N N 53  
+ASN OXT HXT  sing N N 54  
+ASP N   CA   sing N N 55  
+ASP N   H    sing N N 56  
+ASP N   H2   sing N N 57  
+ASP CA  C    sing N N 58  
+ASP CA  CB   sing N N 59  
+ASP CA  HA   sing N N 60  
+ASP C   O    doub N N 61  
+ASP C   OXT  sing N N 62  
+ASP CB  CG   sing N N 63  
+ASP CB  HB2  sing N N 64  
+ASP CB  HB3  sing N N 65  
+ASP CG  OD1  doub N N 66  
+ASP CG  OD2  sing N N 67  
+ASP OD2 HD2  sing N N 68  
+ASP OXT HXT  sing N N 69  
+CYS N   CA   sing N N 70  
+CYS N   H    sing N N 71  
+CYS N   H2   sing N N 72  
+CYS CA  C    sing N N 73  
+CYS CA  CB   sing N N 74  
+CYS CA  HA   sing N N 75  
+CYS C   O    doub N N 76  
+CYS C   OXT  sing N N 77  
+CYS CB  SG   sing N N 78  
+CYS CB  HB2  sing N N 79  
+CYS CB  HB3  sing N N 80  
+CYS SG  HG   sing N N 81  
+CYS OXT HXT  sing N N 82  
+GLN N   CA   sing N N 83  
+GLN N   H    sing N N 84  
+GLN N   H2   sing N N 85  
+GLN CA  C    sing N N 86  
+GLN CA  CB   sing N N 87  
+GLN CA  HA   sing N N 88  
+GLN C   O    doub N N 89  
+GLN C   OXT  sing N N 90  
+GLN CB  CG   sing N N 91  
+GLN CB  HB2  sing N N 92  
+GLN CB  HB3  sing N N 93  
+GLN CG  CD   sing N N 94  
+GLN CG  HG2  sing N N 95  
+GLN CG  HG3  sing N N 96  
+GLN CD  OE1  doub N N 97  
+GLN CD  NE2  sing N N 98  
+GLN NE2 HE21 sing N N 99  
+GLN NE2 HE22 sing N N 100 
+GLN OXT HXT  sing N N 101 
+GLU N   CA   sing N N 102 
+GLU N   H    sing N N 103 
+GLU N   H2   sing N N 104 
+GLU CA  C    sing N N 105 
+GLU CA  CB   sing N N 106 
+GLU CA  HA   sing N N 107 
+GLU C   O    doub N N 108 
+GLU C   OXT  sing N N 109 
+GLU CB  CG   sing N N 110 
+GLU CB  HB2  sing N N 111 
+GLU CB  HB3  sing N N 112 
+GLU CG  CD   sing N N 113 
+GLU CG  HG2  sing N N 114 
+GLU CG  HG3  sing N N 115 
+GLU CD  OE1  doub N N 116 
+GLU CD  OE2  sing N N 117 
+GLU OE2 HE2  sing N N 118 
+GLU OXT HXT  sing N N 119 
+GLY N   CA   sing N N 120 
+GLY N   H    sing N N 121 
+GLY N   H2   sing N N 122 
+GLY CA  C    sing N N 123 
+GLY CA  HA2  sing N N 124 
+GLY CA  HA3  sing N N 125 
+GLY C   O    doub N N 126 
+GLY C   OXT  sing N N 127 
+GLY OXT HXT  sing N N 128 
+HIS N   CA   sing N N 129 
+HIS N   H    sing N N 130 
+HIS N   H2   sing N N 131 
+HIS CA  C    sing N N 132 
+HIS CA  CB   sing N N 133 
+HIS CA  HA   sing N N 134 
+HIS C   O    doub N N 135 
+HIS C   OXT  sing N N 136 
+HIS CB  CG   sing N N 137 
+HIS CB  HB2  sing N N 138 
+HIS CB  HB3  sing N N 139 
+HIS CG  ND1  sing Y N 140 
+HIS CG  CD2  doub Y N 141 
+HIS ND1 CE1  doub Y N 142 
+HIS ND1 HD1  sing N N 143 
+HIS CD2 NE2  sing Y N 144 
+HIS CD2 HD2  sing N N 145 
+HIS CE1 NE2  sing Y N 146 
+HIS CE1 HE1  sing N N 147 
+HIS NE2 HE2  sing N N 148 
+HIS OXT HXT  sing N N 149 
+HOH O   H1   sing N N 150 
+HOH O   H2   sing N N 151 
+ILE N   CA   sing N N 152 
+ILE N   H    sing N N 153 
+ILE N   H2   sing N N 154 
+ILE CA  C    sing N N 155 
+ILE CA  CB   sing N N 156 
+ILE CA  HA   sing N N 157 
+ILE C   O    doub N N 158 
+ILE C   OXT  sing N N 159 
+ILE CB  CG1  sing N N 160 
+ILE CB  CG2  sing N N 161 
+ILE CB  HB   sing N N 162 
+ILE CG1 CD1  sing N N 163 
+ILE CG1 HG12 sing N N 164 
+ILE CG1 HG13 sing N N 165 
+ILE CG2 HG21 sing N N 166 
+ILE CG2 HG22 sing N N 167 
+ILE CG2 HG23 sing N N 168 
+ILE CD1 HD11 sing N N 169 
+ILE CD1 HD12 sing N N 170 
+ILE CD1 HD13 sing N N 171 
+ILE OXT HXT  sing N N 172 
+LEU N   CA   sing N N 173 
+LEU N   H    sing N N 174 
+LEU N   H2   sing N N 175 
+LEU CA  C    sing N N 176 
+LEU CA  CB   sing N N 177 
+LEU CA  HA   sing N N 178 
+LEU C   O    doub N N 179 
+LEU C   OXT  sing N N 180 
+LEU CB  CG   sing N N 181 
+LEU CB  HB2  sing N N 182 
+LEU CB  HB3  sing N N 183 
+LEU CG  CD1  sing N N 184 
+LEU CG  CD2  sing N N 185 
+LEU CG  HG   sing N N 186 
+LEU CD1 HD11 sing N N 187 
+LEU CD1 HD12 sing N N 188 
+LEU CD1 HD13 sing N N 189 
+LEU CD2 HD21 sing N N 190 
+LEU CD2 HD22 sing N N 191 
+LEU CD2 HD23 sing N N 192 
+LEU OXT HXT  sing N N 193 
+LYS N   CA   sing N N 194 
+LYS N   H    sing N N 195 
+LYS N   H2   sing N N 196 
+LYS CA  C    sing N N 197 
+LYS CA  CB   sing N N 198 
+LYS CA  HA   sing N N 199 
+LYS C   O    doub N N 200 
+LYS C   OXT  sing N N 201 
+LYS CB  CG   sing N N 202 
+LYS CB  HB2  sing N N 203 
+LYS CB  HB3  sing N N 204 
+LYS CG  CD   sing N N 205 
+LYS CG  HG2  sing N N 206 
+LYS CG  HG3  sing N N 207 
+LYS CD  CE   sing N N 208 
+LYS CD  HD2  sing N N 209 
+LYS CD  HD3  sing N N 210 
+LYS CE  NZ   sing N N 211 
+LYS CE  HE2  sing N N 212 
+LYS CE  HE3  sing N N 213 
+LYS NZ  HZ1  sing N N 214 
+LYS NZ  HZ2  sing N N 215 
+LYS NZ  HZ3  sing N N 216 
+LYS OXT HXT  sing N N 217 
+MET N   CA   sing N N 218 
+MET N   H    sing N N 219 
+MET N   H2   sing N N 220 
+MET CA  C    sing N N 221 
+MET CA  CB   sing N N 222 
+MET CA  HA   sing N N 223 
+MET C   O    doub N N 224 
+MET C   OXT  sing N N 225 
+MET CB  CG   sing N N 226 
+MET CB  HB2  sing N N 227 
+MET CB  HB3  sing N N 228 
+MET CG  SD   sing N N 229 
+MET CG  HG2  sing N N 230 
+MET CG  HG3  sing N N 231 
+MET SD  CE   sing N N 232 
+MET CE  HE1  sing N N 233 
+MET CE  HE2  sing N N 234 
+MET CE  HE3  sing N N 235 
+MET OXT HXT  sing N N 236 
+PHE N   CA   sing N N 237 
+PHE N   H    sing N N 238 
+PHE N   H2   sing N N 239 
+PHE CA  C    sing N N 240 
+PHE CA  CB   sing N N 241 
+PHE CA  HA   sing N N 242 
+PHE C   O    doub N N 243 
+PHE C   OXT  sing N N 244 
+PHE CB  CG   sing N N 245 
+PHE CB  HB2  sing N N 246 
+PHE CB  HB3  sing N N 247 
+PHE CG  CD1  doub Y N 248 
+PHE CG  CD2  sing Y N 249 
+PHE CD1 CE1  sing Y N 250 
+PHE CD1 HD1  sing N N 251 
+PHE CD2 CE2  doub Y N 252 
+PHE CD2 HD2  sing N N 253 
+PHE CE1 CZ   doub Y N 254 
+PHE CE1 HE1  sing N N 255 
+PHE CE2 CZ   sing Y N 256 
+PHE CE2 HE2  sing N N 257 
+PHE CZ  HZ   sing N N 258 
+PHE OXT HXT  sing N N 259 
+PRO N   CA   sing N N 260 
+PRO N   CD   sing N N 261 
+PRO N   H    sing N N 262 
+PRO CA  C    sing N N 263 
+PRO CA  CB   sing N N 264 
+PRO CA  HA   sing N N 265 
+PRO C   O    doub N N 266 
+PRO C   OXT  sing N N 267 
+PRO CB  CG   sing N N 268 
+PRO CB  HB2  sing N N 269 
+PRO CB  HB3  sing N N 270 
+PRO CG  CD   sing N N 271 
+PRO CG  HG2  sing N N 272 
+PRO CG  HG3  sing N N 273 
+PRO CD  HD2  sing N N 274 
+PRO CD  HD3  sing N N 275 
+PRO OXT HXT  sing N N 276 
+SER N   CA   sing N N 277 
+SER N   H    sing N N 278 
+SER N   H2   sing N N 279 
+SER CA  C    sing N N 280 
+SER CA  CB   sing N N 281 
+SER CA  HA   sing N N 282 
+SER C   O    doub N N 283 
+SER C   OXT  sing N N 284 
+SER CB  OG   sing N N 285 
+SER CB  HB2  sing N N 286 
+SER CB  HB3  sing N N 287 
+SER OG  HG   sing N N 288 
+SER OXT HXT  sing N N 289 
+STU O4  C25  sing N N 290 
+STU O4  C21  sing N N 291 
+STU C25 C24  sing N N 292 
+STU C25 N3   sing N N 293 
+STU C25 H25  sing N N 294 
+STU C24 C23  sing N N 295 
+STU C24 H241 sing N N 296 
+STU C24 H242 sing N N 297 
+STU C23 C22  sing N N 298 
+STU C23 N4   sing N N 299 
+STU C23 H23  sing N N 300 
+STU C22 C21  sing N N 301 
+STU C22 O6   sing N N 302 
+STU C22 H22  sing N N 303 
+STU C21 C26  sing N N 304 
+STU C21 N2   sing N N 305 
+STU C26 H261 sing N N 306 
+STU C26 H262 sing N N 307 
+STU C26 H263 sing N N 308 
+STU N2  C18  sing Y N 309 
+STU N2  C17  sing Y N 310 
+STU C18 C19  doub Y N 311 
+STU C18 C11  sing Y N 312 
+STU C19 C6   sing Y N 313 
+STU C19 N3   sing Y N 314 
+STU C6  C7   doub Y N 315 
+STU C6  C5   sing Y N 316 
+STU C7  C10  sing Y N 317 
+STU C7  C8   sing N N 318 
+STU C10 C11  doub Y N 319 
+STU C10 C9   sing N N 320 
+STU C11 C12  sing Y N 321 
+STU C12 C17  doub Y N 322 
+STU C12 C13  sing Y N 323 
+STU C17 C16  sing Y N 324 
+STU C16 C15  doub Y N 325 
+STU C16 H16  sing N N 326 
+STU C15 C14  sing Y N 327 
+STU C15 H15  sing N N 328 
+STU C14 C13  doub Y N 329 
+STU C14 H14  sing N N 330 
+STU C13 H13  sing N N 331 
+STU C9  N1   sing N N 332 
+STU C9  H91  sing N N 333 
+STU C9  H92  sing N N 334 
+STU N1  C8   sing N N 335 
+STU N1  HN1  sing N N 336 
+STU C8  O5   doub N N 337 
+STU C5  C20  doub Y N 338 
+STU C5  C4   sing Y N 339 
+STU C20 C1   sing Y N 340 
+STU C20 N3   sing Y N 341 
+STU C1  C2   doub Y N 342 
+STU C1  H1   sing N N 343 
+STU C2  C3   sing Y N 344 
+STU C2  H2   sing N N 345 
+STU C3  C4   doub Y N 346 
+STU C3  H3   sing N N 347 
+STU C4  H4   sing N N 348 
+STU O6  C27  sing N N 349 
+STU C27 H271 sing N N 350 
+STU C27 H272 sing N N 351 
+STU C27 H273 sing N N 352 
+STU N4  C28  sing N N 353 
+STU N4  HN4  sing N N 354 
+STU C28 H281 sing N N 355 
+STU C28 H282 sing N N 356 
+STU C28 H283 sing N N 357 
+THR N   CA   sing N N 358 
+THR N   H    sing N N 359 
+THR N   H2   sing N N 360 
+THR CA  C    sing N N 361 
+THR CA  CB   sing N N 362 
+THR CA  HA   sing N N 363 
+THR C   O    doub N N 364 
+THR C   OXT  sing N N 365 
+THR CB  OG1  sing N N 366 
+THR CB  CG2  sing N N 367 
+THR CB  HB   sing N N 368 
+THR OG1 HG1  sing N N 369 
+THR CG2 HG21 sing N N 370 
+THR CG2 HG22 sing N N 371 
+THR CG2 HG23 sing N N 372 
+THR OXT HXT  sing N N 373 
+TRP N   CA   sing N N 374 
+TRP N   H    sing N N 375 
+TRP N   H2   sing N N 376 
+TRP CA  C    sing N N 377 
+TRP CA  CB   sing N N 378 
+TRP CA  HA   sing N N 379 
+TRP C   O    doub N N 380 
+TRP C   OXT  sing N N 381 
+TRP CB  CG   sing N N 382 
+TRP CB  HB2  sing N N 383 
+TRP CB  HB3  sing N N 384 
+TRP CG  CD1  doub Y N 385 
+TRP CG  CD2  sing Y N 386 
+TRP CD1 NE1  sing Y N 387 
+TRP CD1 HD1  sing N N 388 
+TRP CD2 CE2  doub Y N 389 
+TRP CD2 CE3  sing Y N 390 
+TRP NE1 CE2  sing Y N 391 
+TRP NE1 HE1  sing N N 392 
+TRP CE2 CZ2  sing Y N 393 
+TRP CE3 CZ3  doub Y N 394 
+TRP CE3 HE3  sing N N 395 
+TRP CZ2 CH2  doub Y N 396 
+TRP CZ2 HZ2  sing N N 397 
+TRP CZ3 CH2  sing Y N 398 
+TRP CZ3 HZ3  sing N N 399 
+TRP CH2 HH2  sing N N 400 
+TRP OXT HXT  sing N N 401 
+TYR N   CA   sing N N 402 
+TYR N   H    sing N N 403 
+TYR N   H2   sing N N 404 
+TYR CA  C    sing N N 405 
+TYR CA  CB   sing N N 406 
+TYR CA  HA   sing N N 407 
+TYR C   O    doub N N 408 
+TYR C   OXT  sing N N 409 
+TYR CB  CG   sing N N 410 
+TYR CB  HB2  sing N N 411 
+TYR CB  HB3  sing N N 412 
+TYR CG  CD1  doub Y N 413 
+TYR CG  CD2  sing Y N 414 
+TYR CD1 CE1  sing Y N 415 
+TYR CD1 HD1  sing N N 416 
+TYR CD2 CE2  doub Y N 417 
+TYR CD2 HD2  sing N N 418 
+TYR CE1 CZ   doub Y N 419 
+TYR CE1 HE1  sing N N 420 
+TYR CE2 CZ   sing Y N 421 
+TYR CE2 HE2  sing N N 422 
+TYR CZ  OH   sing N N 423 
+TYR OH  HH   sing N N 424 
+TYR OXT HXT  sing N N 425 
+VAL N   CA   sing N N 426 
+VAL N   H    sing N N 427 
+VAL N   H2   sing N N 428 
+VAL CA  C    sing N N 429 
+VAL CA  CB   sing N N 430 
+VAL CA  HA   sing N N 431 
+VAL C   O    doub N N 432 
+VAL C   OXT  sing N N 433 
+VAL CB  CG1  sing N N 434 
+VAL CB  CG2  sing N N 435 
+VAL CB  HB   sing N N 436 
+VAL CG1 HG11 sing N N 437 
+VAL CG1 HG12 sing N N 438 
+VAL CG1 HG13 sing N N 439 
+VAL CG2 HG21 sing N N 440 
+VAL CG2 HG22 sing N N 441 
+VAL CG2 HG23 sing N N 442 
+VAL OXT HXT  sing N N 443 
+# 
+_pdbx_initial_refinement_model.id               1 
+_pdbx_initial_refinement_model.entity_id_list   ? 
+_pdbx_initial_refinement_model.type             'experimental model' 
+_pdbx_initial_refinement_model.source_name      PDB 
+_pdbx_initial_refinement_model.accession_code   1HCK 
+_pdbx_initial_refinement_model.details          'PDB ENTRY 1HCK' 
+# 
+_atom_sites.entry_id                    1AQ1 
+_atom_sites.fract_transf_matrix[1][1]   0.018692 
+_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]   0.014184 
+_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]   0.013587 
+_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   . MET A 1 1   ? -14.259 32.186 -3.871  1.00 52.13  ? 1   MET A N   1 
+ATOM   2    C CA  . MET A 1 1   ? -13.528 30.893 -3.696  1.00 52.86  ? 1   MET A CA  1 
+ATOM   3    C C   . MET A 1 1   ? -13.109 30.319 -5.039  1.00 52.49  ? 1   MET A C   1 
+ATOM   4    O O   . MET A 1 1   ? -12.211 29.492 -5.150  1.00 52.94  ? 1   MET A O   1 
+ATOM   5    C CB  . MET A 1 1   ? -14.367 29.880 -2.929  1.00 53.54  ? 1   MET A CB  1 
+ATOM   6    C CG  . MET A 1 1   ? -13.606 29.144 -1.846  1.00 54.65  ? 1   MET A CG  1 
+ATOM   7    S SD  . MET A 1 1   ? -12.194 30.046 -1.171  1.00 55.55  ? 1   MET A SD  1 
+ATOM   8    C CE  . MET A 1 1   ? -10.861 29.321 -2.125  1.00 55.87  ? 1   MET A CE  1 
+ATOM   9    N N   . GLU A 1 2   ? -13.712 30.847 -6.107  1.00 51.82  ? 2   GLU A N   1 
+ATOM   10   C CA  . GLU A 1 2   ? -13.344 30.453 -7.466  1.00 50.80  ? 2   GLU A CA  1 
+ATOM   11   C C   . GLU A 1 2   ? -12.229 31.389 -7.938  1.00 48.92  ? 2   GLU A C   1 
+ATOM   12   O O   . GLU A 1 2   ? -11.670 31.338 -9.024  1.00 48.68  ? 2   GLU A O   1 
+ATOM   13   C CB  . GLU A 1 2   ? -14.547 30.473 -8.394  1.00 52.66  ? 2   GLU A CB  1 
+ATOM   14   C CG  . GLU A 1 2   ? -15.071 31.840 -8.769  1.00 53.63  ? 2   GLU A CG  1 
+ATOM   15   C CD  . GLU A 1 2   ? -15.913 32.508 -7.706  1.00 53.51  ? 2   GLU A CD  1 
+ATOM   16   O OE1 . GLU A 1 2   ? -16.529 31.837 -6.853  1.00 55.41  ? 2   GLU A OE1 1 
+ATOM   17   O OE2 . GLU A 1 2   ? -15.952 33.763 -7.747  1.00 55.35  ? 2   GLU A OE2 1 
+ATOM   18   N N   . ASN A 1 3   ? -11.875 32.313 -7.058  1.00 46.93  ? 3   ASN A N   1 
+ATOM   19   C CA  . ASN A 1 3   ? -10.825 33.284 -7.181  1.00 45.06  ? 3   ASN A CA  1 
+ATOM   20   C C   . ASN A 1 3   ? -9.476  32.708 -6.759  1.00 42.90  ? 3   ASN A C   1 
+ATOM   21   O O   . ASN A 1 3   ? -8.447  33.332 -7.016  1.00 43.92  ? 3   ASN A O   1 
+ATOM   22   C CB  . ASN A 1 3   ? -11.124 34.477 -6.258  1.00 44.61  ? 3   ASN A CB  1 
+ATOM   23   C CG  . ASN A 1 3   ? -12.376 35.229 -6.651  1.00 43.22  ? 3   ASN A CG  1 
+ATOM   24   O OD1 . ASN A 1 3   ? -12.346 35.983 -7.618  1.00 42.92  ? 3   ASN A OD1 1 
+ATOM   25   N ND2 . ASN A 1 3   ? -13.474 35.033 -5.918  1.00 44.18  ? 3   ASN A ND2 1 
+ATOM   26   N N   . PHE A 1 4   ? -9.466  31.582 -6.052  1.00 41.15  ? 4   PHE A N   1 
+ATOM   27   C CA  . PHE A 1 4   ? -8.213  31.017 -5.570  1.00 39.42  ? 4   PHE A CA  1 
+ATOM   28   C C   . PHE A 1 4   ? -7.909  29.669 -6.207  1.00 40.03  ? 4   PHE A C   1 
+ATOM   29   O O   . PHE A 1 4   ? -8.791  28.853 -6.449  1.00 39.83  ? 4   PHE A O   1 
+ATOM   30   C CB  . PHE A 1 4   ? -8.200  30.873 -4.044  1.00 36.80  ? 4   PHE A CB  1 
+ATOM   31   C CG  . PHE A 1 4   ? -8.317  32.184 -3.314  1.00 35.20  ? 4   PHE A CG  1 
+ATOM   32   C CD1 . PHE A 1 4   ? -7.191  32.916 -2.987  1.00 33.98  ? 4   PHE A CD1 1 
+ATOM   33   C CD2 . PHE A 1 4   ? -9.564  32.680 -2.971  1.00 34.08  ? 4   PHE A CD2 1 
+ATOM   34   C CE1 . PHE A 1 4   ? -7.306  34.126 -2.330  1.00 33.53  ? 4   PHE A CE1 1 
+ATOM   35   C CE2 . PHE A 1 4   ? -9.680  33.880 -2.307  1.00 34.41  ? 4   PHE A CE2 1 
+ATOM   36   C CZ  . PHE A 1 4   ? -8.550  34.608 -1.979  1.00 34.27  ? 4   PHE A CZ  1 
+ATOM   37   N N   . GLN A 1 5   ? -6.627  29.463 -6.460  1.00 42.20  ? 5   GLN A N   1 
+ATOM   38   C CA  . GLN A 1 5   ? -6.120  28.219 -7.018  1.00 44.97  ? 5   GLN A CA  1 
+ATOM   39   C C   . GLN A 1 5   ? -5.241  27.537 -5.969  1.00 42.96  ? 5   GLN A C   1 
+ATOM   40   O O   . GLN A 1 5   ? -4.192  28.070 -5.615  1.00 40.98  ? 5   GLN A O   1 
+ATOM   41   C CB  . GLN A 1 5   ? -5.319  28.515 -8.277  1.00 50.88  ? 5   GLN A CB  1 
+ATOM   42   C CG  . GLN A 1 5   ? -4.834  27.301 -9.047  1.00 58.09  ? 5   GLN A CG  1 
+ATOM   43   C CD  . GLN A 1 5   ? -4.106  27.728 -10.312 1.00 61.15  ? 5   GLN A CD  1 
+ATOM   44   O OE1 . GLN A 1 5   ? -2.883  27.614 -10.396 1.00 64.69  ? 5   GLN A OE1 1 
+ATOM   45   N NE2 . GLN A 1 5   ? -4.842  28.229 -11.298 1.00 63.72  ? 5   GLN A NE2 1 
+ATOM   46   N N   . LYS A 1 6   ? -5.685  26.402 -5.456  1.00 42.26  ? 6   LYS A N   1 
+ATOM   47   C CA  . LYS A 1 6   ? -4.937  25.668 -4.443  1.00 42.73  ? 6   LYS A CA  1 
+ATOM   48   C C   . LYS A 1 6   ? -3.641  25.109 -5.026  1.00 39.49  ? 6   LYS A C   1 
+ATOM   49   O O   . LYS A 1 6   ? -3.696  24.315 -5.964  1.00 39.15  ? 6   LYS A O   1 
+ATOM   50   C CB  . LYS A 1 6   ? -5.783  24.540 -3.855  1.00 47.01  ? 6   LYS A CB  1 
+ATOM   51   C CG  . LYS A 1 6   ? -6.696  24.992 -2.724  1.00 51.54  ? 6   LYS A CG  1 
+ATOM   52   C CD  . LYS A 1 6   ? -7.415  23.813 -2.083  1.00 55.91  ? 6   LYS A CD  1 
+ATOM   53   C CE  . LYS A 1 6   ? -8.909  23.868 -2.372  1.00 58.17  ? 6   LYS A CE  1 
+ATOM   54   N NZ  . LYS A 1 6   ? -9.287  23.011 -3.534  1.00 59.17  ? 6   LYS A NZ  1 
+ATOM   55   N N   . VAL A 1 7   ? -2.510  25.552 -4.499  1.00 35.88  ? 7   VAL A N   1 
+ATOM   56   C CA  . VAL A 1 7   ? -1.206  25.125 -4.984  1.00 33.82  ? 7   VAL A CA  1 
+ATOM   57   C C   . VAL A 1 7   ? -0.758  23.844 -4.294  1.00 33.65  ? 7   VAL A C   1 
+ATOM   58   O O   . VAL A 1 7   ? -0.248  22.943 -4.963  1.00 33.52  ? 7   VAL A O   1 
+ATOM   59   C CB  . VAL A 1 7   ? -0.136  26.217 -4.785  1.00 32.49  ? 7   VAL A CB  1 
+ATOM   60   C CG1 . VAL A 1 7   ? 1.253   25.690 -5.130  1.00 31.87  ? 7   VAL A CG1 1 
+ATOM   61   C CG2 . VAL A 1 7   ? -0.468  27.417 -5.666  1.00 32.51  ? 7   VAL A CG2 1 
+ATOM   62   N N   . GLU A 1 8   ? -0.909  23.789 -2.976  1.00 34.07  ? 8   GLU A N   1 
+ATOM   63   C CA  . GLU A 1 8   ? -0.551  22.589 -2.233  1.00 34.76  ? 8   GLU A CA  1 
+ATOM   64   C C   . GLU A 1 8   ? -1.014  22.632 -0.781  1.00 31.62  ? 8   GLU A C   1 
+ATOM   65   O O   . GLU A 1 8   ? -1.115  23.702 -0.187  1.00 29.69  ? 8   GLU A O   1 
+ATOM   66   C CB  . GLU A 1 8   ? 0.949   22.319 -2.267  1.00 39.38  ? 8   GLU A CB  1 
+ATOM   67   C CG  . GLU A 1 8   ? 1.820   23.395 -1.644  1.00 45.60  ? 8   GLU A CG  1 
+ATOM   68   C CD  . GLU A 1 8   ? 3.235   22.891 -1.426  1.00 47.76  ? 8   GLU A CD  1 
+ATOM   69   O OE1 . GLU A 1 8   ? 3.353   21.767 -0.888  1.00 50.31  ? 8   GLU A OE1 1 
+ATOM   70   O OE2 . GLU A 1 8   ? 4.197   23.594 -1.785  1.00 49.52  ? 8   GLU A OE2 1 
+ATOM   71   N N   . LYS A 1 9   ? -1.269  21.443 -0.249  1.00 29.14  ? 9   LYS A N   1 
+ATOM   72   C CA  . LYS A 1 9   ? -1.636  21.296 1.153   1.00 28.99  ? 9   LYS A CA  1 
+ATOM   73   C C   . LYS A 1 9   ? -0.397  21.479 2.031   1.00 27.23  ? 9   LYS A C   1 
+ATOM   74   O O   . LYS A 1 9   ? 0.559   20.699 1.917   1.00 27.05  ? 9   LYS A O   1 
+ATOM   75   C CB  . LYS A 1 9   ? -2.237  19.917 1.429   1.00 29.66  ? 9   LYS A CB  1 
+ATOM   76   C CG  . LYS A 1 9   ? -2.978  19.876 2.748   1.00 31.55  ? 9   LYS A CG  1 
+ATOM   77   C CD  . LYS A 1 9   ? -3.168  18.471 3.294   1.00 34.08  ? 9   LYS A CD  1 
+ATOM   78   C CE  . LYS A 1 9   ? -3.978  17.608 2.354   1.00 35.12  ? 9   LYS A CE  1 
+ATOM   79   N NZ  . LYS A 1 9   ? -5.445  17.679 2.581   1.00 36.41  ? 9   LYS A NZ  1 
+ATOM   80   N N   . ILE A 1 10  ? -0.409  22.493 2.894   1.00 25.65  ? 10  ILE A N   1 
+ATOM   81   C CA  . ILE A 1 10  ? 0.783   22.745 3.696   1.00 24.71  ? 10  ILE A CA  1 
+ATOM   82   C C   . ILE A 1 10  ? 0.587   22.399 5.164   1.00 25.17  ? 10  ILE A C   1 
+ATOM   83   O O   . ILE A 1 10  ? 1.589   22.352 5.884   1.00 24.16  ? 10  ILE A O   1 
+ATOM   84   C CB  . ILE A 1 10  ? 1.300   24.195 3.577   1.00 23.87  ? 10  ILE A CB  1 
+ATOM   85   C CG1 . ILE A 1 10  ? 0.255   25.188 4.053   1.00 22.01  ? 10  ILE A CG1 1 
+ATOM   86   C CG2 . ILE A 1 10  ? 1.782   24.437 2.155   1.00 24.05  ? 10  ILE A CG2 1 
+ATOM   87   C CD1 . ILE A 1 10  ? 0.559   26.654 3.873   1.00 21.76  ? 10  ILE A CD1 1 
+ATOM   88   N N   . GLY A 1 11  ? -0.641  22.114 5.588   1.00 26.86  ? 11  GLY A N   1 
+ATOM   89   C CA  . GLY A 1 11  ? -0.830  21.757 6.994   1.00 29.93  ? 11  GLY A CA  1 
+ATOM   90   C C   . GLY A 1 11  ? -2.258  21.423 7.369   1.00 33.03  ? 11  GLY A C   1 
+ATOM   91   O O   . GLY A 1 11  ? -3.231  21.728 6.684   1.00 30.46  ? 11  GLY A O   1 
+ATOM   92   N N   . GLU A 1 12  ? -2.381  20.746 8.506   1.00 38.23  ? 12  GLU A N   1 
+ATOM   93   C CA  . GLU A 1 12  ? -3.686  20.374 9.042   1.00 44.39  ? 12  GLU A CA  1 
+ATOM   94   C C   . GLU A 1 12  ? -3.811  21.095 10.386  1.00 42.67  ? 12  GLU A C   1 
+ATOM   95   O O   . GLU A 1 12  ? -3.172  20.798 11.388  1.00 40.77  ? 12  GLU A O   1 
+ATOM   96   C CB  . GLU A 1 12  ? -3.890  18.879 9.211   1.00 52.91  ? 12  GLU A CB  1 
+ATOM   97   C CG  . GLU A 1 12  ? -3.747  18.091 7.913   1.00 62.47  ? 12  GLU A CG  1 
+ATOM   98   C CD  . GLU A 1 12  ? -2.941  16.823 8.122   1.00 66.21  ? 12  GLU A CD  1 
+ATOM   99   O OE1 . GLU A 1 12  ? -3.317  16.043 9.022   1.00 69.76  ? 12  GLU A OE1 1 
+ATOM   100  O OE2 . GLU A 1 12  ? -1.947  16.627 7.399   1.00 70.26  ? 12  GLU A OE2 1 
+ATOM   101  N N   . GLY A 1 13  ? -4.595  22.167 10.319  1.00 41.78  ? 13  GLY A N   1 
+ATOM   102  C CA  . GLY A 1 13  ? -4.796  23.004 11.483  1.00 41.87  ? 13  GLY A CA  1 
+ATOM   103  C C   . GLY A 1 13  ? -5.808  22.380 12.426  1.00 42.48  ? 13  GLY A C   1 
+ATOM   104  O O   . GLY A 1 13  ? -6.539  21.419 12.189  1.00 42.76  ? 13  GLY A O   1 
+ATOM   105  N N   . THR A 1 14  ? -5.916  23.039 13.571  1.00 43.68  ? 14  THR A N   1 
+ATOM   106  C CA  . THR A 1 14  ? -6.883  22.659 14.597  1.00 44.46  ? 14  THR A CA  1 
+ATOM   107  C C   . THR A 1 14  ? -8.303  22.652 14.049  1.00 44.07  ? 14  THR A C   1 
+ATOM   108  O O   . THR A 1 14  ? -9.101  21.766 14.382  1.00 44.38  ? 14  THR A O   1 
+ATOM   109  C CB  . THR A 1 14  ? -6.732  23.643 15.775  1.00 45.33  ? 14  THR A CB  1 
+ATOM   110  O OG1 . THR A 1 14  ? -5.335  23.879 16.040  1.00 45.57  ? 14  THR A OG1 1 
+ATOM   111  C CG2 . THR A 1 14  ? -7.424  23.110 17.017  1.00 45.73  ? 14  THR A CG2 1 
+ATOM   112  N N   . TYR A 1 15  ? -8.669  23.579 13.166  1.00 42.62  ? 15  TYR A N   1 
+ATOM   113  C CA  . TYR A 1 15  ? -9.966  23.701 12.558  1.00 41.38  ? 15  TYR A CA  1 
+ATOM   114  C C   . TYR A 1 15  ? -10.228 23.240 11.135  1.00 38.27  ? 15  TYR A C   1 
+ATOM   115  O O   . TYR A 1 15  ? -11.405 22.970 10.832  1.00 39.06  ? 15  TYR A O   1 
+ATOM   116  C CB  . TYR A 1 15  ? -10.330 25.218 12.498  1.00 44.18  ? 15  TYR A CB  1 
+ATOM   117  C CG  . TYR A 1 15  ? -10.457 25.630 13.952  1.00 46.03  ? 15  TYR A CG  1 
+ATOM   118  C CD1 . TYR A 1 15  ? -11.638 25.379 14.626  1.00 47.40  ? 15  TYR A CD1 1 
+ATOM   119  C CD2 . TYR A 1 15  ? -9.382  26.178 14.625  1.00 47.44  ? 15  TYR A CD2 1 
+ATOM   120  C CE1 . TYR A 1 15  ? -11.760 25.702 15.963  1.00 48.52  ? 15  TYR A CE1 1 
+ATOM   121  C CE2 . TYR A 1 15  ? -9.493  26.504 15.964  1.00 48.35  ? 15  TYR A CE2 1 
+ATOM   122  C CZ  . TYR A 1 15  ? -10.685 26.269 16.612  1.00 48.70  ? 15  TYR A CZ  1 
+ATOM   123  O OH  . TYR A 1 15  ? -10.799 26.606 17.943  1.00 50.08  ? 15  TYR A OH  1 
+ATOM   124  N N   . GLY A 1 16  ? -9.216  23.267 10.290  1.00 33.39  ? 16  GLY A N   1 
+ATOM   125  C CA  . GLY A 1 16  ? -9.430  22.856 8.902   1.00 28.08  ? 16  GLY A CA  1 
+ATOM   126  C C   . GLY A 1 16  ? -8.059  22.717 8.252   1.00 24.73  ? 16  GLY A C   1 
+ATOM   127  O O   . GLY A 1 16  ? -7.058  23.039 8.902   1.00 24.42  ? 16  GLY A O   1 
+ATOM   128  N N   . VAL A 1 17  ? -8.071  22.252 7.015   1.00 21.73  ? 17  VAL A N   1 
+ATOM   129  C CA  . VAL A 1 17  ? -6.811  22.091 6.305   1.00 19.69  ? 17  VAL A CA  1 
+ATOM   130  C C   . VAL A 1 17  ? -6.319  23.462 5.863   1.00 18.10  ? 17  VAL A C   1 
+ATOM   131  O O   . VAL A 1 17  ? -7.124  24.385 5.687   1.00 16.42  ? 17  VAL A O   1 
+ATOM   132  C CB  . VAL A 1 17  ? -6.991  21.165 5.092   1.00 20.69  ? 17  VAL A CB  1 
+ATOM   133  C CG1 . VAL A 1 17  ? -5.665  20.725 4.499   1.00 20.64  ? 17  VAL A CG1 1 
+ATOM   134  C CG2 . VAL A 1 17  ? -7.826  19.978 5.569   1.00 21.32  ? 17  VAL A CG2 1 
+ATOM   135  N N   . VAL A 1 18  ? -5.009  23.573 5.731   1.00 16.03  ? 18  VAL A N   1 
+ATOM   136  C CA  . VAL A 1 18  ? -4.396  24.808 5.275   1.00 16.22  ? 18  VAL A CA  1 
+ATOM   137  C C   . VAL A 1 18  ? -3.608  24.527 4.006   1.00 16.80  ? 18  VAL A C   1 
+ATOM   138  O O   . VAL A 1 18  ? -2.804  23.599 3.968   1.00 18.67  ? 18  VAL A O   1 
+ATOM   139  C CB  . VAL A 1 18  ? -3.495  25.480 6.334   1.00 15.66  ? 18  VAL A CB  1 
+ATOM   140  C CG1 . VAL A 1 18  ? -2.839  26.696 5.682   1.00 14.29  ? 18  VAL A CG1 1 
+ATOM   141  C CG2 . VAL A 1 18  ? -4.294  25.886 7.560   1.00 12.36  ? 18  VAL A CG2 1 
+ATOM   142  N N   . TYR A 1 19  ? -3.856  25.324 2.972   1.00 17.04  ? 19  TYR A N   1 
+ATOM   143  C CA  . TYR A 1 19  ? -3.187  25.177 1.703   1.00 17.75  ? 19  TYR A CA  1 
+ATOM   144  C C   . TYR A 1 19  ? -2.433  26.447 1.308   1.00 17.68  ? 19  TYR A C   1 
+ATOM   145  O O   . TYR A 1 19  ? -2.866  27.540 1.629   1.00 17.85  ? 19  TYR A O   1 
+ATOM   146  C CB  . TYR A 1 19  ? -4.215  24.958 0.576   1.00 19.83  ? 19  TYR A CB  1 
+ATOM   147  C CG  . TYR A 1 19  ? -5.234  23.862 0.770   1.00 21.21  ? 19  TYR A CG  1 
+ATOM   148  C CD1 . TYR A 1 19  ? -5.001  22.570 0.349   1.00 21.58  ? 19  TYR A CD1 1 
+ATOM   149  C CD2 . TYR A 1 19  ? -6.461  24.147 1.373   1.00 23.75  ? 19  TYR A CD2 1 
+ATOM   150  C CE1 . TYR A 1 19  ? -5.938  21.569 0.525   1.00 23.42  ? 19  TYR A CE1 1 
+ATOM   151  C CE2 . TYR A 1 19  ? -7.416  23.158 1.550   1.00 24.22  ? 19  TYR A CE2 1 
+ATOM   152  C CZ  . TYR A 1 19  ? -7.140  21.872 1.119   1.00 24.47  ? 19  TYR A CZ  1 
+ATOM   153  O OH  . TYR A 1 19  ? -8.110  20.916 1.313   1.00 26.01  ? 19  TYR A OH  1 
+ATOM   154  N N   . LYS A 1 20  ? -1.401  26.280 0.504   1.00 18.16  ? 20  LYS A N   1 
+ATOM   155  C CA  . LYS A 1 20  ? -0.724  27.394 -0.151  1.00 18.99  ? 20  LYS A CA  1 
+ATOM   156  C C   . LYS A 1 20  ? -1.556  27.584 -1.428  1.00 19.88  ? 20  LYS A C   1 
+ATOM   157  O O   . LYS A 1 20  ? -1.932  26.577 -2.063  1.00 16.76  ? 20  LYS A O   1 
+ATOM   158  C CB  . LYS A 1 20  ? 0.729   27.068 -0.470  1.00 20.15  ? 20  LYS A CB  1 
+ATOM   159  C CG  . LYS A 1 20  ? 1.434   28.069 -1.366  1.00 21.74  ? 20  LYS A CG  1 
+ATOM   160  C CD  . LYS A 1 20  ? 2.758   27.555 -1.908  1.00 22.76  ? 20  LYS A CD  1 
+ATOM   161  C CE  . LYS A 1 20  ? 3.482   28.620 -2.714  1.00 22.85  ? 20  LYS A CE  1 
+ATOM   162  N NZ  . LYS A 1 20  ? 4.811   28.210 -3.233  1.00 21.47  ? 20  LYS A NZ  1 
+ATOM   163  N N   . ALA A 1 21  ? -1.924  28.818 -1.740  1.00 20.03  ? 21  ALA A N   1 
+ATOM   164  C CA  . ALA A 1 21  ? -2.757  29.031 -2.916  1.00 23.17  ? 21  ALA A CA  1 
+ATOM   165  C C   . ALA A 1 21  ? -2.356  30.334 -3.606  1.00 25.19  ? 21  ALA A C   1 
+ATOM   166  O O   . ALA A 1 21  ? -1.592  31.113 -3.035  1.00 23.64  ? 21  ALA A O   1 
+ATOM   167  C CB  . ALA A 1 21  ? -4.236  29.045 -2.540  1.00 21.85  ? 21  ALA A CB  1 
+ATOM   168  N N   . ARG A 1 22  ? -2.860  30.529 -4.816  1.00 28.99  ? 22  ARG A N   1 
+ATOM   169  C CA  . ARG A 1 22  ? -2.576  31.756 -5.547  1.00 34.23  ? 22  ARG A CA  1 
+ATOM   170  C C   . ARG A 1 22  ? -3.908  32.423 -5.904  1.00 34.88  ? 22  ARG A C   1 
+ATOM   171  O O   . ARG A 1 22  ? -4.823  31.787 -6.410  1.00 33.71  ? 22  ARG A O   1 
+ATOM   172  C CB  . ARG A 1 22  ? -1.734  31.582 -6.804  1.00 39.68  ? 22  ARG A CB  1 
+ATOM   173  C CG  . ARG A 1 22  ? -1.573  32.870 -7.590  1.00 46.22  ? 22  ARG A CG  1 
+ATOM   174  C CD  . ARG A 1 22  ? -0.482  32.814 -8.633  1.00 52.56  ? 22  ARG A CD  1 
+ATOM   175  N NE  . ARG A 1 22  ? 0.834   32.953 -8.057  1.00 58.45  ? 22  ARG A NE  1 
+ATOM   176  C CZ  . ARG A 1 22  ? 1.735   33.906 -8.174  1.00 60.50  ? 22  ARG A CZ  1 
+ATOM   177  N NH1 . ARG A 1 22  ? 1.586   35.000 -8.895  1.00 62.43  ? 22  ARG A NH1 1 
+ATOM   178  N NH2 . ARG A 1 22  ? 2.848   33.694 -7.483  1.00 63.74  ? 22  ARG A NH2 1 
+ATOM   179  N N   . ASN A 1 23  ? -3.990  33.692 -5.541  1.00 36.83  ? 23  ASN A N   1 
+ATOM   180  C CA  . ASN A 1 23  ? -5.173  34.508 -5.831  1.00 39.94  ? 23  ASN A CA  1 
+ATOM   181  C C   . ASN A 1 23  ? -5.184  34.680 -7.347  1.00 41.31  ? 23  ASN A C   1 
+ATOM   182  O O   . ASN A 1 23  ? -4.301  35.307 -7.927  1.00 42.07  ? 23  ASN A O   1 
+ATOM   183  C CB  . ASN A 1 23  ? -5.085  35.804 -5.037  1.00 40.10  ? 23  ASN A CB  1 
+ATOM   184  C CG  . ASN A 1 23  ? -6.334  36.659 -5.120  1.00 39.97  ? 23  ASN A CG  1 
+ATOM   185  O OD1 . ASN A 1 23  ? -6.857  36.842 -6.226  1.00 41.32  ? 23  ASN A OD1 1 
+ATOM   186  N ND2 . ASN A 1 23  ? -6.798  37.203 -4.005  1.00 40.92  ? 23  ASN A ND2 1 
+ATOM   187  N N   . LYS A 1 24  ? -6.127  34.049 -8.020  1.00 43.95  ? 24  LYS A N   1 
+ATOM   188  C CA  . LYS A 1 24  ? -6.253  33.947 -9.446  1.00 46.21  ? 24  LYS A CA  1 
+ATOM   189  C C   . LYS A 1 24  ? -6.214  35.192 -10.305 1.00 47.67  ? 24  LYS A C   1 
+ATOM   190  O O   . LYS A 1 24  ? -5.759  35.035 -11.453 1.00 48.09  ? 24  LYS A O   1 
+ATOM   191  C CB  . LYS A 1 24  ? -7.553  33.210 -9.841  1.00 46.56  ? 24  LYS A CB  1 
+ATOM   192  C CG  . LYS A 1 24  ? -7.308  31.776 -10.287 1.00 46.87  ? 24  LYS A CG  1 
+ATOM   193  C CD  . LYS A 1 24  ? -8.596  31.180 -10.848 1.00 47.42  ? 24  LYS A CD  1 
+ATOM   194  C CE  . LYS A 1 24  ? -8.529  29.661 -10.875 1.00 47.94  ? 24  LYS A CE  1 
+ATOM   195  N NZ  . LYS A 1 24  ? -9.651  29.047 -10.104 1.00 47.76  ? 24  LYS A NZ  1 
+ATOM   196  N N   . LEU A 1 25  ? -6.709  36.336 -9.858  1.00 49.60  ? 25  LEU A N   1 
+ATOM   197  C CA  . LEU A 1 25  ? -6.684  37.495 -10.755 1.00 50.90  ? 25  LEU A CA  1 
+ATOM   198  C C   . LEU A 1 25  ? -5.681  38.545 -10.312 1.00 50.43  ? 25  LEU A C   1 
+ATOM   199  O O   . LEU A 1 25  ? -5.127  39.273 -11.146 1.00 51.57  ? 25  LEU A O   1 
+ATOM   200  C CB  . LEU A 1 25  ? -8.104  38.058 -10.874 1.00 52.60  ? 25  LEU A CB  1 
+ATOM   201  C CG  . LEU A 1 25  ? -9.030  37.306 -11.840 1.00 53.50  ? 25  LEU A CG  1 
+ATOM   202  C CD1 . LEU A 1 25  ? -10.383 37.043 -11.203 1.00 54.02  ? 25  LEU A CD1 1 
+ATOM   203  C CD2 . LEU A 1 25  ? -9.195  38.089 -13.136 1.00 54.21  ? 25  LEU A CD2 1 
+ATOM   204  N N   . THR A 1 26  ? -5.416  38.624 -9.015  1.00 49.06  ? 26  THR A N   1 
+ATOM   205  C CA  . THR A 1 26  ? -4.506  39.599 -8.450  1.00 46.68  ? 26  THR A CA  1 
+ATOM   206  C C   . THR A 1 26  ? -3.084  39.083 -8.298  1.00 44.27  ? 26  THR A C   1 
+ATOM   207  O O   . THR A 1 26  ? -2.154  39.864 -8.080  1.00 44.79  ? 26  THR A O   1 
+ATOM   208  C CB  . THR A 1 26  ? -4.974  40.048 -7.045  1.00 47.40  ? 26  THR A CB  1 
+ATOM   209  O OG1 . THR A 1 26  ? -4.839  38.901 -6.199  1.00 47.70  ? 26  THR A OG1 1 
+ATOM   210  C CG2 . THR A 1 26  ? -6.405  40.546 -7.097  1.00 47.61  ? 26  THR A CG2 1 
+ATOM   211  N N   . GLY A 1 27  ? -2.874  37.777 -8.361  1.00 41.19  ? 27  GLY A N   1 
+ATOM   212  C CA  . GLY A 1 27  ? -1.583  37.156 -8.292  1.00 37.27  ? 27  GLY A CA  1 
+ATOM   213  C C   . GLY A 1 27  ? -0.938  36.800 -6.972  1.00 33.93  ? 27  GLY A C   1 
+ATOM   214  O O   . GLY A 1 27  ? 0.053   36.055 -6.999  1.00 32.14  ? 27  GLY A O   1 
+ATOM   215  N N   . GLU A 1 28  ? -1.386  37.302 -5.827  1.00 32.12  ? 28  GLU A N   1 
+ATOM   216  C CA  . GLU A 1 28  ? -0.722  36.990 -4.559  1.00 30.34  ? 28  GLU A CA  1 
+ATOM   217  C C   . GLU A 1 28  ? -0.704  35.491 -4.251  1.00 26.96  ? 28  GLU A C   1 
+ATOM   218  O O   . GLU A 1 28  ? -1.539  34.678 -4.652  1.00 25.34  ? 28  GLU A O   1 
+ATOM   219  C CB  . GLU A 1 28  ? -1.308  37.769 -3.380  1.00 34.41  ? 28  GLU A CB  1 
+ATOM   220  C CG  . GLU A 1 28  ? -0.488  37.807 -2.097  1.00 37.62  ? 28  GLU A CG  1 
+ATOM   221  C CD  . GLU A 1 28  ? 0.985   38.135 -2.250  1.00 38.46  ? 28  GLU A CD  1 
+ATOM   222  O OE1 . GLU A 1 28  ? 1.785   37.238 -2.606  1.00 38.81  ? 28  GLU A OE1 1 
+ATOM   223  O OE2 . GLU A 1 28  ? 1.383   39.302 -2.014  1.00 40.72  ? 28  GLU A OE2 1 
+ATOM   224  N N   . VAL A 1 29  ? 0.349   35.098 -3.554  1.00 22.88  ? 29  VAL A N   1 
+ATOM   225  C CA  . VAL A 1 29  ? 0.514   33.740 -3.041  1.00 19.81  ? 29  VAL A CA  1 
+ATOM   226  C C   . VAL A 1 29  ? 0.137   33.882 -1.562  1.00 18.78  ? 29  VAL A C   1 
+ATOM   227  O O   . VAL A 1 29  ? 0.598   34.833 -0.915  1.00 16.93  ? 29  VAL A O   1 
+ATOM   228  C CB  . VAL A 1 29  ? 1.919   33.191 -3.232  1.00 19.80  ? 29  VAL A CB  1 
+ATOM   229  C CG1 . VAL A 1 29  ? 2.160   31.975 -2.341  1.00 20.47  ? 29  VAL A CG1 1 
+ATOM   230  C CG2 . VAL A 1 29  ? 2.155   32.782 -4.689  1.00 19.49  ? 29  VAL A CG2 1 
+ATOM   231  N N   . VAL A 1 30  ? -0.818  33.089 -1.111  1.00 17.36  ? 30  VAL A N   1 
+ATOM   232  C CA  . VAL A 1 30  ? -1.368  33.144 0.226   1.00 14.15  ? 30  VAL A CA  1 
+ATOM   233  C C   . VAL A 1 30  ? -1.458  31.747 0.863   1.00 14.80  ? 30  VAL A C   1 
+ATOM   234  O O   . VAL A 1 30  ? -1.206  30.699 0.247   1.00 10.58  ? 30  VAL A O   1 
+ATOM   235  C CB  . VAL A 1 30  ? -2.809  33.726 0.172   1.00 15.58  ? 30  VAL A CB  1 
+ATOM   236  C CG1 . VAL A 1 30  ? -2.876  35.112 -0.455  1.00 15.02  ? 30  VAL A CG1 1 
+ATOM   237  C CG2 . VAL A 1 30  ? -3.736  32.797 -0.612  1.00 14.35  ? 30  VAL A CG2 1 
+ATOM   238  N N   . ALA A 1 31  ? -1.849  31.737 2.134   1.00 13.39  ? 31  ALA A N   1 
+ATOM   239  C CA  . ALA A 1 31  ? -2.111  30.536 2.903   1.00 13.97  ? 31  ALA A CA  1 
+ATOM   240  C C   . ALA A 1 31  ? -3.631  30.488 3.099   1.00 15.29  ? 31  ALA A C   1 
+ATOM   241  O O   . ALA A 1 31  ? -4.212  31.405 3.694   1.00 16.82  ? 31  ALA A O   1 
+ATOM   242  C CB  . ALA A 1 31  ? -1.403  30.583 4.255   1.00 12.05  ? 31  ALA A CB  1 
+ATOM   243  N N   . LEU A 1 32  ? -4.279  29.457 2.571   1.00 16.60  ? 32  LEU A N   1 
+ATOM   244  C CA  . LEU A 1 32  ? -5.744  29.412 2.637   1.00 17.32  ? 32  LEU A CA  1 
+ATOM   245  C C   . LEU A 1 32  ? -6.272  28.366 3.594   1.00 16.88  ? 32  LEU A C   1 
+ATOM   246  O O   . LEU A 1 32  ? -5.985  27.180 3.462   1.00 16.40  ? 32  LEU A O   1 
+ATOM   247  C CB  . LEU A 1 32  ? -6.253  29.169 1.215   1.00 18.88  ? 32  LEU A CB  1 
+ATOM   248  C CG  . LEU A 1 32  ? -7.771  29.070 1.019   1.00 19.89  ? 32  LEU A CG  1 
+ATOM   249  C CD1 . LEU A 1 32  ? -8.427  30.409 1.317   1.00 19.84  ? 32  LEU A CD1 1 
+ATOM   250  C CD2 . LEU A 1 32  ? -8.009  28.631 -0.424  1.00 19.84  ? 32  LEU A CD2 1 
+ATOM   251  N N   . LYS A 1 33  ? -7.060  28.799 4.571   1.00 19.41  ? 33  LYS A N   1 
+ATOM   252  C CA  . LYS A 1 33  ? -7.600  27.841 5.556   1.00 21.82  ? 33  LYS A CA  1 
+ATOM   253  C C   . LYS A 1 33  ? -9.105  27.683 5.393   1.00 22.20  ? 33  LYS A C   1 
+ATOM   254  O O   . LYS A 1 33  ? -9.853  28.669 5.386   1.00 21.48  ? 33  LYS A O   1 
+ATOM   255  C CB  . LYS A 1 33  ? -7.252  28.298 6.976   1.00 22.44  ? 33  LYS A CB  1 
+ATOM   256  C CG  . LYS A 1 33  ? -7.763  27.374 8.076   1.00 24.60  ? 33  LYS A CG  1 
+ATOM   257  C CD  . LYS A 1 33  ? -7.433  27.939 9.453   1.00 26.96  ? 33  LYS A CD  1 
+ATOM   258  C CE  . LYS A 1 33  ? -7.157  26.857 10.477  1.00 29.34  ? 33  LYS A CE  1 
+ATOM   259  N NZ  . LYS A 1 33  ? -7.854  27.162 11.768  1.00 31.08  ? 33  LYS A NZ  1 
+ATOM   260  N N   . LYS A 1 34  ? -9.548  26.448 5.292   1.00 24.47  ? 34  LYS A N   1 
+ATOM   261  C CA  . LYS A 1 34  ? -10.968 26.123 5.146   1.00 29.39  ? 34  LYS A CA  1 
+ATOM   262  C C   . LYS A 1 34  ? -11.462 25.486 6.449   1.00 28.40  ? 34  LYS A C   1 
+ATOM   263  O O   . LYS A 1 34  ? -11.022 24.407 6.844   1.00 26.86  ? 34  LYS A O   1 
+ATOM   264  C CB  . LYS A 1 34  ? -11.168 25.193 3.960   1.00 35.37  ? 34  LYS A CB  1 
+ATOM   265  C CG  . LYS A 1 34  ? -12.600 24.782 3.655   1.00 42.02  ? 34  LYS A CG  1 
+ATOM   266  C CD  . LYS A 1 34  ? -12.590 23.605 2.682   1.00 47.40  ? 34  LYS A CD  1 
+ATOM   267  C CE  . LYS A 1 34  ? -13.942 22.922 2.597   1.00 51.10  ? 34  LYS A CE  1 
+ATOM   268  N NZ  . LYS A 1 34  ? -14.269 22.162 3.839   1.00 52.83  ? 34  LYS A NZ  1 
+ATOM   269  N N   . ILE A 1 35  ? -12.301 26.210 7.166   1.00 28.37  ? 35  ILE A N   1 
+ATOM   270  C CA  . ILE A 1 35  ? -12.833 25.809 8.451   1.00 29.27  ? 35  ILE A CA  1 
+ATOM   271  C C   . ILE A 1 35  ? -13.997 24.831 8.289   1.00 29.45  ? 35  ILE A C   1 
+ATOM   272  O O   . ILE A 1 35  ? -15.007 25.269 7.705   1.00 29.78  ? 35  ILE A O   1 
+ATOM   273  C CB  . ILE A 1 35  ? -13.312 27.039 9.256   1.00 29.43  ? 35  ILE A CB  1 
+ATOM   274  C CG1 . ILE A 1 35  ? -12.187 28.056 9.415   1.00 29.68  ? 35  ILE A CG1 1 
+ATOM   275  C CG2 . ILE A 1 35  ? -13.868 26.611 10.605  1.00 29.37  ? 35  ILE A CG2 1 
+ATOM   276  C CD1 . ILE A 1 35  ? -10.957 27.568 10.134  1.00 29.70  ? 35  ILE A CD1 1 
+ATOM   277  N N   . VAL A 1 44  ? -22.419 28.426 9.223   1.00 59.53  ? 44  VAL A N   1 
+ATOM   278  C CA  . VAL A 1 44  ? -21.435 28.864 10.207  1.00 59.72  ? 44  VAL A CA  1 
+ATOM   279  C C   . VAL A 1 44  ? -22.104 29.744 11.253  1.00 59.30  ? 44  VAL A C   1 
+ATOM   280  O O   . VAL A 1 44  ? -22.811 30.695 10.911  1.00 59.22  ? 44  VAL A O   1 
+ATOM   281  C CB  . VAL A 1 44  ? -20.276 29.628 9.546   1.00 59.99  ? 44  VAL A CB  1 
+ATOM   282  C CG1 . VAL A 1 44  ? -19.118 29.797 10.522  1.00 59.99  ? 44  VAL A CG1 1 
+ATOM   283  C CG2 . VAL A 1 44  ? -19.800 28.929 8.281   1.00 59.55  ? 44  VAL A CG2 1 
+ATOM   284  N N   . PRO A 1 45  ? -21.899 29.426 12.526  1.00 58.99  ? 45  PRO A N   1 
+ATOM   285  C CA  . PRO A 1 45  ? -22.480 30.199 13.610  1.00 59.00  ? 45  PRO A CA  1 
+ATOM   286  C C   . PRO A 1 45  ? -22.191 31.684 13.463  1.00 58.31  ? 45  PRO A C   1 
+ATOM   287  O O   . PRO A 1 45  ? -21.075 32.098 13.136  1.00 58.64  ? 45  PRO A O   1 
+ATOM   288  C CB  . PRO A 1 45  ? -21.891 29.605 14.877  1.00 58.74  ? 45  PRO A CB  1 
+ATOM   289  C CG  . PRO A 1 45  ? -20.880 28.603 14.477  1.00 58.64  ? 45  PRO A CG  1 
+ATOM   290  C CD  . PRO A 1 45  ? -21.067 28.309 13.018  1.00 59.15  ? 45  PRO A CD  1 
+ATOM   291  N N   . SER A 1 46  ? -23.184 32.525 13.737  1.00 57.70  ? 46  SER A N   1 
+ATOM   292  C CA  . SER A 1 46  ? -23.043 33.972 13.649  1.00 57.31  ? 46  SER A CA  1 
+ATOM   293  C C   . SER A 1 46  ? -21.990 34.509 14.609  1.00 55.50  ? 46  SER A C   1 
+ATOM   294  O O   . SER A 1 46  ? -21.251 35.443 14.300  1.00 55.57  ? 46  SER A O   1 
+ATOM   295  C CB  . SER A 1 46  ? -24.382 34.650 13.961  1.00 58.42  ? 46  SER A CB  1 
+ATOM   296  O OG  . SER A 1 46  ? -25.033 33.935 15.005  1.00 58.45  ? 46  SER A OG  1 
+ATOM   297  N N   . THR A 1 47  ? -21.927 33.909 15.794  1.00 54.63  ? 47  THR A N   1 
+ATOM   298  C CA  . THR A 1 47  ? -20.957 34.277 16.821  1.00 52.88  ? 47  THR A CA  1 
+ATOM   299  C C   . THR A 1 47  ? -19.539 34.109 16.283  1.00 50.76  ? 47  THR A C   1 
+ATOM   300  O O   . THR A 1 47  ? -18.693 34.971 16.486  1.00 49.73  ? 47  THR A O   1 
+ATOM   301  C CB  . THR A 1 47  ? -21.164 33.424 18.089  1.00 52.91  ? 47  THR A CB  1 
+ATOM   302  O OG1 . THR A 1 47  ? -22.250 33.986 18.853  1.00 53.41  ? 47  THR A OG1 1 
+ATOM   303  C CG2 . THR A 1 47  ? -19.940 33.399 18.993  1.00 53.07  ? 47  THR A CG2 1 
+ATOM   304  N N   . ALA A 1 48  ? -19.295 32.993 15.600  1.00 49.07  ? 48  ALA A N   1 
+ATOM   305  C CA  . ALA A 1 48  ? -17.990 32.714 15.013  1.00 47.76  ? 48  ALA A CA  1 
+ATOM   306  C C   . ALA A 1 48  ? -17.653 33.764 13.960  1.00 46.17  ? 48  ALA A C   1 
+ATOM   307  O O   . ALA A 1 48  ? -16.547 34.287 13.917  1.00 45.49  ? 48  ALA A O   1 
+ATOM   308  C CB  . ALA A 1 48  ? -17.986 31.323 14.395  1.00 48.27  ? 48  ALA A CB  1 
+ATOM   309  N N   . ILE A 1 49  ? -18.640 34.096 13.134  1.00 44.85  ? 49  ILE A N   1 
+ATOM   310  C CA  . ILE A 1 49  ? -18.500 35.103 12.094  1.00 43.89  ? 49  ILE A CA  1 
+ATOM   311  C C   . ILE A 1 49  ? -18.110 36.448 12.693  1.00 43.76  ? 49  ILE A C   1 
+ATOM   312  O O   . ILE A 1 49  ? -17.197 37.131 12.225  1.00 42.79  ? 49  ILE A O   1 
+ATOM   313  C CB  . ILE A 1 49  ? -19.796 35.204 11.267  1.00 43.05  ? 49  ILE A CB  1 
+ATOM   314  C CG1 . ILE A 1 49  ? -19.938 33.988 10.349  1.00 42.75  ? 49  ILE A CG1 1 
+ATOM   315  C CG2 . ILE A 1 49  ? -19.872 36.488 10.461  1.00 42.99  ? 49  ILE A CG2 1 
+ATOM   316  C CD1 . ILE A 1 49  ? -18.808 33.803 9.357   1.00 42.46  ? 49  ILE A CD1 1 
+ATOM   317  N N   . ARG A 1 50  ? -18.779 36.858 13.760  1.00 44.89  ? 50  ARG A N   1 
+ATOM   318  C CA  . ARG A 1 50  ? -18.478 38.121 14.422  1.00 47.54  ? 50  ARG A CA  1 
+ATOM   319  C C   . ARG A 1 50  ? -17.104 38.088 15.086  1.00 47.72  ? 50  ARG A C   1 
+ATOM   320  O O   . ARG A 1 50  ? -16.344 39.050 14.990  1.00 47.62  ? 50  ARG A O   1 
+ATOM   321  C CB  . ARG A 1 50  ? -19.553 38.487 15.446  1.00 49.37  ? 50  ARG A CB  1 
+ATOM   322  C CG  . ARG A 1 50  ? -20.731 39.254 14.861  1.00 50.56  ? 50  ARG A CG  1 
+ATOM   323  C CD  . ARG A 1 50  ? -21.995 39.085 15.676  1.00 53.98  ? 50  ARG A CD  1 
+ATOM   324  N NE  . ARG A 1 50  ? -23.195 38.915 14.868  1.00 55.62  ? 50  ARG A NE  1 
+ATOM   325  C CZ  . ARG A 1 50  ? -24.203 38.098 15.163  1.00 55.44  ? 50  ARG A CZ  1 
+ATOM   326  N NH1 . ARG A 1 50  ? -24.182 37.340 16.253  1.00 57.51  ? 50  ARG A NH1 1 
+ATOM   327  N NH2 . ARG A 1 50  ? -25.248 38.038 14.346  1.00 58.22  ? 50  ARG A NH2 1 
+ATOM   328  N N   . GLU A 1 51  ? -16.768 36.977 15.725  1.00 50.28  ? 51  GLU A N   1 
+ATOM   329  C CA  . GLU A 1 51  ? -15.486 36.822 16.386  1.00 53.14  ? 51  GLU A CA  1 
+ATOM   330  C C   . GLU A 1 51  ? -14.311 36.897 15.419  1.00 49.56  ? 51  GLU A C   1 
+ATOM   331  O O   . GLU A 1 51  ? -13.339 37.614 15.655  1.00 47.83  ? 51  GLU A O   1 
+ATOM   332  C CB  . GLU A 1 51  ? -15.416 35.489 17.139  1.00 60.27  ? 51  GLU A CB  1 
+ATOM   333  C CG  . GLU A 1 51  ? -15.655 35.613 18.632  1.00 69.44  ? 51  GLU A CG  1 
+ATOM   334  C CD  . GLU A 1 51  ? -14.663 36.503 19.350  1.00 73.52  ? 51  GLU A CD  1 
+ATOM   335  O OE1 . GLU A 1 51  ? -13.538 36.705 18.847  1.00 76.68  ? 51  GLU A OE1 1 
+ATOM   336  O OE2 . GLU A 1 51  ? -15.009 37.014 20.436  1.00 75.74  ? 51  GLU A OE2 1 
+ATOM   337  N N   . ILE A 1 52  ? -14.416 36.145 14.325  1.00 46.36  ? 52  ILE A N   1 
+ATOM   338  C CA  . ILE A 1 52  ? -13.384 36.122 13.294  1.00 43.41  ? 52  ILE A CA  1 
+ATOM   339  C C   . ILE A 1 52  ? -13.234 37.494 12.655  1.00 41.82  ? 52  ILE A C   1 
+ATOM   340  O O   . ILE A 1 52  ? -12.121 37.968 12.427  1.00 40.51  ? 52  ILE A O   1 
+ATOM   341  C CB  . ILE A 1 52  ? -13.706 35.069 12.219  1.00 43.46  ? 52  ILE A CB  1 
+ATOM   342  C CG1 . ILE A 1 52  ? -13.709 33.669 12.841  1.00 43.66  ? 52  ILE A CG1 1 
+ATOM   343  C CG2 . ILE A 1 52  ? -12.719 35.120 11.060  1.00 43.04  ? 52  ILE A CG2 1 
+ATOM   344  C CD1 . ILE A 1 52  ? -12.408 33.247 13.484  1.00 43.52  ? 52  ILE A CD1 1 
+ATOM   345  N N   . SER A 1 53  ? -14.356 38.160 12.398  1.00 40.86  ? 53  SER A N   1 
+ATOM   346  C CA  . SER A 1 53  ? -14.341 39.507 11.835  1.00 40.98  ? 53  SER A CA  1 
+ATOM   347  C C   . SER A 1 53  ? -13.520 40.440 12.707  1.00 41.94  ? 53  SER A C   1 
+ATOM   348  O O   . SER A 1 53  ? -12.670 41.191 12.229  1.00 42.55  ? 53  SER A O   1 
+ATOM   349  C CB  . SER A 1 53  ? -15.774 40.019 11.668  1.00 39.90  ? 53  SER A CB  1 
+ATOM   350  O OG  . SER A 1 53  ? -16.371 39.312 10.587  1.00 38.06  ? 53  SER A OG  1 
+ATOM   351  N N   . LEU A 1 54  ? -13.670 40.332 14.022  1.00 43.30  ? 54  LEU A N   1 
+ATOM   352  C CA  . LEU A 1 54  ? -12.925 41.085 15.010  1.00 44.70  ? 54  LEU A CA  1 
+ATOM   353  C C   . LEU A 1 54  ? -11.434 40.770 15.012  1.00 43.94  ? 54  LEU A C   1 
+ATOM   354  O O   . LEU A 1 54  ? -10.621 41.555 15.508  1.00 44.04  ? 54  LEU A O   1 
+ATOM   355  C CB  . LEU A 1 54  ? -13.482 40.795 16.407  1.00 46.23  ? 54  LEU A CB  1 
+ATOM   356  C CG  . LEU A 1 54  ? -13.772 41.973 17.327  1.00 47.66  ? 54  LEU A CG  1 
+ATOM   357  C CD1 . LEU A 1 54  ? -14.878 42.860 16.782  1.00 48.30  ? 54  LEU A CD1 1 
+ATOM   358  C CD2 . LEU A 1 54  ? -14.129 41.491 18.728  1.00 48.59  ? 54  LEU A CD2 1 
+ATOM   359  N N   . LEU A 1 55  ? -11.044 39.622 14.472  1.00 43.15  ? 55  LEU A N   1 
+ATOM   360  C CA  . LEU A 1 55  ? -9.641  39.250 14.378  1.00 43.21  ? 55  LEU A CA  1 
+ATOM   361  C C   . LEU A 1 55  ? -8.965  39.936 13.199  1.00 42.87  ? 55  LEU A C   1 
+ATOM   362  O O   . LEU A 1 55  ? -7.753  40.154 13.239  1.00 41.44  ? 55  LEU A O   1 
+ATOM   363  C CB  . LEU A 1 55  ? -9.513  37.727 14.308  1.00 43.41  ? 55  LEU A CB  1 
+ATOM   364  C CG  . LEU A 1 55  ? -9.893  37.000 15.601  1.00 43.84  ? 55  LEU A CG  1 
+ATOM   365  C CD1 . LEU A 1 55  ? -9.909  35.496 15.420  1.00 43.31  ? 55  LEU A CD1 1 
+ATOM   366  C CD2 . LEU A 1 55  ? -8.979  37.419 16.742  1.00 44.32  ? 55  LEU A CD2 1 
+ATOM   367  N N   . LYS A 1 56  ? -9.740  40.355 12.199  1.00 43.91  ? 56  LYS A N   1 
+ATOM   368  C CA  . LYS A 1 56  ? -9.211  41.049 11.040  1.00 45.79  ? 56  LYS A CA  1 
+ATOM   369  C C   . LYS A 1 56  ? -8.597  42.403 11.400  1.00 43.16  ? 56  LYS A C   1 
+ATOM   370  O O   . LYS A 1 56  ? -7.710  42.866 10.685  1.00 42.64  ? 56  LYS A O   1 
+ATOM   371  C CB  . LYS A 1 56  ? -10.267 41.288 9.958   1.00 51.16  ? 56  LYS A CB  1 
+ATOM   372  C CG  . LYS A 1 56  ? -11.140 40.120 9.559   1.00 56.53  ? 56  LYS A CG  1 
+ATOM   373  C CD  . LYS A 1 56  ? -11.958 40.438 8.316   1.00 61.32  ? 56  LYS A CD  1 
+ATOM   374  C CE  . LYS A 1 56  ? -13.253 41.158 8.641   1.00 64.34  ? 56  LYS A CE  1 
+ATOM   375  N NZ  . LYS A 1 56  ? -14.444 40.270 8.539   1.00 65.33  ? 56  LYS A NZ  1 
+ATOM   376  N N   . GLU A 1 57  ? -9.058  43.035 12.472  1.00 41.23  ? 57  GLU A N   1 
+ATOM   377  C CA  . GLU A 1 57  ? -8.553  44.327 12.900  1.00 40.25  ? 57  GLU A CA  1 
+ATOM   378  C C   . GLU A 1 57  ? -7.431  44.247 13.927  1.00 35.20  ? 57  GLU A C   1 
+ATOM   379  O O   . GLU A 1 57  ? -6.873  45.265 14.345  1.00 33.48  ? 57  GLU A O   1 
+ATOM   380  C CB  . GLU A 1 57  ? -9.685  45.194 13.464  1.00 46.17  ? 57  GLU A CB  1 
+ATOM   381  C CG  . GLU A 1 57  ? -10.819 45.434 12.474  1.00 53.55  ? 57  GLU A CG  1 
+ATOM   382  C CD  . GLU A 1 57  ? -12.004 46.130 13.115  1.00 56.46  ? 57  GLU A CD  1 
+ATOM   383  O OE1 . GLU A 1 57  ? -12.274 45.877 14.312  1.00 59.58  ? 57  GLU A OE1 1 
+ATOM   384  O OE2 . GLU A 1 57  ? -12.659 46.931 12.415  1.00 59.52  ? 57  GLU A OE2 1 
+ATOM   385  N N   . LEU A 1 58  ? -7.066  43.039 14.332  1.00 29.73  ? 58  LEU A N   1 
+ATOM   386  C CA  . LEU A 1 58  ? -5.983  42.817 15.266  1.00 25.96  ? 58  LEU A CA  1 
+ATOM   387  C C   . LEU A 1 58  ? -4.682  42.599 14.498  1.00 22.38  ? 58  LEU A C   1 
+ATOM   388  O O   . LEU A 1 58  ? -4.200  41.477 14.382  1.00 19.67  ? 58  LEU A O   1 
+ATOM   389  C CB  . LEU A 1 58  ? -6.292  41.594 16.149  1.00 26.95  ? 58  LEU A CB  1 
+ATOM   390  C CG  . LEU A 1 58  ? -5.348  41.437 17.343  1.00 27.51  ? 58  LEU A CG  1 
+ATOM   391  C CD1 . LEU A 1 58  ? -5.779  42.332 18.501  1.00 27.84  ? 58  LEU A CD1 1 
+ATOM   392  C CD2 . LEU A 1 58  ? -5.278  39.976 17.773  1.00 27.61  ? 58  LEU A CD2 1 
+ATOM   393  N N   . ASN A 1 59  ? -4.136  43.679 13.972  1.00 19.67  ? 59  ASN A N   1 
+ATOM   394  C CA  . ASN A 1 59  ? -2.943  43.634 13.150  1.00 19.40  ? 59  ASN A CA  1 
+ATOM   395  C C   . ASN A 1 59  ? -1.700  44.061 13.927  1.00 17.38  ? 59  ASN A C   1 
+ATOM   396  O O   . ASN A 1 59  ? -1.697  45.105 14.567  1.00 14.48  ? 59  ASN A O   1 
+ATOM   397  C CB  . ASN A 1 59  ? -3.073  44.553 11.919  1.00 20.75  ? 59  ASN A CB  1 
+ATOM   398  C CG  . ASN A 1 59  ? -4.301  44.215 11.098  1.00 23.46  ? 59  ASN A CG  1 
+ATOM   399  O OD1 . ASN A 1 59  ? -5.199  45.043 10.933  1.00 25.24  ? 59  ASN A OD1 1 
+ATOM   400  N ND2 . ASN A 1 59  ? -4.382  42.995 10.579  1.00 22.78  ? 59  ASN A ND2 1 
+ATOM   401  N N   . HIS A 1 60  ? -0.657  43.252 13.769  1.00 15.86  ? 60  HIS A N   1 
+ATOM   402  C CA  . HIS A 1 60  ? 0.637   43.524 14.387  1.00 15.66  ? 60  HIS A CA  1 
+ATOM   403  C C   . HIS A 1 60  ? 1.709   42.811 13.588  1.00 15.69  ? 60  HIS A C   1 
+ATOM   404  O O   . HIS A 1 60  ? 1.490   41.735 13.002  1.00 16.31  ? 60  HIS A O   1 
+ATOM   405  C CB  . HIS A 1 60  ? 0.593   43.055 15.857  1.00 14.57  ? 60  HIS A CB  1 
+ATOM   406  C CG  . HIS A 1 60  ? 1.841   43.374 16.626  1.00 13.61  ? 60  HIS A CG  1 
+ATOM   407  N ND1 . HIS A 1 60  ? 1.954   44.498 17.425  1.00 13.88  ? 60  HIS A ND1 1 
+ATOM   408  C CD2 . HIS A 1 60  ? 3.026   42.713 16.716  1.00 11.89  ? 60  HIS A CD2 1 
+ATOM   409  C CE1 . HIS A 1 60  ? 3.173   44.535 17.941  1.00 12.95  ? 60  HIS A CE1 1 
+ATOM   410  N NE2 . HIS A 1 60  ? 3.851   43.473 17.517  1.00 14.81  ? 60  HIS A NE2 1 
+ATOM   411  N N   . PRO A 1 61  ? 2.935   43.326 13.575  1.00 16.55  ? 61  PRO A N   1 
+ATOM   412  C CA  . PRO A 1 61  ? 4.049   42.700 12.879  1.00 16.88  ? 61  PRO A CA  1 
+ATOM   413  C C   . PRO A 1 61  ? 4.344   41.271 13.298  1.00 17.57  ? 61  PRO A C   1 
+ATOM   414  O O   . PRO A 1 61  ? 4.895   40.457 12.539  1.00 17.29  ? 61  PRO A O   1 
+ATOM   415  C CB  . PRO A 1 61  ? 5.237   43.618 13.161  1.00 16.61  ? 61  PRO A CB  1 
+ATOM   416  C CG  . PRO A 1 61  ? 4.808   44.507 14.272  1.00 17.95  ? 61  PRO A CG  1 
+ATOM   417  C CD  . PRO A 1 61  ? 3.316   44.648 14.148  1.00 16.57  ? 61  PRO A CD  1 
+ATOM   418  N N   . ASN A 1 62  ? 4.021   40.909 14.538  1.00 16.52  ? 62  ASN A N   1 
+ATOM   419  C CA  . ASN A 1 62  ? 4.270   39.581 15.084  1.00 15.78  ? 62  ASN A CA  1 
+ATOM   420  C C   . ASN A 1 62  ? 3.018   38.738 15.249  1.00 13.85  ? 62  ASN A C   1 
+ATOM   421  O O   . ASN A 1 62  ? 2.943   37.837 16.067  1.00 13.25  ? 62  ASN A O   1 
+ATOM   422  C CB  . ASN A 1 62  ? 5.012   39.705 16.437  1.00 14.75  ? 62  ASN A CB  1 
+ATOM   423  C CG  . ASN A 1 62  ? 6.363   40.359 16.192  1.00 15.25  ? 62  ASN A CG  1 
+ATOM   424  O OD1 . ASN A 1 62  ? 6.635   41.458 16.683  1.00 17.18  ? 62  ASN A OD1 1 
+ATOM   425  N ND2 . ASN A 1 62  ? 7.235   39.714 15.426  1.00 14.86  ? 62  ASN A ND2 1 
+ATOM   426  N N   . ILE A 1 63  ? 2.015   39.002 14.425  1.00 13.09  ? 63  ILE A N   1 
+ATOM   427  C CA  . ILE A 1 63  ? 0.777   38.275 14.327  1.00 13.19  ? 63  ILE A CA  1 
+ATOM   428  C C   . ILE A 1 63  ? 0.551   37.994 12.832  1.00 14.23  ? 63  ILE A C   1 
+ATOM   429  O O   . ILE A 1 63  ? 0.513   38.955 12.053  1.00 12.95  ? 63  ILE A O   1 
+ATOM   430  C CB  . ILE A 1 63  ? -0.454  39.014 14.858  1.00 14.39  ? 63  ILE A CB  1 
+ATOM   431  C CG1 . ILE A 1 63  ? -0.344  39.392 16.329  1.00 13.91  ? 63  ILE A CG1 1 
+ATOM   432  C CG2 . ILE A 1 63  ? -1.695  38.154 14.609  1.00 13.97  ? 63  ILE A CG2 1 
+ATOM   433  C CD1 . ILE A 1 63  ? -1.591  40.030 16.902  1.00 15.60  ? 63  ILE A CD1 1 
+ATOM   434  N N   . VAL A 1 64  ? 0.423   36.735 12.449  1.00 14.10  ? 64  VAL A N   1 
+ATOM   435  C CA  . VAL A 1 64  ? 0.182   36.423 11.036  1.00 14.96  ? 64  VAL A CA  1 
+ATOM   436  C C   . VAL A 1 64  ? -0.988  37.240 10.494  1.00 14.77  ? 64  VAL A C   1 
+ATOM   437  O O   . VAL A 1 64  ? -2.098  37.243 11.034  1.00 13.09  ? 64  VAL A O   1 
+ATOM   438  C CB  . VAL A 1 64  ? -0.072  34.922 10.809  1.00 16.58  ? 64  VAL A CB  1 
+ATOM   439  C CG1 . VAL A 1 64  ? -0.114  34.585 9.320   1.00 17.93  ? 64  VAL A CG1 1 
+ATOM   440  C CG2 . VAL A 1 64  ? 1.066   34.131 11.450  1.00 18.50  ? 64  VAL A CG2 1 
+ATOM   441  N N   . LYS A 1 65  ? -0.749  37.946 9.396   1.00 16.66  ? 65  LYS A N   1 
+ATOM   442  C CA  . LYS A 1 65  ? -1.797  38.777 8.824   1.00 18.55  ? 65  LYS A CA  1 
+ATOM   443  C C   . LYS A 1 65  ? -2.985  37.980 8.290   1.00 17.27  ? 65  LYS A C   1 
+ATOM   444  O O   . LYS A 1 65  ? -2.823  37.195 7.358   1.00 16.94  ? 65  LYS A O   1 
+ATOM   445  C CB  . LYS A 1 65  ? -1.251  39.688 7.702   1.00 21.05  ? 65  LYS A CB  1 
+ATOM   446  C CG  . LYS A 1 65  ? -2.408  40.323 6.930   1.00 22.98  ? 65  LYS A CG  1 
+ATOM   447  C CD  . LYS A 1 65  ? -2.342  41.829 6.859   1.00 25.45  ? 65  LYS A CD  1 
+ATOM   448  C CE  . LYS A 1 65  ? -3.712  42.440 6.617   1.00 26.77  ? 65  LYS A CE  1 
+ATOM   449  N NZ  . LYS A 1 65  ? -4.001  43.596 7.496   1.00 25.99  ? 65  LYS A NZ  1 
+ATOM   450  N N   . LEU A 1 66  ? -4.169  38.272 8.812   1.00 17.45  ? 66  LEU A N   1 
+ATOM   451  C CA  . LEU A 1 66  ? -5.416  37.736 8.309   1.00 19.13  ? 66  LEU A CA  1 
+ATOM   452  C C   . LEU A 1 66  ? -5.882  38.693 7.188   1.00 19.72  ? 66  LEU A C   1 
+ATOM   453  O O   . LEU A 1 66  ? -6.406  39.762 7.485   1.00 19.08  ? 66  LEU A O   1 
+ATOM   454  C CB  . LEU A 1 66  ? -6.499  37.640 9.382   1.00 19.63  ? 66  LEU A CB  1 
+ATOM   455  C CG  . LEU A 1 66  ? -7.905  37.242 8.903   1.00 19.60  ? 66  LEU A CG  1 
+ATOM   456  C CD1 . LEU A 1 66  ? -7.906  35.914 8.146   1.00 20.47  ? 66  LEU A CD1 1 
+ATOM   457  C CD2 . LEU A 1 66  ? -8.844  37.158 10.097  1.00 20.97  ? 66  LEU A CD2 1 
+ATOM   458  N N   . LEU A 1 67  ? -5.611  38.333 5.944   1.00 19.99  ? 67  LEU A N   1 
+ATOM   459  C CA  . LEU A 1 67  ? -5.926  39.180 4.808   1.00 22.42  ? 67  LEU A CA  1 
+ATOM   460  C C   . LEU A 1 67  ? -7.411  39.378 4.575   1.00 23.06  ? 67  LEU A C   1 
+ATOM   461  O O   . LEU A 1 67  ? -7.890  40.509 4.440   1.00 23.04  ? 67  LEU A O   1 
+ATOM   462  C CB  . LEU A 1 67  ? -5.262  38.686 3.509   1.00 22.13  ? 67  LEU A CB  1 
+ATOM   463  C CG  . LEU A 1 67  ? -3.746  38.511 3.589   1.00 23.99  ? 67  LEU A CG  1 
+ATOM   464  C CD1 . LEU A 1 67  ? -3.166  37.838 2.349   1.00 24.09  ? 67  LEU A CD1 1 
+ATOM   465  C CD2 . LEU A 1 67  ? -3.063  39.857 3.782   1.00 25.19  ? 67  LEU A CD2 1 
+ATOM   466  N N   . ASP A 1 68  ? -8.146  38.307 4.385   1.00 24.44  ? 68  ASP A N   1 
+ATOM   467  C CA  . ASP A 1 68  ? -9.560  38.344 4.060   1.00 25.77  ? 68  ASP A CA  1 
+ATOM   468  C C   . ASP A 1 68  ? -10.261 37.173 4.746   1.00 24.68  ? 68  ASP A C   1 
+ATOM   469  O O   . ASP A 1 68  ? -9.632  36.163 5.039   1.00 23.39  ? 68  ASP A O   1 
+ATOM   470  C CB  . ASP A 1 68  ? -9.760  38.192 2.543   1.00 28.35  ? 68  ASP A CB  1 
+ATOM   471  C CG  . ASP A 1 68  ? -9.120  39.277 1.702   1.00 30.95  ? 68  ASP A CG  1 
+ATOM   472  O OD1 . ASP A 1 68  ? -9.545  40.446 1.828   1.00 30.97  ? 68  ASP A OD1 1 
+ATOM   473  O OD2 . ASP A 1 68  ? -8.145  38.992 0.968   1.00 32.92  ? 68  ASP A OD2 1 
+ATOM   474  N N   . VAL A 1 69  ? -11.546 37.319 4.981   1.00 24.93  ? 69  VAL A N   1 
+ATOM   475  C CA  . VAL A 1 69  ? -12.405 36.308 5.555   1.00 25.68  ? 69  VAL A CA  1 
+ATOM   476  C C   . VAL A 1 69  ? -13.531 36.063 4.545   1.00 28.07  ? 69  VAL A C   1 
+ATOM   477  O O   . VAL A 1 69  ? -14.358 36.953 4.359   1.00 26.87  ? 69  VAL A O   1 
+ATOM   478  C CB  . VAL A 1 69  ? -12.990 36.716 6.907   1.00 25.59  ? 69  VAL A CB  1 
+ATOM   479  C CG1 . VAL A 1 69  ? -14.036 35.714 7.390   1.00 25.81  ? 69  VAL A CG1 1 
+ATOM   480  C CG2 . VAL A 1 69  ? -11.921 36.885 7.976   1.00 24.99  ? 69  VAL A CG2 1 
+ATOM   481  N N   . ILE A 1 70  ? -13.516 34.933 3.842   1.00 30.09  ? 70  ILE A N   1 
+ATOM   482  C CA  . ILE A 1 70  ? -14.555 34.684 2.844   1.00 32.60  ? 70  ILE A CA  1 
+ATOM   483  C C   . ILE A 1 70  ? -15.641 33.760 3.385   1.00 34.29  ? 70  ILE A C   1 
+ATOM   484  O O   . ILE A 1 70  ? -15.453 32.603 3.759   1.00 33.00  ? 70  ILE A O   1 
+ATOM   485  C CB  . ILE A 1 70  ? -13.976 34.173 1.517   1.00 32.92  ? 70  ILE A CB  1 
+ATOM   486  C CG1 . ILE A 1 70  ? -13.067 35.243 0.900   1.00 33.60  ? 70  ILE A CG1 1 
+ATOM   487  C CG2 . ILE A 1 70  ? -15.083 33.825 0.535   1.00 33.61  ? 70  ILE A CG2 1 
+ATOM   488  C CD1 . ILE A 1 70  ? -12.020 34.721 -0.053  1.00 32.95  ? 70  ILE A CD1 1 
+ATOM   489  N N   . HIS A 1 71  ? -16.853 34.307 3.450   1.00 36.78  ? 71  HIS A N   1 
+ATOM   490  C CA  . HIS A 1 71  ? -18.007 33.565 3.950   1.00 39.91  ? 71  HIS A CA  1 
+ATOM   491  C C   . HIS A 1 71  ? -18.899 33.198 2.769   1.00 41.81  ? 71  HIS A C   1 
+ATOM   492  O O   . HIS A 1 71  ? -19.898 33.852 2.485   1.00 41.55  ? 71  HIS A O   1 
+ATOM   493  C CB  . HIS A 1 71  ? -18.754 34.392 4.994   1.00 39.76  ? 71  HIS A CB  1 
+ATOM   494  C CG  . HIS A 1 71  ? -19.917 33.701 5.630   1.00 39.75  ? 71  HIS A CG  1 
+ATOM   495  N ND1 . HIS A 1 71  ? -20.196 32.366 5.448   1.00 40.32  ? 71  HIS A ND1 1 
+ATOM   496  C CD2 . HIS A 1 71  ? -20.876 34.172 6.467   1.00 40.27  ? 71  HIS A CD2 1 
+ATOM   497  C CE1 . HIS A 1 71  ? -21.274 32.034 6.133   1.00 40.13  ? 71  HIS A CE1 1 
+ATOM   498  N NE2 . HIS A 1 71  ? -21.711 33.116 6.756   1.00 40.16  ? 71  HIS A NE2 1 
+ATOM   499  N N   . THR A 1 72  ? -18.497 32.156 2.047   1.00 45.40  ? 72  THR A N   1 
+ATOM   500  C CA  . THR A 1 72  ? -19.223 31.757 0.857   1.00 49.03  ? 72  THR A CA  1 
+ATOM   501  C C   . THR A 1 72  ? -19.959 30.442 1.019   1.00 51.30  ? 72  THR A C   1 
+ATOM   502  O O   . THR A 1 72  ? -19.606 29.571 1.806   1.00 50.90  ? 72  THR A O   1 
+ATOM   503  C CB  . THR A 1 72  ? -18.317 31.587 -0.383  1.00 49.01  ? 72  THR A CB  1 
+ATOM   504  O OG1 . THR A 1 72  ? -17.084 30.978 0.013   1.00 49.45  ? 72  THR A OG1 1 
+ATOM   505  C CG2 . THR A 1 72  ? -18.094 32.956 -0.998  1.00 50.12  ? 72  THR A CG2 1 
+ATOM   506  N N   . GLU A 1 73  ? -21.039 30.335 0.244   1.00 55.38  ? 73  GLU A N   1 
+ATOM   507  C CA  . GLU A 1 73  ? -21.889 29.152 0.235   1.00 59.07  ? 73  GLU A CA  1 
+ATOM   508  C C   . GLU A 1 73  ? -22.016 28.499 1.602   1.00 56.40  ? 73  GLU A C   1 
+ATOM   509  O O   . GLU A 1 73  ? -21.791 27.303 1.789   1.00 55.38  ? 73  GLU A O   1 
+ATOM   510  C CB  . GLU A 1 73  ? -21.320 28.165 -0.793  1.00 66.40  ? 73  GLU A CB  1 
+ATOM   511  C CG  . GLU A 1 73  ? -20.931 28.828 -2.104  1.00 75.15  ? 73  GLU A CG  1 
+ATOM   512  C CD  . GLU A 1 73  ? -20.685 27.866 -3.242  1.00 78.36  ? 73  GLU A CD  1 
+ATOM   513  O OE1 . GLU A 1 73  ? -20.648 26.638 -3.020  1.00 81.49  ? 73  GLU A OE1 1 
+ATOM   514  O OE2 . GLU A 1 73  ? -20.526 28.348 -4.388  1.00 82.19  ? 73  GLU A OE2 1 
+ATOM   515  N N   . ASN A 1 74  ? -22.369 29.285 2.609   1.00 54.69  ? 74  ASN A N   1 
+ATOM   516  C CA  . ASN A 1 74  ? -22.512 28.904 3.991   1.00 54.24  ? 74  ASN A CA  1 
+ATOM   517  C C   . ASN A 1 74  ? -21.348 28.144 4.609   1.00 52.08  ? 74  ASN A C   1 
+ATOM   518  O O   . ASN A 1 74  ? -21.538 27.278 5.469   1.00 51.95  ? 74  ASN A O   1 
+ATOM   519  C CB  . ASN A 1 74  ? -23.837 28.144 4.192   1.00 55.62  ? 74  ASN A CB  1 
+ATOM   520  C CG  . ASN A 1 74  ? -24.682 28.853 5.243   1.00 55.51  ? 74  ASN A CG  1 
+ATOM   521  O OD1 . ASN A 1 74  ? -25.295 29.885 4.979   1.00 56.97  ? 74  ASN A OD1 1 
+ATOM   522  N ND2 . ASN A 1 74  ? -24.700 28.295 6.448   1.00 57.68  ? 74  ASN A ND2 1 
+ATOM   523  N N   . LYS A 1 75  ? -20.120 28.491 4.250   1.00 51.46  ? 75  LYS A N   1 
+ATOM   524  C CA  . LYS A 1 75  ? -18.896 27.928 4.801   1.00 50.40  ? 75  LYS A CA  1 
+ATOM   525  C C   . LYS A 1 75  ? -17.860 29.046 4.964   1.00 43.79  ? 75  LYS A C   1 
+ATOM   526  O O   . LYS A 1 75  ? -18.012 30.120 4.383   1.00 42.55  ? 75  LYS A O   1 
+ATOM   527  C CB  . LYS A 1 75  ? -18.337 26.757 4.011   1.00 57.58  ? 75  LYS A CB  1 
+ATOM   528  C CG  . LYS A 1 75  ? -18.629 26.687 2.524   1.00 65.14  ? 75  LYS A CG  1 
+ATOM   529  C CD  . LYS A 1 75  ? -19.126 25.308 2.116   1.00 71.45  ? 75  LYS A CD  1 
+ATOM   530  C CE  . LYS A 1 75  ? -18.445 24.793 0.862   1.00 74.92  ? 75  LYS A CE  1 
+ATOM   531  N NZ  . LYS A 1 75  ? -17.406 23.769 1.171   1.00 76.91  ? 75  LYS A NZ  1 
+ATOM   532  N N   . LEU A 1 76  ? -16.817 28.820 5.750   1.00 38.12  ? 76  LEU A N   1 
+ATOM   533  C CA  . LEU A 1 76  ? -15.806 29.820 6.056   1.00 32.26  ? 76  LEU A CA  1 
+ATOM   534  C C   . LEU A 1 76  ? -14.385 29.550 5.599   1.00 28.81  ? 76  LEU A C   1 
+ATOM   535  O O   . LEU A 1 76  ? -13.802 28.494 5.841   1.00 29.14  ? 76  LEU A O   1 
+ATOM   536  C CB  . LEU A 1 76  ? -15.772 30.020 7.583   1.00 31.42  ? 76  LEU A CB  1 
+ATOM   537  C CG  . LEU A 1 76  ? -15.298 31.367 8.119   1.00 30.87  ? 76  LEU A CG  1 
+ATOM   538  C CD1 . LEU A 1 76  ? -16.021 32.531 7.462   1.00 30.73  ? 76  LEU A CD1 1 
+ATOM   539  C CD2 . LEU A 1 76  ? -15.473 31.419 9.628   1.00 30.79  ? 76  LEU A CD2 1 
+ATOM   540  N N   . TYR A 1 77  ? -13.774 30.516 4.920   1.00 25.56  ? 77  TYR A N   1 
+ATOM   541  C CA  . TYR A 1 77  ? -12.409 30.431 4.433   1.00 24.41  ? 77  TYR A CA  1 
+ATOM   542  C C   . TYR A 1 77  ? -11.575 31.605 4.945   1.00 22.53  ? 77  TYR A C   1 
+ATOM   543  O O   . TYR A 1 77  ? -12.001 32.757 4.824   1.00 20.98  ? 77  TYR A O   1 
+ATOM   544  C CB  . TYR A 1 77  ? -12.312 30.412 2.918   1.00 27.42  ? 77  TYR A CB  1 
+ATOM   545  C CG  . TYR A 1 77  ? -12.924 29.243 2.179   1.00 30.30  ? 77  TYR A CG  1 
+ATOM   546  C CD1 . TYR A 1 77  ? -14.273 29.233 1.851   1.00 31.66  ? 77  TYR A CD1 1 
+ATOM   547  C CD2 . TYR A 1 77  ? -12.149 28.167 1.782   1.00 31.57  ? 77  TYR A CD2 1 
+ATOM   548  C CE1 . TYR A 1 77  ? -14.826 28.171 1.157   1.00 34.02  ? 77  TYR A CE1 1 
+ATOM   549  C CE2 . TYR A 1 77  ? -12.696 27.105 1.089   1.00 33.92  ? 77  TYR A CE2 1 
+ATOM   550  C CZ  . TYR A 1 77  ? -14.037 27.109 0.781   1.00 33.87  ? 77  TYR A CZ  1 
+ATOM   551  O OH  . TYR A 1 77  ? -14.601 26.068 0.087   1.00 36.31  ? 77  TYR A OH  1 
+ATOM   552  N N   . LEU A 1 78  ? -10.406 31.325 5.528   1.00 20.23  ? 78  LEU A N   1 
+ATOM   553  C CA  . LEU A 1 78  ? -9.556  32.416 6.018   1.00 17.52  ? 78  LEU A CA  1 
+ATOM   554  C C   . LEU A 1 78  ? -8.333  32.536 5.113   1.00 16.78  ? 78  LEU A C   1 
+ATOM   555  O O   . LEU A 1 78  ? -7.628  31.545 4.890   1.00 15.48  ? 78  LEU A O   1 
+ATOM   556  C CB  . LEU A 1 78  ? -9.122  32.275 7.473   1.00 18.12  ? 78  LEU A CB  1 
+ATOM   557  C CG  . LEU A 1 78  ? -10.181 31.869 8.510   1.00 18.65  ? 78  LEU A CG  1 
+ATOM   558  C CD1 . LEU A 1 78  ? -9.545  31.720 9.892   1.00 18.16  ? 78  LEU A CD1 1 
+ATOM   559  C CD2 . LEU A 1 78  ? -11.293 32.911 8.553   1.00 19.07  ? 78  LEU A CD2 1 
+ATOM   560  N N   . VAL A 1 79  ? -8.085  33.759 4.636   1.00 14.49  ? 79  VAL A N   1 
+ATOM   561  C CA  . VAL A 1 79  ? -6.961  33.995 3.738   1.00 14.06  ? 79  VAL A CA  1 
+ATOM   562  C C   . VAL A 1 79  ? -5.856  34.720 4.494   1.00 14.31  ? 79  VAL A C   1 
+ATOM   563  O O   . VAL A 1 79  ? -6.047  35.867 4.906   1.00 12.56  ? 79  VAL A O   1 
+ATOM   564  C CB  . VAL A 1 79  ? -7.357  34.827 2.491   1.00 13.63  ? 79  VAL A CB  1 
+ATOM   565  C CG1 . VAL A 1 79  ? -6.240  34.772 1.461   1.00 12.31  ? 79  VAL A CG1 1 
+ATOM   566  C CG2 . VAL A 1 79  ? -8.664  34.332 1.878   1.00 12.77  ? 79  VAL A CG2 1 
+ATOM   567  N N   . PHE A 1 80  ? -4.734  34.055 4.713   1.00 14.56  ? 80  PHE A N   1 
+ATOM   568  C CA  . PHE A 1 80  ? -3.640  34.658 5.465   1.00 14.83  ? 80  PHE A CA  1 
+ATOM   569  C C   . PHE A 1 80  ? -2.442  34.960 4.572   1.00 15.97  ? 80  PHE A C   1 
+ATOM   570  O O   . PHE A 1 80  ? -2.281  34.367 3.496   1.00 17.68  ? 80  PHE A O   1 
+ATOM   571  C CB  . PHE A 1 80  ? -3.118  33.696 6.559   1.00 13.86  ? 80  PHE A CB  1 
+ATOM   572  C CG  . PHE A 1 80  ? -4.065  33.393 7.673   1.00 14.78  ? 80  PHE A CG  1 
+ATOM   573  C CD1 . PHE A 1 80  ? -4.151  34.245 8.765   1.00 15.42  ? 80  PHE A CD1 1 
+ATOM   574  C CD2 . PHE A 1 80  ? -4.876  32.260 7.668   1.00 16.60  ? 80  PHE A CD2 1 
+ATOM   575  C CE1 . PHE A 1 80  ? -5.016  33.980 9.803   1.00 14.62  ? 80  PHE A CE1 1 
+ATOM   576  C CE2 . PHE A 1 80  ? -5.757  31.992 8.704   1.00 15.32  ? 80  PHE A CE2 1 
+ATOM   577  C CZ  . PHE A 1 80  ? -5.823  32.867 9.769   1.00 15.09  ? 80  PHE A CZ  1 
+ATOM   578  N N   . GLU A 1 81  ? -1.514  35.763 5.083   1.00 16.21  ? 81  GLU A N   1 
+ATOM   579  C CA  . GLU A 1 81  ? -0.226  35.955 4.420   1.00 17.36  ? 81  GLU A CA  1 
+ATOM   580  C C   . GLU A 1 81  ? 0.526   34.624 4.486   1.00 17.14  ? 81  GLU A C   1 
+ATOM   581  O O   . GLU A 1 81  ? 0.245   33.785 5.361   1.00 17.83  ? 81  GLU A O   1 
+ATOM   582  C CB  . GLU A 1 81  ? 0.587   37.082 5.072   1.00 18.62  ? 81  GLU A CB  1 
+ATOM   583  C CG  . GLU A 1 81  ? 0.860   36.850 6.540   1.00 19.24  ? 81  GLU A CG  1 
+ATOM   584  C CD  . GLU A 1 81  ? 1.973   37.707 7.115   1.00 20.09  ? 81  GLU A CD  1 
+ATOM   585  O OE1 . GLU A 1 81  ? 2.962   37.996 6.419   1.00 22.28  ? 81  GLU A OE1 1 
+ATOM   586  O OE2 . GLU A 1 81  ? 1.874   38.145 8.276   1.00 18.23  ? 81  GLU A OE2 1 
+ATOM   587  N N   . PHE A 1 82  ? 1.431   34.364 3.563   1.00 16.14  ? 82  PHE A N   1 
+ATOM   588  C CA  . PHE A 1 82  ? 2.169   33.109 3.484   1.00 16.91  ? 82  PHE A CA  1 
+ATOM   589  C C   . PHE A 1 82  ? 3.569   33.274 4.059   1.00 18.74  ? 82  PHE A C   1 
+ATOM   590  O O   . PHE A 1 82  ? 4.230   34.237 3.688   1.00 19.49  ? 82  PHE A O   1 
+ATOM   591  C CB  . PHE A 1 82  ? 2.257   32.667 2.025   1.00 15.88  ? 82  PHE A CB  1 
+ATOM   592  C CG  . PHE A 1 82  ? 2.942   31.363 1.743   1.00 14.30  ? 82  PHE A CG  1 
+ATOM   593  C CD1 . PHE A 1 82  ? 2.529   30.190 2.344   1.00 14.49  ? 82  PHE A CD1 1 
+ATOM   594  C CD2 . PHE A 1 82  ? 4.009   31.313 0.857   1.00 14.46  ? 82  PHE A CD2 1 
+ATOM   595  C CE1 . PHE A 1 82  ? 3.169   28.996 2.064   1.00 14.55  ? 82  PHE A CE1 1 
+ATOM   596  C CE2 . PHE A 1 82  ? 4.656   30.121 0.582   1.00 14.02  ? 82  PHE A CE2 1 
+ATOM   597  C CZ  . PHE A 1 82  ? 4.225   28.950 1.185   1.00 14.15  ? 82  PHE A CZ  1 
+ATOM   598  N N   . LEU A 1 83  ? 3.996   32.392 4.962   1.00 20.55  ? 83  LEU A N   1 
+ATOM   599  C CA  . LEU A 1 83  ? 5.344   32.505 5.521   1.00 22.31  ? 83  LEU A CA  1 
+ATOM   600  C C   . LEU A 1 83  ? 6.227   31.328 5.125   1.00 22.66  ? 83  LEU A C   1 
+ATOM   601  O O   . LEU A 1 83  ? 5.822   30.530 4.291   1.00 23.34  ? 83  LEU A O   1 
+ATOM   602  C CB  . LEU A 1 83  ? 5.306   32.670 7.042   1.00 23.81  ? 83  LEU A CB  1 
+ATOM   603  C CG  . LEU A 1 83  ? 5.140   34.130 7.517   1.00 24.72  ? 83  LEU A CG  1 
+ATOM   604  C CD1 . LEU A 1 83  ? 3.675   34.392 7.816   1.00 24.52  ? 83  LEU A CD1 1 
+ATOM   605  C CD2 . LEU A 1 83  ? 5.977   34.384 8.767   1.00 26.11  ? 83  LEU A CD2 1 
+ATOM   606  N N   . HIS A 1 84  ? 7.419   31.196 5.707   1.00 21.21  ? 84  HIS A N   1 
+ATOM   607  C CA  . HIS A 1 84  ? 8.362   30.157 5.354   1.00 20.33  ? 84  HIS A CA  1 
+ATOM   608  C C   . HIS A 1 84  ? 8.092   28.795 5.965   1.00 19.56  ? 84  HIS A C   1 
+ATOM   609  O O   . HIS A 1 84  ? 8.016   27.817 5.208   1.00 17.72  ? 84  HIS A O   1 
+ATOM   610  C CB  . HIS A 1 84  ? 9.804   30.591 5.681   1.00 21.98  ? 84  HIS A CB  1 
+ATOM   611  C CG  . HIS A 1 84  ? 10.823  29.733 4.988   1.00 24.61  ? 84  HIS A CG  1 
+ATOM   612  N ND1 . HIS A 1 84  ? 11.009  29.736 3.617   1.00 26.25  ? 84  HIS A ND1 1 
+ATOM   613  C CD2 . HIS A 1 84  ? 11.694  28.821 5.485   1.00 25.31  ? 84  HIS A CD2 1 
+ATOM   614  C CE1 . HIS A 1 84  ? 11.958  28.866 3.338   1.00 26.40  ? 84  HIS A CE1 1 
+ATOM   615  N NE2 . HIS A 1 84  ? 12.400  28.290 4.430   1.00 25.81  ? 84  HIS A NE2 1 
+ATOM   616  N N   . GLN A 1 85  ? 7.957   28.690 7.285   1.00 18.51  ? 85  GLN A N   1 
+ATOM   617  C CA  . GLN A 1 85  ? 7.701   27.400 7.934   1.00 19.10  ? 85  GLN A CA  1 
+ATOM   618  C C   . GLN A 1 85  ? 7.374   27.629 9.411   1.00 18.06  ? 85  GLN A C   1 
+ATOM   619  O O   . GLN A 1 85  ? 7.475   28.774 9.864   1.00 16.47  ? 85  GLN A O   1 
+ATOM   620  C CB  . GLN A 1 85  ? 8.923   26.479 7.825   1.00 20.72  ? 85  GLN A CB  1 
+ATOM   621  C CG  . GLN A 1 85  ? 10.150  27.038 8.527   1.00 25.26  ? 85  GLN A CG  1 
+ATOM   622  C CD  . GLN A 1 85  ? 11.416  26.224 8.467   1.00 27.61  ? 85  GLN A CD  1 
+ATOM   623  O OE1 . GLN A 1 85  ? 12.221  26.180 9.405   1.00 28.17  ? 85  GLN A OE1 1 
+ATOM   624  N NE2 . GLN A 1 85  ? 11.685  25.537 7.366   1.00 28.87  ? 85  GLN A NE2 1 
+ATOM   625  N N   . ASP A 1 86  ? 7.024   26.580 10.147  1.00 16.95  ? 86  ASP A N   1 
+ATOM   626  C CA  . ASP A 1 86  ? 6.737   26.781 11.576  1.00 18.58  ? 86  ASP A CA  1 
+ATOM   627  C C   . ASP A 1 86  ? 8.006   26.646 12.411  1.00 17.20  ? 86  ASP A C   1 
+ATOM   628  O O   . ASP A 1 86  ? 9.062   26.192 11.953  1.00 16.04  ? 86  ASP A O   1 
+ATOM   629  C CB  . ASP A 1 86  ? 5.596   25.899 12.062  1.00 19.31  ? 86  ASP A CB  1 
+ATOM   630  C CG  . ASP A 1 86  ? 5.862   24.411 12.063  1.00 21.17  ? 86  ASP A CG  1 
+ATOM   631  O OD1 . ASP A 1 86  ? 6.977   23.980 12.384  1.00 23.14  ? 86  ASP A OD1 1 
+ATOM   632  O OD2 . ASP A 1 86  ? 4.963   23.603 11.741  1.00 22.00  ? 86  ASP A OD2 1 
+ATOM   633  N N   . LEU A 1 87  ? 7.906   27.062 13.675  1.00 17.81  ? 87  LEU A N   1 
+ATOM   634  C CA  . LEU A 1 87  ? 9.018   27.020 14.608  1.00 17.36  ? 87  LEU A CA  1 
+ATOM   635  C C   . LEU A 1 87  ? 9.388   25.586 14.971  1.00 17.78  ? 87  LEU A C   1 
+ATOM   636  O O   . LEU A 1 87  ? 10.564  25.307 15.166  1.00 17.78  ? 87  LEU A O   1 
+ATOM   637  C CB  . LEU A 1 87  ? 8.701   27.805 15.896  1.00 18.59  ? 87  LEU A CB  1 
+ATOM   638  C CG  . LEU A 1 87  ? 9.841   27.878 16.914  1.00 19.17  ? 87  LEU A CG  1 
+ATOM   639  C CD1 . LEU A 1 87  ? 11.037  28.613 16.326  1.00 19.30  ? 87  LEU A CD1 1 
+ATOM   640  C CD2 . LEU A 1 87  ? 9.432   28.570 18.207  1.00 20.29  ? 87  LEU A CD2 1 
+ATOM   641  N N   . LYS A 1 88  ? 8.416   24.694 15.080  1.00 19.63  ? 88  LYS A N   1 
+ATOM   642  C CA  . LYS A 1 88  ? 8.682   23.290 15.377  1.00 21.60  ? 88  LYS A CA  1 
+ATOM   643  C C   . LYS A 1 88  ? 9.635   22.702 14.337  1.00 20.93  ? 88  LYS A C   1 
+ATOM   644  O O   . LYS A 1 88  ? 10.606  22.030 14.698  1.00 20.27  ? 88  LYS A O   1 
+ATOM   645  C CB  . LYS A 1 88  ? 7.392   22.475 15.429  1.00 22.34  ? 88  LYS A CB  1 
+ATOM   646  C CG  . LYS A 1 88  ? 7.588   20.987 15.643  1.00 25.22  ? 88  LYS A CG  1 
+ATOM   647  C CD  . LYS A 1 88  ? 8.218   20.664 16.978  1.00 27.26  ? 88  LYS A CD  1 
+ATOM   648  C CE  . LYS A 1 88  ? 8.198   19.168 17.255  1.00 29.38  ? 88  LYS A CE  1 
+ATOM   649  N NZ  . LYS A 1 88  ? 9.024   18.805 18.447  1.00 29.99  ? 88  LYS A NZ  1 
+ATOM   650  N N   . LYS A 1 89  ? 9.368   22.962 13.052  1.00 20.44  ? 89  LYS A N   1 
+ATOM   651  C CA  . LYS A 1 89  ? 10.254  22.452 12.006  1.00 20.13  ? 89  LYS A CA  1 
+ATOM   652  C C   . LYS A 1 89  ? 11.659  23.010 12.223  1.00 19.30  ? 89  LYS A C   1 
+ATOM   653  O O   . LYS A 1 89  ? 12.634  22.268 12.202  1.00 18.52  ? 89  LYS A O   1 
+ATOM   654  C CB  . LYS A 1 89  ? 9.732   22.782 10.610  1.00 21.55  ? 89  LYS A CB  1 
+ATOM   655  C CG  . LYS A 1 89  ? 10.562  22.208 9.475   1.00 23.92  ? 89  LYS A CG  1 
+ATOM   656  C CD  . LYS A 1 89  ? 10.104  22.666 8.109   1.00 25.88  ? 89  LYS A CD  1 
+ATOM   657  C CE  . LYS A 1 89  ? 10.911  22.040 6.976   1.00 28.10  ? 89  LYS A CE  1 
+ATOM   658  N NZ  . LYS A 1 89  ? 9.988   21.563 5.902   1.00 27.75  ? 89  LYS A NZ  1 
+ATOM   659  N N   . PHE A 1 90  ? 11.787  24.315 12.462  1.00 18.34  ? 90  PHE A N   1 
+ATOM   660  C CA  . PHE A 1 90  ? 13.085  24.928 12.701  1.00 19.59  ? 90  PHE A CA  1 
+ATOM   661  C C   . PHE A 1 90  ? 13.797  24.344 13.919  1.00 19.92  ? 90  PHE A C   1 
+ATOM   662  O O   . PHE A 1 90  ? 14.969  23.990 13.831  1.00 20.38  ? 90  PHE A O   1 
+ATOM   663  C CB  . PHE A 1 90  ? 12.928  26.444 12.818  1.00 20.41  ? 90  PHE A CB  1 
+ATOM   664  C CG  . PHE A 1 90  ? 14.237  27.183 12.879  1.00 21.49  ? 90  PHE A CG  1 
+ATOM   665  C CD1 . PHE A 1 90  ? 15.024  27.295 11.752  1.00 21.39  ? 90  PHE A CD1 1 
+ATOM   666  C CD2 . PHE A 1 90  ? 14.668  27.771 14.051  1.00 21.70  ? 90  PHE A CD2 1 
+ATOM   667  C CE1 . PHE A 1 90  ? 16.225  27.970 11.788  1.00 22.60  ? 90  PHE A CE1 1 
+ATOM   668  C CE2 . PHE A 1 90  ? 15.877  28.449 14.094  1.00 22.45  ? 90  PHE A CE2 1 
+ATOM   669  C CZ  . PHE A 1 90  ? 16.654  28.560 12.961  1.00 22.55  ? 90  PHE A CZ  1 
+ATOM   670  N N   . MET A 1 91  ? 13.119  24.172 15.045  1.00 20.65  ? 91  MET A N   1 
+ATOM   671  C CA  . MET A 1 91  ? 13.680  23.585 16.253  1.00 22.03  ? 91  MET A CA  1 
+ATOM   672  C C   . MET A 1 91  ? 14.149  22.152 15.999  1.00 23.82  ? 91  MET A C   1 
+ATOM   673  O O   . MET A 1 91  ? 15.228  21.730 16.438  1.00 23.44  ? 91  MET A O   1 
+ATOM   674  C CB  . MET A 1 91  ? 12.647  23.606 17.386  1.00 20.81  ? 91  MET A CB  1 
+ATOM   675  C CG  . MET A 1 91  ? 12.525  24.939 18.098  1.00 19.13  ? 91  MET A CG  1 
+ATOM   676  S SD  . MET A 1 91  ? 10.987  25.202 18.990  1.00 18.35  ? 91  MET A SD  1 
+ATOM   677  C CE  . MET A 1 91  ? 11.275  24.389 20.552  1.00 18.83  ? 91  MET A CE  1 
+ATOM   678  N N   . ASP A 1 92  ? 13.353  21.393 15.254  1.00 25.85  ? 92  ASP A N   1 
+ATOM   679  C CA  . ASP A 1 92  ? 13.726  20.044 14.848  1.00 28.64  ? 92  ASP A CA  1 
+ATOM   680  C C   . ASP A 1 92  ? 14.988  20.082 13.991  1.00 30.05  ? 92  ASP A C   1 
+ATOM   681  O O   . ASP A 1 92  ? 15.922  19.337 14.287  1.00 31.10  ? 92  ASP A O   1 
+ATOM   682  C CB  . ASP A 1 92  ? 12.586  19.348 14.103  1.00 28.00  ? 92  ASP A CB  1 
+ATOM   683  C CG  . ASP A 1 92  ? 11.518  18.816 15.034  1.00 27.70  ? 92  ASP A CG  1 
+ATOM   684  O OD1 . ASP A 1 92  ? 11.690  18.842 16.268  1.00 27.96  ? 92  ASP A OD1 1 
+ATOM   685  O OD2 . ASP A 1 92  ? 10.444  18.364 14.590  1.00 28.29  ? 92  ASP A OD2 1 
+ATOM   686  N N   . ALA A 1 93  ? 15.054  20.985 13.015  1.00 31.99  ? 93  ALA A N   1 
+ATOM   687  C CA  . ALA A 1 93  ? 16.218  21.061 12.139  1.00 33.92  ? 93  ALA A CA  1 
+ATOM   688  C C   . ALA A 1 93  ? 17.480  21.492 12.871  1.00 34.56  ? 93  ALA A C   1 
+ATOM   689  O O   . ALA A 1 93  ? 18.583  21.029 12.563  1.00 33.89  ? 93  ALA A O   1 
+ATOM   690  C CB  . ALA A 1 93  ? 15.938  21.984 10.952  1.00 33.04  ? 93  ALA A CB  1 
+ATOM   691  N N   . SER A 1 94  ? 17.349  22.378 13.856  1.00 35.92  ? 94  SER A N   1 
+ATOM   692  C CA  . SER A 1 94  ? 18.470  22.907 14.612  1.00 36.28  ? 94  SER A CA  1 
+ATOM   693  C C   . SER A 1 94  ? 18.849  22.067 15.821  1.00 36.94  ? 94  SER A C   1 
+ATOM   694  O O   . SER A 1 94  ? 19.759  22.412 16.586  1.00 36.92  ? 94  SER A O   1 
+ATOM   695  C CB  . SER A 1 94  ? 18.141  24.320 15.129  1.00 35.48  ? 94  SER A CB  1 
+ATOM   696  O OG  . SER A 1 94  ? 17.376  25.071 14.217  1.00 34.36  ? 94  SER A OG  1 
+ATOM   697  N N   . ALA A 1 95  ? 18.194  20.937 16.029  1.00 38.01  ? 95  ALA A N   1 
+ATOM   698  C CA  . ALA A 1 95  ? 18.374  20.092 17.192  1.00 39.22  ? 95  ALA A CA  1 
+ATOM   699  C C   . ALA A 1 95  ? 19.774  19.585 17.502  1.00 40.06  ? 95  ALA A C   1 
+ATOM   700  O O   . ALA A 1 95  ? 20.037  19.319 18.691  1.00 39.04  ? 95  ALA A O   1 
+ATOM   701  C CB  . ALA A 1 95  ? 17.416  18.898 17.139  1.00 39.56  ? 95  ALA A CB  1 
+ATOM   702  N N   . LEU A 1 96  ? 20.668  19.442 16.536  1.00 41.09  ? 96  LEU A N   1 
+ATOM   703  C CA  . LEU A 1 96  ? 22.014  18.957 16.814  1.00 42.40  ? 96  LEU A CA  1 
+ATOM   704  C C   . LEU A 1 96  ? 22.974  20.021 17.323  1.00 41.74  ? 96  LEU A C   1 
+ATOM   705  O O   . LEU A 1 96  ? 23.882  19.675 18.081  1.00 41.72  ? 96  LEU A O   1 
+ATOM   706  C CB  . LEU A 1 96  ? 22.561  18.276 15.558  1.00 43.48  ? 96  LEU A CB  1 
+ATOM   707  C CG  . LEU A 1 96  ? 22.699  16.754 15.586  1.00 44.00  ? 96  LEU A CG  1 
+ATOM   708  C CD1 . LEU A 1 96  ? 21.529  16.060 16.273  1.00 44.14  ? 96  LEU A CD1 1 
+ATOM   709  C CD2 . LEU A 1 96  ? 22.866  16.222 14.163  1.00 45.11  ? 96  LEU A CD2 1 
+ATOM   710  N N   . THR A 1 97  ? 22.791  21.280 16.943  1.00 41.24  ? 97  THR A N   1 
+ATOM   711  C CA  . THR A 1 97  ? 23.653  22.354 17.413  1.00 40.90  ? 97  THR A CA  1 
+ATOM   712  C C   . THR A 1 97  ? 22.905  23.349 18.289  1.00 37.96  ? 97  THR A C   1 
+ATOM   713  O O   . THR A 1 97  ? 23.552  24.064 19.049  1.00 38.25  ? 97  THR A O   1 
+ATOM   714  C CB  . THR A 1 97  ? 24.266  23.142 16.241  1.00 42.93  ? 97  THR A CB  1 
+ATOM   715  O OG1 . THR A 1 97  ? 24.534  22.213 15.178  1.00 44.98  ? 97  THR A OG1 1 
+ATOM   716  C CG2 . THR A 1 97  ? 25.555  23.836 16.665  1.00 44.34  ? 97  THR A CG2 1 
+ATOM   717  N N   . GLY A 1 98  ? 21.585  23.376 18.162  1.00 34.19  ? 98  GLY A N   1 
+ATOM   718  C CA  . GLY A 1 98  ? 20.775  24.310 18.942  1.00 30.40  ? 98  GLY A CA  1 
+ATOM   719  C C   . GLY A 1 98  ? 20.717  25.688 18.292  1.00 27.02  ? 98  GLY A C   1 
+ATOM   720  O O   . GLY A 1 98  ? 21.665  26.091 17.611  1.00 25.91  ? 98  GLY A O   1 
+ATOM   721  N N   . ILE A 1 99  ? 19.620  26.401 18.507  1.00 23.92  ? 99  ILE A N   1 
+ATOM   722  C CA  . ILE A 1 99  ? 19.447  27.738 17.961  1.00 22.92  ? 99  ILE A CA  1 
+ATOM   723  C C   . ILE A 1 99  ? 20.378  28.706 18.671  1.00 22.20  ? 99  ILE A C   1 
+ATOM   724  O O   . ILE A 1 99  ? 20.451  28.744 19.896  1.00 21.96  ? 99  ILE A O   1 
+ATOM   725  C CB  . ILE A 1 99  ? 17.985  28.218 18.080  1.00 22.59  ? 99  ILE A CB  1 
+ATOM   726  C CG1 . ILE A 1 99  ? 17.074  27.300 17.262  1.00 23.22  ? 99  ILE A CG1 1 
+ATOM   727  C CG2 . ILE A 1 99  ? 17.839  29.652 17.574  1.00 23.39  ? 99  ILE A CG2 1 
+ATOM   728  C CD1 . ILE A 1 99  ? 15.586  27.556 17.420  1.00 23.52  ? 99  ILE A CD1 1 
+ATOM   729  N N   . PRO A 1 100 ? 21.118  29.508 17.917  1.00 21.86  ? 100 PRO A N   1 
+ATOM   730  C CA  . PRO A 1 100 ? 22.015  30.492 18.488  1.00 21.72  ? 100 PRO A CA  1 
+ATOM   731  C C   . PRO A 1 100 ? 21.300  31.297 19.560  1.00 21.24  ? 100 PRO A C   1 
+ATOM   732  O O   . PRO A 1 100 ? 20.162  31.721 19.325  1.00 21.86  ? 100 PRO A O   1 
+ATOM   733  C CB  . PRO A 1 100 ? 22.439  31.350 17.291  1.00 21.48  ? 100 PRO A CB  1 
+ATOM   734  C CG  . PRO A 1 100 ? 22.304  30.439 16.114  1.00 21.77  ? 100 PRO A CG  1 
+ATOM   735  C CD  . PRO A 1 100 ? 21.111  29.554 16.431  1.00 22.45  ? 100 PRO A CD  1 
+ATOM   736  N N   . LEU A 1 101 ? 21.979  31.659 20.651  1.00 20.26  ? 101 LEU A N   1 
+ATOM   737  C CA  . LEU A 1 101 ? 21.351  32.449 21.704  1.00 19.76  ? 101 LEU A CA  1 
+ATOM   738  C C   . LEU A 1 101 ? 20.745  33.760 21.256  1.00 17.95  ? 101 LEU A C   1 
+ATOM   739  O O   . LEU A 1 101 ? 19.601  34.075 21.608  1.00 15.98  ? 101 LEU A O   1 
+ATOM   740  C CB  . LEU A 1 101 ? 22.258  32.681 22.921  1.00 21.77  ? 101 LEU A CB  1 
+ATOM   741  C CG  . LEU A 1 101 ? 21.581  33.501 24.042  1.00 23.26  ? 101 LEU A CG  1 
+ATOM   742  C CD1 . LEU A 1 101 ? 20.636  32.623 24.846  1.00 24.41  ? 101 LEU A CD1 1 
+ATOM   743  C CD2 . LEU A 1 101 ? 22.618  34.133 24.960  1.00 24.86  ? 101 LEU A CD2 1 
+ATOM   744  N N   . PRO A 1 102 ? 21.440  34.555 20.458  1.00 18.31  ? 102 PRO A N   1 
+ATOM   745  C CA  . PRO A 1 102 ? 20.914  35.821 19.957  1.00 18.08  ? 102 PRO A CA  1 
+ATOM   746  C C   . PRO A 1 102 ? 19.634  35.676 19.152  1.00 16.41  ? 102 PRO A C   1 
+ATOM   747  O O   . PRO A 1 102 ? 18.828  36.600 19.118  1.00 16.48  ? 102 PRO A O   1 
+ATOM   748  C CB  . PRO A 1 102 ? 22.053  36.373 19.090  1.00 18.71  ? 102 PRO A CB  1 
+ATOM   749  C CG  . PRO A 1 102 ? 23.284  35.728 19.647  1.00 18.54  ? 102 PRO A CG  1 
+ATOM   750  C CD  . PRO A 1 102 ? 22.842  34.331 20.003  1.00 18.55  ? 102 PRO A CD  1 
+ATOM   751  N N   . LEU A 1 103 ? 19.406  34.540 18.505  1.00 16.01  ? 103 LEU A N   1 
+ATOM   752  C CA  . LEU A 1 103 ? 18.192  34.292 17.725  1.00 16.02  ? 103 LEU A CA  1 
+ATOM   753  C C   . LEU A 1 103 ? 17.053  33.862 18.648  1.00 14.62  ? 103 LEU A C   1 
+ATOM   754  O O   . LEU A 1 103 ? 15.903  34.257 18.442  1.00 14.13  ? 103 LEU A O   1 
+ATOM   755  C CB  . LEU A 1 103 ? 18.451  33.256 16.621  1.00 14.93  ? 103 LEU A CB  1 
+ATOM   756  C CG  . LEU A 1 103 ? 17.304  32.961 15.654  1.00 15.27  ? 103 LEU A CG  1 
+ATOM   757  C CD1 . LEU A 1 103 ? 16.812  34.222 14.955  1.00 14.60  ? 103 LEU A CD1 1 
+ATOM   758  C CD2 . LEU A 1 103 ? 17.726  31.930 14.599  1.00 14.18  ? 103 LEU A CD2 1 
+ATOM   759  N N   . ILE A 1 104 ? 17.379  33.096 19.692  1.00 12.77  ? 104 ILE A N   1 
+ATOM   760  C CA  . ILE A 1 104 ? 16.367  32.683 20.677  1.00 11.72  ? 104 ILE A CA  1 
+ATOM   761  C C   . ILE A 1 104 ? 15.853  33.974 21.325  1.00 11.90  ? 104 ILE A C   1 
+ATOM   762  O O   . ILE A 1 104 ? 14.669  34.238 21.459  1.00 10.78  ? 104 ILE A O   1 
+ATOM   763  C CB  . ILE A 1 104 ? 16.971  31.775 21.752  1.00 12.20  ? 104 ILE A CB  1 
+ATOM   764  C CG1 . ILE A 1 104 ? 17.452  30.453 21.133  1.00 13.11  ? 104 ILE A CG1 1 
+ATOM   765  C CG2 . ILE A 1 104 ? 16.014  31.515 22.921  1.00 12.58  ? 104 ILE A CG2 1 
+ATOM   766  C CD1 . ILE A 1 104 ? 18.286  29.596 22.073  1.00 11.17  ? 104 ILE A CD1 1 
+ATOM   767  N N   . LYS A 1 105 ? 16.793  34.826 21.708  1.00 12.15  ? 105 LYS A N   1 
+ATOM   768  C CA  . LYS A 1 105 ? 16.481  36.118 22.327  1.00 14.40  ? 105 LYS A CA  1 
+ATOM   769  C C   . LYS A 1 105 ? 15.622  36.969 21.400  1.00 13.24  ? 105 LYS A C   1 
+ATOM   770  O O   . LYS A 1 105 ? 14.613  37.513 21.828  1.00 12.88  ? 105 LYS A O   1 
+ATOM   771  C CB  . LYS A 1 105 ? 17.769  36.837 22.715  1.00 15.83  ? 105 LYS A CB  1 
+ATOM   772  C CG  . LYS A 1 105 ? 17.587  37.930 23.759  1.00 17.04  ? 105 LYS A CG  1 
+ATOM   773  C CD  . LYS A 1 105 ? 18.940  38.480 24.214  1.00 17.70  ? 105 LYS A CD  1 
+ATOM   774  C CE  . LYS A 1 105 ? 19.680  37.527 25.144  1.00 16.88  ? 105 LYS A CE  1 
+ATOM   775  N NZ  . LYS A 1 105 ? 20.719  38.243 25.929  1.00 16.81  ? 105 LYS A NZ  1 
+ATOM   776  N N   . SER A 1 106 ? 16.011  37.075 20.120  1.00 12.86  ? 106 SER A N   1 
+ATOM   777  C CA  . SER A 1 106 ? 15.231  37.816 19.155  1.00 12.93  ? 106 SER A CA  1 
+ATOM   778  C C   . SER A 1 106 ? 13.783  37.306 19.044  1.00 12.14  ? 106 SER A C   1 
+ATOM   779  O O   . SER A 1 106 ? 12.839  38.090 19.028  1.00 10.77  ? 106 SER A O   1 
+ATOM   780  C CB  . SER A 1 106 ? 15.845  37.679 17.745  1.00 12.64  ? 106 SER A CB  1 
+ATOM   781  O OG  . SER A 1 106 ? 14.979  38.388 16.859  1.00 13.85  ? 106 SER A OG  1 
+ATOM   782  N N   . TYR A 1 107 ? 13.621  35.992 18.887  1.00 10.84  ? 107 TYR A N   1 
+ATOM   783  C CA  . TYR A 1 107 ? 12.303  35.391 18.752  1.00 11.94  ? 107 TYR A CA  1 
+ATOM   784  C C   . TYR A 1 107 ? 11.472  35.592 20.021  1.00 12.34  ? 107 TYR A C   1 
+ATOM   785  O O   . TYR A 1 107 ? 10.301  35.986 19.977  1.00 11.77  ? 107 TYR A O   1 
+ATOM   786  C CB  . TYR A 1 107 ? 12.432  33.890 18.436  1.00 12.00  ? 107 TYR A CB  1 
+ATOM   787  C CG  . TYR A 1 107 ? 12.785  33.540 17.000  1.00 14.32  ? 107 TYR A CG  1 
+ATOM   788  C CD1 . TYR A 1 107 ? 12.652  34.444 15.959  1.00 13.78  ? 107 TYR A CD1 1 
+ATOM   789  C CD2 . TYR A 1 107 ? 13.244  32.260 16.676  1.00 14.68  ? 107 TYR A CD2 1 
+ATOM   790  C CE1 . TYR A 1 107 ? 12.957  34.108 14.654  1.00 15.13  ? 107 TYR A CE1 1 
+ATOM   791  C CE2 . TYR A 1 107 ? 13.563  31.919 15.371  1.00 15.38  ? 107 TYR A CE2 1 
+ATOM   792  C CZ  . TYR A 1 107 ? 13.424  32.854 14.363  1.00 15.63  ? 107 TYR A CZ  1 
+ATOM   793  O OH  . TYR A 1 107 ? 13.741  32.513 13.057  1.00 17.03  ? 107 TYR A OH  1 
+ATOM   794  N N   . LEU A 1 108 ? 12.089  35.357 21.194  1.00 12.31  ? 108 LEU A N   1 
+ATOM   795  C CA  . LEU A 1 108 ? 11.343  35.566 22.446  1.00 13.25  ? 108 LEU A CA  1 
+ATOM   796  C C   . LEU A 1 108 ? 10.805  36.988 22.561  1.00 11.41  ? 108 LEU A C   1 
+ATOM   797  O O   . LEU A 1 108 ? 9.661   37.260 22.907  1.00 11.00  ? 108 LEU A O   1 
+ATOM   798  C CB  . LEU A 1 108 ? 12.211  35.226 23.663  1.00 12.53  ? 108 LEU A CB  1 
+ATOM   799  C CG  . LEU A 1 108 ? 11.536  35.414 25.032  1.00 13.76  ? 108 LEU A CG  1 
+ATOM   800  C CD1 . LEU A 1 108 ? 10.344  34.477 25.226  1.00 13.98  ? 108 LEU A CD1 1 
+ATOM   801  C CD2 . LEU A 1 108 ? 12.543  35.173 26.149  1.00 14.67  ? 108 LEU A CD2 1 
+ATOM   802  N N   . PHE A 1 109 ? 11.648  37.961 22.271  1.00 10.50  ? 109 PHE A N   1 
+ATOM   803  C CA  . PHE A 1 109 ? 11.331  39.369 22.357  1.00 11.21  ? 109 PHE A CA  1 
+ATOM   804  C C   . PHE A 1 109 ? 10.179  39.748 21.435  1.00 12.47  ? 109 PHE A C   1 
+ATOM   805  O O   . PHE A 1 109 ? 9.248   40.443 21.870  1.00 10.69  ? 109 PHE A O   1 
+ATOM   806  C CB  . PHE A 1 109 ? 12.592  40.179 22.069  1.00 11.47  ? 109 PHE A CB  1 
+ATOM   807  C CG  . PHE A 1 109 ? 12.432  41.660 22.265  1.00 12.11  ? 109 PHE A CG  1 
+ATOM   808  C CD1 . PHE A 1 109 ? 12.466  42.224 23.522  1.00 13.21  ? 109 PHE A CD1 1 
+ATOM   809  C CD2 . PHE A 1 109 ? 12.265  42.486 21.169  1.00 14.05  ? 109 PHE A CD2 1 
+ATOM   810  C CE1 . PHE A 1 109 ? 12.321  43.590 23.680  1.00 13.66  ? 109 PHE A CE1 1 
+ATOM   811  C CE2 . PHE A 1 109 ? 12.095  43.852 21.311  1.00 14.90  ? 109 PHE A CE2 1 
+ATOM   812  C CZ  . PHE A 1 109 ? 12.148  44.406 22.585  1.00 14.67  ? 109 PHE A CZ  1 
+ATOM   813  N N   . GLN A 1 110 ? 10.273  39.304 20.162  1.00 11.48  ? 110 GLN A N   1 
+ATOM   814  C CA  . GLN A 1 110 ? 9.165   39.579 19.236  1.00 12.49  ? 110 GLN A CA  1 
+ATOM   815  C C   . GLN A 1 110 ? 7.867   38.913 19.669  1.00 12.14  ? 110 GLN A C   1 
+ATOM   816  O O   . GLN A 1 110 ? 6.768   39.434 19.439  1.00 12.42  ? 110 GLN A O   1 
+ATOM   817  C CB  . GLN A 1 110 ? 9.511   39.075 17.821  1.00 11.57  ? 110 GLN A CB  1 
+ATOM   818  C CG  . GLN A 1 110 ? 10.777  39.686 17.231  1.00 9.63   ? 110 GLN A CG  1 
+ATOM   819  C CD  . GLN A 1 110 ? 11.128  39.041 15.899  1.00 11.10  ? 110 GLN A CD  1 
+ATOM   820  O OE1 . GLN A 1 110 ? 10.334  39.104 14.943  1.00 11.63  ? 110 GLN A OE1 1 
+ATOM   821  N NE2 . GLN A 1 110 ? 12.282  38.411 15.795  1.00 9.53   ? 110 GLN A NE2 1 
+ATOM   822  N N   . LEU A 1 111 ? 7.955   37.690 20.239  1.00 11.99  ? 111 LEU A N   1 
+ATOM   823  C CA  . LEU A 1 111 ? 6.739   37.024 20.715  1.00 11.08  ? 111 LEU A CA  1 
+ATOM   824  C C   . LEU A 1 111 ? 6.144   37.780 21.904  1.00 11.16  ? 111 LEU A C   1 
+ATOM   825  O O   . LEU A 1 111 ? 4.930   37.963 22.011  1.00 11.00  ? 111 LEU A O   1 
+ATOM   826  C CB  . LEU A 1 111 ? 6.984   35.537 21.021  1.00 11.02  ? 111 LEU A CB  1 
+ATOM   827  C CG  . LEU A 1 111 ? 7.296   34.687 19.774  1.00 11.46  ? 111 LEU A CG  1 
+ATOM   828  C CD1 . LEU A 1 111 ? 7.708   33.264 20.138  1.00 12.79  ? 111 LEU A CD1 1 
+ATOM   829  C CD2 . LEU A 1 111 ? 6.083   34.682 18.857  1.00 11.60  ? 111 LEU A CD2 1 
+ATOM   830  N N   . LEU A 1 112 ? 6.967   38.326 22.789  1.00 10.03  ? 112 LEU A N   1 
+ATOM   831  C CA  . LEU A 1 112 ? 6.449   39.141 23.901  1.00 10.44  ? 112 LEU A CA  1 
+ATOM   832  C C   . LEU A 1 112 ? 5.825   40.437 23.370  1.00 11.59  ? 112 LEU A C   1 
+ATOM   833  O O   . LEU A 1 112 ? 4.833   40.933 23.897  1.00 11.14  ? 112 LEU A O   1 
+ATOM   834  C CB  . LEU A 1 112 ? 7.571   39.408 24.892  1.00 8.17   ? 112 LEU A CB  1 
+ATOM   835  C CG  . LEU A 1 112 ? 8.001   38.243 25.791  1.00 10.21  ? 112 LEU A CG  1 
+ATOM   836  C CD1 . LEU A 1 112 ? 9.308   38.617 26.493  1.00 8.07   ? 112 LEU A CD1 1 
+ATOM   837  C CD2 . LEU A 1 112 ? 6.929   37.880 26.815  1.00 6.92   ? 112 LEU A CD2 1 
+ATOM   838  N N   . GLN A 1 113 ? 6.378   40.973 22.271  1.00 12.35  ? 113 GLN A N   1 
+ATOM   839  C CA  . GLN A 1 113 ? 5.766   42.143 21.646  1.00 14.48  ? 113 GLN A CA  1 
+ATOM   840  C C   . GLN A 1 113 ? 4.369   41.834 21.139  1.00 13.18  ? 113 GLN A C   1 
+ATOM   841  O O   . GLN A 1 113 ? 3.415   42.550 21.464  1.00 14.10  ? 113 GLN A O   1 
+ATOM   842  C CB  . GLN A 1 113 ? 6.627   42.667 20.491  1.00 17.30  ? 113 GLN A CB  1 
+ATOM   843  C CG  . GLN A 1 113 ? 7.846   43.479 20.918  1.00 21.49  ? 113 GLN A CG  1 
+ATOM   844  C CD  . GLN A 1 113 ? 8.731   43.772 19.711  1.00 24.10  ? 113 GLN A CD  1 
+ATOM   845  O OE1 . GLN A 1 113 ? 9.552   42.949 19.298  1.00 27.13  ? 113 GLN A OE1 1 
+ATOM   846  N NE2 . GLN A 1 113 ? 8.583   44.927 19.102  1.00 24.30  ? 113 GLN A NE2 1 
+ATOM   847  N N   . GLY A 1 114 ? 4.201   40.773 20.345  1.00 11.44  ? 114 GLY A N   1 
+ATOM   848  C CA  . GLY A 1 114 ? 2.892   40.377 19.847  1.00 9.78   ? 114 GLY A CA  1 
+ATOM   849  C C   . GLY A 1 114 ? 1.864   40.082 20.947  1.00 10.31  ? 114 GLY A C   1 
+ATOM   850  O O   . GLY A 1 114 ? 0.674   40.417 20.842  1.00 9.39   ? 114 GLY A O   1 
+ATOM   851  N N   . LEU A 1 115 ? 2.313   39.472 22.038  1.00 9.96   ? 115 LEU A N   1 
+ATOM   852  C CA  . LEU A 1 115 ? 1.429   39.149 23.167  1.00 11.06  ? 115 LEU A CA  1 
+ATOM   853  C C   . LEU A 1 115 ? 1.068   40.383 23.979  1.00 11.45  ? 115 LEU A C   1 
+ATOM   854  O O   . LEU A 1 115 ? -0.088  40.632 24.377  1.00 13.11  ? 115 LEU A O   1 
+ATOM   855  C CB  . LEU A 1 115 ? 2.153   38.146 24.057  1.00 11.36  ? 115 LEU A CB  1 
+ATOM   856  C CG  . LEU A 1 115 ? 2.174   36.678 23.628  1.00 10.63  ? 115 LEU A CG  1 
+ATOM   857  C CD1 . LEU A 1 115 ? 2.843   35.873 24.739  1.00 11.88  ? 115 LEU A CD1 1 
+ATOM   858  C CD2 . LEU A 1 115 ? 0.781   36.166 23.341  1.00 10.72  ? 115 LEU A CD2 1 
+ATOM   859  N N   . ALA A 1 116 ? 2.035   41.288 24.130  1.00 10.99  ? 116 ALA A N   1 
+ATOM   860  C CA  . ALA A 1 116 ? 1.750   42.561 24.818  1.00 12.09  ? 116 ALA A CA  1 
+ATOM   861  C C   . ALA A 1 116 ? 0.623   43.289 24.081  1.00 12.75  ? 116 ALA A C   1 
+ATOM   862  O O   . ALA A 1 116 ? -0.301  43.854 24.667  1.00 11.28  ? 116 ALA A O   1 
+ATOM   863  C CB  . ALA A 1 116 ? 3.017   43.377 24.886  1.00 12.42  ? 116 ALA A CB  1 
+ATOM   864  N N   . PHE A 1 117 ? 0.652   43.211 22.749  1.00 14.34  ? 117 PHE A N   1 
+ATOM   865  C CA  . PHE A 1 117 ? -0.364  43.822 21.910  1.00 15.71  ? 117 PHE A CA  1 
+ATOM   866  C C   . PHE A 1 117 ? -1.720  43.151 22.050  1.00 15.84  ? 117 PHE A C   1 
+ATOM   867  O O   . PHE A 1 117 ? -2.735  43.828 22.267  1.00 16.22  ? 117 PHE A O   1 
+ATOM   868  C CB  . PHE A 1 117 ? 0.141   43.819 20.453  1.00 16.07  ? 117 PHE A CB  1 
+ATOM   869  C CG  . PHE A 1 117 ? -0.890  44.320 19.485  1.00 18.29  ? 117 PHE A CG  1 
+ATOM   870  C CD1 . PHE A 1 117 ? -1.053  45.684 19.276  1.00 18.65  ? 117 PHE A CD1 1 
+ATOM   871  C CD2 . PHE A 1 117 ? -1.697  43.427 18.796  1.00 17.87  ? 117 PHE A CD2 1 
+ATOM   872  C CE1 . PHE A 1 117 ? -2.000  46.141 18.381  1.00 18.94  ? 117 PHE A CE1 1 
+ATOM   873  C CE2 . PHE A 1 117 ? -2.645  43.891 17.903  1.00 19.79  ? 117 PHE A CE2 1 
+ATOM   874  C CZ  . PHE A 1 117 ? -2.807  45.248 17.693  1.00 20.32  ? 117 PHE A CZ  1 
+ATOM   875  N N   . CYS A 1 118 ? -1.789  41.839 21.898  1.00 15.52  ? 118 CYS A N   1 
+ATOM   876  C CA  . CYS A 1 118 ? -3.016  41.078 22.066  1.00 16.85  ? 118 CYS A CA  1 
+ATOM   877  C C   . CYS A 1 118 ? -3.625  41.330 23.441  1.00 16.91  ? 118 CYS A C   1 
+ATOM   878  O O   . CYS A 1 118 ? -4.807  41.675 23.609  1.00 16.46  ? 118 CYS A O   1 
+ATOM   879  C CB  . CYS A 1 118 ? -2.673  39.567 21.973  1.00 18.90  ? 118 CYS A CB  1 
+ATOM   880  S SG  . CYS A 1 118 ? -2.168  39.067 20.314  1.00 22.39  ? 118 CYS A SG  1 
+ATOM   881  N N   . HIS A 1 119 ? -2.796  41.135 24.466  1.00 15.65  ? 119 HIS A N   1 
+ATOM   882  C CA  . HIS A 1 119 ? -3.164  41.298 25.864  1.00 16.40  ? 119 HIS A CA  1 
+ATOM   883  C C   . HIS A 1 119 ? -3.615  42.712 26.218  1.00 16.53  ? 119 HIS A C   1 
+ATOM   884  O O   . HIS A 1 119 ? -4.508  42.896 27.049  1.00 13.85  ? 119 HIS A O   1 
+ATOM   885  C CB  . HIS A 1 119 ? -2.013  40.832 26.766  1.00 15.53  ? 119 HIS A CB  1 
+ATOM   886  C CG  . HIS A 1 119 ? -1.711  39.358 26.688  1.00 15.68  ? 119 HIS A CG  1 
+ATOM   887  N ND1 . HIS A 1 119 ? -0.681  38.799 27.420  1.00 14.97  ? 119 HIS A ND1 1 
+ATOM   888  C CD2 . HIS A 1 119 ? -2.287  38.348 25.990  1.00 15.19  ? 119 HIS A CD2 1 
+ATOM   889  C CE1 . HIS A 1 119 ? -0.630  37.505 27.165  1.00 15.85  ? 119 HIS A CE1 1 
+ATOM   890  N NE2 . HIS A 1 119 ? -1.588  37.194 26.315  1.00 15.38  ? 119 HIS A NE2 1 
+ATOM   891  N N   . SER A 1 120 ? -3.095  43.740 25.544  1.00 17.49  ? 120 SER A N   1 
+ATOM   892  C CA  . SER A 1 120 ? -3.579  45.097 25.766  1.00 20.59  ? 120 SER A CA  1 
+ATOM   893  C C   . SER A 1 120 ? -5.004  45.241 25.232  1.00 22.45  ? 120 SER A C   1 
+ATOM   894  O O   . SER A 1 120 ? -5.814  46.008 25.764  1.00 21.81  ? 120 SER A O   1 
+ATOM   895  C CB  . SER A 1 120 ? -2.635  46.128 25.133  1.00 20.45  ? 120 SER A CB  1 
+ATOM   896  O OG  . SER A 1 120 ? -2.863  46.181 23.740  1.00 21.61  ? 120 SER A OG  1 
+ATOM   897  N N   . HIS A 1 121 ? -5.359  44.471 24.199  1.00 23.38  ? 121 HIS A N   1 
+ATOM   898  C CA  . HIS A 1 121 ? -6.708  44.457 23.660  1.00 26.04  ? 121 HIS A CA  1 
+ATOM   899  C C   . HIS A 1 121 ? -7.587  43.405 24.316  1.00 26.69  ? 121 HIS A C   1 
+ATOM   900  O O   . HIS A 1 121 ? -8.698  43.108 23.888  1.00 27.40  ? 121 HIS A O   1 
+ATOM   901  C CB  . HIS A 1 121 ? -6.685  44.250 22.137  1.00 27.05  ? 121 HIS A CB  1 
+ATOM   902  C CG  . HIS A 1 121 ? -6.182  45.465 21.416  1.00 28.75  ? 121 HIS A CG  1 
+ATOM   903  N ND1 . HIS A 1 121 ? -4.914  45.550 20.902  1.00 29.03  ? 121 HIS A ND1 1 
+ATOM   904  C CD2 . HIS A 1 121 ? -6.787  46.654 21.141  1.00 29.46  ? 121 HIS A CD2 1 
+ATOM   905  C CE1 . HIS A 1 121 ? -4.741  46.733 20.334  1.00 29.45  ? 121 HIS A CE1 1 
+ATOM   906  N NE2 . HIS A 1 121 ? -5.861  47.416 20.456  1.00 29.52  ? 121 HIS A NE2 1 
+ATOM   907  N N   . ARG A 1 122 ? -7.108  42.768 25.377  1.00 28.90  ? 122 ARG A N   1 
+ATOM   908  C CA  . ARG A 1 122 ? -7.829  41.755 26.120  1.00 31.71  ? 122 ARG A CA  1 
+ATOM   909  C C   . ARG A 1 122 ? -8.051  40.465 25.345  1.00 27.70  ? 122 ARG A C   1 
+ATOM   910  O O   . ARG A 1 122 ? -9.020  39.763 25.612  1.00 28.16  ? 122 ARG A O   1 
+ATOM   911  C CB  . ARG A 1 122 ? -9.186  42.339 26.579  1.00 37.89  ? 122 ARG A CB  1 
+ATOM   912  C CG  . ARG A 1 122 ? -8.999  43.404 27.649  1.00 45.69  ? 122 ARG A CG  1 
+ATOM   913  C CD  . ARG A 1 122 ? -10.017 44.518 27.572  1.00 52.93  ? 122 ARG A CD  1 
+ATOM   914  N NE  . ARG A 1 122 ? -10.083 45.225 26.313  1.00 59.17  ? 122 ARG A NE  1 
+ATOM   915  C CZ  . ARG A 1 122 ? -9.395  46.284 25.912  1.00 61.36  ? 122 ARG A CZ  1 
+ATOM   916  N NH1 . ARG A 1 122 ? -8.482  46.851 26.688  1.00 63.46  ? 122 ARG A NH1 1 
+ATOM   917  N NH2 . ARG A 1 122 ? -9.611  46.786 24.699  1.00 63.73  ? 122 ARG A NH2 1 
+ATOM   918  N N   . VAL A 1 123 ? -7.205  40.163 24.382  1.00 24.03  ? 123 VAL A N   1 
+ATOM   919  C CA  . VAL A 1 123 ? -7.260  38.965 23.576  1.00 20.48  ? 123 VAL A CA  1 
+ATOM   920  C C   . VAL A 1 123 ? -6.129  38.017 23.976  1.00 19.15  ? 123 VAL A C   1 
+ATOM   921  O O   . VAL A 1 123 ? -4.981  38.452 23.980  1.00 17.32  ? 123 VAL A O   1 
+ATOM   922  C CB  . VAL A 1 123 ? -7.109  39.291 22.079  1.00 20.18  ? 123 VAL A CB  1 
+ATOM   923  C CG1 . VAL A 1 123 ? -6.935  38.042 21.224  1.00 20.51  ? 123 VAL A CG1 1 
+ATOM   924  C CG2 . VAL A 1 123 ? -8.372  40.044 21.644  1.00 21.13  ? 123 VAL A CG2 1 
+ATOM   925  N N   . LEU A 1 124 ? -6.466  36.773 24.277  1.00 19.26  ? 124 LEU A N   1 
+ATOM   926  C CA  . LEU A 1 124 ? -5.439  35.800 24.616  1.00 19.25  ? 124 LEU A CA  1 
+ATOM   927  C C   . LEU A 1 124 ? -5.284  34.835 23.437  1.00 18.13  ? 124 LEU A C   1 
+ATOM   928  O O   . LEU A 1 124 ? -6.188  34.713 22.587  1.00 17.18  ? 124 LEU A O   1 
+ATOM   929  C CB  . LEU A 1 124 ? -5.682  35.027 25.897  1.00 21.33  ? 124 LEU A CB  1 
+ATOM   930  C CG  . LEU A 1 124 ? -6.889  35.196 26.789  1.00 22.54  ? 124 LEU A CG  1 
+ATOM   931  C CD1 . LEU A 1 124 ? -6.855  34.181 27.931  1.00 23.01  ? 124 LEU A CD1 1 
+ATOM   932  C CD2 . LEU A 1 124 ? -7.028  36.600 27.376  1.00 23.06  ? 124 LEU A CD2 1 
+ATOM   933  N N   . HIS A 1 125 ? -4.140  34.169 23.393  1.00 16.45  ? 125 HIS A N   1 
+ATOM   934  C CA  . HIS A 1 125 ? -3.922  33.175 22.338  1.00 16.90  ? 125 HIS A CA  1 
+ATOM   935  C C   . HIS A 1 125 ? -4.546  31.883 22.842  1.00 16.77  ? 125 HIS A C   1 
+ATOM   936  O O   . HIS A 1 125 ? -5.377  31.292 22.159  1.00 15.81  ? 125 HIS A O   1 
+ATOM   937  C CB  . HIS A 1 125 ? -2.440  33.049 21.989  1.00 17.27  ? 125 HIS A CB  1 
+ATOM   938  C CG  . HIS A 1 125 ? -2.174  32.042 20.910  1.00 18.66  ? 125 HIS A CG  1 
+ATOM   939  N ND1 . HIS A 1 125 ? -1.586  32.353 19.695  1.00 19.85  ? 125 HIS A ND1 1 
+ATOM   940  C CD2 . HIS A 1 125 ? -2.468  30.734 20.852  1.00 18.57  ? 125 HIS A CD2 1 
+ATOM   941  C CE1 . HIS A 1 125 ? -1.510  31.245 18.961  1.00 20.37  ? 125 HIS A CE1 1 
+ATOM   942  N NE2 . HIS A 1 125 ? -2.038  30.244 19.651  1.00 20.74  ? 125 HIS A NE2 1 
+ATOM   943  N N   . ARG A 1 126 ? -4.169  31.426 24.037  1.00 16.86  ? 126 ARG A N   1 
+ATOM   944  C CA  . ARG A 1 126 ? -4.674  30.248 24.702  1.00 18.45  ? 126 ARG A CA  1 
+ATOM   945  C C   . ARG A 1 126 ? -4.058  28.914 24.290  1.00 18.05  ? 126 ARG A C   1 
+ATOM   946  O O   . ARG A 1 126 ? -4.258  27.899 24.985  1.00 17.23  ? 126 ARG A O   1 
+ATOM   947  C CB  . ARG A 1 126 ? -6.194  30.053 24.524  1.00 21.59  ? 126 ARG A CB  1 
+ATOM   948  C CG  . ARG A 1 126 ? -7.081  31.021 25.257  1.00 26.41  ? 126 ARG A CG  1 
+ATOM   949  C CD  . ARG A 1 126 ? -8.561  30.706 25.019  1.00 31.50  ? 126 ARG A CD  1 
+ATOM   950  N NE  . ARG A 1 126 ? -9.373  31.710 25.703  1.00 36.31  ? 126 ARG A NE  1 
+ATOM   951  C CZ  . ARG A 1 126 ? -9.676  32.898 25.185  1.00 37.33  ? 126 ARG A CZ  1 
+ATOM   952  N NH1 . ARG A 1 126 ? -9.257  33.219 23.974  1.00 38.76  ? 126 ARG A NH1 1 
+ATOM   953  N NH2 . ARG A 1 126 ? -10.404 33.755 25.892  1.00 39.50  ? 126 ARG A NH2 1 
+ATOM   954  N N   . ASP A 1 127 ? -3.336  28.866 23.168  1.00 18.74  ? 127 ASP A N   1 
+ATOM   955  C CA  . ASP A 1 127 ? -2.770  27.577 22.748  1.00 18.75  ? 127 ASP A CA  1 
+ATOM   956  C C   . ASP A 1 127 ? -1.412  27.749 22.100  1.00 17.15  ? 127 ASP A C   1 
+ATOM   957  O O   . ASP A 1 127 ? -1.161  27.285 20.985  1.00 16.28  ? 127 ASP A O   1 
+ATOM   958  C CB  . ASP A 1 127 ? -3.782  26.895 21.841  1.00 22.44  ? 127 ASP A CB  1 
+ATOM   959  C CG  . ASP A 1 127 ? -3.516  25.416 21.626  1.00 25.93  ? 127 ASP A CG  1 
+ATOM   960  O OD1 . ASP A 1 127 ? -2.735  24.797 22.382  1.00 26.06  ? 127 ASP A OD1 1 
+ATOM   961  O OD2 . ASP A 1 127 ? -4.112  24.913 20.650  1.00 27.18  ? 127 ASP A OD2 1 
+ATOM   962  N N   . LEU A 1 128 ? -0.546  28.513 22.769  1.00 14.66  ? 128 LEU A N   1 
+ATOM   963  C CA  . LEU A 1 128 ? 0.777   28.760 22.249  1.00 15.29  ? 128 LEU A CA  1 
+ATOM   964  C C   . LEU A 1 128 ? 1.643   27.496 22.274  1.00 14.27  ? 128 LEU A C   1 
+ATOM   965  O O   . LEU A 1 128 ? 1.752   26.844 23.304  1.00 12.59  ? 128 LEU A O   1 
+ATOM   966  C CB  . LEU A 1 128 ? 1.505   29.854 23.027  1.00 19.24  ? 128 LEU A CB  1 
+ATOM   967  C CG  . LEU A 1 128 ? 1.191   31.304 22.643  1.00 22.30  ? 128 LEU A CG  1 
+ATOM   968  C CD1 . LEU A 1 128 ? 1.916   32.235 23.602  1.00 23.12  ? 128 LEU A CD1 1 
+ATOM   969  C CD2 . LEU A 1 128 ? 1.586   31.520 21.190  1.00 22.31  ? 128 LEU A CD2 1 
+ATOM   970  N N   . LYS A 1 129 ? 2.284   27.235 21.162  1.00 11.73  ? 129 LYS A N   1 
+ATOM   971  C CA  . LYS A 1 129 ? 3.179   26.110 20.970  1.00 14.36  ? 129 LYS A CA  1 
+ATOM   972  C C   . LYS A 1 129 ? 4.005   26.385 19.717  1.00 14.13  ? 129 LYS A C   1 
+ATOM   973  O O   . LYS A 1 129 ? 3.590   27.161 18.855  1.00 12.70  ? 129 LYS A O   1 
+ATOM   974  C CB  . LYS A 1 129 ? 2.445   24.786 20.813  1.00 16.47  ? 129 LYS A CB  1 
+ATOM   975  C CG  . LYS A 1 129 ? 1.359   24.811 19.728  1.00 19.49  ? 129 LYS A CG  1 
+ATOM   976  C CD  . LYS A 1 129 ? 0.438   23.611 19.954  1.00 21.83  ? 129 LYS A CD  1 
+ATOM   977  C CE  . LYS A 1 129 ? -0.795  23.663 19.053  1.00 22.76  ? 129 LYS A CE  1 
+ATOM   978  N NZ  . LYS A 1 129 ? -1.519  22.361 19.118  1.00 24.91  ? 129 LYS A NZ  1 
+ATOM   979  N N   . PRO A 1 130 ? 5.113   25.668 19.568  1.00 14.63  ? 130 PRO A N   1 
+ATOM   980  C CA  . PRO A 1 130 ? 6.009   25.821 18.437  1.00 15.33  ? 130 PRO A CA  1 
+ATOM   981  C C   . PRO A 1 130 ? 5.321   25.588 17.104  1.00 15.28  ? 130 PRO A C   1 
+ATOM   982  O O   . PRO A 1 130 ? 5.687   26.187 16.102  1.00 14.23  ? 130 PRO A O   1 
+ATOM   983  C CB  . PRO A 1 130 ? 7.094   24.774 18.685  1.00 14.70  ? 130 PRO A CB  1 
+ATOM   984  C CG  . PRO A 1 130 ? 7.097   24.610 20.177  1.00 14.54  ? 130 PRO A CG  1 
+ATOM   985  C CD  . PRO A 1 130 ? 5.642   24.690 20.561  1.00 13.69  ? 130 PRO A CD  1 
+ATOM   986  N N   . GLN A 1 131 ? 4.320   24.731 17.112  1.00 16.63  ? 131 GLN A N   1 
+ATOM   987  C CA  . GLN A 1 131 ? 3.484   24.381 15.985  1.00 18.23  ? 131 GLN A CA  1 
+ATOM   988  C C   . GLN A 1 131 ? 2.634   25.539 15.480  1.00 17.95  ? 131 GLN A C   1 
+ATOM   989  O O   . GLN A 1 131 ? 2.191   25.474 14.327  1.00 18.33  ? 131 GLN A O   1 
+ATOM   990  C CB  . GLN A 1 131 ? 2.581   23.186 16.340  1.00 19.64  ? 131 GLN A CB  1 
+ATOM   991  C CG  . GLN A 1 131 ? 3.352   21.875 16.427  1.00 22.41  ? 131 GLN A CG  1 
+ATOM   992  C CD  . GLN A 1 131 ? 3.996   21.619 17.776  1.00 24.29  ? 131 GLN A CD  1 
+ATOM   993  O OE1 . GLN A 1 131 ? 4.638   20.568 17.976  1.00 25.83  ? 131 GLN A OE1 1 
+ATOM   994  N NE2 . GLN A 1 131 ? 3.878   22.515 18.747  1.00 21.77  ? 131 GLN A NE2 1 
+ATOM   995  N N   . ASN A 1 132 ? 2.370   26.577 16.275  1.00 18.78  ? 132 ASN A N   1 
+ATOM   996  C CA  . ASN A 1 132 ? 1.602   27.688 15.728  1.00 20.17  ? 132 ASN A CA  1 
+ATOM   997  C C   . ASN A 1 132 ? 2.381   29.000 15.734  1.00 17.30  ? 132 ASN A C   1 
+ATOM   998  O O   . ASN A 1 132 ? 1.777   30.056 15.830  1.00 16.09  ? 132 ASN A O   1 
+ATOM   999  C CB  . ASN A 1 132 ? 0.194   27.842 16.248  1.00 24.72  ? 132 ASN A CB  1 
+ATOM   1000 C CG  . ASN A 1 132 ? -0.063  27.465 17.674  1.00 27.56  ? 132 ASN A CG  1 
+ATOM   1001 O OD1 . ASN A 1 132 ? -1.004  26.707 17.949  1.00 29.62  ? 132 ASN A OD1 1 
+ATOM   1002 N ND2 . ASN A 1 132 ? 0.753   28.034 18.547  1.00 29.58  ? 132 ASN A ND2 1 
+ATOM   1003 N N   . LEU A 1 133 ? 3.690   28.876 15.561  1.00 14.15  ? 133 LEU A N   1 
+ATOM   1004 C CA  . LEU A 1 133 ? 4.558   30.040 15.424  1.00 12.95  ? 133 LEU A CA  1 
+ATOM   1005 C C   . LEU A 1 133 ? 5.174   29.881 14.032  1.00 12.52  ? 133 LEU A C   1 
+ATOM   1006 O O   . LEU A 1 133 ? 5.551   28.764 13.654  1.00 12.32  ? 133 LEU A O   1 
+ATOM   1007 C CB  . LEU A 1 133 ? 5.591   30.170 16.524  1.00 12.47  ? 133 LEU A CB  1 
+ATOM   1008 C CG  . LEU A 1 133 ? 5.029   30.251 17.957  1.00 11.93  ? 133 LEU A CG  1 
+ATOM   1009 C CD1 . LEU A 1 133 ? 6.130   30.148 18.998  1.00 10.60  ? 133 LEU A CD1 1 
+ATOM   1010 C CD2 . LEU A 1 133 ? 4.232   31.532 18.157  1.00 10.26  ? 133 LEU A CD2 1 
+ATOM   1011 N N   . LEU A 1 134 ? 5.130   30.938 13.250  1.00 12.31  ? 134 LEU A N   1 
+ATOM   1012 C CA  . LEU A 1 134 ? 5.655   30.880 11.879  1.00 12.35  ? 134 LEU A CA  1 
+ATOM   1013 C C   . LEU A 1 134 ? 6.782   31.864 11.674  1.00 12.73  ? 134 LEU A C   1 
+ATOM   1014 O O   . LEU A 1 134 ? 6.747   32.983 12.212  1.00 12.44  ? 134 LEU A O   1 
+ATOM   1015 C CB  . LEU A 1 134 ? 4.513   31.210 10.916  1.00 12.83  ? 134 LEU A CB  1 
+ATOM   1016 C CG  . LEU A 1 134 ? 3.326   30.258 10.873  1.00 13.14  ? 134 LEU A CG  1 
+ATOM   1017 C CD1 . LEU A 1 134 ? 2.133   30.923 10.197  1.00 11.86  ? 134 LEU A CD1 1 
+ATOM   1018 C CD2 . LEU A 1 134 ? 3.732   28.976 10.133  1.00 12.46  ? 134 LEU A CD2 1 
+ATOM   1019 N N   . ILE A 1 135 ? 7.827   31.420 10.956  1.00 13.26  ? 135 ILE A N   1 
+ATOM   1020 C CA  . ILE A 1 135 ? 8.989   32.264 10.742  1.00 15.15  ? 135 ILE A CA  1 
+ATOM   1021 C C   . ILE A 1 135 ? 9.192   32.569 9.249   1.00 16.34  ? 135 ILE A C   1 
+ATOM   1022 O O   . ILE A 1 135 ? 8.672   31.871 8.384   1.00 14.49  ? 135 ILE A O   1 
+ATOM   1023 C CB  . ILE A 1 135 ? 10.281  31.627 11.294  1.00 15.64  ? 135 ILE A CB  1 
+ATOM   1024 C CG1 . ILE A 1 135 ? 10.558  30.295 10.596  1.00 15.87  ? 135 ILE A CG1 1 
+ATOM   1025 C CG2 . ILE A 1 135 ? 10.209  31.487 12.820  1.00 15.20  ? 135 ILE A CG2 1 
+ATOM   1026 C CD1 . ILE A 1 135 ? 11.821  29.569 11.025  1.00 16.32  ? 135 ILE A CD1 1 
+ATOM   1027 N N   . ASN A 1 136 ? 9.968   33.611 8.983   1.00 17.71  ? 136 ASN A N   1 
+ATOM   1028 C CA  . ASN A 1 136 ? 10.278  33.967 7.590   1.00 18.75  ? 136 ASN A CA  1 
+ATOM   1029 C C   . ASN A 1 136 ? 11.799  34.012 7.496   1.00 20.12  ? 136 ASN A C   1 
+ATOM   1030 O O   . ASN A 1 136 ? 12.506  33.914 8.511   1.00 18.89  ? 136 ASN A O   1 
+ATOM   1031 C CB  . ASN A 1 136 ? 9.596   35.242 7.137   1.00 18.61  ? 136 ASN A CB  1 
+ATOM   1032 C CG  . ASN A 1 136 ? 10.074  36.531 7.736   1.00 18.50  ? 136 ASN A CG  1 
+ATOM   1033 O OD1 . ASN A 1 136 ? 11.098  36.631 8.409   1.00 20.33  ? 136 ASN A OD1 1 
+ATOM   1034 N ND2 . ASN A 1 136 ? 9.366   37.633 7.509   1.00 18.64  ? 136 ASN A ND2 1 
+ATOM   1035 N N   . THR A 1 137 ? 12.319  34.192 6.296   1.00 19.69  ? 137 THR A N   1 
+ATOM   1036 C CA  . THR A 1 137 ? 13.741  34.231 6.027   1.00 22.37  ? 137 THR A CA  1 
+ATOM   1037 C C   . THR A 1 137 ? 14.428  35.490 6.533   1.00 24.92  ? 137 THR A C   1 
+ATOM   1038 O O   . THR A 1 137 ? 15.665  35.496 6.621   1.00 25.17  ? 137 THR A O   1 
+ATOM   1039 C CB  . THR A 1 137 ? 14.026  34.117 4.503   1.00 22.49  ? 137 THR A CB  1 
+ATOM   1040 O OG1 . THR A 1 137 ? 13.433  35.233 3.813   1.00 23.72  ? 137 THR A OG1 1 
+ATOM   1041 C CG2 . THR A 1 137 ? 13.469  32.809 3.971   1.00 21.20  ? 137 THR A CG2 1 
+ATOM   1042 N N   . GLU A 1 138 ? 13.677  36.544 6.833   1.00 27.08  ? 138 GLU A N   1 
+ATOM   1043 C CA  . GLU A 1 138 ? 14.281  37.777 7.308   1.00 31.09  ? 138 GLU A CA  1 
+ATOM   1044 C C   . GLU A 1 138 ? 14.491  37.861 8.815   1.00 27.95  ? 138 GLU A C   1 
+ATOM   1045 O O   . GLU A 1 138 ? 15.095  38.843 9.258   1.00 27.75  ? 138 GLU A O   1 
+ATOM   1046 C CB  . GLU A 1 138 ? 13.465  38.977 6.808   1.00 38.24  ? 138 GLU A CB  1 
+ATOM   1047 C CG  . GLU A 1 138 ? 12.895  38.770 5.413   1.00 47.30  ? 138 GLU A CG  1 
+ATOM   1048 C CD  . GLU A 1 138 ? 12.664  40.068 4.670   1.00 51.12  ? 138 GLU A CD  1 
+ATOM   1049 O OE1 . GLU A 1 138 ? 11.981  40.935 5.263   1.00 54.01  ? 138 GLU A OE1 1 
+ATOM   1050 O OE2 . GLU A 1 138 ? 13.146  40.226 3.528   1.00 53.81  ? 138 GLU A OE2 1 
+ATOM   1051 N N   . GLY A 1 139 ? 14.036  36.901 9.606   1.00 24.41  ? 139 GLY A N   1 
+ATOM   1052 C CA  . GLY A 1 139 ? 14.257  36.951 11.044  1.00 21.40  ? 139 GLY A CA  1 
+ATOM   1053 C C   . GLY A 1 139 ? 13.007  37.270 11.846  1.00 18.92  ? 139 GLY A C   1 
+ATOM   1054 O O   . GLY A 1 139 ? 13.088  37.460 13.061  1.00 17.87  ? 139 GLY A O   1 
+ATOM   1055 N N   . ALA A 1 140 ? 11.848  37.265 11.179  1.00 17.23  ? 140 ALA A N   1 
+ATOM   1056 C CA  . ALA A 1 140 ? 10.591  37.536 11.886  1.00 15.21  ? 140 ALA A CA  1 
+ATOM   1057 C C   . ALA A 1 140 ? 9.991   36.229 12.416  1.00 13.50  ? 140 ALA A C   1 
+ATOM   1058 O O   . ALA A 1 140 ? 10.229  35.179 11.821  1.00 11.83  ? 140 ALA A O   1 
+ATOM   1059 C CB  . ALA A 1 140 ? 9.578   38.177 10.930  1.00 14.40  ? 140 ALA A CB  1 
+ATOM   1060 N N   . ILE A 1 141 ? 9.208   36.327 13.479  1.00 12.24  ? 141 ILE A N   1 
+ATOM   1061 C CA  . ILE A 1 141 ? 8.496   35.193 14.053  1.00 10.96  ? 141 ILE A CA  1 
+ATOM   1062 C C   . ILE A 1 141 ? 7.108   35.733 14.401  1.00 10.33  ? 141 ILE A C   1 
+ATOM   1063 O O   . ILE A 1 141 ? 7.004   36.917 14.772  1.00 10.14  ? 141 ILE A O   1 
+ATOM   1064 C CB  . ILE A 1 141 ? 9.129   34.514 15.276  1.00 11.00  ? 141 ILE A CB  1 
+ATOM   1065 C CG1 . ILE A 1 141 ? 8.310   33.275 15.674  1.00 10.33  ? 141 ILE A CG1 1 
+ATOM   1066 C CG2 . ILE A 1 141 ? 9.257   35.440 16.485  1.00 11.11  ? 141 ILE A CG2 1 
+ATOM   1067 C CD1 . ILE A 1 141 ? 9.117   32.191 16.397  1.00 10.90  ? 141 ILE A CD1 1 
+ATOM   1068 N N   . LYS A 1 142 ? 6.051   35.016 14.087  1.00 10.22  ? 142 LYS A N   1 
+ATOM   1069 C CA  . LYS A 1 142 ? 4.689   35.509 14.279  1.00 12.01  ? 142 LYS A CA  1 
+ATOM   1070 C C   . LYS A 1 142 ? 3.767   34.481 14.921  1.00 12.87  ? 142 LYS A C   1 
+ATOM   1071 O O   . LYS A 1 142 ? 3.897   33.276 14.723  1.00 14.40  ? 142 LYS A O   1 
+ATOM   1072 C CB  . LYS A 1 142 ? 4.055   35.950 12.936  1.00 11.32  ? 142 LYS A CB  1 
+ATOM   1073 C CG  . LYS A 1 142 ? 4.846   36.998 12.192  1.00 11.65  ? 142 LYS A CG  1 
+ATOM   1074 C CD  . LYS A 1 142 ? 4.117   37.622 11.003  1.00 12.09  ? 142 LYS A CD  1 
+ATOM   1075 C CE  . LYS A 1 142 ? 5.184   38.359 10.159  1.00 13.36  ? 142 LYS A CE  1 
+ATOM   1076 N NZ  . LYS A 1 142 ? 4.509   39.345 9.259   1.00 16.93  ? 142 LYS A NZ  1 
+ATOM   1077 N N   . LEU A 1 143 ? 2.768   34.979 15.649  1.00 13.95  ? 143 LEU A N   1 
+ATOM   1078 C CA  . LEU A 1 143 ? 1.776   34.115 16.292  1.00 13.28  ? 143 LEU A CA  1 
+ATOM   1079 C C   . LEU A 1 143 ? 0.755   33.679 15.242  1.00 14.04  ? 143 LEU A C   1 
+ATOM   1080 O O   . LEU A 1 143 ? 0.283   34.530 14.476  1.00 13.38  ? 143 LEU A O   1 
+ATOM   1081 C CB  . LEU A 1 143 ? 1.018   34.906 17.364  1.00 12.55  ? 143 LEU A CB  1 
+ATOM   1082 C CG  . LEU A 1 143 ? 1.800   35.391 18.576  1.00 14.18  ? 143 LEU A CG  1 
+ATOM   1083 C CD1 . LEU A 1 143 ? 1.017   36.480 19.312  1.00 15.06  ? 143 LEU A CD1 1 
+ATOM   1084 C CD2 . LEU A 1 143 ? 2.066   34.239 19.541  1.00 14.45  ? 143 LEU A CD2 1 
+ATOM   1085 N N   . ALA A 1 144 ? 0.331   32.422 15.270  1.00 13.97  ? 144 ALA A N   1 
+ATOM   1086 C CA  . ALA A 1 144 ? -0.657  31.938 14.310  1.00 16.17  ? 144 ALA A CA  1 
+ATOM   1087 C C   . ALA A 1 144 ? -1.678  31.043 15.006  1.00 18.28  ? 144 ALA A C   1 
+ATOM   1088 O O   . ALA A 1 144 ? -1.454  30.619 16.136  1.00 16.03  ? 144 ALA A O   1 
+ATOM   1089 C CB  . ALA A 1 144 ? 0.024   31.173 13.184  1.00 15.83  ? 144 ALA A CB  1 
+ATOM   1090 N N   . ASP A 1 145 ? -2.787  30.750 14.354  1.00 22.07  ? 145 ASP A N   1 
+ATOM   1091 C CA  . ASP A 1 145 ? -3.843  29.901 14.873  1.00 26.87  ? 145 ASP A CA  1 
+ATOM   1092 C C   . ASP A 1 145 ? -4.337  30.269 16.264  1.00 30.19  ? 145 ASP A C   1 
+ATOM   1093 O O   . ASP A 1 145 ? -4.215  29.471 17.209  1.00 31.22  ? 145 ASP A O   1 
+ATOM   1094 C CB  . ASP A 1 145 ? -3.361  28.446 14.864  1.00 27.46  ? 145 ASP A CB  1 
+ATOM   1095 C CG  . ASP A 1 145 ? -4.480  27.428 14.974  1.00 28.13  ? 145 ASP A CG  1 
+ATOM   1096 O OD1 . ASP A 1 145 ? -5.665  27.778 15.013  1.00 26.50  ? 145 ASP A OD1 1 
+ATOM   1097 O OD2 . ASP A 1 145 ? -4.125  26.220 15.019  1.00 29.83  ? 145 ASP A OD2 1 
+ATOM   1098 N N   . PHE A 1 146 ? -4.866  31.470 16.423  1.00 34.40  ? 146 PHE A N   1 
+ATOM   1099 C CA  . PHE A 1 146 ? -5.403  31.933 17.690  1.00 39.62  ? 146 PHE A CA  1 
+ATOM   1100 C C   . PHE A 1 146 ? -6.678  32.753 17.465  1.00 41.68  ? 146 PHE A C   1 
+ATOM   1101 O O   . PHE A 1 146 ? -6.859  33.385 16.428  1.00 41.32  ? 146 PHE A O   1 
+ATOM   1102 C CB  . PHE A 1 146 ? -4.429  32.765 18.511  1.00 41.03  ? 146 PHE A CB  1 
+ATOM   1103 C CG  . PHE A 1 146 ? -4.063  34.103 17.947  1.00 41.87  ? 146 PHE A CG  1 
+ATOM   1104 C CD1 . PHE A 1 146 ? -3.215  34.189 16.857  1.00 41.95  ? 146 PHE A CD1 1 
+ATOM   1105 C CD2 . PHE A 1 146 ? -4.551  35.266 18.519  1.00 42.22  ? 146 PHE A CD2 1 
+ATOM   1106 C CE1 . PHE A 1 146 ? -2.862  35.414 16.340  1.00 41.96  ? 146 PHE A CE1 1 
+ATOM   1107 C CE2 . PHE A 1 146 ? -4.202  36.501 18.000  1.00 42.68  ? 146 PHE A CE2 1 
+ATOM   1108 C CZ  . PHE A 1 146 ? -3.364  36.565 16.913  1.00 42.78  ? 146 PHE A CZ  1 
+ATOM   1109 N N   . GLY A 1 147 ? -7.569  32.698 18.446  1.00 45.52  ? 147 GLY A N   1 
+ATOM   1110 C CA  . GLY A 1 147 ? -8.825  33.411 18.406  1.00 49.79  ? 147 GLY A CA  1 
+ATOM   1111 C C   . GLY A 1 147 ? -9.941  32.652 17.715  1.00 51.90  ? 147 GLY A C   1 
+ATOM   1112 O O   . GLY A 1 147 ? -11.044 33.196 17.606  1.00 53.68  ? 147 GLY A O   1 
+ATOM   1113 N N   . LEU A 1 148 ? -9.695  31.439 17.243  1.00 56.69  ? 148 LEU A N   1 
+ATOM   1114 C CA  . LEU A 1 148 ? -10.733 30.689 16.541  1.00 60.81  ? 148 LEU A CA  1 
+ATOM   1115 C C   . LEU A 1 148 ? -11.658 29.963 17.509  1.00 58.44  ? 148 LEU A C   1 
+ATOM   1116 O O   . LEU A 1 148 ? -12.787 30.446 17.704  1.00 64.35  ? 148 LEU A O   1 
+ATOM   1117 C CB  . LEU A 1 148 ? -10.108 29.745 15.514  1.00 60.44  ? 148 LEU A CB  1 
+ATOM   1118 C CG  . LEU A 1 148 ? -8.940  30.338 14.707  1.00 59.14  ? 148 LEU A CG  1 
+ATOM   1119 C CD1 . LEU A 1 148 ? -8.368  29.318 13.735  1.00 60.79  ? 148 LEU A CD1 1 
+ATOM   1120 C CD2 . LEU A 1 148 ? -9.380  31.571 13.915  1.00 60.64  ? 148 LEU A CD2 1 
+ATOM   1121 N N   . GLU A 1 162 ? -6.844  14.496 16.038  1.00 64.33  ? 162 GLU A N   1 
+ATOM   1122 C CA  . GLU A 1 162 ? -5.437  14.594 16.407  1.00 64.23  ? 162 GLU A CA  1 
+ATOM   1123 C C   . GLU A 1 162 ? -5.269  15.043 17.854  1.00 61.38  ? 162 GLU A C   1 
+ATOM   1124 O O   . GLU A 1 162 ? -5.678  16.153 18.194  1.00 61.16  ? 162 GLU A O   1 
+ATOM   1125 C CB  . GLU A 1 162 ? -4.699  15.563 15.482  1.00 68.38  ? 162 GLU A CB  1 
+ATOM   1126 C CG  . GLU A 1 162 ? -3.189  15.463 15.554  1.00 72.66  ? 162 GLU A CG  1 
+ATOM   1127 C CD  . GLU A 1 162 ? -2.465  16.511 14.737  1.00 74.28  ? 162 GLU A CD  1 
+ATOM   1128 O OE1 . GLU A 1 162 ? -3.122  17.333 14.062  1.00 76.96  ? 162 GLU A OE1 1 
+ATOM   1129 O OE2 . GLU A 1 162 ? -1.215  16.496 14.782  1.00 75.96  ? 162 GLU A OE2 1 
+ATOM   1130 N N   . VAL A 1 163 ? -4.675  14.186 18.681  1.00 58.41  ? 163 VAL A N   1 
+ATOM   1131 C CA  . VAL A 1 163 ? -4.459  14.534 20.085  1.00 55.42  ? 163 VAL A CA  1 
+ATOM   1132 C C   . VAL A 1 163 ? -3.593  15.789 20.153  1.00 53.05  ? 163 VAL A C   1 
+ATOM   1133 O O   . VAL A 1 163 ? -2.463  15.814 19.657  1.00 53.52  ? 163 VAL A O   1 
+ATOM   1134 C CB  . VAL A 1 163 ? -3.796  13.405 20.884  1.00 55.39  ? 163 VAL A CB  1 
+ATOM   1135 C CG1 . VAL A 1 163 ? -3.799  13.702 22.375  1.00 55.39  ? 163 VAL A CG1 1 
+ATOM   1136 C CG2 . VAL A 1 163 ? -4.434  12.066 20.573  1.00 55.44  ? 163 VAL A CG2 1 
+ATOM   1137 N N   . VAL A 1 164 ? -4.125  16.844 20.745  1.00 50.52  ? 164 VAL A N   1 
+ATOM   1138 C CA  . VAL A 1 164 ? -3.378  18.100 20.838  1.00 47.87  ? 164 VAL A CA  1 
+ATOM   1139 C C   . VAL A 1 164 ? -2.482  18.138 22.071  1.00 44.46  ? 164 VAL A C   1 
+ATOM   1140 O O   . VAL A 1 164 ? -2.848  17.696 23.155  1.00 44.41  ? 164 VAL A O   1 
+ATOM   1141 C CB  . VAL A 1 164 ? -4.330  19.310 20.826  1.00 48.40  ? 164 VAL A CB  1 
+ATOM   1142 C CG1 . VAL A 1 164 ? -3.561  20.622 20.825  1.00 48.70  ? 164 VAL A CG1 1 
+ATOM   1143 C CG2 . VAL A 1 164 ? -5.226  19.257 19.591  1.00 48.48  ? 164 VAL A CG2 1 
+ATOM   1144 N N   . THR A 1 165 ? -1.291  18.701 21.892  1.00 40.63  ? 165 THR A N   1 
+ATOM   1145 C CA  . THR A 1 165 ? -0.309  18.802 22.952  1.00 37.09  ? 165 THR A CA  1 
+ATOM   1146 C C   . THR A 1 165 ? -0.772  19.588 24.168  1.00 33.60  ? 165 THR A C   1 
+ATOM   1147 O O   . THR A 1 165 ? -1.390  20.652 24.098  1.00 32.34  ? 165 THR A O   1 
+ATOM   1148 C CB  . THR A 1 165 ? 1.038   19.336 22.438  1.00 37.45  ? 165 THR A CB  1 
+ATOM   1149 O OG1 . THR A 1 165 ? 2.058   18.809 23.302  1.00 37.40  ? 165 THR A OG1 1 
+ATOM   1150 C CG2 . THR A 1 165 ? 1.153   20.855 22.459  1.00 38.65  ? 165 THR A CG2 1 
+ATOM   1151 N N   . LEU A 1 166 ? -0.417  19.046 25.330  1.00 29.03  ? 166 LEU A N   1 
+ATOM   1152 C CA  . LEU A 1 166 ? -0.757  19.657 26.606  1.00 26.63  ? 166 LEU A CA  1 
+ATOM   1153 C C   . LEU A 1 166 ? 0.494   20.243 27.244  1.00 23.38  ? 166 LEU A C   1 
+ATOM   1154 O O   . LEU A 1 166 ? 0.475   20.866 28.297  1.00 21.44  ? 166 LEU A O   1 
+ATOM   1155 C CB  . LEU A 1 166 ? -1.327  18.608 27.567  1.00 27.14  ? 166 LEU A CB  1 
+ATOM   1156 C CG  . LEU A 1 166 ? -2.592  17.851 27.196  1.00 27.89  ? 166 LEU A CG  1 
+ATOM   1157 C CD1 . LEU A 1 166 ? -2.748  16.647 28.117  1.00 28.47  ? 166 LEU A CD1 1 
+ATOM   1158 C CD2 . LEU A 1 166 ? -3.832  18.727 27.284  1.00 28.93  ? 166 LEU A CD2 1 
+ATOM   1159 N N   . TRP A 1 167 ? 1.634   20.015 26.595  1.00 20.77  ? 167 TRP A N   1 
+ATOM   1160 C CA  . TRP A 1 167 ? 2.943   20.362 27.092  1.00 19.46  ? 167 TRP A CA  1 
+ATOM   1161 C C   . TRP A 1 167 ? 3.121   21.816 27.496  1.00 18.13  ? 167 TRP A C   1 
+ATOM   1162 O O   . TRP A 1 167 ? 3.963   22.100 28.356  1.00 18.23  ? 167 TRP A O   1 
+ATOM   1163 C CB  . TRP A 1 167 ? 4.016   19.992 26.055  1.00 20.17  ? 167 TRP A CB  1 
+ATOM   1164 C CG  . TRP A 1 167 ? 4.090   18.573 25.594  1.00 21.03  ? 167 TRP A CG  1 
+ATOM   1165 C CD1 . TRP A 1 167 ? 3.293   17.522 25.952  1.00 21.54  ? 167 TRP A CD1 1 
+ATOM   1166 C CD2 . TRP A 1 167 ? 5.047   18.038 24.665  1.00 21.25  ? 167 TRP A CD2 1 
+ATOM   1167 N NE1 . TRP A 1 167 ? 3.693   16.361 25.318  1.00 21.76  ? 167 TRP A NE1 1 
+ATOM   1168 C CE2 . TRP A 1 167 ? 4.774   16.658 24.522  1.00 22.15  ? 167 TRP A CE2 1 
+ATOM   1169 C CE3 . TRP A 1 167 ? 6.120   18.583 23.962  1.00 21.37  ? 167 TRP A CE3 1 
+ATOM   1170 C CZ2 . TRP A 1 167 ? 5.529   15.825 23.688  1.00 21.47  ? 167 TRP A CZ2 1 
+ATOM   1171 C CZ3 . TRP A 1 167 ? 6.870   17.766 23.130  1.00 21.90  ? 167 TRP A CZ3 1 
+ATOM   1172 C CH2 . TRP A 1 167 ? 6.561   16.403 23.003  1.00 21.68  ? 167 TRP A CH2 1 
+ATOM   1173 N N   . TYR A 1 168 ? 2.424   22.752 26.856  1.00 16.34  ? 168 TYR A N   1 
+ATOM   1174 C CA  . TYR A 1 168 ? 2.597   24.168 27.121  1.00 15.40  ? 168 TYR A CA  1 
+ATOM   1175 C C   . TYR A 1 168 ? 1.457   24.780 27.927  1.00 15.31  ? 168 TYR A C   1 
+ATOM   1176 O O   . TYR A 1 168 ? 1.350   26.001 28.047  1.00 14.98  ? 168 TYR A O   1 
+ATOM   1177 C CB  . TYR A 1 168 ? 2.752   24.928 25.770  1.00 14.36  ? 168 TYR A CB  1 
+ATOM   1178 C CG  . TYR A 1 168 ? 3.835   24.251 24.935  1.00 13.26  ? 168 TYR A CG  1 
+ATOM   1179 C CD1 . TYR A 1 168 ? 5.175   24.545 25.120  1.00 12.53  ? 168 TYR A CD1 1 
+ATOM   1180 C CD2 . TYR A 1 168 ? 3.485   23.262 24.031  1.00 12.93  ? 168 TYR A CD2 1 
+ATOM   1181 C CE1 . TYR A 1 168 ? 6.144   23.881 24.383  1.00 11.77  ? 168 TYR A CE1 1 
+ATOM   1182 C CE2 . TYR A 1 168 ? 4.454   22.602 23.294  1.00 12.65  ? 168 TYR A CE2 1 
+ATOM   1183 C CZ  . TYR A 1 168 ? 5.776   22.913 23.481  1.00 10.68  ? 168 TYR A CZ  1 
+ATOM   1184 O OH  . TYR A 1 168 ? 6.742   22.257 22.759  1.00 11.94  ? 168 TYR A OH  1 
+ATOM   1185 N N   . ARG A 1 169 ? 0.548   23.938 28.401  1.00 14.37  ? 169 ARG A N   1 
+ATOM   1186 C CA  . ARG A 1 169 ? -0.626  24.443 29.109  1.00 15.89  ? 169 ARG A CA  1 
+ATOM   1187 C C   . ARG A 1 169 ? -0.325  24.912 30.522  1.00 12.14  ? 169 ARG A C   1 
+ATOM   1188 O O   . ARG A 1 169 ? 0.340   24.202 31.303  1.00 10.82  ? 169 ARG A O   1 
+ATOM   1189 C CB  . ARG A 1 169 ? -1.686  23.324 29.136  1.00 19.86  ? 169 ARG A CB  1 
+ATOM   1190 C CG  . ARG A 1 169 ? -3.103  23.882 29.245  1.00 25.49  ? 169 ARG A CG  1 
+ATOM   1191 C CD  . ARG A 1 169 ? -4.150  22.800 29.046  1.00 29.33  ? 169 ARG A CD  1 
+ATOM   1192 N NE  . ARG A 1 169 ? -4.503  22.661 27.641  1.00 33.31  ? 169 ARG A NE  1 
+ATOM   1193 C CZ  . ARG A 1 169 ? -5.456  21.837 27.192  1.00 34.28  ? 169 ARG A CZ  1 
+ATOM   1194 N NH1 . ARG A 1 169 ? -6.159  21.083 28.031  1.00 35.82  ? 169 ARG A NH1 1 
+ATOM   1195 N NH2 . ARG A 1 169 ? -5.660  21.800 25.881  1.00 36.84  ? 169 ARG A NH2 1 
+ATOM   1196 N N   . ALA A 1 170 ? -0.825  26.095 30.884  1.00 10.21  ? 170 ALA A N   1 
+ATOM   1197 C CA  . ALA A 1 170 ? -0.629  26.605 32.243  1.00 11.05  ? 170 ALA A CA  1 
+ATOM   1198 C C   . ALA A 1 170 ? -1.374  25.792 33.305  1.00 11.19  ? 170 ALA A C   1 
+ATOM   1199 O O   . ALA A 1 170 ? -2.468  25.234 33.112  1.00 11.28  ? 170 ALA A O   1 
+ATOM   1200 C CB  . ALA A 1 170 ? -1.042  28.084 32.329  1.00 10.35  ? 170 ALA A CB  1 
+ATOM   1201 N N   . PRO A 1 171 ? -0.822  25.756 34.514  1.00 10.54  ? 171 PRO A N   1 
+ATOM   1202 C CA  . PRO A 1 171 ? -1.370  25.014 35.632  1.00 10.51  ? 171 PRO A CA  1 
+ATOM   1203 C C   . PRO A 1 171 ? -2.780  25.389 36.046  1.00 9.73   ? 171 PRO A C   1 
+ATOM   1204 O O   . PRO A 1 171 ? -3.542  24.483 36.348  1.00 8.47   ? 171 PRO A O   1 
+ATOM   1205 C CB  . PRO A 1 171 ? -0.352  25.205 36.748  1.00 10.67  ? 171 PRO A CB  1 
+ATOM   1206 C CG  . PRO A 1 171 ? 0.438   26.417 36.370  1.00 10.98  ? 171 PRO A CG  1 
+ATOM   1207 C CD  . PRO A 1 171 ? 0.469   26.404 34.868  1.00 10.61  ? 171 PRO A CD  1 
+ATOM   1208 N N   . GLU A 1 172 ? -3.184  26.658 35.987  1.00 11.00  ? 172 GLU A N   1 
+ATOM   1209 C CA  . GLU A 1 172 ? -4.552  27.048 36.329  1.00 11.66  ? 172 GLU A CA  1 
+ATOM   1210 C C   . GLU A 1 172 ? -5.561  26.465 35.343  1.00 14.19  ? 172 GLU A C   1 
+ATOM   1211 O O   . GLU A 1 172 ? -6.683  26.105 35.742  1.00 15.90  ? 172 GLU A O   1 
+ATOM   1212 C CB  . GLU A 1 172 ? -4.688  28.563 36.457  1.00 12.74  ? 172 GLU A CB  1 
+ATOM   1213 C CG  . GLU A 1 172 ? -4.350  29.328 35.190  1.00 11.99  ? 172 GLU A CG  1 
+ATOM   1214 C CD  . GLU A 1 172 ? -2.907  29.753 35.058  1.00 12.22  ? 172 GLU A CD  1 
+ATOM   1215 O OE1 . GLU A 1 172 ? -1.982  29.023 35.465  1.00 11.11  ? 172 GLU A OE1 1 
+ATOM   1216 O OE2 . GLU A 1 172 ? -2.706  30.886 34.564  1.00 13.45  ? 172 GLU A OE2 1 
+ATOM   1217 N N   . ILE A 1 173 ? -5.187  26.288 34.072  1.00 13.48  ? 173 ILE A N   1 
+ATOM   1218 C CA  . ILE A 1 173 ? -6.068  25.666 33.109  1.00 13.85  ? 173 ILE A CA  1 
+ATOM   1219 C C   . ILE A 1 173 ? -6.263  24.191 33.500  1.00 13.57  ? 173 ILE A C   1 
+ATOM   1220 O O   . ILE A 1 173 ? -7.386  23.688 33.555  1.00 13.78  ? 173 ILE A O   1 
+ATOM   1221 C CB  . ILE A 1 173 ? -5.530  25.719 31.671  1.00 13.50  ? 173 ILE A CB  1 
+ATOM   1222 C CG1 . ILE A 1 173 ? -5.414  27.153 31.163  1.00 13.29  ? 173 ILE A CG1 1 
+ATOM   1223 C CG2 . ILE A 1 173 ? -6.478  24.903 30.770  1.00 14.85  ? 173 ILE A CG2 1 
+ATOM   1224 C CD1 . ILE A 1 173 ? -4.692  27.236 29.823  1.00 13.69  ? 173 ILE A CD1 1 
+ATOM   1225 N N   . LEU A 1 174 ? -5.167  23.505 33.769  1.00 14.35  ? 174 LEU A N   1 
+ATOM   1226 C CA  . LEU A 1 174 ? -5.172  22.096 34.135  1.00 16.10  ? 174 LEU A CA  1 
+ATOM   1227 C C   . LEU A 1 174 ? -5.831  21.802 35.481  1.00 17.04  ? 174 LEU A C   1 
+ATOM   1228 O O   . LEU A 1 174 ? -6.253  20.662 35.707  1.00 17.82  ? 174 LEU A O   1 
+ATOM   1229 C CB  . LEU A 1 174 ? -3.739  21.543 34.157  1.00 16.55  ? 174 LEU A CB  1 
+ATOM   1230 C CG  . LEU A 1 174 ? -2.922  21.614 32.873  1.00 16.53  ? 174 LEU A CG  1 
+ATOM   1231 C CD1 . LEU A 1 174 ? -1.450  21.398 33.168  1.00 15.52  ? 174 LEU A CD1 1 
+ATOM   1232 C CD2 . LEU A 1 174 ? -3.436  20.599 31.861  1.00 17.18  ? 174 LEU A CD2 1 
+ATOM   1233 N N   . LEU A 1 175 ? -5.934  22.786 36.369  1.00 16.43  ? 175 LEU A N   1 
+ATOM   1234 C CA  . LEU A 1 175 ? -6.591  22.631 37.651  1.00 16.39  ? 175 LEU A CA  1 
+ATOM   1235 C C   . LEU A 1 175 ? -8.066  23.036 37.604  1.00 17.15  ? 175 LEU A C   1 
+ATOM   1236 O O   . LEU A 1 175 ? -8.749  23.114 38.632  1.00 15.61  ? 175 LEU A O   1 
+ATOM   1237 C CB  . LEU A 1 175 ? -5.855  23.402 38.744  1.00 16.87  ? 175 LEU A CB  1 
+ATOM   1238 C CG  . LEU A 1 175 ? -4.540  22.781 39.225  1.00 17.56  ? 175 LEU A CG  1 
+ATOM   1239 C CD1 . LEU A 1 175 ? -3.739  23.748 40.090  1.00 17.02  ? 175 LEU A CD1 1 
+ATOM   1240 C CD2 . LEU A 1 175 ? -4.802  21.504 40.015  1.00 17.60  ? 175 LEU A CD2 1 
+ATOM   1241 N N   . GLY A 1 176 ? -8.600  23.272 36.407  1.00 17.53  ? 176 GLY A N   1 
+ATOM   1242 C CA  . GLY A 1 176 ? -9.991  23.610 36.214  1.00 19.59  ? 176 GLY A CA  1 
+ATOM   1243 C C   . GLY A 1 176 ? -10.387 25.065 36.318  1.00 20.07  ? 176 GLY A C   1 
+ATOM   1244 O O   . GLY A 1 176 ? -11.572 25.378 36.548  1.00 21.66  ? 176 GLY A O   1 
+ATOM   1245 N N   . CYS A 1 177 ? -9.457  25.999 36.206  1.00 19.77  ? 177 CYS A N   1 
+ATOM   1246 C CA  . CYS A 1 177 ? -9.860  27.411 36.298  1.00 21.11  ? 177 CYS A CA  1 
+ATOM   1247 C C   . CYS A 1 177 ? -10.583 27.711 34.984  1.00 23.45  ? 177 CYS A C   1 
+ATOM   1248 O O   . CYS A 1 177 ? -10.042 27.385 33.936  1.00 20.81  ? 177 CYS A O   1 
+ATOM   1249 C CB  . CYS A 1 177 ? -8.689  28.324 36.546  1.00 21.19  ? 177 CYS A CB  1 
+ATOM   1250 S SG  . CYS A 1 177 ? -9.076  30.084 36.678  1.00 22.75  ? 177 CYS A SG  1 
+ATOM   1251 N N   . LYS A 1 178 ? -11.795 28.233 35.049  1.00 27.75  ? 178 LYS A N   1 
+ATOM   1252 C CA  . LYS A 1 178 ? -12.584 28.504 33.852  1.00 33.26  ? 178 LYS A CA  1 
+ATOM   1253 C C   . LYS A 1 178 ? -12.393 29.895 33.273  1.00 30.40  ? 178 LYS A C   1 
+ATOM   1254 O O   . LYS A 1 178 ? -12.529 30.122 32.068  1.00 29.42  ? 178 LYS A O   1 
+ATOM   1255 C CB  . LYS A 1 178 ? -14.072 28.286 34.209  1.00 41.65  ? 178 LYS A CB  1 
+ATOM   1256 C CG  . LYS A 1 178 ? -14.310 26.850 34.692  1.00 49.28  ? 178 LYS A CG  1 
+ATOM   1257 C CD  . LYS A 1 178 ? -15.725 26.667 35.215  1.00 56.27  ? 178 LYS A CD  1 
+ATOM   1258 C CE  . LYS A 1 178 ? -16.152 25.211 35.118  1.00 60.84  ? 178 LYS A CE  1 
+ATOM   1259 N NZ  . LYS A 1 178 ? -17.632 25.088 35.239  1.00 61.50  ? 178 LYS A NZ  1 
+ATOM   1260 N N   . TYR A 1 179 ? -12.082 30.856 34.138  1.00 28.52  ? 179 TYR A N   1 
+ATOM   1261 C CA  . TYR A 1 179 ? -11.860 32.235 33.729  1.00 27.92  ? 179 TYR A CA  1 
+ATOM   1262 C C   . TYR A 1 179 ? -10.400 32.662 33.815  1.00 24.31  ? 179 TYR A C   1 
+ATOM   1263 O O   . TYR A 1 179 ? -10.094 33.656 34.472  1.00 23.03  ? 179 TYR A O   1 
+ATOM   1264 C CB  . TYR A 1 179 ? -12.686 33.169 34.632  1.00 31.83  ? 179 TYR A CB  1 
+ATOM   1265 C CG  . TYR A 1 179 ? -14.152 32.808 34.553  1.00 35.31  ? 179 TYR A CG  1 
+ATOM   1266 C CD1 . TYR A 1 179 ? -14.901 33.214 33.458  1.00 37.08  ? 179 TYR A CD1 1 
+ATOM   1267 C CD2 . TYR A 1 179 ? -14.755 32.047 35.540  1.00 37.00  ? 179 TYR A CD2 1 
+ATOM   1268 C CE1 . TYR A 1 179 ? -16.237 32.886 33.360  1.00 38.87  ? 179 TYR A CE1 1 
+ATOM   1269 C CE2 . TYR A 1 179 ? -16.100 31.722 35.451  1.00 38.96  ? 179 TYR A CE2 1 
+ATOM   1270 C CZ  . TYR A 1 179 ? -16.830 32.141 34.360  1.00 39.21  ? 179 TYR A CZ  1 
+ATOM   1271 O OH  . TYR A 1 179 ? -18.165 31.824 34.233  1.00 40.14  ? 179 TYR A OH  1 
+ATOM   1272 N N   . TYR A 1 180 ? -9.523  31.911 33.185  1.00 22.74  ? 180 TYR A N   1 
+ATOM   1273 C CA  . TYR A 1 180 ? -8.098  32.200 33.195  1.00 23.26  ? 180 TYR A CA  1 
+ATOM   1274 C C   . TYR A 1 180 ? -7.799  33.484 32.409  1.00 22.72  ? 180 TYR A C   1 
+ATOM   1275 O O   . TYR A 1 180 ? -8.606  33.914 31.577  1.00 23.85  ? 180 TYR A O   1 
+ATOM   1276 C CB  . TYR A 1 180 ? -7.327  30.996 32.686  1.00 23.93  ? 180 TYR A CB  1 
+ATOM   1277 C CG  . TYR A 1 180 ? -7.799  30.464 31.348  1.00 25.22  ? 180 TYR A CG  1 
+ATOM   1278 C CD1 . TYR A 1 180 ? -7.381  31.029 30.152  1.00 26.41  ? 180 TYR A CD1 1 
+ATOM   1279 C CD2 . TYR A 1 180 ? -8.654  29.380 31.306  1.00 24.84  ? 180 TYR A CD2 1 
+ATOM   1280 C CE1 . TYR A 1 180 ? -7.823  30.517 28.935  1.00 28.05  ? 180 TYR A CE1 1 
+ATOM   1281 C CE2 . TYR A 1 180 ? -9.099  28.865 30.108  1.00 27.39  ? 180 TYR A CE2 1 
+ATOM   1282 C CZ  . TYR A 1 180 ? -8.675  29.436 28.927  1.00 28.22  ? 180 TYR A CZ  1 
+ATOM   1283 O OH  . TYR A 1 180 ? -9.110  28.944 27.717  1.00 30.94  ? 180 TYR A OH  1 
+ATOM   1284 N N   . SER A 1 181 ? -6.672  34.094 32.722  1.00 20.75  ? 181 SER A N   1 
+ATOM   1285 C CA  . SER A 1 181 ? -6.216  35.356 32.200  1.00 19.04  ? 181 SER A CA  1 
+ATOM   1286 C C   . SER A 1 181 ? -5.139  35.291 31.125  1.00 17.59  ? 181 SER A C   1 
+ATOM   1287 O O   . SER A 1 181 ? -4.662  34.231 30.751  1.00 16.03  ? 181 SER A O   1 
+ATOM   1288 C CB  . SER A 1 181 ? -5.563  36.148 33.368  1.00 19.04  ? 181 SER A CB  1 
+ATOM   1289 O OG  . SER A 1 181 ? -4.335  35.542 33.768  1.00 16.82  ? 181 SER A OG  1 
+ATOM   1290 N N   . THR A 1 182 ? -4.610  36.466 30.787  1.00 15.95  ? 182 THR A N   1 
+ATOM   1291 C CA  . THR A 1 182 ? -3.520  36.605 29.822  1.00 15.34  ? 182 THR A CA  1 
+ATOM   1292 C C   . THR A 1 182 ? -2.266  35.871 30.277  1.00 13.60  ? 182 THR A C   1 
+ATOM   1293 O O   . THR A 1 182 ? -1.427  35.455 29.486  1.00 11.76  ? 182 THR A O   1 
+ATOM   1294 C CB  . THR A 1 182 ? -3.210  38.096 29.575  1.00 15.28  ? 182 THR A CB  1 
+ATOM   1295 O OG1 . THR A 1 182 ? -2.938  38.744 30.825  1.00 16.00  ? 182 THR A OG1 1 
+ATOM   1296 C CG2 . THR A 1 182 ? -4.424  38.771 28.949  1.00 15.59  ? 182 THR A CG2 1 
+ATOM   1297 N N   . ALA A 1 183 ? -2.081  35.686 31.579  1.00 12.64  ? 183 ALA A N   1 
+ATOM   1298 C CA  . ALA A 1 183 ? -0.968  34.959 32.158  1.00 11.77  ? 183 ALA A CA  1 
+ATOM   1299 C C   . ALA A 1 183 ? -0.782  33.552 31.603  1.00 9.77   ? 183 ALA A C   1 
+ATOM   1300 O O   . ALA A 1 183 ? 0.365   33.082 31.586  1.00 9.50   ? 183 ALA A O   1 
+ATOM   1301 C CB  . ALA A 1 183 ? -1.161  34.842 33.678  1.00 11.40  ? 183 ALA A CB  1 
+ATOM   1302 N N   . VAL A 1 184 ? -1.819  32.872 31.108  1.00 10.00  ? 184 VAL A N   1 
+ATOM   1303 C CA  . VAL A 1 184 ? -1.600  31.548 30.520  1.00 9.94   ? 184 VAL A CA  1 
+ATOM   1304 C C   . VAL A 1 184 ? -0.730  31.643 29.266  1.00 10.68  ? 184 VAL A C   1 
+ATOM   1305 O O   . VAL A 1 184 ? -0.020  30.672 28.966  1.00 9.31   ? 184 VAL A O   1 
+ATOM   1306 C CB  . VAL A 1 184 ? -2.885  30.766 30.220  1.00 10.21  ? 184 VAL A CB  1 
+ATOM   1307 C CG1 . VAL A 1 184 ? -3.828  30.811 31.421  1.00 10.80  ? 184 VAL A CG1 1 
+ATOM   1308 C CG2 . VAL A 1 184 ? -3.593  31.231 28.963  1.00 9.43   ? 184 VAL A CG2 1 
+ATOM   1309 N N   . ASP A 1 185 ? -0.727  32.787 28.560  1.00 9.71   ? 185 ASP A N   1 
+ATOM   1310 C CA  . ASP A 1 185 ? 0.135   32.868 27.363  1.00 11.12  ? 185 ASP A CA  1 
+ATOM   1311 C C   . ASP A 1 185 ? 1.593   33.065 27.759  1.00 10.69  ? 185 ASP A C   1 
+ATOM   1312 O O   . ASP A 1 185 ? 2.504   32.593 27.074  1.00 11.63  ? 185 ASP A O   1 
+ATOM   1313 C CB  . ASP A 1 185 ? -0.300  33.965 26.404  1.00 11.21  ? 185 ASP A CB  1 
+ATOM   1314 C CG  . ASP A 1 185 ? -1.638  33.751 25.755  1.00 12.20  ? 185 ASP A CG  1 
+ATOM   1315 O OD1 . ASP A 1 185 ? -2.076  32.589 25.537  1.00 12.56  ? 185 ASP A OD1 1 
+ATOM   1316 O OD2 . ASP A 1 185 ? -2.272  34.785 25.428  1.00 12.12  ? 185 ASP A OD2 1 
+ATOM   1317 N N   . ILE A 1 186 ? 1.822   33.717 28.903  1.00 9.66   ? 186 ILE A N   1 
+ATOM   1318 C CA  . ILE A 1 186 ? 3.194   33.882 29.412  1.00 10.32  ? 186 ILE A CA  1 
+ATOM   1319 C C   . ILE A 1 186 ? 3.756   32.530 29.847  1.00 10.12  ? 186 ILE A C   1 
+ATOM   1320 O O   . ILE A 1 186 ? 4.921   32.214 29.591  1.00 9.22   ? 186 ILE A O   1 
+ATOM   1321 C CB  . ILE A 1 186 ? 3.213   34.931 30.544  1.00 9.93   ? 186 ILE A CB  1 
+ATOM   1322 C CG1 . ILE A 1 186 ? 2.795   36.309 29.985  1.00 10.76  ? 186 ILE A CG1 1 
+ATOM   1323 C CG2 . ILE A 1 186 ? 4.574   35.042 31.222  1.00 12.08  ? 186 ILE A CG2 1 
+ATOM   1324 C CD1 . ILE A 1 186 ? 3.588   36.789 28.783  1.00 8.75   ? 186 ILE A CD1 1 
+ATOM   1325 N N   . TRP A 1 187 ? 2.931   31.685 30.470  1.00 10.93  ? 187 TRP A N   1 
+ATOM   1326 C CA  . TRP A 1 187 ? 3.355   30.335 30.863  1.00 9.81   ? 187 TRP A CA  1 
+ATOM   1327 C C   . TRP A 1 187 ? 3.845   29.568 29.636  1.00 9.15   ? 187 TRP A C   1 
+ATOM   1328 O O   . TRP A 1 187 ? 4.967   29.071 29.543  1.00 8.47   ? 187 TRP A O   1 
+ATOM   1329 C CB  . TRP A 1 187 ? 2.242   29.543 31.551  1.00 8.61   ? 187 TRP A CB  1 
+ATOM   1330 C CG  . TRP A 1 187 ? 2.653   28.136 31.904  1.00 9.86   ? 187 TRP A CG  1 
+ATOM   1331 C CD1 . TRP A 1 187 ? 2.627   27.045 31.082  1.00 9.08   ? 187 TRP A CD1 1 
+ATOM   1332 C CD2 . TRP A 1 187 ? 3.159   27.667 33.164  1.00 10.02  ? 187 TRP A CD2 1 
+ATOM   1333 N NE1 . TRP A 1 187 ? 3.106   25.931 31.740  1.00 10.19  ? 187 TRP A NE1 1 
+ATOM   1334 C CE2 . TRP A 1 187 ? 3.432   26.302 33.030  1.00 9.64   ? 187 TRP A CE2 1 
+ATOM   1335 C CE3 . TRP A 1 187 ? 3.410   28.286 34.392  1.00 11.54  ? 187 TRP A CE3 1 
+ATOM   1336 C CZ2 . TRP A 1 187 ? 3.920   25.523 34.080  1.00 12.29  ? 187 TRP A CZ2 1 
+ATOM   1337 C CZ3 . TRP A 1 187 ? 3.907   27.529 35.452  1.00 11.93  ? 187 TRP A CZ3 1 
+ATOM   1338 C CH2 . TRP A 1 187 ? 4.174   26.165 35.273  1.00 12.84  ? 187 TRP A CH2 1 
+ATOM   1339 N N   . SER A 1 188 ? 2.975   29.420 28.652  1.00 9.22   ? 188 SER A N   1 
+ATOM   1340 C CA  . SER A 1 188 ? 3.270   28.731 27.407  1.00 8.85   ? 188 SER A CA  1 
+ATOM   1341 C C   . SER A 1 188 ? 4.528   29.221 26.737  1.00 8.19   ? 188 SER A C   1 
+ATOM   1342 O O   . SER A 1 188 ? 5.357   28.408 26.313  1.00 8.22   ? 188 SER A O   1 
+ATOM   1343 C CB  . SER A 1 188 ? 2.102   28.850 26.410  1.00 10.49  ? 188 SER A CB  1 
+ATOM   1344 O OG  . SER A 1 188 ? 0.889   28.474 27.043  1.00 9.45   ? 188 SER A OG  1 
+ATOM   1345 N N   . LEU A 1 189 ? 4.750   30.542 26.706  1.00 7.90   ? 189 LEU A N   1 
+ATOM   1346 C CA  . LEU A 1 189 ? 5.955   31.062 26.053  1.00 7.43   ? 189 LEU A CA  1 
+ATOM   1347 C C   . LEU A 1 189 ? 7.227   30.723 26.824  1.00 7.12   ? 189 LEU A C   1 
+ATOM   1348 O O   . LEU A 1 189 ? 8.293   30.549 26.232  1.00 6.39   ? 189 LEU A O   1 
+ATOM   1349 C CB  . LEU A 1 189 ? 5.838   32.587 25.917  1.00 8.92   ? 189 LEU A CB  1 
+ATOM   1350 C CG  . LEU A 1 189 ? 6.987   33.287 25.177  1.00 10.31  ? 189 LEU A CG  1 
+ATOM   1351 C CD1 . LEU A 1 189 ? 7.293   32.612 23.854  1.00 10.61  ? 189 LEU A CD1 1 
+ATOM   1352 C CD2 . LEU A 1 189 ? 6.616   34.745 24.955  1.00 9.74   ? 189 LEU A CD2 1 
+ATOM   1353 N N   . GLY A 1 190 ? 7.115   30.628 28.150  1.00 6.21   ? 190 GLY A N   1 
+ATOM   1354 C CA  . GLY A 1 190 ? 8.276   30.315 28.990  1.00 5.71   ? 190 GLY A CA  1 
+ATOM   1355 C C   . GLY A 1 190 ? 8.611   28.837 28.708  1.00 6.34   ? 190 GLY A C   1 
+ATOM   1356 O O   . GLY A 1 190 ? 9.795   28.499 28.555  1.00 8.07   ? 190 GLY A O   1 
+ATOM   1357 N N   . CYS A 1 191 ? 7.587   28.005 28.576  1.00 6.87   ? 191 CYS A N   1 
+ATOM   1358 C CA  . CYS A 1 191 ? 7.817   26.601 28.194  1.00 8.91   ? 191 CYS A CA  1 
+ATOM   1359 C C   . CYS A 1 191 ? 8.530   26.478 26.846  1.00 9.81   ? 191 CYS A C   1 
+ATOM   1360 O O   . CYS A 1 191 ? 9.419   25.648 26.607  1.00 9.53   ? 191 CYS A O   1 
+ATOM   1361 C CB  . CYS A 1 191 ? 6.465   25.881 28.166  1.00 8.90   ? 191 CYS A CB  1 
+ATOM   1362 S SG  . CYS A 1 191 ? 5.853   25.558 29.854  1.00 11.10  ? 191 CYS A SG  1 
+ATOM   1363 N N   . ILE A 1 192 ? 8.156   27.318 25.879  1.00 8.89   ? 192 ILE A N   1 
+ATOM   1364 C CA  . ILE A 1 192 ? 8.798   27.313 24.567  1.00 8.39   ? 192 ILE A CA  1 
+ATOM   1365 C C   . ILE A 1 192 ? 10.240  27.785 24.667  1.00 8.41   ? 192 ILE A C   1 
+ATOM   1366 O O   . ILE A 1 192 ? 11.160  27.274 24.025  1.00 8.63   ? 192 ILE A O   1 
+ATOM   1367 C CB  . ILE A 1 192 ? 7.995   28.177 23.568  1.00 7.51   ? 192 ILE A CB  1 
+ATOM   1368 C CG1 . ILE A 1 192 ? 6.661   27.498 23.280  1.00 8.82   ? 192 ILE A CG1 1 
+ATOM   1369 C CG2 . ILE A 1 192 ? 8.807   28.423 22.299  1.00 8.40   ? 192 ILE A CG2 1 
+ATOM   1370 C CD1 . ILE A 1 192 ? 5.664   28.293 22.448  1.00 9.09   ? 192 ILE A CD1 1 
+ATOM   1371 N N   . PHE A 1 193 ? 10.468  28.810 25.469  1.00 9.04   ? 193 PHE A N   1 
+ATOM   1372 C CA  . PHE A 1 193 ? 11.787  29.394 25.709  1.00 9.83   ? 193 PHE A CA  1 
+ATOM   1373 C C   . PHE A 1 193 ? 12.743  28.360 26.277  1.00 10.53  ? 193 PHE A C   1 
+ATOM   1374 O O   . PHE A 1 193 ? 13.853  28.131 25.761  1.00 9.38   ? 193 PHE A O   1 
+ATOM   1375 C CB  . PHE A 1 193 ? 11.583  30.612 26.624  1.00 10.49  ? 193 PHE A CB  1 
+ATOM   1376 C CG  . PHE A 1 193 ? 12.803  31.363 27.070  1.00 11.45  ? 193 PHE A CG  1 
+ATOM   1377 C CD1 . PHE A 1 193 ? 14.009  31.320 26.395  1.00 11.57  ? 193 PHE A CD1 1 
+ATOM   1378 C CD2 . PHE A 1 193 ? 12.722  32.119 28.234  1.00 12.82  ? 193 PHE A CD2 1 
+ATOM   1379 C CE1 . PHE A 1 193 ? 15.117  32.008 26.861  1.00 12.16  ? 193 PHE A CE1 1 
+ATOM   1380 C CE2 . PHE A 1 193 ? 13.826  32.816 28.705  1.00 14.00  ? 193 PHE A CE2 1 
+ATOM   1381 C CZ  . PHE A 1 193 ? 15.031  32.757 28.010  1.00 12.84  ? 193 PHE A CZ  1 
+ATOM   1382 N N   . ALA A 1 194 ? 12.286  27.619 27.302  1.00 10.62  ? 194 ALA A N   1 
+ATOM   1383 C CA  . ALA A 1 194 ? 13.121  26.570 27.892  1.00 11.09  ? 194 ALA A CA  1 
+ATOM   1384 C C   . ALA A 1 194 ? 13.494  25.518 26.859  1.00 12.15  ? 194 ALA A C   1 
+ATOM   1385 O O   . ALA A 1 194 ? 14.653  25.099 26.793  1.00 12.77  ? 194 ALA A O   1 
+ATOM   1386 C CB  . ALA A 1 194 ? 12.412  25.959 29.092  1.00 9.03   ? 194 ALA A CB  1 
+ATOM   1387 N N   . GLU A 1 195 ? 12.544  25.094 26.039  1.00 13.07  ? 195 GLU A N   1 
+ATOM   1388 C CA  . GLU A 1 195 ? 12.781  24.103 24.983  1.00 12.82  ? 195 GLU A CA  1 
+ATOM   1389 C C   . GLU A 1 195 ? 13.763  24.564 23.910  1.00 13.14  ? 195 GLU A C   1 
+ATOM   1390 O O   . GLU A 1 195 ? 14.491  23.724 23.355  1.00 12.62  ? 195 GLU A O   1 
+ATOM   1391 C CB  . GLU A 1 195 ? 11.459  23.759 24.287  1.00 11.74  ? 195 GLU A CB  1 
+ATOM   1392 C CG  . GLU A 1 195 ? 11.467  22.500 23.455  1.00 13.30  ? 195 GLU A CG  1 
+ATOM   1393 C CD  . GLU A 1 195 ? 10.106  22.067 22.970  1.00 13.48  ? 195 GLU A CD  1 
+ATOM   1394 O OE1 . GLU A 1 195 ? 9.062   22.382 23.574  1.00 12.41  ? 195 GLU A OE1 1 
+ATOM   1395 O OE2 . GLU A 1 195 ? 10.047  21.403 21.921  1.00 16.76  ? 195 GLU A OE2 1 
+ATOM   1396 N N   . MET A 1 196 ? 13.751  25.854 23.542  1.00 12.18  ? 196 MET A N   1 
+ATOM   1397 C CA  . MET A 1 196 ? 14.696  26.355 22.538  1.00 12.94  ? 196 MET A CA  1 
+ATOM   1398 C C   . MET A 1 196 ? 16.130  26.291 23.070  1.00 12.53  ? 196 MET A C   1 
+ATOM   1399 O O   . MET A 1 196 ? 17.066  25.902 22.363  1.00 11.28  ? 196 MET A O   1 
+ATOM   1400 C CB  . MET A 1 196 ? 14.387  27.794 22.093  1.00 12.96  ? 196 MET A CB  1 
+ATOM   1401 C CG  . MET A 1 196 ? 13.238  27.906 21.086  1.00 13.66  ? 196 MET A CG  1 
+ATOM   1402 S SD  . MET A 1 196 ? 13.062  29.606 20.438  1.00 14.66  ? 196 MET A SD  1 
+ATOM   1403 C CE  . MET A 1 196 ? 12.076  30.344 21.713  1.00 14.73  ? 196 MET A CE  1 
+ATOM   1404 N N   . VAL A 1 197 ? 16.292  26.596 24.354  1.00 10.00  ? 197 VAL A N   1 
+ATOM   1405 C CA  . VAL A 1 197 ? 17.591  26.569 25.009  1.00 10.67  ? 197 VAL A CA  1 
+ATOM   1406 C C   . VAL A 1 197 ? 18.126  25.170 25.243  1.00 12.00  ? 197 VAL A C   1 
+ATOM   1407 O O   . VAL A 1 197 ? 19.303  24.922 24.967  1.00 12.62  ? 197 VAL A O   1 
+ATOM   1408 C CB  . VAL A 1 197 ? 17.519  27.322 26.369  1.00 10.42  ? 197 VAL A CB  1 
+ATOM   1409 C CG1 . VAL A 1 197 ? 18.775  27.122 27.200  1.00 9.61   ? 197 VAL A CG1 1 
+ATOM   1410 C CG2 . VAL A 1 197 ? 17.269  28.811 26.147  1.00 10.41  ? 197 VAL A CG2 1 
+ATOM   1411 N N   . THR A 1 198 ? 17.314  24.243 25.752  1.00 13.03  ? 198 THR A N   1 
+ATOM   1412 C CA  . THR A 1 198 ? 17.836  22.904 26.076  1.00 14.01  ? 198 THR A CA  1 
+ATOM   1413 C C   . THR A 1 198 ? 17.699  21.881 24.972  1.00 15.83  ? 198 THR A C   1 
+ATOM   1414 O O   . THR A 1 198 ? 18.306  20.803 24.964  1.00 14.64  ? 198 THR A O   1 
+ATOM   1415 C CB  . THR A 1 198 ? 17.116  22.376 27.346  1.00 13.57  ? 198 THR A CB  1 
+ATOM   1416 O OG1 . THR A 1 198 ? 15.761  22.033 27.048  1.00 11.63  ? 198 THR A OG1 1 
+ATOM   1417 C CG2 . THR A 1 198 ? 17.142  23.439 28.447  1.00 14.05  ? 198 THR A CG2 1 
+ATOM   1418 N N   . ARG A 1 199 ? 16.826  22.135 24.004  1.00 17.86  ? 199 ARG A N   1 
+ATOM   1419 C CA  . ARG A 1 199 ? 16.537  21.256 22.889  1.00 21.16  ? 199 ARG A CA  1 
+ATOM   1420 C C   . ARG A 1 199 ? 15.749  20.027 23.340  1.00 22.46  ? 199 ARG A C   1 
+ATOM   1421 O O   . ARG A 1 199 ? 15.823  18.958 22.754  1.00 22.46  ? 199 ARG A O   1 
+ATOM   1422 C CB  . ARG A 1 199 ? 17.777  20.819 22.124  1.00 22.37  ? 199 ARG A CB  1 
+ATOM   1423 C CG  . ARG A 1 199 ? 18.603  21.979 21.591  1.00 25.71  ? 199 ARG A CG  1 
+ATOM   1424 C CD  . ARG A 1 199 ? 19.899  21.457 20.976  1.00 28.06  ? 199 ARG A CD  1 
+ATOM   1425 N NE  . ARG A 1 199 ? 21.016  22.214 21.517  1.00 31.44  ? 199 ARG A NE  1 
+ATOM   1426 C CZ  . ARG A 1 199 ? 22.258  21.764 21.618  1.00 32.14  ? 199 ARG A CZ  1 
+ATOM   1427 N NH1 . ARG A 1 199 ? 22.541  20.542 21.202  1.00 33.80  ? 199 ARG A NH1 1 
+ATOM   1428 N NH2 . ARG A 1 199 ? 23.190  22.556 22.124  1.00 33.06  ? 199 ARG A NH2 1 
+ATOM   1429 N N   . ARG A 1 200 ? 14.937  20.216 24.371  1.00 24.30  ? 200 ARG A N   1 
+ATOM   1430 C CA  . ARG A 1 200 ? 14.090  19.166 24.909  1.00 25.71  ? 200 ARG A CA  1 
+ATOM   1431 C C   . ARG A 1 200 ? 12.806  19.747 25.505  1.00 22.83  ? 200 ARG A C   1 
+ATOM   1432 O O   . ARG A 1 200 ? 12.897  20.806 26.130  1.00 20.39  ? 200 ARG A O   1 
+ATOM   1433 C CB  . ARG A 1 200 ? 14.862  18.461 26.029  1.00 29.91  ? 200 ARG A CB  1 
+ATOM   1434 C CG  . ARG A 1 200 ? 14.958  16.959 25.807  1.00 34.07  ? 200 ARG A CG  1 
+ATOM   1435 C CD  . ARG A 1 200 ? 15.335  16.298 27.133  1.00 38.38  ? 200 ARG A CD  1 
+ATOM   1436 N NE  . ARG A 1 200 ? 14.427  15.185 27.380  1.00 42.08  ? 200 ARG A NE  1 
+ATOM   1437 C CZ  . ARG A 1 200 ? 14.741  14.059 28.001  1.00 43.22  ? 200 ARG A CZ  1 
+ATOM   1438 N NH1 . ARG A 1 200 ? 15.957  13.864 28.479  1.00 43.24  ? 200 ARG A NH1 1 
+ATOM   1439 N NH2 . ARG A 1 200 ? 13.804  13.129 28.144  1.00 44.78  ? 200 ARG A NH2 1 
+ATOM   1440 N N   . ALA A 1 201 ? 11.676  19.082 25.281  1.00 20.50  ? 201 ALA A N   1 
+ATOM   1441 C CA  . ALA A 1 201 ? 10.426  19.632 25.833  1.00 20.64  ? 201 ALA A CA  1 
+ATOM   1442 C C   . ALA A 1 201 ? 10.598  19.757 27.344  1.00 20.26  ? 201 ALA A C   1 
+ATOM   1443 O O   . ALA A 1 201 ? 11.162  18.847 27.966  1.00 21.15  ? 201 ALA A O   1 
+ATOM   1444 C CB  . ALA A 1 201 ? 9.239   18.773 25.468  1.00 19.98  ? 201 ALA A CB  1 
+ATOM   1445 N N   . LEU A 1 202 ? 10.120  20.844 27.928  1.00 18.98  ? 202 LEU A N   1 
+ATOM   1446 C CA  . LEU A 1 202 ? 10.249  21.043 29.362  1.00 17.64  ? 202 LEU A CA  1 
+ATOM   1447 C C   . LEU A 1 202 ? 9.345   20.145 30.187  1.00 18.01  ? 202 LEU A C   1 
+ATOM   1448 O O   . LEU A 1 202 ? 9.794   19.569 31.182  1.00 16.07  ? 202 LEU A O   1 
+ATOM   1449 C CB  . LEU A 1 202 ? 9.940   22.505 29.712  1.00 17.13  ? 202 LEU A CB  1 
+ATOM   1450 C CG  . LEU A 1 202 ? 10.096  22.877 31.188  1.00 16.72  ? 202 LEU A CG  1 
+ATOM   1451 C CD1 . LEU A 1 202 ? 11.451  22.455 31.740  1.00 16.37  ? 202 LEU A CD1 1 
+ATOM   1452 C CD2 . LEU A 1 202 ? 9.879   24.379 31.369  1.00 17.16  ? 202 LEU A CD2 1 
+ATOM   1453 N N   . PHE A 1 203 ? 8.053   20.081 29.859  1.00 16.45  ? 203 PHE A N   1 
+ATOM   1454 C CA  . PHE A 1 203 ? 7.059   19.282 30.543  1.00 17.22  ? 203 PHE A CA  1 
+ATOM   1455 C C   . PHE A 1 203 ? 6.196   18.500 29.548  1.00 18.32  ? 203 PHE A C   1 
+ATOM   1456 O O   . PHE A 1 203 ? 5.068   18.881 29.224  1.00 16.41  ? 203 PHE A O   1 
+ATOM   1457 C CB  . PHE A 1 203 ? 6.135   20.162 31.388  1.00 17.50  ? 203 PHE A CB  1 
+ATOM   1458 C CG  . PHE A 1 203 ? 6.768   21.072 32.398  1.00 17.14  ? 203 PHE A CG  1 
+ATOM   1459 C CD1 . PHE A 1 203 ? 7.556   20.554 33.419  1.00 18.37  ? 203 PHE A CD1 1 
+ATOM   1460 C CD2 . PHE A 1 203 ? 6.595   22.441 32.346  1.00 17.24  ? 203 PHE A CD2 1 
+ATOM   1461 C CE1 . PHE A 1 203 ? 8.144   21.373 34.362  1.00 17.13  ? 203 PHE A CE1 1 
+ATOM   1462 C CE2 . PHE A 1 203 ? 7.174   23.262 33.291  1.00 17.85  ? 203 PHE A CE2 1 
+ATOM   1463 C CZ  . PHE A 1 203 ? 7.961   22.738 34.298  1.00 17.61  ? 203 PHE A CZ  1 
+ATOM   1464 N N   . PRO A 1 204 ? 6.734   17.417 28.986  1.00 19.28  ? 204 PRO A N   1 
+ATOM   1465 C CA  . PRO A 1 204 ? 6.049   16.633 27.981  1.00 20.96  ? 204 PRO A CA  1 
+ATOM   1466 C C   . PRO A 1 204 ? 5.031   15.656 28.549  1.00 22.08  ? 204 PRO A C   1 
+ATOM   1467 O O   . PRO A 1 204 ? 5.272   14.431 28.534  1.00 22.43  ? 204 PRO A O   1 
+ATOM   1468 C CB  . PRO A 1 204 ? 7.183   15.911 27.259  1.00 19.48  ? 204 PRO A CB  1 
+ATOM   1469 C CG  . PRO A 1 204 ? 8.241   15.750 28.285  1.00 20.34  ? 204 PRO A CG  1 
+ATOM   1470 C CD  . PRO A 1 204 ? 8.102   16.905 29.250  1.00 19.77  ? 204 PRO A CD  1 
+ATOM   1471 N N   . GLY A 1 205 ? 3.865   16.174 28.957  1.00 21.22  ? 205 GLY A N   1 
+ATOM   1472 C CA  . GLY A 1 205 ? 2.865   15.280 29.561  1.00 22.12  ? 205 GLY A CA  1 
+ATOM   1473 C C   . GLY A 1 205 ? 2.089   14.557 28.466  1.00 22.07  ? 205 GLY A C   1 
+ATOM   1474 O O   . GLY A 1 205 ? 2.074   15.021 27.318  1.00 21.91  ? 205 GLY A O   1 
+ATOM   1475 N N   . ASP A 1 206 ? 1.430   13.469 28.826  1.00 21.36  ? 206 ASP A N   1 
+ATOM   1476 C CA  . ASP A 1 206 ? 0.644   12.720 27.835  1.00 22.97  ? 206 ASP A CA  1 
+ATOM   1477 C C   . ASP A 1 206 ? -0.775  12.510 28.358  1.00 22.91  ? 206 ASP A C   1 
+ATOM   1478 O O   . ASP A 1 206 ? -1.575  11.733 27.843  1.00 23.91  ? 206 ASP A O   1 
+ATOM   1479 C CB  . ASP A 1 206 ? 1.322   11.429 27.395  1.00 22.88  ? 206 ASP A CB  1 
+ATOM   1480 C CG  . ASP A 1 206 ? 1.529   10.441 28.521  1.00 24.08  ? 206 ASP A CG  1 
+ATOM   1481 O OD1 . ASP A 1 206 ? 1.376   10.833 29.696  1.00 22.38  ? 206 ASP A OD1 1 
+ATOM   1482 O OD2 . ASP A 1 206 ? 1.835   9.262  28.226  1.00 24.88  ? 206 ASP A OD2 1 
+ATOM   1483 N N   . SER A 1 207 ? -1.119  13.295 29.372  1.00 21.25  ? 207 SER A N   1 
+ATOM   1484 C CA  . SER A 1 207 ? -2.427  13.324 29.991  1.00 21.25  ? 207 SER A CA  1 
+ATOM   1485 C C   . SER A 1 207 ? -2.456  14.502 30.974  1.00 19.59  ? 207 SER A C   1 
+ATOM   1486 O O   . SER A 1 207 ? -1.391  14.966 31.384  1.00 18.31  ? 207 SER A O   1 
+ATOM   1487 C CB  . SER A 1 207 ? -2.759  12.032 30.741  1.00 20.47  ? 207 SER A CB  1 
+ATOM   1488 O OG  . SER A 1 207 ? -2.025  11.994 31.955  1.00 19.42  ? 207 SER A OG  1 
+ATOM   1489 N N   . GLU A 1 208 ? -3.634  15.009 31.303  1.00 19.60  ? 208 GLU A N   1 
+ATOM   1490 C CA  . GLU A 1 208 ? -3.695  16.175 32.189  1.00 21.23  ? 208 GLU A CA  1 
+ATOM   1491 C C   . GLU A 1 208 ? -3.031  15.922 33.529  1.00 20.85  ? 208 GLU A C   1 
+ATOM   1492 O O   . GLU A 1 208 ? -2.331  16.818 34.036  1.00 20.10  ? 208 GLU A O   1 
+ATOM   1493 C CB  . GLU A 1 208 ? -5.108  16.722 32.332  1.00 24.10  ? 208 GLU A CB  1 
+ATOM   1494 C CG  . GLU A 1 208 ? -5.685  17.206 31.003  1.00 28.63  ? 208 GLU A CG  1 
+ATOM   1495 C CD  . GLU A 1 208 ? -6.968  17.996 31.142  1.00 30.88  ? 208 GLU A CD  1 
+ATOM   1496 O OE1 . GLU A 1 208 ? -7.219  18.612 32.202  1.00 30.78  ? 208 GLU A OE1 1 
+ATOM   1497 O OE2 . GLU A 1 208 ? -7.739  18.013 30.157  1.00 33.33  ? 208 GLU A OE2 1 
+ATOM   1498 N N   . ILE A 1 209 ? -3.207  14.735 34.124  1.00 19.59  ? 209 ILE A N   1 
+ATOM   1499 C CA  . ILE A 1 209 ? -2.545  14.470 35.404  1.00 18.43  ? 209 ILE A CA  1 
+ATOM   1500 C C   . ILE A 1 209 ? -1.050  14.279 35.214  1.00 18.16  ? 209 ILE A C   1 
+ATOM   1501 O O   . ILE A 1 209 ? -0.265  14.721 36.048  1.00 18.86  ? 209 ILE A O   1 
+ATOM   1502 C CB  . ILE A 1 209 ? -3.196  13.314 36.188  1.00 18.27  ? 209 ILE A CB  1 
+ATOM   1503 C CG1 . ILE A 1 209 ? -2.947  13.511 37.684  1.00 18.42  ? 209 ILE A CG1 1 
+ATOM   1504 C CG2 . ILE A 1 209 ? -2.702  11.940 35.762  1.00 17.19  ? 209 ILE A CG2 1 
+ATOM   1505 C CD1 . ILE A 1 209 ? -3.405  14.833 38.256  1.00 17.05  ? 209 ILE A CD1 1 
+ATOM   1506 N N   . ASP A 1 210 ? -0.605  13.679 34.115  1.00 18.69  ? 210 ASP A N   1 
+ATOM   1507 C CA  . ASP A 1 210 ? 0.827   13.545 33.853  1.00 18.17  ? 210 ASP A CA  1 
+ATOM   1508 C C   . ASP A 1 210 ? 1.435   14.938 33.669  1.00 16.42  ? 210 ASP A C   1 
+ATOM   1509 O O   . ASP A 1 210 ? 2.483   15.254 34.218  1.00 14.45  ? 210 ASP A O   1 
+ATOM   1510 C CB  . ASP A 1 210 ? 1.094   12.626 32.660  1.00 20.43  ? 210 ASP A CB  1 
+ATOM   1511 C CG  . ASP A 1 210 ? 2.568   12.279 32.509  1.00 21.77  ? 210 ASP A CG  1 
+ATOM   1512 O OD1 . ASP A 1 210 ? 3.122   11.599 33.404  1.00 22.80  ? 210 ASP A OD1 1 
+ATOM   1513 O OD2 . ASP A 1 210 ? 3.208   12.675 31.524  1.00 19.59  ? 210 ASP A OD2 1 
+ATOM   1514 N N   . GLN A 1 211 ? 0.745   15.816 32.940  1.00 16.19  ? 211 GLN A N   1 
+ATOM   1515 C CA  . GLN A 1 211 ? 1.218   17.184 32.732  1.00 15.01  ? 211 GLN A CA  1 
+ATOM   1516 C C   . GLN A 1 211 ? 1.393   17.923 34.061  1.00 14.12  ? 211 GLN A C   1 
+ATOM   1517 O O   . GLN A 1 211 ? 2.441   18.446 34.394  1.00 11.39  ? 211 GLN A O   1 
+ATOM   1518 C CB  . GLN A 1 211 ? 0.231   17.930 31.830  1.00 16.06  ? 211 GLN A CB  1 
+ATOM   1519 C CG  . GLN A 1 211 ? 0.741   19.263 31.284  1.00 15.07  ? 211 GLN A CG  1 
+ATOM   1520 C CD  . GLN A 1 211 ? 1.971   19.086 30.397  1.00 15.75  ? 211 GLN A CD  1 
+ATOM   1521 O OE1 . GLN A 1 211 ? 2.080   18.096 29.663  1.00 16.34  ? 211 GLN A OE1 1 
+ATOM   1522 N NE2 . GLN A 1 211 ? 2.881   20.047 30.465  1.00 13.91  ? 211 GLN A NE2 1 
+ATOM   1523 N N   . LEU A 1 212 ? 0.372   17.885 34.908  1.00 14.28  ? 212 LEU A N   1 
+ATOM   1524 C CA  . LEU A 1 212 ? 0.400   18.487 36.240  1.00 16.16  ? 212 LEU A CA  1 
+ATOM   1525 C C   . LEU A 1 212 ? 1.549   17.966 37.102  1.00 15.50  ? 212 LEU A C   1 
+ATOM   1526 O O   . LEU A 1 212 ? 2.312   18.740 37.678  1.00 15.21  ? 212 LEU A O   1 
+ATOM   1527 C CB  . LEU A 1 212 ? -0.894  18.167 36.959  1.00 16.60  ? 212 LEU A CB  1 
+ATOM   1528 C CG  . LEU A 1 212 ? -1.911  19.197 37.386  1.00 18.80  ? 212 LEU A CG  1 
+ATOM   1529 C CD1 . LEU A 1 212 ? -1.607  20.629 36.998  1.00 17.75  ? 212 LEU A CD1 1 
+ATOM   1530 C CD2 . LEU A 1 212 ? -3.296  18.757 36.917  1.00 18.90  ? 212 LEU A CD2 1 
+ATOM   1531 N N   . PHE A 1 213 ? 1.711   16.653 37.129  1.00 17.01  ? 213 PHE A N   1 
+ATOM   1532 C CA  . PHE A 1 213 ? 2.746   16.030 37.963  1.00 17.16  ? 213 PHE A CA  1 
+ATOM   1533 C C   . PHE A 1 213 ? 4.142   16.332 37.451  1.00 16.91  ? 213 PHE A C   1 
+ATOM   1534 O O   . PHE A 1 213 ? 5.060   16.525 38.259  1.00 14.93  ? 213 PHE A O   1 
+ATOM   1535 C CB  . PHE A 1 213 ? 2.477   14.536 38.118  1.00 19.02  ? 213 PHE A CB  1 
+ATOM   1536 C CG  . PHE A 1 213 ? 1.366   14.155 39.063  1.00 20.98  ? 213 PHE A CG  1 
+ATOM   1537 C CD1 . PHE A 1 213 ? 0.582   15.110 39.678  1.00 21.69  ? 213 PHE A CD1 1 
+ATOM   1538 C CD2 . PHE A 1 213 ? 1.100   12.822 39.342  1.00 21.97  ? 213 PHE A CD2 1 
+ATOM   1539 C CE1 . PHE A 1 213 ? -0.430  14.765 40.546  1.00 22.62  ? 213 PHE A CE1 1 
+ATOM   1540 C CE2 . PHE A 1 213 ? 0.081   12.464 40.218  1.00 22.00  ? 213 PHE A CE2 1 
+ATOM   1541 C CZ  . PHE A 1 213 ? -0.691  13.436 40.818  1.00 21.66  ? 213 PHE A CZ  1 
+ATOM   1542 N N   . ARG A 1 214 ? 4.324   16.422 36.126  1.00 14.96  ? 214 ARG A N   1 
+ATOM   1543 C CA  . ARG A 1 214 ? 5.637   16.786 35.605  1.00 15.63  ? 214 ARG A CA  1 
+ATOM   1544 C C   . ARG A 1 214 ? 5.971   18.214 36.036  1.00 15.35  ? 214 ARG A C   1 
+ATOM   1545 O O   . ARG A 1 214 ? 7.072   18.490 36.508  1.00 14.66  ? 214 ARG A O   1 
+ATOM   1546 C CB  . ARG A 1 214 ? 5.702   16.619 34.104  1.00 15.63  ? 214 ARG A CB  1 
+ATOM   1547 C CG  . ARG A 1 214 ? 5.748   15.170 33.623  1.00 17.59  ? 214 ARG A CG  1 
+ATOM   1548 C CD  . ARG A 1 214 ? 5.731   15.147 32.093  1.00 19.99  ? 214 ARG A CD  1 
+ATOM   1549 N NE  . ARG A 1 214 ? 5.916   13.803 31.562  1.00 21.82  ? 214 ARG A NE  1 
+ATOM   1550 C CZ  . ARG A 1 214 ? 7.099   13.230 31.377  1.00 22.85  ? 214 ARG A CZ  1 
+ATOM   1551 N NH1 . ARG A 1 214 ? 8.209   13.892 31.684  1.00 23.11  ? 214 ARG A NH1 1 
+ATOM   1552 N NH2 . ARG A 1 214 ? 7.173   12.000 30.887  1.00 24.29  ? 214 ARG A NH2 1 
+ATOM   1553 N N   . ILE A 1 215 ? 4.991   19.111 35.967  1.00 15.32  ? 215 ILE A N   1 
+ATOM   1554 C CA  . ILE A 1 215 ? 5.190   20.483 36.459  1.00 16.23  ? 215 ILE A CA  1 
+ATOM   1555 C C   . ILE A 1 215 ? 5.479   20.435 37.965  1.00 16.39  ? 215 ILE A C   1 
+ATOM   1556 O O   . ILE A 1 215 ? 6.383   21.081 38.496  1.00 16.45  ? 215 ILE A O   1 
+ATOM   1557 C CB  . ILE A 1 215 ? 3.924   21.319 36.207  1.00 16.57  ? 215 ILE A CB  1 
+ATOM   1558 C CG1 . ILE A 1 215 ? 3.669   21.535 34.706  1.00 15.51  ? 215 ILE A CG1 1 
+ATOM   1559 C CG2 . ILE A 1 215 ? 3.984   22.663 36.934  1.00 15.87  ? 215 ILE A CG2 1 
+ATOM   1560 C CD1 . ILE A 1 215 ? 2.238   22.030 34.444  1.00 13.82  ? 215 ILE A CD1 1 
+ATOM   1561 N N   . PHE A 1 216 ? 4.720   19.617 38.711  1.00 16.35  ? 216 PHE A N   1 
+ATOM   1562 C CA  . PHE A 1 216 ? 4.925   19.528 40.160  1.00 15.84  ? 216 PHE A CA  1 
+ATOM   1563 C C   . PHE A 1 216 ? 6.312   19.021 40.530  1.00 16.09  ? 216 PHE A C   1 
+ATOM   1564 O O   . PHE A 1 216 ? 6.939   19.556 41.457  1.00 12.77  ? 216 PHE A O   1 
+ATOM   1565 C CB  . PHE A 1 216 ? 3.848   18.692 40.855  1.00 14.64  ? 216 PHE A CB  1 
+ATOM   1566 C CG  . PHE A 1 216 ? 2.438   19.216 40.788  1.00 14.40  ? 216 PHE A CG  1 
+ATOM   1567 C CD1 . PHE A 1 216 ? 2.136   20.460 40.245  1.00 14.16  ? 216 PHE A CD1 1 
+ATOM   1568 C CD2 . PHE A 1 216 ? 1.387   18.481 41.305  1.00 13.53  ? 216 PHE A CD2 1 
+ATOM   1569 C CE1 . PHE A 1 216 ? 0.847   20.936 40.212  1.00 14.16  ? 216 PHE A CE1 1 
+ATOM   1570 C CE2 . PHE A 1 216 ? 0.087   18.932 41.255  1.00 13.23  ? 216 PHE A CE2 1 
+ATOM   1571 C CZ  . PHE A 1 216 ? -0.192  20.178 40.711  1.00 14.32  ? 216 PHE A CZ  1 
+ATOM   1572 N N   . ARG A 1 217 ? 6.821   18.000 39.839  1.00 16.46  ? 217 ARG A N   1 
+ATOM   1573 C CA  . ARG A 1 217 ? 8.123   17.435 40.134  1.00 19.79  ? 217 ARG A CA  1 
+ATOM   1574 C C   . ARG A 1 217 ? 9.246   18.446 39.932  1.00 19.34  ? 217 ARG A C   1 
+ATOM   1575 O O   . ARG A 1 217 ? 10.260  18.435 40.639  1.00 18.68  ? 217 ARG A O   1 
+ATOM   1576 C CB  . ARG A 1 217 ? 8.378   16.144 39.340  1.00 23.84  ? 217 ARG A CB  1 
+ATOM   1577 C CG  . ARG A 1 217 ? 7.316   15.075 39.584  1.00 29.24  ? 217 ARG A CG  1 
+ATOM   1578 C CD  . ARG A 1 217 ? 7.647   13.716 39.010  1.00 34.20  ? 217 ARG A CD  1 
+ATOM   1579 N NE  . ARG A 1 217 ? 7.135   13.443 37.676  1.00 38.25  ? 217 ARG A NE  1 
+ATOM   1580 C CZ  . ARG A 1 217 ? 5.958   12.902 37.384  1.00 40.45  ? 217 ARG A CZ  1 
+ATOM   1581 N NH1 . ARG A 1 217 ? 5.111   12.569 38.352  1.00 42.45  ? 217 ARG A NH1 1 
+ATOM   1582 N NH2 . ARG A 1 217 ? 5.620   12.694 36.112  1.00 42.53  ? 217 ARG A NH2 1 
+ATOM   1583 N N   . THR A 1 218 ? 9.105   19.329 38.942  1.00 18.33  ? 218 THR A N   1 
+ATOM   1584 C CA  . THR A 1 218 ? 10.139  20.339 38.712  1.00 17.81  ? 218 THR A CA  1 
+ATOM   1585 C C   . THR A 1 218 ? 9.969   21.575 39.582  1.00 17.40  ? 218 THR A C   1 
+ATOM   1586 O O   . THR A 1 218 ? 10.911  22.069 40.206  1.00 19.74  ? 218 THR A O   1 
+ATOM   1587 C CB  . THR A 1 218 ? 10.140  20.745 37.218  1.00 17.39  ? 218 THR A CB  1 
+ATOM   1588 O OG1 . THR A 1 218 ? 10.568  19.578 36.501  1.00 17.68  ? 218 THR A OG1 1 
+ATOM   1589 C CG2 . THR A 1 218 ? 11.069  21.898 36.924  1.00 15.96  ? 218 THR A CG2 1 
+ATOM   1590 N N   . LEU A 1 219 ? 8.788   22.153 39.617  1.00 16.56  ? 219 LEU A N   1 
+ATOM   1591 C CA  . LEU A 1 219 ? 8.538   23.416 40.293  1.00 16.50  ? 219 LEU A CA  1 
+ATOM   1592 C C   . LEU A 1 219 ? 8.035   23.243 41.716  1.00 16.72  ? 219 LEU A C   1 
+ATOM   1593 O O   . LEU A 1 219 ? 7.911   24.248 42.424  1.00 16.12  ? 219 LEU A O   1 
+ATOM   1594 C CB  . LEU A 1 219 ? 7.556   24.246 39.446  1.00 16.17  ? 219 LEU A CB  1 
+ATOM   1595 C CG  . LEU A 1 219 ? 8.036   24.635 38.040  1.00 17.01  ? 219 LEU A CG  1 
+ATOM   1596 C CD1 . LEU A 1 219 ? 7.006   25.494 37.323  1.00 18.15  ? 219 LEU A CD1 1 
+ATOM   1597 C CD2 . LEU A 1 219 ? 9.354   25.392 38.079  1.00 17.35  ? 219 LEU A CD2 1 
+ATOM   1598 N N   . GLY A 1 220 ? 7.848   22.005 42.165  1.00 15.71  ? 220 GLY A N   1 
+ATOM   1599 C CA  . GLY A 1 220 ? 7.321   21.780 43.518  1.00 18.44  ? 220 GLY A CA  1 
+ATOM   1600 C C   . GLY A 1 220 ? 5.802   21.779 43.549  1.00 17.92  ? 220 GLY A C   1 
+ATOM   1601 O O   . GLY A 1 220 ? 5.155   22.518 42.795  1.00 18.96  ? 220 GLY A O   1 
+ATOM   1602 N N   . THR A 1 221 ? 5.194   20.900 44.363  1.00 18.76  ? 221 THR A N   1 
+ATOM   1603 C CA  . THR A 1 221 ? 3.726   20.898 44.445  1.00 18.52  ? 221 THR A CA  1 
+ATOM   1604 C C   . THR A 1 221 ? 3.265   22.238 45.015  1.00 18.66  ? 221 THR A C   1 
+ATOM   1605 O O   . THR A 1 221 ? 3.697   22.658 46.090  1.00 18.54  ? 221 THR A O   1 
+ATOM   1606 C CB  . THR A 1 221 ? 3.154   19.748 45.278  1.00 17.90  ? 221 THR A CB  1 
+ATOM   1607 O OG1 . THR A 1 221 ? 3.742   18.509 44.850  1.00 18.32  ? 221 THR A OG1 1 
+ATOM   1608 C CG2 . THR A 1 221 ? 1.652   19.632 45.094  1.00 17.08  ? 221 THR A CG2 1 
+ATOM   1609 N N   . PRO A 1 222 ? 2.399   22.934 44.289  1.00 18.48  ? 222 PRO A N   1 
+ATOM   1610 C CA  . PRO A 1 222 ? 1.900   24.221 44.720  1.00 18.77  ? 222 PRO A CA  1 
+ATOM   1611 C C   . PRO A 1 222 ? 0.954   24.053 45.906  1.00 20.49  ? 222 PRO A C   1 
+ATOM   1612 O O   . PRO A 1 222 ? 0.205   23.069 45.987  1.00 17.50  ? 222 PRO A O   1 
+ATOM   1613 C CB  . PRO A 1 222 ? 1.191   24.760 43.481  1.00 18.82  ? 222 PRO A CB  1 
+ATOM   1614 C CG  . PRO A 1 222 ? 0.690   23.519 42.803  1.00 18.10  ? 222 PRO A CG  1 
+ATOM   1615 C CD  . PRO A 1 222 ? 1.805   22.523 42.996  1.00 18.75  ? 222 PRO A CD  1 
+ATOM   1616 N N   . ASP A 1 223 ? 0.992   25.028 46.804  1.00 20.42  ? 223 ASP A N   1 
+ATOM   1617 C CA  . ASP A 1 223 ? 0.157   25.008 47.993  1.00 22.89  ? 223 ASP A CA  1 
+ATOM   1618 C C   . ASP A 1 223 ? -0.296  26.433 48.281  1.00 21.08  ? 223 ASP A C   1 
+ATOM   1619 O O   . ASP A 1 223 ? -0.037  27.297 47.443  1.00 20.43  ? 223 ASP A O   1 
+ATOM   1620 C CB  . ASP A 1 223 ? 0.914   24.443 49.203  1.00 26.41  ? 223 ASP A CB  1 
+ATOM   1621 C CG  . ASP A 1 223 ? 2.201   25.190 49.500  1.00 29.05  ? 223 ASP A CG  1 
+ATOM   1622 O OD1 . ASP A 1 223 ? 2.508   26.264 48.950  1.00 30.39  ? 223 ASP A OD1 1 
+ATOM   1623 O OD2 . ASP A 1 223 ? 2.952   24.627 50.331  1.00 31.74  ? 223 ASP A OD2 1 
+ATOM   1624 N N   . GLU A 1 224 ? -0.888  26.683 49.441  1.00 19.37  ? 224 GLU A N   1 
+ATOM   1625 C CA  . GLU A 1 224 ? -1.360  28.024 49.766  1.00 19.68  ? 224 GLU A CA  1 
+ATOM   1626 C C   . GLU A 1 224 ? -0.293  29.077 50.016  1.00 18.97  ? 224 GLU A C   1 
+ATOM   1627 O O   . GLU A 1 224 ? -0.648  30.278 50.004  1.00 17.86  ? 224 GLU A O   1 
+ATOM   1628 C CB  . GLU A 1 224 ? -2.324  27.969 50.961  1.00 20.73  ? 224 GLU A CB  1 
+ATOM   1629 C CG  . GLU A 1 224 ? -3.689  27.405 50.670  1.00 20.36  ? 224 GLU A CG  1 
+ATOM   1630 C CD  . GLU A 1 224 ? -4.564  28.189 49.730  1.00 19.80  ? 224 GLU A CD  1 
+ATOM   1631 O OE1 . GLU A 1 224 ? -4.531  29.425 49.772  1.00 20.33  ? 224 GLU A OE1 1 
+ATOM   1632 O OE2 . GLU A 1 224 ? -5.323  27.599 48.925  1.00 19.48  ? 224 GLU A OE2 1 
+ATOM   1633 N N   . VAL A 1 225 ? 0.967   28.708 50.207  1.00 19.57  ? 225 VAL A N   1 
+ATOM   1634 C CA  . VAL A 1 225 ? 2.048   29.668 50.408  1.00 21.17  ? 225 VAL A CA  1 
+ATOM   1635 C C   . VAL A 1 225 ? 2.446   30.383 49.114  1.00 20.93  ? 225 VAL A C   1 
+ATOM   1636 O O   . VAL A 1 225 ? 2.620   31.602 49.082  1.00 22.20  ? 225 VAL A O   1 
+ATOM   1637 C CB  . VAL A 1 225 ? 3.331   28.990 50.938  1.00 21.41  ? 225 VAL A CB  1 
+ATOM   1638 C CG1 . VAL A 1 225 ? 4.374   30.032 51.351  1.00 21.47  ? 225 VAL A CG1 1 
+ATOM   1639 C CG2 . VAL A 1 225 ? 3.054   28.076 52.122  1.00 22.25  ? 225 VAL A CG2 1 
+ATOM   1640 N N   . VAL A 1 226 ? 2.715   29.608 48.080  1.00 21.95  ? 226 VAL A N   1 
+ATOM   1641 C CA  . VAL A 1 226 ? 3.143   30.137 46.792  1.00 22.84  ? 226 VAL A CA  1 
+ATOM   1642 C C   . VAL A 1 226 ? 1.963   30.491 45.898  1.00 22.69  ? 226 VAL A C   1 
+ATOM   1643 O O   . VAL A 1 226 ? 2.134   31.343 45.014  1.00 22.20  ? 226 VAL A O   1 
+ATOM   1644 C CB  . VAL A 1 226 ? 4.122   29.185 46.086  1.00 23.73  ? 226 VAL A CB  1 
+ATOM   1645 C CG1 . VAL A 1 226 ? 3.510   27.828 45.790  1.00 23.96  ? 226 VAL A CG1 1 
+ATOM   1646 C CG2 . VAL A 1 226 ? 4.636   29.808 44.781  1.00 25.40  ? 226 VAL A CG2 1 
+ATOM   1647 N N   . TRP A 1 227 ? 0.786   29.908 46.135  1.00 20.93  ? 227 TRP A N   1 
+ATOM   1648 C CA  . TRP A 1 227 ? -0.382  30.175 45.288  1.00 19.34  ? 227 TRP A CA  1 
+ATOM   1649 C C   . TRP A 1 227 ? -1.660  30.247 46.119  1.00 20.11  ? 227 TRP A C   1 
+ATOM   1650 O O   . TRP A 1 227 ? -2.402  29.281 46.252  1.00 19.43  ? 227 TRP A O   1 
+ATOM   1651 C CB  . TRP A 1 227 ? -0.522  29.122 44.191  1.00 18.34  ? 227 TRP A CB  1 
+ATOM   1652 C CG  . TRP A 1 227 ? -1.499  29.333 43.069  1.00 16.54  ? 227 TRP A CG  1 
+ATOM   1653 C CD1 . TRP A 1 227 ? -2.406  30.336 42.925  1.00 15.50  ? 227 TRP A CD1 1 
+ATOM   1654 C CD2 . TRP A 1 227 ? -1.655  28.491 41.899  1.00 15.94  ? 227 TRP A CD2 1 
+ATOM   1655 N NE1 . TRP A 1 227 ? -3.114  30.175 41.759  1.00 15.44  ? 227 TRP A NE1 1 
+ATOM   1656 C CE2 . TRP A 1 227 ? -2.671  29.050 41.109  1.00 16.17  ? 227 TRP A CE2 1 
+ATOM   1657 C CE3 . TRP A 1 227 ? -1.018  27.329 41.448  1.00 15.61  ? 227 TRP A CE3 1 
+ATOM   1658 C CZ2 . TRP A 1 227 ? -3.082  28.492 39.894  1.00 16.32  ? 227 TRP A CZ2 1 
+ATOM   1659 C CZ3 . TRP A 1 227 ? -1.422  26.763 40.255  1.00 15.91  ? 227 TRP A CZ3 1 
+ATOM   1660 C CH2 . TRP A 1 227 ? -2.451  27.341 39.485  1.00 16.18  ? 227 TRP A CH2 1 
+ATOM   1661 N N   . PRO A 1 228 ? -1.941  31.413 46.690  1.00 20.39  ? 228 PRO A N   1 
+ATOM   1662 C CA  . PRO A 1 228 ? -3.127  31.639 47.493  1.00 20.45  ? 228 PRO A CA  1 
+ATOM   1663 C C   . PRO A 1 228 ? -4.393  31.266 46.719  1.00 20.74  ? 228 PRO A C   1 
+ATOM   1664 O O   . PRO A 1 228 ? -4.601  31.734 45.597  1.00 17.90  ? 228 PRO A O   1 
+ATOM   1665 C CB  . PRO A 1 228 ? -3.111  33.129 47.804  1.00 19.56  ? 228 PRO A CB  1 
+ATOM   1666 C CG  . PRO A 1 228 ? -1.712  33.586 47.582  1.00 19.28  ? 228 PRO A CG  1 
+ATOM   1667 C CD  . PRO A 1 228 ? -1.101  32.635 46.596  1.00 20.68  ? 228 PRO A CD  1 
+ATOM   1668 N N   . GLY A 1 229 ? -5.179  30.355 47.300  1.00 20.15  ? 229 GLY A N   1 
+ATOM   1669 C CA  . GLY A 1 229 ? -6.403  29.911 46.666  1.00 21.71  ? 229 GLY A CA  1 
+ATOM   1670 C C   . GLY A 1 229 ? -6.218  28.672 45.801  1.00 22.81  ? 229 GLY A C   1 
+ATOM   1671 O O   . GLY A 1 229 ? -7.231  28.120 45.341  1.00 23.98  ? 229 GLY A O   1 
+ATOM   1672 N N   . VAL A 1 230 ? -4.986  28.204 45.584  1.00 22.42  ? 230 VAL A N   1 
+ATOM   1673 C CA  . VAL A 1 230 ? -4.815  27.027 44.721  1.00 23.55  ? 230 VAL A CA  1 
+ATOM   1674 C C   . VAL A 1 230 ? -5.635  25.843 45.206  1.00 23.96  ? 230 VAL A C   1 
+ATOM   1675 O O   . VAL A 1 230 ? -6.318  25.199 44.394  1.00 23.31  ? 230 VAL A O   1 
+ATOM   1676 C CB  . VAL A 1 230 ? -3.351  26.600 44.540  1.00 22.56  ? 230 VAL A CB  1 
+ATOM   1677 C CG1 . VAL A 1 230 ? -2.804  25.904 45.773  1.00 21.31  ? 230 VAL A CG1 1 
+ATOM   1678 C CG2 . VAL A 1 230 ? -3.214  25.670 43.338  1.00 23.10  ? 230 VAL A CG2 1 
+ATOM   1679 N N   . THR A 1 231 ? -5.655  25.565 46.513  1.00 24.82  ? 231 THR A N   1 
+ATOM   1680 C CA  . THR A 1 231 ? -6.345  24.409 47.071  1.00 24.70  ? 231 THR A CA  1 
+ATOM   1681 C C   . THR A 1 231 ? -7.857  24.433 46.925  1.00 26.09  ? 231 THR A C   1 
+ATOM   1682 O O   . THR A 1 231 ? -8.509  23.394 47.088  1.00 26.66  ? 231 THR A O   1 
+ATOM   1683 C CB  . THR A 1 231 ? -5.934  24.111 48.526  1.00 24.30  ? 231 THR A CB  1 
+ATOM   1684 O OG1 . THR A 1 231 ? -6.357  25.129 49.438  1.00 23.28  ? 231 THR A OG1 1 
+ATOM   1685 C CG2 . THR A 1 231 ? -4.418  23.956 48.611  1.00 24.75  ? 231 THR A CG2 1 
+ATOM   1686 N N   . SER A 1 232 ? -8.457  25.538 46.530  1.00 27.75  ? 232 SER A N   1 
+ATOM   1687 C CA  . SER A 1 232 ? -9.867  25.683 46.258  1.00 29.83  ? 232 SER A CA  1 
+ATOM   1688 C C   . SER A 1 232 ? -10.217 25.397 44.798  1.00 29.91  ? 232 SER A C   1 
+ATOM   1689 O O   . SER A 1 232 ? -11.402 25.246 44.478  1.00 30.40  ? 232 SER A O   1 
+ATOM   1690 C CB  . SER A 1 232 ? -10.341 27.113 46.559  1.00 30.80  ? 232 SER A CB  1 
+ATOM   1691 O OG  . SER A 1 232 ? -10.462 27.335 47.954  1.00 31.92  ? 232 SER A OG  1 
+ATOM   1692 N N   . MET A 1 233 ? -9.206  25.404 43.931  1.00 28.80  ? 233 MET A N   1 
+ATOM   1693 C CA  . MET A 1 233 ? -9.441  25.203 42.500  1.00 28.51  ? 233 MET A CA  1 
+ATOM   1694 C C   . MET A 1 233 ? -10.223 23.919 42.238  1.00 26.75  ? 233 MET A C   1 
+ATOM   1695 O O   . MET A 1 233 ? -10.066 22.914 42.921  1.00 23.49  ? 233 MET A O   1 
+ATOM   1696 C CB  . MET A 1 233 ? -8.095  25.208 41.777  1.00 29.86  ? 233 MET A CB  1 
+ATOM   1697 C CG  . MET A 1 233 ? -7.331  26.517 41.966  1.00 32.23  ? 233 MET A CG  1 
+ATOM   1698 S SD  . MET A 1 233 ? -7.013  27.330 40.399  1.00 35.73  ? 233 MET A SD  1 
+ATOM   1699 C CE  . MET A 1 233 ? -8.694  27.500 39.796  1.00 34.58  ? 233 MET A CE  1 
+ATOM   1700 N N   . PRO A 1 234 ? -11.057 23.935 41.204  1.00 26.55  ? 234 PRO A N   1 
+ATOM   1701 C CA  . PRO A 1 234 ? -11.926 22.815 40.865  1.00 25.98  ? 234 PRO A CA  1 
+ATOM   1702 C C   . PRO A 1 234 ? -11.323 21.430 40.884  1.00 24.62  ? 234 PRO A C   1 
+ATOM   1703 O O   . PRO A 1 234 ? -11.882 20.517 41.496  1.00 23.73  ? 234 PRO A O   1 
+ATOM   1704 C CB  . PRO A 1 234 ? -12.421 23.180 39.462  1.00 26.45  ? 234 PRO A CB  1 
+ATOM   1705 C CG  . PRO A 1 234 ? -12.488 24.665 39.486  1.00 26.33  ? 234 PRO A CG  1 
+ATOM   1706 C CD  . PRO A 1 234 ? -11.346 25.124 40.363  1.00 26.37  ? 234 PRO A CD  1 
+ATOM   1707 N N   . ASP A 1 235 ? -10.195 21.205 40.220  1.00 23.24  ? 235 ASP A N   1 
+ATOM   1708 C CA  . ASP A 1 235 ? -9.586  19.885 40.117  1.00 22.65  ? 235 ASP A CA  1 
+ATOM   1709 C C   . ASP A 1 235 ? -8.425  19.663 41.081  1.00 21.61  ? 235 ASP A C   1 
+ATOM   1710 O O   . ASP A 1 235 ? -7.676  18.699 40.969  1.00 18.92  ? 235 ASP A O   1 
+ATOM   1711 C CB  . ASP A 1 235 ? -9.145  19.618 38.670  1.00 22.02  ? 235 ASP A CB  1 
+ATOM   1712 C CG  . ASP A 1 235 ? -10.290 19.815 37.694  1.00 23.08  ? 235 ASP A CG  1 
+ATOM   1713 O OD1 . ASP A 1 235 ? -11.443 19.564 38.087  1.00 22.92  ? 235 ASP A OD1 1 
+ATOM   1714 O OD2 . ASP A 1 235 ? -10.065 20.225 36.536  1.00 23.84  ? 235 ASP A OD2 1 
+ATOM   1715 N N   . TYR A 1 236 ? -8.244  20.574 42.035  1.00 21.87  ? 236 TYR A N   1 
+ATOM   1716 C CA  . TYR A 1 236 ? -7.170  20.409 43.010  1.00 21.93  ? 236 TYR A CA  1 
+ATOM   1717 C C   . TYR A 1 236 ? -7.536  19.259 43.956  1.00 20.83  ? 236 TYR A C   1 
+ATOM   1718 O O   . TYR A 1 236 ? -8.688  19.168 44.383  1.00 20.63  ? 236 TYR A O   1 
+ATOM   1719 C CB  . TYR A 1 236 ? -6.948  21.702 43.801  1.00 23.15  ? 236 TYR A CB  1 
+ATOM   1720 C CG  . TYR A 1 236 ? -5.867  21.519 44.849  1.00 26.21  ? 236 TYR A CG  1 
+ATOM   1721 C CD1 . TYR A 1 236 ? -4.528  21.727 44.573  1.00 27.49  ? 236 TYR A CD1 1 
+ATOM   1722 C CD2 . TYR A 1 236 ? -6.216  21.084 46.119  1.00 27.87  ? 236 TYR A CD2 1 
+ATOM   1723 C CE1 . TYR A 1 236 ? -3.553  21.533 45.540  1.00 28.97  ? 236 TYR A CE1 1 
+ATOM   1724 C CE2 . TYR A 1 236 ? -5.264  20.886 47.100  1.00 28.74  ? 236 TYR A CE2 1 
+ATOM   1725 C CZ  . TYR A 1 236 ? -3.942  21.106 46.795  1.00 29.84  ? 236 TYR A CZ  1 
+ATOM   1726 O OH  . TYR A 1 236 ? -3.010  20.899 47.790  1.00 32.51  ? 236 TYR A OH  1 
+ATOM   1727 N N   . LYS A 1 237 ? -6.569  18.426 44.292  1.00 19.92  ? 237 LYS A N   1 
+ATOM   1728 C CA  . LYS A 1 237 ? -6.785  17.319 45.222  1.00 20.90  ? 237 LYS A CA  1 
+ATOM   1729 C C   . LYS A 1 237 ? -5.772  17.350 46.359  1.00 19.96  ? 237 LYS A C   1 
+ATOM   1730 O O   . LYS A 1 237 ? -4.569  17.228 46.135  1.00 19.21  ? 237 LYS A O   1 
+ATOM   1731 C CB  . LYS A 1 237 ? -6.649  15.969 44.513  1.00 20.73  ? 237 LYS A CB  1 
+ATOM   1732 C CG  . LYS A 1 237 ? -7.457  15.708 43.269  1.00 20.71  ? 237 LYS A CG  1 
+ATOM   1733 C CD  . LYS A 1 237 ? -8.945  15.615 43.542  1.00 21.12  ? 237 LYS A CD  1 
+ATOM   1734 C CE  . LYS A 1 237 ? -9.687  15.275 42.246  1.00 22.12  ? 237 LYS A CE  1 
+ATOM   1735 N NZ  . LYS A 1 237 ? -10.802 16.240 42.044  1.00 22.48  ? 237 LYS A NZ  1 
+ATOM   1736 N N   . PRO A 1 238 ? -6.241  17.341 47.606  1.00 21.40  ? 238 PRO A N   1 
+ATOM   1737 C CA  . PRO A 1 238 ? -5.402  17.268 48.788  1.00 21.43  ? 238 PRO A CA  1 
+ATOM   1738 C C   . PRO A 1 238 ? -4.467  16.076 48.761  1.00 22.14  ? 238 PRO A C   1 
+ATOM   1739 O O   . PRO A 1 238 ? -3.346  16.128 49.279  1.00 23.53  ? 238 PRO A O   1 
+ATOM   1740 C CB  . PRO A 1 238 ? -6.379  17.172 49.951  1.00 22.22  ? 238 PRO A CB  1 
+ATOM   1741 C CG  . PRO A 1 238 ? -7.682  17.697 49.444  1.00 21.47  ? 238 PRO A CG  1 
+ATOM   1742 C CD  . PRO A 1 238 ? -7.684  17.442 47.964  1.00 21.29  ? 238 PRO A CD  1 
+ATOM   1743 N N   . SER A 1 239 ? -4.867  14.979 48.120  1.00 21.82  ? 239 SER A N   1 
+ATOM   1744 C CA  . SER A 1 239 ? -4.066  13.792 47.952  1.00 22.77  ? 239 SER A CA  1 
+ATOM   1745 C C   . SER A 1 239 ? -2.977  13.888 46.886  1.00 23.65  ? 239 SER A C   1 
+ATOM   1746 O O   . SER A 1 239 ? -2.318  12.860 46.661  1.00 24.48  ? 239 SER A O   1 
+ATOM   1747 C CB  . SER A 1 239 ? -5.000  12.603 47.624  1.00 21.49  ? 239 SER A CB  1 
+ATOM   1748 O OG  . SER A 1 239 ? -5.802  12.926 46.493  1.00 19.52  ? 239 SER A OG  1 
+ATOM   1749 N N   . PHE A 1 240 ? -2.767  15.018 46.217  1.00 24.38  ? 240 PHE A N   1 
+ATOM   1750 C CA  . PHE A 1 240 ? -1.704  15.142 45.224  1.00 24.81  ? 240 PHE A CA  1 
+ATOM   1751 C C   . PHE A 1 240 ? -0.367  14.910 45.937  1.00 26.02  ? 240 PHE A C   1 
+ATOM   1752 O O   . PHE A 1 240 ? -0.165  15.486 47.011  1.00 24.02  ? 240 PHE A O   1 
+ATOM   1753 C CB  . PHE A 1 240 ? -1.612  16.552 44.637  1.00 23.40  ? 240 PHE A CB  1 
+ATOM   1754 C CG  . PHE A 1 240 ? -2.588  16.968 43.579  1.00 22.43  ? 240 PHE A CG  1 
+ATOM   1755 C CD1 . PHE A 1 240 ? -3.238  16.057 42.771  1.00 21.43  ? 240 PHE A CD1 1 
+ATOM   1756 C CD2 . PHE A 1 240 ? -2.842  18.329 43.386  1.00 21.54  ? 240 PHE A CD2 1 
+ATOM   1757 C CE1 . PHE A 1 240 ? -4.130  16.471 41.808  1.00 21.05  ? 240 PHE A CE1 1 
+ATOM   1758 C CE2 . PHE A 1 240 ? -3.737  18.748 42.422  1.00 20.65  ? 240 PHE A CE2 1 
+ATOM   1759 C CZ  . PHE A 1 240 ? -4.380  17.818 41.641  1.00 20.82  ? 240 PHE A CZ  1 
+ATOM   1760 N N   . PRO A 1 241 ? 0.511   14.107 45.370  1.00 26.82  ? 241 PRO A N   1 
+ATOM   1761 C CA  . PRO A 1 241 ? 1.821   13.876 45.959  1.00 29.12  ? 241 PRO A CA  1 
+ATOM   1762 C C   . PRO A 1 241 ? 2.524   15.198 46.220  1.00 32.48  ? 241 PRO A C   1 
+ATOM   1763 O O   . PRO A 1 241 ? 2.330   16.159 45.462  1.00 31.84  ? 241 PRO A O   1 
+ATOM   1764 C CB  . PRO A 1 241 ? 2.550   13.066 44.901  1.00 28.50  ? 241 PRO A CB  1 
+ATOM   1765 C CG  . PRO A 1 241 ? 1.468   12.387 44.131  1.00 27.44  ? 241 PRO A CG  1 
+ATOM   1766 C CD  . PRO A 1 241 ? 0.339   13.396 44.083  1.00 27.66  ? 241 PRO A CD  1 
+ATOM   1767 N N   . LYS A 1 242 ? 3.349   15.269 47.259  1.00 36.75  ? 242 LYS A N   1 
+ATOM   1768 C CA  . LYS A 1 242 ? 4.060   16.502 47.583  1.00 42.25  ? 242 LYS A CA  1 
+ATOM   1769 C C   . LYS A 1 242 ? 5.530   16.479 47.174  1.00 40.81  ? 242 LYS A C   1 
+ATOM   1770 O O   . LYS A 1 242 ? 6.362   16.016 47.955  1.00 39.64  ? 242 LYS A O   1 
+ATOM   1771 C CB  . LYS A 1 242 ? 3.966   16.778 49.088  1.00 48.00  ? 242 LYS A CB  1 
+ATOM   1772 C CG  . LYS A 1 242 ? 2.553   16.767 49.649  1.00 54.31  ? 242 LYS A CG  1 
+ATOM   1773 C CD  . LYS A 1 242 ? 2.102   18.154 50.080  1.00 59.90  ? 242 LYS A CD  1 
+ATOM   1774 C CE  . LYS A 1 242 ? 0.641   18.160 50.495  1.00 63.62  ? 242 LYS A CE  1 
+ATOM   1775 N NZ  . LYS A 1 242 ? 0.468   17.844 51.943  1.00 64.61  ? 242 LYS A NZ  1 
+ATOM   1776 N N   . TRP A 1 243 ? 5.847   16.962 45.981  1.00 40.25  ? 243 TRP A N   1 
+ATOM   1777 C CA  . TRP A 1 243 ? 7.212   17.016 45.482  1.00 40.04  ? 243 TRP A CA  1 
+ATOM   1778 C C   . TRP A 1 243 ? 7.868   18.342 45.870  1.00 39.73  ? 243 TRP A C   1 
+ATOM   1779 O O   . TRP A 1 243 ? 7.177   19.327 46.117  1.00 37.94  ? 243 TRP A O   1 
+ATOM   1780 C CB  . TRP A 1 243 ? 7.230   16.870 43.963  1.00 40.60  ? 243 TRP A CB  1 
+ATOM   1781 C CG  . TRP A 1 243 ? 6.915   15.521 43.397  1.00 41.12  ? 243 TRP A CG  1 
+ATOM   1782 C CD1 . TRP A 1 243 ? 7.764   14.452 43.318  1.00 41.48  ? 243 TRP A CD1 1 
+ATOM   1783 C CD2 . TRP A 1 243 ? 5.684   15.096 42.803  1.00 41.16  ? 243 TRP A CD2 1 
+ATOM   1784 N NE1 . TRP A 1 243 ? 7.131   13.388 42.727  1.00 41.67  ? 243 TRP A NE1 1 
+ATOM   1785 C CE2 . TRP A 1 243 ? 5.851   13.755 42.402  1.00 41.51  ? 243 TRP A CE2 1 
+ATOM   1786 C CE3 . TRP A 1 243 ? 4.451   15.713 42.578  1.00 41.13  ? 243 TRP A CE3 1 
+ATOM   1787 C CZ2 . TRP A 1 243 ? 4.836   13.027 41.784  1.00 41.57  ? 243 TRP A CZ2 1 
+ATOM   1788 C CZ3 . TRP A 1 243 ? 3.442   14.993 41.971  1.00 40.82  ? 243 TRP A CZ3 1 
+ATOM   1789 C CH2 . TRP A 1 243 ? 3.644   13.660 41.583  1.00 41.36  ? 243 TRP A CH2 1 
+ATOM   1790 N N   . ALA A 1 244 ? 9.196   18.383 45.900  1.00 40.67  ? 244 ALA A N   1 
+ATOM   1791 C CA  . ALA A 1 244 ? 9.915   19.624 46.209  1.00 41.88  ? 244 ALA A CA  1 
+ATOM   1792 C C   . ALA A 1 244 ? 10.414  20.282 44.927  1.00 41.99  ? 244 ALA A C   1 
+ATOM   1793 O O   . ALA A 1 244 ? 10.632  19.593 43.931  1.00 41.94  ? 244 ALA A O   1 
+ATOM   1794 C CB  . ALA A 1 244 ? 11.078  19.329 47.144  1.00 41.67  ? 244 ALA A CB  1 
+ATOM   1795 N N   . ARG A 1 245 ? 10.567  21.596 44.945  1.00 43.67  ? 245 ARG A N   1 
+ATOM   1796 C CA  . ARG A 1 245 ? 11.025  22.372 43.798  1.00 45.56  ? 245 ARG A CA  1 
+ATOM   1797 C C   . ARG A 1 245 ? 12.483  22.090 43.475  1.00 47.41  ? 245 ARG A C   1 
+ATOM   1798 O O   . ARG A 1 245 ? 13.274  21.992 44.416  1.00 47.34  ? 245 ARG A O   1 
+ATOM   1799 C CB  . ARG A 1 245 ? 10.849  23.869 44.104  1.00 45.38  ? 245 ARG A CB  1 
+ATOM   1800 C CG  . ARG A 1 245 ? 11.292  24.831 43.018  1.00 43.94  ? 245 ARG A CG  1 
+ATOM   1801 C CD  . ARG A 1 245 ? 10.850  26.262 43.275  1.00 45.39  ? 245 ARG A CD  1 
+ATOM   1802 N NE  . ARG A 1 245 ? 11.233  27.185 42.215  1.00 45.38  ? 245 ARG A NE  1 
+ATOM   1803 C CZ  . ARG A 1 245 ? 10.413  27.723 41.313  1.00 44.51  ? 245 ARG A CZ  1 
+ATOM   1804 N NH1 . ARG A 1 245 ? 9.113   27.442 41.308  1.00 46.73  ? 245 ARG A NH1 1 
+ATOM   1805 N NH2 . ARG A 1 245 ? 10.908  28.562 40.406  1.00 46.36  ? 245 ARG A NH2 1 
+ATOM   1806 N N   . GLN A 1 246 ? 12.842  21.966 42.206  1.00 51.58  ? 246 GLN A N   1 
+ATOM   1807 C CA  . GLN A 1 246 ? 14.232  21.790 41.805  1.00 55.28  ? 246 GLN A CA  1 
+ATOM   1808 C C   . GLN A 1 246 ? 14.790  23.176 41.474  1.00 53.37  ? 246 GLN A C   1 
+ATOM   1809 O O   . GLN A 1 246 ? 13.996  24.111 41.350  1.00 52.64  ? 246 GLN A O   1 
+ATOM   1810 C CB  . GLN A 1 246 ? 14.393  20.895 40.584  1.00 61.88  ? 246 GLN A CB  1 
+ATOM   1811 C CG  . GLN A 1 246 ? 13.657  19.570 40.636  1.00 69.74  ? 246 GLN A CG  1 
+ATOM   1812 C CD  . GLN A 1 246 ? 14.362  18.577 41.537  1.00 72.95  ? 246 GLN A CD  1 
+ATOM   1813 O OE1 . GLN A 1 246 ? 15.328  17.919 41.141  1.00 76.20  ? 246 GLN A OE1 1 
+ATOM   1814 N NE2 . GLN A 1 246 ? 13.885  18.462 42.773  1.00 76.04  ? 246 GLN A NE2 1 
+ATOM   1815 N N   . ASP A 1 247 ? 16.097  23.305 41.293  1.00 52.26  ? 247 ASP A N   1 
+ATOM   1816 C CA  . ASP A 1 247 ? 16.657  24.607 40.940  1.00 50.64  ? 247 ASP A CA  1 
+ATOM   1817 C C   . ASP A 1 247 ? 16.571  24.788 39.428  1.00 48.07  ? 247 ASP A C   1 
+ATOM   1818 O O   . ASP A 1 247 ? 16.545  23.793 38.708  1.00 48.37  ? 247 ASP A O   1 
+ATOM   1819 C CB  . ASP A 1 247 ? 18.099  24.775 41.389  1.00 53.76  ? 247 ASP A CB  1 
+ATOM   1820 C CG  . ASP A 1 247 ? 18.440  24.163 42.725  1.00 55.38  ? 247 ASP A CG  1 
+ATOM   1821 O OD1 . ASP A 1 247 ? 17.529  23.813 43.506  1.00 56.69  ? 247 ASP A OD1 1 
+ATOM   1822 O OD2 . ASP A 1 247 ? 19.654  24.034 43.002  1.00 56.66  ? 247 ASP A OD2 1 
+ATOM   1823 N N   . PHE A 1 248 ? 16.616  26.027 38.965  1.00 44.94  ? 248 PHE A N   1 
+ATOM   1824 C CA  . PHE A 1 248 ? 16.583  26.356 37.552  1.00 42.83  ? 248 PHE A CA  1 
+ATOM   1825 C C   . PHE A 1 248 ? 17.943  26.146 36.906  1.00 40.42  ? 248 PHE A C   1 
+ATOM   1826 O O   . PHE A 1 248 ? 18.085  25.988 35.692  1.00 40.21  ? 248 PHE A O   1 
+ATOM   1827 C CB  . PHE A 1 248 ? 16.116  27.807 37.334  1.00 43.46  ? 248 PHE A CB  1 
+ATOM   1828 C CG  . PHE A 1 248 ? 14.643  27.923 37.078  1.00 44.06  ? 248 PHE A CG  1 
+ATOM   1829 C CD1 . PHE A 1 248 ? 13.731  27.323 37.934  1.00 44.27  ? 248 PHE A CD1 1 
+ATOM   1830 C CD2 . PHE A 1 248 ? 14.166  28.611 35.978  1.00 44.08  ? 248 PHE A CD2 1 
+ATOM   1831 C CE1 . PHE A 1 248 ? 12.374  27.417 37.703  1.00 44.49  ? 248 PHE A CE1 1 
+ATOM   1832 C CE2 . PHE A 1 248 ? 12.808  28.703 35.743  1.00 44.60  ? 248 PHE A CE2 1 
+ATOM   1833 C CZ  . PHE A 1 248 ? 11.911  28.108 36.605  1.00 44.22  ? 248 PHE A CZ  1 
+ATOM   1834 N N   . SER A 1 249 ? 18.977  26.066 37.755  1.00 37.79  ? 249 SER A N   1 
+ATOM   1835 C CA  . SER A 1 249 ? 20.328  25.795 37.271  1.00 34.47  ? 249 SER A CA  1 
+ATOM   1836 C C   . SER A 1 249 ? 20.382  24.370 36.722  1.00 31.53  ? 249 SER A C   1 
+ATOM   1837 O O   . SER A 1 249 ? 21.133  24.126 35.786  1.00 30.18  ? 249 SER A O   1 
+ATOM   1838 C CB  . SER A 1 249 ? 21.372  26.061 38.346  1.00 34.17  ? 249 SER A CB  1 
+ATOM   1839 O OG  . SER A 1 249 ? 21.348  25.133 39.403  1.00 32.87  ? 249 SER A OG  1 
+ATOM   1840 N N   . LYS A 1 250 ? 19.554  23.478 37.259  1.00 30.22  ? 250 LYS A N   1 
+ATOM   1841 C CA  . LYS A 1 250 ? 19.425  22.127 36.752  1.00 29.79  ? 250 LYS A CA  1 
+ATOM   1842 C C   . LYS A 1 250 ? 18.383  22.011 35.638  1.00 26.91  ? 250 LYS A C   1 
+ATOM   1843 O O   . LYS A 1 250 ? 18.379  21.007 34.919  1.00 24.87  ? 250 LYS A O   1 
+ATOM   1844 C CB  . LYS A 1 250 ? 19.005  21.155 37.865  1.00 33.06  ? 250 LYS A CB  1 
+ATOM   1845 C CG  . LYS A 1 250 ? 19.263  19.699 37.520  1.00 35.90  ? 250 LYS A CG  1 
+ATOM   1846 C CD  . LYS A 1 250 ? 18.456  18.758 38.398  1.00 38.63  ? 250 LYS A CD  1 
+ATOM   1847 C CE  . LYS A 1 250 ? 19.149  17.404 38.461  1.00 40.51  ? 250 LYS A CE  1 
+ATOM   1848 N NZ  . LYS A 1 250 ? 18.214  16.371 39.011  1.00 40.74  ? 250 LYS A NZ  1 
+ATOM   1849 N N   . VAL A 1 251 ? 17.472  22.982 35.572  1.00 23.16  ? 251 VAL A N   1 
+ATOM   1850 C CA  . VAL A 1 251 ? 16.375  22.919 34.620  1.00 22.59  ? 251 VAL A CA  1 
+ATOM   1851 C C   . VAL A 1 251 ? 16.731  23.460 33.239  1.00 22.03  ? 251 VAL A C   1 
+ATOM   1852 O O   . VAL A 1 251 ? 16.441  22.825 32.216  1.00 20.26  ? 251 VAL A O   1 
+ATOM   1853 C CB  . VAL A 1 251 ? 15.114  23.618 35.170  1.00 23.82  ? 251 VAL A CB  1 
+ATOM   1854 C CG1 . VAL A 1 251 ? 13.944  23.552 34.193  1.00 23.32  ? 251 VAL A CG1 1 
+ATOM   1855 C CG2 . VAL A 1 251 ? 14.674  23.002 36.500  1.00 23.53  ? 251 VAL A CG2 1 
+ATOM   1856 N N   . VAL A 1 252 ? 17.424  24.601 33.154  1.00 21.19  ? 252 VAL A N   1 
+ATOM   1857 C CA  . VAL A 1 252 ? 17.781  25.156 31.853  1.00 21.96  ? 252 VAL A CA  1 
+ATOM   1858 C C   . VAL A 1 252 ? 19.233  25.539 31.649  1.00 23.05  ? 252 VAL A C   1 
+ATOM   1859 O O   . VAL A 1 252 ? 19.516  26.660 31.233  1.00 23.60  ? 252 VAL A O   1 
+ATOM   1860 C CB  . VAL A 1 252 ? 16.905  26.368 31.438  1.00 20.80  ? 252 VAL A CB  1 
+ATOM   1861 C CG1 . VAL A 1 252 ? 15.514  25.927 31.020  1.00 19.04  ? 252 VAL A CG1 1 
+ATOM   1862 C CG2 . VAL A 1 252 ? 16.862  27.434 32.527  1.00 19.42  ? 252 VAL A CG2 1 
+ATOM   1863 N N   . PRO A 1 253 ? 20.169  24.613 31.868  1.00 23.52  ? 253 PRO A N   1 
+ATOM   1864 C CA  . PRO A 1 253 ? 21.572  24.877 31.566  1.00 24.69  ? 253 PRO A CA  1 
+ATOM   1865 C C   . PRO A 1 253 ? 21.821  24.882 30.101  1.00 25.60  ? 253 PRO A C   1 
+ATOM   1866 O O   . PRO A 1 253 ? 21.073  24.067 29.617  1.00 25.50  ? 253 PRO A O   1 
+ATOM   1867 C CB  . PRO A 1 253 ? 22.333  23.780 32.296  1.00 24.47  ? 253 PRO A CB  1 
+ATOM   1868 C CG  . PRO A 1 253 ? 21.364  22.661 32.438  1.00 24.25  ? 253 PRO A CG  1 
+ATOM   1869 C CD  . PRO A 1 253 ? 19.975  23.238 32.329  1.00 22.83  ? 253 PRO A CD  1 
+ATOM   1870 N N   . PRO A 1 254 ? 22.669  25.670 29.509  1.00 27.90  ? 254 PRO A N   1 
+ATOM   1871 C CA  . PRO A 1 254 ? 23.564  26.640 30.055  1.00 27.72  ? 254 PRO A CA  1 
+ATOM   1872 C C   . PRO A 1 254 ? 23.058  28.074 30.110  1.00 26.62  ? 254 PRO A C   1 
+ATOM   1873 O O   . PRO A 1 254 ? 23.881  29.004 30.126  1.00 28.04  ? 254 PRO A O   1 
+ATOM   1874 C CB  . PRO A 1 254 ? 24.818  26.512 29.184  1.00 28.89  ? 254 PRO A CB  1 
+ATOM   1875 C CG  . PRO A 1 254 ? 24.189  26.446 27.822  1.00 28.44  ? 254 PRO A CG  1 
+ATOM   1876 C CD  . PRO A 1 254 ? 22.943  25.672 28.076  1.00 28.06  ? 254 PRO A CD  1 
+ATOM   1877 N N   . LEU A 1 255 ? 21.744  28.279 30.190  1.00 23.51  ? 255 LEU A N   1 
+ATOM   1878 C CA  . LEU A 1 255 ? 21.166  29.606 30.192  1.00 20.77  ? 255 LEU A CA  1 
+ATOM   1879 C C   . LEU A 1 255 ? 21.768  30.507 31.266  1.00 20.31  ? 255 LEU A C   1 
+ATOM   1880 O O   . LEU A 1 255 ? 21.864  30.066 32.414  1.00 18.95  ? 255 LEU A O   1 
+ATOM   1881 C CB  . LEU A 1 255 ? 19.645  29.564 30.384  1.00 19.86  ? 255 LEU A CB  1 
+ATOM   1882 C CG  . LEU A 1 255 ? 18.876  30.854 30.085  1.00 18.84  ? 255 LEU A CG  1 
+ATOM   1883 C CD1 . LEU A 1 255 ? 19.170  31.349 28.670  1.00 18.14  ? 255 LEU A CD1 1 
+ATOM   1884 C CD2 . LEU A 1 255 ? 17.378  30.627 30.218  1.00 18.59  ? 255 LEU A CD2 1 
+ATOM   1885 N N   . ASP A 1 256 ? 22.101  31.739 30.883  1.00 18.13  ? 256 ASP A N   1 
+ATOM   1886 C CA  . ASP A 1 256 ? 22.671  32.671 31.841  1.00 18.19  ? 256 ASP A CA  1 
+ATOM   1887 C C   . ASP A 1 256 ? 21.636  33.130 32.869  1.00 17.21  ? 256 ASP A C   1 
+ATOM   1888 O O   . ASP A 1 256 ? 20.443  32.970 32.693  1.00 15.54  ? 256 ASP A O   1 
+ATOM   1889 C CB  . ASP A 1 256 ? 23.309  33.853 31.107  1.00 17.85  ? 256 ASP A CB  1 
+ATOM   1890 C CG  . ASP A 1 256 ? 22.292  34.705 30.386  1.00 17.10  ? 256 ASP A CG  1 
+ATOM   1891 O OD1 . ASP A 1 256 ? 21.477  35.361 31.054  1.00 14.70  ? 256 ASP A OD1 1 
+ATOM   1892 O OD2 . ASP A 1 256 ? 22.346  34.725 29.122  1.00 17.73  ? 256 ASP A OD2 1 
+ATOM   1893 N N   . GLU A 1 257 ? 22.101  33.753 33.945  1.00 17.82  ? 257 GLU A N   1 
+ATOM   1894 C CA  . GLU A 1 257 ? 21.281  34.229 35.050  1.00 18.65  ? 257 GLU A CA  1 
+ATOM   1895 C C   . GLU A 1 257 ? 20.165  35.181 34.654  1.00 17.51  ? 257 GLU A C   1 
+ATOM   1896 O O   . GLU A 1 257 ? 19.054  35.059 35.195  1.00 17.22  ? 257 GLU A O   1 
+ATOM   1897 C CB  . GLU A 1 257 ? 22.178  34.885 36.102  1.00 19.52  ? 257 GLU A CB  1 
+ATOM   1898 C CG  . GLU A 1 257 ? 21.557  35.280 37.414  1.00 21.60  ? 257 GLU A CG  1 
+ATOM   1899 C CD  . GLU A 1 257 ? 20.463  34.401 37.964  1.00 23.42  ? 257 GLU A CD  1 
+ATOM   1900 O OE1 . GLU A 1 257 ? 20.596  33.153 38.002  1.00 24.09  ? 257 GLU A OE1 1 
+ATOM   1901 O OE2 . GLU A 1 257 ? 19.429  34.974 38.378  1.00 23.10  ? 257 GLU A OE2 1 
+ATOM   1902 N N   . ASP A 1 258 ? 20.414  36.097 33.718  1.00 17.08  ? 258 ASP A N   1 
+ATOM   1903 C CA  . ASP A 1 258 ? 19.365  37.011 33.254  1.00 15.96  ? 258 ASP A CA  1 
+ATOM   1904 C C   . ASP A 1 258 ? 18.233  36.193 32.637  1.00 15.06  ? 258 ASP A C   1 
+ATOM   1905 O O   . ASP A 1 258 ? 17.063  36.313 32.993  1.00 14.31  ? 258 ASP A O   1 
+ATOM   1906 C CB  . ASP A 1 258 ? 19.916  38.006 32.237  1.00 16.41  ? 258 ASP A CB  1 
+ATOM   1907 C CG  . ASP A 1 258 ? 20.553  39.235 32.860  1.00 17.60  ? 258 ASP A CG  1 
+ATOM   1908 O OD1 . ASP A 1 258 ? 20.413  39.482 34.075  1.00 17.08  ? 258 ASP A OD1 1 
+ATOM   1909 O OD2 . ASP A 1 258 ? 21.233  39.975 32.111  1.00 17.16  ? 258 ASP A OD2 1 
+ATOM   1910 N N   . GLY A 1 259 ? 18.593  35.284 31.714  1.00 14.51  ? 259 GLY A N   1 
+ATOM   1911 C CA  . GLY A 1 259 ? 17.594  34.381 31.139  1.00 13.54  ? 259 GLY A CA  1 
+ATOM   1912 C C   . GLY A 1 259 ? 16.872  33.543 32.197  1.00 13.05  ? 259 GLY A C   1 
+ATOM   1913 O O   . GLY A 1 259 ? 15.658  33.299 32.071  1.00 12.55  ? 259 GLY A O   1 
+ATOM   1914 N N   . ARG A 1 260 ? 17.585  33.042 33.198  1.00 13.63  ? 260 ARG A N   1 
+ATOM   1915 C CA  . ARG A 1 260 ? 16.967  32.216 34.249  1.00 16.09  ? 260 ARG A CA  1 
+ATOM   1916 C C   . ARG A 1 260 ? 16.030  33.012 35.153  1.00 14.53  ? 260 ARG A C   1 
+ATOM   1917 O O   . ARG A 1 260 ? 14.991  32.545 35.585  1.00 14.37  ? 260 ARG A O   1 
+ATOM   1918 C CB  . ARG A 1 260 ? 18.015  31.529 35.137  1.00 18.63  ? 260 ARG A CB  1 
+ATOM   1919 C CG  . ARG A 1 260 ? 18.622  30.300 34.439  1.00 22.39  ? 260 ARG A CG  1 
+ATOM   1920 C CD  . ARG A 1 260 ? 19.475  29.499 35.418  1.00 26.92  ? 260 ARG A CD  1 
+ATOM   1921 N NE  . ARG A 1 260 ? 20.809  30.050 35.543  1.00 31.97  ? 260 ARG A NE  1 
+ATOM   1922 C CZ  . ARG A 1 260 ? 21.474  30.281 36.665  1.00 33.62  ? 260 ARG A CZ  1 
+ATOM   1923 N NH1 . ARG A 1 260 ? 20.974  30.022 37.860  1.00 36.80  ? 260 ARG A NH1 1 
+ATOM   1924 N NH2 . ARG A 1 260 ? 22.693  30.796 36.594  1.00 35.66  ? 260 ARG A NH2 1 
+ATOM   1925 N N   . SER A 1 261 ? 16.435  34.223 35.500  1.00 13.26  ? 261 SER A N   1 
+ATOM   1926 C CA  . SER A 1 261 ? 15.589  35.143 36.246  1.00 13.34  ? 261 SER A CA  1 
+ATOM   1927 C C   . SER A 1 261 ? 14.325  35.441 35.435  1.00 13.31  ? 261 SER A C   1 
+ATOM   1928 O O   . SER A 1 261 ? 13.244  35.558 36.021  1.00 12.45  ? 261 SER A O   1 
+ATOM   1929 C CB  . SER A 1 261 ? 16.361  36.415 36.526  1.00 14.01  ? 261 SER A CB  1 
+ATOM   1930 O OG  . SER A 1 261 ? 15.528  37.539 36.611  1.00 13.55  ? 261 SER A OG  1 
+ATOM   1931 N N   . LEU A 1 262 ? 14.465  35.604 34.118  1.00 11.32  ? 262 LEU A N   1 
+ATOM   1932 C CA  . LEU A 1 262 ? 13.279  35.870 33.299  1.00 11.73  ? 262 LEU A CA  1 
+ATOM   1933 C C   . LEU A 1 262 ? 12.364  34.659 33.256  1.00 10.43  ? 262 LEU A C   1 
+ATOM   1934 O O   . LEU A 1 262 ? 11.165  34.721 33.539  1.00 10.92  ? 262 LEU A O   1 
+ATOM   1935 C CB  . LEU A 1 262 ? 13.624  36.309 31.864  1.00 11.53  ? 262 LEU A CB  1 
+ATOM   1936 C CG  . LEU A 1 262 ? 12.377  36.385 30.956  1.00 12.48  ? 262 LEU A CG  1 
+ATOM   1937 C CD1 . LEU A 1 262 ? 11.358  37.392 31.476  1.00 10.42  ? 262 LEU A CD1 1 
+ATOM   1938 C CD2 . LEU A 1 262 ? 12.762  36.768 29.529  1.00 12.90  ? 262 LEU A CD2 1 
+ATOM   1939 N N   . LEU A 1 263 ? 12.938  33.501 32.928  1.00 10.47  ? 263 LEU A N   1 
+ATOM   1940 C CA  . LEU A 1 263 ? 12.149  32.286 32.829  1.00 11.74  ? 263 LEU A CA  1 
+ATOM   1941 C C   . LEU A 1 263 ? 11.446  31.968 34.143  1.00 12.48  ? 263 LEU A C   1 
+ATOM   1942 O O   . LEU A 1 263 ? 10.248  31.641 34.176  1.00 11.45  ? 263 LEU A O   1 
+ATOM   1943 C CB  . LEU A 1 263 ? 13.040  31.109 32.400  1.00 11.22  ? 263 LEU A CB  1 
+ATOM   1944 C CG  . LEU A 1 263 ? 12.306  29.759 32.354  1.00 13.55  ? 263 LEU A CG  1 
+ATOM   1945 C CD1 . LEU A 1 263 ? 11.232  29.770 31.269  1.00 13.92  ? 263 LEU A CD1 1 
+ATOM   1946 C CD2 . LEU A 1 263 ? 13.302  28.630 32.162  1.00 13.21  ? 263 LEU A CD2 1 
+ATOM   1947 N N   . SER A 1 264 ? 12.173  32.077 35.260  1.00 12.62  ? 264 SER A N   1 
+ATOM   1948 C CA  . SER A 1 264 ? 11.510  31.795 36.542  1.00 16.29  ? 264 SER A CA  1 
+ATOM   1949 C C   . SER A 1 264 ? 10.310  32.695 36.768  1.00 15.95  ? 264 SER A C   1 
+ATOM   1950 O O   . SER A 1 264 ? 9.319   32.216 37.317  1.00 16.72  ? 264 SER A O   1 
+ATOM   1951 C CB  . SER A 1 264 ? 12.480  31.877 37.726  1.00 17.05  ? 264 SER A CB  1 
+ATOM   1952 O OG  . SER A 1 264 ? 12.897  33.234 37.887  1.00 20.04  ? 264 SER A OG  1 
+ATOM   1953 N N   . GLN A 1 265 ? 10.328  33.968 36.347  1.00 16.27  ? 265 GLN A N   1 
+ATOM   1954 C CA  . GLN A 1 265 ? 9.162   34.825 36.562  1.00 16.55  ? 265 GLN A CA  1 
+ATOM   1955 C C   . GLN A 1 265 ? 7.999   34.522 35.638  1.00 15.54  ? 265 GLN A C   1 
+ATOM   1956 O O   . GLN A 1 265 ? 6.822   34.744 35.933  1.00 16.43  ? 265 GLN A O   1 
+ATOM   1957 C CB  . GLN A 1 265 ? 9.610   36.292 36.407  1.00 16.90  ? 265 GLN A CB  1 
+ATOM   1958 C CG  . GLN A 1 265 ? 10.619  36.596 37.515  1.00 20.41  ? 265 GLN A CG  1 
+ATOM   1959 C CD  . GLN A 1 265 ? 11.207  37.978 37.349  1.00 20.88  ? 265 GLN A CD  1 
+ATOM   1960 O OE1 . GLN A 1 265 ? 10.490  38.943 37.551  1.00 22.81  ? 265 GLN A OE1 1 
+ATOM   1961 N NE2 . GLN A 1 265 ? 12.480  38.061 36.992  1.00 21.69  ? 265 GLN A NE2 1 
+ATOM   1962 N N   . MET A 1 266 ? 8.301   33.994 34.453  1.00 14.00  ? 266 MET A N   1 
+ATOM   1963 C CA  . MET A 1 266 ? 7.287   33.561 33.492  1.00 11.55  ? 266 MET A CA  1 
+ATOM   1964 C C   . MET A 1 266 ? 6.653   32.253 33.971  1.00 12.53  ? 266 MET A C   1 
+ATOM   1965 O O   . MET A 1 266 ? 5.609   31.825 33.461  1.00 10.76  ? 266 MET A O   1 
+ATOM   1966 C CB  . MET A 1 266 ? 7.970   33.350 32.136  1.00 9.80   ? 266 MET A CB  1 
+ATOM   1967 C CG  . MET A 1 266 ? 8.595   34.605 31.532  1.00 9.52   ? 266 MET A CG  1 
+ATOM   1968 S SD  . MET A 1 266 ? 9.373   34.248 29.920  1.00 11.19  ? 266 MET A SD  1 
+ATOM   1969 C CE  . MET A 1 266 ? 7.906   34.296 28.898  1.00 11.63  ? 266 MET A CE  1 
+ATOM   1970 N N   . LEU A 1 267 ? 7.308   31.554 34.897  1.00 13.16  ? 267 LEU A N   1 
+ATOM   1971 C CA  . LEU A 1 267 ? 6.798   30.269 35.386  1.00 14.04  ? 267 LEU A CA  1 
+ATOM   1972 C C   . LEU A 1 267 ? 6.296   30.308 36.822  1.00 15.07  ? 267 LEU A C   1 
+ATOM   1973 O O   . LEU A 1 267 ? 6.149   29.233 37.428  1.00 15.11  ? 267 LEU A O   1 
+ATOM   1974 C CB  . LEU A 1 267 ? 7.831   29.140 35.215  1.00 11.88  ? 267 LEU A CB  1 
+ATOM   1975 C CG  . LEU A 1 267 ? 8.228   28.764 33.780  1.00 13.97  ? 267 LEU A CG  1 
+ATOM   1976 C CD1 . LEU A 1 267 ? 9.319   27.681 33.754  1.00 11.88  ? 267 LEU A CD1 1 
+ATOM   1977 C CD2 . LEU A 1 267 ? 7.055   28.314 32.933  1.00 12.45  ? 267 LEU A CD2 1 
+ATOM   1978 N N   . HIS A 1 268 ? 5.998   31.483 37.373  1.00 16.32  ? 268 HIS A N   1 
+ATOM   1979 C CA  . HIS A 1 268 ? 5.388   31.543 38.708  1.00 18.00  ? 268 HIS A CA  1 
+ATOM   1980 C C   . HIS A 1 268 ? 4.043   30.812 38.665  1.00 16.12  ? 268 HIS A C   1 
+ATOM   1981 O O   . HIS A 1 268 ? 3.306   30.846 37.671  1.00 13.53  ? 268 HIS A O   1 
+ATOM   1982 C CB  . HIS A 1 268 ? 5.161   32.983 39.184  1.00 20.63  ? 268 HIS A CB  1 
+ATOM   1983 C CG  . HIS A 1 268 ? 6.355   33.631 39.817  1.00 24.58  ? 268 HIS A CG  1 
+ATOM   1984 N ND1 . HIS A 1 268 ? 6.548   35.001 39.824  1.00 25.98  ? 268 HIS A ND1 1 
+ATOM   1985 C CD2 . HIS A 1 268 ? 7.450   33.115 40.435  1.00 25.66  ? 268 HIS A CD2 1 
+ATOM   1986 C CE1 . HIS A 1 268 ? 7.693   35.306 40.418  1.00 25.25  ? 268 HIS A CE1 1 
+ATOM   1987 N NE2 . HIS A 1 268 ? 8.261   34.174 40.786  1.00 26.15  ? 268 HIS A NE2 1 
+ATOM   1988 N N   . TYR A 1 269 ? 3.687   30.142 39.756  1.00 16.19  ? 269 TYR A N   1 
+ATOM   1989 C CA  . TYR A 1 269 ? 2.456   29.380 39.848  1.00 16.14  ? 269 TYR A CA  1 
+ATOM   1990 C C   . TYR A 1 269 ? 1.252   30.311 39.865  1.00 17.00  ? 269 TYR A C   1 
+ATOM   1991 O O   . TYR A 1 269 ? 0.252   30.130 39.159  1.00 17.31  ? 269 TYR A O   1 
+ATOM   1992 C CB  . TYR A 1 269 ? 2.450   28.462 41.075  1.00 16.08  ? 269 TYR A CB  1 
+ATOM   1993 C CG  . TYR A 1 269 ? 2.950   27.056 40.884  1.00 15.41  ? 269 TYR A CG  1 
+ATOM   1994 C CD1 . TYR A 1 269 ? 2.314   26.180 40.010  1.00 15.60  ? 269 TYR A CD1 1 
+ATOM   1995 C CD2 . TYR A 1 269 ? 4.041   26.571 41.589  1.00 16.16  ? 269 TYR A CD2 1 
+ATOM   1996 C CE1 . TYR A 1 269 ? 2.755   24.883 39.842  1.00 16.41  ? 269 TYR A CE1 1 
+ATOM   1997 C CE2 . TYR A 1 269 ? 4.494   25.268 41.427  1.00 14.93  ? 269 TYR A CE2 1 
+ATOM   1998 C CZ  . TYR A 1 269 ? 3.851   24.433 40.552  1.00 15.65  ? 269 TYR A CZ  1 
+ATOM   1999 O OH  . TYR A 1 269 ? 4.290   23.144 40.378  1.00 15.36  ? 269 TYR A OH  1 
+ATOM   2000 N N   . ASP A 1 270 ? 1.328   31.340 40.704  1.00 18.03  ? 270 ASP A N   1 
+ATOM   2001 C CA  . ASP A 1 270 ? 0.218   32.281 40.821  1.00 19.36  ? 270 ASP A CA  1 
+ATOM   2002 C C   . ASP A 1 270 ? 0.168   33.188 39.593  1.00 19.65  ? 270 ASP A C   1 
+ATOM   2003 O O   . ASP A 1 270 ? 1.052   34.019 39.371  1.00 17.98  ? 270 ASP A O   1 
+ATOM   2004 C CB  . ASP A 1 270 ? 0.381   33.085 42.108  1.00 20.52  ? 270 ASP A CB  1 
+ATOM   2005 C CG  . ASP A 1 270 ? -0.784  34.000 42.427  1.00 21.45  ? 270 ASP A CG  1 
+ATOM   2006 O OD1 . ASP A 1 270 ? -1.572  34.387 41.540  1.00 20.76  ? 270 ASP A OD1 1 
+ATOM   2007 O OD2 . ASP A 1 270 ? -0.887  34.365 43.623  1.00 21.95  ? 270 ASP A OD2 1 
+ATOM   2008 N N   . PRO A 1 271 ? -0.940  33.123 38.863  1.00 20.34  ? 271 PRO A N   1 
+ATOM   2009 C CA  . PRO A 1 271 ? -1.139  33.893 37.646  1.00 20.52  ? 271 PRO A CA  1 
+ATOM   2010 C C   . PRO A 1 271 ? -0.994  35.378 37.879  1.00 20.64  ? 271 PRO A C   1 
+ATOM   2011 O O   . PRO A 1 271 ? -0.433  36.113 37.064  1.00 20.54  ? 271 PRO A O   1 
+ATOM   2012 C CB  . PRO A 1 271 ? -2.550  33.515 37.188  1.00 20.88  ? 271 PRO A CB  1 
+ATOM   2013 C CG  . PRO A 1 271 ? -2.746  32.144 37.729  1.00 20.64  ? 271 PRO A CG  1 
+ATOM   2014 C CD  . PRO A 1 271 ? -2.065  32.175 39.079  1.00 20.23  ? 271 PRO A CD  1 
+ATOM   2015 N N   . ASN A 1 272 ? -1.423  35.850 39.046  1.00 20.77  ? 272 ASN A N   1 
+ATOM   2016 C CA  . ASN A 1 272 ? -1.313  37.240 39.444  1.00 21.05  ? 272 ASN A CA  1 
+ATOM   2017 C C   . ASN A 1 272 ? 0.097   37.653 39.828  1.00 21.17  ? 272 ASN A C   1 
+ATOM   2018 O O   . ASN A 1 272 ? 0.363   38.860 39.957  1.00 21.47  ? 272 ASN A O   1 
+ATOM   2019 C CB  . ASN A 1 272 ? -2.299  37.521 40.597  1.00 21.78  ? 272 ASN A CB  1 
+ATOM   2020 C CG  . ASN A 1 272 ? -3.724  37.316 40.108  1.00 22.78  ? 272 ASN A CG  1 
+ATOM   2021 O OD1 . ASN A 1 272 ? -4.270  38.162 39.397  1.00 23.63  ? 272 ASN A OD1 1 
+ATOM   2022 N ND2 . ASN A 1 272 ? -4.320  36.189 40.456  1.00 23.90  ? 272 ASN A ND2 1 
+ATOM   2023 N N   . LYS A 1 273 ? 1.014   36.726 39.968  1.00 19.87  ? 273 LYS A N   1 
+ATOM   2024 C CA  . LYS A 1 273 ? 2.414   36.938 40.235  1.00 21.10  ? 273 LYS A CA  1 
+ATOM   2025 C C   . LYS A 1 273 ? 3.260   36.782 38.956  1.00 18.73  ? 273 LYS A C   1 
+ATOM   2026 O O   . LYS A 1 273 ? 4.295   37.433 38.818  1.00 17.88  ? 273 LYS A O   1 
+ATOM   2027 C CB  . LYS A 1 273 ? 2.931   35.958 41.293  1.00 25.36  ? 273 LYS A CB  1 
+ATOM   2028 C CG  . LYS A 1 273 ? 2.418   36.186 42.713  1.00 30.28  ? 273 LYS A CG  1 
+ATOM   2029 C CD  . LYS A 1 273 ? 3.437   35.684 43.724  1.00 34.28  ? 273 LYS A CD  1 
+ATOM   2030 C CE  . LYS A 1 273 ? 2.832   35.264 45.052  1.00 36.18  ? 273 LYS A CE  1 
+ATOM   2031 N NZ  . LYS A 1 273 ? 2.287   33.886 45.021  1.00 37.65  ? 273 LYS A NZ  1 
+ATOM   2032 N N   . ARG A 1 274 ? 2.827   35.930 38.042  1.00 14.82  ? 274 ARG A N   1 
+ATOM   2033 C CA  . ARG A 1 274 ? 3.498   35.708 36.767  1.00 12.70  ? 274 ARG A CA  1 
+ATOM   2034 C C   . ARG A 1 274 ? 3.778   37.027 36.047  1.00 12.34  ? 274 ARG A C   1 
+ATOM   2035 O O   . ARG A 1 274 ? 2.893   37.865 35.959  1.00 11.50  ? 274 ARG A O   1 
+ATOM   2036 C CB  . ARG A 1 274 ? 2.635   34.820 35.870  1.00 11.32  ? 274 ARG A CB  1 
+ATOM   2037 C CG  . ARG A 1 274 ? 3.420   33.855 35.008  1.00 12.08  ? 274 ARG A CG  1 
+ATOM   2038 C CD  . ARG A 1 274 ? 2.514   32.837 34.328  1.00 11.04  ? 274 ARG A CD  1 
+ATOM   2039 N NE  . ARG A 1 274 ? 1.975   31.908 35.319  1.00 10.01  ? 274 ARG A NE  1 
+ATOM   2040 C CZ  . ARG A 1 274 ? 0.839   31.240 35.189  1.00 10.69  ? 274 ARG A CZ  1 
+ATOM   2041 N NH1 . ARG A 1 274 ? 0.121   31.370 34.066  1.00 11.00  ? 274 ARG A NH1 1 
+ATOM   2042 N NH2 . ARG A 1 274 ? 0.470   30.433 36.178  1.00 11.04  ? 274 ARG A NH2 1 
+ATOM   2043 N N   . ILE A 1 275 ? 5.016   37.238 35.590  1.00 11.35  ? 275 ILE A N   1 
+ATOM   2044 C CA  . ILE A 1 275 ? 5.339   38.488 34.910  1.00 12.43  ? 275 ILE A CA  1 
+ATOM   2045 C C   . ILE A 1 275 ? 4.418   38.694 33.709  1.00 11.67  ? 275 ILE A C   1 
+ATOM   2046 O O   . ILE A 1 275 ? 3.933   37.739 33.088  1.00 11.60  ? 275 ILE A O   1 
+ATOM   2047 C CB  . ILE A 1 275 ? 6.820   38.509 34.499  1.00 13.40  ? 275 ILE A CB  1 
+ATOM   2048 C CG1 . ILE A 1 275 ? 7.295   39.937 34.180  1.00 15.30  ? 275 ILE A CG1 1 
+ATOM   2049 C CG2 . ILE A 1 275 ? 7.102   37.575 33.317  1.00 12.94  ? 275 ILE A CG2 1 
+ATOM   2050 C CD1 . ILE A 1 275 ? 8.810   39.993 33.956  1.00 15.38  ? 275 ILE A CD1 1 
+ATOM   2051 N N   . SER A 1 276 ? 4.119   39.943 33.395  1.00 11.41  ? 276 SER A N   1 
+ATOM   2052 C CA  . SER A 1 276 ? 3.325   40.302 32.234  1.00 13.04  ? 276 SER A CA  1 
+ATOM   2053 C C   . SER A 1 276 ? 4.233   40.388 31.003  1.00 14.13  ? 276 SER A C   1 
+ATOM   2054 O O   . SER A 1 276 ? 5.450   40.552 31.151  1.00 12.92  ? 276 SER A O   1 
+ATOM   2055 C CB  . SER A 1 276 ? 2.632   41.666 32.422  1.00 13.80  ? 276 SER A CB  1 
+ATOM   2056 O OG  . SER A 1 276 ? 3.569   42.730 32.233  1.00 14.06  ? 276 SER A OG  1 
+ATOM   2057 N N   . ALA A 1 277 ? 3.621   40.379 29.816  1.00 15.64  ? 277 ALA A N   1 
+ATOM   2058 C CA  . ALA A 1 277 ? 4.409   40.527 28.592  1.00 17.62  ? 277 ALA A CA  1 
+ATOM   2059 C C   . ALA A 1 277 ? 5.135   41.873 28.582  1.00 19.59  ? 277 ALA A C   1 
+ATOM   2060 O O   . ALA A 1 277 ? 6.318   41.942 28.248  1.00 18.57  ? 277 ALA A O   1 
+ATOM   2061 C CB  . ALA A 1 277 ? 3.521   40.429 27.348  1.00 15.89  ? 277 ALA A CB  1 
+ATOM   2062 N N   . LYS A 1 278 ? 4.409   42.931 28.963  1.00 22.77  ? 278 LYS A N   1 
+ATOM   2063 C CA  . LYS A 1 278 ? 5.002   44.271 28.962  1.00 26.84  ? 278 LYS A CA  1 
+ATOM   2064 C C   . LYS A 1 278 ? 6.149   44.367 29.950  1.00 24.09  ? 278 LYS A C   1 
+ATOM   2065 O O   . LYS A 1 278 ? 7.196   44.929 29.611  1.00 23.13  ? 278 LYS A O   1 
+ATOM   2066 C CB  . LYS A 1 278 ? 3.961   45.369 29.140  1.00 33.48  ? 278 LYS A CB  1 
+ATOM   2067 C CG  . LYS A 1 278 ? 3.545   45.682 30.555  1.00 41.34  ? 278 LYS A CG  1 
+ATOM   2068 C CD  . LYS A 1 278 ? 2.058   45.504 30.794  1.00 47.70  ? 278 LYS A CD  1 
+ATOM   2069 C CE  . LYS A 1 278 ? 1.648   46.078 32.141  1.00 53.04  ? 278 LYS A CE  1 
+ATOM   2070 N NZ  . LYS A 1 278 ? 1.355   47.539 32.047  1.00 52.35  ? 278 LYS A NZ  1 
+ATOM   2071 N N   . ALA A 1 279 ? 6.029   43.769 31.137  1.00 20.73  ? 279 ALA A N   1 
+ATOM   2072 C CA  . ALA A 1 279 ? 7.135   43.789 32.086  1.00 19.50  ? 279 ALA A CA  1 
+ATOM   2073 C C   . ALA A 1 279 ? 8.304   42.942 31.581  1.00 17.83  ? 279 ALA A C   1 
+ATOM   2074 O O   . ALA A 1 279 ? 9.474   43.251 31.811  1.00 15.60  ? 279 ALA A O   1 
+ATOM   2075 C CB  . ALA A 1 279 ? 6.738   43.292 33.481  1.00 18.92  ? 279 ALA A CB  1 
+ATOM   2076 N N   . ALA A 1 280 ? 7.994   41.836 30.893  1.00 16.38  ? 280 ALA A N   1 
+ATOM   2077 C CA  . ALA A 1 280 ? 9.014   40.958 30.358  1.00 15.31  ? 280 ALA A CA  1 
+ATOM   2078 C C   . ALA A 1 280 ? 9.914   41.680 29.363  1.00 14.68  ? 280 ALA A C   1 
+ATOM   2079 O O   . ALA A 1 280 ? 11.126  41.528 29.368  1.00 13.36  ? 280 ALA A O   1 
+ATOM   2080 C CB  . ALA A 1 280 ? 8.351   39.766 29.648  1.00 12.88  ? 280 ALA A CB  1 
+ATOM   2081 N N   . LEU A 1 281 ? 9.339   42.528 28.510  1.00 16.86  ? 281 LEU A N   1 
+ATOM   2082 C CA  . LEU A 1 281 ? 10.077  43.266 27.502  1.00 16.99  ? 281 LEU A CA  1 
+ATOM   2083 C C   . LEU A 1 281 ? 11.136  44.181 28.096  1.00 17.74  ? 281 LEU A C   1 
+ATOM   2084 O O   . LEU A 1 281 ? 12.127  44.452 27.429  1.00 17.31  ? 281 LEU A O   1 
+ATOM   2085 C CB  . LEU A 1 281 ? 9.116   44.105 26.640  1.00 17.80  ? 281 LEU A CB  1 
+ATOM   2086 C CG  . LEU A 1 281 ? 8.225   43.307 25.666  1.00 17.80  ? 281 LEU A CG  1 
+ATOM   2087 C CD1 . LEU A 1 281 ? 7.122   44.196 25.122  1.00 17.26  ? 281 LEU A CD1 1 
+ATOM   2088 C CD2 . LEU A 1 281 ? 9.064   42.709 24.543  1.00 16.44  ? 281 LEU A CD2 1 
+ATOM   2089 N N   . ALA A 1 282 ? 10.942  44.632 29.329  1.00 16.92  ? 282 ALA A N   1 
+ATOM   2090 C CA  . ALA A 1 282 ? 11.863  45.498 30.025  1.00 18.18  ? 282 ALA A CA  1 
+ATOM   2091 C C   . ALA A 1 282 ? 12.870  44.738 30.884  1.00 18.39  ? 282 ALA A C   1 
+ATOM   2092 O O   . ALA A 1 282 ? 13.726  45.378 31.511  1.00 18.94  ? 282 ALA A O   1 
+ATOM   2093 C CB  . ALA A 1 282 ? 11.072  46.430 30.953  1.00 17.07  ? 282 ALA A CB  1 
+ATOM   2094 N N   . HIS A 1 283 ? 12.826  43.415 30.912  1.00 16.69  ? 283 HIS A N   1 
+ATOM   2095 C CA  . HIS A 1 283 ? 13.811  42.656 31.707  1.00 16.02  ? 283 HIS A CA  1 
+ATOM   2096 C C   . HIS A 1 283 ? 15.216  42.830 31.147  1.00 16.29  ? 283 HIS A C   1 
+ATOM   2097 O O   . HIS A 1 283 ? 15.424  42.864 29.927  1.00 15.32  ? 283 HIS A O   1 
+ATOM   2098 C CB  . HIS A 1 283 ? 13.408  41.172 31.666  1.00 16.01  ? 283 HIS A CB  1 
+ATOM   2099 C CG  . HIS A 1 283 ? 14.205  40.309 32.603  1.00 15.80  ? 283 HIS A CG  1 
+ATOM   2100 N ND1 . HIS A 1 283 ? 15.510  39.973 32.365  1.00 15.02  ? 283 HIS A ND1 1 
+ATOM   2101 C CD2 . HIS A 1 283 ? 13.878  39.749 33.796  1.00 15.67  ? 283 HIS A CD2 1 
+ATOM   2102 C CE1 . HIS A 1 283 ? 15.963  39.224 33.369  1.00 16.14  ? 283 HIS A CE1 1 
+ATOM   2103 N NE2 . HIS A 1 283 ? 15.001  39.080 34.267  1.00 14.61  ? 283 HIS A NE2 1 
+ATOM   2104 N N   . PRO A 1 284 ? 16.247  42.868 31.993  1.00 15.63  ? 284 PRO A N   1 
+ATOM   2105 C CA  . PRO A 1 284 ? 17.634  43.024 31.600  1.00 14.91  ? 284 PRO A CA  1 
+ATOM   2106 C C   . PRO A 1 284 ? 18.160  42.034 30.579  1.00 14.98  ? 284 PRO A C   1 
+ATOM   2107 O O   . PRO A 1 284 ? 19.114  42.336 29.871  1.00 13.24  ? 284 PRO A O   1 
+ATOM   2108 C CB  . PRO A 1 284 ? 18.434  42.889 32.902  1.00 14.77  ? 284 PRO A CB  1 
+ATOM   2109 C CG  . PRO A 1 284 ? 17.459  43.281 33.959  1.00 14.94  ? 284 PRO A CG  1 
+ATOM   2110 C CD  . PRO A 1 284 ? 16.093  42.907 33.464  1.00 14.15  ? 284 PRO A CD  1 
+ATOM   2111 N N   . PHE A 1 285 ? 17.610  40.829 30.461  1.00 15.67  ? 285 PHE A N   1 
+ATOM   2112 C CA  . PHE A 1 285 ? 17.969  39.827 29.483  1.00 14.20  ? 285 PHE A CA  1 
+ATOM   2113 C C   . PHE A 1 285 ? 17.879  40.372 28.054  1.00 14.97  ? 285 PHE A C   1 
+ATOM   2114 O O   . PHE A 1 285 ? 18.616  39.877 27.208  1.00 11.48  ? 285 PHE A O   1 
+ATOM   2115 C CB  . PHE A 1 285 ? 17.021  38.621 29.568  1.00 14.13  ? 285 PHE A CB  1 
+ATOM   2116 C CG  . PHE A 1 285 ? 17.273  37.446 28.679  1.00 13.80  ? 285 PHE A CG  1 
+ATOM   2117 C CD1 . PHE A 1 285 ? 18.405  36.662 28.815  1.00 14.24  ? 285 PHE A CD1 1 
+ATOM   2118 C CD2 . PHE A 1 285 ? 16.356  37.102 27.685  1.00 13.67  ? 285 PHE A CD2 1 
+ATOM   2119 C CE1 . PHE A 1 285 ? 18.630  35.551 28.015  1.00 13.66  ? 285 PHE A CE1 1 
+ATOM   2120 C CE2 . PHE A 1 285 ? 16.564  35.997 26.875  1.00 13.95  ? 285 PHE A CE2 1 
+ATOM   2121 C CZ  . PHE A 1 285 ? 17.697  35.221 27.035  1.00 14.58  ? 285 PHE A CZ  1 
+ATOM   2122 N N   . PHE A 1 286 ? 16.992  41.334 27.803  1.00 14.99  ? 286 PHE A N   1 
+ATOM   2123 C CA  . PHE A 1 286 ? 16.841  41.901 26.476  1.00 17.85  ? 286 PHE A CA  1 
+ATOM   2124 C C   . PHE A 1 286 ? 17.641  43.176 26.221  1.00 20.25  ? 286 PHE A C   1 
+ATOM   2125 O O   . PHE A 1 286 ? 17.481  43.788 25.159  1.00 17.75  ? 286 PHE A O   1 
+ATOM   2126 C CB  . PHE A 1 286 ? 15.351  42.160 26.192  1.00 16.55  ? 286 PHE A CB  1 
+ATOM   2127 C CG  . PHE A 1 286 ? 14.520  40.912 26.175  1.00 16.48  ? 286 PHE A CG  1 
+ATOM   2128 C CD1 . PHE A 1 286 ? 14.718  39.910 25.244  1.00 16.98  ? 286 PHE A CD1 1 
+ATOM   2129 C CD2 . PHE A 1 286 ? 13.519  40.734 27.126  1.00 16.44  ? 286 PHE A CD2 1 
+ATOM   2130 C CE1 . PHE A 1 286 ? 13.945  38.761 25.224  1.00 16.80  ? 286 PHE A CE1 1 
+ATOM   2131 C CE2 . PHE A 1 286 ? 12.740  39.597 27.120  1.00 16.59  ? 286 PHE A CE2 1 
+ATOM   2132 C CZ  . PHE A 1 286 ? 12.952  38.607 26.183  1.00 16.16  ? 286 PHE A CZ  1 
+ATOM   2133 N N   . GLN A 1 287 ? 18.548  43.536 27.123  1.00 23.83  ? 287 GLN A N   1 
+ATOM   2134 C CA  . GLN A 1 287 ? 19.390  44.715 26.956  1.00 29.44  ? 287 GLN A CA  1 
+ATOM   2135 C C   . GLN A 1 287 ? 20.230  44.648 25.679  1.00 26.89  ? 287 GLN A C   1 
+ATOM   2136 O O   . GLN A 1 287 ? 20.389  45.656 24.980  1.00 25.17  ? 287 GLN A O   1 
+ATOM   2137 C CB  . GLN A 1 287 ? 20.307  44.923 28.173  1.00 36.88  ? 287 GLN A CB  1 
+ATOM   2138 C CG  . GLN A 1 287 ? 19.626  45.467 29.400  1.00 47.12  ? 287 GLN A CG  1 
+ATOM   2139 C CD  . GLN A 1 287 ? 20.367  45.353 30.707  1.00 51.69  ? 287 GLN A CD  1 
+ATOM   2140 O OE1 . GLN A 1 287 ? 21.552  45.022 30.801  1.00 54.60  ? 287 GLN A OE1 1 
+ATOM   2141 N NE2 . GLN A 1 287 ? 19.638  45.643 31.796  1.00 54.50  ? 287 GLN A NE2 1 
+ATOM   2142 N N   . ASP A 1 288 ? 20.731  43.471 25.319  1.00 24.62  ? 288 ASP A N   1 
+ATOM   2143 C CA  . ASP A 1 288 ? 21.548  43.350 24.111  1.00 24.47  ? 288 ASP A CA  1 
+ATOM   2144 C C   . ASP A 1 288 ? 20.819  42.641 22.979  1.00 24.02  ? 288 ASP A C   1 
+ATOM   2145 O O   . ASP A 1 288 ? 21.482  41.978 22.173  1.00 24.25  ? 288 ASP A O   1 
+ATOM   2146 C CB  . ASP A 1 288 ? 22.845  42.612 24.464  1.00 24.90  ? 288 ASP A CB  1 
+ATOM   2147 C CG  . ASP A 1 288 ? 22.630  41.178 24.898  1.00 26.06  ? 288 ASP A CG  1 
+ATOM   2148 O OD1 . ASP A 1 288 ? 21.471  40.704 25.000  1.00 26.82  ? 288 ASP A OD1 1 
+ATOM   2149 O OD2 . ASP A 1 288 ? 23.642  40.484 25.148  1.00 27.33  ? 288 ASP A OD2 1 
+ATOM   2150 N N   . VAL A 1 289 ? 19.500  42.743 22.934  1.00 24.09  ? 289 VAL A N   1 
+ATOM   2151 C CA  . VAL A 1 289 ? 18.735  42.055 21.901  1.00 26.00  ? 289 VAL A CA  1 
+ATOM   2152 C C   . VAL A 1 289 ? 18.989  42.651 20.516  1.00 25.24  ? 289 VAL A C   1 
+ATOM   2153 O O   . VAL A 1 289 ? 19.013  43.869 20.363  1.00 24.93  ? 289 VAL A O   1 
+ATOM   2154 C CB  . VAL A 1 289 ? 17.217  42.073 22.166  1.00 25.90  ? 289 VAL A CB  1 
+ATOM   2155 C CG1 . VAL A 1 289 ? 16.425  41.454 21.017  1.00 26.78  ? 289 VAL A CG1 1 
+ATOM   2156 C CG2 . VAL A 1 289 ? 16.956  41.194 23.368  1.00 28.34  ? 289 VAL A CG2 1 
+ATOM   2157 N N   . THR A 1 290 ? 19.134  41.753 19.547  1.00 25.07  ? 290 THR A N   1 
+ATOM   2158 C CA  . THR A 1 290 ? 19.374  42.124 18.163  1.00 25.79  ? 290 THR A CA  1 
+ATOM   2159 C C   . THR A 1 290 ? 18.351  41.421 17.271  1.00 26.66  ? 290 THR A C   1 
+ATOM   2160 O O   . THR A 1 290 ? 17.411  40.797 17.768  1.00 25.64  ? 290 THR A O   1 
+ATOM   2161 C CB  . THR A 1 290 ? 20.781  41.690 17.687  1.00 25.10  ? 290 THR A CB  1 
+ATOM   2162 O OG1 . THR A 1 290 ? 20.887  40.272 17.857  1.00 23.73  ? 290 THR A OG1 1 
+ATOM   2163 C CG2 . THR A 1 290 ? 21.877  42.380 18.482  1.00 25.39  ? 290 THR A CG2 1 
+ATOM   2164 N N   . LYS A 1 291 ? 18.587  41.451 15.961  1.00 28.08  ? 291 LYS A N   1 
+ATOM   2165 C CA  . LYS A 1 291 ? 17.682  40.759 15.045  1.00 30.18  ? 291 LYS A CA  1 
+ATOM   2166 C C   . LYS A 1 291 ? 18.466  40.012 13.980  1.00 28.38  ? 291 LYS A C   1 
+ATOM   2167 O O   . LYS A 1 291 ? 18.660  40.485 12.866  1.00 28.05  ? 291 LYS A O   1 
+ATOM   2168 C CB  . LYS A 1 291 ? 16.666  41.720 14.418  1.00 33.88  ? 291 LYS A CB  1 
+ATOM   2169 C CG  . LYS A 1 291 ? 15.581  40.987 13.640  1.00 38.09  ? 291 LYS A CG  1 
+ATOM   2170 C CD  . LYS A 1 291 ? 14.555  41.949 13.053  1.00 41.26  ? 291 LYS A CD  1 
+ATOM   2171 C CE  . LYS A 1 291 ? 13.217  41.249 12.875  1.00 43.81  ? 291 LYS A CE  1 
+ATOM   2172 N NZ  . LYS A 1 291 ? 12.356  41.908 11.858  1.00 44.02  ? 291 LYS A NZ  1 
+ATOM   2173 N N   . PRO A 1 292 ? 18.945  38.827 14.335  1.00 27.97  ? 292 PRO A N   1 
+ATOM   2174 C CA  . PRO A 1 292 ? 19.705  37.994 13.420  1.00 28.32  ? 292 PRO A CA  1 
+ATOM   2175 C C   . PRO A 1 292 ? 18.835  37.342 12.358  1.00 29.17  ? 292 PRO A C   1 
+ATOM   2176 O O   . PRO A 1 292 ? 17.606  37.258 12.479  1.00 29.84  ? 292 PRO A O   1 
+ATOM   2177 C CB  . PRO A 1 292 ? 20.357  36.937 14.302  1.00 27.10  ? 292 PRO A CB  1 
+ATOM   2178 C CG  . PRO A 1 292 ? 19.959  37.233 15.700  1.00 27.42  ? 292 PRO A CG  1 
+ATOM   2179 C CD  . PRO A 1 292 ? 18.774  38.158 15.644  1.00 26.88  ? 292 PRO A CD  1 
+ATOM   2180 N N   . VAL A 1 293 ? 19.496  36.820 11.329  1.00 31.09  ? 293 VAL A N   1 
+ATOM   2181 C CA  . VAL A 1 293 ? 18.793  36.103 10.267  1.00 33.85  ? 293 VAL A CA  1 
+ATOM   2182 C C   . VAL A 1 293 ? 18.995  34.612 10.544  1.00 34.82  ? 293 VAL A C   1 
+ATOM   2183 O O   . VAL A 1 293 ? 20.106  34.149 10.793  1.00 33.56  ? 293 VAL A O   1 
+ATOM   2184 C CB  . VAL A 1 293 ? 19.238  36.476 8.844   1.00 34.36  ? 293 VAL A CB  1 
+ATOM   2185 C CG1 . VAL A 1 293 ? 20.744  36.624 8.715   1.00 34.59  ? 293 VAL A CG1 1 
+ATOM   2186 C CG2 . VAL A 1 293 ? 18.747  35.463 7.823   1.00 35.09  ? 293 VAL A CG2 1 
+ATOM   2187 N N   . PRO A 1 294 ? 17.891  33.881 10.522  1.00 36.58  ? 294 PRO A N   1 
+ATOM   2188 C CA  . PRO A 1 294 ? 17.930  32.445 10.729  1.00 38.77  ? 294 PRO A CA  1 
+ATOM   2189 C C   . PRO A 1 294 ? 18.605  31.743 9.561   1.00 41.41  ? 294 PRO A C   1 
+ATOM   2190 O O   . PRO A 1 294 ? 18.657  32.238 8.436   1.00 40.56  ? 294 PRO A O   1 
+ATOM   2191 C CB  . PRO A 1 294 ? 16.455  32.078 10.815  1.00 38.07  ? 294 PRO A CB  1 
+ATOM   2192 C CG  . PRO A 1 294 ? 15.771  33.088 9.948   1.00 36.78  ? 294 PRO A CG  1 
+ATOM   2193 C CD  . PRO A 1 294 ? 16.529  34.368 10.205  1.00 36.90  ? 294 PRO A CD  1 
+ATOM   2194 N N   . HIS A 1 295 ? 19.138  30.557 9.810   1.00 46.13  ? 295 HIS A N   1 
+ATOM   2195 C CA  . HIS A 1 295 ? 19.737  29.751 8.741   1.00 50.67  ? 295 HIS A CA  1 
+ATOM   2196 C C   . HIS A 1 295 ? 18.636  28.817 8.245   1.00 52.06  ? 295 HIS A C   1 
+ATOM   2197 O O   . HIS A 1 295 ? 18.408  27.781 8.864   1.00 52.54  ? 295 HIS A O   1 
+ATOM   2198 C CB  . HIS A 1 295 ? 20.958  29.002 9.247   1.00 52.14  ? 295 HIS A CB  1 
+ATOM   2199 C CG  . HIS A 1 295 ? 21.657  28.201 8.191   1.00 54.24  ? 295 HIS A CG  1 
+ATOM   2200 N ND1 . HIS A 1 295 ? 21.540  28.486 6.844   1.00 54.82  ? 295 HIS A ND1 1 
+ATOM   2201 C CD2 . HIS A 1 295 ? 22.475  27.123 8.282   1.00 54.72  ? 295 HIS A CD2 1 
+ATOM   2202 C CE1 . HIS A 1 295 ? 22.254  27.615 6.152   1.00 55.30  ? 295 HIS A CE1 1 
+ATOM   2203 N NE2 . HIS A 1 295 ? 22.834  26.781 7.001   1.00 54.85  ? 295 HIS A NE2 1 
+ATOM   2204 N N   . LEU A 1 296 ? 17.917  29.223 7.207   1.00 55.22  ? 296 LEU A N   1 
+ATOM   2205 C CA  . LEU A 1 296 ? 16.760  28.484 6.730   1.00 58.82  ? 296 LEU A CA  1 
+ATOM   2206 C C   . LEU A 1 296 ? 16.930  27.700 5.440   1.00 62.70  ? 296 LEU A C   1 
+ATOM   2207 O O   . LEU A 1 296 ? 18.028  27.333 5.030   1.00 62.81  ? 296 LEU A O   1 
+ATOM   2208 C CB  . LEU A 1 296 ? 15.615  29.501 6.539   1.00 57.15  ? 296 LEU A CB  1 
+ATOM   2209 C CG  . LEU A 1 296 ? 14.954  30.030 7.808   1.00 56.08  ? 296 LEU A CG  1 
+ATOM   2210 C CD1 . LEU A 1 296 ? 13.739  30.880 7.484   1.00 55.94  ? 296 LEU A CD1 1 
+ATOM   2211 C CD2 . LEU A 1 296 ? 14.553  28.891 8.736   1.00 56.23  ? 296 LEU A CD2 1 
+ATOM   2212 N N   . ARG A 1 297 ? 15.793  27.414 4.804   1.00 69.33  ? 297 ARG A N   1 
+ATOM   2213 C CA  . ARG A 1 297 ? 15.741  26.717 3.526   1.00 75.91  ? 297 ARG A CA  1 
+ATOM   2214 C C   . ARG A 1 297 ? 15.446  27.738 2.431   1.00 75.23  ? 297 ARG A C   1 
+ATOM   2215 O O   . ARG A 1 297 ? 15.392  28.943 2.696   1.00 77.08  ? 297 ARG A O   1 
+ATOM   2216 C CB  . ARG A 1 297 ? 14.763  25.545 3.588   1.00 81.59  ? 297 ARG A CB  1 
+ATOM   2217 C CG  . ARG A 1 297 ? 15.301  24.377 4.404   1.00 87.98  ? 297 ARG A CG  1 
+ATOM   2218 C CD  . ARG A 1 297 ? 14.295  23.269 4.633   1.00 95.83  ? 297 ARG A CD  1 
+ATOM   2219 N NE  . ARG A 1 297 ? 14.780  22.226 5.532   1.00 101.96 ? 297 ARG A NE  1 
+ATOM   2220 C CZ  . ARG A 1 297 ? 14.312  20.984 5.594   1.00 104.30 ? 297 ARG A CZ  1 
+ATOM   2221 N NH1 . ARG A 1 297 ? 13.321  20.596 4.800   1.00 106.74 ? 297 ARG A NH1 1 
+ATOM   2222 N NH2 . ARG A 1 297 ? 14.831  20.118 6.457   1.00 107.16 ? 297 ARG A NH2 1 
+ATOM   2223 N N   . LEU A 1 298 ? 15.275  27.297 1.203   1.00 78.46  ? 298 LEU A N   1 
+ATOM   2224 C CA  . LEU A 1 298 ? 15.087  28.124 0.032   1.00 80.70  ? 298 LEU A CA  1 
+ATOM   2225 C C   . LEU A 1 298 ? 16.479  28.468 -0.491  1.00 77.47  ? 298 LEU A C   1 
+ATOM   2226 O O   . LEU A 1 298 ? 17.243  29.177 0.201   1.00 84.71  ? 298 LEU A O   1 
+ATOM   2227 C CB  . LEU A 1 298 ? 14.233  29.367 0.225   1.00 79.89  ? 298 LEU A CB  1 
+ATOM   2228 C CG  . LEU A 1 298 ? 12.740  29.145 0.382   1.00 77.81  ? 298 LEU A CG  1 
+ATOM   2229 C CD1 . LEU A 1 298 ? 11.940  30.412 0.441   1.00 79.74  ? 298 LEU A CD1 1 
+ATOM   2230 C CD2 . LEU A 1 298 ? 12.176  28.159 -0.607  1.00 79.95  ? 298 LEU A CD2 1 
+HETATM 2231 O O4  . STU B 2 .   ? -0.058  24.605 8.915   1.00 18.53  ? 299 STU A O4  1 
+HETATM 2232 C C25 . STU B 2 .   ? 1.330   24.642 8.620   1.00 18.02  ? 299 STU A C25 1 
+HETATM 2233 C C24 . STU B 2 .   ? 2.190   24.163 9.817   1.00 18.38  ? 299 STU A C24 1 
+HETATM 2234 C C23 . STU B 2 .   ? 1.285   23.864 11.015  1.00 18.41  ? 299 STU A C23 1 
+HETATM 2235 C C22 . STU B 2 .   ? 0.399   25.107 11.317  1.00 17.14  ? 299 STU A C22 1 
+HETATM 2236 C C21 . STU B 2 .   ? -0.583  25.179 10.100  1.00 17.91  ? 299 STU A C21 1 
+HETATM 2237 C C26 . STU B 2 .   ? -1.782  24.315 10.445  1.00 16.56  ? 299 STU A C26 1 
+HETATM 2238 N N2  . STU B 2 .   ? -1.018  26.573 9.809   1.00 16.29  ? 299 STU A N2  1 
+HETATM 2239 C C18 . STU B 2 .   ? -0.249  27.353 8.907   1.00 16.41  ? 299 STU A C18 1 
+HETATM 2240 C C19 . STU B 2 .   ? 0.860   27.101 8.206   1.00 15.93  ? 299 STU A C19 1 
+HETATM 2241 C C6  . STU B 2 .   ? 1.478   28.081 7.370   1.00 15.68  ? 299 STU A C6  1 
+HETATM 2242 C C7  . STU B 2 .   ? 0.774   29.374 7.329   1.00 15.40  ? 299 STU A C7  1 
+HETATM 2243 C C10 . STU B 2 .   ? -0.312  29.613 8.017   1.00 15.40  ? 299 STU A C10 1 
+HETATM 2244 C C11 . STU B 2 .   ? -0.901  28.645 8.863   1.00 15.63  ? 299 STU A C11 1 
+HETATM 2245 C C12 . STU B 2 .   ? -2.037  28.599 9.702   1.00 16.69  ? 299 STU A C12 1 
+HETATM 2246 C C17 . STU B 2 .   ? -2.108  27.305 10.303  1.00 16.29  ? 299 STU A C17 1 
+HETATM 2247 C C16 . STU B 2 .   ? -3.112  27.011 11.173  1.00 17.30  ? 299 STU A C16 1 
+HETATM 2248 C C15 . STU B 2 .   ? -4.061  27.944 11.468  1.00 17.75  ? 299 STU A C15 1 
+HETATM 2249 C C14 . STU B 2 .   ? -4.015  29.250 10.895  1.00 16.64  ? 299 STU A C14 1 
+HETATM 2250 C C13 . STU B 2 .   ? -2.987  29.537 10.029  1.00 16.85  ? 299 STU A C13 1 
+HETATM 2251 C C9  . STU B 2 .   ? -0.787  31.061 7.794   1.00 13.59  ? 299 STU A C9  1 
+HETATM 2252 N N1  . STU B 2 .   ? 0.246   31.488 6.873   1.00 14.36  ? 299 STU A N1  1 
+HETATM 2253 C C8  . STU B 2 .   ? 1.191   30.590 6.560   1.00 14.70  ? 299 STU A C8  1 
+HETATM 2254 O O5  . STU B 2 .   ? 2.145   30.733 5.820   1.00 15.91  ? 299 STU A O5  1 
+HETATM 2255 C C5  . STU B 2 .   ? 2.646   27.528 6.811   1.00 15.52  ? 299 STU A C5  1 
+HETATM 2256 C C20 . STU B 2 .   ? 2.741   26.197 7.309   1.00 17.25  ? 299 STU A C20 1 
+HETATM 2257 C C1  . STU B 2 .   ? 3.755   25.317 6.923   1.00 15.94  ? 299 STU A C1  1 
+HETATM 2258 C C2  . STU B 2 .   ? 4.704   25.792 6.047   1.00 16.19  ? 299 STU A C2  1 
+HETATM 2259 C C3  . STU B 2 .   ? 4.628   27.116 5.555   1.00 16.38  ? 299 STU A C3  1 
+HETATM 2260 C C4  . STU B 2 .   ? 3.610   27.946 5.921   1.00 15.42  ? 299 STU A C4  1 
+HETATM 2261 N N3  . STU B 2 .   ? 1.709   25.971 8.152   1.00 17.89  ? 299 STU A N3  1 
+HETATM 2262 O O6  . STU B 2 .   ? 1.283   26.245 11.296  1.00 16.68  ? 299 STU A O6  1 
+HETATM 2263 C C27 . STU B 2 .   ? 0.708   27.365 11.940  1.00 15.17  ? 299 STU A C27 1 
+HETATM 2264 N N4  . STU B 2 .   ? 2.190   23.510 12.249  1.00 18.39  ? 299 STU A N4  1 
+HETATM 2265 C C28 . STU B 2 .   ? 2.219   22.036 12.464  1.00 19.23  ? 299 STU A C28 1 
+HETATM 2266 O O   . HOH C 3 .   ? 8.759   23.032 26.381  1.00 9.90   ? 300 HOH A O   1 
+HETATM 2267 O O   . HOH C 3 .   ? 0.761   40.023 29.409  1.00 7.91   ? 301 HOH A O   1 
+HETATM 2268 O O   . HOH C 3 .   ? 19.433  38.951 19.960  1.00 12.65  ? 302 HOH A O   1 
+HETATM 2269 O O   . HOH C 3 .   ? -0.061  44.410 27.293  1.00 13.96  ? 303 HOH A O   1 
+HETATM 2270 O O   . HOH C 3 .   ? 1.384   42.915 29.062  1.00 11.72  ? 304 HOH A O   1 
+HETATM 2271 O O   . HOH C 3 .   ? -5.281  12.849 33.415  1.00 13.24  ? 305 HOH A O   1 
+HETATM 2272 O O   . HOH C 3 .   ? 2.820   23.239 30.728  1.00 14.66  ? 306 HOH A O   1 
+HETATM 2273 O O   . HOH C 3 .   ? 4.437   41.855 35.677  1.00 15.95  ? 307 HOH A O   1 
+HETATM 2274 O O   . HOH C 3 .   ? -1.433  41.151 11.808  1.00 13.04  ? 308 HOH A O   1 
+HETATM 2275 O O   . HOH C 3 .   ? 21.760  39.594 29.704  1.00 20.79  ? 309 HOH A O   1 
+HETATM 2276 O O   . HOH C 3 .   ? 22.197  39.123 21.884  1.00 24.00  ? 310 HOH A O   1 
+HETATM 2277 O O   . HOH C 3 .   ? 6.151   20.299 20.462  1.00 25.00  ? 311 HOH A O   1 
+HETATM 2278 O O   . HOH C 3 .   ? 16.669  38.453 39.010  1.00 19.22  ? 312 HOH A O   1 
+HETATM 2279 O O   . HOH C 3 .   ? 6.987   21.924 28.300  1.00 11.08  ? 313 HOH A O   1 
+HETATM 2280 O O   . HOH C 3 .   ? 25.732  30.064 31.336  1.00 30.84  ? 314 HOH A O   1 
+HETATM 2281 O O   . HOH C 3 .   ? 15.566  37.648 14.319  1.00 18.37  ? 315 HOH A O   1 
+HETATM 2282 O O   . HOH C 3 .   ? 0.004   22.658 25.135  1.00 19.30  ? 316 HOH A O   1 
+HETATM 2283 O O   . HOH C 3 .   ? 6.007   30.055 42.121  1.00 20.19  ? 317 HOH A O   1 
+HETATM 2284 O O   . HOH C 3 .   ? 2.545   13.651 24.317  1.00 21.68  ? 318 HOH A O   1 
+HETATM 2285 O O   . HOH C 3 .   ? 1.304   37.503 33.034  1.00 13.75  ? 319 HOH A O   1 
+HETATM 2286 O O   . HOH C 3 .   ? 12.776  34.159 11.231  1.00 12.88  ? 320 HOH A O   1 
+HETATM 2287 O O   . HOH C 3 .   ? -1.219  9.992  25.447  1.00 20.22  ? 321 HOH A O   1 
+HETATM 2288 O O   . HOH C 3 .   ? 6.253   20.986 12.018  1.00 18.83  ? 322 HOH A O   1 
+HETATM 2289 O O   . HOH C 3 .   ? 19.289  37.976 38.767  1.00 31.19  ? 323 HOH A O   1 
+HETATM 2290 O O   . HOH C 3 .   ? -3.874  40.480 11.143  1.00 24.43  ? 324 HOH A O   1 
+HETATM 2291 O O   . HOH C 3 .   ? 1.396   36.237 1.540   1.00 17.03  ? 325 HOH A O   1 
+HETATM 2292 O O   . HOH C 3 .   ? 17.830  25.033 20.042  1.00 20.70  ? 326 HOH A O   1 
+HETATM 2293 O O   . HOH C 3 .   ? 14.558  41.623 17.556  1.00 28.78  ? 327 HOH A O   1 
+HETATM 2294 O O   . HOH C 3 .   ? -1.415  27.881 28.871  1.00 13.89  ? 328 HOH A O   1 
+HETATM 2295 O O   . HOH C 3 .   ? -4.531  32.912 34.398  1.00 13.99  ? 329 HOH A O   1 
+HETATM 2296 O O   . HOH C 3 .   ? 0.334   7.946  26.510  1.00 17.76  ? 330 HOH A O   1 
+HETATM 2297 O O   . HOH C 3 .   ? 11.421  16.387 23.829  1.00 27.48  ? 331 HOH A O   1 
+HETATM 2298 O O   . HOH C 3 .   ? 7.676   46.337 16.350  1.00 50.01  ? 332 HOH A O   1 
+HETATM 2299 O O   . HOH C 3 .   ? 18.651  39.073 36.182  1.00 20.38  ? 333 HOH A O   1 
+HETATM 2300 O O   . HOH C 3 .   ? -0.800  25.362 24.358  1.00 24.36  ? 334 HOH A O   1 
+HETATM 2301 O O   . HOH C 3 .   ? -0.339  39.046 31.744  1.00 21.85  ? 335 HOH A O   1 
+HETATM 2302 O O   . HOH C 3 .   ? 6.558   23.886 9.139   1.00 21.27  ? 336 HOH A O   1 
+HETATM 2303 O O   . HOH C 3 .   ? 16.625  33.736 39.787  1.00 35.60  ? 337 HOH A O   1 
+HETATM 2304 O O   . HOH C 3 .   ? -6.951  38.182 31.541  1.00 24.05  ? 338 HOH A O   1 
+HETATM 2305 O O   . HOH C 3 .   ? 9.266   30.046 39.071  1.00 30.75  ? 339 HOH A O   1 
+HETATM 2306 O O   . HOH C 3 .   ? -3.731  23.581 25.402  1.00 42.80  ? 340 HOH A O   1 
+HETATM 2307 O O   . HOH C 3 .   ? 0.301   16.528 25.651  1.00 22.86  ? 341 HOH A O   1 
+HETATM 2308 O O   . HOH C 3 .   ? -14.445 34.549 -3.631  1.00 46.34  ? 342 HOH A O   1 
+HETATM 2309 O O   . HOH C 3 .   ? -2.077  18.993 -1.928  1.00 40.50  ? 343 HOH A O   1 
+HETATM 2310 O O   . HOH C 3 .   ? -3.714  20.836 -3.894  1.00 39.81  ? 344 HOH A O   1 
+HETATM 2311 O O   . HOH C 3 .   ? -7.496  18.585 1.176   1.00 45.43  ? 345 HOH A O   1 
+HETATM 2312 O O   . HOH C 3 .   ? -5.681  15.967 0.327   1.00 58.56  ? 346 HOH A O   1 
+HETATM 2313 O O   . HOH C 3 .   ? 4.036   22.035 5.157   1.00 37.00  ? 347 HOH A O   1 
+HETATM 2314 O O   . HOH C 3 .   ? 5.164   23.777 3.098   1.00 52.78  ? 348 HOH A O   1 
+HETATM 2315 O O   . HOH C 3 .   ? 2.496   21.003 8.081   1.00 35.17  ? 349 HOH A O   1 
+HETATM 2316 O O   . HOH C 3 .   ? 6.471   22.764 6.512   1.00 60.79  ? 350 HOH A O   1 
+HETATM 2317 O O   . HOH C 3 .   ? -0.057  20.761 10.366  1.00 24.36  ? 351 HOH A O   1 
+HETATM 2318 O O   . HOH C 3 .   ? 3.936   19.699 13.663  1.00 56.99  ? 352 HOH A O   1 
+HETATM 2319 O O   . HOH C 3 .   ? 1.700   19.017 12.851  1.00 54.21  ? 353 HOH A O   1 
+HETATM 2320 O O   . HOH C 3 .   ? 2.108   18.671 4.537   1.00 49.34  ? 354 HOH A O   1 
+HETATM 2321 O O   . HOH C 3 .   ? -1.619  24.959 14.024  1.00 26.19  ? 355 HOH A O   1 
+HETATM 2322 O O   . HOH C 3 .   ? 6.227   26.924 -1.046  1.00 20.86  ? 356 HOH A O   1 
+HETATM 2323 O O   . HOH C 3 .   ? 6.937   28.449 2.841   1.00 30.83  ? 357 HOH A O   1 
+HETATM 2324 O O   . HOH C 3 .   ? -6.036  37.661 -1.327  1.00 52.98  ? 358 HOH A O   1 
+HETATM 2325 O O   . HOH C 3 .   ? -4.396  39.298 -3.907  1.00 44.61  ? 359 HOH A O   1 
+HETATM 2326 O O   . HOH C 3 .   ? -2.907  40.219 -2.092  1.00 49.91  ? 360 HOH A O   1 
+HETATM 2327 O O   . HOH C 3 .   ? -10.833 21.708 6.495   1.00 42.06  ? 361 HOH A O   1 
+HETATM 2328 O O   . HOH C 3 .   ? -12.664 20.902 9.199   1.00 32.85  ? 362 HOH A O   1 
+HETATM 2329 O O   . HOH C 3 .   ? -5.122  39.219 13.388  1.00 21.71  ? 363 HOH A O   1 
+HETATM 2330 O O   . HOH C 3 .   ? -7.954  46.908 16.147  1.00 84.86  ? 364 HOH A O   1 
+HETATM 2331 O O   . HOH C 3 .   ? -5.189  48.503 16.418  1.00 35.26  ? 365 HOH A O   1 
+HETATM 2332 O O   . HOH C 3 .   ? -4.324  36.640 12.263  1.00 31.19  ? 366 HOH A O   1 
+HETATM 2333 O O   . HOH C 3 .   ? 8.667   43.553 16.517  1.00 32.38  ? 367 HOH A O   1 
+HETATM 2334 O O   . HOH C 3 .   ? 2.056   40.895 10.372  1.00 26.00  ? 368 HOH A O   1 
+HETATM 2335 O O   . HOH C 3 .   ? -5.992  42.148 8.649   1.00 26.52  ? 369 HOH A O   1 
+HETATM 2336 O O   . HOH C 3 .   ? -9.738  41.706 6.478   1.00 35.34  ? 370 HOH A O   1 
+HETATM 2337 O O   . HOH C 3 .   ? -12.668 40.039 4.188   1.00 37.36  ? 371 HOH A O   1 
+HETATM 2338 O O   . HOH C 3 .   ? -13.498 41.827 1.428   1.00 37.21  ? 372 HOH A O   1 
+HETATM 2339 O O   . HOH C 3 .   ? -14.086 39.277 1.562   1.00 53.94  ? 373 HOH A O   1 
+HETATM 2340 O O   . HOH C 3 .   ? -17.267 36.746 1.374   1.00 30.36  ? 374 HOH A O   1 
+HETATM 2341 O O   . HOH C 3 .   ? -18.753 35.865 -0.441  1.00 49.78  ? 375 HOH A O   1 
+HETATM 2342 O O   . HOH C 3 .   ? -20.549 37.518 -0.108  1.00 31.27  ? 376 HOH A O   1 
+HETATM 2343 O O   . HOH C 3 .   ? -23.423 32.159 -1.211  1.00 49.04  ? 377 HOH A O   1 
+HETATM 2344 O O   . HOH C 3 .   ? 7.000   36.926 5.041   1.00 45.82  ? 378 HOH A O   1 
+HETATM 2345 O O   . HOH C 3 .   ? 10.509  33.845 4.095   1.00 20.28  ? 379 HOH A O   1 
+HETATM 2346 O O   . HOH C 3 .   ? 8.567   38.429 2.086   1.00 31.97  ? 380 HOH A O   1 
+HETATM 2347 O O   . HOH C 3 .   ? 10.677  25.160 4.565   1.00 80.56  ? 381 HOH A O   1 
+HETATM 2348 O O   . HOH C 3 .   ? 16.551  23.060 18.766  1.00 27.52  ? 382 HOH A O   1 
+HETATM 2349 O O   . HOH C 3 .   ? 14.476  23.035 20.573  1.00 21.95  ? 383 HOH A O   1 
+HETATM 2350 O O   . HOH C 3 .   ? 19.655  27.419 14.164  1.00 37.06  ? 384 HOH A O   1 
+HETATM 2351 O O   . HOH C 3 .   ? 24.639  30.959 21.353  1.00 34.42  ? 385 HOH A O   1 
+HETATM 2352 O O   . HOH C 3 .   ? 22.515  36.978 23.049  1.00 29.87  ? 386 HOH A O   1 
+HETATM 2353 O O   . HOH C 3 .   ? 25.869  41.368 26.604  1.00 67.14  ? 387 HOH A O   1 
+HETATM 2354 O O   . HOH C 3 .   ? -9.670  36.150 24.098  1.00 29.65  ? 388 HOH A O   1 
+HETATM 2355 O O   . HOH C 3 .   ? -1.264  29.765 25.473  1.00 14.88  ? 389 HOH A O   1 
+HETATM 2356 O O   . HOH C 3 .   ? 15.820  36.289 3.537   1.00 37.34  ? 390 HOH A O   1 
+HETATM 2357 O O   . HOH C 3 .   ? -4.945  34.591 13.809  1.00 35.05  ? 391 HOH A O   1 
+HETATM 2358 O O   . HOH C 3 .   ? -6.628  32.944 13.169  1.00 46.05  ? 392 HOH A O   1 
+HETATM 2359 O O   . HOH C 3 .   ? -2.060  26.582 26.384  1.00 17.45  ? 393 HOH A O   1 
+HETATM 2360 O O   . HOH C 3 .   ? -0.707  22.466 14.084  1.00 53.97  ? 394 HOH A O   1 
+HETATM 2361 O O   . HOH C 3 .   ? -6.659  29.662 19.197  1.00 54.57  ? 395 HOH A O   1 
+HETATM 2362 O O   . HOH C 3 .   ? -1.472  22.229 21.949  1.00 46.16  ? 396 HOH A O   1 
+HETATM 2363 O O   . HOH C 3 .   ? -9.772  25.076 32.827  1.00 34.29  ? 397 HOH A O   1 
+HETATM 2364 O O   . HOH C 3 .   ? 13.919  21.248 28.653  1.00 47.06  ? 398 HOH A O   1 
+HETATM 2365 O O   . HOH C 3 .   ? 8.832   16.828 32.436  1.00 28.10  ? 399 HOH A O   1 
+HETATM 2366 O O   . HOH C 3 .   ? 9.294   17.491 35.491  1.00 43.23  ? 400 HOH A O   1 
+HETATM 2367 O O   . HOH C 3 .   ? 6.847   28.244 39.905  1.00 37.18  ? 401 HOH A O   1 
+HETATM 2368 O O   . HOH C 3 .   ? 6.710   25.184 44.844  1.00 33.27  ? 402 HOH A O   1 
+HETATM 2369 O O   . HOH C 3 .   ? 8.749   25.803 46.666  1.00 65.39  ? 403 HOH A O   1 
+HETATM 2370 O O   . HOH C 3 .   ? 9.472   23.043 47.189  1.00 33.52  ? 404 HOH A O   1 
+HETATM 2371 O O   . HOH C 3 .   ? -0.554  21.120 48.270  1.00 45.70  ? 405 HOH A O   1 
+HETATM 2372 O O   . HOH C 3 .   ? -8.423  21.245 48.907  1.00 46.03  ? 406 HOH A O   1 
+HETATM 2373 O O   . HOH C 3 .   ? 18.586  29.553 38.616  1.00 35.68  ? 407 HOH A O   1 
+HETATM 2374 O O   . HOH C 3 .   ? 19.311  18.706 34.289  1.00 34.34  ? 408 HOH A O   1 
+HETATM 2375 O O   . HOH C 3 .   ? 21.903  37.123 28.135  1.00 29.09  ? 409 HOH A O   1 
+HETATM 2376 O O   . HOH C 3 .   ? 3.425   31.721 42.434  1.00 35.36  ? 410 HOH A O   1 
+HETATM 2377 O O   . HOH C 3 .   ? -4.064  34.127 42.356  1.00 37.77  ? 411 HOH A O   1 
+HETATM 2378 O O   . HOH C 3 .   ? -5.269  32.066 41.065  1.00 31.05  ? 412 HOH A O   1 
+HETATM 2379 O O   . HOH C 3 .   ? 0.369   38.325 35.845  1.00 31.22  ? 413 HOH A O   1 
+HETATM 2380 O O   . HOH C 3 .   ? -9.690  38.018 33.071  1.00 39.99  ? 414 HOH A O   1 
+HETATM 2381 O O   . HOH C 3 .   ? 15.432  45.245 28.544  1.00 38.28  ? 415 HOH A O   1 
+HETATM 2382 O O   . HOH C 3 .   ? 15.871  46.802 24.871  1.00 44.19  ? 416 HOH A O   1 
+HETATM 2383 O O   . HOH C 3 .   ? 14.332  43.935 18.382  1.00 51.46  ? 417 HOH A O   1 
+HETATM 2384 O O   . HOH C 3 .   ? 12.587  42.926 16.649  1.00 34.59  ? 418 HOH A O   1 
+HETATM 2385 O O   . HOH C 3 .   ? 22.433  36.974 11.282  1.00 23.98  ? 419 HOH A O   1 
+HETATM 2386 O O   . HOH C 3 .   ? -6.874  21.289 51.411  1.00 46.08  ? 420 HOH A O   1 
+HETATM 2387 O O   . HOH C 3 .   ? -1.768  24.760 51.315  1.00 29.70  ? 421 HOH A O   1 
+HETATM 2388 O O   . HOH C 3 .   ? -11.034 18.483 43.144  1.00 26.05  ? 422 HOH A O   1 
+HETATM 2389 O O   . HOH C 3 .   ? 20.612  21.677 43.121  1.00 37.08  ? 423 HOH A O   1 
+HETATM 2390 O O   . HOH C 3 .   ? 21.594  25.739 42.908  1.00 37.24  ? 424 HOH A O   1 
+# 
diff --git a/tests/1aq1.pdb b/tests/1aq1.pdb
deleted file mode 100644
index 344a2b4..0000000
--- a/tests/1aq1.pdb
+++ /dev/null
@@ -1,2813 +0,0 @@
-HEADER    PROTEIN KINASE                          05-AUG-97   1AQ1              
-TITLE     HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR          
-TITLE    2 STAUROSPORINE                                                        
-COMPND    MOL_ID: 1;                                                            
-COMPND   2 MOLECULE: CYCLIN-DEPENDENT PROTEIN KINASE 2;                         
-COMPND   3 CHAIN: A;                                                            
-COMPND   4 SYNONYM: CDK2;                                                       
-COMPND   5 EC: 2.7.1.37;                                                        
-COMPND   6 ENGINEERED: YES;                                                     
-COMPND   7 OTHER_DETAILS: COMPLEX WITH CYCLIN A OR CYCLIN E                     
-SOURCE    MOL_ID: 1;                                                            
-SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
-SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
-SOURCE   4 ORGANISM_TAXID: 9606;                                                
-SOURCE   5 CELL_LINE: SF9;                                                      
-SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
-SOURCE   7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
-SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7108;                                       
-SOURCE   9 EXPRESSION_SYSTEM_CELL_LINE: SF9;                                    
-SOURCE  10 EXPRESSION_SYSTEM_VECTOR: BACULOVIRUS                                
-KEYWDS    PROTEIN KINASE, CELL CYCLE, PHOSPHORYLATION, STAUROSPORINE, CELL      
-KEYWDS   2 DIVISION, MITOSIS, INHIBITION                                        
-EXPDTA    X-RAY DIFFRACTION                                                     
-AUTHOR    J.A.ENDICOTT,M.E.M.NOBLE,L.N.JOHNSON,A.LAWRIE,P.TUNNAH,N.R.BROWN      
-REVDAT   4   22-MAY-24 1AQ1    1       REMARK                                   
-REVDAT   3   02-AUG-23 1AQ1    1       REMARK                                   
-REVDAT   2   24-FEB-09 1AQ1    1       VERSN                                    
-REVDAT   1   12-NOV-97 1AQ1    0                                                
-JRNL        AUTH   A.M.LAWRIE,M.E.NOBLE,P.TUNNAH,N.R.BROWN,L.N.JOHNSON,         
-JRNL        AUTH 2 J.A.ENDICOTT                                                 
-JRNL        TITL   PROTEIN KINASE INHIBITION BY STAUROSPORINE REVEALED IN       
-JRNL        TITL 2 DETAILS OF THE MOLECULAR INTERACTION WITH CDK2.              
-JRNL        REF    NAT.STRUCT.BIOL.              V.   4   796 1997              
-JRNL        REFN                   ISSN 1072-8368                               
-JRNL        PMID   9334743                                                      
-JRNL        DOI    10.1038/NSB1097-796                                          
-REMARK   1                                                                      
-REMARK   1 REFERENCE 1                                                          
-REMARK   1  AUTH   H.L.DE BONDT,J.ROSENBLATT,J.JANCARIK,H.D.JONES,D.O.MORGAN,   
-REMARK   1  AUTH 2 S.H.KIM                                                      
-REMARK   1  TITL   CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2               
-REMARK   1  REF    NATURE                        V. 363   595 1993              
-REMARK   1  REFN                   ISSN 0028-0836                               
-REMARK   2                                                                      
-REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
-REMARK   3                                                                      
-REMARK   3 REFINEMENT.                                                          
-REMARK   3   PROGRAM     : REFMAC                                               
-REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
-REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
-REMARK   3                                                                      
-REMARK   3  DATA USED IN REFINEMENT.                                            
-REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
-REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 25.00                          
-REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
-REMARK   3   COMPLETENESS FOR RANGE        (%) : 92.9                           
-REMARK   3   NUMBER OF REFLECTIONS             : 17721                          
-REMARK   3                                                                      
-REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
-REMARK   3   CROSS-VALIDATION METHOD          : FREE-R                          
-REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
-REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
-REMARK   3   R VALUE            (WORKING SET) : 0.220                           
-REMARK   3   FREE R VALUE                     : 0.260                           
-REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
-REMARK   3   FREE R VALUE TEST SET COUNT      : 919                             
-REMARK   3                                                                      
-REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
-REMARK   3   PROTEIN ATOMS            : 2230                                    
-REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
-REMARK   3   HETEROGEN ATOMS          : 35                                      
-REMARK   3   SOLVENT ATOMS            : 125                                     
-REMARK   3                                                                      
-REMARK   3  B VALUES.                                                           
-REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
-REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
-REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
-REMARK   3    B11 (A**2) : NULL                                                 
-REMARK   3    B22 (A**2) : NULL                                                 
-REMARK   3    B33 (A**2) : NULL                                                 
-REMARK   3    B12 (A**2) : NULL                                                 
-REMARK   3    B13 (A**2) : NULL                                                 
-REMARK   3    B23 (A**2) : NULL                                                 
-REMARK   3                                                                      
-REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
-REMARK   3   ESU BASED ON R VALUE                            (A): NULL          
-REMARK   3   ESU BASED ON FREE R VALUE                       (A): NULL          
-REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): NULL          
-REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): NULL          
-REMARK   3                                                                      
-REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
-REMARK   3   DISTANCE RESTRAINTS.                    RMS    SIGMA               
-REMARK   3    BOND LENGTH                     (A) : NULL  ; NULL                
-REMARK   3    ANGLE DISTANCE                  (A) : NULL  ; NULL                
-REMARK   3    INTRAPLANAR 1-4 DISTANCE        (A) : NULL  ; NULL                
-REMARK   3    H-BOND OR METAL COORDINATION    (A) : NULL  ; NULL                
-REMARK   3                                                                      
-REMARK   3   PLANE RESTRAINT                  (A) : NULL  ; NULL                
-REMARK   3   CHIRAL-CENTER RESTRAINT       (A**3) : NULL  ; NULL                
-REMARK   3                                                                      
-REMARK   3   NON-BONDED CONTACT RESTRAINTS.                                     
-REMARK   3    SINGLE TORSION                  (A) : NULL  ; NULL                
-REMARK   3    MULTIPLE TORSION                (A) : NULL  ; NULL                
-REMARK   3    H-BOND (X...Y)                  (A) : NULL  ; NULL                
-REMARK   3    H-BOND (X-H...Y)                (A) : NULL  ; NULL                
-REMARK   3                                                                      
-REMARK   3   CONFORMATIONAL TORSION ANGLE RESTRAINTS.                           
-REMARK   3    SPECIFIED                 (DEGREES) : NULL  ; NULL                
-REMARK   3    PLANAR                    (DEGREES) : NULL  ; NULL                
-REMARK   3    STAGGERED                 (DEGREES) : NULL  ; NULL                
-REMARK   3    TRANSVERSE                (DEGREES) : NULL  ; NULL                
-REMARK   3                                                                      
-REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
-REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
-REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
-REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
-REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
-REMARK   3                                                                      
-REMARK   3  OTHER REFINEMENT REMARKS: REFINEMENT BEGUN WITH X-PLOR RIGID BODY   
-REMARK   3  REFINEMENT.                                                         
-REMARK   4                                                                      
-REMARK   4 1AQ1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
-REMARK 100                                                                      
-REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
-REMARK 100 THE DEPOSITION ID IS D_1000171116.                                   
-REMARK 200                                                                      
-REMARK 200 EXPERIMENTAL DETAILS                                                 
-REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
-REMARK 200  DATE OF DATA COLLECTION        : DEC-96                             
-REMARK 200  TEMPERATURE           (KELVIN) : 100                                
-REMARK 200  PH                             : 7.4                                
-REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
-REMARK 200                                                                      
-REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
-REMARK 200  RADIATION SOURCE               : ELETTRA                            
-REMARK 200  BEAMLINE                       : 5.2R                               
-REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
-REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
-REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9                                
-REMARK 200  MONOCHROMATOR                  : TWIN CRYSTAL                       
-REMARK 200  OPTICS                         : MIRROR                             
-REMARK 200                                                                      
-REMARK 200  DETECTOR TYPE                  : IMAGE PLATE AREA DETECTOR          
-REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
-REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
-REMARK 200  DATA SCALING SOFTWARE          : CCP4 (SCALA)                       
-REMARK 200                                                                      
-REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 17731                              
-REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
-REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
-REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
-REMARK 200                                                                      
-REMARK 200 OVERALL.                                                             
-REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.9                               
-REMARK 200  DATA REDUNDANCY                : 3.000                              
-REMARK 200  R MERGE                    (I) : 0.10000                            
-REMARK 200  R SYM                      (I) : NULL                               
-REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 5.7000                             
-REMARK 200                                                                      
-REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
-REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
-REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.10                     
-REMARK 200  COMPLETENESS FOR SHELL     (%) : 89.4                               
-REMARK 200  DATA REDUNDANCY IN SHELL       : 2.70                               
-REMARK 200  R MERGE FOR SHELL          (I) : 0.50000                            
-REMARK 200  R SYM FOR SHELL            (I) : NULL                               
-REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.400                              
-REMARK 200                                                                      
-REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
-REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: DIFFERENCE FOURIER           
-REMARK 200 SOFTWARE USED: CCP4                                                  
-REMARK 200 STARTING MODEL: PDB ENTRY 1HCK                                       
-REMARK 200                                                                      
-REMARK 200 REMARK: NULL                                                         
-REMARK 280                                                                      
-REMARK 280 CRYSTAL                                                              
-REMARK 280 SOLVENT CONTENT, VS   (%): 32.00                                     
-REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.00                     
-REMARK 280                                                                      
-REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN AT 10MG/ML IN 15MM NACL, 10MM    
-REMARK 280  HEPES, PH7.4, MIXED WITH WELL BUFFER (50MM AMMONIUM ACETATE, 10%    
-REMARK 280  PEG4K, 0.1M HEPES PH 7.4) IN EQUAL VOLUMES, THEN VAPOUR             
-REMARK 280  DIFFUSION AGAINST WELL BUFFER. CDK2 CRYSTALS WERE SOAKED FOR 20     
-REMARK 280  HOURS IN A SOLUTION OF 0.5MM STAUROSPORINE IN 1X WELL BUFFER        
-REMARK 280  PREPARED FROM STOCKS 2X WELLBUFFER AND 10MM STAUROSPORINE IN 100%   
-REMARK 280  DMSO., VAPOR DIFFUSION                                              
-REMARK 290                                                                      
-REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
-REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
-REMARK 290                                                                      
-REMARK 290      SYMOP   SYMMETRY                                                
-REMARK 290     NNNMMM   OPERATOR                                                
-REMARK 290       1555   X,Y,Z                                                   
-REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
-REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
-REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
-REMARK 290                                                                      
-REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
-REMARK 290           MMM -> TRANSLATION VECTOR                                  
-REMARK 290                                                                      
-REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
-REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
-REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
-REMARK 290 RELATED MOLECULES.                                                   
-REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
-REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
-REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
-REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       26.75000            
-REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
-REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.80000            
-REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
-REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.25000            
-REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.80000            
-REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.75000            
-REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.25000            
-REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
-REMARK 290                                                                      
-REMARK 290 REMARK: NULL                                                         
-REMARK 300                                                                      
-REMARK 300 BIOMOLECULE: 1                                                       
-REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
-REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
-REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
-REMARK 300 BURIED SURFACE AREA.                                                 
-REMARK 350                                                                      
-REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
-REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
-REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
-REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
-REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
-REMARK 350                                                                      
-REMARK 350 BIOMOLECULE: 1                                                       
-REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
-REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
-REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
-REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
-REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
-REMARK 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     ARG A    36                                                      
-REMARK 465     LEU A    37                                                      
-REMARK 465     ASP A    38                                                      
-REMARK 465     THR A    39                                                      
-REMARK 465     GLU A    40                                                      
-REMARK 465     THR A    41                                                      
-REMARK 465     GLU A    42                                                      
-REMARK 465     GLY A    43                                                      
-REMARK 465     ALA A   149                                                      
-REMARK 465     ARG A   150                                                      
-REMARK 465     ALA A   151                                                      
-REMARK 465     PHE A   152                                                      
-REMARK 465     GLY A   153                                                      
-REMARK 465     VAL A   154                                                      
-REMARK 465     PRO A   155                                                      
-REMARK 465     VAL A   156                                                      
-REMARK 465     ARG A   157                                                      
-REMARK 465     THR A   158                                                      
-REMARK 465     TYR A   159                                                      
-REMARK 465     THR A   160                                                      
-REMARK 465     HIS A   161                                                      
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
-REMARK 500                                                                      
-REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
-REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
-REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
-REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
-REMARK 500                                                                      
-REMARK 500 STANDARD TABLE:                                                      
-REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
-REMARK 500                                                                      
-REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
-REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
-REMARK 500                                                                      
-REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
-REMARK 500    ARG A  22   NE  -  CZ  -  NH1 ANGL. DEV. =   4.6 DEGREES          
-REMARK 500    ARG A  22   NE  -  CZ  -  NH2 ANGL. DEV. =  -6.0 DEGREES          
-REMARK 500    ARG A 169   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.0 DEGREES          
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: TORSION ANGLES                                             
-REMARK 500                                                                      
-REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
-REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
-REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
-REMARK 500                                                                      
-REMARK 500 STANDARD TABLE:                                                      
-REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
-REMARK 500                                                                      
-REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
-REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
-REMARK 500                                                                      
-REMARK 500  M RES CSSEQI        PSI       PHI                                   
-REMARK 500    HIS A  71       78.89   -106.41                                   
-REMARK 500    GLU A  73       51.82     35.13                                   
-REMARK 500    ARG A 126      -14.75     82.51                                   
-REMARK 500    ASP A 127       48.57   -144.46                                   
-REMARK 500    TYR A 179       53.82   -108.88                                   
-REMARK 500    ARG A 199       31.17     71.67                                   
-REMARK 500    THR A 290     -167.65   -127.69                                   
-REMARK 500    LEU A 296     -158.71   -105.77                                   
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 800                                                                      
-REMARK 800 SITE                                                                 
-REMARK 800 SITE_IDENTIFIER: STB                                                 
-REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
-REMARK 800 SITE_DESCRIPTION: STAUROSPORINE BINDING SITE.                        
-REMARK 800                                                                      
-REMARK 800 SITE_IDENTIFIER: AC1                                                 
-REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
-REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE STU A 299                 
-DBREF  1AQ1 A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
-SEQRES   1 A  298  MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU GLY          
-SEQRES   2 A  298  THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU THR          
-SEQRES   3 A  298  GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG LEU ASP THR          
-SEQRES   4 A  298  GLU THR GLU GLY VAL PRO SER THR ALA ILE ARG GLU ILE          
-SEQRES   5 A  298  SER LEU LEU LYS GLU LEU ASN HIS PRO ASN ILE VAL LYS          
-SEQRES   6 A  298  LEU LEU ASP VAL ILE HIS THR GLU ASN LYS LEU TYR LEU          
-SEQRES   7 A  298  VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS LYS PHE MET          
-SEQRES   8 A  298  ASP ALA SER ALA LEU THR GLY ILE PRO LEU PRO LEU ILE          
-SEQRES   9 A  298  LYS SER TYR LEU PHE GLN LEU LEU GLN GLY LEU ALA PHE          
-SEQRES  10 A  298  CYS HIS SER HIS ARG VAL LEU HIS ARG ASP LEU LYS PRO          
-SEQRES  11 A  298  GLN ASN LEU LEU ILE ASN THR GLU GLY ALA ILE LYS LEU          
-SEQRES  12 A  298  ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY VAL PRO VAL          
-SEQRES  13 A  298  ARG THR TYR THR HIS GLU VAL VAL THR LEU TRP TYR ARG          
-SEQRES  14 A  298  ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR TYR SER THR          
-SEQRES  15 A  298  ALA VAL ASP ILE TRP SER LEU GLY CYS ILE PHE ALA GLU          
-SEQRES  16 A  298  MET VAL THR ARG ARG ALA LEU PHE PRO GLY ASP SER GLU          
-SEQRES  17 A  298  ILE ASP GLN LEU PHE ARG ILE PHE ARG THR LEU GLY THR          
-SEQRES  18 A  298  PRO ASP GLU VAL VAL TRP PRO GLY VAL THR SER MET PRO          
-SEQRES  19 A  298  ASP TYR LYS PRO SER PHE PRO LYS TRP ALA ARG GLN ASP          
-SEQRES  20 A  298  PHE SER LYS VAL VAL PRO PRO LEU ASP GLU ASP GLY ARG          
-SEQRES  21 A  298  SER LEU LEU SER GLN MET LEU HIS TYR ASP PRO ASN LYS          
-SEQRES  22 A  298  ARG ILE SER ALA LYS ALA ALA LEU ALA HIS PRO PHE PHE          
-SEQRES  23 A  298  GLN ASP VAL THR LYS PRO VAL PRO HIS LEU ARG LEU              
-HET    STU  A 299      35                                                       
-HETNAM     STU STAUROSPORINE                                                    
-FORMUL   2  STU    C28 H26 N4 O3                                                
-FORMUL   3  HOH   *125(H2 O)                                                    
-HELIX    1   1 SER A   46  LYS A   56  1                                  11    
-HELIX    2   2 LEU A   87  ALA A   93  1                                   7    
-HELIX    3   3 LEU A  101  HIS A  121  1                                  21    
-HELIX    4   4 PRO A  130  ASN A  132  5                                   3    
-HELIX    5   5 PRO A  171  LEU A  174  1                                   4    
-HELIX    6   6 THR A  182  THR A  198  5                                  17    
-HELIX    7   7 GLU A  208  LEU A  219  1                                  12    
-HELIX    8   8 VAL A  230  SER A  232  5                                   3    
-HELIX    9   9 PHE A  248  VAL A  251  1                                   4    
-HELIX   10  10 GLU A  257  MET A  266  1                                  10    
-HELIX   11  11 ALA A  277  ALA A  282  1                                   6    
-HELIX   12  12 PRO A  284  PHE A  286  5                                   3    
-SHEET    1   A 5 LEU A  66  THR A  72  0                                        
-SHEET    2   A 5 LYS A  75  PHE A  80 -1  N  VAL A  79   O  LEU A  67           
-SHEET    3   A 5 VAL A  29  ILE A  35 -1  N  ILE A  35   O  LEU A  76           
-SHEET    4   A 5 VAL A  17  ASN A  23 -1  N  ALA A  21   O  VAL A  30           
-SHEET    5   A 5 PHE A   4  LYS A   9 -1  N  GLU A   8   O  LYS A  20           
-SHEET    1   B 2 LEU A 133  ILE A 135  0                                        
-SHEET    2   B 2 ILE A 141  LEU A 143 -1  N  LYS A 142   O  LEU A 134           
-CISPEP   1 PRO A  253    PRO A  254          0         2.41                     
-SITE     1 STB 23 ILE A  10  GLY A  11  GLU A  12  GLY A  13                    
-SITE     2 STB 23 VAL A  18  ALA A  31  LYS A  33  VAL A  64                    
-SITE     3 STB 23 PHE A  80  GLU A  81  PHE A  82  LEU A  83                    
-SITE     4 STB 23 HIS A  84  GLN A  85  ASP A  86  LYS A  88                    
-SITE     5 STB 23 LYS A  89  GLN A 131  ASN A 132  LEU A 134                    
-SITE     6 STB 23 ALA A 144  ASP A 145  LEU A 148                               
-SITE     1 AC1 14 ILE A  10  GLY A  11  GLY A  13  ALA A  31                    
-SITE     2 AC1 14 LYS A  33  GLU A  81  PHE A  82  LEU A  83                    
-SITE     3 AC1 14 HIS A  84  ASP A  86  GLN A 131  LEU A 134                    
-SITE     4 AC1 14 ASP A 145  HOH A 353                                          
-CRYST1   53.500   70.500   73.600  90.00  90.00  90.00 P 21 21 21    4          
-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      0.018692  0.000000  0.000000        0.00000                         
-SCALE2      0.000000  0.014184  0.000000        0.00000                         
-SCALE3      0.000000  0.000000  0.013587        0.00000                         
-ATOM      1  N   MET A   1     -14.259  32.186  -3.871  1.00 52.13           N  
-ATOM      2  CA  MET A   1     -13.528  30.893  -3.696  1.00 52.86           C  
-ATOM      3  C   MET A   1     -13.109  30.319  -5.039  1.00 52.49           C  
-ATOM      4  O   MET A   1     -12.211  29.492  -5.150  1.00 52.94           O  
-ATOM      5  CB  MET A   1     -14.367  29.880  -2.929  1.00 53.54           C  
-ATOM      6  CG  MET A   1     -13.606  29.144  -1.846  1.00 54.65           C  
-ATOM      7  SD  MET A   1     -12.194  30.046  -1.171  1.00 55.55           S  
-ATOM      8  CE  MET A   1     -10.861  29.321  -2.125  1.00 55.87           C  
-ATOM      9  N   GLU A   2     -13.712  30.847  -6.107  1.00 51.82           N  
-ATOM     10  CA  GLU A   2     -13.344  30.453  -7.466  1.00 50.80           C  
-ATOM     11  C   GLU A   2     -12.229  31.389  -7.938  1.00 48.92           C  
-ATOM     12  O   GLU A   2     -11.670  31.338  -9.024  1.00 48.68           O  
-ATOM     13  CB  GLU A   2     -14.547  30.473  -8.394  1.00 52.66           C  
-ATOM     14  CG  GLU A   2     -15.071  31.840  -8.769  1.00 53.63           C  
-ATOM     15  CD  GLU A   2     -15.913  32.508  -7.706  1.00 53.51           C  
-ATOM     16  OE1 GLU A   2     -16.529  31.837  -6.853  1.00 55.41           O  
-ATOM     17  OE2 GLU A   2     -15.952  33.763  -7.747  1.00 55.35           O  
-ATOM     18  N   ASN A   3     -11.875  32.313  -7.058  1.00 46.93           N  
-ATOM     19  CA  ASN A   3     -10.825  33.284  -7.181  1.00 45.06           C  
-ATOM     20  C   ASN A   3      -9.476  32.708  -6.759  1.00 42.90           C  
-ATOM     21  O   ASN A   3      -8.447  33.332  -7.016  1.00 43.92           O  
-ATOM     22  CB  ASN A   3     -11.124  34.477  -6.258  1.00 44.61           C  
-ATOM     23  CG  ASN A   3     -12.376  35.229  -6.651  1.00 43.22           C  
-ATOM     24  OD1 ASN A   3     -12.346  35.983  -7.618  1.00 42.92           O  
-ATOM     25  ND2 ASN A   3     -13.474  35.033  -5.918  1.00 44.18           N  
-ATOM     26  N   PHE A   4      -9.466  31.582  -6.052  1.00 41.15           N  
-ATOM     27  CA  PHE A   4      -8.213  31.017  -5.570  1.00 39.42           C  
-ATOM     28  C   PHE A   4      -7.909  29.669  -6.207  1.00 40.03           C  
-ATOM     29  O   PHE A   4      -8.791  28.853  -6.449  1.00 39.83           O  
-ATOM     30  CB  PHE A   4      -8.200  30.873  -4.044  1.00 36.80           C  
-ATOM     31  CG  PHE A   4      -8.317  32.184  -3.314  1.00 35.20           C  
-ATOM     32  CD1 PHE A   4      -7.191  32.916  -2.987  1.00 33.98           C  
-ATOM     33  CD2 PHE A   4      -9.564  32.680  -2.971  1.00 34.08           C  
-ATOM     34  CE1 PHE A   4      -7.306  34.126  -2.330  1.00 33.53           C  
-ATOM     35  CE2 PHE A   4      -9.680  33.880  -2.307  1.00 34.41           C  
-ATOM     36  CZ  PHE A   4      -8.550  34.608  -1.979  1.00 34.27           C  
-ATOM     37  N   GLN A   5      -6.627  29.463  -6.460  1.00 42.20           N  
-ATOM     38  CA  GLN A   5      -6.120  28.219  -7.018  1.00 44.97           C  
-ATOM     39  C   GLN A   5      -5.241  27.537  -5.969  1.00 42.96           C  
-ATOM     40  O   GLN A   5      -4.192  28.070  -5.615  1.00 40.98           O  
-ATOM     41  CB  GLN A   5      -5.319  28.515  -8.277  1.00 50.88           C  
-ATOM     42  CG  GLN A   5      -4.834  27.301  -9.047  1.00 58.09           C  
-ATOM     43  CD  GLN A   5      -4.106  27.728 -10.312  1.00 61.15           C  
-ATOM     44  OE1 GLN A   5      -2.883  27.614 -10.396  1.00 64.69           O  
-ATOM     45  NE2 GLN A   5      -4.842  28.229 -11.298  1.00 63.72           N  
-ATOM     46  N   LYS A   6      -5.685  26.402  -5.456  1.00 42.26           N  
-ATOM     47  CA  LYS A   6      -4.937  25.668  -4.443  1.00 42.73           C  
-ATOM     48  C   LYS A   6      -3.641  25.109  -5.026  1.00 39.49           C  
-ATOM     49  O   LYS A   6      -3.696  24.315  -5.964  1.00 39.15           O  
-ATOM     50  CB  LYS A   6      -5.783  24.540  -3.855  1.00 47.01           C  
-ATOM     51  CG  LYS A   6      -6.696  24.992  -2.724  1.00 51.54           C  
-ATOM     52  CD  LYS A   6      -7.415  23.813  -2.083  1.00 55.91           C  
-ATOM     53  CE  LYS A   6      -8.909  23.868  -2.372  1.00 58.17           C  
-ATOM     54  NZ  LYS A   6      -9.287  23.011  -3.534  1.00 59.17           N  
-ATOM     55  N   VAL A   7      -2.510  25.552  -4.499  1.00 35.88           N  
-ATOM     56  CA  VAL A   7      -1.206  25.125  -4.984  1.00 33.82           C  
-ATOM     57  C   VAL A   7      -0.758  23.844  -4.294  1.00 33.65           C  
-ATOM     58  O   VAL A   7      -0.248  22.943  -4.963  1.00 33.52           O  
-ATOM     59  CB  VAL A   7      -0.136  26.217  -4.785  1.00 32.49           C  
-ATOM     60  CG1 VAL A   7       1.253  25.690  -5.130  1.00 31.87           C  
-ATOM     61  CG2 VAL A   7      -0.468  27.417  -5.666  1.00 32.51           C  
-ATOM     62  N   GLU A   8      -0.909  23.789  -2.976  1.00 34.07           N  
-ATOM     63  CA  GLU A   8      -0.551  22.589  -2.233  1.00 34.76           C  
-ATOM     64  C   GLU A   8      -1.014  22.632  -0.781  1.00 31.62           C  
-ATOM     65  O   GLU A   8      -1.115  23.702  -0.187  1.00 29.69           O  
-ATOM     66  CB  GLU A   8       0.949  22.319  -2.267  1.00 39.38           C  
-ATOM     67  CG  GLU A   8       1.820  23.395  -1.644  1.00 45.60           C  
-ATOM     68  CD  GLU A   8       3.235  22.891  -1.426  1.00 47.76           C  
-ATOM     69  OE1 GLU A   8       3.353  21.767  -0.888  1.00 50.31           O  
-ATOM     70  OE2 GLU A   8       4.197  23.594  -1.785  1.00 49.52           O  
-ATOM     71  N   LYS A   9      -1.269  21.443  -0.249  1.00 29.14           N  
-ATOM     72  CA  LYS A   9      -1.636  21.296   1.153  1.00 28.99           C  
-ATOM     73  C   LYS A   9      -0.397  21.479   2.031  1.00 27.23           C  
-ATOM     74  O   LYS A   9       0.559  20.699   1.917  1.00 27.05           O  
-ATOM     75  CB  LYS A   9      -2.237  19.917   1.429  1.00 29.66           C  
-ATOM     76  CG  LYS A   9      -2.978  19.876   2.748  1.00 31.55           C  
-ATOM     77  CD  LYS A   9      -3.168  18.471   3.294  1.00 34.08           C  
-ATOM     78  CE  LYS A   9      -3.978  17.608   2.354  1.00 35.12           C  
-ATOM     79  NZ  LYS A   9      -5.445  17.679   2.581  1.00 36.41           N  
-ATOM     80  N   ILE A  10      -0.409  22.493   2.894  1.00 25.65           N  
-ATOM     81  CA  ILE A  10       0.783  22.745   3.696  1.00 24.71           C  
-ATOM     82  C   ILE A  10       0.587  22.399   5.164  1.00 25.17           C  
-ATOM     83  O   ILE A  10       1.589  22.352   5.884  1.00 24.16           O  
-ATOM     84  CB  ILE A  10       1.300  24.195   3.577  1.00 23.87           C  
-ATOM     85  CG1 ILE A  10       0.255  25.188   4.053  1.00 22.01           C  
-ATOM     86  CG2 ILE A  10       1.782  24.437   2.155  1.00 24.05           C  
-ATOM     87  CD1 ILE A  10       0.559  26.654   3.873  1.00 21.76           C  
-ATOM     88  N   GLY A  11      -0.641  22.114   5.588  1.00 26.86           N  
-ATOM     89  CA  GLY A  11      -0.830  21.757   6.994  1.00 29.93           C  
-ATOM     90  C   GLY A  11      -2.258  21.423   7.369  1.00 33.03           C  
-ATOM     91  O   GLY A  11      -3.231  21.728   6.684  1.00 30.46           O  
-ATOM     92  N   GLU A  12      -2.381  20.746   8.506  1.00 38.23           N  
-ATOM     93  CA  GLU A  12      -3.686  20.374   9.042  1.00 44.39           C  
-ATOM     94  C   GLU A  12      -3.811  21.095  10.386  1.00 42.67           C  
-ATOM     95  O   GLU A  12      -3.172  20.798  11.388  1.00 40.77           O  
-ATOM     96  CB  GLU A  12      -3.890  18.879   9.211  1.00 52.91           C  
-ATOM     97  CG  GLU A  12      -3.747  18.091   7.913  1.00 62.47           C  
-ATOM     98  CD  GLU A  12      -2.941  16.823   8.122  1.00 66.21           C  
-ATOM     99  OE1 GLU A  12      -3.317  16.043   9.022  1.00 69.76           O  
-ATOM    100  OE2 GLU A  12      -1.947  16.627   7.399  1.00 70.26           O  
-ATOM    101  N   GLY A  13      -4.595  22.167  10.319  1.00 41.78           N  
-ATOM    102  CA  GLY A  13      -4.796  23.004  11.483  1.00 41.87           C  
-ATOM    103  C   GLY A  13      -5.808  22.380  12.426  1.00 42.48           C  
-ATOM    104  O   GLY A  13      -6.539  21.419  12.189  1.00 42.76           O  
-ATOM    105  N   THR A  14      -5.916  23.039  13.571  1.00 43.68           N  
-ATOM    106  CA  THR A  14      -6.883  22.659  14.597  1.00 44.46           C  
-ATOM    107  C   THR A  14      -8.303  22.652  14.049  1.00 44.07           C  
-ATOM    108  O   THR A  14      -9.101  21.766  14.382  1.00 44.38           O  
-ATOM    109  CB  THR A  14      -6.732  23.643  15.775  1.00 45.33           C  
-ATOM    110  OG1 THR A  14      -5.335  23.879  16.040  1.00 45.57           O  
-ATOM    111  CG2 THR A  14      -7.424  23.110  17.017  1.00 45.73           C  
-ATOM    112  N   TYR A  15      -8.669  23.579  13.166  1.00 42.62           N  
-ATOM    113  CA  TYR A  15      -9.966  23.701  12.558  1.00 41.38           C  
-ATOM    114  C   TYR A  15     -10.228  23.240  11.135  1.00 38.27           C  
-ATOM    115  O   TYR A  15     -11.405  22.970  10.832  1.00 39.06           O  
-ATOM    116  CB  TYR A  15     -10.330  25.218  12.498  1.00 44.18           C  
-ATOM    117  CG  TYR A  15     -10.457  25.630  13.952  1.00 46.03           C  
-ATOM    118  CD1 TYR A  15     -11.638  25.379  14.626  1.00 47.40           C  
-ATOM    119  CD2 TYR A  15      -9.382  26.178  14.625  1.00 47.44           C  
-ATOM    120  CE1 TYR A  15     -11.760  25.702  15.963  1.00 48.52           C  
-ATOM    121  CE2 TYR A  15      -9.493  26.504  15.964  1.00 48.35           C  
-ATOM    122  CZ  TYR A  15     -10.685  26.269  16.612  1.00 48.70           C  
-ATOM    123  OH  TYR A  15     -10.799  26.606  17.943  1.00 50.08           O  
-ATOM    124  N   GLY A  16      -9.216  23.267  10.290  1.00 33.39           N  
-ATOM    125  CA  GLY A  16      -9.430  22.856   8.902  1.00 28.08           C  
-ATOM    126  C   GLY A  16      -8.059  22.717   8.252  1.00 24.73           C  
-ATOM    127  O   GLY A  16      -7.058  23.039   8.902  1.00 24.42           O  
-ATOM    128  N   VAL A  17      -8.071  22.252   7.015  1.00 21.73           N  
-ATOM    129  CA  VAL A  17      -6.811  22.091   6.305  1.00 19.69           C  
-ATOM    130  C   VAL A  17      -6.319  23.462   5.863  1.00 18.10           C  
-ATOM    131  O   VAL A  17      -7.124  24.385   5.687  1.00 16.42           O  
-ATOM    132  CB  VAL A  17      -6.991  21.165   5.092  1.00 20.69           C  
-ATOM    133  CG1 VAL A  17      -5.665  20.725   4.499  1.00 20.64           C  
-ATOM    134  CG2 VAL A  17      -7.826  19.978   5.569  1.00 21.32           C  
-ATOM    135  N   VAL A  18      -5.009  23.573   5.731  1.00 16.03           N  
-ATOM    136  CA  VAL A  18      -4.396  24.808   5.275  1.00 16.22           C  
-ATOM    137  C   VAL A  18      -3.608  24.527   4.006  1.00 16.80           C  
-ATOM    138  O   VAL A  18      -2.804  23.599   3.968  1.00 18.67           O  
-ATOM    139  CB  VAL A  18      -3.495  25.480   6.334  1.00 15.66           C  
-ATOM    140  CG1 VAL A  18      -2.839  26.696   5.682  1.00 14.29           C  
-ATOM    141  CG2 VAL A  18      -4.294  25.886   7.560  1.00 12.36           C  
-ATOM    142  N   TYR A  19      -3.856  25.324   2.972  1.00 17.04           N  
-ATOM    143  CA  TYR A  19      -3.187  25.177   1.703  1.00 17.75           C  
-ATOM    144  C   TYR A  19      -2.433  26.447   1.308  1.00 17.68           C  
-ATOM    145  O   TYR A  19      -2.866  27.540   1.629  1.00 17.85           O  
-ATOM    146  CB  TYR A  19      -4.215  24.958   0.576  1.00 19.83           C  
-ATOM    147  CG  TYR A  19      -5.234  23.862   0.770  1.00 21.21           C  
-ATOM    148  CD1 TYR A  19      -5.001  22.570   0.349  1.00 21.58           C  
-ATOM    149  CD2 TYR A  19      -6.461  24.147   1.373  1.00 23.75           C  
-ATOM    150  CE1 TYR A  19      -5.938  21.569   0.525  1.00 23.42           C  
-ATOM    151  CE2 TYR A  19      -7.416  23.158   1.550  1.00 24.22           C  
-ATOM    152  CZ  TYR A  19      -7.140  21.872   1.119  1.00 24.47           C  
-ATOM    153  OH  TYR A  19      -8.110  20.916   1.313  1.00 26.01           O  
-ATOM    154  N   LYS A  20      -1.401  26.280   0.504  1.00 18.16           N  
-ATOM    155  CA  LYS A  20      -0.724  27.394  -0.151  1.00 18.99           C  
-ATOM    156  C   LYS A  20      -1.556  27.584  -1.428  1.00 19.88           C  
-ATOM    157  O   LYS A  20      -1.932  26.577  -2.063  1.00 16.76           O  
-ATOM    158  CB  LYS A  20       0.729  27.068  -0.470  1.00 20.15           C  
-ATOM    159  CG  LYS A  20       1.434  28.069  -1.366  1.00 21.74           C  
-ATOM    160  CD  LYS A  20       2.758  27.555  -1.908  1.00 22.76           C  
-ATOM    161  CE  LYS A  20       3.482  28.620  -2.714  1.00 22.85           C  
-ATOM    162  NZ  LYS A  20       4.811  28.210  -3.233  1.00 21.47           N  
-ATOM    163  N   ALA A  21      -1.924  28.818  -1.740  1.00 20.03           N  
-ATOM    164  CA  ALA A  21      -2.757  29.031  -2.916  1.00 23.17           C  
-ATOM    165  C   ALA A  21      -2.356  30.334  -3.606  1.00 25.19           C  
-ATOM    166  O   ALA A  21      -1.592  31.113  -3.035  1.00 23.64           O  
-ATOM    167  CB  ALA A  21      -4.236  29.045  -2.540  1.00 21.85           C  
-ATOM    168  N   ARG A  22      -2.860  30.529  -4.816  1.00 28.99           N  
-ATOM    169  CA  ARG A  22      -2.576  31.756  -5.547  1.00 34.23           C  
-ATOM    170  C   ARG A  22      -3.908  32.423  -5.904  1.00 34.88           C  
-ATOM    171  O   ARG A  22      -4.823  31.787  -6.410  1.00 33.71           O  
-ATOM    172  CB  ARG A  22      -1.734  31.582  -6.804  1.00 39.68           C  
-ATOM    173  CG  ARG A  22      -1.573  32.870  -7.590  1.00 46.22           C  
-ATOM    174  CD  ARG A  22      -0.482  32.814  -8.633  1.00 52.56           C  
-ATOM    175  NE  ARG A  22       0.834  32.953  -8.057  1.00 58.45           N  
-ATOM    176  CZ  ARG A  22       1.735  33.906  -8.174  1.00 60.50           C  
-ATOM    177  NH1 ARG A  22       1.586  35.000  -8.895  1.00 62.43           N  
-ATOM    178  NH2 ARG A  22       2.848  33.694  -7.483  1.00 63.74           N  
-ATOM    179  N   ASN A  23      -3.990  33.692  -5.541  1.00 36.83           N  
-ATOM    180  CA  ASN A  23      -5.173  34.508  -5.831  1.00 39.94           C  
-ATOM    181  C   ASN A  23      -5.184  34.680  -7.347  1.00 41.31           C  
-ATOM    182  O   ASN A  23      -4.301  35.307  -7.927  1.00 42.07           O  
-ATOM    183  CB  ASN A  23      -5.085  35.804  -5.037  1.00 40.10           C  
-ATOM    184  CG  ASN A  23      -6.334  36.659  -5.120  1.00 39.97           C  
-ATOM    185  OD1 ASN A  23      -6.857  36.842  -6.226  1.00 41.32           O  
-ATOM    186  ND2 ASN A  23      -6.798  37.203  -4.005  1.00 40.92           N  
-ATOM    187  N   LYS A  24      -6.127  34.049  -8.020  1.00 43.95           N  
-ATOM    188  CA  LYS A  24      -6.253  33.947  -9.446  1.00 46.21           C  
-ATOM    189  C   LYS A  24      -6.214  35.192 -10.305  1.00 47.67           C  
-ATOM    190  O   LYS A  24      -5.759  35.035 -11.453  1.00 48.09           O  
-ATOM    191  CB  LYS A  24      -7.553  33.210  -9.841  1.00 46.56           C  
-ATOM    192  CG  LYS A  24      -7.308  31.776 -10.287  1.00 46.87           C  
-ATOM    193  CD  LYS A  24      -8.596  31.180 -10.848  1.00 47.42           C  
-ATOM    194  CE  LYS A  24      -8.529  29.661 -10.875  1.00 47.94           C  
-ATOM    195  NZ  LYS A  24      -9.651  29.047 -10.104  1.00 47.76           N  
-ATOM    196  N   LEU A  25      -6.709  36.336  -9.858  1.00 49.60           N  
-ATOM    197  CA  LEU A  25      -6.684  37.495 -10.755  1.00 50.90           C  
-ATOM    198  C   LEU A  25      -5.681  38.545 -10.312  1.00 50.43           C  
-ATOM    199  O   LEU A  25      -5.127  39.273 -11.146  1.00 51.57           O  
-ATOM    200  CB  LEU A  25      -8.104  38.058 -10.874  1.00 52.60           C  
-ATOM    201  CG  LEU A  25      -9.030  37.306 -11.840  1.00 53.50           C  
-ATOM    202  CD1 LEU A  25     -10.383  37.043 -11.203  1.00 54.02           C  
-ATOM    203  CD2 LEU A  25      -9.195  38.089 -13.136  1.00 54.21           C  
-ATOM    204  N   THR A  26      -5.416  38.624  -9.015  1.00 49.06           N  
-ATOM    205  CA  THR A  26      -4.506  39.599  -8.450  1.00 46.68           C  
-ATOM    206  C   THR A  26      -3.084  39.083  -8.298  1.00 44.27           C  
-ATOM    207  O   THR A  26      -2.154  39.864  -8.080  1.00 44.79           O  
-ATOM    208  CB  THR A  26      -4.974  40.048  -7.045  1.00 47.40           C  
-ATOM    209  OG1 THR A  26      -4.839  38.901  -6.199  1.00 47.70           O  
-ATOM    210  CG2 THR A  26      -6.405  40.546  -7.097  1.00 47.61           C  
-ATOM    211  N   GLY A  27      -2.874  37.777  -8.361  1.00 41.19           N  
-ATOM    212  CA  GLY A  27      -1.583  37.156  -8.292  1.00 37.27           C  
-ATOM    213  C   GLY A  27      -0.938  36.800  -6.972  1.00 33.93           C  
-ATOM    214  O   GLY A  27       0.053  36.055  -6.999  1.00 32.14           O  
-ATOM    215  N   GLU A  28      -1.386  37.302  -5.827  1.00 32.12           N  
-ATOM    216  CA  GLU A  28      -0.722  36.990  -4.559  1.00 30.34           C  
-ATOM    217  C   GLU A  28      -0.704  35.491  -4.251  1.00 26.96           C  
-ATOM    218  O   GLU A  28      -1.539  34.678  -4.652  1.00 25.34           O  
-ATOM    219  CB  GLU A  28      -1.308  37.769  -3.380  1.00 34.41           C  
-ATOM    220  CG  GLU A  28      -0.488  37.807  -2.097  1.00 37.62           C  
-ATOM    221  CD  GLU A  28       0.985  38.135  -2.250  1.00 38.46           C  
-ATOM    222  OE1 GLU A  28       1.785  37.238  -2.606  1.00 38.81           O  
-ATOM    223  OE2 GLU A  28       1.383  39.302  -2.014  1.00 40.72           O  
-ATOM    224  N   VAL A  29       0.349  35.098  -3.554  1.00 22.88           N  
-ATOM    225  CA  VAL A  29       0.514  33.740  -3.041  1.00 19.81           C  
-ATOM    226  C   VAL A  29       0.137  33.882  -1.562  1.00 18.78           C  
-ATOM    227  O   VAL A  29       0.598  34.833  -0.915  1.00 16.93           O  
-ATOM    228  CB  VAL A  29       1.919  33.191  -3.232  1.00 19.80           C  
-ATOM    229  CG1 VAL A  29       2.160  31.975  -2.341  1.00 20.47           C  
-ATOM    230  CG2 VAL A  29       2.155  32.782  -4.689  1.00 19.49           C  
-ATOM    231  N   VAL A  30      -0.818  33.089  -1.111  1.00 17.36           N  
-ATOM    232  CA  VAL A  30      -1.368  33.144   0.226  1.00 14.15           C  
-ATOM    233  C   VAL A  30      -1.458  31.747   0.863  1.00 14.80           C  
-ATOM    234  O   VAL A  30      -1.206  30.699   0.247  1.00 10.58           O  
-ATOM    235  CB  VAL A  30      -2.809  33.726   0.172  1.00 15.58           C  
-ATOM    236  CG1 VAL A  30      -2.876  35.112  -0.455  1.00 15.02           C  
-ATOM    237  CG2 VAL A  30      -3.736  32.797  -0.612  1.00 14.35           C  
-ATOM    238  N   ALA A  31      -1.849  31.737   2.134  1.00 13.39           N  
-ATOM    239  CA  ALA A  31      -2.111  30.536   2.903  1.00 13.97           C  
-ATOM    240  C   ALA A  31      -3.631  30.488   3.099  1.00 15.29           C  
-ATOM    241  O   ALA A  31      -4.212  31.405   3.694  1.00 16.82           O  
-ATOM    242  CB  ALA A  31      -1.403  30.583   4.255  1.00 12.05           C  
-ATOM    243  N   LEU A  32      -4.279  29.457   2.571  1.00 16.60           N  
-ATOM    244  CA  LEU A  32      -5.744  29.412   2.637  1.00 17.32           C  
-ATOM    245  C   LEU A  32      -6.272  28.366   3.594  1.00 16.88           C  
-ATOM    246  O   LEU A  32      -5.985  27.180   3.462  1.00 16.40           O  
-ATOM    247  CB  LEU A  32      -6.253  29.169   1.215  1.00 18.88           C  
-ATOM    248  CG  LEU A  32      -7.771  29.070   1.019  1.00 19.89           C  
-ATOM    249  CD1 LEU A  32      -8.427  30.409   1.317  1.00 19.84           C  
-ATOM    250  CD2 LEU A  32      -8.009  28.631  -0.424  1.00 19.84           C  
-ATOM    251  N   LYS A  33      -7.060  28.799   4.571  1.00 19.41           N  
-ATOM    252  CA  LYS A  33      -7.600  27.841   5.556  1.00 21.82           C  
-ATOM    253  C   LYS A  33      -9.105  27.683   5.393  1.00 22.20           C  
-ATOM    254  O   LYS A  33      -9.853  28.669   5.386  1.00 21.48           O  
-ATOM    255  CB  LYS A  33      -7.252  28.298   6.976  1.00 22.44           C  
-ATOM    256  CG  LYS A  33      -7.763  27.374   8.076  1.00 24.60           C  
-ATOM    257  CD  LYS A  33      -7.433  27.939   9.453  1.00 26.96           C  
-ATOM    258  CE  LYS A  33      -7.157  26.857  10.477  1.00 29.34           C  
-ATOM    259  NZ  LYS A  33      -7.854  27.162  11.768  1.00 31.08           N  
-ATOM    260  N   LYS A  34      -9.548  26.448   5.292  1.00 24.47           N  
-ATOM    261  CA  LYS A  34     -10.968  26.123   5.146  1.00 29.39           C  
-ATOM    262  C   LYS A  34     -11.462  25.486   6.449  1.00 28.40           C  
-ATOM    263  O   LYS A  34     -11.022  24.407   6.844  1.00 26.86           O  
-ATOM    264  CB  LYS A  34     -11.168  25.193   3.960  1.00 35.37           C  
-ATOM    265  CG  LYS A  34     -12.600  24.782   3.655  1.00 42.02           C  
-ATOM    266  CD  LYS A  34     -12.590  23.605   2.682  1.00 47.40           C  
-ATOM    267  CE  LYS A  34     -13.942  22.922   2.597  1.00 51.10           C  
-ATOM    268  NZ  LYS A  34     -14.269  22.162   3.839  1.00 52.83           N  
-ATOM    269  N   ILE A  35     -12.301  26.210   7.166  1.00 28.37           N  
-ATOM    270  CA  ILE A  35     -12.833  25.809   8.451  1.00 29.27           C  
-ATOM    271  C   ILE A  35     -13.997  24.831   8.289  1.00 29.45           C  
-ATOM    272  O   ILE A  35     -15.007  25.269   7.705  1.00 29.78           O  
-ATOM    273  CB  ILE A  35     -13.312  27.039   9.256  1.00 29.43           C  
-ATOM    274  CG1 ILE A  35     -12.187  28.056   9.415  1.00 29.68           C  
-ATOM    275  CG2 ILE A  35     -13.868  26.611  10.605  1.00 29.37           C  
-ATOM    276  CD1 ILE A  35     -10.957  27.568  10.134  1.00 29.70           C  
-ATOM    277  N   VAL A  44     -22.419  28.426   9.223  1.00 59.53           N  
-ATOM    278  CA  VAL A  44     -21.435  28.864  10.207  1.00 59.72           C  
-ATOM    279  C   VAL A  44     -22.104  29.744  11.253  1.00 59.30           C  
-ATOM    280  O   VAL A  44     -22.811  30.695  10.911  1.00 59.22           O  
-ATOM    281  CB  VAL A  44     -20.276  29.628   9.546  1.00 59.99           C  
-ATOM    282  CG1 VAL A  44     -19.118  29.797  10.522  1.00 59.99           C  
-ATOM    283  CG2 VAL A  44     -19.800  28.929   8.281  1.00 59.55           C  
-ATOM    284  N   PRO A  45     -21.899  29.426  12.526  1.00 58.99           N  
-ATOM    285  CA  PRO A  45     -22.480  30.199  13.610  1.00 59.00           C  
-ATOM    286  C   PRO A  45     -22.191  31.684  13.463  1.00 58.31           C  
-ATOM    287  O   PRO A  45     -21.075  32.098  13.136  1.00 58.64           O  
-ATOM    288  CB  PRO A  45     -21.891  29.605  14.877  1.00 58.74           C  
-ATOM    289  CG  PRO A  45     -20.880  28.603  14.477  1.00 58.64           C  
-ATOM    290  CD  PRO A  45     -21.067  28.309  13.018  1.00 59.15           C  
-ATOM    291  N   SER A  46     -23.184  32.525  13.737  1.00 57.70           N  
-ATOM    292  CA  SER A  46     -23.043  33.972  13.649  1.00 57.31           C  
-ATOM    293  C   SER A  46     -21.990  34.509  14.609  1.00 55.50           C  
-ATOM    294  O   SER A  46     -21.251  35.443  14.300  1.00 55.57           O  
-ATOM    295  CB  SER A  46     -24.382  34.650  13.961  1.00 58.42           C  
-ATOM    296  OG  SER A  46     -25.033  33.935  15.005  1.00 58.45           O  
-ATOM    297  N   THR A  47     -21.927  33.909  15.794  1.00 54.63           N  
-ATOM    298  CA  THR A  47     -20.957  34.277  16.821  1.00 52.88           C  
-ATOM    299  C   THR A  47     -19.539  34.109  16.283  1.00 50.76           C  
-ATOM    300  O   THR A  47     -18.693  34.971  16.486  1.00 49.73           O  
-ATOM    301  CB  THR A  47     -21.164  33.424  18.089  1.00 52.91           C  
-ATOM    302  OG1 THR A  47     -22.250  33.986  18.853  1.00 53.41           O  
-ATOM    303  CG2 THR A  47     -19.940  33.399  18.993  1.00 53.07           C  
-ATOM    304  N   ALA A  48     -19.295  32.993  15.600  1.00 49.07           N  
-ATOM    305  CA  ALA A  48     -17.990  32.714  15.013  1.00 47.76           C  
-ATOM    306  C   ALA A  48     -17.653  33.764  13.960  1.00 46.17           C  
-ATOM    307  O   ALA A  48     -16.547  34.287  13.917  1.00 45.49           O  
-ATOM    308  CB  ALA A  48     -17.986  31.323  14.395  1.00 48.27           C  
-ATOM    309  N   ILE A  49     -18.640  34.096  13.134  1.00 44.85           N  
-ATOM    310  CA  ILE A  49     -18.500  35.103  12.094  1.00 43.89           C  
-ATOM    311  C   ILE A  49     -18.110  36.448  12.693  1.00 43.76           C  
-ATOM    312  O   ILE A  49     -17.197  37.131  12.225  1.00 42.79           O  
-ATOM    313  CB  ILE A  49     -19.796  35.204  11.267  1.00 43.05           C  
-ATOM    314  CG1 ILE A  49     -19.938  33.988  10.349  1.00 42.75           C  
-ATOM    315  CG2 ILE A  49     -19.872  36.488  10.461  1.00 42.99           C  
-ATOM    316  CD1 ILE A  49     -18.808  33.803   9.357  1.00 42.46           C  
-ATOM    317  N   ARG A  50     -18.779  36.858  13.760  1.00 44.89           N  
-ATOM    318  CA  ARG A  50     -18.478  38.121  14.422  1.00 47.54           C  
-ATOM    319  C   ARG A  50     -17.104  38.088  15.086  1.00 47.72           C  
-ATOM    320  O   ARG A  50     -16.344  39.050  14.990  1.00 47.62           O  
-ATOM    321  CB  ARG A  50     -19.553  38.487  15.446  1.00 49.37           C  
-ATOM    322  CG  ARG A  50     -20.731  39.254  14.861  1.00 50.56           C  
-ATOM    323  CD  ARG A  50     -21.995  39.085  15.676  1.00 53.98           C  
-ATOM    324  NE  ARG A  50     -23.195  38.915  14.868  1.00 55.62           N  
-ATOM    325  CZ  ARG A  50     -24.203  38.098  15.163  1.00 55.44           C  
-ATOM    326  NH1 ARG A  50     -24.182  37.340  16.253  1.00 57.51           N  
-ATOM    327  NH2 ARG A  50     -25.248  38.038  14.346  1.00 58.22           N  
-ATOM    328  N   GLU A  51     -16.768  36.977  15.725  1.00 50.28           N  
-ATOM    329  CA  GLU A  51     -15.486  36.822  16.386  1.00 53.14           C  
-ATOM    330  C   GLU A  51     -14.311  36.897  15.419  1.00 49.56           C  
-ATOM    331  O   GLU A  51     -13.339  37.614  15.655  1.00 47.83           O  
-ATOM    332  CB  GLU A  51     -15.416  35.489  17.139  1.00 60.27           C  
-ATOM    333  CG  GLU A  51     -15.655  35.613  18.632  1.00 69.44           C  
-ATOM    334  CD  GLU A  51     -14.663  36.503  19.350  1.00 73.52           C  
-ATOM    335  OE1 GLU A  51     -13.538  36.705  18.847  1.00 76.68           O  
-ATOM    336  OE2 GLU A  51     -15.009  37.014  20.436  1.00 75.74           O  
-ATOM    337  N   ILE A  52     -14.416  36.145  14.325  1.00 46.36           N  
-ATOM    338  CA  ILE A  52     -13.384  36.122  13.294  1.00 43.41           C  
-ATOM    339  C   ILE A  52     -13.234  37.494  12.655  1.00 41.82           C  
-ATOM    340  O   ILE A  52     -12.121  37.968  12.427  1.00 40.51           O  
-ATOM    341  CB  ILE A  52     -13.706  35.069  12.219  1.00 43.46           C  
-ATOM    342  CG1 ILE A  52     -13.709  33.669  12.841  1.00 43.66           C  
-ATOM    343  CG2 ILE A  52     -12.719  35.120  11.060  1.00 43.04           C  
-ATOM    344  CD1 ILE A  52     -12.408  33.247  13.484  1.00 43.52           C  
-ATOM    345  N   SER A  53     -14.356  38.160  12.398  1.00 40.86           N  
-ATOM    346  CA  SER A  53     -14.341  39.507  11.835  1.00 40.98           C  
-ATOM    347  C   SER A  53     -13.520  40.440  12.707  1.00 41.94           C  
-ATOM    348  O   SER A  53     -12.670  41.191  12.229  1.00 42.55           O  
-ATOM    349  CB  SER A  53     -15.774  40.019  11.668  1.00 39.90           C  
-ATOM    350  OG  SER A  53     -16.371  39.312  10.587  1.00 38.06           O  
-ATOM    351  N   LEU A  54     -13.670  40.332  14.022  1.00 43.30           N  
-ATOM    352  CA  LEU A  54     -12.925  41.085  15.010  1.00 44.70           C  
-ATOM    353  C   LEU A  54     -11.434  40.770  15.012  1.00 43.94           C  
-ATOM    354  O   LEU A  54     -10.621  41.555  15.508  1.00 44.04           O  
-ATOM    355  CB  LEU A  54     -13.482  40.795  16.407  1.00 46.23           C  
-ATOM    356  CG  LEU A  54     -13.772  41.973  17.327  1.00 47.66           C  
-ATOM    357  CD1 LEU A  54     -14.878  42.860  16.782  1.00 48.30           C  
-ATOM    358  CD2 LEU A  54     -14.129  41.491  18.728  1.00 48.59           C  
-ATOM    359  N   LEU A  55     -11.044  39.622  14.472  1.00 43.15           N  
-ATOM    360  CA  LEU A  55      -9.641  39.250  14.378  1.00 43.21           C  
-ATOM    361  C   LEU A  55      -8.965  39.936  13.199  1.00 42.87           C  
-ATOM    362  O   LEU A  55      -7.753  40.154  13.239  1.00 41.44           O  
-ATOM    363  CB  LEU A  55      -9.513  37.727  14.308  1.00 43.41           C  
-ATOM    364  CG  LEU A  55      -9.893  37.000  15.601  1.00 43.84           C  
-ATOM    365  CD1 LEU A  55      -9.909  35.496  15.420  1.00 43.31           C  
-ATOM    366  CD2 LEU A  55      -8.979  37.419  16.742  1.00 44.32           C  
-ATOM    367  N   LYS A  56      -9.740  40.355  12.199  1.00 43.91           N  
-ATOM    368  CA  LYS A  56      -9.211  41.049  11.040  1.00 45.79           C  
-ATOM    369  C   LYS A  56      -8.597  42.403  11.400  1.00 43.16           C  
-ATOM    370  O   LYS A  56      -7.710  42.866  10.685  1.00 42.64           O  
-ATOM    371  CB  LYS A  56     -10.267  41.288   9.958  1.00 51.16           C  
-ATOM    372  CG  LYS A  56     -11.140  40.120   9.559  1.00 56.53           C  
-ATOM    373  CD  LYS A  56     -11.958  40.438   8.316  1.00 61.32           C  
-ATOM    374  CE  LYS A  56     -13.253  41.158   8.641  1.00 64.34           C  
-ATOM    375  NZ  LYS A  56     -14.444  40.270   8.539  1.00 65.33           N  
-ATOM    376  N   GLU A  57      -9.058  43.035  12.472  1.00 41.23           N  
-ATOM    377  CA  GLU A  57      -8.553  44.327  12.900  1.00 40.25           C  
-ATOM    378  C   GLU A  57      -7.431  44.247  13.927  1.00 35.20           C  
-ATOM    379  O   GLU A  57      -6.873  45.265  14.345  1.00 33.48           O  
-ATOM    380  CB  GLU A  57      -9.685  45.194  13.464  1.00 46.17           C  
-ATOM    381  CG  GLU A  57     -10.819  45.434  12.474  1.00 53.55           C  
-ATOM    382  CD  GLU A  57     -12.004  46.130  13.115  1.00 56.46           C  
-ATOM    383  OE1 GLU A  57     -12.274  45.877  14.312  1.00 59.58           O  
-ATOM    384  OE2 GLU A  57     -12.659  46.931  12.415  1.00 59.52           O  
-ATOM    385  N   LEU A  58      -7.066  43.039  14.332  1.00 29.73           N  
-ATOM    386  CA  LEU A  58      -5.983  42.817  15.266  1.00 25.96           C  
-ATOM    387  C   LEU A  58      -4.682  42.599  14.498  1.00 22.38           C  
-ATOM    388  O   LEU A  58      -4.200  41.477  14.382  1.00 19.67           O  
-ATOM    389  CB  LEU A  58      -6.292  41.594  16.149  1.00 26.95           C  
-ATOM    390  CG  LEU A  58      -5.348  41.437  17.343  1.00 27.51           C  
-ATOM    391  CD1 LEU A  58      -5.779  42.332  18.501  1.00 27.84           C  
-ATOM    392  CD2 LEU A  58      -5.278  39.976  17.773  1.00 27.61           C  
-ATOM    393  N   ASN A  59      -4.136  43.679  13.972  1.00 19.67           N  
-ATOM    394  CA  ASN A  59      -2.943  43.634  13.150  1.00 19.40           C  
-ATOM    395  C   ASN A  59      -1.700  44.061  13.927  1.00 17.38           C  
-ATOM    396  O   ASN A  59      -1.697  45.105  14.567  1.00 14.48           O  
-ATOM    397  CB  ASN A  59      -3.073  44.553  11.919  1.00 20.75           C  
-ATOM    398  CG  ASN A  59      -4.301  44.215  11.098  1.00 23.46           C  
-ATOM    399  OD1 ASN A  59      -5.199  45.043  10.933  1.00 25.24           O  
-ATOM    400  ND2 ASN A  59      -4.382  42.995  10.579  1.00 22.78           N  
-ATOM    401  N   HIS A  60      -0.657  43.252  13.769  1.00 15.86           N  
-ATOM    402  CA  HIS A  60       0.637  43.524  14.387  1.00 15.66           C  
-ATOM    403  C   HIS A  60       1.709  42.811  13.588  1.00 15.69           C  
-ATOM    404  O   HIS A  60       1.490  41.735  13.002  1.00 16.31           O  
-ATOM    405  CB  HIS A  60       0.593  43.055  15.857  1.00 14.57           C  
-ATOM    406  CG  HIS A  60       1.841  43.374  16.626  1.00 13.61           C  
-ATOM    407  ND1 HIS A  60       1.954  44.498  17.425  1.00 13.88           N  
-ATOM    408  CD2 HIS A  60       3.026  42.713  16.716  1.00 11.89           C  
-ATOM    409  CE1 HIS A  60       3.173  44.535  17.941  1.00 12.95           C  
-ATOM    410  NE2 HIS A  60       3.851  43.473  17.517  1.00 14.81           N  
-ATOM    411  N   PRO A  61       2.935  43.326  13.575  1.00 16.55           N  
-ATOM    412  CA  PRO A  61       4.049  42.700  12.879  1.00 16.88           C  
-ATOM    413  C   PRO A  61       4.344  41.271  13.298  1.00 17.57           C  
-ATOM    414  O   PRO A  61       4.895  40.457  12.539  1.00 17.29           O  
-ATOM    415  CB  PRO A  61       5.237  43.618  13.161  1.00 16.61           C  
-ATOM    416  CG  PRO A  61       4.808  44.507  14.272  1.00 17.95           C  
-ATOM    417  CD  PRO A  61       3.316  44.648  14.148  1.00 16.57           C  
-ATOM    418  N   ASN A  62       4.021  40.909  14.538  1.00 16.52           N  
-ATOM    419  CA  ASN A  62       4.270  39.581  15.084  1.00 15.78           C  
-ATOM    420  C   ASN A  62       3.018  38.738  15.249  1.00 13.85           C  
-ATOM    421  O   ASN A  62       2.943  37.837  16.067  1.00 13.25           O  
-ATOM    422  CB  ASN A  62       5.012  39.705  16.437  1.00 14.75           C  
-ATOM    423  CG  ASN A  62       6.363  40.359  16.192  1.00 15.25           C  
-ATOM    424  OD1 ASN A  62       6.635  41.458  16.683  1.00 17.18           O  
-ATOM    425  ND2 ASN A  62       7.235  39.714  15.426  1.00 14.86           N  
-ATOM    426  N   ILE A  63       2.015  39.002  14.425  1.00 13.09           N  
-ATOM    427  CA  ILE A  63       0.777  38.275  14.327  1.00 13.19           C  
-ATOM    428  C   ILE A  63       0.551  37.994  12.832  1.00 14.23           C  
-ATOM    429  O   ILE A  63       0.513  38.955  12.053  1.00 12.95           O  
-ATOM    430  CB  ILE A  63      -0.454  39.014  14.858  1.00 14.39           C  
-ATOM    431  CG1 ILE A  63      -0.344  39.392  16.329  1.00 13.91           C  
-ATOM    432  CG2 ILE A  63      -1.695  38.154  14.609  1.00 13.97           C  
-ATOM    433  CD1 ILE A  63      -1.591  40.030  16.902  1.00 15.60           C  
-ATOM    434  N   VAL A  64       0.423  36.735  12.449  1.00 14.10           N  
-ATOM    435  CA  VAL A  64       0.182  36.423  11.036  1.00 14.96           C  
-ATOM    436  C   VAL A  64      -0.988  37.240  10.494  1.00 14.77           C  
-ATOM    437  O   VAL A  64      -2.098  37.243  11.034  1.00 13.09           O  
-ATOM    438  CB  VAL A  64      -0.072  34.922  10.809  1.00 16.58           C  
-ATOM    439  CG1 VAL A  64      -0.114  34.585   9.320  1.00 17.93           C  
-ATOM    440  CG2 VAL A  64       1.066  34.131  11.450  1.00 18.50           C  
-ATOM    441  N   LYS A  65      -0.749  37.946   9.396  1.00 16.66           N  
-ATOM    442  CA  LYS A  65      -1.797  38.777   8.824  1.00 18.55           C  
-ATOM    443  C   LYS A  65      -2.985  37.980   8.290  1.00 17.27           C  
-ATOM    444  O   LYS A  65      -2.823  37.195   7.358  1.00 16.94           O  
-ATOM    445  CB  LYS A  65      -1.251  39.688   7.702  1.00 21.05           C  
-ATOM    446  CG  LYS A  65      -2.408  40.323   6.930  1.00 22.98           C  
-ATOM    447  CD  LYS A  65      -2.342  41.829   6.859  1.00 25.45           C  
-ATOM    448  CE  LYS A  65      -3.712  42.440   6.617  1.00 26.77           C  
-ATOM    449  NZ  LYS A  65      -4.001  43.596   7.496  1.00 25.99           N  
-ATOM    450  N   LEU A  66      -4.169  38.272   8.812  1.00 17.45           N  
-ATOM    451  CA  LEU A  66      -5.416  37.736   8.309  1.00 19.13           C  
-ATOM    452  C   LEU A  66      -5.882  38.693   7.188  1.00 19.72           C  
-ATOM    453  O   LEU A  66      -6.406  39.762   7.485  1.00 19.08           O  
-ATOM    454  CB  LEU A  66      -6.499  37.640   9.382  1.00 19.63           C  
-ATOM    455  CG  LEU A  66      -7.905  37.242   8.903  1.00 19.60           C  
-ATOM    456  CD1 LEU A  66      -7.906  35.914   8.146  1.00 20.47           C  
-ATOM    457  CD2 LEU A  66      -8.844  37.158  10.097  1.00 20.97           C  
-ATOM    458  N   LEU A  67      -5.611  38.333   5.944  1.00 19.99           N  
-ATOM    459  CA  LEU A  67      -5.926  39.180   4.808  1.00 22.42           C  
-ATOM    460  C   LEU A  67      -7.411  39.378   4.575  1.00 23.06           C  
-ATOM    461  O   LEU A  67      -7.890  40.509   4.440  1.00 23.04           O  
-ATOM    462  CB  LEU A  67      -5.262  38.686   3.509  1.00 22.13           C  
-ATOM    463  CG  LEU A  67      -3.746  38.511   3.589  1.00 23.99           C  
-ATOM    464  CD1 LEU A  67      -3.166  37.838   2.349  1.00 24.09           C  
-ATOM    465  CD2 LEU A  67      -3.063  39.857   3.782  1.00 25.19           C  
-ATOM    466  N   ASP A  68      -8.146  38.307   4.385  1.00 24.44           N  
-ATOM    467  CA  ASP A  68      -9.560  38.344   4.060  1.00 25.77           C  
-ATOM    468  C   ASP A  68     -10.261  37.173   4.746  1.00 24.68           C  
-ATOM    469  O   ASP A  68      -9.632  36.163   5.039  1.00 23.39           O  
-ATOM    470  CB  ASP A  68      -9.760  38.192   2.543  1.00 28.35           C  
-ATOM    471  CG  ASP A  68      -9.120  39.277   1.702  1.00 30.95           C  
-ATOM    472  OD1 ASP A  68      -9.545  40.446   1.828  1.00 30.97           O  
-ATOM    473  OD2 ASP A  68      -8.145  38.992   0.968  1.00 32.92           O  
-ATOM    474  N   VAL A  69     -11.546  37.319   4.981  1.00 24.93           N  
-ATOM    475  CA  VAL A  69     -12.405  36.308   5.555  1.00 25.68           C  
-ATOM    476  C   VAL A  69     -13.531  36.063   4.545  1.00 28.07           C  
-ATOM    477  O   VAL A  69     -14.358  36.953   4.359  1.00 26.87           O  
-ATOM    478  CB  VAL A  69     -12.990  36.716   6.907  1.00 25.59           C  
-ATOM    479  CG1 VAL A  69     -14.036  35.714   7.390  1.00 25.81           C  
-ATOM    480  CG2 VAL A  69     -11.921  36.885   7.976  1.00 24.99           C  
-ATOM    481  N   ILE A  70     -13.516  34.933   3.842  1.00 30.09           N  
-ATOM    482  CA  ILE A  70     -14.555  34.684   2.844  1.00 32.60           C  
-ATOM    483  C   ILE A  70     -15.641  33.760   3.385  1.00 34.29           C  
-ATOM    484  O   ILE A  70     -15.453  32.603   3.759  1.00 33.00           O  
-ATOM    485  CB  ILE A  70     -13.976  34.173   1.517  1.00 32.92           C  
-ATOM    486  CG1 ILE A  70     -13.067  35.243   0.900  1.00 33.60           C  
-ATOM    487  CG2 ILE A  70     -15.083  33.825   0.535  1.00 33.61           C  
-ATOM    488  CD1 ILE A  70     -12.020  34.721  -0.053  1.00 32.95           C  
-ATOM    489  N   HIS A  71     -16.853  34.307   3.450  1.00 36.78           N  
-ATOM    490  CA  HIS A  71     -18.007  33.565   3.950  1.00 39.91           C  
-ATOM    491  C   HIS A  71     -18.899  33.198   2.769  1.00 41.81           C  
-ATOM    492  O   HIS A  71     -19.898  33.852   2.485  1.00 41.55           O  
-ATOM    493  CB  HIS A  71     -18.754  34.392   4.994  1.00 39.76           C  
-ATOM    494  CG  HIS A  71     -19.917  33.701   5.630  1.00 39.75           C  
-ATOM    495  ND1 HIS A  71     -20.196  32.366   5.448  1.00 40.32           N  
-ATOM    496  CD2 HIS A  71     -20.876  34.172   6.467  1.00 40.27           C  
-ATOM    497  CE1 HIS A  71     -21.274  32.034   6.133  1.00 40.13           C  
-ATOM    498  NE2 HIS A  71     -21.711  33.116   6.756  1.00 40.16           N  
-ATOM    499  N   THR A  72     -18.497  32.156   2.047  1.00 45.40           N  
-ATOM    500  CA  THR A  72     -19.223  31.757   0.857  1.00 49.03           C  
-ATOM    501  C   THR A  72     -19.959  30.442   1.019  1.00 51.30           C  
-ATOM    502  O   THR A  72     -19.606  29.571   1.806  1.00 50.90           O  
-ATOM    503  CB  THR A  72     -18.317  31.587  -0.383  1.00 49.01           C  
-ATOM    504  OG1 THR A  72     -17.084  30.978   0.013  1.00 49.45           O  
-ATOM    505  CG2 THR A  72     -18.094  32.956  -0.998  1.00 50.12           C  
-ATOM    506  N   GLU A  73     -21.039  30.335   0.244  1.00 55.38           N  
-ATOM    507  CA  GLU A  73     -21.889  29.152   0.235  1.00 59.07           C  
-ATOM    508  C   GLU A  73     -22.016  28.499   1.602  1.00 56.40           C  
-ATOM    509  O   GLU A  73     -21.791  27.303   1.789  1.00 55.38           O  
-ATOM    510  CB  GLU A  73     -21.320  28.165  -0.793  1.00 66.40           C  
-ATOM    511  CG  GLU A  73     -20.931  28.828  -2.104  1.00 75.15           C  
-ATOM    512  CD  GLU A  73     -20.685  27.866  -3.242  1.00 78.36           C  
-ATOM    513  OE1 GLU A  73     -20.648  26.638  -3.020  1.00 81.49           O  
-ATOM    514  OE2 GLU A  73     -20.526  28.348  -4.388  1.00 82.19           O  
-ATOM    515  N   ASN A  74     -22.369  29.285   2.609  1.00 54.69           N  
-ATOM    516  CA  ASN A  74     -22.512  28.904   3.991  1.00 54.24           C  
-ATOM    517  C   ASN A  74     -21.348  28.144   4.609  1.00 52.08           C  
-ATOM    518  O   ASN A  74     -21.538  27.278   5.469  1.00 51.95           O  
-ATOM    519  CB  ASN A  74     -23.837  28.144   4.192  1.00 55.62           C  
-ATOM    520  CG  ASN A  74     -24.682  28.853   5.243  1.00 55.51           C  
-ATOM    521  OD1 ASN A  74     -25.295  29.885   4.979  1.00 56.97           O  
-ATOM    522  ND2 ASN A  74     -24.700  28.295   6.448  1.00 57.68           N  
-ATOM    523  N   LYS A  75     -20.120  28.491   4.250  1.00 51.46           N  
-ATOM    524  CA  LYS A  75     -18.896  27.928   4.801  1.00 50.40           C  
-ATOM    525  C   LYS A  75     -17.860  29.046   4.964  1.00 43.79           C  
-ATOM    526  O   LYS A  75     -18.012  30.120   4.383  1.00 42.55           O  
-ATOM    527  CB  LYS A  75     -18.337  26.757   4.011  1.00 57.58           C  
-ATOM    528  CG  LYS A  75     -18.629  26.687   2.524  1.00 65.14           C  
-ATOM    529  CD  LYS A  75     -19.126  25.308   2.116  1.00 71.45           C  
-ATOM    530  CE  LYS A  75     -18.445  24.793   0.862  1.00 74.92           C  
-ATOM    531  NZ  LYS A  75     -17.406  23.769   1.171  1.00 76.91           N  
-ATOM    532  N   LEU A  76     -16.817  28.820   5.750  1.00 38.12           N  
-ATOM    533  CA  LEU A  76     -15.806  29.820   6.056  1.00 32.26           C  
-ATOM    534  C   LEU A  76     -14.385  29.550   5.599  1.00 28.81           C  
-ATOM    535  O   LEU A  76     -13.802  28.494   5.841  1.00 29.14           O  
-ATOM    536  CB  LEU A  76     -15.772  30.020   7.583  1.00 31.42           C  
-ATOM    537  CG  LEU A  76     -15.298  31.367   8.119  1.00 30.87           C  
-ATOM    538  CD1 LEU A  76     -16.021  32.531   7.462  1.00 30.73           C  
-ATOM    539  CD2 LEU A  76     -15.473  31.419   9.628  1.00 30.79           C  
-ATOM    540  N   TYR A  77     -13.774  30.516   4.920  1.00 25.56           N  
-ATOM    541  CA  TYR A  77     -12.409  30.431   4.433  1.00 24.41           C  
-ATOM    542  C   TYR A  77     -11.575  31.605   4.945  1.00 22.53           C  
-ATOM    543  O   TYR A  77     -12.001  32.757   4.824  1.00 20.98           O  
-ATOM    544  CB  TYR A  77     -12.312  30.412   2.918  1.00 27.42           C  
-ATOM    545  CG  TYR A  77     -12.924  29.243   2.179  1.00 30.30           C  
-ATOM    546  CD1 TYR A  77     -14.273  29.233   1.851  1.00 31.66           C  
-ATOM    547  CD2 TYR A  77     -12.149  28.167   1.782  1.00 31.57           C  
-ATOM    548  CE1 TYR A  77     -14.826  28.171   1.157  1.00 34.02           C  
-ATOM    549  CE2 TYR A  77     -12.696  27.105   1.089  1.00 33.92           C  
-ATOM    550  CZ  TYR A  77     -14.037  27.109   0.781  1.00 33.87           C  
-ATOM    551  OH  TYR A  77     -14.601  26.068   0.087  1.00 36.31           O  
-ATOM    552  N   LEU A  78     -10.406  31.325   5.528  1.00 20.23           N  
-ATOM    553  CA  LEU A  78      -9.556  32.416   6.018  1.00 17.52           C  
-ATOM    554  C   LEU A  78      -8.333  32.536   5.113  1.00 16.78           C  
-ATOM    555  O   LEU A  78      -7.628  31.545   4.890  1.00 15.48           O  
-ATOM    556  CB  LEU A  78      -9.122  32.275   7.473  1.00 18.12           C  
-ATOM    557  CG  LEU A  78     -10.181  31.869   8.510  1.00 18.65           C  
-ATOM    558  CD1 LEU A  78      -9.545  31.720   9.892  1.00 18.16           C  
-ATOM    559  CD2 LEU A  78     -11.293  32.911   8.553  1.00 19.07           C  
-ATOM    560  N   VAL A  79      -8.085  33.759   4.636  1.00 14.49           N  
-ATOM    561  CA  VAL A  79      -6.961  33.995   3.738  1.00 14.06           C  
-ATOM    562  C   VAL A  79      -5.856  34.720   4.494  1.00 14.31           C  
-ATOM    563  O   VAL A  79      -6.047  35.867   4.906  1.00 12.56           O  
-ATOM    564  CB  VAL A  79      -7.357  34.827   2.491  1.00 13.63           C  
-ATOM    565  CG1 VAL A  79      -6.240  34.772   1.461  1.00 12.31           C  
-ATOM    566  CG2 VAL A  79      -8.664  34.332   1.878  1.00 12.77           C  
-ATOM    567  N   PHE A  80      -4.734  34.055   4.713  1.00 14.56           N  
-ATOM    568  CA  PHE A  80      -3.640  34.658   5.465  1.00 14.83           C  
-ATOM    569  C   PHE A  80      -2.442  34.960   4.572  1.00 15.97           C  
-ATOM    570  O   PHE A  80      -2.281  34.367   3.496  1.00 17.68           O  
-ATOM    571  CB  PHE A  80      -3.118  33.696   6.559  1.00 13.86           C  
-ATOM    572  CG  PHE A  80      -4.065  33.393   7.673  1.00 14.78           C  
-ATOM    573  CD1 PHE A  80      -4.151  34.245   8.765  1.00 15.42           C  
-ATOM    574  CD2 PHE A  80      -4.876  32.260   7.668  1.00 16.60           C  
-ATOM    575  CE1 PHE A  80      -5.016  33.980   9.803  1.00 14.62           C  
-ATOM    576  CE2 PHE A  80      -5.757  31.992   8.704  1.00 15.32           C  
-ATOM    577  CZ  PHE A  80      -5.823  32.867   9.769  1.00 15.09           C  
-ATOM    578  N   GLU A  81      -1.514  35.763   5.083  1.00 16.21           N  
-ATOM    579  CA  GLU A  81      -0.226  35.955   4.420  1.00 17.36           C  
-ATOM    580  C   GLU A  81       0.526  34.624   4.486  1.00 17.14           C  
-ATOM    581  O   GLU A  81       0.245  33.785   5.361  1.00 17.83           O  
-ATOM    582  CB  GLU A  81       0.587  37.082   5.072  1.00 18.62           C  
-ATOM    583  CG  GLU A  81       0.860  36.850   6.540  1.00 19.24           C  
-ATOM    584  CD  GLU A  81       1.973  37.707   7.115  1.00 20.09           C  
-ATOM    585  OE1 GLU A  81       2.962  37.996   6.419  1.00 22.28           O  
-ATOM    586  OE2 GLU A  81       1.874  38.145   8.276  1.00 18.23           O  
-ATOM    587  N   PHE A  82       1.431  34.364   3.563  1.00 16.14           N  
-ATOM    588  CA  PHE A  82       2.169  33.109   3.484  1.00 16.91           C  
-ATOM    589  C   PHE A  82       3.569  33.274   4.059  1.00 18.74           C  
-ATOM    590  O   PHE A  82       4.230  34.237   3.688  1.00 19.49           O  
-ATOM    591  CB  PHE A  82       2.257  32.667   2.025  1.00 15.88           C  
-ATOM    592  CG  PHE A  82       2.942  31.363   1.743  1.00 14.30           C  
-ATOM    593  CD1 PHE A  82       2.529  30.190   2.344  1.00 14.49           C  
-ATOM    594  CD2 PHE A  82       4.009  31.313   0.857  1.00 14.46           C  
-ATOM    595  CE1 PHE A  82       3.169  28.996   2.064  1.00 14.55           C  
-ATOM    596  CE2 PHE A  82       4.656  30.121   0.582  1.00 14.02           C  
-ATOM    597  CZ  PHE A  82       4.225  28.950   1.185  1.00 14.15           C  
-ATOM    598  N   LEU A  83       3.996  32.392   4.962  1.00 20.55           N  
-ATOM    599  CA  LEU A  83       5.344  32.505   5.521  1.00 22.31           C  
-ATOM    600  C   LEU A  83       6.227  31.328   5.125  1.00 22.66           C  
-ATOM    601  O   LEU A  83       5.822  30.530   4.291  1.00 23.34           O  
-ATOM    602  CB  LEU A  83       5.306  32.670   7.042  1.00 23.81           C  
-ATOM    603  CG  LEU A  83       5.140  34.130   7.517  1.00 24.72           C  
-ATOM    604  CD1 LEU A  83       3.675  34.392   7.816  1.00 24.52           C  
-ATOM    605  CD2 LEU A  83       5.977  34.384   8.767  1.00 26.11           C  
-ATOM    606  N   HIS A  84       7.419  31.196   5.707  1.00 21.21           N  
-ATOM    607  CA  HIS A  84       8.362  30.157   5.354  1.00 20.33           C  
-ATOM    608  C   HIS A  84       8.092  28.795   5.965  1.00 19.56           C  
-ATOM    609  O   HIS A  84       8.016  27.817   5.208  1.00 17.72           O  
-ATOM    610  CB  HIS A  84       9.804  30.591   5.681  1.00 21.98           C  
-ATOM    611  CG  HIS A  84      10.823  29.733   4.988  1.00 24.61           C  
-ATOM    612  ND1 HIS A  84      11.009  29.736   3.617  1.00 26.25           N  
-ATOM    613  CD2 HIS A  84      11.694  28.821   5.485  1.00 25.31           C  
-ATOM    614  CE1 HIS A  84      11.958  28.866   3.338  1.00 26.40           C  
-ATOM    615  NE2 HIS A  84      12.400  28.290   4.430  1.00 25.81           N  
-ATOM    616  N   GLN A  85       7.957  28.690   7.285  1.00 18.51           N  
-ATOM    617  CA  GLN A  85       7.701  27.400   7.934  1.00 19.10           C  
-ATOM    618  C   GLN A  85       7.374  27.629   9.411  1.00 18.06           C  
-ATOM    619  O   GLN A  85       7.475  28.774   9.864  1.00 16.47           O  
-ATOM    620  CB  GLN A  85       8.923  26.479   7.825  1.00 20.72           C  
-ATOM    621  CG  GLN A  85      10.150  27.038   8.527  1.00 25.26           C  
-ATOM    622  CD  GLN A  85      11.416  26.224   8.467  1.00 27.61           C  
-ATOM    623  OE1 GLN A  85      12.221  26.180   9.405  1.00 28.17           O  
-ATOM    624  NE2 GLN A  85      11.685  25.537   7.366  1.00 28.87           N  
-ATOM    625  N   ASP A  86       7.024  26.580  10.147  1.00 16.95           N  
-ATOM    626  CA  ASP A  86       6.737  26.781  11.576  1.00 18.58           C  
-ATOM    627  C   ASP A  86       8.006  26.646  12.411  1.00 17.20           C  
-ATOM    628  O   ASP A  86       9.062  26.192  11.953  1.00 16.04           O  
-ATOM    629  CB  ASP A  86       5.596  25.899  12.062  1.00 19.31           C  
-ATOM    630  CG  ASP A  86       5.862  24.411  12.063  1.00 21.17           C  
-ATOM    631  OD1 ASP A  86       6.977  23.980  12.384  1.00 23.14           O  
-ATOM    632  OD2 ASP A  86       4.963  23.603  11.741  1.00 22.00           O  
-ATOM    633  N   LEU A  87       7.906  27.062  13.675  1.00 17.81           N  
-ATOM    634  CA  LEU A  87       9.018  27.020  14.608  1.00 17.36           C  
-ATOM    635  C   LEU A  87       9.388  25.586  14.971  1.00 17.78           C  
-ATOM    636  O   LEU A  87      10.564  25.307  15.166  1.00 17.78           O  
-ATOM    637  CB  LEU A  87       8.701  27.805  15.896  1.00 18.59           C  
-ATOM    638  CG  LEU A  87       9.841  27.878  16.914  1.00 19.17           C  
-ATOM    639  CD1 LEU A  87      11.037  28.613  16.326  1.00 19.30           C  
-ATOM    640  CD2 LEU A  87       9.432  28.570  18.207  1.00 20.29           C  
-ATOM    641  N   LYS A  88       8.416  24.694  15.080  1.00 19.63           N  
-ATOM    642  CA  LYS A  88       8.682  23.290  15.377  1.00 21.60           C  
-ATOM    643  C   LYS A  88       9.635  22.702  14.337  1.00 20.93           C  
-ATOM    644  O   LYS A  88      10.606  22.030  14.698  1.00 20.27           O  
-ATOM    645  CB  LYS A  88       7.392  22.475  15.429  1.00 22.34           C  
-ATOM    646  CG  LYS A  88       7.588  20.987  15.643  1.00 25.22           C  
-ATOM    647  CD  LYS A  88       8.218  20.664  16.978  1.00 27.26           C  
-ATOM    648  CE  LYS A  88       8.198  19.168  17.255  1.00 29.38           C  
-ATOM    649  NZ  LYS A  88       9.024  18.805  18.447  1.00 29.99           N  
-ATOM    650  N   LYS A  89       9.368  22.962  13.052  1.00 20.44           N  
-ATOM    651  CA  LYS A  89      10.254  22.452  12.006  1.00 20.13           C  
-ATOM    652  C   LYS A  89      11.659  23.010  12.223  1.00 19.30           C  
-ATOM    653  O   LYS A  89      12.634  22.268  12.202  1.00 18.52           O  
-ATOM    654  CB  LYS A  89       9.732  22.782  10.610  1.00 21.55           C  
-ATOM    655  CG  LYS A  89      10.562  22.208   9.475  1.00 23.92           C  
-ATOM    656  CD  LYS A  89      10.104  22.666   8.109  1.00 25.88           C  
-ATOM    657  CE  LYS A  89      10.911  22.040   6.976  1.00 28.10           C  
-ATOM    658  NZ  LYS A  89       9.988  21.563   5.902  1.00 27.75           N  
-ATOM    659  N   PHE A  90      11.787  24.315  12.462  1.00 18.34           N  
-ATOM    660  CA  PHE A  90      13.085  24.928  12.701  1.00 19.59           C  
-ATOM    661  C   PHE A  90      13.797  24.344  13.919  1.00 19.92           C  
-ATOM    662  O   PHE A  90      14.969  23.990  13.831  1.00 20.38           O  
-ATOM    663  CB  PHE A  90      12.928  26.444  12.818  1.00 20.41           C  
-ATOM    664  CG  PHE A  90      14.237  27.183  12.879  1.00 21.49           C  
-ATOM    665  CD1 PHE A  90      15.024  27.295  11.752  1.00 21.39           C  
-ATOM    666  CD2 PHE A  90      14.668  27.771  14.051  1.00 21.70           C  
-ATOM    667  CE1 PHE A  90      16.225  27.970  11.788  1.00 22.60           C  
-ATOM    668  CE2 PHE A  90      15.877  28.449  14.094  1.00 22.45           C  
-ATOM    669  CZ  PHE A  90      16.654  28.560  12.961  1.00 22.55           C  
-ATOM    670  N   MET A  91      13.119  24.172  15.045  1.00 20.65           N  
-ATOM    671  CA  MET A  91      13.680  23.585  16.253  1.00 22.03           C  
-ATOM    672  C   MET A  91      14.149  22.152  15.999  1.00 23.82           C  
-ATOM    673  O   MET A  91      15.228  21.730  16.438  1.00 23.44           O  
-ATOM    674  CB  MET A  91      12.647  23.606  17.386  1.00 20.81           C  
-ATOM    675  CG  MET A  91      12.525  24.939  18.098  1.00 19.13           C  
-ATOM    676  SD  MET A  91      10.987  25.202  18.990  1.00 18.35           S  
-ATOM    677  CE  MET A  91      11.275  24.389  20.552  1.00 18.83           C  
-ATOM    678  N   ASP A  92      13.353  21.393  15.254  1.00 25.85           N  
-ATOM    679  CA  ASP A  92      13.726  20.044  14.848  1.00 28.64           C  
-ATOM    680  C   ASP A  92      14.988  20.082  13.991  1.00 30.05           C  
-ATOM    681  O   ASP A  92      15.922  19.337  14.287  1.00 31.10           O  
-ATOM    682  CB  ASP A  92      12.586  19.348  14.103  1.00 28.00           C  
-ATOM    683  CG  ASP A  92      11.518  18.816  15.034  1.00 27.70           C  
-ATOM    684  OD1 ASP A  92      11.690  18.842  16.268  1.00 27.96           O  
-ATOM    685  OD2 ASP A  92      10.444  18.364  14.590  1.00 28.29           O  
-ATOM    686  N   ALA A  93      15.054  20.985  13.015  1.00 31.99           N  
-ATOM    687  CA  ALA A  93      16.218  21.061  12.139  1.00 33.92           C  
-ATOM    688  C   ALA A  93      17.480  21.492  12.871  1.00 34.56           C  
-ATOM    689  O   ALA A  93      18.583  21.029  12.563  1.00 33.89           O  
-ATOM    690  CB  ALA A  93      15.938  21.984  10.952  1.00 33.04           C  
-ATOM    691  N   SER A  94      17.349  22.378  13.856  1.00 35.92           N  
-ATOM    692  CA  SER A  94      18.470  22.907  14.612  1.00 36.28           C  
-ATOM    693  C   SER A  94      18.849  22.067  15.821  1.00 36.94           C  
-ATOM    694  O   SER A  94      19.759  22.412  16.586  1.00 36.92           O  
-ATOM    695  CB  SER A  94      18.141  24.320  15.129  1.00 35.48           C  
-ATOM    696  OG  SER A  94      17.376  25.071  14.217  1.00 34.36           O  
-ATOM    697  N   ALA A  95      18.194  20.937  16.029  1.00 38.01           N  
-ATOM    698  CA  ALA A  95      18.374  20.092  17.192  1.00 39.22           C  
-ATOM    699  C   ALA A  95      19.774  19.585  17.502  1.00 40.06           C  
-ATOM    700  O   ALA A  95      20.037  19.319  18.691  1.00 39.04           O  
-ATOM    701  CB  ALA A  95      17.416  18.898  17.139  1.00 39.56           C  
-ATOM    702  N   LEU A  96      20.668  19.442  16.536  1.00 41.09           N  
-ATOM    703  CA  LEU A  96      22.014  18.957  16.814  1.00 42.40           C  
-ATOM    704  C   LEU A  96      22.974  20.021  17.323  1.00 41.74           C  
-ATOM    705  O   LEU A  96      23.882  19.675  18.081  1.00 41.72           O  
-ATOM    706  CB  LEU A  96      22.561  18.276  15.558  1.00 43.48           C  
-ATOM    707  CG  LEU A  96      22.699  16.754  15.586  1.00 44.00           C  
-ATOM    708  CD1 LEU A  96      21.529  16.060  16.273  1.00 44.14           C  
-ATOM    709  CD2 LEU A  96      22.866  16.222  14.163  1.00 45.11           C  
-ATOM    710  N   THR A  97      22.791  21.280  16.943  1.00 41.24           N  
-ATOM    711  CA  THR A  97      23.653  22.354  17.413  1.00 40.90           C  
-ATOM    712  C   THR A  97      22.905  23.349  18.289  1.00 37.96           C  
-ATOM    713  O   THR A  97      23.552  24.064  19.049  1.00 38.25           O  
-ATOM    714  CB  THR A  97      24.266  23.142  16.241  1.00 42.93           C  
-ATOM    715  OG1 THR A  97      24.534  22.213  15.178  1.00 44.98           O  
-ATOM    716  CG2 THR A  97      25.555  23.836  16.665  1.00 44.34           C  
-ATOM    717  N   GLY A  98      21.585  23.376  18.162  1.00 34.19           N  
-ATOM    718  CA  GLY A  98      20.775  24.310  18.942  1.00 30.40           C  
-ATOM    719  C   GLY A  98      20.717  25.688  18.292  1.00 27.02           C  
-ATOM    720  O   GLY A  98      21.665  26.091  17.611  1.00 25.91           O  
-ATOM    721  N   ILE A  99      19.620  26.401  18.507  1.00 23.92           N  
-ATOM    722  CA  ILE A  99      19.447  27.738  17.961  1.00 22.92           C  
-ATOM    723  C   ILE A  99      20.378  28.706  18.671  1.00 22.20           C  
-ATOM    724  O   ILE A  99      20.451  28.744  19.896  1.00 21.96           O  
-ATOM    725  CB  ILE A  99      17.985  28.218  18.080  1.00 22.59           C  
-ATOM    726  CG1 ILE A  99      17.074  27.300  17.262  1.00 23.22           C  
-ATOM    727  CG2 ILE A  99      17.839  29.652  17.574  1.00 23.39           C  
-ATOM    728  CD1 ILE A  99      15.586  27.556  17.420  1.00 23.52           C  
-ATOM    729  N   PRO A 100      21.118  29.508  17.917  1.00 21.86           N  
-ATOM    730  CA  PRO A 100      22.015  30.492  18.488  1.00 21.72           C  
-ATOM    731  C   PRO A 100      21.300  31.297  19.560  1.00 21.24           C  
-ATOM    732  O   PRO A 100      20.162  31.721  19.325  1.00 21.86           O  
-ATOM    733  CB  PRO A 100      22.439  31.350  17.291  1.00 21.48           C  
-ATOM    734  CG  PRO A 100      22.304  30.439  16.114  1.00 21.77           C  
-ATOM    735  CD  PRO A 100      21.111  29.554  16.431  1.00 22.45           C  
-ATOM    736  N   LEU A 101      21.979  31.659  20.651  1.00 20.26           N  
-ATOM    737  CA  LEU A 101      21.351  32.449  21.704  1.00 19.76           C  
-ATOM    738  C   LEU A 101      20.745  33.760  21.256  1.00 17.95           C  
-ATOM    739  O   LEU A 101      19.601  34.075  21.608  1.00 15.98           O  
-ATOM    740  CB  LEU A 101      22.258  32.681  22.921  1.00 21.77           C  
-ATOM    741  CG  LEU A 101      21.581  33.501  24.042  1.00 23.26           C  
-ATOM    742  CD1 LEU A 101      20.636  32.623  24.846  1.00 24.41           C  
-ATOM    743  CD2 LEU A 101      22.618  34.133  24.960  1.00 24.86           C  
-ATOM    744  N   PRO A 102      21.440  34.555  20.458  1.00 18.31           N  
-ATOM    745  CA  PRO A 102      20.914  35.821  19.957  1.00 18.08           C  
-ATOM    746  C   PRO A 102      19.634  35.676  19.152  1.00 16.41           C  
-ATOM    747  O   PRO A 102      18.828  36.600  19.118  1.00 16.48           O  
-ATOM    748  CB  PRO A 102      22.053  36.373  19.090  1.00 18.71           C  
-ATOM    749  CG  PRO A 102      23.284  35.728  19.647  1.00 18.54           C  
-ATOM    750  CD  PRO A 102      22.842  34.331  20.003  1.00 18.55           C  
-ATOM    751  N   LEU A 103      19.406  34.540  18.505  1.00 16.01           N  
-ATOM    752  CA  LEU A 103      18.192  34.292  17.725  1.00 16.02           C  
-ATOM    753  C   LEU A 103      17.053  33.862  18.648  1.00 14.62           C  
-ATOM    754  O   LEU A 103      15.903  34.257  18.442  1.00 14.13           O  
-ATOM    755  CB  LEU A 103      18.451  33.256  16.621  1.00 14.93           C  
-ATOM    756  CG  LEU A 103      17.304  32.961  15.654  1.00 15.27           C  
-ATOM    757  CD1 LEU A 103      16.812  34.222  14.955  1.00 14.60           C  
-ATOM    758  CD2 LEU A 103      17.726  31.930  14.599  1.00 14.18           C  
-ATOM    759  N   ILE A 104      17.379  33.096  19.692  1.00 12.77           N  
-ATOM    760  CA  ILE A 104      16.367  32.683  20.677  1.00 11.72           C  
-ATOM    761  C   ILE A 104      15.853  33.974  21.325  1.00 11.90           C  
-ATOM    762  O   ILE A 104      14.669  34.238  21.459  1.00 10.78           O  
-ATOM    763  CB  ILE A 104      16.971  31.775  21.752  1.00 12.20           C  
-ATOM    764  CG1 ILE A 104      17.452  30.453  21.133  1.00 13.11           C  
-ATOM    765  CG2 ILE A 104      16.014  31.515  22.921  1.00 12.58           C  
-ATOM    766  CD1 ILE A 104      18.286  29.596  22.073  1.00 11.17           C  
-ATOM    767  N   LYS A 105      16.793  34.826  21.708  1.00 12.15           N  
-ATOM    768  CA  LYS A 105      16.481  36.118  22.327  1.00 14.40           C  
-ATOM    769  C   LYS A 105      15.622  36.969  21.400  1.00 13.24           C  
-ATOM    770  O   LYS A 105      14.613  37.513  21.828  1.00 12.88           O  
-ATOM    771  CB  LYS A 105      17.769  36.837  22.715  1.00 15.83           C  
-ATOM    772  CG  LYS A 105      17.587  37.930  23.759  1.00 17.04           C  
-ATOM    773  CD  LYS A 105      18.940  38.480  24.214  1.00 17.70           C  
-ATOM    774  CE  LYS A 105      19.680  37.527  25.144  1.00 16.88           C  
-ATOM    775  NZ  LYS A 105      20.719  38.243  25.929  1.00 16.81           N  
-ATOM    776  N   SER A 106      16.011  37.075  20.120  1.00 12.86           N  
-ATOM    777  CA  SER A 106      15.231  37.816  19.155  1.00 12.93           C  
-ATOM    778  C   SER A 106      13.783  37.306  19.044  1.00 12.14           C  
-ATOM    779  O   SER A 106      12.839  38.090  19.028  1.00 10.77           O  
-ATOM    780  CB  SER A 106      15.845  37.679  17.745  1.00 12.64           C  
-ATOM    781  OG  SER A 106      14.979  38.388  16.859  1.00 13.85           O  
-ATOM    782  N   TYR A 107      13.621  35.992  18.887  1.00 10.84           N  
-ATOM    783  CA  TYR A 107      12.303  35.391  18.752  1.00 11.94           C  
-ATOM    784  C   TYR A 107      11.472  35.592  20.021  1.00 12.34           C  
-ATOM    785  O   TYR A 107      10.301  35.986  19.977  1.00 11.77           O  
-ATOM    786  CB  TYR A 107      12.432  33.890  18.436  1.00 12.00           C  
-ATOM    787  CG  TYR A 107      12.785  33.540  17.000  1.00 14.32           C  
-ATOM    788  CD1 TYR A 107      12.652  34.444  15.959  1.00 13.78           C  
-ATOM    789  CD2 TYR A 107      13.244  32.260  16.676  1.00 14.68           C  
-ATOM    790  CE1 TYR A 107      12.957  34.108  14.654  1.00 15.13           C  
-ATOM    791  CE2 TYR A 107      13.563  31.919  15.371  1.00 15.38           C  
-ATOM    792  CZ  TYR A 107      13.424  32.854  14.363  1.00 15.63           C  
-ATOM    793  OH  TYR A 107      13.741  32.513  13.057  1.00 17.03           O  
-ATOM    794  N   LEU A 108      12.089  35.357  21.194  1.00 12.31           N  
-ATOM    795  CA  LEU A 108      11.343  35.566  22.446  1.00 13.25           C  
-ATOM    796  C   LEU A 108      10.805  36.988  22.561  1.00 11.41           C  
-ATOM    797  O   LEU A 108       9.661  37.260  22.907  1.00 11.00           O  
-ATOM    798  CB  LEU A 108      12.211  35.226  23.663  1.00 12.53           C  
-ATOM    799  CG  LEU A 108      11.536  35.414  25.032  1.00 13.76           C  
-ATOM    800  CD1 LEU A 108      10.344  34.477  25.226  1.00 13.98           C  
-ATOM    801  CD2 LEU A 108      12.543  35.173  26.149  1.00 14.67           C  
-ATOM    802  N   PHE A 109      11.648  37.961  22.271  1.00 10.50           N  
-ATOM    803  CA  PHE A 109      11.331  39.369  22.357  1.00 11.21           C  
-ATOM    804  C   PHE A 109      10.179  39.748  21.435  1.00 12.47           C  
-ATOM    805  O   PHE A 109       9.248  40.443  21.870  1.00 10.69           O  
-ATOM    806  CB  PHE A 109      12.592  40.179  22.069  1.00 11.47           C  
-ATOM    807  CG  PHE A 109      12.432  41.660  22.265  1.00 12.11           C  
-ATOM    808  CD1 PHE A 109      12.466  42.224  23.522  1.00 13.21           C  
-ATOM    809  CD2 PHE A 109      12.265  42.486  21.169  1.00 14.05           C  
-ATOM    810  CE1 PHE A 109      12.321  43.590  23.680  1.00 13.66           C  
-ATOM    811  CE2 PHE A 109      12.095  43.852  21.311  1.00 14.90           C  
-ATOM    812  CZ  PHE A 109      12.148  44.406  22.585  1.00 14.67           C  
-ATOM    813  N   GLN A 110      10.273  39.304  20.162  1.00 11.48           N  
-ATOM    814  CA  GLN A 110       9.165  39.579  19.236  1.00 12.49           C  
-ATOM    815  C   GLN A 110       7.867  38.913  19.669  1.00 12.14           C  
-ATOM    816  O   GLN A 110       6.768  39.434  19.439  1.00 12.42           O  
-ATOM    817  CB  GLN A 110       9.511  39.075  17.821  1.00 11.57           C  
-ATOM    818  CG  GLN A 110      10.777  39.686  17.231  1.00  9.63           C  
-ATOM    819  CD  GLN A 110      11.128  39.041  15.899  1.00 11.10           C  
-ATOM    820  OE1 GLN A 110      10.334  39.104  14.943  1.00 11.63           O  
-ATOM    821  NE2 GLN A 110      12.282  38.411  15.795  1.00  9.53           N  
-ATOM    822  N   LEU A 111       7.955  37.690  20.239  1.00 11.99           N  
-ATOM    823  CA  LEU A 111       6.739  37.024  20.715  1.00 11.08           C  
-ATOM    824  C   LEU A 111       6.144  37.780  21.904  1.00 11.16           C  
-ATOM    825  O   LEU A 111       4.930  37.963  22.011  1.00 11.00           O  
-ATOM    826  CB  LEU A 111       6.984  35.537  21.021  1.00 11.02           C  
-ATOM    827  CG  LEU A 111       7.296  34.687  19.774  1.00 11.46           C  
-ATOM    828  CD1 LEU A 111       7.708  33.264  20.138  1.00 12.79           C  
-ATOM    829  CD2 LEU A 111       6.083  34.682  18.857  1.00 11.60           C  
-ATOM    830  N   LEU A 112       6.967  38.326  22.789  1.00 10.03           N  
-ATOM    831  CA  LEU A 112       6.449  39.141  23.901  1.00 10.44           C  
-ATOM    832  C   LEU A 112       5.825  40.437  23.370  1.00 11.59           C  
-ATOM    833  O   LEU A 112       4.833  40.933  23.897  1.00 11.14           O  
-ATOM    834  CB  LEU A 112       7.571  39.408  24.892  1.00  8.17           C  
-ATOM    835  CG  LEU A 112       8.001  38.243  25.791  1.00 10.21           C  
-ATOM    836  CD1 LEU A 112       9.308  38.617  26.493  1.00  8.07           C  
-ATOM    837  CD2 LEU A 112       6.929  37.880  26.815  1.00  6.92           C  
-ATOM    838  N   GLN A 113       6.378  40.973  22.271  1.00 12.35           N  
-ATOM    839  CA  GLN A 113       5.766  42.143  21.646  1.00 14.48           C  
-ATOM    840  C   GLN A 113       4.369  41.834  21.139  1.00 13.18           C  
-ATOM    841  O   GLN A 113       3.415  42.550  21.464  1.00 14.10           O  
-ATOM    842  CB  GLN A 113       6.627  42.667  20.491  1.00 17.30           C  
-ATOM    843  CG  GLN A 113       7.846  43.479  20.918  1.00 21.49           C  
-ATOM    844  CD  GLN A 113       8.731  43.772  19.711  1.00 24.10           C  
-ATOM    845  OE1 GLN A 113       9.552  42.949  19.298  1.00 27.13           O  
-ATOM    846  NE2 GLN A 113       8.583  44.927  19.102  1.00 24.30           N  
-ATOM    847  N   GLY A 114       4.201  40.773  20.345  1.00 11.44           N  
-ATOM    848  CA  GLY A 114       2.892  40.377  19.847  1.00  9.78           C  
-ATOM    849  C   GLY A 114       1.864  40.082  20.947  1.00 10.31           C  
-ATOM    850  O   GLY A 114       0.674  40.417  20.842  1.00  9.39           O  
-ATOM    851  N   LEU A 115       2.313  39.472  22.038  1.00  9.96           N  
-ATOM    852  CA  LEU A 115       1.429  39.149  23.167  1.00 11.06           C  
-ATOM    853  C   LEU A 115       1.068  40.383  23.979  1.00 11.45           C  
-ATOM    854  O   LEU A 115      -0.088  40.632  24.377  1.00 13.11           O  
-ATOM    855  CB  LEU A 115       2.153  38.146  24.057  1.00 11.36           C  
-ATOM    856  CG  LEU A 115       2.174  36.678  23.628  1.00 10.63           C  
-ATOM    857  CD1 LEU A 115       2.843  35.873  24.739  1.00 11.88           C  
-ATOM    858  CD2 LEU A 115       0.781  36.166  23.341  1.00 10.72           C  
-ATOM    859  N   ALA A 116       2.035  41.288  24.130  1.00 10.99           N  
-ATOM    860  CA  ALA A 116       1.750  42.561  24.818  1.00 12.09           C  
-ATOM    861  C   ALA A 116       0.623  43.289  24.081  1.00 12.75           C  
-ATOM    862  O   ALA A 116      -0.301  43.854  24.667  1.00 11.28           O  
-ATOM    863  CB  ALA A 116       3.017  43.377  24.886  1.00 12.42           C  
-ATOM    864  N   PHE A 117       0.652  43.211  22.749  1.00 14.34           N  
-ATOM    865  CA  PHE A 117      -0.364  43.822  21.910  1.00 15.71           C  
-ATOM    866  C   PHE A 117      -1.720  43.151  22.050  1.00 15.84           C  
-ATOM    867  O   PHE A 117      -2.735  43.828  22.267  1.00 16.22           O  
-ATOM    868  CB  PHE A 117       0.141  43.819  20.453  1.00 16.07           C  
-ATOM    869  CG  PHE A 117      -0.890  44.320  19.485  1.00 18.29           C  
-ATOM    870  CD1 PHE A 117      -1.053  45.684  19.276  1.00 18.65           C  
-ATOM    871  CD2 PHE A 117      -1.697  43.427  18.796  1.00 17.87           C  
-ATOM    872  CE1 PHE A 117      -2.000  46.141  18.381  1.00 18.94           C  
-ATOM    873  CE2 PHE A 117      -2.645  43.891  17.903  1.00 19.79           C  
-ATOM    874  CZ  PHE A 117      -2.807  45.248  17.693  1.00 20.32           C  
-ATOM    875  N   CYS A 118      -1.789  41.839  21.898  1.00 15.52           N  
-ATOM    876  CA  CYS A 118      -3.016  41.078  22.066  1.00 16.85           C  
-ATOM    877  C   CYS A 118      -3.625  41.330  23.441  1.00 16.91           C  
-ATOM    878  O   CYS A 118      -4.807  41.675  23.609  1.00 16.46           O  
-ATOM    879  CB  CYS A 118      -2.673  39.567  21.973  1.00 18.90           C  
-ATOM    880  SG  CYS A 118      -2.168  39.067  20.314  1.00 22.39           S  
-ATOM    881  N   HIS A 119      -2.796  41.135  24.466  1.00 15.65           N  
-ATOM    882  CA  HIS A 119      -3.164  41.298  25.864  1.00 16.40           C  
-ATOM    883  C   HIS A 119      -3.615  42.712  26.218  1.00 16.53           C  
-ATOM    884  O   HIS A 119      -4.508  42.896  27.049  1.00 13.85           O  
-ATOM    885  CB  HIS A 119      -2.013  40.832  26.766  1.00 15.53           C  
-ATOM    886  CG  HIS A 119      -1.711  39.358  26.688  1.00 15.68           C  
-ATOM    887  ND1 HIS A 119      -0.681  38.799  27.420  1.00 14.97           N  
-ATOM    888  CD2 HIS A 119      -2.287  38.348  25.990  1.00 15.19           C  
-ATOM    889  CE1 HIS A 119      -0.630  37.505  27.165  1.00 15.85           C  
-ATOM    890  NE2 HIS A 119      -1.588  37.194  26.315  1.00 15.38           N  
-ATOM    891  N   SER A 120      -3.095  43.740  25.544  1.00 17.49           N  
-ATOM    892  CA  SER A 120      -3.579  45.097  25.766  1.00 20.59           C  
-ATOM    893  C   SER A 120      -5.004  45.241  25.232  1.00 22.45           C  
-ATOM    894  O   SER A 120      -5.814  46.008  25.764  1.00 21.81           O  
-ATOM    895  CB  SER A 120      -2.635  46.128  25.133  1.00 20.45           C  
-ATOM    896  OG  SER A 120      -2.863  46.181  23.740  1.00 21.61           O  
-ATOM    897  N   HIS A 121      -5.359  44.471  24.199  1.00 23.38           N  
-ATOM    898  CA  HIS A 121      -6.708  44.457  23.660  1.00 26.04           C  
-ATOM    899  C   HIS A 121      -7.587  43.405  24.316  1.00 26.69           C  
-ATOM    900  O   HIS A 121      -8.698  43.108  23.888  1.00 27.40           O  
-ATOM    901  CB  HIS A 121      -6.685  44.250  22.137  1.00 27.05           C  
-ATOM    902  CG  HIS A 121      -6.182  45.465  21.416  1.00 28.75           C  
-ATOM    903  ND1 HIS A 121      -4.914  45.550  20.902  1.00 29.03           N  
-ATOM    904  CD2 HIS A 121      -6.787  46.654  21.141  1.00 29.46           C  
-ATOM    905  CE1 HIS A 121      -4.741  46.733  20.334  1.00 29.45           C  
-ATOM    906  NE2 HIS A 121      -5.861  47.416  20.456  1.00 29.52           N  
-ATOM    907  N   ARG A 122      -7.108  42.768  25.377  1.00 28.90           N  
-ATOM    908  CA  ARG A 122      -7.829  41.755  26.120  1.00 31.71           C  
-ATOM    909  C   ARG A 122      -8.051  40.465  25.345  1.00 27.70           C  
-ATOM    910  O   ARG A 122      -9.020  39.763  25.612  1.00 28.16           O  
-ATOM    911  CB  ARG A 122      -9.186  42.339  26.579  1.00 37.89           C  
-ATOM    912  CG  ARG A 122      -8.999  43.404  27.649  1.00 45.69           C  
-ATOM    913  CD  ARG A 122     -10.017  44.518  27.572  1.00 52.93           C  
-ATOM    914  NE  ARG A 122     -10.083  45.225  26.313  1.00 59.17           N  
-ATOM    915  CZ  ARG A 122      -9.395  46.284  25.912  1.00 61.36           C  
-ATOM    916  NH1 ARG A 122      -8.482  46.851  26.688  1.00 63.46           N  
-ATOM    917  NH2 ARG A 122      -9.611  46.786  24.699  1.00 63.73           N  
-ATOM    918  N   VAL A 123      -7.205  40.163  24.382  1.00 24.03           N  
-ATOM    919  CA  VAL A 123      -7.260  38.965  23.576  1.00 20.48           C  
-ATOM    920  C   VAL A 123      -6.129  38.017  23.976  1.00 19.15           C  
-ATOM    921  O   VAL A 123      -4.981  38.452  23.980  1.00 17.32           O  
-ATOM    922  CB  VAL A 123      -7.109  39.291  22.079  1.00 20.18           C  
-ATOM    923  CG1 VAL A 123      -6.935  38.042  21.224  1.00 20.51           C  
-ATOM    924  CG2 VAL A 123      -8.372  40.044  21.644  1.00 21.13           C  
-ATOM    925  N   LEU A 124      -6.466  36.773  24.277  1.00 19.26           N  
-ATOM    926  CA  LEU A 124      -5.439  35.800  24.616  1.00 19.25           C  
-ATOM    927  C   LEU A 124      -5.284  34.835  23.437  1.00 18.13           C  
-ATOM    928  O   LEU A 124      -6.188  34.713  22.587  1.00 17.18           O  
-ATOM    929  CB  LEU A 124      -5.682  35.027  25.897  1.00 21.33           C  
-ATOM    930  CG  LEU A 124      -6.889  35.196  26.789  1.00 22.54           C  
-ATOM    931  CD1 LEU A 124      -6.855  34.181  27.931  1.00 23.01           C  
-ATOM    932  CD2 LEU A 124      -7.028  36.600  27.376  1.00 23.06           C  
-ATOM    933  N   HIS A 125      -4.140  34.169  23.393  1.00 16.45           N  
-ATOM    934  CA  HIS A 125      -3.922  33.175  22.338  1.00 16.90           C  
-ATOM    935  C   HIS A 125      -4.546  31.883  22.842  1.00 16.77           C  
-ATOM    936  O   HIS A 125      -5.377  31.292  22.159  1.00 15.81           O  
-ATOM    937  CB  HIS A 125      -2.440  33.049  21.989  1.00 17.27           C  
-ATOM    938  CG  HIS A 125      -2.174  32.042  20.910  1.00 18.66           C  
-ATOM    939  ND1 HIS A 125      -1.586  32.353  19.695  1.00 19.85           N  
-ATOM    940  CD2 HIS A 125      -2.468  30.734  20.852  1.00 18.57           C  
-ATOM    941  CE1 HIS A 125      -1.510  31.245  18.961  1.00 20.37           C  
-ATOM    942  NE2 HIS A 125      -2.038  30.244  19.651  1.00 20.74           N  
-ATOM    943  N   ARG A 126      -4.169  31.426  24.037  1.00 16.86           N  
-ATOM    944  CA  ARG A 126      -4.674  30.248  24.702  1.00 18.45           C  
-ATOM    945  C   ARG A 126      -4.058  28.914  24.290  1.00 18.05           C  
-ATOM    946  O   ARG A 126      -4.258  27.899  24.985  1.00 17.23           O  
-ATOM    947  CB  ARG A 126      -6.194  30.053  24.524  1.00 21.59           C  
-ATOM    948  CG  ARG A 126      -7.081  31.021  25.257  1.00 26.41           C  
-ATOM    949  CD  ARG A 126      -8.561  30.706  25.019  1.00 31.50           C  
-ATOM    950  NE  ARG A 126      -9.373  31.710  25.703  1.00 36.31           N  
-ATOM    951  CZ  ARG A 126      -9.676  32.898  25.185  1.00 37.33           C  
-ATOM    952  NH1 ARG A 126      -9.257  33.219  23.974  1.00 38.76           N  
-ATOM    953  NH2 ARG A 126     -10.404  33.755  25.892  1.00 39.50           N  
-ATOM    954  N   ASP A 127      -3.336  28.866  23.168  1.00 18.74           N  
-ATOM    955  CA  ASP A 127      -2.770  27.577  22.748  1.00 18.75           C  
-ATOM    956  C   ASP A 127      -1.412  27.749  22.100  1.00 17.15           C  
-ATOM    957  O   ASP A 127      -1.161  27.285  20.985  1.00 16.28           O  
-ATOM    958  CB  ASP A 127      -3.782  26.895  21.841  1.00 22.44           C  
-ATOM    959  CG  ASP A 127      -3.516  25.416  21.626  1.00 25.93           C  
-ATOM    960  OD1 ASP A 127      -2.735  24.797  22.382  1.00 26.06           O  
-ATOM    961  OD2 ASP A 127      -4.112  24.913  20.650  1.00 27.18           O  
-ATOM    962  N   LEU A 128      -0.546  28.513  22.769  1.00 14.66           N  
-ATOM    963  CA  LEU A 128       0.777  28.760  22.249  1.00 15.29           C  
-ATOM    964  C   LEU A 128       1.643  27.496  22.274  1.00 14.27           C  
-ATOM    965  O   LEU A 128       1.752  26.844  23.304  1.00 12.59           O  
-ATOM    966  CB  LEU A 128       1.505  29.854  23.027  1.00 19.24           C  
-ATOM    967  CG  LEU A 128       1.191  31.304  22.643  1.00 22.30           C  
-ATOM    968  CD1 LEU A 128       1.916  32.235  23.602  1.00 23.12           C  
-ATOM    969  CD2 LEU A 128       1.586  31.520  21.190  1.00 22.31           C  
-ATOM    970  N   LYS A 129       2.284  27.235  21.162  1.00 11.73           N  
-ATOM    971  CA  LYS A 129       3.179  26.110  20.970  1.00 14.36           C  
-ATOM    972  C   LYS A 129       4.005  26.385  19.717  1.00 14.13           C  
-ATOM    973  O   LYS A 129       3.590  27.161  18.855  1.00 12.70           O  
-ATOM    974  CB  LYS A 129       2.445  24.786  20.813  1.00 16.47           C  
-ATOM    975  CG  LYS A 129       1.359  24.811  19.728  1.00 19.49           C  
-ATOM    976  CD  LYS A 129       0.438  23.611  19.954  1.00 21.83           C  
-ATOM    977  CE  LYS A 129      -0.795  23.663  19.053  1.00 22.76           C  
-ATOM    978  NZ  LYS A 129      -1.519  22.361  19.118  1.00 24.91           N  
-ATOM    979  N   PRO A 130       5.113  25.668  19.568  1.00 14.63           N  
-ATOM    980  CA  PRO A 130       6.009  25.821  18.437  1.00 15.33           C  
-ATOM    981  C   PRO A 130       5.321  25.588  17.104  1.00 15.28           C  
-ATOM    982  O   PRO A 130       5.687  26.187  16.102  1.00 14.23           O  
-ATOM    983  CB  PRO A 130       7.094  24.774  18.685  1.00 14.70           C  
-ATOM    984  CG  PRO A 130       7.097  24.610  20.177  1.00 14.54           C  
-ATOM    985  CD  PRO A 130       5.642  24.690  20.561  1.00 13.69           C  
-ATOM    986  N   GLN A 131       4.320  24.731  17.112  1.00 16.63           N  
-ATOM    987  CA  GLN A 131       3.484  24.381  15.985  1.00 18.23           C  
-ATOM    988  C   GLN A 131       2.634  25.539  15.480  1.00 17.95           C  
-ATOM    989  O   GLN A 131       2.191  25.474  14.327  1.00 18.33           O  
-ATOM    990  CB  GLN A 131       2.581  23.186  16.340  1.00 19.64           C  
-ATOM    991  CG  GLN A 131       3.352  21.875  16.427  1.00 22.41           C  
-ATOM    992  CD  GLN A 131       3.996  21.619  17.776  1.00 24.29           C  
-ATOM    993  OE1 GLN A 131       4.638  20.568  17.976  1.00 25.83           O  
-ATOM    994  NE2 GLN A 131       3.878  22.515  18.747  1.00 21.77           N  
-ATOM    995  N   ASN A 132       2.370  26.577  16.275  1.00 18.78           N  
-ATOM    996  CA  ASN A 132       1.602  27.688  15.728  1.00 20.17           C  
-ATOM    997  C   ASN A 132       2.381  29.000  15.734  1.00 17.30           C  
-ATOM    998  O   ASN A 132       1.777  30.056  15.830  1.00 16.09           O  
-ATOM    999  CB  ASN A 132       0.194  27.842  16.248  1.00 24.72           C  
-ATOM   1000  CG  ASN A 132      -0.063  27.465  17.674  1.00 27.56           C  
-ATOM   1001  OD1 ASN A 132      -1.004  26.707  17.949  1.00 29.62           O  
-ATOM   1002  ND2 ASN A 132       0.753  28.034  18.547  1.00 29.58           N  
-ATOM   1003  N   LEU A 133       3.690  28.876  15.561  1.00 14.15           N  
-ATOM   1004  CA  LEU A 133       4.558  30.040  15.424  1.00 12.95           C  
-ATOM   1005  C   LEU A 133       5.174  29.881  14.032  1.00 12.52           C  
-ATOM   1006  O   LEU A 133       5.551  28.764  13.654  1.00 12.32           O  
-ATOM   1007  CB  LEU A 133       5.591  30.170  16.524  1.00 12.47           C  
-ATOM   1008  CG  LEU A 133       5.029  30.251  17.957  1.00 11.93           C  
-ATOM   1009  CD1 LEU A 133       6.130  30.148  18.998  1.00 10.60           C  
-ATOM   1010  CD2 LEU A 133       4.232  31.532  18.157  1.00 10.26           C  
-ATOM   1011  N   LEU A 134       5.130  30.938  13.250  1.00 12.31           N  
-ATOM   1012  CA  LEU A 134       5.655  30.880  11.879  1.00 12.35           C  
-ATOM   1013  C   LEU A 134       6.782  31.864  11.674  1.00 12.73           C  
-ATOM   1014  O   LEU A 134       6.747  32.983  12.212  1.00 12.44           O  
-ATOM   1015  CB  LEU A 134       4.513  31.210  10.916  1.00 12.83           C  
-ATOM   1016  CG  LEU A 134       3.326  30.258  10.873  1.00 13.14           C  
-ATOM   1017  CD1 LEU A 134       2.133  30.923  10.197  1.00 11.86           C  
-ATOM   1018  CD2 LEU A 134       3.732  28.976  10.133  1.00 12.46           C  
-ATOM   1019  N   ILE A 135       7.827  31.420  10.956  1.00 13.26           N  
-ATOM   1020  CA  ILE A 135       8.989  32.264  10.742  1.00 15.15           C  
-ATOM   1021  C   ILE A 135       9.192  32.569   9.249  1.00 16.34           C  
-ATOM   1022  O   ILE A 135       8.672  31.871   8.384  1.00 14.49           O  
-ATOM   1023  CB  ILE A 135      10.281  31.627  11.294  1.00 15.64           C  
-ATOM   1024  CG1 ILE A 135      10.558  30.295  10.596  1.00 15.87           C  
-ATOM   1025  CG2 ILE A 135      10.209  31.487  12.820  1.00 15.20           C  
-ATOM   1026  CD1 ILE A 135      11.821  29.569  11.025  1.00 16.32           C  
-ATOM   1027  N   ASN A 136       9.968  33.611   8.983  1.00 17.71           N  
-ATOM   1028  CA  ASN A 136      10.278  33.967   7.590  1.00 18.75           C  
-ATOM   1029  C   ASN A 136      11.799  34.012   7.496  1.00 20.12           C  
-ATOM   1030  O   ASN A 136      12.506  33.914   8.511  1.00 18.89           O  
-ATOM   1031  CB  ASN A 136       9.596  35.242   7.137  1.00 18.61           C  
-ATOM   1032  CG  ASN A 136      10.074  36.531   7.736  1.00 18.50           C  
-ATOM   1033  OD1 ASN A 136      11.098  36.631   8.409  1.00 20.33           O  
-ATOM   1034  ND2 ASN A 136       9.366  37.633   7.509  1.00 18.64           N  
-ATOM   1035  N   THR A 137      12.319  34.192   6.296  1.00 19.69           N  
-ATOM   1036  CA  THR A 137      13.741  34.231   6.027  1.00 22.37           C  
-ATOM   1037  C   THR A 137      14.428  35.490   6.533  1.00 24.92           C  
-ATOM   1038  O   THR A 137      15.665  35.496   6.621  1.00 25.17           O  
-ATOM   1039  CB  THR A 137      14.026  34.117   4.503  1.00 22.49           C  
-ATOM   1040  OG1 THR A 137      13.433  35.233   3.813  1.00 23.72           O  
-ATOM   1041  CG2 THR A 137      13.469  32.809   3.971  1.00 21.20           C  
-ATOM   1042  N   GLU A 138      13.677  36.544   6.833  1.00 27.08           N  
-ATOM   1043  CA  GLU A 138      14.281  37.777   7.308  1.00 31.09           C  
-ATOM   1044  C   GLU A 138      14.491  37.861   8.815  1.00 27.95           C  
-ATOM   1045  O   GLU A 138      15.095  38.843   9.258  1.00 27.75           O  
-ATOM   1046  CB  GLU A 138      13.465  38.977   6.808  1.00 38.24           C  
-ATOM   1047  CG  GLU A 138      12.895  38.770   5.413  1.00 47.30           C  
-ATOM   1048  CD  GLU A 138      12.664  40.068   4.670  1.00 51.12           C  
-ATOM   1049  OE1 GLU A 138      11.981  40.935   5.263  1.00 54.01           O  
-ATOM   1050  OE2 GLU A 138      13.146  40.226   3.528  1.00 53.81           O  
-ATOM   1051  N   GLY A 139      14.036  36.901   9.606  1.00 24.41           N  
-ATOM   1052  CA  GLY A 139      14.257  36.951  11.044  1.00 21.40           C  
-ATOM   1053  C   GLY A 139      13.007  37.270  11.846  1.00 18.92           C  
-ATOM   1054  O   GLY A 139      13.088  37.460  13.061  1.00 17.87           O  
-ATOM   1055  N   ALA A 140      11.848  37.265  11.179  1.00 17.23           N  
-ATOM   1056  CA  ALA A 140      10.591  37.536  11.886  1.00 15.21           C  
-ATOM   1057  C   ALA A 140       9.991  36.229  12.416  1.00 13.50           C  
-ATOM   1058  O   ALA A 140      10.229  35.179  11.821  1.00 11.83           O  
-ATOM   1059  CB  ALA A 140       9.578  38.177  10.930  1.00 14.40           C  
-ATOM   1060  N   ILE A 141       9.208  36.327  13.479  1.00 12.24           N  
-ATOM   1061  CA  ILE A 141       8.496  35.193  14.053  1.00 10.96           C  
-ATOM   1062  C   ILE A 141       7.108  35.733  14.401  1.00 10.33           C  
-ATOM   1063  O   ILE A 141       7.004  36.917  14.772  1.00 10.14           O  
-ATOM   1064  CB  ILE A 141       9.129  34.514  15.276  1.00 11.00           C  
-ATOM   1065  CG1 ILE A 141       8.310  33.275  15.674  1.00 10.33           C  
-ATOM   1066  CG2 ILE A 141       9.257  35.440  16.485  1.00 11.11           C  
-ATOM   1067  CD1 ILE A 141       9.117  32.191  16.397  1.00 10.90           C  
-ATOM   1068  N   LYS A 142       6.051  35.016  14.087  1.00 10.22           N  
-ATOM   1069  CA  LYS A 142       4.689  35.509  14.279  1.00 12.01           C  
-ATOM   1070  C   LYS A 142       3.767  34.481  14.921  1.00 12.87           C  
-ATOM   1071  O   LYS A 142       3.897  33.276  14.723  1.00 14.40           O  
-ATOM   1072  CB  LYS A 142       4.055  35.950  12.936  1.00 11.32           C  
-ATOM   1073  CG  LYS A 142       4.846  36.998  12.192  1.00 11.65           C  
-ATOM   1074  CD  LYS A 142       4.117  37.622  11.003  1.00 12.09           C  
-ATOM   1075  CE  LYS A 142       5.184  38.359  10.159  1.00 13.36           C  
-ATOM   1076  NZ  LYS A 142       4.509  39.345   9.259  1.00 16.93           N  
-ATOM   1077  N   LEU A 143       2.768  34.979  15.649  1.00 13.95           N  
-ATOM   1078  CA  LEU A 143       1.776  34.115  16.292  1.00 13.28           C  
-ATOM   1079  C   LEU A 143       0.755  33.679  15.242  1.00 14.04           C  
-ATOM   1080  O   LEU A 143       0.283  34.530  14.476  1.00 13.38           O  
-ATOM   1081  CB  LEU A 143       1.018  34.906  17.364  1.00 12.55           C  
-ATOM   1082  CG  LEU A 143       1.800  35.391  18.576  1.00 14.18           C  
-ATOM   1083  CD1 LEU A 143       1.017  36.480  19.312  1.00 15.06           C  
-ATOM   1084  CD2 LEU A 143       2.066  34.239  19.541  1.00 14.45           C  
-ATOM   1085  N   ALA A 144       0.331  32.422  15.270  1.00 13.97           N  
-ATOM   1086  CA  ALA A 144      -0.657  31.938  14.310  1.00 16.17           C  
-ATOM   1087  C   ALA A 144      -1.678  31.043  15.006  1.00 18.28           C  
-ATOM   1088  O   ALA A 144      -1.454  30.619  16.136  1.00 16.03           O  
-ATOM   1089  CB  ALA A 144       0.024  31.173  13.184  1.00 15.83           C  
-ATOM   1090  N   ASP A 145      -2.787  30.750  14.354  1.00 22.07           N  
-ATOM   1091  CA  ASP A 145      -3.843  29.901  14.873  1.00 26.87           C  
-ATOM   1092  C   ASP A 145      -4.337  30.269  16.264  1.00 30.19           C  
-ATOM   1093  O   ASP A 145      -4.215  29.471  17.209  1.00 31.22           O  
-ATOM   1094  CB  ASP A 145      -3.361  28.446  14.864  1.00 27.46           C  
-ATOM   1095  CG  ASP A 145      -4.480  27.428  14.974  1.00 28.13           C  
-ATOM   1096  OD1 ASP A 145      -5.665  27.778  15.013  1.00 26.50           O  
-ATOM   1097  OD2 ASP A 145      -4.125  26.220  15.019  1.00 29.83           O  
-ATOM   1098  N   PHE A 146      -4.866  31.470  16.423  1.00 34.40           N  
-ATOM   1099  CA  PHE A 146      -5.403  31.933  17.690  1.00 39.62           C  
-ATOM   1100  C   PHE A 146      -6.678  32.753  17.465  1.00 41.68           C  
-ATOM   1101  O   PHE A 146      -6.859  33.385  16.428  1.00 41.32           O  
-ATOM   1102  CB  PHE A 146      -4.429  32.765  18.511  1.00 41.03           C  
-ATOM   1103  CG  PHE A 146      -4.063  34.103  17.947  1.00 41.87           C  
-ATOM   1104  CD1 PHE A 146      -3.215  34.189  16.857  1.00 41.95           C  
-ATOM   1105  CD2 PHE A 146      -4.551  35.266  18.519  1.00 42.22           C  
-ATOM   1106  CE1 PHE A 146      -2.862  35.414  16.340  1.00 41.96           C  
-ATOM   1107  CE2 PHE A 146      -4.202  36.501  18.000  1.00 42.68           C  
-ATOM   1108  CZ  PHE A 146      -3.364  36.565  16.913  1.00 42.78           C  
-ATOM   1109  N   GLY A 147      -7.569  32.698  18.446  1.00 45.52           N  
-ATOM   1110  CA  GLY A 147      -8.825  33.411  18.406  1.00 49.79           C  
-ATOM   1111  C   GLY A 147      -9.941  32.652  17.715  1.00 51.90           C  
-ATOM   1112  O   GLY A 147     -11.044  33.196  17.606  1.00 53.68           O  
-ATOM   1113  N   LEU A 148      -9.695  31.439  17.243  1.00 56.69           N  
-ATOM   1114  CA  LEU A 148     -10.733  30.689  16.541  1.00 60.81           C  
-ATOM   1115  C   LEU A 148     -11.658  29.963  17.509  1.00 58.44           C  
-ATOM   1116  O   LEU A 148     -12.787  30.446  17.704  1.00 64.35           O  
-ATOM   1117  CB  LEU A 148     -10.108  29.745  15.514  1.00 60.44           C  
-ATOM   1118  CG  LEU A 148      -8.940  30.338  14.707  1.00 59.14           C  
-ATOM   1119  CD1 LEU A 148      -8.368  29.318  13.735  1.00 60.79           C  
-ATOM   1120  CD2 LEU A 148      -9.380  31.571  13.915  1.00 60.64           C  
-ATOM   1121  N   GLU A 162      -6.844  14.496  16.038  1.00 64.33           N  
-ATOM   1122  CA  GLU A 162      -5.437  14.594  16.407  1.00 64.23           C  
-ATOM   1123  C   GLU A 162      -5.269  15.043  17.854  1.00 61.38           C  
-ATOM   1124  O   GLU A 162      -5.678  16.153  18.194  1.00 61.16           O  
-ATOM   1125  CB  GLU A 162      -4.699  15.563  15.482  1.00 68.38           C  
-ATOM   1126  CG  GLU A 162      -3.189  15.463  15.554  1.00 72.66           C  
-ATOM   1127  CD  GLU A 162      -2.465  16.511  14.737  1.00 74.28           C  
-ATOM   1128  OE1 GLU A 162      -3.122  17.333  14.062  1.00 76.96           O  
-ATOM   1129  OE2 GLU A 162      -1.215  16.496  14.782  1.00 75.96           O  
-ATOM   1130  N   VAL A 163      -4.675  14.186  18.681  1.00 58.41           N  
-ATOM   1131  CA  VAL A 163      -4.459  14.534  20.085  1.00 55.42           C  
-ATOM   1132  C   VAL A 163      -3.593  15.789  20.153  1.00 53.05           C  
-ATOM   1133  O   VAL A 163      -2.463  15.814  19.657  1.00 53.52           O  
-ATOM   1134  CB  VAL A 163      -3.796  13.405  20.884  1.00 55.39           C  
-ATOM   1135  CG1 VAL A 163      -3.799  13.702  22.375  1.00 55.39           C  
-ATOM   1136  CG2 VAL A 163      -4.434  12.066  20.573  1.00 55.44           C  
-ATOM   1137  N   VAL A 164      -4.125  16.844  20.745  1.00 50.52           N  
-ATOM   1138  CA  VAL A 164      -3.378  18.100  20.838  1.00 47.87           C  
-ATOM   1139  C   VAL A 164      -2.482  18.138  22.071  1.00 44.46           C  
-ATOM   1140  O   VAL A 164      -2.848  17.696  23.155  1.00 44.41           O  
-ATOM   1141  CB  VAL A 164      -4.330  19.310  20.826  1.00 48.40           C  
-ATOM   1142  CG1 VAL A 164      -3.561  20.622  20.825  1.00 48.70           C  
-ATOM   1143  CG2 VAL A 164      -5.226  19.257  19.591  1.00 48.48           C  
-ATOM   1144  N   THR A 165      -1.291  18.701  21.892  1.00 40.63           N  
-ATOM   1145  CA  THR A 165      -0.309  18.802  22.952  1.00 37.09           C  
-ATOM   1146  C   THR A 165      -0.772  19.588  24.168  1.00 33.60           C  
-ATOM   1147  O   THR A 165      -1.390  20.652  24.098  1.00 32.34           O  
-ATOM   1148  CB  THR A 165       1.038  19.336  22.438  1.00 37.45           C  
-ATOM   1149  OG1 THR A 165       2.058  18.809  23.302  1.00 37.40           O  
-ATOM   1150  CG2 THR A 165       1.153  20.855  22.459  1.00 38.65           C  
-ATOM   1151  N   LEU A 166      -0.417  19.046  25.330  1.00 29.03           N  
-ATOM   1152  CA  LEU A 166      -0.757  19.657  26.606  1.00 26.63           C  
-ATOM   1153  C   LEU A 166       0.494  20.243  27.244  1.00 23.38           C  
-ATOM   1154  O   LEU A 166       0.475  20.866  28.297  1.00 21.44           O  
-ATOM   1155  CB  LEU A 166      -1.327  18.608  27.567  1.00 27.14           C  
-ATOM   1156  CG  LEU A 166      -2.592  17.851  27.196  1.00 27.89           C  
-ATOM   1157  CD1 LEU A 166      -2.748  16.647  28.117  1.00 28.47           C  
-ATOM   1158  CD2 LEU A 166      -3.832  18.727  27.284  1.00 28.93           C  
-ATOM   1159  N   TRP A 167       1.634  20.015  26.595  1.00 20.77           N  
-ATOM   1160  CA  TRP A 167       2.943  20.362  27.092  1.00 19.46           C  
-ATOM   1161  C   TRP A 167       3.121  21.816  27.496  1.00 18.13           C  
-ATOM   1162  O   TRP A 167       3.963  22.100  28.356  1.00 18.23           O  
-ATOM   1163  CB  TRP A 167       4.016  19.992  26.055  1.00 20.17           C  
-ATOM   1164  CG  TRP A 167       4.090  18.573  25.594  1.00 21.03           C  
-ATOM   1165  CD1 TRP A 167       3.293  17.522  25.952  1.00 21.54           C  
-ATOM   1166  CD2 TRP A 167       5.047  18.038  24.665  1.00 21.25           C  
-ATOM   1167  NE1 TRP A 167       3.693  16.361  25.318  1.00 21.76           N  
-ATOM   1168  CE2 TRP A 167       4.774  16.658  24.522  1.00 22.15           C  
-ATOM   1169  CE3 TRP A 167       6.120  18.583  23.962  1.00 21.37           C  
-ATOM   1170  CZ2 TRP A 167       5.529  15.825  23.688  1.00 21.47           C  
-ATOM   1171  CZ3 TRP A 167       6.870  17.766  23.130  1.00 21.90           C  
-ATOM   1172  CH2 TRP A 167       6.561  16.403  23.003  1.00 21.68           C  
-ATOM   1173  N   TYR A 168       2.424  22.752  26.856  1.00 16.34           N  
-ATOM   1174  CA  TYR A 168       2.597  24.168  27.121  1.00 15.40           C  
-ATOM   1175  C   TYR A 168       1.457  24.780  27.927  1.00 15.31           C  
-ATOM   1176  O   TYR A 168       1.350  26.001  28.047  1.00 14.98           O  
-ATOM   1177  CB  TYR A 168       2.752  24.928  25.770  1.00 14.36           C  
-ATOM   1178  CG  TYR A 168       3.835  24.251  24.935  1.00 13.26           C  
-ATOM   1179  CD1 TYR A 168       5.175  24.545  25.120  1.00 12.53           C  
-ATOM   1180  CD2 TYR A 168       3.485  23.262  24.031  1.00 12.93           C  
-ATOM   1181  CE1 TYR A 168       6.144  23.881  24.383  1.00 11.77           C  
-ATOM   1182  CE2 TYR A 168       4.454  22.602  23.294  1.00 12.65           C  
-ATOM   1183  CZ  TYR A 168       5.776  22.913  23.481  1.00 10.68           C  
-ATOM   1184  OH  TYR A 168       6.742  22.257  22.759  1.00 11.94           O  
-ATOM   1185  N   ARG A 169       0.548  23.938  28.401  1.00 14.37           N  
-ATOM   1186  CA  ARG A 169      -0.626  24.443  29.109  1.00 15.89           C  
-ATOM   1187  C   ARG A 169      -0.325  24.912  30.522  1.00 12.14           C  
-ATOM   1188  O   ARG A 169       0.340  24.202  31.303  1.00 10.82           O  
-ATOM   1189  CB  ARG A 169      -1.686  23.324  29.136  1.00 19.86           C  
-ATOM   1190  CG  ARG A 169      -3.103  23.882  29.245  1.00 25.49           C  
-ATOM   1191  CD  ARG A 169      -4.150  22.800  29.046  1.00 29.33           C  
-ATOM   1192  NE  ARG A 169      -4.503  22.661  27.641  1.00 33.31           N  
-ATOM   1193  CZ  ARG A 169      -5.456  21.837  27.192  1.00 34.28           C  
-ATOM   1194  NH1 ARG A 169      -6.159  21.083  28.031  1.00 35.82           N  
-ATOM   1195  NH2 ARG A 169      -5.660  21.800  25.881  1.00 36.84           N  
-ATOM   1196  N   ALA A 170      -0.825  26.095  30.884  1.00 10.21           N  
-ATOM   1197  CA  ALA A 170      -0.629  26.605  32.243  1.00 11.05           C  
-ATOM   1198  C   ALA A 170      -1.374  25.792  33.305  1.00 11.19           C  
-ATOM   1199  O   ALA A 170      -2.468  25.234  33.112  1.00 11.28           O  
-ATOM   1200  CB  ALA A 170      -1.042  28.084  32.329  1.00 10.35           C  
-ATOM   1201  N   PRO A 171      -0.822  25.756  34.514  1.00 10.54           N  
-ATOM   1202  CA  PRO A 171      -1.370  25.014  35.632  1.00 10.51           C  
-ATOM   1203  C   PRO A 171      -2.780  25.389  36.046  1.00  9.73           C  
-ATOM   1204  O   PRO A 171      -3.542  24.483  36.348  1.00  8.47           O  
-ATOM   1205  CB  PRO A 171      -0.352  25.205  36.748  1.00 10.67           C  
-ATOM   1206  CG  PRO A 171       0.438  26.417  36.370  1.00 10.98           C  
-ATOM   1207  CD  PRO A 171       0.469  26.404  34.868  1.00 10.61           C  
-ATOM   1208  N   GLU A 172      -3.184  26.658  35.987  1.00 11.00           N  
-ATOM   1209  CA  GLU A 172      -4.552  27.048  36.329  1.00 11.66           C  
-ATOM   1210  C   GLU A 172      -5.561  26.465  35.343  1.00 14.19           C  
-ATOM   1211  O   GLU A 172      -6.683  26.105  35.742  1.00 15.90           O  
-ATOM   1212  CB  GLU A 172      -4.688  28.563  36.457  1.00 12.74           C  
-ATOM   1213  CG  GLU A 172      -4.350  29.328  35.190  1.00 11.99           C  
-ATOM   1214  CD  GLU A 172      -2.907  29.753  35.058  1.00 12.22           C  
-ATOM   1215  OE1 GLU A 172      -1.982  29.023  35.465  1.00 11.11           O  
-ATOM   1216  OE2 GLU A 172      -2.706  30.886  34.564  1.00 13.45           O  
-ATOM   1217  N   ILE A 173      -5.187  26.288  34.072  1.00 13.48           N  
-ATOM   1218  CA  ILE A 173      -6.068  25.666  33.109  1.00 13.85           C  
-ATOM   1219  C   ILE A 173      -6.263  24.191  33.500  1.00 13.57           C  
-ATOM   1220  O   ILE A 173      -7.386  23.688  33.555  1.00 13.78           O  
-ATOM   1221  CB  ILE A 173      -5.530  25.719  31.671  1.00 13.50           C  
-ATOM   1222  CG1 ILE A 173      -5.414  27.153  31.163  1.00 13.29           C  
-ATOM   1223  CG2 ILE A 173      -6.478  24.903  30.770  1.00 14.85           C  
-ATOM   1224  CD1 ILE A 173      -4.692  27.236  29.823  1.00 13.69           C  
-ATOM   1225  N   LEU A 174      -5.167  23.505  33.769  1.00 14.35           N  
-ATOM   1226  CA  LEU A 174      -5.172  22.096  34.135  1.00 16.10           C  
-ATOM   1227  C   LEU A 174      -5.831  21.802  35.481  1.00 17.04           C  
-ATOM   1228  O   LEU A 174      -6.253  20.662  35.707  1.00 17.82           O  
-ATOM   1229  CB  LEU A 174      -3.739  21.543  34.157  1.00 16.55           C  
-ATOM   1230  CG  LEU A 174      -2.922  21.614  32.873  1.00 16.53           C  
-ATOM   1231  CD1 LEU A 174      -1.450  21.398  33.168  1.00 15.52           C  
-ATOM   1232  CD2 LEU A 174      -3.436  20.599  31.861  1.00 17.18           C  
-ATOM   1233  N   LEU A 175      -5.934  22.786  36.369  1.00 16.43           N  
-ATOM   1234  CA  LEU A 175      -6.591  22.631  37.651  1.00 16.39           C  
-ATOM   1235  C   LEU A 175      -8.066  23.036  37.604  1.00 17.15           C  
-ATOM   1236  O   LEU A 175      -8.749  23.114  38.632  1.00 15.61           O  
-ATOM   1237  CB  LEU A 175      -5.855  23.402  38.744  1.00 16.87           C  
-ATOM   1238  CG  LEU A 175      -4.540  22.781  39.225  1.00 17.56           C  
-ATOM   1239  CD1 LEU A 175      -3.739  23.748  40.090  1.00 17.02           C  
-ATOM   1240  CD2 LEU A 175      -4.802  21.504  40.015  1.00 17.60           C  
-ATOM   1241  N   GLY A 176      -8.600  23.272  36.407  1.00 17.53           N  
-ATOM   1242  CA  GLY A 176      -9.991  23.610  36.214  1.00 19.59           C  
-ATOM   1243  C   GLY A 176     -10.387  25.065  36.318  1.00 20.07           C  
-ATOM   1244  O   GLY A 176     -11.572  25.378  36.548  1.00 21.66           O  
-ATOM   1245  N   CYS A 177      -9.457  25.999  36.206  1.00 19.77           N  
-ATOM   1246  CA  CYS A 177      -9.860  27.411  36.298  1.00 21.11           C  
-ATOM   1247  C   CYS A 177     -10.583  27.711  34.984  1.00 23.45           C  
-ATOM   1248  O   CYS A 177     -10.042  27.385  33.936  1.00 20.81           O  
-ATOM   1249  CB  CYS A 177      -8.689  28.324  36.546  1.00 21.19           C  
-ATOM   1250  SG  CYS A 177      -9.076  30.084  36.678  1.00 22.75           S  
-ATOM   1251  N   LYS A 178     -11.795  28.233  35.049  1.00 27.75           N  
-ATOM   1252  CA  LYS A 178     -12.584  28.504  33.852  1.00 33.26           C  
-ATOM   1253  C   LYS A 178     -12.393  29.895  33.273  1.00 30.40           C  
-ATOM   1254  O   LYS A 178     -12.529  30.122  32.068  1.00 29.42           O  
-ATOM   1255  CB  LYS A 178     -14.072  28.286  34.209  1.00 41.65           C  
-ATOM   1256  CG  LYS A 178     -14.310  26.850  34.692  1.00 49.28           C  
-ATOM   1257  CD  LYS A 178     -15.725  26.667  35.215  1.00 56.27           C  
-ATOM   1258  CE  LYS A 178     -16.152  25.211  35.118  1.00 60.84           C  
-ATOM   1259  NZ  LYS A 178     -17.632  25.088  35.239  1.00 61.50           N  
-ATOM   1260  N   TYR A 179     -12.082  30.856  34.138  1.00 28.52           N  
-ATOM   1261  CA  TYR A 179     -11.860  32.235  33.729  1.00 27.92           C  
-ATOM   1262  C   TYR A 179     -10.400  32.662  33.815  1.00 24.31           C  
-ATOM   1263  O   TYR A 179     -10.094  33.656  34.472  1.00 23.03           O  
-ATOM   1264  CB  TYR A 179     -12.686  33.169  34.632  1.00 31.83           C  
-ATOM   1265  CG  TYR A 179     -14.152  32.808  34.553  1.00 35.31           C  
-ATOM   1266  CD1 TYR A 179     -14.901  33.214  33.458  1.00 37.08           C  
-ATOM   1267  CD2 TYR A 179     -14.755  32.047  35.540  1.00 37.00           C  
-ATOM   1268  CE1 TYR A 179     -16.237  32.886  33.360  1.00 38.87           C  
-ATOM   1269  CE2 TYR A 179     -16.100  31.722  35.451  1.00 38.96           C  
-ATOM   1270  CZ  TYR A 179     -16.830  32.141  34.360  1.00 39.21           C  
-ATOM   1271  OH  TYR A 179     -18.165  31.824  34.233  1.00 40.14           O  
-ATOM   1272  N   TYR A 180      -9.523  31.911  33.185  1.00 22.74           N  
-ATOM   1273  CA  TYR A 180      -8.098  32.200  33.195  1.00 23.26           C  
-ATOM   1274  C   TYR A 180      -7.799  33.484  32.409  1.00 22.72           C  
-ATOM   1275  O   TYR A 180      -8.606  33.914  31.577  1.00 23.85           O  
-ATOM   1276  CB  TYR A 180      -7.327  30.996  32.686  1.00 23.93           C  
-ATOM   1277  CG  TYR A 180      -7.799  30.464  31.348  1.00 25.22           C  
-ATOM   1278  CD1 TYR A 180      -7.381  31.029  30.152  1.00 26.41           C  
-ATOM   1279  CD2 TYR A 180      -8.654  29.380  31.306  1.00 24.84           C  
-ATOM   1280  CE1 TYR A 180      -7.823  30.517  28.935  1.00 28.05           C  
-ATOM   1281  CE2 TYR A 180      -9.099  28.865  30.108  1.00 27.39           C  
-ATOM   1282  CZ  TYR A 180      -8.675  29.436  28.927  1.00 28.22           C  
-ATOM   1283  OH  TYR A 180      -9.110  28.944  27.717  1.00 30.94           O  
-ATOM   1284  N   SER A 181      -6.672  34.094  32.722  1.00 20.75           N  
-ATOM   1285  CA  SER A 181      -6.216  35.356  32.200  1.00 19.04           C  
-ATOM   1286  C   SER A 181      -5.139  35.291  31.125  1.00 17.59           C  
-ATOM   1287  O   SER A 181      -4.662  34.231  30.751  1.00 16.03           O  
-ATOM   1288  CB  SER A 181      -5.563  36.148  33.368  1.00 19.04           C  
-ATOM   1289  OG  SER A 181      -4.335  35.542  33.768  1.00 16.82           O  
-ATOM   1290  N   THR A 182      -4.610  36.466  30.787  1.00 15.95           N  
-ATOM   1291  CA  THR A 182      -3.520  36.605  29.822  1.00 15.34           C  
-ATOM   1292  C   THR A 182      -2.266  35.871  30.277  1.00 13.60           C  
-ATOM   1293  O   THR A 182      -1.427  35.455  29.486  1.00 11.76           O  
-ATOM   1294  CB  THR A 182      -3.210  38.096  29.575  1.00 15.28           C  
-ATOM   1295  OG1 THR A 182      -2.938  38.744  30.825  1.00 16.00           O  
-ATOM   1296  CG2 THR A 182      -4.424  38.771  28.949  1.00 15.59           C  
-ATOM   1297  N   ALA A 183      -2.081  35.686  31.579  1.00 12.64           N  
-ATOM   1298  CA  ALA A 183      -0.968  34.959  32.158  1.00 11.77           C  
-ATOM   1299  C   ALA A 183      -0.782  33.552  31.603  1.00  9.77           C  
-ATOM   1300  O   ALA A 183       0.365  33.082  31.586  1.00  9.50           O  
-ATOM   1301  CB  ALA A 183      -1.161  34.842  33.678  1.00 11.40           C  
-ATOM   1302  N   VAL A 184      -1.819  32.872  31.108  1.00 10.00           N  
-ATOM   1303  CA  VAL A 184      -1.600  31.548  30.520  1.00  9.94           C  
-ATOM   1304  C   VAL A 184      -0.730  31.643  29.266  1.00 10.68           C  
-ATOM   1305  O   VAL A 184      -0.020  30.672  28.966  1.00  9.31           O  
-ATOM   1306  CB  VAL A 184      -2.885  30.766  30.220  1.00 10.21           C  
-ATOM   1307  CG1 VAL A 184      -3.828  30.811  31.421  1.00 10.80           C  
-ATOM   1308  CG2 VAL A 184      -3.593  31.231  28.963  1.00  9.43           C  
-ATOM   1309  N   ASP A 185      -0.727  32.787  28.560  1.00  9.71           N  
-ATOM   1310  CA  ASP A 185       0.135  32.868  27.363  1.00 11.12           C  
-ATOM   1311  C   ASP A 185       1.593  33.065  27.759  1.00 10.69           C  
-ATOM   1312  O   ASP A 185       2.504  32.593  27.074  1.00 11.63           O  
-ATOM   1313  CB  ASP A 185      -0.300  33.965  26.404  1.00 11.21           C  
-ATOM   1314  CG  ASP A 185      -1.638  33.751  25.755  1.00 12.20           C  
-ATOM   1315  OD1 ASP A 185      -2.076  32.589  25.537  1.00 12.56           O  
-ATOM   1316  OD2 ASP A 185      -2.272  34.785  25.428  1.00 12.12           O  
-ATOM   1317  N   ILE A 186       1.822  33.717  28.903  1.00  9.66           N  
-ATOM   1318  CA  ILE A 186       3.194  33.882  29.412  1.00 10.32           C  
-ATOM   1319  C   ILE A 186       3.756  32.530  29.847  1.00 10.12           C  
-ATOM   1320  O   ILE A 186       4.921  32.214  29.591  1.00  9.22           O  
-ATOM   1321  CB  ILE A 186       3.213  34.931  30.544  1.00  9.93           C  
-ATOM   1322  CG1 ILE A 186       2.795  36.309  29.985  1.00 10.76           C  
-ATOM   1323  CG2 ILE A 186       4.574  35.042  31.222  1.00 12.08           C  
-ATOM   1324  CD1 ILE A 186       3.588  36.789  28.783  1.00  8.75           C  
-ATOM   1325  N   TRP A 187       2.931  31.685  30.470  1.00 10.93           N  
-ATOM   1326  CA  TRP A 187       3.355  30.335  30.863  1.00  9.81           C  
-ATOM   1327  C   TRP A 187       3.845  29.568  29.636  1.00  9.15           C  
-ATOM   1328  O   TRP A 187       4.967  29.071  29.543  1.00  8.47           O  
-ATOM   1329  CB  TRP A 187       2.242  29.543  31.551  1.00  8.61           C  
-ATOM   1330  CG  TRP A 187       2.653  28.136  31.904  1.00  9.86           C  
-ATOM   1331  CD1 TRP A 187       2.627  27.045  31.082  1.00  9.08           C  
-ATOM   1332  CD2 TRP A 187       3.159  27.667  33.164  1.00 10.02           C  
-ATOM   1333  NE1 TRP A 187       3.106  25.931  31.740  1.00 10.19           N  
-ATOM   1334  CE2 TRP A 187       3.432  26.302  33.030  1.00  9.64           C  
-ATOM   1335  CE3 TRP A 187       3.410  28.286  34.392  1.00 11.54           C  
-ATOM   1336  CZ2 TRP A 187       3.920  25.523  34.080  1.00 12.29           C  
-ATOM   1337  CZ3 TRP A 187       3.907  27.529  35.452  1.00 11.93           C  
-ATOM   1338  CH2 TRP A 187       4.174  26.165  35.273  1.00 12.84           C  
-ATOM   1339  N   SER A 188       2.975  29.420  28.652  1.00  9.22           N  
-ATOM   1340  CA  SER A 188       3.270  28.731  27.407  1.00  8.85           C  
-ATOM   1341  C   SER A 188       4.528  29.221  26.737  1.00  8.19           C  
-ATOM   1342  O   SER A 188       5.357  28.408  26.313  1.00  8.22           O  
-ATOM   1343  CB  SER A 188       2.102  28.850  26.410  1.00 10.49           C  
-ATOM   1344  OG  SER A 188       0.889  28.474  27.043  1.00  9.45           O  
-ATOM   1345  N   LEU A 189       4.750  30.542  26.706  1.00  7.90           N  
-ATOM   1346  CA  LEU A 189       5.955  31.062  26.053  1.00  7.43           C  
-ATOM   1347  C   LEU A 189       7.227  30.723  26.824  1.00  7.12           C  
-ATOM   1348  O   LEU A 189       8.293  30.549  26.232  1.00  6.39           O  
-ATOM   1349  CB  LEU A 189       5.838  32.587  25.917  1.00  8.92           C  
-ATOM   1350  CG  LEU A 189       6.987  33.287  25.177  1.00 10.31           C  
-ATOM   1351  CD1 LEU A 189       7.293  32.612  23.854  1.00 10.61           C  
-ATOM   1352  CD2 LEU A 189       6.616  34.745  24.955  1.00  9.74           C  
-ATOM   1353  N   GLY A 190       7.115  30.628  28.150  1.00  6.21           N  
-ATOM   1354  CA  GLY A 190       8.276  30.315  28.990  1.00  5.71           C  
-ATOM   1355  C   GLY A 190       8.611  28.837  28.708  1.00  6.34           C  
-ATOM   1356  O   GLY A 190       9.795  28.499  28.555  1.00  8.07           O  
-ATOM   1357  N   CYS A 191       7.587  28.005  28.576  1.00  6.87           N  
-ATOM   1358  CA  CYS A 191       7.817  26.601  28.194  1.00  8.91           C  
-ATOM   1359  C   CYS A 191       8.530  26.478  26.846  1.00  9.81           C  
-ATOM   1360  O   CYS A 191       9.419  25.648  26.607  1.00  9.53           O  
-ATOM   1361  CB  CYS A 191       6.465  25.881  28.166  1.00  8.90           C  
-ATOM   1362  SG  CYS A 191       5.853  25.558  29.854  1.00 11.10           S  
-ATOM   1363  N   ILE A 192       8.156  27.318  25.879  1.00  8.89           N  
-ATOM   1364  CA  ILE A 192       8.798  27.313  24.567  1.00  8.39           C  
-ATOM   1365  C   ILE A 192      10.240  27.785  24.667  1.00  8.41           C  
-ATOM   1366  O   ILE A 192      11.160  27.274  24.025  1.00  8.63           O  
-ATOM   1367  CB  ILE A 192       7.995  28.177  23.568  1.00  7.51           C  
-ATOM   1368  CG1 ILE A 192       6.661  27.498  23.280  1.00  8.82           C  
-ATOM   1369  CG2 ILE A 192       8.807  28.423  22.299  1.00  8.40           C  
-ATOM   1370  CD1 ILE A 192       5.664  28.293  22.448  1.00  9.09           C  
-ATOM   1371  N   PHE A 193      10.468  28.810  25.469  1.00  9.04           N  
-ATOM   1372  CA  PHE A 193      11.787  29.394  25.709  1.00  9.83           C  
-ATOM   1373  C   PHE A 193      12.743  28.360  26.277  1.00 10.53           C  
-ATOM   1374  O   PHE A 193      13.853  28.131  25.761  1.00  9.38           O  
-ATOM   1375  CB  PHE A 193      11.583  30.612  26.624  1.00 10.49           C  
-ATOM   1376  CG  PHE A 193      12.803  31.363  27.070  1.00 11.45           C  
-ATOM   1377  CD1 PHE A 193      14.009  31.320  26.395  1.00 11.57           C  
-ATOM   1378  CD2 PHE A 193      12.722  32.119  28.234  1.00 12.82           C  
-ATOM   1379  CE1 PHE A 193      15.117  32.008  26.861  1.00 12.16           C  
-ATOM   1380  CE2 PHE A 193      13.826  32.816  28.705  1.00 14.00           C  
-ATOM   1381  CZ  PHE A 193      15.031  32.757  28.010  1.00 12.84           C  
-ATOM   1382  N   ALA A 194      12.286  27.619  27.302  1.00 10.62           N  
-ATOM   1383  CA  ALA A 194      13.121  26.570  27.892  1.00 11.09           C  
-ATOM   1384  C   ALA A 194      13.494  25.518  26.859  1.00 12.15           C  
-ATOM   1385  O   ALA A 194      14.653  25.099  26.793  1.00 12.77           O  
-ATOM   1386  CB  ALA A 194      12.412  25.959  29.092  1.00  9.03           C  
-ATOM   1387  N   GLU A 195      12.544  25.094  26.039  1.00 13.07           N  
-ATOM   1388  CA  GLU A 195      12.781  24.103  24.983  1.00 12.82           C  
-ATOM   1389  C   GLU A 195      13.763  24.564  23.910  1.00 13.14           C  
-ATOM   1390  O   GLU A 195      14.491  23.724  23.355  1.00 12.62           O  
-ATOM   1391  CB  GLU A 195      11.459  23.759  24.287  1.00 11.74           C  
-ATOM   1392  CG  GLU A 195      11.467  22.500  23.455  1.00 13.30           C  
-ATOM   1393  CD  GLU A 195      10.106  22.067  22.970  1.00 13.48           C  
-ATOM   1394  OE1 GLU A 195       9.062  22.382  23.574  1.00 12.41           O  
-ATOM   1395  OE2 GLU A 195      10.047  21.403  21.921  1.00 16.76           O  
-ATOM   1396  N   MET A 196      13.751  25.854  23.542  1.00 12.18           N  
-ATOM   1397  CA  MET A 196      14.696  26.355  22.538  1.00 12.94           C  
-ATOM   1398  C   MET A 196      16.130  26.291  23.070  1.00 12.53           C  
-ATOM   1399  O   MET A 196      17.066  25.902  22.363  1.00 11.28           O  
-ATOM   1400  CB  MET A 196      14.387  27.794  22.093  1.00 12.96           C  
-ATOM   1401  CG  MET A 196      13.238  27.906  21.086  1.00 13.66           C  
-ATOM   1402  SD  MET A 196      13.062  29.606  20.438  1.00 14.66           S  
-ATOM   1403  CE  MET A 196      12.076  30.344  21.713  1.00 14.73           C  
-ATOM   1404  N   VAL A 197      16.292  26.596  24.354  1.00 10.00           N  
-ATOM   1405  CA  VAL A 197      17.591  26.569  25.009  1.00 10.67           C  
-ATOM   1406  C   VAL A 197      18.126  25.170  25.243  1.00 12.00           C  
-ATOM   1407  O   VAL A 197      19.303  24.922  24.967  1.00 12.62           O  
-ATOM   1408  CB  VAL A 197      17.519  27.322  26.369  1.00 10.42           C  
-ATOM   1409  CG1 VAL A 197      18.775  27.122  27.200  1.00  9.61           C  
-ATOM   1410  CG2 VAL A 197      17.269  28.811  26.147  1.00 10.41           C  
-ATOM   1411  N   THR A 198      17.314  24.243  25.752  1.00 13.03           N  
-ATOM   1412  CA  THR A 198      17.836  22.904  26.076  1.00 14.01           C  
-ATOM   1413  C   THR A 198      17.699  21.881  24.972  1.00 15.83           C  
-ATOM   1414  O   THR A 198      18.306  20.803  24.964  1.00 14.64           O  
-ATOM   1415  CB  THR A 198      17.116  22.376  27.346  1.00 13.57           C  
-ATOM   1416  OG1 THR A 198      15.761  22.033  27.048  1.00 11.63           O  
-ATOM   1417  CG2 THR A 198      17.142  23.439  28.447  1.00 14.05           C  
-ATOM   1418  N   ARG A 199      16.826  22.135  24.004  1.00 17.86           N  
-ATOM   1419  CA  ARG A 199      16.537  21.256  22.889  1.00 21.16           C  
-ATOM   1420  C   ARG A 199      15.749  20.027  23.340  1.00 22.46           C  
-ATOM   1421  O   ARG A 199      15.823  18.958  22.754  1.00 22.46           O  
-ATOM   1422  CB  ARG A 199      17.777  20.819  22.124  1.00 22.37           C  
-ATOM   1423  CG  ARG A 199      18.603  21.979  21.591  1.00 25.71           C  
-ATOM   1424  CD  ARG A 199      19.899  21.457  20.976  1.00 28.06           C  
-ATOM   1425  NE  ARG A 199      21.016  22.214  21.517  1.00 31.44           N  
-ATOM   1426  CZ  ARG A 199      22.258  21.764  21.618  1.00 32.14           C  
-ATOM   1427  NH1 ARG A 199      22.541  20.542  21.202  1.00 33.80           N  
-ATOM   1428  NH2 ARG A 199      23.190  22.556  22.124  1.00 33.06           N  
-ATOM   1429  N   ARG A 200      14.937  20.216  24.371  1.00 24.30           N  
-ATOM   1430  CA  ARG A 200      14.090  19.166  24.909  1.00 25.71           C  
-ATOM   1431  C   ARG A 200      12.806  19.747  25.505  1.00 22.83           C  
-ATOM   1432  O   ARG A 200      12.897  20.806  26.130  1.00 20.39           O  
-ATOM   1433  CB  ARG A 200      14.862  18.461  26.029  1.00 29.91           C  
-ATOM   1434  CG  ARG A 200      14.958  16.959  25.807  1.00 34.07           C  
-ATOM   1435  CD  ARG A 200      15.335  16.298  27.133  1.00 38.38           C  
-ATOM   1436  NE  ARG A 200      14.427  15.185  27.380  1.00 42.08           N  
-ATOM   1437  CZ  ARG A 200      14.741  14.059  28.001  1.00 43.22           C  
-ATOM   1438  NH1 ARG A 200      15.957  13.864  28.479  1.00 43.24           N  
-ATOM   1439  NH2 ARG A 200      13.804  13.129  28.144  1.00 44.78           N  
-ATOM   1440  N   ALA A 201      11.676  19.082  25.281  1.00 20.50           N  
-ATOM   1441  CA  ALA A 201      10.426  19.632  25.833  1.00 20.64           C  
-ATOM   1442  C   ALA A 201      10.598  19.757  27.344  1.00 20.26           C  
-ATOM   1443  O   ALA A 201      11.162  18.847  27.966  1.00 21.15           O  
-ATOM   1444  CB  ALA A 201       9.239  18.773  25.468  1.00 19.98           C  
-ATOM   1445  N   LEU A 202      10.120  20.844  27.928  1.00 18.98           N  
-ATOM   1446  CA  LEU A 202      10.249  21.043  29.362  1.00 17.64           C  
-ATOM   1447  C   LEU A 202       9.345  20.145  30.187  1.00 18.01           C  
-ATOM   1448  O   LEU A 202       9.794  19.569  31.182  1.00 16.07           O  
-ATOM   1449  CB  LEU A 202       9.940  22.505  29.712  1.00 17.13           C  
-ATOM   1450  CG  LEU A 202      10.096  22.877  31.188  1.00 16.72           C  
-ATOM   1451  CD1 LEU A 202      11.451  22.455  31.740  1.00 16.37           C  
-ATOM   1452  CD2 LEU A 202       9.879  24.379  31.369  1.00 17.16           C  
-ATOM   1453  N   PHE A 203       8.053  20.081  29.859  1.00 16.45           N  
-ATOM   1454  CA  PHE A 203       7.059  19.282  30.543  1.00 17.22           C  
-ATOM   1455  C   PHE A 203       6.196  18.500  29.548  1.00 18.32           C  
-ATOM   1456  O   PHE A 203       5.068  18.881  29.224  1.00 16.41           O  
-ATOM   1457  CB  PHE A 203       6.135  20.162  31.388  1.00 17.50           C  
-ATOM   1458  CG  PHE A 203       6.768  21.072  32.398  1.00 17.14           C  
-ATOM   1459  CD1 PHE A 203       7.556  20.554  33.419  1.00 18.37           C  
-ATOM   1460  CD2 PHE A 203       6.595  22.441  32.346  1.00 17.24           C  
-ATOM   1461  CE1 PHE A 203       8.144  21.373  34.362  1.00 17.13           C  
-ATOM   1462  CE2 PHE A 203       7.174  23.262  33.291  1.00 17.85           C  
-ATOM   1463  CZ  PHE A 203       7.961  22.738  34.298  1.00 17.61           C  
-ATOM   1464  N   PRO A 204       6.734  17.417  28.986  1.00 19.28           N  
-ATOM   1465  CA  PRO A 204       6.049  16.633  27.981  1.00 20.96           C  
-ATOM   1466  C   PRO A 204       5.031  15.656  28.549  1.00 22.08           C  
-ATOM   1467  O   PRO A 204       5.272  14.431  28.534  1.00 22.43           O  
-ATOM   1468  CB  PRO A 204       7.183  15.911  27.259  1.00 19.48           C  
-ATOM   1469  CG  PRO A 204       8.241  15.750  28.285  1.00 20.34           C  
-ATOM   1470  CD  PRO A 204       8.102  16.905  29.250  1.00 19.77           C  
-ATOM   1471  N   GLY A 205       3.865  16.174  28.957  1.00 21.22           N  
-ATOM   1472  CA  GLY A 205       2.865  15.280  29.561  1.00 22.12           C  
-ATOM   1473  C   GLY A 205       2.089  14.557  28.466  1.00 22.07           C  
-ATOM   1474  O   GLY A 205       2.074  15.021  27.318  1.00 21.91           O  
-ATOM   1475  N   ASP A 206       1.430  13.469  28.826  1.00 21.36           N  
-ATOM   1476  CA  ASP A 206       0.644  12.720  27.835  1.00 22.97           C  
-ATOM   1477  C   ASP A 206      -0.775  12.510  28.358  1.00 22.91           C  
-ATOM   1478  O   ASP A 206      -1.575  11.733  27.843  1.00 23.91           O  
-ATOM   1479  CB  ASP A 206       1.322  11.429  27.395  1.00 22.88           C  
-ATOM   1480  CG  ASP A 206       1.529  10.441  28.521  1.00 24.08           C  
-ATOM   1481  OD1 ASP A 206       1.376  10.833  29.696  1.00 22.38           O  
-ATOM   1482  OD2 ASP A 206       1.835   9.262  28.226  1.00 24.88           O  
-ATOM   1483  N   SER A 207      -1.119  13.295  29.372  1.00 21.25           N  
-ATOM   1484  CA  SER A 207      -2.427  13.324  29.991  1.00 21.25           C  
-ATOM   1485  C   SER A 207      -2.456  14.502  30.974  1.00 19.59           C  
-ATOM   1486  O   SER A 207      -1.391  14.966  31.384  1.00 18.31           O  
-ATOM   1487  CB  SER A 207      -2.759  12.032  30.741  1.00 20.47           C  
-ATOM   1488  OG  SER A 207      -2.025  11.994  31.955  1.00 19.42           O  
-ATOM   1489  N   GLU A 208      -3.634  15.009  31.303  1.00 19.60           N  
-ATOM   1490  CA  GLU A 208      -3.695  16.175  32.189  1.00 21.23           C  
-ATOM   1491  C   GLU A 208      -3.031  15.922  33.529  1.00 20.85           C  
-ATOM   1492  O   GLU A 208      -2.331  16.818  34.036  1.00 20.10           O  
-ATOM   1493  CB  GLU A 208      -5.108  16.722  32.332  1.00 24.10           C  
-ATOM   1494  CG  GLU A 208      -5.685  17.206  31.003  1.00 28.63           C  
-ATOM   1495  CD  GLU A 208      -6.968  17.996  31.142  1.00 30.88           C  
-ATOM   1496  OE1 GLU A 208      -7.219  18.612  32.202  1.00 30.78           O  
-ATOM   1497  OE2 GLU A 208      -7.739  18.013  30.157  1.00 33.33           O  
-ATOM   1498  N   ILE A 209      -3.207  14.735  34.124  1.00 19.59           N  
-ATOM   1499  CA  ILE A 209      -2.545  14.470  35.404  1.00 18.43           C  
-ATOM   1500  C   ILE A 209      -1.050  14.279  35.214  1.00 18.16           C  
-ATOM   1501  O   ILE A 209      -0.265  14.721  36.048  1.00 18.86           O  
-ATOM   1502  CB  ILE A 209      -3.196  13.314  36.188  1.00 18.27           C  
-ATOM   1503  CG1 ILE A 209      -2.947  13.511  37.684  1.00 18.42           C  
-ATOM   1504  CG2 ILE A 209      -2.702  11.940  35.762  1.00 17.19           C  
-ATOM   1505  CD1 ILE A 209      -3.405  14.833  38.256  1.00 17.05           C  
-ATOM   1506  N   ASP A 210      -0.605  13.679  34.115  1.00 18.69           N  
-ATOM   1507  CA  ASP A 210       0.827  13.545  33.853  1.00 18.17           C  
-ATOM   1508  C   ASP A 210       1.435  14.938  33.669  1.00 16.42           C  
-ATOM   1509  O   ASP A 210       2.483  15.254  34.218  1.00 14.45           O  
-ATOM   1510  CB  ASP A 210       1.094  12.626  32.660  1.00 20.43           C  
-ATOM   1511  CG  ASP A 210       2.568  12.279  32.509  1.00 21.77           C  
-ATOM   1512  OD1 ASP A 210       3.122  11.599  33.404  1.00 22.80           O  
-ATOM   1513  OD2 ASP A 210       3.208  12.675  31.524  1.00 19.59           O  
-ATOM   1514  N   GLN A 211       0.745  15.816  32.940  1.00 16.19           N  
-ATOM   1515  CA  GLN A 211       1.218  17.184  32.732  1.00 15.01           C  
-ATOM   1516  C   GLN A 211       1.393  17.923  34.061  1.00 14.12           C  
-ATOM   1517  O   GLN A 211       2.441  18.446  34.394  1.00 11.39           O  
-ATOM   1518  CB  GLN A 211       0.231  17.930  31.830  1.00 16.06           C  
-ATOM   1519  CG  GLN A 211       0.741  19.263  31.284  1.00 15.07           C  
-ATOM   1520  CD  GLN A 211       1.971  19.086  30.397  1.00 15.75           C  
-ATOM   1521  OE1 GLN A 211       2.080  18.096  29.663  1.00 16.34           O  
-ATOM   1522  NE2 GLN A 211       2.881  20.047  30.465  1.00 13.91           N  
-ATOM   1523  N   LEU A 212       0.372  17.885  34.908  1.00 14.28           N  
-ATOM   1524  CA  LEU A 212       0.400  18.487  36.240  1.00 16.16           C  
-ATOM   1525  C   LEU A 212       1.549  17.966  37.102  1.00 15.50           C  
-ATOM   1526  O   LEU A 212       2.312  18.740  37.678  1.00 15.21           O  
-ATOM   1527  CB  LEU A 212      -0.894  18.167  36.959  1.00 16.60           C  
-ATOM   1528  CG  LEU A 212      -1.911  19.197  37.386  1.00 18.80           C  
-ATOM   1529  CD1 LEU A 212      -1.607  20.629  36.998  1.00 17.75           C  
-ATOM   1530  CD2 LEU A 212      -3.296  18.757  36.917  1.00 18.90           C  
-ATOM   1531  N   PHE A 213       1.711  16.653  37.129  1.00 17.01           N  
-ATOM   1532  CA  PHE A 213       2.746  16.030  37.963  1.00 17.16           C  
-ATOM   1533  C   PHE A 213       4.142  16.332  37.451  1.00 16.91           C  
-ATOM   1534  O   PHE A 213       5.060  16.525  38.259  1.00 14.93           O  
-ATOM   1535  CB  PHE A 213       2.477  14.536  38.118  1.00 19.02           C  
-ATOM   1536  CG  PHE A 213       1.366  14.155  39.063  1.00 20.98           C  
-ATOM   1537  CD1 PHE A 213       0.582  15.110  39.678  1.00 21.69           C  
-ATOM   1538  CD2 PHE A 213       1.100  12.822  39.342  1.00 21.97           C  
-ATOM   1539  CE1 PHE A 213      -0.430  14.765  40.546  1.00 22.62           C  
-ATOM   1540  CE2 PHE A 213       0.081  12.464  40.218  1.00 22.00           C  
-ATOM   1541  CZ  PHE A 213      -0.691  13.436  40.818  1.00 21.66           C  
-ATOM   1542  N   ARG A 214       4.324  16.422  36.126  1.00 14.96           N  
-ATOM   1543  CA  ARG A 214       5.637  16.786  35.605  1.00 15.63           C  
-ATOM   1544  C   ARG A 214       5.971  18.214  36.036  1.00 15.35           C  
-ATOM   1545  O   ARG A 214       7.072  18.490  36.508  1.00 14.66           O  
-ATOM   1546  CB  ARG A 214       5.702  16.619  34.104  1.00 15.63           C  
-ATOM   1547  CG  ARG A 214       5.748  15.170  33.623  1.00 17.59           C  
-ATOM   1548  CD  ARG A 214       5.731  15.147  32.093  1.00 19.99           C  
-ATOM   1549  NE  ARG A 214       5.916  13.803  31.562  1.00 21.82           N  
-ATOM   1550  CZ  ARG A 214       7.099  13.230  31.377  1.00 22.85           C  
-ATOM   1551  NH1 ARG A 214       8.209  13.892  31.684  1.00 23.11           N  
-ATOM   1552  NH2 ARG A 214       7.173  12.000  30.887  1.00 24.29           N  
-ATOM   1553  N   ILE A 215       4.991  19.111  35.967  1.00 15.32           N  
-ATOM   1554  CA  ILE A 215       5.190  20.483  36.459  1.00 16.23           C  
-ATOM   1555  C   ILE A 215       5.479  20.435  37.965  1.00 16.39           C  
-ATOM   1556  O   ILE A 215       6.383  21.081  38.496  1.00 16.45           O  
-ATOM   1557  CB  ILE A 215       3.924  21.319  36.207  1.00 16.57           C  
-ATOM   1558  CG1 ILE A 215       3.669  21.535  34.706  1.00 15.51           C  
-ATOM   1559  CG2 ILE A 215       3.984  22.663  36.934  1.00 15.87           C  
-ATOM   1560  CD1 ILE A 215       2.238  22.030  34.444  1.00 13.82           C  
-ATOM   1561  N   PHE A 216       4.720  19.617  38.711  1.00 16.35           N  
-ATOM   1562  CA  PHE A 216       4.925  19.528  40.160  1.00 15.84           C  
-ATOM   1563  C   PHE A 216       6.312  19.021  40.530  1.00 16.09           C  
-ATOM   1564  O   PHE A 216       6.939  19.556  41.457  1.00 12.77           O  
-ATOM   1565  CB  PHE A 216       3.848  18.692  40.855  1.00 14.64           C  
-ATOM   1566  CG  PHE A 216       2.438  19.216  40.788  1.00 14.40           C  
-ATOM   1567  CD1 PHE A 216       2.136  20.460  40.245  1.00 14.16           C  
-ATOM   1568  CD2 PHE A 216       1.387  18.481  41.305  1.00 13.53           C  
-ATOM   1569  CE1 PHE A 216       0.847  20.936  40.212  1.00 14.16           C  
-ATOM   1570  CE2 PHE A 216       0.087  18.932  41.255  1.00 13.23           C  
-ATOM   1571  CZ  PHE A 216      -0.192  20.178  40.711  1.00 14.32           C  
-ATOM   1572  N   ARG A 217       6.821  18.000  39.839  1.00 16.46           N  
-ATOM   1573  CA  ARG A 217       8.123  17.435  40.134  1.00 19.79           C  
-ATOM   1574  C   ARG A 217       9.246  18.446  39.932  1.00 19.34           C  
-ATOM   1575  O   ARG A 217      10.260  18.435  40.639  1.00 18.68           O  
-ATOM   1576  CB  ARG A 217       8.378  16.144  39.340  1.00 23.84           C  
-ATOM   1577  CG  ARG A 217       7.316  15.075  39.584  1.00 29.24           C  
-ATOM   1578  CD  ARG A 217       7.647  13.716  39.010  1.00 34.20           C  
-ATOM   1579  NE  ARG A 217       7.135  13.443  37.676  1.00 38.25           N  
-ATOM   1580  CZ  ARG A 217       5.958  12.902  37.384  1.00 40.45           C  
-ATOM   1581  NH1 ARG A 217       5.111  12.569  38.352  1.00 42.45           N  
-ATOM   1582  NH2 ARG A 217       5.620  12.694  36.112  1.00 42.53           N  
-ATOM   1583  N   THR A 218       9.105  19.329  38.942  1.00 18.33           N  
-ATOM   1584  CA  THR A 218      10.139  20.339  38.712  1.00 17.81           C  
-ATOM   1585  C   THR A 218       9.969  21.575  39.582  1.00 17.40           C  
-ATOM   1586  O   THR A 218      10.911  22.069  40.206  1.00 19.74           O  
-ATOM   1587  CB  THR A 218      10.140  20.745  37.218  1.00 17.39           C  
-ATOM   1588  OG1 THR A 218      10.568  19.578  36.501  1.00 17.68           O  
-ATOM   1589  CG2 THR A 218      11.069  21.898  36.924  1.00 15.96           C  
-ATOM   1590  N   LEU A 219       8.788  22.153  39.617  1.00 16.56           N  
-ATOM   1591  CA  LEU A 219       8.538  23.416  40.293  1.00 16.50           C  
-ATOM   1592  C   LEU A 219       8.035  23.243  41.716  1.00 16.72           C  
-ATOM   1593  O   LEU A 219       7.911  24.248  42.424  1.00 16.12           O  
-ATOM   1594  CB  LEU A 219       7.556  24.246  39.446  1.00 16.17           C  
-ATOM   1595  CG  LEU A 219       8.036  24.635  38.040  1.00 17.01           C  
-ATOM   1596  CD1 LEU A 219       7.006  25.494  37.323  1.00 18.15           C  
-ATOM   1597  CD2 LEU A 219       9.354  25.392  38.079  1.00 17.35           C  
-ATOM   1598  N   GLY A 220       7.848  22.005  42.165  1.00 15.71           N  
-ATOM   1599  CA  GLY A 220       7.321  21.780  43.518  1.00 18.44           C  
-ATOM   1600  C   GLY A 220       5.802  21.779  43.549  1.00 17.92           C  
-ATOM   1601  O   GLY A 220       5.155  22.518  42.795  1.00 18.96           O  
-ATOM   1602  N   THR A 221       5.194  20.900  44.363  1.00 18.76           N  
-ATOM   1603  CA  THR A 221       3.726  20.898  44.445  1.00 18.52           C  
-ATOM   1604  C   THR A 221       3.265  22.238  45.015  1.00 18.66           C  
-ATOM   1605  O   THR A 221       3.697  22.658  46.090  1.00 18.54           O  
-ATOM   1606  CB  THR A 221       3.154  19.748  45.278  1.00 17.90           C  
-ATOM   1607  OG1 THR A 221       3.742  18.509  44.850  1.00 18.32           O  
-ATOM   1608  CG2 THR A 221       1.652  19.632  45.094  1.00 17.08           C  
-ATOM   1609  N   PRO A 222       2.399  22.934  44.289  1.00 18.48           N  
-ATOM   1610  CA  PRO A 222       1.900  24.221  44.720  1.00 18.77           C  
-ATOM   1611  C   PRO A 222       0.954  24.053  45.906  1.00 20.49           C  
-ATOM   1612  O   PRO A 222       0.205  23.069  45.987  1.00 17.50           O  
-ATOM   1613  CB  PRO A 222       1.191  24.760  43.481  1.00 18.82           C  
-ATOM   1614  CG  PRO A 222       0.690  23.519  42.803  1.00 18.10           C  
-ATOM   1615  CD  PRO A 222       1.805  22.523  42.996  1.00 18.75           C  
-ATOM   1616  N   ASP A 223       0.992  25.028  46.804  1.00 20.42           N  
-ATOM   1617  CA  ASP A 223       0.157  25.008  47.993  1.00 22.89           C  
-ATOM   1618  C   ASP A 223      -0.296  26.433  48.281  1.00 21.08           C  
-ATOM   1619  O   ASP A 223      -0.037  27.297  47.443  1.00 20.43           O  
-ATOM   1620  CB  ASP A 223       0.914  24.443  49.203  1.00 26.41           C  
-ATOM   1621  CG  ASP A 223       2.201  25.190  49.500  1.00 29.05           C  
-ATOM   1622  OD1 ASP A 223       2.508  26.264  48.950  1.00 30.39           O  
-ATOM   1623  OD2 ASP A 223       2.952  24.627  50.331  1.00 31.74           O  
-ATOM   1624  N   GLU A 224      -0.888  26.683  49.441  1.00 19.37           N  
-ATOM   1625  CA  GLU A 224      -1.360  28.024  49.766  1.00 19.68           C  
-ATOM   1626  C   GLU A 224      -0.293  29.077  50.016  1.00 18.97           C  
-ATOM   1627  O   GLU A 224      -0.648  30.278  50.004  1.00 17.86           O  
-ATOM   1628  CB  GLU A 224      -2.324  27.969  50.961  1.00 20.73           C  
-ATOM   1629  CG  GLU A 224      -3.689  27.405  50.670  1.00 20.36           C  
-ATOM   1630  CD  GLU A 224      -4.564  28.189  49.730  1.00 19.80           C  
-ATOM   1631  OE1 GLU A 224      -4.531  29.425  49.772  1.00 20.33           O  
-ATOM   1632  OE2 GLU A 224      -5.323  27.599  48.925  1.00 19.48           O  
-ATOM   1633  N   VAL A 225       0.967  28.708  50.207  1.00 19.57           N  
-ATOM   1634  CA  VAL A 225       2.048  29.668  50.408  1.00 21.17           C  
-ATOM   1635  C   VAL A 225       2.446  30.383  49.114  1.00 20.93           C  
-ATOM   1636  O   VAL A 225       2.620  31.602  49.082  1.00 22.20           O  
-ATOM   1637  CB  VAL A 225       3.331  28.990  50.938  1.00 21.41           C  
-ATOM   1638  CG1 VAL A 225       4.374  30.032  51.351  1.00 21.47           C  
-ATOM   1639  CG2 VAL A 225       3.054  28.076  52.122  1.00 22.25           C  
-ATOM   1640  N   VAL A 226       2.715  29.608  48.080  1.00 21.95           N  
-ATOM   1641  CA  VAL A 226       3.143  30.137  46.792  1.00 22.84           C  
-ATOM   1642  C   VAL A 226       1.963  30.491  45.898  1.00 22.69           C  
-ATOM   1643  O   VAL A 226       2.134  31.343  45.014  1.00 22.20           O  
-ATOM   1644  CB  VAL A 226       4.122  29.185  46.086  1.00 23.73           C  
-ATOM   1645  CG1 VAL A 226       3.510  27.828  45.790  1.00 23.96           C  
-ATOM   1646  CG2 VAL A 226       4.636  29.808  44.781  1.00 25.40           C  
-ATOM   1647  N   TRP A 227       0.786  29.908  46.135  1.00 20.93           N  
-ATOM   1648  CA  TRP A 227      -0.382  30.175  45.288  1.00 19.34           C  
-ATOM   1649  C   TRP A 227      -1.660  30.247  46.119  1.00 20.11           C  
-ATOM   1650  O   TRP A 227      -2.402  29.281  46.252  1.00 19.43           O  
-ATOM   1651  CB  TRP A 227      -0.522  29.122  44.191  1.00 18.34           C  
-ATOM   1652  CG  TRP A 227      -1.499  29.333  43.069  1.00 16.54           C  
-ATOM   1653  CD1 TRP A 227      -2.406  30.336  42.925  1.00 15.50           C  
-ATOM   1654  CD2 TRP A 227      -1.655  28.491  41.899  1.00 15.94           C  
-ATOM   1655  NE1 TRP A 227      -3.114  30.175  41.759  1.00 15.44           N  
-ATOM   1656  CE2 TRP A 227      -2.671  29.050  41.109  1.00 16.17           C  
-ATOM   1657  CE3 TRP A 227      -1.018  27.329  41.448  1.00 15.61           C  
-ATOM   1658  CZ2 TRP A 227      -3.082  28.492  39.894  1.00 16.32           C  
-ATOM   1659  CZ3 TRP A 227      -1.422  26.763  40.255  1.00 15.91           C  
-ATOM   1660  CH2 TRP A 227      -2.451  27.341  39.485  1.00 16.18           C  
-ATOM   1661  N   PRO A 228      -1.941  31.413  46.690  1.00 20.39           N  
-ATOM   1662  CA  PRO A 228      -3.127  31.639  47.493  1.00 20.45           C  
-ATOM   1663  C   PRO A 228      -4.393  31.266  46.719  1.00 20.74           C  
-ATOM   1664  O   PRO A 228      -4.601  31.734  45.597  1.00 17.90           O  
-ATOM   1665  CB  PRO A 228      -3.111  33.129  47.804  1.00 19.56           C  
-ATOM   1666  CG  PRO A 228      -1.712  33.586  47.582  1.00 19.28           C  
-ATOM   1667  CD  PRO A 228      -1.101  32.635  46.596  1.00 20.68           C  
-ATOM   1668  N   GLY A 229      -5.179  30.355  47.300  1.00 20.15           N  
-ATOM   1669  CA  GLY A 229      -6.403  29.911  46.666  1.00 21.71           C  
-ATOM   1670  C   GLY A 229      -6.218  28.672  45.801  1.00 22.81           C  
-ATOM   1671  O   GLY A 229      -7.231  28.120  45.341  1.00 23.98           O  
-ATOM   1672  N   VAL A 230      -4.986  28.204  45.584  1.00 22.42           N  
-ATOM   1673  CA  VAL A 230      -4.815  27.027  44.721  1.00 23.55           C  
-ATOM   1674  C   VAL A 230      -5.635  25.843  45.206  1.00 23.96           C  
-ATOM   1675  O   VAL A 230      -6.318  25.199  44.394  1.00 23.31           O  
-ATOM   1676  CB  VAL A 230      -3.351  26.600  44.540  1.00 22.56           C  
-ATOM   1677  CG1 VAL A 230      -2.804  25.904  45.773  1.00 21.31           C  
-ATOM   1678  CG2 VAL A 230      -3.214  25.670  43.338  1.00 23.10           C  
-ATOM   1679  N   THR A 231      -5.655  25.565  46.513  1.00 24.82           N  
-ATOM   1680  CA  THR A 231      -6.345  24.409  47.071  1.00 24.70           C  
-ATOM   1681  C   THR A 231      -7.857  24.433  46.925  1.00 26.09           C  
-ATOM   1682  O   THR A 231      -8.509  23.394  47.088  1.00 26.66           O  
-ATOM   1683  CB  THR A 231      -5.934  24.111  48.526  1.00 24.30           C  
-ATOM   1684  OG1 THR A 231      -6.357  25.129  49.438  1.00 23.28           O  
-ATOM   1685  CG2 THR A 231      -4.418  23.956  48.611  1.00 24.75           C  
-ATOM   1686  N   SER A 232      -8.457  25.538  46.530  1.00 27.75           N  
-ATOM   1687  CA  SER A 232      -9.867  25.683  46.258  1.00 29.83           C  
-ATOM   1688  C   SER A 232     -10.217  25.397  44.798  1.00 29.91           C  
-ATOM   1689  O   SER A 232     -11.402  25.246  44.478  1.00 30.40           O  
-ATOM   1690  CB  SER A 232     -10.341  27.113  46.559  1.00 30.80           C  
-ATOM   1691  OG  SER A 232     -10.462  27.335  47.954  1.00 31.92           O  
-ATOM   1692  N   MET A 233      -9.206  25.404  43.931  1.00 28.80           N  
-ATOM   1693  CA  MET A 233      -9.441  25.203  42.500  1.00 28.51           C  
-ATOM   1694  C   MET A 233     -10.223  23.919  42.238  1.00 26.75           C  
-ATOM   1695  O   MET A 233     -10.066  22.914  42.921  1.00 23.49           O  
-ATOM   1696  CB  MET A 233      -8.095  25.208  41.777  1.00 29.86           C  
-ATOM   1697  CG  MET A 233      -7.331  26.517  41.966  1.00 32.23           C  
-ATOM   1698  SD  MET A 233      -7.013  27.330  40.399  1.00 35.73           S  
-ATOM   1699  CE  MET A 233      -8.694  27.500  39.796  1.00 34.58           C  
-ATOM   1700  N   PRO A 234     -11.057  23.935  41.204  1.00 26.55           N  
-ATOM   1701  CA  PRO A 234     -11.926  22.815  40.865  1.00 25.98           C  
-ATOM   1702  C   PRO A 234     -11.323  21.430  40.884  1.00 24.62           C  
-ATOM   1703  O   PRO A 234     -11.882  20.517  41.496  1.00 23.73           O  
-ATOM   1704  CB  PRO A 234     -12.421  23.180  39.462  1.00 26.45           C  
-ATOM   1705  CG  PRO A 234     -12.488  24.665  39.486  1.00 26.33           C  
-ATOM   1706  CD  PRO A 234     -11.346  25.124  40.363  1.00 26.37           C  
-ATOM   1707  N   ASP A 235     -10.195  21.205  40.220  1.00 23.24           N  
-ATOM   1708  CA  ASP A 235      -9.586  19.885  40.117  1.00 22.65           C  
-ATOM   1709  C   ASP A 235      -8.425  19.663  41.081  1.00 21.61           C  
-ATOM   1710  O   ASP A 235      -7.676  18.699  40.969  1.00 18.92           O  
-ATOM   1711  CB  ASP A 235      -9.145  19.618  38.670  1.00 22.02           C  
-ATOM   1712  CG  ASP A 235     -10.290  19.815  37.694  1.00 23.08           C  
-ATOM   1713  OD1 ASP A 235     -11.443  19.564  38.087  1.00 22.92           O  
-ATOM   1714  OD2 ASP A 235     -10.065  20.225  36.536  1.00 23.84           O  
-ATOM   1715  N   TYR A 236      -8.244  20.574  42.035  1.00 21.87           N  
-ATOM   1716  CA  TYR A 236      -7.170  20.409  43.010  1.00 21.93           C  
-ATOM   1717  C   TYR A 236      -7.536  19.259  43.956  1.00 20.83           C  
-ATOM   1718  O   TYR A 236      -8.688  19.168  44.383  1.00 20.63           O  
-ATOM   1719  CB  TYR A 236      -6.948  21.702  43.801  1.00 23.15           C  
-ATOM   1720  CG  TYR A 236      -5.867  21.519  44.849  1.00 26.21           C  
-ATOM   1721  CD1 TYR A 236      -4.528  21.727  44.573  1.00 27.49           C  
-ATOM   1722  CD2 TYR A 236      -6.216  21.084  46.119  1.00 27.87           C  
-ATOM   1723  CE1 TYR A 236      -3.553  21.533  45.540  1.00 28.97           C  
-ATOM   1724  CE2 TYR A 236      -5.264  20.886  47.100  1.00 28.74           C  
-ATOM   1725  CZ  TYR A 236      -3.942  21.106  46.795  1.00 29.84           C  
-ATOM   1726  OH  TYR A 236      -3.010  20.899  47.790  1.00 32.51           O  
-ATOM   1727  N   LYS A 237      -6.569  18.426  44.292  1.00 19.92           N  
-ATOM   1728  CA  LYS A 237      -6.785  17.319  45.222  1.00 20.90           C  
-ATOM   1729  C   LYS A 237      -5.772  17.350  46.359  1.00 19.96           C  
-ATOM   1730  O   LYS A 237      -4.569  17.228  46.135  1.00 19.21           O  
-ATOM   1731  CB  LYS A 237      -6.649  15.969  44.513  1.00 20.73           C  
-ATOM   1732  CG  LYS A 237      -7.457  15.708  43.269  1.00 20.71           C  
-ATOM   1733  CD  LYS A 237      -8.945  15.615  43.542  1.00 21.12           C  
-ATOM   1734  CE  LYS A 237      -9.687  15.275  42.246  1.00 22.12           C  
-ATOM   1735  NZ  LYS A 237     -10.802  16.240  42.044  1.00 22.48           N  
-ATOM   1736  N   PRO A 238      -6.241  17.341  47.606  1.00 21.40           N  
-ATOM   1737  CA  PRO A 238      -5.402  17.268  48.788  1.00 21.43           C  
-ATOM   1738  C   PRO A 238      -4.467  16.076  48.761  1.00 22.14           C  
-ATOM   1739  O   PRO A 238      -3.346  16.128  49.279  1.00 23.53           O  
-ATOM   1740  CB  PRO A 238      -6.379  17.172  49.951  1.00 22.22           C  
-ATOM   1741  CG  PRO A 238      -7.682  17.697  49.444  1.00 21.47           C  
-ATOM   1742  CD  PRO A 238      -7.684  17.442  47.964  1.00 21.29           C  
-ATOM   1743  N   SER A 239      -4.867  14.979  48.120  1.00 21.82           N  
-ATOM   1744  CA  SER A 239      -4.066  13.792  47.952  1.00 22.77           C  
-ATOM   1745  C   SER A 239      -2.977  13.888  46.886  1.00 23.65           C  
-ATOM   1746  O   SER A 239      -2.318  12.860  46.661  1.00 24.48           O  
-ATOM   1747  CB  SER A 239      -5.000  12.603  47.624  1.00 21.49           C  
-ATOM   1748  OG  SER A 239      -5.802  12.926  46.493  1.00 19.52           O  
-ATOM   1749  N   PHE A 240      -2.767  15.018  46.217  1.00 24.38           N  
-ATOM   1750  CA  PHE A 240      -1.704  15.142  45.224  1.00 24.81           C  
-ATOM   1751  C   PHE A 240      -0.367  14.910  45.937  1.00 26.02           C  
-ATOM   1752  O   PHE A 240      -0.165  15.486  47.011  1.00 24.02           O  
-ATOM   1753  CB  PHE A 240      -1.612  16.552  44.637  1.00 23.40           C  
-ATOM   1754  CG  PHE A 240      -2.588  16.968  43.579  1.00 22.43           C  
-ATOM   1755  CD1 PHE A 240      -3.238  16.057  42.771  1.00 21.43           C  
-ATOM   1756  CD2 PHE A 240      -2.842  18.329  43.386  1.00 21.54           C  
-ATOM   1757  CE1 PHE A 240      -4.130  16.471  41.808  1.00 21.05           C  
-ATOM   1758  CE2 PHE A 240      -3.737  18.748  42.422  1.00 20.65           C  
-ATOM   1759  CZ  PHE A 240      -4.380  17.818  41.641  1.00 20.82           C  
-ATOM   1760  N   PRO A 241       0.511  14.107  45.370  1.00 26.82           N  
-ATOM   1761  CA  PRO A 241       1.821  13.876  45.959  1.00 29.12           C  
-ATOM   1762  C   PRO A 241       2.524  15.198  46.220  1.00 32.48           C  
-ATOM   1763  O   PRO A 241       2.330  16.159  45.462  1.00 31.84           O  
-ATOM   1764  CB  PRO A 241       2.550  13.066  44.901  1.00 28.50           C  
-ATOM   1765  CG  PRO A 241       1.468  12.387  44.131  1.00 27.44           C  
-ATOM   1766  CD  PRO A 241       0.339  13.396  44.083  1.00 27.66           C  
-ATOM   1767  N   LYS A 242       3.349  15.269  47.259  1.00 36.75           N  
-ATOM   1768  CA  LYS A 242       4.060  16.502  47.583  1.00 42.25           C  
-ATOM   1769  C   LYS A 242       5.530  16.479  47.174  1.00 40.81           C  
-ATOM   1770  O   LYS A 242       6.362  16.016  47.955  1.00 39.64           O  
-ATOM   1771  CB  LYS A 242       3.966  16.778  49.088  1.00 48.00           C  
-ATOM   1772  CG  LYS A 242       2.553  16.767  49.649  1.00 54.31           C  
-ATOM   1773  CD  LYS A 242       2.102  18.154  50.080  1.00 59.90           C  
-ATOM   1774  CE  LYS A 242       0.641  18.160  50.495  1.00 63.62           C  
-ATOM   1775  NZ  LYS A 242       0.468  17.844  51.943  1.00 64.61           N  
-ATOM   1776  N   TRP A 243       5.847  16.962  45.981  1.00 40.25           N  
-ATOM   1777  CA  TRP A 243       7.212  17.016  45.482  1.00 40.04           C  
-ATOM   1778  C   TRP A 243       7.868  18.342  45.870  1.00 39.73           C  
-ATOM   1779  O   TRP A 243       7.177  19.327  46.117  1.00 37.94           O  
-ATOM   1780  CB  TRP A 243       7.230  16.870  43.963  1.00 40.60           C  
-ATOM   1781  CG  TRP A 243       6.915  15.521  43.397  1.00 41.12           C  
-ATOM   1782  CD1 TRP A 243       7.764  14.452  43.318  1.00 41.48           C  
-ATOM   1783  CD2 TRP A 243       5.684  15.096  42.803  1.00 41.16           C  
-ATOM   1784  NE1 TRP A 243       7.131  13.388  42.727  1.00 41.67           N  
-ATOM   1785  CE2 TRP A 243       5.851  13.755  42.402  1.00 41.51           C  
-ATOM   1786  CE3 TRP A 243       4.451  15.713  42.578  1.00 41.13           C  
-ATOM   1787  CZ2 TRP A 243       4.836  13.027  41.784  1.00 41.57           C  
-ATOM   1788  CZ3 TRP A 243       3.442  14.993  41.971  1.00 40.82           C  
-ATOM   1789  CH2 TRP A 243       3.644  13.660  41.583  1.00 41.36           C  
-ATOM   1790  N   ALA A 244       9.196  18.383  45.900  1.00 40.67           N  
-ATOM   1791  CA  ALA A 244       9.915  19.624  46.209  1.00 41.88           C  
-ATOM   1792  C   ALA A 244      10.414  20.282  44.927  1.00 41.99           C  
-ATOM   1793  O   ALA A 244      10.632  19.593  43.931  1.00 41.94           O  
-ATOM   1794  CB  ALA A 244      11.078  19.329  47.144  1.00 41.67           C  
-ATOM   1795  N   ARG A 245      10.567  21.596  44.945  1.00 43.67           N  
-ATOM   1796  CA  ARG A 245      11.025  22.372  43.798  1.00 45.56           C  
-ATOM   1797  C   ARG A 245      12.483  22.090  43.475  1.00 47.41           C  
-ATOM   1798  O   ARG A 245      13.274  21.992  44.416  1.00 47.34           O  
-ATOM   1799  CB  ARG A 245      10.849  23.869  44.104  1.00 45.38           C  
-ATOM   1800  CG  ARG A 245      11.292  24.831  43.018  1.00 43.94           C  
-ATOM   1801  CD  ARG A 245      10.850  26.262  43.275  1.00 45.39           C  
-ATOM   1802  NE  ARG A 245      11.233  27.185  42.215  1.00 45.38           N  
-ATOM   1803  CZ  ARG A 245      10.413  27.723  41.313  1.00 44.51           C  
-ATOM   1804  NH1 ARG A 245       9.113  27.442  41.308  1.00 46.73           N  
-ATOM   1805  NH2 ARG A 245      10.908  28.562  40.406  1.00 46.36           N  
-ATOM   1806  N   GLN A 246      12.842  21.966  42.206  1.00 51.58           N  
-ATOM   1807  CA  GLN A 246      14.232  21.790  41.805  1.00 55.28           C  
-ATOM   1808  C   GLN A 246      14.790  23.176  41.474  1.00 53.37           C  
-ATOM   1809  O   GLN A 246      13.996  24.111  41.350  1.00 52.64           O  
-ATOM   1810  CB  GLN A 246      14.393  20.895  40.584  1.00 61.88           C  
-ATOM   1811  CG  GLN A 246      13.657  19.570  40.636  1.00 69.74           C  
-ATOM   1812  CD  GLN A 246      14.362  18.577  41.537  1.00 72.95           C  
-ATOM   1813  OE1 GLN A 246      15.328  17.919  41.141  1.00 76.20           O  
-ATOM   1814  NE2 GLN A 246      13.885  18.462  42.773  1.00 76.04           N  
-ATOM   1815  N   ASP A 247      16.097  23.305  41.293  1.00 52.26           N  
-ATOM   1816  CA  ASP A 247      16.657  24.607  40.940  1.00 50.64           C  
-ATOM   1817  C   ASP A 247      16.571  24.788  39.428  1.00 48.07           C  
-ATOM   1818  O   ASP A 247      16.545  23.793  38.708  1.00 48.37           O  
-ATOM   1819  CB  ASP A 247      18.099  24.775  41.389  1.00 53.76           C  
-ATOM   1820  CG  ASP A 247      18.440  24.163  42.725  1.00 55.38           C  
-ATOM   1821  OD1 ASP A 247      17.529  23.813  43.506  1.00 56.69           O  
-ATOM   1822  OD2 ASP A 247      19.654  24.034  43.002  1.00 56.66           O  
-ATOM   1823  N   PHE A 248      16.616  26.027  38.965  1.00 44.94           N  
-ATOM   1824  CA  PHE A 248      16.583  26.356  37.552  1.00 42.83           C  
-ATOM   1825  C   PHE A 248      17.943  26.146  36.906  1.00 40.42           C  
-ATOM   1826  O   PHE A 248      18.085  25.988  35.692  1.00 40.21           O  
-ATOM   1827  CB  PHE A 248      16.116  27.807  37.334  1.00 43.46           C  
-ATOM   1828  CG  PHE A 248      14.643  27.923  37.078  1.00 44.06           C  
-ATOM   1829  CD1 PHE A 248      13.731  27.323  37.934  1.00 44.27           C  
-ATOM   1830  CD2 PHE A 248      14.166  28.611  35.978  1.00 44.08           C  
-ATOM   1831  CE1 PHE A 248      12.374  27.417  37.703  1.00 44.49           C  
-ATOM   1832  CE2 PHE A 248      12.808  28.703  35.743  1.00 44.60           C  
-ATOM   1833  CZ  PHE A 248      11.911  28.108  36.605  1.00 44.22           C  
-ATOM   1834  N   SER A 249      18.977  26.066  37.755  1.00 37.79           N  
-ATOM   1835  CA  SER A 249      20.328  25.795  37.271  1.00 34.47           C  
-ATOM   1836  C   SER A 249      20.382  24.370  36.722  1.00 31.53           C  
-ATOM   1837  O   SER A 249      21.133  24.126  35.786  1.00 30.18           O  
-ATOM   1838  CB  SER A 249      21.372  26.061  38.346  1.00 34.17           C  
-ATOM   1839  OG  SER A 249      21.348  25.133  39.403  1.00 32.87           O  
-ATOM   1840  N   LYS A 250      19.554  23.478  37.259  1.00 30.22           N  
-ATOM   1841  CA  LYS A 250      19.425  22.127  36.752  1.00 29.79           C  
-ATOM   1842  C   LYS A 250      18.383  22.011  35.638  1.00 26.91           C  
-ATOM   1843  O   LYS A 250      18.379  21.007  34.919  1.00 24.87           O  
-ATOM   1844  CB  LYS A 250      19.005  21.155  37.865  1.00 33.06           C  
-ATOM   1845  CG  LYS A 250      19.263  19.699  37.520  1.00 35.90           C  
-ATOM   1846  CD  LYS A 250      18.456  18.758  38.398  1.00 38.63           C  
-ATOM   1847  CE  LYS A 250      19.149  17.404  38.461  1.00 40.51           C  
-ATOM   1848  NZ  LYS A 250      18.214  16.371  39.011  1.00 40.74           N  
-ATOM   1849  N   VAL A 251      17.472  22.982  35.572  1.00 23.16           N  
-ATOM   1850  CA  VAL A 251      16.375  22.919  34.620  1.00 22.59           C  
-ATOM   1851  C   VAL A 251      16.731  23.460  33.239  1.00 22.03           C  
-ATOM   1852  O   VAL A 251      16.441  22.825  32.216  1.00 20.26           O  
-ATOM   1853  CB  VAL A 251      15.114  23.618  35.170  1.00 23.82           C  
-ATOM   1854  CG1 VAL A 251      13.944  23.552  34.193  1.00 23.32           C  
-ATOM   1855  CG2 VAL A 251      14.674  23.002  36.500  1.00 23.53           C  
-ATOM   1856  N   VAL A 252      17.424  24.601  33.154  1.00 21.19           N  
-ATOM   1857  CA  VAL A 252      17.781  25.156  31.853  1.00 21.96           C  
-ATOM   1858  C   VAL A 252      19.233  25.539  31.649  1.00 23.05           C  
-ATOM   1859  O   VAL A 252      19.516  26.660  31.233  1.00 23.60           O  
-ATOM   1860  CB  VAL A 252      16.905  26.368  31.438  1.00 20.80           C  
-ATOM   1861  CG1 VAL A 252      15.514  25.927  31.020  1.00 19.04           C  
-ATOM   1862  CG2 VAL A 252      16.862  27.434  32.527  1.00 19.42           C  
-ATOM   1863  N   PRO A 253      20.169  24.613  31.868  1.00 23.52           N  
-ATOM   1864  CA  PRO A 253      21.572  24.877  31.566  1.00 24.69           C  
-ATOM   1865  C   PRO A 253      21.821  24.882  30.101  1.00 25.60           C  
-ATOM   1866  O   PRO A 253      21.073  24.067  29.617  1.00 25.50           O  
-ATOM   1867  CB  PRO A 253      22.333  23.780  32.296  1.00 24.47           C  
-ATOM   1868  CG  PRO A 253      21.364  22.661  32.438  1.00 24.25           C  
-ATOM   1869  CD  PRO A 253      19.975  23.238  32.329  1.00 22.83           C  
-ATOM   1870  N   PRO A 254      22.669  25.670  29.509  1.00 27.90           N  
-ATOM   1871  CA  PRO A 254      23.564  26.640  30.055  1.00 27.72           C  
-ATOM   1872  C   PRO A 254      23.058  28.074  30.110  1.00 26.62           C  
-ATOM   1873  O   PRO A 254      23.881  29.004  30.126  1.00 28.04           O  
-ATOM   1874  CB  PRO A 254      24.818  26.512  29.184  1.00 28.89           C  
-ATOM   1875  CG  PRO A 254      24.189  26.446  27.822  1.00 28.44           C  
-ATOM   1876  CD  PRO A 254      22.943  25.672  28.076  1.00 28.06           C  
-ATOM   1877  N   LEU A 255      21.744  28.279  30.190  1.00 23.51           N  
-ATOM   1878  CA  LEU A 255      21.166  29.606  30.192  1.00 20.77           C  
-ATOM   1879  C   LEU A 255      21.768  30.507  31.266  1.00 20.31           C  
-ATOM   1880  O   LEU A 255      21.864  30.066  32.414  1.00 18.95           O  
-ATOM   1881  CB  LEU A 255      19.645  29.564  30.384  1.00 19.86           C  
-ATOM   1882  CG  LEU A 255      18.876  30.854  30.085  1.00 18.84           C  
-ATOM   1883  CD1 LEU A 255      19.170  31.349  28.670  1.00 18.14           C  
-ATOM   1884  CD2 LEU A 255      17.378  30.627  30.218  1.00 18.59           C  
-ATOM   1885  N   ASP A 256      22.101  31.739  30.883  1.00 18.13           N  
-ATOM   1886  CA  ASP A 256      22.671  32.671  31.841  1.00 18.19           C  
-ATOM   1887  C   ASP A 256      21.636  33.130  32.869  1.00 17.21           C  
-ATOM   1888  O   ASP A 256      20.443  32.970  32.693  1.00 15.54           O  
-ATOM   1889  CB  ASP A 256      23.309  33.853  31.107  1.00 17.85           C  
-ATOM   1890  CG  ASP A 256      22.292  34.705  30.386  1.00 17.10           C  
-ATOM   1891  OD1 ASP A 256      21.477  35.361  31.054  1.00 14.70           O  
-ATOM   1892  OD2 ASP A 256      22.346  34.725  29.122  1.00 17.73           O  
-ATOM   1893  N   GLU A 257      22.101  33.753  33.945  1.00 17.82           N  
-ATOM   1894  CA  GLU A 257      21.281  34.229  35.050  1.00 18.65           C  
-ATOM   1895  C   GLU A 257      20.165  35.181  34.654  1.00 17.51           C  
-ATOM   1896  O   GLU A 257      19.054  35.059  35.195  1.00 17.22           O  
-ATOM   1897  CB  GLU A 257      22.178  34.885  36.102  1.00 19.52           C  
-ATOM   1898  CG  GLU A 257      21.557  35.280  37.414  1.00 21.60           C  
-ATOM   1899  CD  GLU A 257      20.463  34.401  37.964  1.00 23.42           C  
-ATOM   1900  OE1 GLU A 257      20.596  33.153  38.002  1.00 24.09           O  
-ATOM   1901  OE2 GLU A 257      19.429  34.974  38.378  1.00 23.10           O  
-ATOM   1902  N   ASP A 258      20.414  36.097  33.718  1.00 17.08           N  
-ATOM   1903  CA  ASP A 258      19.365  37.011  33.254  1.00 15.96           C  
-ATOM   1904  C   ASP A 258      18.233  36.193  32.637  1.00 15.06           C  
-ATOM   1905  O   ASP A 258      17.063  36.313  32.993  1.00 14.31           O  
-ATOM   1906  CB  ASP A 258      19.916  38.006  32.237  1.00 16.41           C  
-ATOM   1907  CG  ASP A 258      20.553  39.235  32.860  1.00 17.60           C  
-ATOM   1908  OD1 ASP A 258      20.413  39.482  34.075  1.00 17.08           O  
-ATOM   1909  OD2 ASP A 258      21.233  39.975  32.111  1.00 17.16           O  
-ATOM   1910  N   GLY A 259      18.593  35.284  31.714  1.00 14.51           N  
-ATOM   1911  CA  GLY A 259      17.594  34.381  31.139  1.00 13.54           C  
-ATOM   1912  C   GLY A 259      16.872  33.543  32.197  1.00 13.05           C  
-ATOM   1913  O   GLY A 259      15.658  33.299  32.071  1.00 12.55           O  
-ATOM   1914  N   ARG A 260      17.585  33.042  33.198  1.00 13.63           N  
-ATOM   1915  CA  ARG A 260      16.967  32.216  34.249  1.00 16.09           C  
-ATOM   1916  C   ARG A 260      16.030  33.012  35.153  1.00 14.53           C  
-ATOM   1917  O   ARG A 260      14.991  32.545  35.585  1.00 14.37           O  
-ATOM   1918  CB  ARG A 260      18.015  31.529  35.137  1.00 18.63           C  
-ATOM   1919  CG  ARG A 260      18.622  30.300  34.439  1.00 22.39           C  
-ATOM   1920  CD  ARG A 260      19.475  29.499  35.418  1.00 26.92           C  
-ATOM   1921  NE  ARG A 260      20.809  30.050  35.543  1.00 31.97           N  
-ATOM   1922  CZ  ARG A 260      21.474  30.281  36.665  1.00 33.62           C  
-ATOM   1923  NH1 ARG A 260      20.974  30.022  37.860  1.00 36.80           N  
-ATOM   1924  NH2 ARG A 260      22.693  30.796  36.594  1.00 35.66           N  
-ATOM   1925  N   SER A 261      16.435  34.223  35.500  1.00 13.26           N  
-ATOM   1926  CA  SER A 261      15.589  35.143  36.246  1.00 13.34           C  
-ATOM   1927  C   SER A 261      14.325  35.441  35.435  1.00 13.31           C  
-ATOM   1928  O   SER A 261      13.244  35.558  36.021  1.00 12.45           O  
-ATOM   1929  CB  SER A 261      16.361  36.415  36.526  1.00 14.01           C  
-ATOM   1930  OG  SER A 261      15.528  37.539  36.611  1.00 13.55           O  
-ATOM   1931  N   LEU A 262      14.465  35.604  34.118  1.00 11.32           N  
-ATOM   1932  CA  LEU A 262      13.279  35.870  33.299  1.00 11.73           C  
-ATOM   1933  C   LEU A 262      12.364  34.659  33.256  1.00 10.43           C  
-ATOM   1934  O   LEU A 262      11.165  34.721  33.539  1.00 10.92           O  
-ATOM   1935  CB  LEU A 262      13.624  36.309  31.864  1.00 11.53           C  
-ATOM   1936  CG  LEU A 262      12.377  36.385  30.956  1.00 12.48           C  
-ATOM   1937  CD1 LEU A 262      11.358  37.392  31.476  1.00 10.42           C  
-ATOM   1938  CD2 LEU A 262      12.762  36.768  29.529  1.00 12.90           C  
-ATOM   1939  N   LEU A 263      12.938  33.501  32.928  1.00 10.47           N  
-ATOM   1940  CA  LEU A 263      12.149  32.286  32.829  1.00 11.74           C  
-ATOM   1941  C   LEU A 263      11.446  31.968  34.143  1.00 12.48           C  
-ATOM   1942  O   LEU A 263      10.248  31.641  34.176  1.00 11.45           O  
-ATOM   1943  CB  LEU A 263      13.040  31.109  32.400  1.00 11.22           C  
-ATOM   1944  CG  LEU A 263      12.306  29.759  32.354  1.00 13.55           C  
-ATOM   1945  CD1 LEU A 263      11.232  29.770  31.269  1.00 13.92           C  
-ATOM   1946  CD2 LEU A 263      13.302  28.630  32.162  1.00 13.21           C  
-ATOM   1947  N   SER A 264      12.173  32.077  35.260  1.00 12.62           N  
-ATOM   1948  CA  SER A 264      11.510  31.795  36.542  1.00 16.29           C  
-ATOM   1949  C   SER A 264      10.310  32.695  36.768  1.00 15.95           C  
-ATOM   1950  O   SER A 264       9.319  32.216  37.317  1.00 16.72           O  
-ATOM   1951  CB  SER A 264      12.480  31.877  37.726  1.00 17.05           C  
-ATOM   1952  OG  SER A 264      12.897  33.234  37.887  1.00 20.04           O  
-ATOM   1953  N   GLN A 265      10.328  33.968  36.347  1.00 16.27           N  
-ATOM   1954  CA  GLN A 265       9.162  34.825  36.562  1.00 16.55           C  
-ATOM   1955  C   GLN A 265       7.999  34.522  35.638  1.00 15.54           C  
-ATOM   1956  O   GLN A 265       6.822  34.744  35.933  1.00 16.43           O  
-ATOM   1957  CB  GLN A 265       9.610  36.292  36.407  1.00 16.90           C  
-ATOM   1958  CG  GLN A 265      10.619  36.596  37.515  1.00 20.41           C  
-ATOM   1959  CD  GLN A 265      11.207  37.978  37.349  1.00 20.88           C  
-ATOM   1960  OE1 GLN A 265      10.490  38.943  37.551  1.00 22.81           O  
-ATOM   1961  NE2 GLN A 265      12.480  38.061  36.992  1.00 21.69           N  
-ATOM   1962  N   MET A 266       8.301  33.994  34.453  1.00 14.00           N  
-ATOM   1963  CA  MET A 266       7.287  33.561  33.492  1.00 11.55           C  
-ATOM   1964  C   MET A 266       6.653  32.253  33.971  1.00 12.53           C  
-ATOM   1965  O   MET A 266       5.609  31.825  33.461  1.00 10.76           O  
-ATOM   1966  CB  MET A 266       7.970  33.350  32.136  1.00  9.80           C  
-ATOM   1967  CG  MET A 266       8.595  34.605  31.532  1.00  9.52           C  
-ATOM   1968  SD  MET A 266       9.373  34.248  29.920  1.00 11.19           S  
-ATOM   1969  CE  MET A 266       7.906  34.296  28.898  1.00 11.63           C  
-ATOM   1970  N   LEU A 267       7.308  31.554  34.897  1.00 13.16           N  
-ATOM   1971  CA  LEU A 267       6.798  30.269  35.386  1.00 14.04           C  
-ATOM   1972  C   LEU A 267       6.296  30.308  36.822  1.00 15.07           C  
-ATOM   1973  O   LEU A 267       6.149  29.233  37.428  1.00 15.11           O  
-ATOM   1974  CB  LEU A 267       7.831  29.140  35.215  1.00 11.88           C  
-ATOM   1975  CG  LEU A 267       8.228  28.764  33.780  1.00 13.97           C  
-ATOM   1976  CD1 LEU A 267       9.319  27.681  33.754  1.00 11.88           C  
-ATOM   1977  CD2 LEU A 267       7.055  28.314  32.933  1.00 12.45           C  
-ATOM   1978  N   HIS A 268       5.998  31.483  37.373  1.00 16.32           N  
-ATOM   1979  CA  HIS A 268       5.388  31.543  38.708  1.00 18.00           C  
-ATOM   1980  C   HIS A 268       4.043  30.812  38.665  1.00 16.12           C  
-ATOM   1981  O   HIS A 268       3.306  30.846  37.671  1.00 13.53           O  
-ATOM   1982  CB  HIS A 268       5.161  32.983  39.184  1.00 20.63           C  
-ATOM   1983  CG  HIS A 268       6.355  33.631  39.817  1.00 24.58           C  
-ATOM   1984  ND1 HIS A 268       6.548  35.001  39.824  1.00 25.98           N  
-ATOM   1985  CD2 HIS A 268       7.450  33.115  40.435  1.00 25.66           C  
-ATOM   1986  CE1 HIS A 268       7.693  35.306  40.418  1.00 25.25           C  
-ATOM   1987  NE2 HIS A 268       8.261  34.174  40.786  1.00 26.15           N  
-ATOM   1988  N   TYR A 269       3.687  30.142  39.756  1.00 16.19           N  
-ATOM   1989  CA  TYR A 269       2.456  29.380  39.848  1.00 16.14           C  
-ATOM   1990  C   TYR A 269       1.252  30.311  39.865  1.00 17.00           C  
-ATOM   1991  O   TYR A 269       0.252  30.130  39.159  1.00 17.31           O  
-ATOM   1992  CB  TYR A 269       2.450  28.462  41.075  1.00 16.08           C  
-ATOM   1993  CG  TYR A 269       2.950  27.056  40.884  1.00 15.41           C  
-ATOM   1994  CD1 TYR A 269       2.314  26.180  40.010  1.00 15.60           C  
-ATOM   1995  CD2 TYR A 269       4.041  26.571  41.589  1.00 16.16           C  
-ATOM   1996  CE1 TYR A 269       2.755  24.883  39.842  1.00 16.41           C  
-ATOM   1997  CE2 TYR A 269       4.494  25.268  41.427  1.00 14.93           C  
-ATOM   1998  CZ  TYR A 269       3.851  24.433  40.552  1.00 15.65           C  
-ATOM   1999  OH  TYR A 269       4.290  23.144  40.378  1.00 15.36           O  
-ATOM   2000  N   ASP A 270       1.328  31.340  40.704  1.00 18.03           N  
-ATOM   2001  CA  ASP A 270       0.218  32.281  40.821  1.00 19.36           C  
-ATOM   2002  C   ASP A 270       0.168  33.188  39.593  1.00 19.65           C  
-ATOM   2003  O   ASP A 270       1.052  34.019  39.371  1.00 17.98           O  
-ATOM   2004  CB  ASP A 270       0.381  33.085  42.108  1.00 20.52           C  
-ATOM   2005  CG  ASP A 270      -0.784  34.000  42.427  1.00 21.45           C  
-ATOM   2006  OD1 ASP A 270      -1.572  34.387  41.540  1.00 20.76           O  
-ATOM   2007  OD2 ASP A 270      -0.887  34.365  43.623  1.00 21.95           O  
-ATOM   2008  N   PRO A 271      -0.940  33.123  38.863  1.00 20.34           N  
-ATOM   2009  CA  PRO A 271      -1.139  33.893  37.646  1.00 20.52           C  
-ATOM   2010  C   PRO A 271      -0.994  35.378  37.879  1.00 20.64           C  
-ATOM   2011  O   PRO A 271      -0.433  36.113  37.064  1.00 20.54           O  
-ATOM   2012  CB  PRO A 271      -2.550  33.515  37.188  1.00 20.88           C  
-ATOM   2013  CG  PRO A 271      -2.746  32.144  37.729  1.00 20.64           C  
-ATOM   2014  CD  PRO A 271      -2.065  32.175  39.079  1.00 20.23           C  
-ATOM   2015  N   ASN A 272      -1.423  35.850  39.046  1.00 20.77           N  
-ATOM   2016  CA  ASN A 272      -1.313  37.240  39.444  1.00 21.05           C  
-ATOM   2017  C   ASN A 272       0.097  37.653  39.828  1.00 21.17           C  
-ATOM   2018  O   ASN A 272       0.363  38.860  39.957  1.00 21.47           O  
-ATOM   2019  CB  ASN A 272      -2.299  37.521  40.597  1.00 21.78           C  
-ATOM   2020  CG  ASN A 272      -3.724  37.316  40.108  1.00 22.78           C  
-ATOM   2021  OD1 ASN A 272      -4.270  38.162  39.397  1.00 23.63           O  
-ATOM   2022  ND2 ASN A 272      -4.320  36.189  40.456  1.00 23.90           N  
-ATOM   2023  N   LYS A 273       1.014  36.726  39.968  1.00 19.87           N  
-ATOM   2024  CA  LYS A 273       2.414  36.938  40.235  1.00 21.10           C  
-ATOM   2025  C   LYS A 273       3.260  36.782  38.956  1.00 18.73           C  
-ATOM   2026  O   LYS A 273       4.295  37.433  38.818  1.00 17.88           O  
-ATOM   2027  CB  LYS A 273       2.931  35.958  41.293  1.00 25.36           C  
-ATOM   2028  CG  LYS A 273       2.418  36.186  42.713  1.00 30.28           C  
-ATOM   2029  CD  LYS A 273       3.437  35.684  43.724  1.00 34.28           C  
-ATOM   2030  CE  LYS A 273       2.832  35.264  45.052  1.00 36.18           C  
-ATOM   2031  NZ  LYS A 273       2.287  33.886  45.021  1.00 37.65           N  
-ATOM   2032  N   ARG A 274       2.827  35.930  38.042  1.00 14.82           N  
-ATOM   2033  CA  ARG A 274       3.498  35.708  36.767  1.00 12.70           C  
-ATOM   2034  C   ARG A 274       3.778  37.027  36.047  1.00 12.34           C  
-ATOM   2035  O   ARG A 274       2.893  37.865  35.959  1.00 11.50           O  
-ATOM   2036  CB  ARG A 274       2.635  34.820  35.870  1.00 11.32           C  
-ATOM   2037  CG  ARG A 274       3.420  33.855  35.008  1.00 12.08           C  
-ATOM   2038  CD  ARG A 274       2.514  32.837  34.328  1.00 11.04           C  
-ATOM   2039  NE  ARG A 274       1.975  31.908  35.319  1.00 10.01           N  
-ATOM   2040  CZ  ARG A 274       0.839  31.240  35.189  1.00 10.69           C  
-ATOM   2041  NH1 ARG A 274       0.121  31.370  34.066  1.00 11.00           N  
-ATOM   2042  NH2 ARG A 274       0.470  30.433  36.178  1.00 11.04           N  
-ATOM   2043  N   ILE A 275       5.016  37.238  35.590  1.00 11.35           N  
-ATOM   2044  CA  ILE A 275       5.339  38.488  34.910  1.00 12.43           C  
-ATOM   2045  C   ILE A 275       4.418  38.694  33.709  1.00 11.67           C  
-ATOM   2046  O   ILE A 275       3.933  37.739  33.088  1.00 11.60           O  
-ATOM   2047  CB  ILE A 275       6.820  38.509  34.499  1.00 13.40           C  
-ATOM   2048  CG1 ILE A 275       7.295  39.937  34.180  1.00 15.30           C  
-ATOM   2049  CG2 ILE A 275       7.102  37.575  33.317  1.00 12.94           C  
-ATOM   2050  CD1 ILE A 275       8.810  39.993  33.956  1.00 15.38           C  
-ATOM   2051  N   SER A 276       4.119  39.943  33.395  1.00 11.41           N  
-ATOM   2052  CA  SER A 276       3.325  40.302  32.234  1.00 13.04           C  
-ATOM   2053  C   SER A 276       4.233  40.388  31.003  1.00 14.13           C  
-ATOM   2054  O   SER A 276       5.450  40.552  31.151  1.00 12.92           O  
-ATOM   2055  CB  SER A 276       2.632  41.666  32.422  1.00 13.80           C  
-ATOM   2056  OG  SER A 276       3.569  42.730  32.233  1.00 14.06           O  
-ATOM   2057  N   ALA A 277       3.621  40.379  29.816  1.00 15.64           N  
-ATOM   2058  CA  ALA A 277       4.409  40.527  28.592  1.00 17.62           C  
-ATOM   2059  C   ALA A 277       5.135  41.873  28.582  1.00 19.59           C  
-ATOM   2060  O   ALA A 277       6.318  41.942  28.248  1.00 18.57           O  
-ATOM   2061  CB  ALA A 277       3.521  40.429  27.348  1.00 15.89           C  
-ATOM   2062  N   LYS A 278       4.409  42.931  28.963  1.00 22.77           N  
-ATOM   2063  CA  LYS A 278       5.002  44.271  28.962  1.00 26.84           C  
-ATOM   2064  C   LYS A 278       6.149  44.367  29.950  1.00 24.09           C  
-ATOM   2065  O   LYS A 278       7.196  44.929  29.611  1.00 23.13           O  
-ATOM   2066  CB  LYS A 278       3.961  45.369  29.140  1.00 33.48           C  
-ATOM   2067  CG  LYS A 278       3.545  45.682  30.555  1.00 41.34           C  
-ATOM   2068  CD  LYS A 278       2.058  45.504  30.794  1.00 47.70           C  
-ATOM   2069  CE  LYS A 278       1.648  46.078  32.141  1.00 53.04           C  
-ATOM   2070  NZ  LYS A 278       1.355  47.539  32.047  1.00 52.35           N  
-ATOM   2071  N   ALA A 279       6.029  43.769  31.137  1.00 20.73           N  
-ATOM   2072  CA  ALA A 279       7.135  43.789  32.086  1.00 19.50           C  
-ATOM   2073  C   ALA A 279       8.304  42.942  31.581  1.00 17.83           C  
-ATOM   2074  O   ALA A 279       9.474  43.251  31.811  1.00 15.60           O  
-ATOM   2075  CB  ALA A 279       6.738  43.292  33.481  1.00 18.92           C  
-ATOM   2076  N   ALA A 280       7.994  41.836  30.893  1.00 16.38           N  
-ATOM   2077  CA  ALA A 280       9.014  40.958  30.358  1.00 15.31           C  
-ATOM   2078  C   ALA A 280       9.914  41.680  29.363  1.00 14.68           C  
-ATOM   2079  O   ALA A 280      11.126  41.528  29.368  1.00 13.36           O  
-ATOM   2080  CB  ALA A 280       8.351  39.766  29.648  1.00 12.88           C  
-ATOM   2081  N   LEU A 281       9.339  42.528  28.510  1.00 16.86           N  
-ATOM   2082  CA  LEU A 281      10.077  43.266  27.502  1.00 16.99           C  
-ATOM   2083  C   LEU A 281      11.136  44.181  28.096  1.00 17.74           C  
-ATOM   2084  O   LEU A 281      12.127  44.452  27.429  1.00 17.31           O  
-ATOM   2085  CB  LEU A 281       9.116  44.105  26.640  1.00 17.80           C  
-ATOM   2086  CG  LEU A 281       8.225  43.307  25.666  1.00 17.80           C  
-ATOM   2087  CD1 LEU A 281       7.122  44.196  25.122  1.00 17.26           C  
-ATOM   2088  CD2 LEU A 281       9.064  42.709  24.543  1.00 16.44           C  
-ATOM   2089  N   ALA A 282      10.942  44.632  29.329  1.00 16.92           N  
-ATOM   2090  CA  ALA A 282      11.863  45.498  30.025  1.00 18.18           C  
-ATOM   2091  C   ALA A 282      12.870  44.738  30.884  1.00 18.39           C  
-ATOM   2092  O   ALA A 282      13.726  45.378  31.511  1.00 18.94           O  
-ATOM   2093  CB  ALA A 282      11.072  46.430  30.953  1.00 17.07           C  
-ATOM   2094  N   HIS A 283      12.826  43.415  30.912  1.00 16.69           N  
-ATOM   2095  CA  HIS A 283      13.811  42.656  31.707  1.00 16.02           C  
-ATOM   2096  C   HIS A 283      15.216  42.830  31.147  1.00 16.29           C  
-ATOM   2097  O   HIS A 283      15.424  42.864  29.927  1.00 15.32           O  
-ATOM   2098  CB  HIS A 283      13.408  41.172  31.666  1.00 16.01           C  
-ATOM   2099  CG  HIS A 283      14.205  40.309  32.603  1.00 15.80           C  
-ATOM   2100  ND1 HIS A 283      15.510  39.973  32.365  1.00 15.02           N  
-ATOM   2101  CD2 HIS A 283      13.878  39.749  33.796  1.00 15.67           C  
-ATOM   2102  CE1 HIS A 283      15.963  39.224  33.369  1.00 16.14           C  
-ATOM   2103  NE2 HIS A 283      15.001  39.080  34.267  1.00 14.61           N  
-ATOM   2104  N   PRO A 284      16.247  42.868  31.993  1.00 15.63           N  
-ATOM   2105  CA  PRO A 284      17.634  43.024  31.600  1.00 14.91           C  
-ATOM   2106  C   PRO A 284      18.160  42.034  30.579  1.00 14.98           C  
-ATOM   2107  O   PRO A 284      19.114  42.336  29.871  1.00 13.24           O  
-ATOM   2108  CB  PRO A 284      18.434  42.889  32.902  1.00 14.77           C  
-ATOM   2109  CG  PRO A 284      17.459  43.281  33.959  1.00 14.94           C  
-ATOM   2110  CD  PRO A 284      16.093  42.907  33.464  1.00 14.15           C  
-ATOM   2111  N   PHE A 285      17.610  40.829  30.461  1.00 15.67           N  
-ATOM   2112  CA  PHE A 285      17.969  39.827  29.483  1.00 14.20           C  
-ATOM   2113  C   PHE A 285      17.879  40.372  28.054  1.00 14.97           C  
-ATOM   2114  O   PHE A 285      18.616  39.877  27.208  1.00 11.48           O  
-ATOM   2115  CB  PHE A 285      17.021  38.621  29.568  1.00 14.13           C  
-ATOM   2116  CG  PHE A 285      17.273  37.446  28.679  1.00 13.80           C  
-ATOM   2117  CD1 PHE A 285      18.405  36.662  28.815  1.00 14.24           C  
-ATOM   2118  CD2 PHE A 285      16.356  37.102  27.685  1.00 13.67           C  
-ATOM   2119  CE1 PHE A 285      18.630  35.551  28.015  1.00 13.66           C  
-ATOM   2120  CE2 PHE A 285      16.564  35.997  26.875  1.00 13.95           C  
-ATOM   2121  CZ  PHE A 285      17.697  35.221  27.035  1.00 14.58           C  
-ATOM   2122  N   PHE A 286      16.992  41.334  27.803  1.00 14.99           N  
-ATOM   2123  CA  PHE A 286      16.841  41.901  26.476  1.00 17.85           C  
-ATOM   2124  C   PHE A 286      17.641  43.176  26.221  1.00 20.25           C  
-ATOM   2125  O   PHE A 286      17.481  43.788  25.159  1.00 17.75           O  
-ATOM   2126  CB  PHE A 286      15.351  42.160  26.192  1.00 16.55           C  
-ATOM   2127  CG  PHE A 286      14.520  40.912  26.175  1.00 16.48           C  
-ATOM   2128  CD1 PHE A 286      14.718  39.910  25.244  1.00 16.98           C  
-ATOM   2129  CD2 PHE A 286      13.519  40.734  27.126  1.00 16.44           C  
-ATOM   2130  CE1 PHE A 286      13.945  38.761  25.224  1.00 16.80           C  
-ATOM   2131  CE2 PHE A 286      12.740  39.597  27.120  1.00 16.59           C  
-ATOM   2132  CZ  PHE A 286      12.952  38.607  26.183  1.00 16.16           C  
-ATOM   2133  N   GLN A 287      18.548  43.536  27.123  1.00 23.83           N  
-ATOM   2134  CA  GLN A 287      19.390  44.715  26.956  1.00 29.44           C  
-ATOM   2135  C   GLN A 287      20.230  44.648  25.679  1.00 26.89           C  
-ATOM   2136  O   GLN A 287      20.389  45.656  24.980  1.00 25.17           O  
-ATOM   2137  CB  GLN A 287      20.307  44.923  28.173  1.00 36.88           C  
-ATOM   2138  CG  GLN A 287      19.626  45.467  29.400  1.00 47.12           C  
-ATOM   2139  CD  GLN A 287      20.367  45.353  30.707  1.00 51.69           C  
-ATOM   2140  OE1 GLN A 287      21.552  45.022  30.801  1.00 54.60           O  
-ATOM   2141  NE2 GLN A 287      19.638  45.643  31.796  1.00 54.50           N  
-ATOM   2142  N   ASP A 288      20.731  43.471  25.319  1.00 24.62           N  
-ATOM   2143  CA  ASP A 288      21.548  43.350  24.111  1.00 24.47           C  
-ATOM   2144  C   ASP A 288      20.819  42.641  22.979  1.00 24.02           C  
-ATOM   2145  O   ASP A 288      21.482  41.978  22.173  1.00 24.25           O  
-ATOM   2146  CB  ASP A 288      22.845  42.612  24.464  1.00 24.90           C  
-ATOM   2147  CG  ASP A 288      22.630  41.178  24.898  1.00 26.06           C  
-ATOM   2148  OD1 ASP A 288      21.471  40.704  25.000  1.00 26.82           O  
-ATOM   2149  OD2 ASP A 288      23.642  40.484  25.148  1.00 27.33           O  
-ATOM   2150  N   VAL A 289      19.500  42.743  22.934  1.00 24.09           N  
-ATOM   2151  CA  VAL A 289      18.735  42.055  21.901  1.00 26.00           C  
-ATOM   2152  C   VAL A 289      18.989  42.651  20.516  1.00 25.24           C  
-ATOM   2153  O   VAL A 289      19.013  43.869  20.363  1.00 24.93           O  
-ATOM   2154  CB  VAL A 289      17.217  42.073  22.166  1.00 25.90           C  
-ATOM   2155  CG1 VAL A 289      16.425  41.454  21.017  1.00 26.78           C  
-ATOM   2156  CG2 VAL A 289      16.956  41.194  23.368  1.00 28.34           C  
-ATOM   2157  N   THR A 290      19.134  41.753  19.547  1.00 25.07           N  
-ATOM   2158  CA  THR A 290      19.374  42.124  18.163  1.00 25.79           C  
-ATOM   2159  C   THR A 290      18.351  41.421  17.271  1.00 26.66           C  
-ATOM   2160  O   THR A 290      17.411  40.797  17.768  1.00 25.64           O  
-ATOM   2161  CB  THR A 290      20.781  41.690  17.687  1.00 25.10           C  
-ATOM   2162  OG1 THR A 290      20.887  40.272  17.857  1.00 23.73           O  
-ATOM   2163  CG2 THR A 290      21.877  42.380  18.482  1.00 25.39           C  
-ATOM   2164  N   LYS A 291      18.587  41.451  15.961  1.00 28.08           N  
-ATOM   2165  CA  LYS A 291      17.682  40.759  15.045  1.00 30.18           C  
-ATOM   2166  C   LYS A 291      18.466  40.012  13.980  1.00 28.38           C  
-ATOM   2167  O   LYS A 291      18.660  40.485  12.866  1.00 28.05           O  
-ATOM   2168  CB  LYS A 291      16.666  41.720  14.418  1.00 33.88           C  
-ATOM   2169  CG  LYS A 291      15.581  40.987  13.640  1.00 38.09           C  
-ATOM   2170  CD  LYS A 291      14.555  41.949  13.053  1.00 41.26           C  
-ATOM   2171  CE  LYS A 291      13.217  41.249  12.875  1.00 43.81           C  
-ATOM   2172  NZ  LYS A 291      12.356  41.908  11.858  1.00 44.02           N  
-ATOM   2173  N   PRO A 292      18.945  38.827  14.335  1.00 27.97           N  
-ATOM   2174  CA  PRO A 292      19.705  37.994  13.420  1.00 28.32           C  
-ATOM   2175  C   PRO A 292      18.835  37.342  12.358  1.00 29.17           C  
-ATOM   2176  O   PRO A 292      17.606  37.258  12.479  1.00 29.84           O  
-ATOM   2177  CB  PRO A 292      20.357  36.937  14.302  1.00 27.10           C  
-ATOM   2178  CG  PRO A 292      19.959  37.233  15.700  1.00 27.42           C  
-ATOM   2179  CD  PRO A 292      18.774  38.158  15.644  1.00 26.88           C  
-ATOM   2180  N   VAL A 293      19.496  36.820  11.329  1.00 31.09           N  
-ATOM   2181  CA  VAL A 293      18.793  36.103  10.267  1.00 33.85           C  
-ATOM   2182  C   VAL A 293      18.995  34.612  10.544  1.00 34.82           C  
-ATOM   2183  O   VAL A 293      20.106  34.149  10.793  1.00 33.56           O  
-ATOM   2184  CB  VAL A 293      19.238  36.476   8.844  1.00 34.36           C  
-ATOM   2185  CG1 VAL A 293      20.744  36.624   8.715  1.00 34.59           C  
-ATOM   2186  CG2 VAL A 293      18.747  35.463   7.823  1.00 35.09           C  
-ATOM   2187  N   PRO A 294      17.891  33.881  10.522  1.00 36.58           N  
-ATOM   2188  CA  PRO A 294      17.930  32.445  10.729  1.00 38.77           C  
-ATOM   2189  C   PRO A 294      18.605  31.743   9.561  1.00 41.41           C  
-ATOM   2190  O   PRO A 294      18.657  32.238   8.436  1.00 40.56           O  
-ATOM   2191  CB  PRO A 294      16.455  32.078  10.815  1.00 38.07           C  
-ATOM   2192  CG  PRO A 294      15.771  33.088   9.948  1.00 36.78           C  
-ATOM   2193  CD  PRO A 294      16.529  34.368  10.205  1.00 36.90           C  
-ATOM   2194  N   HIS A 295      19.138  30.557   9.810  1.00 46.13           N  
-ATOM   2195  CA  HIS A 295      19.737  29.751   8.741  1.00 50.67           C  
-ATOM   2196  C   HIS A 295      18.636  28.817   8.245  1.00 52.06           C  
-ATOM   2197  O   HIS A 295      18.408  27.781   8.864  1.00 52.54           O  
-ATOM   2198  CB  HIS A 295      20.958  29.002   9.247  1.00 52.14           C  
-ATOM   2199  CG  HIS A 295      21.657  28.201   8.191  1.00 54.24           C  
-ATOM   2200  ND1 HIS A 295      21.540  28.486   6.844  1.00 54.82           N  
-ATOM   2201  CD2 HIS A 295      22.475  27.123   8.282  1.00 54.72           C  
-ATOM   2202  CE1 HIS A 295      22.254  27.615   6.152  1.00 55.30           C  
-ATOM   2203  NE2 HIS A 295      22.834  26.781   7.001  1.00 54.85           N  
-ATOM   2204  N   LEU A 296      17.917  29.223   7.207  1.00 55.22           N  
-ATOM   2205  CA  LEU A 296      16.760  28.484   6.730  1.00 58.82           C  
-ATOM   2206  C   LEU A 296      16.930  27.700   5.440  1.00 62.70           C  
-ATOM   2207  O   LEU A 296      18.028  27.333   5.030  1.00 62.81           O  
-ATOM   2208  CB  LEU A 296      15.615  29.501   6.539  1.00 57.15           C  
-ATOM   2209  CG  LEU A 296      14.954  30.030   7.808  1.00 56.08           C  
-ATOM   2210  CD1 LEU A 296      13.739  30.880   7.484  1.00 55.94           C  
-ATOM   2211  CD2 LEU A 296      14.553  28.891   8.736  1.00 56.23           C  
-ATOM   2212  N   ARG A 297      15.793  27.414   4.804  1.00 69.33           N  
-ATOM   2213  CA  ARG A 297      15.741  26.717   3.526  1.00 75.91           C  
-ATOM   2214  C   ARG A 297      15.446  27.738   2.431  1.00 75.23           C  
-ATOM   2215  O   ARG A 297      15.392  28.943   2.696  1.00 77.08           O  
-ATOM   2216  CB  ARG A 297      14.763  25.545   3.588  1.00 81.59           C  
-ATOM   2217  CG  ARG A 297      15.301  24.377   4.404  1.00 87.98           C  
-ATOM   2218  CD  ARG A 297      14.295  23.269   4.633  1.00 95.83           C  
-ATOM   2219  NE  ARG A 297      14.780  22.226   5.532  1.00101.96           N  
-ATOM   2220  CZ  ARG A 297      14.312  20.984   5.594  1.00104.30           C  
-ATOM   2221  NH1 ARG A 297      13.321  20.596   4.800  1.00106.74           N  
-ATOM   2222  NH2 ARG A 297      14.831  20.118   6.457  1.00107.16           N  
-ATOM   2223  N   LEU A 298      15.275  27.297   1.203  1.00 78.46           N  
-ATOM   2224  CA  LEU A 298      15.087  28.124   0.032  1.00 80.70           C  
-ATOM   2225  C   LEU A 298      16.479  28.468  -0.491  1.00 77.47           C  
-ATOM   2226  O   LEU A 298      17.243  29.177   0.201  1.00 84.71           O  
-ATOM   2227  CB  LEU A 298      14.233  29.367   0.225  1.00 79.89           C  
-ATOM   2228  CG  LEU A 298      12.740  29.145   0.382  1.00 77.81           C  
-ATOM   2229  CD1 LEU A 298      11.940  30.412   0.441  1.00 79.74           C  
-ATOM   2230  CD2 LEU A 298      12.176  28.159  -0.607  1.00 79.95           C  
-TER    2231      LEU A 298                                                      
-HETATM 2232  O4  STU A 299      -0.058  24.605   8.915  1.00 18.53           O  
-HETATM 2233  C25 STU A 299       1.330  24.642   8.620  1.00 18.02           C  
-HETATM 2234  C24 STU A 299       2.190  24.163   9.817  1.00 18.38           C  
-HETATM 2235  C23 STU A 299       1.285  23.864  11.015  1.00 18.41           C  
-HETATM 2236  C22 STU A 299       0.399  25.107  11.317  1.00 17.14           C  
-HETATM 2237  C21 STU A 299      -0.583  25.179  10.100  1.00 17.91           C  
-HETATM 2238  C26 STU A 299      -1.782  24.315  10.445  1.00 16.56           C  
-HETATM 2239  N2  STU A 299      -1.018  26.573   9.809  1.00 16.29           N  
-HETATM 2240  C18 STU A 299      -0.249  27.353   8.907  1.00 16.41           C  
-HETATM 2241  C19 STU A 299       0.860  27.101   8.206  1.00 15.93           C  
-HETATM 2242  C6  STU A 299       1.478  28.081   7.370  1.00 15.68           C  
-HETATM 2243  C7  STU A 299       0.774  29.374   7.329  1.00 15.40           C  
-HETATM 2244  C10 STU A 299      -0.312  29.613   8.017  1.00 15.40           C  
-HETATM 2245  C11 STU A 299      -0.901  28.645   8.863  1.00 15.63           C  
-HETATM 2246  C12 STU A 299      -2.037  28.599   9.702  1.00 16.69           C  
-HETATM 2247  C17 STU A 299      -2.108  27.305  10.303  1.00 16.29           C  
-HETATM 2248  C16 STU A 299      -3.112  27.011  11.173  1.00 17.30           C  
-HETATM 2249  C15 STU A 299      -4.061  27.944  11.468  1.00 17.75           C  
-HETATM 2250  C14 STU A 299      -4.015  29.250  10.895  1.00 16.64           C  
-HETATM 2251  C13 STU A 299      -2.987  29.537  10.029  1.00 16.85           C  
-HETATM 2252  C9  STU A 299      -0.787  31.061   7.794  1.00 13.59           C  
-HETATM 2253  N1  STU A 299       0.246  31.488   6.873  1.00 14.36           N  
-HETATM 2254  C8  STU A 299       1.191  30.590   6.560  1.00 14.70           C  
-HETATM 2255  O5  STU A 299       2.145  30.733   5.820  1.00 15.91           O  
-HETATM 2256  C5  STU A 299       2.646  27.528   6.811  1.00 15.52           C  
-HETATM 2257  C20 STU A 299       2.741  26.197   7.309  1.00 17.25           C  
-HETATM 2258  C1  STU A 299       3.755  25.317   6.923  1.00 15.94           C  
-HETATM 2259  C2  STU A 299       4.704  25.792   6.047  1.00 16.19           C  
-HETATM 2260  C3  STU A 299       4.628  27.116   5.555  1.00 16.38           C  
-HETATM 2261  C4  STU A 299       3.610  27.946   5.921  1.00 15.42           C  
-HETATM 2262  N3  STU A 299       1.709  25.971   8.152  1.00 17.89           N  
-HETATM 2263  O6  STU A 299       1.283  26.245  11.296  1.00 16.68           O  
-HETATM 2264  C27 STU A 299       0.708  27.365  11.940  1.00 15.17           C  
-HETATM 2265  N4  STU A 299       2.190  23.510  12.249  1.00 18.39           N  
-HETATM 2266  C28 STU A 299       2.219  22.036  12.464  1.00 19.23           C  
-HETATM 2267  O   HOH A 300       8.759  23.032  26.381  1.00  9.90           O  
-HETATM 2268  O   HOH A 301       0.761  40.023  29.409  1.00  7.91           O  
-HETATM 2269  O   HOH A 302      19.433  38.951  19.960  1.00 12.65           O  
-HETATM 2270  O   HOH A 303      -0.061  44.410  27.293  1.00 13.96           O  
-HETATM 2271  O   HOH A 304       1.384  42.915  29.062  1.00 11.72           O  
-HETATM 2272  O   HOH A 305      -5.281  12.849  33.415  1.00 13.24           O  
-HETATM 2273  O   HOH A 306       2.820  23.239  30.728  1.00 14.66           O  
-HETATM 2274  O   HOH A 307       4.437  41.855  35.677  1.00 15.95           O  
-HETATM 2275  O   HOH A 308      -1.433  41.151  11.808  1.00 13.04           O  
-HETATM 2276  O   HOH A 309      21.760  39.594  29.704  1.00 20.79           O  
-HETATM 2277  O   HOH A 310      22.197  39.123  21.884  1.00 24.00           O  
-HETATM 2278  O   HOH A 311       6.151  20.299  20.462  1.00 25.00           O  
-HETATM 2279  O   HOH A 312      16.669  38.453  39.010  1.00 19.22           O  
-HETATM 2280  O   HOH A 313       6.987  21.924  28.300  1.00 11.08           O  
-HETATM 2281  O   HOH A 314      25.732  30.064  31.336  1.00 30.84           O  
-HETATM 2282  O   HOH A 315      15.566  37.648  14.319  1.00 18.37           O  
-HETATM 2283  O   HOH A 316       0.004  22.658  25.135  1.00 19.30           O  
-HETATM 2284  O   HOH A 317       6.007  30.055  42.121  1.00 20.19           O  
-HETATM 2285  O   HOH A 318       2.545  13.651  24.317  1.00 21.68           O  
-HETATM 2286  O   HOH A 319       1.304  37.503  33.034  1.00 13.75           O  
-HETATM 2287  O   HOH A 320      12.776  34.159  11.231  1.00 12.88           O  
-HETATM 2288  O   HOH A 321      -1.219   9.992  25.447  1.00 20.22           O  
-HETATM 2289  O   HOH A 322       6.253  20.986  12.018  1.00 18.83           O  
-HETATM 2290  O   HOH A 323      19.289  37.976  38.767  1.00 31.19           O  
-HETATM 2291  O   HOH A 324      -3.874  40.480  11.143  1.00 24.43           O  
-HETATM 2292  O   HOH A 325       1.396  36.237   1.540  1.00 17.03           O  
-HETATM 2293  O   HOH A 326      17.830  25.033  20.042  1.00 20.70           O  
-HETATM 2294  O   HOH A 327      14.558  41.623  17.556  1.00 28.78           O  
-HETATM 2295  O   HOH A 328      -1.415  27.881  28.871  1.00 13.89           O  
-HETATM 2296  O   HOH A 329      -4.531  32.912  34.398  1.00 13.99           O  
-HETATM 2297  O   HOH A 330       0.334   7.946  26.510  1.00 17.76           O  
-HETATM 2298  O   HOH A 331      11.421  16.387  23.829  1.00 27.48           O  
-HETATM 2299  O   HOH A 332       7.676  46.337  16.350  1.00 50.01           O  
-HETATM 2300  O   HOH A 333      18.651  39.073  36.182  1.00 20.38           O  
-HETATM 2301  O   HOH A 334      -0.800  25.362  24.358  1.00 24.36           O  
-HETATM 2302  O   HOH A 335      -0.339  39.046  31.744  1.00 21.85           O  
-HETATM 2303  O   HOH A 336       6.558  23.886   9.139  1.00 21.27           O  
-HETATM 2304  O   HOH A 337      16.625  33.736  39.787  1.00 35.60           O  
-HETATM 2305  O   HOH A 338      -6.951  38.182  31.541  1.00 24.05           O  
-HETATM 2306  O   HOH A 339       9.266  30.046  39.071  1.00 30.75           O  
-HETATM 2307  O   HOH A 340      -3.731  23.581  25.402  1.00 42.80           O  
-HETATM 2308  O   HOH A 341       0.301  16.528  25.651  1.00 22.86           O  
-HETATM 2309  O   HOH A 342     -14.445  34.549  -3.631  1.00 46.34           O  
-HETATM 2310  O   HOH A 343      -2.077  18.993  -1.928  1.00 40.50           O  
-HETATM 2311  O   HOH A 344      -3.714  20.836  -3.894  1.00 39.81           O  
-HETATM 2312  O   HOH A 345      -7.496  18.585   1.176  1.00 45.43           O  
-HETATM 2313  O   HOH A 346      -5.681  15.967   0.327  1.00 58.56           O  
-HETATM 2314  O   HOH A 347       4.036  22.035   5.157  1.00 37.00           O  
-HETATM 2315  O   HOH A 348       5.164  23.777   3.098  1.00 52.78           O  
-HETATM 2316  O   HOH A 349       2.496  21.003   8.081  1.00 35.17           O  
-HETATM 2317  O   HOH A 350       6.471  22.764   6.512  1.00 60.79           O  
-HETATM 2318  O   HOH A 351      -0.057  20.761  10.366  1.00 24.36           O  
-HETATM 2319  O   HOH A 352       3.936  19.699  13.663  1.00 56.99           O  
-HETATM 2320  O   HOH A 353       1.700  19.017  12.851  1.00 54.21           O  
-HETATM 2321  O   HOH A 354       2.108  18.671   4.537  1.00 49.34           O  
-HETATM 2322  O   HOH A 355      -1.619  24.959  14.024  1.00 26.19           O  
-HETATM 2323  O   HOH A 356       6.227  26.924  -1.046  1.00 20.86           O  
-HETATM 2324  O   HOH A 357       6.937  28.449   2.841  1.00 30.83           O  
-HETATM 2325  O   HOH A 358      -6.036  37.661  -1.327  1.00 52.98           O  
-HETATM 2326  O   HOH A 359      -4.396  39.298  -3.907  1.00 44.61           O  
-HETATM 2327  O   HOH A 360      -2.907  40.219  -2.092  1.00 49.91           O  
-HETATM 2328  O   HOH A 361     -10.833  21.708   6.495  1.00 42.06           O  
-HETATM 2329  O   HOH A 362     -12.664  20.902   9.199  1.00 32.85           O  
-HETATM 2330  O   HOH A 363      -5.122  39.219  13.388  1.00 21.71           O  
-HETATM 2331  O   HOH A 364      -7.954  46.908  16.147  1.00 84.86           O  
-HETATM 2332  O   HOH A 365      -5.189  48.503  16.418  1.00 35.26           O  
-HETATM 2333  O   HOH A 366      -4.324  36.640  12.263  1.00 31.19           O  
-HETATM 2334  O   HOH A 367       8.667  43.553  16.517  1.00 32.38           O  
-HETATM 2335  O   HOH A 368       2.056  40.895  10.372  1.00 26.00           O  
-HETATM 2336  O   HOH A 369      -5.992  42.148   8.649  1.00 26.52           O  
-HETATM 2337  O   HOH A 370      -9.738  41.706   6.478  1.00 35.34           O  
-HETATM 2338  O   HOH A 371     -12.668  40.039   4.188  1.00 37.36           O  
-HETATM 2339  O   HOH A 372     -13.498  41.827   1.428  1.00 37.21           O  
-HETATM 2340  O   HOH A 373     -14.086  39.277   1.562  1.00 53.94           O  
-HETATM 2341  O   HOH A 374     -17.267  36.746   1.374  1.00 30.36           O  
-HETATM 2342  O   HOH A 375     -18.753  35.865  -0.441  1.00 49.78           O  
-HETATM 2343  O   HOH A 376     -20.549  37.518  -0.108  1.00 31.27           O  
-HETATM 2344  O   HOH A 377     -23.423  32.159  -1.211  1.00 49.04           O  
-HETATM 2345  O   HOH A 378       7.000  36.926   5.041  1.00 45.82           O  
-HETATM 2346  O   HOH A 379      10.509  33.845   4.095  1.00 20.28           O  
-HETATM 2347  O   HOH A 380       8.567  38.429   2.086  1.00 31.97           O  
-HETATM 2348  O   HOH A 381      10.677  25.160   4.565  1.00 80.56           O  
-HETATM 2349  O   HOH A 382      16.551  23.060  18.766  1.00 27.52           O  
-HETATM 2350  O   HOH A 383      14.476  23.035  20.573  1.00 21.95           O  
-HETATM 2351  O   HOH A 384      19.655  27.419  14.164  1.00 37.06           O  
-HETATM 2352  O   HOH A 385      24.639  30.959  21.353  1.00 34.42           O  
-HETATM 2353  O   HOH A 386      22.515  36.978  23.049  1.00 29.87           O  
-HETATM 2354  O   HOH A 387      25.869  41.368  26.604  1.00 67.14           O  
-HETATM 2355  O   HOH A 388      -9.670  36.150  24.098  1.00 29.65           O  
-HETATM 2356  O   HOH A 389      -1.264  29.765  25.473  1.00 14.88           O  
-HETATM 2357  O   HOH A 390      15.820  36.289   3.537  1.00 37.34           O  
-HETATM 2358  O   HOH A 391      -4.945  34.591  13.809  1.00 35.05           O  
-HETATM 2359  O   HOH A 392      -6.628  32.944  13.169  1.00 46.05           O  
-HETATM 2360  O   HOH A 393      -2.060  26.582  26.384  1.00 17.45           O  
-HETATM 2361  O   HOH A 394      -0.707  22.466  14.084  1.00 53.97           O  
-HETATM 2362  O   HOH A 395      -6.659  29.662  19.197  1.00 54.57           O  
-HETATM 2363  O   HOH A 396      -1.472  22.229  21.949  1.00 46.16           O  
-HETATM 2364  O   HOH A 397      -9.772  25.076  32.827  1.00 34.29           O  
-HETATM 2365  O   HOH A 398      13.919  21.248  28.653  1.00 47.06           O  
-HETATM 2366  O   HOH A 399       8.832  16.828  32.436  1.00 28.10           O  
-HETATM 2367  O   HOH A 400       9.294  17.491  35.491  1.00 43.23           O  
-HETATM 2368  O   HOH A 401       6.847  28.244  39.905  1.00 37.18           O  
-HETATM 2369  O   HOH A 402       6.710  25.184  44.844  1.00 33.27           O  
-HETATM 2370  O   HOH A 403       8.749  25.803  46.666  1.00 65.39           O  
-HETATM 2371  O   HOH A 404       9.472  23.043  47.189  1.00 33.52           O  
-HETATM 2372  O   HOH A 405      -0.554  21.120  48.270  1.00 45.70           O  
-HETATM 2373  O   HOH A 406      -8.423  21.245  48.907  1.00 46.03           O  
-HETATM 2374  O   HOH A 407      18.586  29.553  38.616  1.00 35.68           O  
-HETATM 2375  O   HOH A 408      19.311  18.706  34.289  1.00 34.34           O  
-HETATM 2376  O   HOH A 409      21.903  37.123  28.135  1.00 29.09           O  
-HETATM 2377  O   HOH A 410       3.425  31.721  42.434  1.00 35.36           O  
-HETATM 2378  O   HOH A 411      -4.064  34.127  42.356  1.00 37.77           O  
-HETATM 2379  O   HOH A 412      -5.269  32.066  41.065  1.00 31.05           O  
-HETATM 2380  O   HOH A 413       0.369  38.325  35.845  1.00 31.22           O  
-HETATM 2381  O   HOH A 414      -9.690  38.018  33.071  1.00 39.99           O  
-HETATM 2382  O   HOH A 415      15.432  45.245  28.544  1.00 38.28           O  
-HETATM 2383  O   HOH A 416      15.871  46.802  24.871  1.00 44.19           O  
-HETATM 2384  O   HOH A 417      14.332  43.935  18.382  1.00 51.46           O  
-HETATM 2385  O   HOH A 418      12.587  42.926  16.649  1.00 34.59           O  
-HETATM 2386  O   HOH A 419      22.433  36.974  11.282  1.00 23.98           O  
-HETATM 2387  O   HOH A 420      -6.874  21.289  51.411  1.00 46.08           O  
-HETATM 2388  O   HOH A 421      -1.768  24.760  51.315  1.00 29.70           O  
-HETATM 2389  O   HOH A 422     -11.034  18.483  43.144  1.00 26.05           O  
-HETATM 2390  O   HOH A 423      20.612  21.677  43.121  1.00 37.08           O  
-HETATM 2391  O   HOH A 424      21.594  25.739  42.908  1.00 37.24           O  
-CONECT 2232 2233 2237                                                           
-CONECT 2233 2232 2234 2262                                                      
-CONECT 2234 2233 2235                                                           
-CONECT 2235 2234 2236 2265                                                      
-CONECT 2236 2235 2237 2263                                                      
-CONECT 2237 2232 2236 2238 2239                                                 
-CONECT 2238 2237                                                                
-CONECT 2239 2237 2240 2247                                                      
-CONECT 2240 2239 2241 2245                                                      
-CONECT 2241 2240 2242 2262                                                      
-CONECT 2242 2241 2243 2256                                                      
-CONECT 2243 2242 2244 2254                                                      
-CONECT 2244 2243 2245 2252                                                      
-CONECT 2245 2240 2244 2246                                                      
-CONECT 2246 2245 2247 2251                                                      
-CONECT 2247 2239 2246 2248                                                      
-CONECT 2248 2247 2249                                                           
-CONECT 2249 2248 2250                                                           
-CONECT 2250 2249 2251                                                           
-CONECT 2251 2246 2250                                                           
-CONECT 2252 2244 2253                                                           
-CONECT 2253 2252 2254                                                           
-CONECT 2254 2243 2253 2255                                                      
-CONECT 2255 2254                                                                
-CONECT 2256 2242 2257 2261                                                      
-CONECT 2257 2256 2258 2262                                                      
-CONECT 2258 2257 2259                                                           
-CONECT 2259 2258 2260                                                           
-CONECT 2260 2259 2261                                                           
-CONECT 2261 2256 2260                                                           
-CONECT 2262 2233 2241 2257                                                      
-CONECT 2263 2236 2264                                                           
-CONECT 2264 2263                                                                
-CONECT 2265 2235 2266                                                           
-CONECT 2266 2265                                                                
-MASTER      284    0    1   12    7    0   10    6 2390    1   35   23          
-END                                                                             
diff --git a/tests/conftest.py b/tests/conftest.py
index 4154564..e30d65a 100644
--- a/tests/conftest.py
+++ b/tests/conftest.py
@@ -20,3 +20,8 @@ def atoms_top7():
 @pytest.fixture(scope="session")
 def pdb_atoms_top7():
     return atoms_top7()
+
+
+@pytest.fixture(scope="session")
+def cif_file_1aq1():
+    return os.path.join(os.path.dirname(__file__), "1aq1.cif")
diff --git a/tests/features/test_atom_array.py b/tests/features/test_atom_array.py
index 07bf9be..1e50d08 100644
--- a/tests/features/test_atom_array.py
+++ b/tests/features/test_atom_array.py
@@ -1,25 +1,33 @@
 import numpy as np
+import pytest
 from biotite.structure.sequence import to_sequence
 
-from bio_datasets.features.atom_array import AtomArrayFeature
+from bio_datasets.features.atom_array import ProteinAtomArrayFeature
 from bio_datasets.structure.protein import ProteinDictionary
 
 
-def test_encode_decode_atom_array(afdb_atom_array):
-    """Round-trip encoding of AtomArray.
-    We encode residue-level annotations separately to the atom coords so
-    important to check that they get decoded back to the atom array correctly.
-    """
-    prot_dict = ProteinDictionary()
-    feat = AtomArrayFeature(residue_dictionary=prot_dict)
+@pytest.mark.parametrize(
+    "feature_kwargs",
+    [
+        {"with_element": True, "all_atoms_present": False, "load_as": "biotite"},
+        {"with_element": False, "all_atoms_present": True, "load_as": "biotite"},
+    ],
+)
+def test_encode_decode_atom_array_with_params(afdb_atom_array, feature_kwargs):
+    """Round-trip encoding of AtomArray with different feature kwargs."""
+    prot_dict = ProteinDictionary.from_preset("protein", keep_oxt=True)
+    feat = ProteinAtomArrayFeature(residue_dictionary=prot_dict, **feature_kwargs)
     encoded = feat.encode_example(afdb_atom_array)
     bs_sequences, _ = to_sequence(afdb_atom_array)
-    assert prot_dict.decode_restype_index(encoded["restype_index"]) == str(
-        bs_sequences[0]
-    )
+    if "restype_index" in encoded:
+        assert prot_dict.decode_restype_index(encoded["restype_index"]) == str(
+            bs_sequences[0]
+        )
     decoded = feat.decode_example(encoded)
-    assert np.all(decoded.coord == afdb_atom_array.coord)
-    assert np.all(decoded.atom_name == afdb_atom_array.atom_name)
+    if not feature_kwargs["all_atoms_present"]:
+        # if all_atoms_present is True, atom order will be different
+        assert np.isclose(decoded.coord, afdb_atom_array.coord).all()
+        assert np.all(decoded.atom_name == afdb_atom_array.atom_name)
     assert np.all(decoded.res_name == afdb_atom_array.res_name)
     assert np.all(decoded.res_id == afdb_atom_array.res_id)
     assert np.all(decoded.chain_id == afdb_atom_array.chain_id)
@@ -30,11 +38,13 @@ def test_encode_decode_atom_array_without_residue_dictionary(afdb_atom_array):
     We encode residue-level annotations separately to the atom coords so
     important to check that they get decoded back to the atom array correctly.
     """
-    feat = AtomArrayFeature(residue_dictionary=None)
+    feat = ProteinAtomArrayFeature(residue_dictionary=None, load_as="biotite")
     encoded = feat.encode_example(afdb_atom_array)
     decoded = feat.decode_example(encoded)
-    assert np.all(decoded.coord == afdb_atom_array.coord)
+    assert np.isclose(decoded.coord, afdb_atom_array.coord).all()
     assert np.all(decoded.atom_name == afdb_atom_array.atom_name)
     assert np.all(decoded.res_name == afdb_atom_array.res_name)
     assert np.all(decoded.res_id == afdb_atom_array.res_id)
     assert np.all(decoded.chain_id == afdb_atom_array.chain_id)
+    assert decoded.element[-1] == "O"
+    assert decoded.atom_name[-1] == "OXT"
diff --git a/tests/proteins/test_proteins.py b/tests/proteins/test_proteins.py
index 9d7316a..609ad9c 100644
--- a/tests/proteins/test_proteins.py
+++ b/tests/proteins/test_proteins.py
@@ -1,10 +1,67 @@
 import numpy as np
 from biotite.structure.filter import filter_amino_acids
+from biotite.structure.io.pdbx import CIFFile, get_structure
 from biotite.structure.residues import residue_iter
 
+from bio_datasets.structure.parsing import load_structure
 from bio_datasets.structure.protein import ProteinChain
 from bio_datasets.structure.protein import constants as protein_constants
 
+expected_residue_atoms = {
+    "ALA": ["N", "CA", "C", "O", "CB"],
+    "ARG": ["N", "CA", "C", "O", "CB", "CG", "CD", "NE", "CZ", "NH1", "NH2"],
+    "ASP": ["N", "CA", "C", "O", "CB", "CG", "OD1", "OD2"],
+    "ASN": ["N", "CA", "C", "O", "CB", "CG", "OD1", "ND2"],
+    "CYS": ["N", "CA", "C", "O", "CB", "SG"],
+    "GLU": ["N", "CA", "C", "O", "CB", "CG", "CD", "OE1", "OE2"],
+    "GLN": ["N", "CA", "C", "O", "CB", "CG", "CD", "OE1", "NE2"],
+    "GLY": ["N", "CA", "C", "O"],
+    "HIS": ["N", "CA", "C", "O", "CB", "CG", "ND1", "CD2", "CE1", "NE2"],
+    "ILE": ["N", "CA", "C", "O", "CB", "CG1", "CG2", "CD1"],
+    "LEU": ["N", "CA", "C", "O", "CB", "CG", "CD1", "CD2"],
+    "LYS": ["N", "CA", "C", "O", "CB", "CG", "CD", "CE", "NZ"],
+    "MET": ["N", "CA", "C", "O", "CB", "CG", "SD", "CE"],
+    "PHE": ["N", "CA", "C", "O", "CB", "CG", "CD1", "CD2", "CE1", "CE2", "CZ"],
+    "PRO": ["N", "CA", "C", "O", "CB", "CG", "CD"],
+    "SER": ["N", "CA", "C", "O", "CB", "OG"],
+    "THR": ["N", "CA", "C", "O", "CB", "OG1", "CG2"],
+    "TRP": [
+        "N",
+        "CA",
+        "C",
+        "O",
+        "CB",
+        "CG",
+        "CD1",
+        "CD2",
+        "NE1",
+        "CE2",
+        "CE3",
+        "CZ2",
+        "CZ3",
+        "CH2",
+    ],
+    "TYR": ["N", "CA", "C", "O", "CB", "CG", "CD1", "CD2", "CE1", "CE2", "CZ", "OH"],
+    "VAL": ["N", "CA", "C", "O", "CB", "CG1", "CG2"],
+    "UNK": [
+        "N",
+        "CA",
+        "C",
+        "O",
+    ],  # n.b. other atoms can be present in unk residues - we typically discard
+}
+
+
+def test_ccd_inferred_residue_atoms():
+    residue_atoms, _ = protein_constants.get_residue_atoms_and_elements(
+        protein_constants.resnames
+    )
+    for resname in expected_residue_atoms:
+        assert np.all(
+            np.array(expected_residue_atoms[resname])
+            == np.array(residue_atoms[resname])
+        ), f"Disagreement for {resname}: Observed: {residue_atoms[resname]} != Expected: {expected_residue_atoms[resname]}"
+
 
 def test_residue_atom_order(pdb_atoms_top7):
     total_residues = 0
@@ -13,22 +70,23 @@ def test_residue_atom_order(pdb_atoms_top7):
     pdb_atom_array = pdb_atoms_top7[amino_acid_filter]
     for residue_atoms in residue_iter(pdb_atom_array):
         atom_names = residue_atoms.atom_name
-        expected_atom_names = np.array(
-            protein_constants.residue_atoms[residue_atoms.res_name[0]]
-        )
-        total_residues += 1
-        if len(atom_names) != len(expected_atom_names):
-            # missing atoms are ok
-            continue
-        assert (
-            np.all(
+        res_name = residue_atoms.res_name[0]
+        if res_name in protein_constants.residue_atoms:
+            expected_atom_names = np.array(protein_constants.residue_atoms[res_name])
+            total_residues += 1
+            if len(atom_names) != len(expected_atom_names):
+                # missing atoms are ok
+                continue
+            assert np.all(
                 atom_names
                 == np.array(protein_constants.residue_atoms[residue_atoms.res_name[0]])
-            ),
-            f"Observed: {atom_names} != Expected: "
-            f"{np.array(protein_constants.residue_atoms[residue_atoms.res_name[0]])}",
-        )
-        correct_residues += 1
+            ), (
+                f"Observed: {atom_names} != Expected: "
+                f"{np.array(protein_constants.residue_atoms[residue_atoms.res_name[0]])}"
+            )
+            correct_residues += 1
+        else:
+            print(f"Unexpected residue: {res_name}")
     assert correct_residues / total_residues > 0.5
 
 
@@ -88,9 +146,11 @@ def test_fill_missing_atoms(pdb_atoms_top7):
         residue_iter(pdb_atom_array[filter_amino_acids(pdb_atom_array)]),
         residue_iter(protein.atoms),
     ):
-        expected_atom_names = np.array(
-            protein_constants.residue_atoms[raw_residue.res_name[0]]
-        )
+        res_name = raw_residue.res_name[0]
+        if res_name in protein_constants.residue_atoms:
+            expected_atom_names = np.array(protein_constants.residue_atoms[res_name])
+        else:
+            continue
         if len(raw_residue) != len(expected_atom_names):
             missing_atoms = np.setdiff1d(expected_atom_names, raw_residue.atom_name)
             assert np.all(np.isin(missing_atoms, filled_residue.atom_name))
@@ -100,36 +160,72 @@ def test_fill_missing_atoms(pdb_atoms_top7):
 
 # n.b. filling missing residues is not yet implemented - would require
 # some decision on handling non-consecutive residue indices
-# def test_fill_missing_residues(pdb_atom_array_1aq1):
-#     """
-#     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     ARG A    36
-#     REMARK 465     LEU A    37
-#     REMARK 465     ASP A    38
-#     REMARK 465     THR A    39
-#     REMARK 465     GLU A    40
-#     REMARK 465     THR A    41
-#     REMARK 465     GLU A    42
-#     REMARK 465     GLY A    43
-#     REMARK 465     ALA A   149
-#     REMARK 465     ARG A   150
-#     REMARK 465     ALA A   151
-#     REMARK 465     PHE A   152
-#     REMARK 465     GLY A   153
-#     REMARK 465     VAL A   154
-#     REMARK 465     PRO A   155
-#     REMARK 465     VAL A   156
-#     REMARK 465     ARG A   157
-#     REMARK 465     THR A   158
-#     REMARK 465     TYR A   159
-#     REMARK 465     THR A   160
-#     REMARK 465     HIS A   161
-#     REMARK 500
-#     """
-#     # 1aq1 has missing residues
-#     pass
+def test_fill_missing_residues(cif_file_1aq1):
+    """
+    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     ARG A    36
+    REMARK 465     LEU A    37
+    REMARK 465     ASP A    38
+    REMARK 465     THR A    39
+    REMARK 465     GLU A    40
+    REMARK 465     THR A    41
+    REMARK 465     GLU A    42
+    REMARK 465     GLY A    43
+    REMARK 465     ALA A   149
+    REMARK 465     ARG A   150
+    REMARK 465     ALA A   151
+    REMARK 465     PHE A   152
+    REMARK 465     GLY A   153
+    REMARK 465     VAL A   154
+    REMARK 465     PRO A   155
+    REMARK 465     VAL A   156
+    REMARK 465     ARG A   157
+    REMARK 465     THR A   158
+    REMARK 465     TYR A   159
+    REMARK 465     THR A   160
+    REMARK 465     HIS A   161
+    REMARK 500
+    """
+    #     # 1aq1 has missing residues
+    atoms = load_structure(cif_file_1aq1, fill_missing_residues=True)
+    nanmask = np.isnan(atoms.coord).any(axis=-1)
+    missing_res_ids = np.unique(atoms.res_id[nanmask])
+    expected_missing_res_ids = np.array(
+        [
+            36,
+            37,
+            38,
+            39,
+            40,
+            41,
+            42,
+            43,
+            149,
+            150,
+            151,
+            152,
+            153,
+            154,
+            155,
+            156,
+            157,
+            158,
+            159,
+            160,
+            161,
+        ]
+    )
+    assert np.all(missing_res_ids == expected_missing_res_ids)
+
+    # check that we load all the atoms.
+    default_atoms = get_structure(
+        CIFFile.read(cif_file_1aq1), use_author_fields=False, model=1
+    )
+    # n.b. order will be different
+    assert len(default_atoms) + nanmask.sum() == len(atoms)
+    # TODO: also check that unique chain ids etc are the same