Add a Colab notebook, add reduced BFD, and various other fixes and improvements.

PiperOrigin-RevId: 386228948

README.md

@@ -9,7 +9,15 @@ of this document.
 
 Any publication that discloses findings arising from using this source code or
 the model parameters should [cite](#citing-this-work) the
-[AlphaFold paper](https://doi.org/10.1038/s41586-021-03819-2).
+[AlphaFold paper](https://doi.org/10.1038/s41586-021-03819-2). Please also refer
+to the
+[Supplementary Information](https://static-content.springer.com/esm/art%3A10.1038%2Fs41586-021-03819-2/MediaObjects/41586_2021_3819_MOESM1_ESM.pdf)
+for a detailed description of the method.
+
+**You can use a slightly simplified version of AlphaFold with
+[this Colab
+notebook](https://colab.research.google.com/github/deepmind/alphafold/blob/main/notebooks/AlphaFold.ipynb)**
+or community-supported versions (see below).
 
 ![CASP14 predictions](imgs/casp14_predictions.gif)
 
@@ -39,7 +47,7 @@ The following steps are required in order to run AlphaFold:
 
 ### Genetic databases
 
-This step requires `rsync` and `aria2c` to be installed on your machine.
+This step requires `aria2c` to be installed on your machine.
 
 AlphaFold needs multiple genetic (sequence) databases to run:
 
@@ -51,21 +59,43 @@ AlphaFold needs multiple genetic (sequence) databases to run:
 *   [PDB](https://www.rcsb.org/) (structures in the mmCIF format).
 
 We provide a script `scripts/download_all_data.sh` that can be used to download
-and set up all of these databases. This should take 8–12 hours.
+and set up all of these databases:
+
+*   Default:
 
-:ledger: **Note: The total download size is around 428 GB and the total size
-when unzipped is 2.2 TB. Please make sure you have a large enough hard drive
-space, bandwidth and time to download.**
+    ```bash
+    scripts/download_all_data.sh <DOWNLOAD_DIR>
+    ```
+
+    will download the full databases.
+
+*   With `reduced_dbs`:
+
+    ```bash
+    scripts/download_all_data.sh <DOWNLOAD_DIR> reduced_dbs
+    ```
+
+    will download a reduced version of the databases to be used with the
+    `reduced_dbs` preset.
+
+We don't provide exactly the versions used in CASP14 -- see the [note on
+reproducibility](#note-on-reproducibility). Some of the databases are mirrored
+for speed, see [mirrored databases](#mirrored-databases).
+
+:ledger: **Note: The total download size for the full databases is around 415 GB
+and the total size when unzipped is 2.2 TB. Please make sure you have a large
+enough hard drive space, bandwidth and time to download. We recommend using an
+SSD for better genetic search performance.**
 
 This script will also download the model parameter files. Once the script has
 finished, you should have the following directory structure:
 
 ```
-$DOWNLOAD_DIR/                             # Total: ~ 2.2 TB (download: 428 GB)
-    bfd/                                   # ~ 1.8 TB (download: 271.6 GB)
+$DOWNLOAD_DIR/                             # Total: ~ 2.2 TB (download: 438 GB)
+    bfd/                                   # ~ 1.7 TB (download: 271.6 GB)
         # 6 files.
     mgnify/                                # ~ 64 GB (download: 32.9 GB)
-        mgy_clusters.fa
+        mgy_clusters_2018_08.fa
     params/                                # ~ 3.5 GB (download: 3.5 GB)
         # 5 CASP14 models,
         # 5 pTM models,
@@ -77,13 +107,18 @@ $DOWNLOAD_DIR/                             # Total: ~ 2.2 TB (download: 428 GB)
         mmcif_files/
             # About 180,000 .cif files.
         obsolete.dat
-    uniclust30/                            # ~ 87 GB (download: 24.9 GB)
+    small_fbd/                             # ~ 17 GB (download: 9.6 GB)
+        bfd-first_non_consensus_sequences.fasta
+    uniclust30/                            # ~ 86 GB (download: 24.9 GB)
         uniclust30_2018_08/
             # 13 files.
-    uniref90/                              # ~ 59 GB (download: 29.7 GB)
+    uniref90/                              # ~ 58 GB (download: 29.7 GB)
         uniref90.fasta
 ```
 
+`bfd/` is only downloaded if you download the full databasees, and `small_bfd/`
+is only downloaded if you download the reduced databases.
+
 ### Model parameters
 
 While the AlphaFold code is licensed under the Apache 2.0 License, the AlphaFold
@@ -149,16 +184,20 @@ with 12 vCPUs, 85 GB of RAM, a 100 GB boot disk, the databases on an additional
     [GPU enumeration](https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/user-guide.html#gpu-enumeration)
     for more details.
 
-1.  You can control AlphaFold speed / quality tradeoff by adding either
-    `--preset=full_dbs` or `--preset=casp14` to the run command. We provide the
-    following presets:
+1.  You can control AlphaFold speed / quality tradeoff by adding
+    `--preset=reduced_dbs`, `--preset=full_dbs` or `--preset=casp14` to the run
+    command. We provide the following presets:
 
-    *   **casp14**: This preset uses the same settings as were used in CASP14.
-        It runs with all genetic databases and with 8 ensemblings.
+    *   **reduced_dbs**: This preset is optimized for speed and lower hardware
+        requirements. It runs with a reduced version of the BFD database and
+        with no ensembling. It requires 8 CPU cores (vCPUs), 8 GB of RAM, and
+        600 GB of disk space.
     *   **full_dbs**: The model in this preset is 8 times faster than the
         `casp14` preset with a very minor quality drop (-0.1 average GDT drop on
         CASP14 domains). It runs with all genetic databases and with no
         ensembling.
+    *   **casp14**: This preset uses the same settings as were used in CASP14.
+        It runs with all genetic databases and with 8 ensemblings.
 
     Running the command above with the `casp14` preset would look like this:
 
@@ -174,7 +213,7 @@ structures, raw model outputs, prediction metadata, and section timings. The
 `output_dir` directory will have the following structure:
 
 ```
-output_dir/
+<target_name>/
     features.pkl
     ranked_{0,1,2,3,4}.pdb
     ranking_debug.json
@@ -190,20 +229,20 @@ output_dir/
 
 The contents of each output file are as follows:
 
-*   `features.pkl` – A `pickle` file containing the input feature Numpy arrays
+*   `features.pkl` – A `pickle` file containing the input feature NumPy arrays
     used by the models to produce the structures.
 *   `unrelaxed_model_*.pdb` – A PDB format text file containing the predicted
     structure, exactly as outputted by the model.
 *   `relaxed_model_*.pdb` – A PDB format text file containing the predicted
     structure, after performing an Amber relaxation procedure on the unrelaxed
-    structure prediction, see Jumper et al. 2021, Suppl. Methods 1.8.6 for
-    details.
+    structure prediction (see Jumper et al. 2021, Suppl. Methods 1.8.6 for
+    details).
 *   `ranked_*.pdb` – A PDB format text file containing the relaxed predicted
     structures, after reordering by model confidence. Here `ranked_0.pdb` should
     contain the prediction with the highest confidence, and `ranked_4.pdb` the
     prediction with the lowest confidence. To rank model confidence, we use
-    predicted LDDT (pLDDT), see Jumper et al. 2021, Suppl. Methods 1.9.6 for
-    details.
+    predicted LDDT (pLDDT) scores (see Jumper et al. 2021, Suppl. Methods 1.9.6
+    for details).
 *   `ranking_debug.json` – A JSON format text file containing the pLDDT values
     used to perform the model ranking, and a mapping back to the original model
     names.
@@ -212,10 +251,27 @@ The contents of each output file are as follows:
 *   `msas/` - A directory containing the files describing the various genetic
     tool hits that were used to construct the input MSA.
 *   `result_model_*.pkl` – A `pickle` file containing a nested dictionary of the
-    various Numpy arrays directly produced by the model. In addition to the
-    output of the structure module, this includes auxiliary outputs such as
-    distograms and pLDDT scores. If using the pTM models then the pTM logits
-    will also be contained in this file.
+    various NumPy arrays directly produced by the model. In addition to the
+    output of the structure module, this includes auxiliary outputs such as:
+
+    *   Distograms (`distogram/logits` contains a NumPy array of shape [N_res,
+        N_res, N_bins] and `distogram/bin_edges` contains the definition of the
+        bins).
+    *   Per-residue pLDDT scores (`plddt` contains a NumPy array of shape
+        [N_res] with the range of possible values from `0` to `100`, where `100`
+        means most confident). This can serve to identify sequence regions
+        predicted with high confidence or as an overall per-target confidence
+        score when averaged across residues.
+    *   Present only if using pTM models: predicted TM-score (`ptm` field
+        contains a scalar). As a predictor of a global superposition metric,
+        this score is designed to also assess whether the model is confident in
+        the overall domain packing.
+    *   Present only if using pTM models: predicted pairwise aligned errors
+        (`predicted_aligned_error` contains a NumPy array of shape [N_res,
+        N_res] with the range of possible values from `0` to
+        `max_predicted_aligned_error`, where `0` means most confident). This can
+        serve for a visualisation of domain packing confidence within the
+        structure.
 
 This code has been tested to match mean top-1 accuracy on a CASP14 test set with
 pLDDT ranking over 5 model predictions (some CASP targets were run with earlier
@@ -284,6 +340,17 @@ If you use the code or data in this package, please cite:
 }
 ```
 
+## Community contributions
+
+Colab notebooks provided by the community (please note that these notebooks may
+vary from our full AlphaFold system and we did not validate their accuracy):
+
+*   The [ColabFold AlphaFold2 notebook](https://colab.research.google.com/github/sokrypton/ColabFold/blob/main/AlphaFold2.ipynb)
+    by Martin Steinegger, Sergey Ovchinnikov and Milot Mirdita, which uses an
+    API hosted at the Södinglab based on the MMseqs2 server [(Mirdita et al.
+    2019, Bioinformatics)](https://academic.oup.com/bioinformatics/article/35/16/2856/5280135)
+    for the multiple sequence alignment creation.
+
 ## Acknowledgements
 
 AlphaFold communicates with and/or references the following separate libraries
@@ -292,6 +359,7 @@ and packages:
 *   [Abseil](https://github.com/abseil/abseil-py)
 *   [Biopython](https://biopython.org)
 *   [Chex](https://github.com/deepmind/chex)
+*   [Colab](https://research.google.com/colaboratory/)
 *   [Docker](https://www.docker.com)
 *   [HH Suite](https://github.com/soedinglab/hh-suite)
 *   [HMMER Suite](http://eddylab.org/software/hmmer)
@@ -299,18 +367,20 @@ and packages:
 *   [Immutabledict](https://github.com/corenting/immutabledict)
 *   [JAX](https://github.com/google/jax/)
 *   [Kalign](https://msa.sbc.su.se/cgi-bin/msa.cgi)
+*   [matplotlib](https://matplotlib.org/)
 *   [ML Collections](https://github.com/google/ml_collections)
 *   [NumPy](https://numpy.org)
 *   [OpenMM](https://github.com/openmm/openmm)
 *   [OpenStructure](https://openstructure.org)
+*   [pymol3d](https://github.com/avirshup/py3dmol)
 *   [SciPy](https://scipy.org)
 *   [Sonnet](https://github.com/deepmind/sonnet)
 *   [TensorFlow](https://github.com/tensorflow/tensorflow)
 *   [Tree](https://github.com/deepmind/tree)
+*   [tqdm](https://github.com/tqdm/tqdm)
 
 We thank all their contributors and maintainers!
 
-
 ## License and Disclaimer
 
 This is not an officially supported Google product.
@@ -349,3 +419,10 @@ before use.
 The following databases have been mirrored by DeepMind, and are available with reference to the following:
 
 *   [BFD](https://bfd.mmseqs.com/) (unmodified), by Steinegger M. and Söding J., available under a [Creative Commons Attribution-ShareAlike 4.0 International License](http://creativecommons.org/licenses/by-sa/4.0/).
+
+*   [BFD](https://bfd.mmseqs.com/) (modified), by Steinegger M. and Söding J., modified by DeepMind, available under a [Creative Commons Attribution-ShareAlike 4.0 International License](http://creativecommons.org/licenses/by-sa/4.0/). See the Methods section of the [AlphaFold proteome paper]
+(https://www.nature.com/articles/s41586-021-03828-1) for details.
+
+*   [Uniclust30: v2018_08](http://wwwuser.gwdg.de/~compbiol/uniclust/2018_08/) (unmodified), by Mirdita M. et al., available under a [Creative Commons Attribution-ShareAlike 4.0 International License](http://creativecommons.org/licenses/by-sa/4.0/).
+
+*   [MGnify: v2018_12](http://ftp.ebi.ac.uk/pub/databases/metagenomics/peptide_database/current_release/README.txt) (unmodified), by Mitchell AL et al., available free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use under [CC0 1.0 Universal (CC0 1.0) Public Domain Dedication](https://creativecommons.org/publicdomain/zero/1.0/).

alphafold/common/protein.py

@@ -67,7 +67,7 @@ def from_pdb_string(pdb_str: str, chain_id: Optional[str] = None) -> Protein:
     A new `Protein` parsed from the pdb contents.
   """
   pdb_fh = io.StringIO(pdb_str)
-  parser = PDBParser()
+  parser = PDBParser(QUIET=True)
   structure = parser.get_structure('none', pdb_fh)
   models = list(structure.get_models())
   if len(models) != 1:
@@ -207,22 +207,25 @@ def ideal_atom_mask(prot: Protein) -> np.ndarray:
   return residue_constants.STANDARD_ATOM_MASK[prot.aatype]
 
 
-def from_prediction(features: FeatureDict, result: ModelOutput) -> Protein:
+def from_prediction(features: FeatureDict, result: ModelOutput,
+                    b_factors: Optional[np.ndarray] = None) -> Protein:
   """Assembles a protein from a prediction.
 
   Args:
     features: Dictionary holding model inputs.
     result: Dictionary holding model outputs.
+    b_factors: (Optional) B-factors to use for the protein.
 
   Returns:
     A protein instance.
   """
   fold_output = result['structure_module']
-  dist_per_residue = np.zeros_like(fold_output['final_atom_mask'])
+  if b_factors is None:
+    b_factors = np.zeros_like(fold_output['final_atom_mask'])
 
   return Protein(
       aatype=features['aatype'][0],
       atom_positions=fold_output['final_atom_positions'],
       atom_mask=fold_output['final_atom_mask'],
       residue_index=features['residue_index'][0] + 1,
-      b_factors=dist_per_residue)
+      b_factors=b_factors)

alphafold/data/parsers.py

@@ -16,7 +16,7 @@
 import collections
 import re
 import string
-from typing import Iterable, List, Optional, Sequence, Tuple
+from typing import Iterable, List, Optional, Sequence, Tuple, Dict
 
 import dataclasses
 
@@ -24,23 +24,14 @@ DeletionMatrix = Sequence[Sequence[int]]
 
 
 @dataclasses.dataclass(frozen=True)
-class HhrHit:
-  """Class representing a hit in an hhr file."""
+class TemplateHit:
+  """Class representing a template hit."""
   index: int
   name: str
-  prob_true: float
-  e_value: float
-  score: float
   aligned_cols: int
-  identity: float
-  similarity: float
   sum_probs: float
-  neff: float
   query: str
   hit_sequence: str
-  hit_dssp: str
-  column_score_code: str
-  confidence_scores: str
   indices_query: List[int]
   indices_hit: List[int]
 
@@ -75,7 +66,8 @@ def parse_fasta(fasta_string: str) -> Tuple[Sequence[str], Sequence[str]]:
 
 
 def parse_stockholm(
-    stockholm_string: str) -> Tuple[Sequence[str], DeletionMatrix]:
+    stockholm_string: str
+) -> Tuple[Sequence[str], DeletionMatrix, Sequence[str]]:
   """Parses sequences and deletion matrix from stockholm format alignment.
 
   Args:
@@ -89,6 +81,8 @@ def parse_stockholm(
       * The deletion matrix for the alignment as a list of lists. The element
         at `deletion_matrix[i][j]` is the number of residues deleted from
         the aligned sequence i at residue position j.
+      * The names of the targets matched, including the jackhmmer subsequence
+        suffix.
   """
   name_to_sequence = collections.OrderedDict()
   for line in stockholm_string.splitlines():
@@ -128,7 +122,7 @@ def parse_stockholm(
           deletion_count = 0
     deletion_matrix.append(deletion_vec)
 
-  return msa, deletion_matrix
+  return msa, deletion_matrix, list(name_to_sequence.keys())
 
 
 def parse_a3m(a3m_string: str) -> Tuple[Sequence[str], DeletionMatrix]:
@@ -242,7 +236,7 @@ def _update_hhr_residue_indices_list(
       counter += 1
 
 
-def _parse_hhr_hit(detailed_lines: Sequence[str]) -> HhrHit:
+def _parse_hhr_hit(detailed_lines: Sequence[str]) -> TemplateHit:
   """Parses the detailed HMM HMM comparison section for a single Hit.
 
   This works on .hhr files generated from both HHBlits and HHSearch.
@@ -271,7 +265,7 @@ def _parse_hhr_hit(detailed_lines: Sequence[str]) -> HhrHit:
     raise RuntimeError(
         'Could not parse section: %s. Expected this: \n%s to contain summary.' %
         (detailed_lines, detailed_lines[2]))
-  (prob_true, e_value, score, aligned_cols, identity, similarity, sum_probs,
+  (prob_true, e_value, _, aligned_cols, _, _, sum_probs,
    neff) = [float(x) for x in match.groups()]
 
   # The next section reads the detailed comparisons. These are in a 'human
@@ -280,9 +274,6 @@ def _parse_hhr_hit(detailed_lines: Sequence[str]) -> HhrHit:
   # that with a regexp in order to deduce the fixed length used for that block.
   query = ''
   hit_sequence = ''
-  hit_dssp = ''
-  column_score_code = ''
-  confidence_scores = ''
   indices_query = []
   indices_hit = []
   length_block = None
@@ -312,17 +303,10 @@ def _parse_hhr_hit(detailed_lines: Sequence[str]) -> HhrHit:
       _update_hhr_residue_indices_list(delta_query, start, indices_query)
 
     elif line.startswith('T '):
-      # Parse the hit dssp line.
-      if line.startswith('T ss_dssp'):
-        #        T ss_dssp      hit_dssp
-        patt = r'T ss_dssp[\t ]*([A-Z-]*)'
-        groups = _get_hhr_line_regex_groups(patt, line)
-        assert len(groups[0]) == length_block
-        hit_dssp += groups[0]
-
       # Parse the hit sequence.
-      elif (not line.startswith('T ss_pred') and
-            not line.startswith('T Consensus')):
+      if (not line.startswith('T ss_dssp') and
+          not line.startswith('T ss_pred') and
+          not line.startswith('T Consensus')):
         # Thus the first 17 characters must be 'T <hit_name> ', and we can
         # parse everything after that.
         #              start    sequence       end     total_sequence_length
@@ -336,38 +320,19 @@ def _parse_hhr_hit(detailed_lines: Sequence[str]) -> HhrHit:
         hit_sequence += delta_hit_sequence
         _update_hhr_residue_indices_list(delta_hit_sequence, start, indices_hit)
 
-    # Parse the column score line.
-    elif line.startswith(' ' * 22):
-      assert length_block
-      column_score_code += line[22:length_block + 22]
-
-    # Update confidence score.
-    elif line.startswith('Confidence'):
-      assert length_block
-      confidence_scores += line[22:length_block + 22]
-
-  return HhrHit(
+  return TemplateHit(
       index=number_of_hit,
       name=name_hit,
-      prob_true=prob_true,
-      e_value=e_value,
-      score=score,
       aligned_cols=int(aligned_cols),
-      identity=identity,
-      similarity=similarity,
       sum_probs=sum_probs,
-      neff=neff,
       query=query,
       hit_sequence=hit_sequence,
-      hit_dssp=hit_dssp,
-      column_score_code=column_score_code,
-      confidence_scores=confidence_scores,
       indices_query=indices_query,
       indices_hit=indices_hit,
   )
 
 
-def parse_hhr(hhr_string: str) -> Sequence[HhrHit]:
+def parse_hhr(hhr_string: str) -> Sequence[TemplateHit]:
   """Parses the content of an entire HHR file."""
   lines = hhr_string.splitlines()
 
@@ -383,3 +348,18 @@ def parse_hhr(hhr_string: str) -> Sequence[HhrHit]:
     for i in range(len(block_starts) - 1):
       hits.append(_parse_hhr_hit(lines[block_starts[i]:block_starts[i + 1]]))
   return hits
+
+
+def parse_e_values_from_tblout(tblout: str) -> Dict[str, float]:
+  """Parse target to e-value mapping parsed from Jackhmmer tblout string."""
+  e_values = {'query': 0}
+  lines = [line for line in tblout.splitlines() if line[0] != '#']
+  # As per http://eddylab.org/software/hmmer/Userguide.pdf fields are
+  # space-delimited. Relevant fields are (1) target name:  and
+  # (5) E-value (full sequence) (numbering from 1).
+  for line in lines:
+    fields = line.split()
+    e_value = fields[4]
+    target_name = fields[0]
+    e_values[target_name] = float(e_value)
+  return e_values

alphafold/data/pipeline.py

@@ -15,7 +15,7 @@
 """Functions for building the input features for the AlphaFold model."""
 
 import os
-from typing import Mapping, Sequence
+from typing import Mapping, Optional, Sequence
 
 import numpy as np
 
@@ -88,19 +88,27 @@ class DataPipeline:
                hhsearch_binary_path: str,
                uniref90_database_path: str,
                mgnify_database_path: str,
-               bfd_database_path: str,
-               uniclust30_database_path: str,
+               bfd_database_path: Optional[str],
+               uniclust30_database_path: Optional[str],
+               small_bfd_database_path: Optional[str],
                pdb70_database_path: str,
                template_featurizer: templates.TemplateHitFeaturizer,
+               use_small_bfd: bool,
                mgnify_max_hits: int = 501,
                uniref_max_hits: int = 10000):
     """Constructs a feature dict for a given FASTA file."""
+    self._use_small_bfd = use_small_bfd
     self.jackhmmer_uniref90_runner = jackhmmer.Jackhmmer(
         binary_path=jackhmmer_binary_path,
         database_path=uniref90_database_path)
-    self.hhblits_bfd_uniclust_runner = hhblits.HHBlits(
-        binary_path=hhblits_binary_path,
-        databases=[bfd_database_path, uniclust30_database_path])
+    if use_small_bfd:
+      self.jackhmmer_small_bfd_runner = jackhmmer.Jackhmmer(
+          binary_path=jackhmmer_binary_path,
+          database_path=small_bfd_database_path)
+    else:
+      self.hhblits_bfd_uniclust_runner = hhblits.HHBlits(
+          binary_path=hhblits_binary_path,
+          databases=[bfd_database_path, uniclust30_database_path])
     self.jackhmmer_mgnify_runner = jackhmmer.Jackhmmer(
         binary_path=jackhmmer_binary_path,
         database_path=mgnify_database_path)
@@ -124,9 +132,9 @@ class DataPipeline:
     num_res = len(input_sequence)
 
     jackhmmer_uniref90_result = self.jackhmmer_uniref90_runner.query(
-        input_fasta_path)
+        input_fasta_path)[0]
     jackhmmer_mgnify_result = self.jackhmmer_mgnify_runner.query(
-        input_fasta_path)
+        input_fasta_path)[0]
 
     uniref90_msa_as_a3m = parsers.convert_stockholm_to_a3m(
         jackhmmer_uniref90_result['sto'], max_sequences=self.uniref_max_hits)
@@ -140,29 +148,40 @@ class DataPipeline:
     with open(mgnify_out_path, 'w') as f:
       f.write(jackhmmer_mgnify_result['sto'])
 
-    uniref90_msa, uniref90_deletion_matrix = parsers.parse_stockholm(
+    uniref90_msa, uniref90_deletion_matrix, _ = parsers.parse_stockholm(
         jackhmmer_uniref90_result['sto'])
-    mgnify_msa, mgnify_deletion_matrix = parsers.parse_stockholm(
+    mgnify_msa, mgnify_deletion_matrix, _ = parsers.parse_stockholm(
         jackhmmer_mgnify_result['sto'])
     hhsearch_hits = parsers.parse_hhr(hhsearch_result)
     mgnify_msa = mgnify_msa[:self.mgnify_max_hits]
     mgnify_deletion_matrix = mgnify_deletion_matrix[:self.mgnify_max_hits]
 
-    hhblits_bfd_uniclust_result = self.hhblits_bfd_uniclust_runner.query(
-        input_fasta_path)
+    if self._use_small_bfd:
+      jackhmmer_small_bfd_result = self.jackhmmer_small_bfd_runner.query(
+          input_fasta_path)[0]
 
-    bfd_out_path = os.path.join(msa_output_dir, 'bfd_uniclust_hits.a3m')
-    with open(bfd_out_path, 'w') as f:
-      f.write(hhblits_bfd_uniclust_result['a3m'])
+      bfd_out_path = os.path.join(msa_output_dir, 'small_bfd_hits.a3m')
+      with open(bfd_out_path, 'w') as f:
+        f.write(jackhmmer_small_bfd_result['sto'])
 
-    bfd_msa, bfd_deletion_matrix = parsers.parse_a3m(
-        hhblits_bfd_uniclust_result['a3m'])
+      bfd_msa, bfd_deletion_matrix, _ = parsers.parse_stockholm(
+          jackhmmer_small_bfd_result['sto'])
+    else:
+      hhblits_bfd_uniclust_result = self.hhblits_bfd_uniclust_runner.query(
+          input_fasta_path)
+
+      bfd_out_path = os.path.join(msa_output_dir, 'bfd_uniclust_hits.a3m')
+      with open(bfd_out_path, 'w') as f:
+        f.write(hhblits_bfd_uniclust_result['a3m'])
+
+      bfd_msa, bfd_deletion_matrix = parsers.parse_a3m(
+          hhblits_bfd_uniclust_result['a3m'])
 
     templates_result = self.template_featurizer.get_templates(
         query_sequence=input_sequence,
         query_pdb_code=None,
         query_release_date=None,
-        hhr_hits=hhsearch_hits)
+        hits=hhsearch_hits)
 
     sequence_features = make_sequence_features(
         sequence=input_sequence,

alphafold/data/templates.py

@@ -93,19 +93,12 @@ TEMPLATE_FEATURES = {
     'template_all_atom_masks': np.float32,
     'template_all_atom_positions': np.float32,
     'template_domain_names': np.object,
-    'template_e_value': np.float32,
-    'template_neff': np.float32,
-    'template_prob_true': np.float32,
-    'template_release_date': np.object,
-    'template_score': np.float32,
-    'template_similarity': np.float32,
     'template_sequence': np.object,
     'template_sum_probs': np.float32,
-    'template_confidence_scores': np.int64
 }
 
 
-def _get_pdb_id_and_chain(hit: parsers.HhrHit) -> Tuple[str, str]:
+def _get_pdb_id_and_chain(hit: parsers.TemplateHit) -> Tuple[str, str]:
   """Returns PDB id and chain id for an HHSearch Hit."""
   # PDB ID: 4 letters. Chain ID: 1+ alphanumeric letters or "." if unknown.
   id_match = re.match(r'[a-zA-Z\d]{4}_[a-zA-Z0-9.]+', hit.name)
@@ -175,7 +168,7 @@ def _parse_release_dates(path: str) -> Mapping[str, datetime.datetime]:
 
 
 def _assess_hhsearch_hit(
-    hit: parsers.HhrHit,
+    hit: parsers.TemplateHit,
     hit_pdb_code: str,
     query_sequence: str,
     query_pdb_code: Optional[str],
@@ -487,7 +480,6 @@ def _extract_template_features(
     template_sequence: str,
     query_sequence: str,
     template_chain_id: str,
-    confidence_scores: str,
     kalign_binary_path: str) -> Tuple[Dict[str, Any], Optional[str]]:
   """Parses atom positions in the target structure and aligns with the query.
 
@@ -495,21 +487,6 @@ def _extract_template_features(
   with their corresponding residue in the query sequence, according to the
   alignment mapping provided.
 
-  Note that we only extract at most 500 templates because of HHSearch settings.
-
-  We set missing/invalid confidence scores to the default value of -1.
-  Note: We now have 4 types of confidence scores:
-   1. Valid scores
-   2. Invalid scores of residues not in both the query sequence and template
-      sequence
-   3. Missing scores because we don't have the secondary structure, and HHAlign
-      doesn't produce the posterior probabilities in this case.
-   4. Missing scores because of a different template sequence in PDB70,
-      invalidating the previously computed confidence scores. (Though in theory
-      HHAlign can be run on these to recompute the correct confidence scores).
-   We handle invalid and missing scores by setting them to -1, but consider
-   adding masks for the different types.
-
   Args:
     mmcif_object: mmcif_parsing.MmcifObject representing the template.
     pdb_id: PDB code for the template.
@@ -521,11 +498,6 @@ def _extract_template_features(
       protein.
     template_chain_id: String ID describing which chain in the structure proto
       should be used.
-    confidence_scores: String containing per-residue confidence scores, where
-      each character represents the *TRUNCATED* posterior probability that the
-      corresponding template residue is correctly aligned with the query
-      residue, given the database match is correct (0 corresponds approximately
-      to 0-10%, 9 to 90-100%).
     kalign_binary_path: The path to a kalign executable used for template
         realignment.
 
@@ -577,8 +549,6 @@ def _extract_template_features(
     template_sequence = seqres
     # No mapping offset, the query is aligned to the actual sequence.
     mapping_offset = 0
-    # Confidence scores were based on the previous sequence, so they are invalid
-    confidence_scores = None
 
   try:
     # Essentially set to infinity - we don't want to reject templates unless
@@ -594,7 +564,6 @@ def _extract_template_features(
   all_atom_masks = np.split(all_atom_mask, all_atom_mask.shape[0])
 
   output_templates_sequence = []
-  output_confidence_scores = []
   templates_all_atom_positions = []
   templates_all_atom_masks = []
 
@@ -604,15 +573,12 @@ def _extract_template_features(
         np.zeros((residue_constants.atom_type_num, 3)))
     templates_all_atom_masks.append(np.zeros(residue_constants.atom_type_num))
     output_templates_sequence.append('-')
-    output_confidence_scores.append(-1)
 
   for k, v in mapping.items():
     template_index = v + mapping_offset
     templates_all_atom_positions[k] = all_atom_positions[template_index][0]
     templates_all_atom_masks[k] = all_atom_masks[template_index][0]
     output_templates_sequence[k] = template_sequence[v]
-    if confidence_scores and confidence_scores[v] != ' ':
-      output_confidence_scores[k] = int(confidence_scores[v])
 
   # Alanine (AA with the lowest number of atoms) has 5 atoms (C, CA, CB, N, O).
   if np.sum(templates_all_atom_masks) < 5:
@@ -627,13 +593,13 @@ def _extract_template_features(
       output_templates_sequence, residue_constants.HHBLITS_AA_TO_ID)
 
   return (
-      {'template_all_atom_positions': np.array(templates_all_atom_positions),
-       'template_all_atom_masks': np.array(templates_all_atom_masks),
-       'template_sequence': output_templates_sequence.encode(),
-       'template_aatype': np.array(templates_aatype),
-       'template_confidence_scores': np.array(output_confidence_scores),
-       'template_domain_names': f'{pdb_id.lower()}_{chain_id}'.encode(),
-       'template_release_date': mmcif_object.header['release_date'].encode()},
+      {
+          'template_all_atom_positions': np.array(templates_all_atom_positions),
+          'template_all_atom_masks': np.array(templates_all_atom_masks),
+          'template_sequence': output_templates_sequence.encode(),
+          'template_aatype': np.array(templates_aatype),
+          'template_domain_names': f'{pdb_id.lower()}_{chain_id}'.encode(),
+      },
       warning)
 
 
@@ -704,7 +670,7 @@ class SingleHitResult:
 def _process_single_hit(
     query_sequence: str,
     query_pdb_code: Optional[str],
-    hit: parsers.HhrHit,
+    hit: parsers.TemplateHit,
     mmcif_dir: str,
     max_template_date: datetime.datetime,
     release_dates: Mapping[str, datetime.datetime],
@@ -745,9 +711,6 @@ def _process_single_hit(
   # The mapping is from the query to the actual hit sequence, so we need to
   # remove gaps (which regardless have a missing confidence score).
   template_sequence = hit.hit_sequence.replace('-', '')
-  confidence_scores = ''.join(
-      [cs for t, cs in zip(hit.hit_sequence, hit.confidence_scores)
-       if t != '-'])
 
   cif_path = os.path.join(mmcif_dir, hit_pdb_code + '.cif')
   logging.info('Reading PDB entry from %s. Query: %s, template: %s',
@@ -779,14 +742,8 @@ def _process_single_hit(
         template_sequence=template_sequence,
         query_sequence=query_sequence,
         template_chain_id=hit_chain_id,
-        confidence_scores=confidence_scores,
         kalign_binary_path=kalign_binary_path)
-    features['template_e_value'] = [hit.e_value]
     features['template_sum_probs'] = [hit.sum_probs]
-    features['template_prob_true'] = [hit.prob_true]
-    features['template_score'] = [hit.score]
-    features['template_neff'] = [hit.neff]
-    features['template_similarity'] = [hit.similarity]
 
     # It is possible there were some errors when parsing the other chains in the
     # mmCIF file, but the template features for the chain we want were still
@@ -887,7 +844,7 @@ class TemplateHitFeaturizer:
       query_sequence: str,
       query_pdb_code: Optional[str],
       query_release_date: Optional[datetime.datetime],
-      hhr_hits: Sequence[parsers.HhrHit]) -> TemplateSearchResult:
+      hits: Sequence[parsers.TemplateHit]) -> TemplateSearchResult:
     """Computes the templates for given query sequence (more details above)."""
     logging.info('Searching for template for: %s', query_pdb_code)
 
@@ -909,8 +866,8 @@ class TemplateHitFeaturizer:
     errors = []
     warnings = []
 
-    for hit in sorted(hhr_hits, key=lambda x: x.sum_probs, reverse=True):
-      # We got all the templates we wanted, stop processing HHSearch hits.
+    for hit in sorted(hits, key=lambda x: x.sum_probs, reverse=True):
+      # We got all the templates we wanted, stop processing hits.
       if num_hits >= self._max_hits:
         break
 

alphafold/data/tools/__init__.py

+# Copyright 2021 DeepMind Technologies Limited
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#      http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+"""Python wrappers for third party tools."""

alphafold/data/tools/hmmbuild.py

+# Copyright 2021 DeepMind Technologies Limited
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#      http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+"""A Python wrapper for hmmbuild - construct HMM profiles from MSA."""
+
+import os
+import re
+import subprocess
+
+from absl import logging
+
+# Internal import (7716).
+
+from alphafold.data.tools import utils
+
+
+class Hmmbuild(object):
+  """Python wrapper of the hmmbuild binary."""
+
+  def __init__(self,
+               *,
+               binary_path: str,
+               singlemx: bool = False):
+    """Initializes the Python hmmbuild wrapper.
+
+    Args:
+      binary_path: The path to the hmmbuild executable.
+      singlemx: Whether to use --singlemx flag. If True, it forces HMMBuild to
+        just use a common substitution score matrix.
+
+    Raises:
+      RuntimeError: If hmmbuild binary not found within the path.
+    """
+    self.binary_path = binary_path
+    self.singlemx = singlemx
+
+  def build_profile_from_sto(self, sto: str, model_construction='fast') -> str:
+    """Builds a HHM for the aligned sequences given as an A3M string.
+
+    Args:
+      sto: A string with the aligned sequences in the Stockholm format.
+      model_construction: Whether to use reference annotation in the msa to
+        determine consensus columns ('hand') or default ('fast').
+
+    Returns:
+      A string with the profile in the HMM format.
+
+    Raises:
+      RuntimeError: If hmmbuild fails.
+    """
+    return self._build_profile(sto, model_construction=model_construction)
+
+  def build_profile_from_a3m(self, a3m: str) -> str:
+    """Builds a HHM for the aligned sequences given as an A3M string.
+
+    Args:
+      a3m: A string with the aligned sequences in the A3M format.
+
+    Returns:
+      A string with the profile in the HMM format.
+
+    Raises:
+      RuntimeError: If hmmbuild fails.
+    """
+    lines = []
+    for line in a3m.splitlines():
+      if not line.startswith('>'):
+        line = re.sub('[a-z]+', '', line)  # Remove inserted residues.
+      lines.append(line + '\n')
+    msa = ''.join(lines)
+    return self._build_profile(msa, model_construction='fast')
+
+  def _build_profile(self, msa: str, model_construction: str = 'fast') -> str:
+    """Builds a HMM for the aligned sequences given as an MSA string.
+
+    Args:
+      msa: A string with the aligned sequences, in A3M or STO format.
+      model_construction: Whether to use reference annotation in the msa to
+        determine consensus columns ('hand') or default ('fast').
+
+    Returns:
+      A string with the profile in the HMM format.
+
+    Raises:
+      RuntimeError: If hmmbuild fails.
+      ValueError: If unspecified arguments are provided.
+    """
+    if model_construction not in {'hand', 'fast'}:
+      raise ValueError(f'Invalid model_construction {model_construction} - only'
+                       'hand and fast supported.')
+
+    with utils.tmpdir_manager(base_dir='/tmp') as query_tmp_dir:
+      input_query = os.path.join(query_tmp_dir, 'query.msa')
+      output_hmm_path = os.path.join(query_tmp_dir, 'output.hmm')
+
+      with open(input_query, 'w') as f:
+        f.write(msa)
+
+      cmd = [self.binary_path]
+      # If adding flags, we have to do so before the output and input:
+
+      if model_construction == 'hand':
+        cmd.append(f'--{model_construction}')
+      if self.singlemx:
+        cmd.append('--singlemx')
+      cmd.extend([
+          '--amino',
+          output_hmm_path,
+          input_query,
+      ])
+
+      logging.info('Launching subprocess %s', cmd)
+      process = subprocess.Popen(cmd, stdout=subprocess.PIPE,
+                                 stderr=subprocess.PIPE)
+
+      with utils.timing('hmmbuild query'):
+        stdout, stderr = process.communicate()
+        retcode = process.wait()
+        logging.info('hmmbuild stdout:\n%s\n\nstderr:\n%s\n',
+                     stdout.decode('utf-8'), stderr.decode('utf-8'))
+
+      if retcode:
+        raise RuntimeError('hmmbuild failed\nstdout:\n%s\n\nstderr:\n%s\n'
+                           % (stdout.decode('utf-8'), stderr.decode('utf-8')))
+
+      with open(output_hmm_path, encoding='utf-8') as f:
+        hmm = f.read()
+
+    return hmm

alphafold/data/tools/hmmsearch.py

+# Copyright 2021 DeepMind Technologies Limited
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#      http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+"""A Python wrapper for hmmsearch - search profile against a sequence db."""
+
+import os
+import subprocess
+from typing import Optional, Sequence
+
+from absl import logging
+
+# Internal import (7716).
+
+from alphafold.data.tools import utils
+
+
+class Hmmsearch(object):
+  """Python wrapper of the hmmsearch binary."""
+
+  def __init__(self,
+               *,
+               binary_path: str,
+               database_path: str,
+               flags: Optional[Sequence[str]] = None):
+    """Initializes the Python hmmsearch wrapper.
+
+    Args:
+      binary_path: The path to the hmmsearch executable.
+      database_path: The path to the hmmsearch database (FASTA format).
+      flags: List of flags to be used by hmmsearch.
+
+    Raises:
+      RuntimeError: If hmmsearch binary not found within the path.
+    """
+    self.binary_path = binary_path
+    self.database_path = database_path
+    self.flags = flags
+
+    if not os.path.exists(self.database_path):
+      logging.error('Could not find hmmsearch database %s', database_path)
+      raise ValueError(f'Could not find hmmsearch database {database_path}')
+
+  def query(self, hmm: str) -> str:
+    """Queries the database using hmmsearch using a given hmm."""
+    with utils.tmpdir_manager(base_dir='/tmp') as query_tmp_dir:
+      hmm_input_path = os.path.join(query_tmp_dir, 'query.hmm')
+      a3m_out_path = os.path.join(query_tmp_dir, 'output.a3m')
+      with open(hmm_input_path, 'w') as f:
+        f.write(hmm)
+
+      cmd = [
+          self.binary_path,
+          '--noali',  # Don't include the alignment in stdout.
+          '--cpu', '8'
+      ]
+      # If adding flags, we have to do so before the output and input:
+      if self.flags:
+        cmd.extend(self.flags)
+      cmd.extend([
+          '-A', a3m_out_path,
+          hmm_input_path,
+          self.database_path,
+      ])
+
+      logging.info('Launching sub-process %s', cmd)
+      process = subprocess.Popen(
+          cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE)
+      with utils.timing(
+          f'hmmsearch ({os.path.basename(self.database_path)}) query'):
+        stdout, stderr = process.communicate()
+        retcode = process.wait()
+
+      if retcode:
+        raise RuntimeError(
+            'hmmsearch failed:\nstdout:\n%s\n\nstderr:\n%s\n' % (
+                stdout.decode('utf-8'), stderr.decode('utf-8')))
+
+      with open(a3m_out_path) as f:
+        a3m_out = f.read()
+
+    return a3m_out

alphafold/data/tools/jackhmmer.py

@@ -14,9 +14,12 @@
 
 """Library to run Jackhmmer from Python."""
 
+from concurrent import futures
+import glob
 import os
 import subprocess
-from typing import Any, Mapping, Optional
+from typing import Any, Callable, Mapping, Optional, Sequence
+from urllib import request
 
 from absl import logging
 
@@ -40,7 +43,9 @@ class Jackhmmer:
                filter_f2: float = 0.00005,
                filter_f3: float = 0.0000005,
                incdom_e: Optional[float] = None,
-               dom_e: Optional[float] = None):
+               dom_e: Optional[float] = None,
+               num_streamed_chunks: Optional[int] = None,
+               streaming_callback: Optional[Callable[[int], None]] = None):
     """Initializes the Python Jackhmmer wrapper.
 
     Args:
@@ -57,11 +62,15 @@ class Jackhmmer:
       incdom_e: Domain e-value criteria for inclusion of domains in MSA/next
         round.
       dom_e: Domain e-value criteria for inclusion in tblout.
+      num_streamed_chunks: Number of database chunks to stream over.
+      streaming_callback: Callback function run after each chunk iteration with
+        the iteration number as argument.
     """
     self.binary_path = binary_path
     self.database_path = database_path
+    self.num_streamed_chunks = num_streamed_chunks
 
-    if not os.path.exists(self.database_path):
+    if not os.path.exists(self.database_path) and num_streamed_chunks is None:
       logging.error('Could not find Jackhmmer database %s', database_path)
       raise ValueError(f'Could not find Jackhmmer database {database_path}')
 
@@ -75,9 +84,11 @@ class Jackhmmer:
     self.incdom_e = incdom_e
     self.dom_e = dom_e
     self.get_tblout = get_tblout
+    self.streaming_callback = streaming_callback
 
-  def query(self, input_fasta_path: str) -> Mapping[str, Any]:
-    """Queries the database using Jackhmmer."""
+  def _query_chunk(self, input_fasta_path: str, database_path: str
+                   ) -> Mapping[str, Any]:
+    """Queries the database chunk using Jackhmmer."""
     with utils.tmpdir_manager(base_dir='/tmp') as query_tmp_dir:
       sto_path = os.path.join(query_tmp_dir, 'output.sto')
 
@@ -114,13 +125,13 @@ class Jackhmmer:
         cmd_flags.extend(['--incdomE', str(self.incdom_e)])
 
       cmd = [self.binary_path] + cmd_flags + [input_fasta_path,
-                                              self.database_path]
+                                              database_path]
 
       logging.info('Launching subprocess "%s"', ' '.join(cmd))
       process = subprocess.Popen(
           cmd, stdout=subprocess.PIPE, stderr=subprocess.PIPE)
       with utils.timing(
-          f'Jackhmmer ({os.path.basename(self.database_path)}) query'):
+          f'Jackhmmer ({os.path.basename(database_path)}) query'):
         _, stderr = process.communicate()
         retcode = process.wait()
 
@@ -145,3 +156,43 @@ class Jackhmmer:
         e_value=self.e_value)
 
     return raw_output
+
+  def query(self, input_fasta_path: str) -> Sequence[Mapping[str, Any]]:
+    """Queries the database using Jackhmmer."""
+    if self.num_streamed_chunks is None:
+      return [self._query_chunk(input_fasta_path, self.database_path)]
+
+    db_basename = os.path.basename(self.database_path)
+    db_remote_chunk = lambda db_idx: f'{self.database_path}.{db_idx}'
+    db_local_chunk = lambda db_idx: f'/tmp/ramdisk/{db_basename}.{db_idx}'
+
+    # Remove existing files to prevent OOM
+    for f in glob.glob(db_local_chunk('[0-9]*')):
+      try:
+        os.remove(f)
+      except OSError:
+        print(f'OSError while deleting {f}')
+
+    # Download the (i+1)-th chunk while Jackhmmer is running on the i-th chunk
+    with futures.ThreadPoolExecutor(max_workers=2) as executor:
+      chunked_output = []
+      for i in range(1, self.num_streamed_chunks + 1):
+        # Copy the chunk locally
+        if i == 1:
+          future = executor.submit(
+              request.urlretrieve, db_remote_chunk(i), db_local_chunk(i))
+        if i < self.num_streamed_chunks:
+          next_future = executor.submit(
+              request.urlretrieve, db_remote_chunk(i+1), db_local_chunk(i+1))
+
+        # Run Jackhmmer with the chunk
+        future.result()
+        chunked_output.append(
+            self._query_chunk(input_fasta_path, db_local_chunk(i)))
+
+        # Remove the local copy of the chunk
+        os.remove(db_local_chunk(i))
+        future = next_future
+        if self.streaming_callback:
+          self.streaming_callback(i)
+    return chunked_output

alphafold/model/folding.py

@@ -492,7 +492,7 @@ class StructureModule(hk.Module):
         is_training=is_training,
         safe_key=safe_key)
 
-    representations['structure_module'] = output['act']
+    ret['representations'] = {'structure_module': output['act']}
 
     ret['traj'] = output['affine'] * jnp.array([1.] * 4 +
                                                [c.position_scale] * 3)
@@ -514,7 +514,8 @@ class StructureModule(hk.Module):
     if self.compute_loss:
       return ret
     else:
-      no_loss_features = ['final_atom_positions', 'final_atom_mask']
+      no_loss_features = ['final_atom_positions', 'final_atom_mask',
+                          'representations']
       no_loss_ret = {k: ret[k] for k in no_loss_features}
       return no_loss_ret
 

alphafold/model/modules.py

@@ -237,6 +237,10 @@ class AlphaFoldIteration(hk.Module):
         continue
       else:
         ret[name] = module(representations, batch, is_training)
+        if 'representations' in ret[name]:
+          # Extra representations from the head. Used by the structure module
+          # to provide activations for the PredictedLDDTHead.
+          representations.update(ret[name].pop('representations'))
       if compute_loss:
         total_loss += loss(module, head_config, ret, name)
 

alphafold/model/tf/__init__.py

+# Copyright 2021 DeepMind Technologies Limited
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#      http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+"""Alphafold model TensorFlow code."""

alphafold/model/tf/input_pipeline.py

@@ -146,13 +146,13 @@ def process_tensors_from_config(tensors, data_config):
     num_ensemble *= data_config.common.num_recycle + 1
 
   if isinstance(num_ensemble, tf.Tensor) or num_ensemble > 1:
-    dtype = tree.map_structure(lambda x: x.dtype,
-                               tensors_0)
+    fn_output_signature = tree.map_structure(
+        tf.TensorSpec.from_tensor, tensors_0)
     tensors = tf.map_fn(
         lambda x: wrap_ensemble_fn(tensors, x),
         tf.range(num_ensemble),
         parallel_iterations=1,
-        dtype=dtype)
+        fn_output_signature=fn_output_signature)
   else:
     tensors = tree.map_structure(lambda x: x[None],
                                  tensors_0)

alphafold/relax/amber_minimize.py

@@ -52,7 +52,7 @@ def _add_restraints(
     stiffness: unit.Unit,
     rset: str,
     exclude_residues: Sequence[int]):
-  """Adds a harmonic potential that restrains the end-to-end distance."""
+  """Adds a harmonic potential that restrains the system to a structure."""
   assert rset in ["non_hydrogen", "c_alpha"]
 
   force = openmm.CustomExternalForce(

alphafold/relax/amber_minimize_test.py

@@ -54,7 +54,6 @@ class AmberMinimizeTest(absltest.TestCase):
                                   max_attempts=1)
 
   def test_iterative_relax(self):
-    # This test can occasionally fail because of nondeterminism in OpenMM.
     prot = _load_test_protein(
         'alphafold/relax/testdata/with_violations.pdb'
         )

alphafold/relax/testdata/with_violations.pdb

 MODEL        0
-ATOM      1  N   ALA A   1       5.768  19.221  -8.798  1.00  8.37          N   
-ATOM      2  CA  ALA A   1       4.492  19.347  -8.097  1.00  8.37          C   
-ATOM      3  C   ALA A   1       3.383  18.608  -8.840  1.00  8.37          C   
-ATOM      4  CB  ALA A   1       4.124  20.818  -7.922  1.00  8.37          C   
-ATOM      5  O   ALA A   1       3.248  18.741 -10.058  1.00  8.37          O   
-ATOM      6  N   TYR A   2       3.155  17.339  -8.639  1.00  8.37          N   
-ATOM      7  CA  TYR A   2       2.187  16.356  -9.114  1.00  8.37          C   
-ATOM      8  C   TYR A   2       0.769  16.910  -9.047  1.00  8.37          C   
-ATOM      9  CB  TYR A   2       2.283  15.066  -8.293  1.00  8.37          C   
-ATOM     10  O   TYR A   2       0.388  17.539  -8.056  1.00  8.37          O   
-ATOM     11  CG  TYR A   2       3.629  14.388  -8.384  1.00  8.37          C   
-ATOM     12  CD1 TYR A   2       3.911  13.492  -9.413  1.00  8.37          C   
-ATOM     13  CD2 TYR A   2       4.619  14.640  -7.441  1.00  8.37          C   
-ATOM     14  CE1 TYR A   2       5.149  12.863  -9.499  1.00  8.37          C   
-ATOM     15  CE2 TYR A   2       5.860  14.017  -7.517  1.00  8.37          C   
-ATOM     16  OH  TYR A   2       7.342  12.512  -8.629  1.00  8.37          O   
-ATOM     17  CZ  TYR A   2       6.115  13.132  -8.549  1.00  8.37          C   
-ATOM     18  N   LYS A   3       0.113  17.192 -10.266  1.00  8.37          N   
-ATOM     19  CA  LYS A   3      -1.311  17.511 -10.301  1.00  8.37          C   
-ATOM     20  C   LYS A   3      -2.141  16.282 -10.660  1.00  8.37          C   
-ATOM     21  CB  LYS A   3      -1.585  18.638 -11.297  1.00  8.37          C   
-ATOM     22  O   LYS A   3      -1.794  15.540 -11.581  1.00  8.37          O   
-ATOM     23  CG  LYS A   3      -2.764  19.524 -10.921  1.00  8.37          C   
-ATOM     24  CD  LYS A   3      -2.915  20.693 -11.887  1.00  8.37          C   
-ATOM     25  CE  LYS A   3      -4.144  21.531 -11.562  1.00  8.37          C   
-ATOM     26  NZ  LYS A   3      -4.285  22.692 -12.492  1.00  8.37          N   
-ATOM     27  N   LEU A   4      -2.821  15.715  -9.765  1.00  8.37          N   
-ATOM     28  CA  LEU A   4      -3.763  14.618  -9.958  1.00  8.37          C   
-ATOM     29  C   LEU A   4      -5.033  15.107 -10.647  1.00  8.37          C   
-ATOM     30  CB  LEU A   4      -4.114  13.969  -8.617  1.00  8.37          C   
-ATOM     31  O   LEU A   4      -5.612  16.119 -10.244  1.00  8.37          O   
-ATOM     32  CG  LEU A   4      -3.017  13.127  -7.964  1.00  8.37          C   
-ATOM     33  CD1 LEU A   4      -3.187  13.117  -6.448  1.00  8.37          C   
-ATOM     34  CD2 LEU A   4      -3.031  11.707  -8.518  1.00  8.37          C   
-ATOM     35  N   ILE A   5      -5.290  14.656 -11.900  1.00  8.37          N   
-ATOM     36  CA  ILE A   5      -6.509  14.970 -12.638  1.00  8.37          C   
-ATOM     37  C   ILE A   5      -7.478  13.792 -12.559  1.00  8.37          C   
-ATOM     38  CB  ILE A   5      -6.203  15.313 -14.113  1.00  8.37          C   
-ATOM     39  O   ILE A   5      -7.116  12.660 -12.887  1.00  8.37          O   
-ATOM     40  CG1 ILE A   5      -5.157  16.431 -14.196  1.00  8.37          C   
-ATOM     41  CG2 ILE A   5      -7.484  15.706 -14.854  1.00  8.37          C   
-ATOM     42  CD1 ILE A   5      -4.623  16.678 -15.600  1.00  8.37          C   
-ATOM     43  N   LYS A   6      -8.523  13.865 -11.774  1.00  8.37          N   
-ATOM     44  CA  LYS A   6      -9.653  12.939 -11.749  1.00  8.37          C   
-ATOM     45  C   LYS A   6     -10.159  12.653 -13.160  1.00  8.37          C   
-ATOM     46  CB  LYS A   6     -10.786  13.499 -10.888  1.00  8.37          C   
-ATOM     47  O   LYS A   6     -10.449  13.579 -13.921  1.00  8.37          O   
-ATOM     48  CG  LYS A   6     -11.916  12.511 -10.636  1.00  8.37          C   
-ATOM     49  CD  LYS A   6     -12.996  13.114  -9.746  1.00  8.37          C   
-ATOM     50  CE  LYS A   6     -14.151  12.144  -9.532  1.00  8.37          C   
-ATOM     51  NZ  LYS A   6     -15.193  12.715  -8.628  1.00  8.37          N   
-ATOM     52  N   MET A   7      -9.953  11.400 -13.641  1.00  8.37          N   
-ATOM     53  CA  MET A   7     -10.557  11.053 -14.924  1.00  8.37          C   
-ATOM     54  C   MET A   7     -11.988  10.560 -14.737  1.00  8.37          C   
-ATOM     55  CB  MET A   7      -9.726   9.986 -15.639  1.00  8.37          C   
-ATOM     56  O   MET A   7     -12.286   9.859 -13.769  1.00  8.37          O   
-ATOM     57  CG  MET A   7      -8.309  10.428 -15.963  1.00  8.37          C   
-ATOM     58  SD  MET A   7      -7.875  10.163 -17.727  1.00  8.37          S   
-ATOM     59  CE  MET A   7      -8.049   8.360 -17.831  1.00  8.37          C   
-ATOM     60  N   ALA A   8     -13.048  11.272 -15.075  1.00  8.37          N   
-ATOM     61  CA  ALA A   8     -14.473  10.952 -15.121  1.00  8.37          C   
-ATOM     62  C   ALA A   8     -14.698   9.515 -15.583  1.00  8.37          C   
-ATOM     63  CB  ALA A   8     -15.207  11.924 -16.042  1.00  8.37          C   
-ATOM     64  O   ALA A   8     -14.010   9.031 -16.485  1.00  8.37          O   
-ATOM     65  N   GLY A   9     -15.138   8.526 -14.606  1.00  8.37          N   
-ATOM     66  CA  GLY A   9     -15.693   7.238 -14.991  1.00  8.37          C   
-ATOM     67  C   GLY A   9     -15.309   6.116 -14.046  1.00  8.37          C   
-ATOM     68  O   GLY A   9     -15.573   4.944 -14.325  1.00  8.37          O   
-ATOM     69  N   GLY A  10     -15.207   6.235 -12.662  1.00  8.37          N   
-ATOM     70  CA  GLY A  10     -14.879   5.081 -11.839  1.00  8.37          C   
-ATOM     71  C   GLY A  10     -15.853   4.867 -10.696  1.00  8.37          C   
-ATOM     72  O   GLY A  10     -16.454   5.822 -10.199  1.00  8.37          O   
-ATOM     73  N   ASN A  11     -16.871   3.971 -10.776  1.00  8.37          N   
-ATOM     74  CA  ASN A  11     -17.701   3.379  -9.732  1.00  8.37          C   
-ATOM     75  C   ASN A  11     -16.902   3.124  -8.457  1.00  8.37          C   
-ATOM     76  CB  ASN A  11     -18.340   2.080 -10.227  1.00  8.37          C   
-ATOM     77  O   ASN A  11     -15.677   2.992  -8.503  1.00  8.37          O   
-ATOM     78  CG  ASN A  11     -19.697   2.302 -10.864  1.00  8.37          C   
-ATOM     79  ND2 ASN A  11     -20.265   1.245 -11.433  1.00  8.37          N   
-ATOM     80  OD1 ASN A  11     -20.231   3.414 -10.845  1.00  8.37          O   
-ATOM     81  N   SER A  12     -17.087   3.734  -7.342  1.00  8.37          N   
-ATOM     82  CA  SER A  12     -16.646   3.662  -5.953  1.00  8.37          C   
-ATOM     83  C   SER A  12     -15.575   2.592  -5.768  1.00  8.37          C   
-ATOM     84  CB  SER A  12     -17.830   3.374  -5.029  1.00  8.37          C   
-ATOM     85  O   SER A  12     -14.773   2.663  -4.835  1.00  8.37          O   
-ATOM     86  OG  SER A  12     -18.520   2.208  -5.443  1.00  8.37          O   
-ATOM     87  N   ALA A  13     -14.854   2.038  -6.751  1.00  5.91          N   
-ATOM     88  CA  ALA A  13     -13.915   0.947  -6.503  1.00  5.91          C   
-ATOM     89  C   ALA A  13     -12.650   1.111  -7.340  1.00  5.91          C   
-ATOM     90  CB  ALA A  13     -14.573  -0.399  -6.797  1.00  5.91          C   
-ATOM     91  O   ALA A  13     -11.565   0.696  -6.926  1.00  5.91          O   
-ATOM     92  N   ILE A  14     -12.457   2.147  -8.089  1.00  5.91          N   
-ATOM     93  CA  ILE A  14     -11.225   2.246  -8.864  1.00  5.91          C   
-ATOM     94  C   ILE A  14     -11.071   3.664  -9.409  1.00  5.91          C   
-ATOM     95  CB  ILE A  14     -11.202   1.222 -10.021  1.00  5.91          C   
-ATOM     96  O   ILE A  14     -11.969   4.179 -10.079  1.00  5.91          O   
-ATOM     97  CG1 ILE A  14     -11.358  -0.203  -9.476  1.00  5.91          C   
-ATOM     98  CG2 ILE A  14      -9.913   1.358 -10.837  1.00  5.91          C   
-ATOM     99  CD1 ILE A  14     -11.493  -1.267 -10.556  1.00  5.91          C   
-ATOM    100  N   GLN A  15     -10.153   4.432  -8.949  1.00  5.91          N   
-ATOM    101  CA  GLN A  15      -9.830   5.771  -9.431  1.00  5.91          C   
-ATOM    102  C   GLN A  15      -8.512   5.775 -10.201  1.00  5.91          C   
-ATOM    103  CB  GLN A  15      -9.760   6.759  -8.266  1.00  5.91          C   
-ATOM    104  O   GLN A  15      -7.555   5.105  -9.807  1.00  5.91          O   
-ATOM    105  CG  GLN A  15     -11.089   6.960  -7.550  1.00  5.91          C   
-ATOM    106  CD  GLN A  15     -11.020   8.025  -6.472  1.00  5.91          C   
-ATOM    107  NE2 GLN A  15     -11.804   7.850  -5.414  1.00  5.91          N   
-ATOM    108  OE1 GLN A  15     -10.268   8.998  -6.589  1.00  5.91          O   
-ATOM    109  N   THR A  16      -8.494   6.123 -11.463  1.00  5.91          N   
-ATOM    110  CA  THR A  16      -7.314   6.200 -12.317  1.00  5.91          C   
-ATOM    111  C   THR A  16      -6.774   7.626 -12.366  1.00  5.91          C   
-ATOM    112  CB  THR A  16      -7.625   5.717 -13.746  1.00  5.91          C   
-ATOM    113  O   THR A  16      -7.536   8.578 -12.547  1.00  5.91          O   
-ATOM    114  CG2 THR A  16      -6.357   5.643 -14.590  1.00  5.91          C   
-ATOM    115  OG1 THR A  16      -8.222   4.415 -13.684  1.00  5.91          O   
-ATOM    116  N   TYR A  17      -5.563   7.815 -12.071  1.00  5.91          N   
-ATOM    117  CA  TYR A  17      -4.885   9.106 -12.115  1.00  5.91          C   
-ATOM    118  C   TYR A  17      -3.800   9.116 -13.185  1.00  5.91          C   
-ATOM    119  CB  TYR A  17      -4.276   9.441 -10.751  1.00  5.91          C   
-ATOM    120  O   TYR A  17      -3.177   8.087 -13.456  1.00  5.91          O   
-ATOM    121  CG  TYR A  17      -5.290   9.509  -9.634  1.00  5.91          C   
-ATOM    122  CD1 TYR A  17      -5.914  10.711  -9.305  1.00  5.91          C   
-ATOM    123  CD2 TYR A  17      -5.624   8.373  -8.905  1.00  5.91          C   
-ATOM    124  CE1 TYR A  17      -6.846  10.778  -8.276  1.00  5.91          C   
-ATOM    125  CE2 TYR A  17      -6.556   8.429  -7.873  1.00  5.91          C   
-ATOM    126  OH  TYR A  17      -8.084   9.696  -6.547  1.00  5.91          O   
-ATOM    127  CZ  TYR A  17      -7.161   9.634  -7.567  1.00  5.91          C   
-ATOM    128  N   ALA A  18      -3.734  10.216 -14.025  1.00  8.37          N   
-ATOM    129  CA  ALA A  18      -2.659  10.415 -14.993  1.00  8.37          C   
-ATOM    130  C   ALA A  18      -1.590  11.355 -14.441  1.00  8.37          C   
-ATOM    131  CB  ALA A  18      -3.217  10.962 -16.305  1.00  8.37          C   
-ATOM    132  O   ALA A  18      -1.904  12.310 -13.727  1.00  8.37          O   
-ATOM    133  N   ARG A  19      -0.258  10.896 -14.659  1.00  5.91          N   
-ATOM    134  CA  ARG A  19       0.913  11.702 -14.327  1.00  5.91          C   
-ATOM    135  C   ARG A  19       1.216  12.707 -15.433  1.00  5.91          C   
-ATOM    136  CB  ARG A  19       2.130  10.808 -14.083  1.00  5.91          C   
-ATOM    137  O   ARG A  19       0.819  12.511 -16.584  1.00  5.91          O   
-ATOM    138  CG  ARG A  19       2.002   9.913 -12.861  1.00  5.91          C   
-ATOM    139  CD  ARG A  19       3.235   9.041 -12.669  1.00  5.91          C   
-ATOM    140  NE  ARG A  19       4.402   9.834 -12.293  1.00  5.91          N   
-ATOM    141  NH1 ARG A  19       5.905   8.090 -12.481  1.00  5.91          N   
-ATOM    142  NH2 ARG A  19       6.632  10.173 -11.860  1.00  5.91          N   
-ATOM    143  CZ  ARG A  19       5.644   9.364 -12.212  1.00  5.91          C   
-ATOM    144  N   GLU A  20       1.764  13.929 -15.132  1.00  5.91          N   
-ATOM    145  CA  GLU A  20       2.230  14.988 -16.022  1.00  5.91          C   
-ATOM    146  C   GLU A  20       3.282  14.467 -16.997  1.00  5.91          C   
-ATOM    147  CB  GLU A  20       2.795  16.160 -15.216  1.00  5.91          C   
-ATOM    148  O   GLU A  20       3.391  14.958 -18.122  1.00  5.91          O   
-ATOM    149  CG  GLU A  20       1.745  17.177 -14.791  1.00  5.91          C   
-ATOM    150  CD  GLU A  20       2.338  18.410 -14.128  1.00  5.91          C   
-ATOM    151  OE1 GLU A  20       1.580  19.357 -13.819  1.00  5.91          O   
-ATOM    152  OE2 GLU A  20       3.572  18.429 -13.917  1.00  5.91          O   
-ATOM    153  N   ASP A  21       3.869  13.279 -16.744  1.00  5.91          N   
-ATOM    154  CA  ASP A  21       4.899  12.704 -17.604  1.00  5.91          C   
-ATOM    155  C   ASP A  21       4.315  11.627 -18.515  1.00  5.91          C   
-ATOM    156  CB  ASP A  21       6.037  12.122 -16.763  1.00  5.91          C   
-ATOM    157  O   ASP A  21       5.057  10.881 -19.158  1.00  5.91          O   
-ATOM    158  CG  ASP A  21       5.595  10.958 -15.893  1.00  5.91          C   
-ATOM    159  OD1 ASP A  21       4.391  10.624 -15.887  1.00  5.91          O   
-ATOM    160  OD2 ASP A  21       6.459  10.372 -15.205  1.00  5.91          O   
-ATOM    161  N   LYS A  22       3.030  11.522 -18.633  1.00  5.91          N   
-ATOM    162  CA  LYS A  22       2.244  10.697 -19.546  1.00  5.91          C   
-ATOM    163  C   LYS A  22       2.320   9.223 -19.158  1.00  5.91          C   
-ATOM    164  CB  LYS A  22       2.723  10.885 -20.986  1.00  5.91          C   
-ATOM    165  O   LYS A  22       2.104   8.344 -19.995  1.00  5.91          O   
-ATOM    166  CG  LYS A  22       2.478  12.280 -21.543  1.00  5.91          C   
-ATOM    167  CD  LYS A  22       2.761  12.342 -23.038  1.00  5.91          C   
-ATOM    168  CE  LYS A  22       2.533  13.742 -23.593  1.00  5.91          C   
-ATOM    169  NZ  LYS A  22       2.807  13.808 -25.060  1.00  5.91          N   
-ATOM    170  N   THR A  23       2.801   8.935 -17.894  1.00  5.91          N   
-ATOM    171  CA  THR A  23       2.696   7.582 -17.359  1.00  5.91          C   
-ATOM    172  C   THR A  23       1.400   7.410 -16.572  1.00  5.91          C   
-ATOM    173  CB  THR A  23       3.897   7.244 -16.456  1.00  5.91          C   
-ATOM    174  O   THR A  23       0.865   8.378 -16.027  1.00  5.91          O   
-ATOM    175  CG2 THR A  23       5.201   7.255 -17.247  1.00  5.91          C   
-ATOM    176  OG1 THR A  23       3.982   8.212 -15.403  1.00  5.91          O   
-ATOM    177  N   THR A  24       0.732   6.233 -16.858  1.00  5.91          N   
-ATOM    178  CA  THR A  24      -0.563   5.959 -16.245  1.00  5.91          C   
-ATOM    179  C   THR A  24      -0.389   5.229 -14.917  1.00  5.91          C   
-ATOM    180  CB  THR A  24      -1.457   5.124 -17.180  1.00  5.91          C   
-ATOM    181  O   THR A  24       0.444   4.327 -14.802  1.00  5.91          O   
-ATOM    182  CG2 THR A  24      -2.921   5.205 -16.758  1.00  5.91          C   
-ATOM    183  OG1 THR A  24      -1.329   5.615 -18.520  1.00  5.91          O   
-ATOM    184  N   GLN A  25      -0.746   5.755 -13.880  1.00  5.91          N   
-ATOM    185  CA  GLN A  25      -0.862   5.163 -12.551  1.00  5.91          C   
-ATOM    186  C   GLN A  25      -2.316   4.851 -12.213  1.00  5.91          C   
-ATOM    187  CB  GLN A  25      -0.265   6.094 -11.495  1.00  5.91          C   
-ATOM    188  O   GLN A  25      -3.212   5.647 -12.503  1.00  5.91          O   
-ATOM    189  CG  GLN A  25      -0.143   5.461 -10.115  1.00  5.91          C   
-ATOM    190  CD  GLN A  25       0.521   6.377  -9.105  1.00  5.91          C   
-ATOM    191  NE2 GLN A  25       1.341   5.802  -8.232  1.00  5.91          N   
-ATOM    192  OE1 GLN A  25       0.299   7.592  -9.110  1.00  5.91          O   
-ATOM    193  N   THR A  26      -2.535   3.537 -11.873  1.00  5.91          N   
-ATOM    194  CA  THR A  26      -3.874   3.151 -11.442  1.00  5.91          C   
-ATOM    195  C   THR A  26      -3.933   3.007  -9.924  1.00  5.91          C   
-ATOM    196  CB  THR A  26      -4.315   1.832 -12.103  1.00  5.91          C   
-ATOM    197  O   THR A  26      -3.109   2.309  -9.329  1.00  5.91          O   
-ATOM    198  CG2 THR A  26      -5.743   1.470 -11.708  1.00  5.91          C   
-ATOM    199  OG1 THR A  26      -4.245   1.971 -13.528  1.00  5.91          O   
-ATOM    200  N   LEU A  27      -4.771   3.714  -9.369  1.00  4.16          N   
-ATOM    201  CA  LEU A  27      -5.064   3.593  -7.945  1.00  4.16          C   
-ATOM    202  C   LEU A  27      -6.404   2.901  -7.722  1.00  4.16          C   
-ATOM    203  CB  LEU A  27      -5.071   4.973  -7.281  1.00  4.16          C   
-ATOM    204  O   LEU A  27      -7.407   3.266  -8.341  1.00  4.16          O   
-ATOM    205  CG  LEU A  27      -3.717   5.674  -7.159  1.00  4.16          C   
-ATOM    206  CD1 LEU A  27      -3.902   7.187  -7.163  1.00  4.16          C   
-ATOM    207  CD2 LEU A  27      -2.992   5.221  -5.896  1.00  4.16          C   
-ATOM    208  N   SER A  28      -6.331   1.756  -7.056  1.00  4.16          N   
-ATOM    209  CA  SER A  28      -7.583   1.107  -6.681  1.00  4.16          C   
-ATOM    210  C   SER A  28      -7.801   1.157  -5.172  1.00  4.16          C   
-ATOM    211  CB  SER A  28      -7.598  -0.346  -7.158  1.00  4.16          C   
-ATOM    212  O   SER A  28      -6.870   0.931  -4.397  1.00  4.16          O   
-ATOM    213  OG  SER A  28      -8.816  -0.979  -6.805  1.00  4.16          O   
-ATOM    214  N   THR A  29      -8.928   1.669  -4.768  1.00  4.16          N   
-ATOM    215  CA  THR A  29      -9.326   1.696  -3.365  1.00  4.16          C   
-ATOM    216  C   THR A  29     -10.478   0.728  -3.110  1.00  4.16          C   
-ATOM    217  CB  THR A  29      -9.739   3.115  -2.930  1.00  4.16          C   
-ATOM    218  O   THR A  29     -11.427   0.665  -3.894  1.00  4.16          O   
-ATOM    219  CG2 THR A  29      -8.558   4.077  -3.001  1.00  4.16          C   
-ATOM    220  OG1 THR A  29     -10.781   3.589  -3.792  1.00  4.16          O   
-ATOM    221  N   GLN A  30     -10.217  -0.218  -2.247  1.00  4.16          N   
-ATOM    222  CA  GLN A  30     -11.278  -1.134  -1.842  1.00  4.16          C   
-ATOM    223  C   GLN A  30     -11.677  -0.904  -0.387  1.00  4.16          C   
-ATOM    224  CB  GLN A  30     -10.840  -2.585  -2.044  1.00  4.16          C   
-ATOM    225  O   GLN A  30     -10.818  -0.710   0.475  1.00  4.16          O   
-ATOM    226  CG  GLN A  30     -10.649  -2.973  -3.504  1.00  4.16          C   
-ATOM    227  CD  GLN A  30     -10.153  -4.396  -3.674  1.00  4.16          C   
-ATOM    228  NE2 GLN A  30     -10.295  -4.934  -4.880  1.00  4.16          N   
-ATOM    229  OE1 GLN A  30      -9.645  -5.007  -2.728  1.00  4.16          O   
-ATOM    230  N   LYS A  31     -13.019  -0.740  -0.242  1.00  5.91          N   
-ATOM    231  CA  LYS A  31     -13.612  -0.622   1.087  1.00  5.91          C   
-ATOM    232  C   LYS A  31     -14.322  -1.912   1.489  1.00  5.91          C   
-ATOM    233  CB  LYS A  31     -14.590   0.552   1.136  1.00  5.91          C   
-ATOM    234  O   LYS A  31     -15.143  -2.436   0.734  1.00  5.91          O   
-ATOM    235  CG  LYS A  31     -13.925   1.917   1.035  1.00  5.91          C   
-ATOM    236  CD  LYS A  31     -14.939   3.045   1.178  1.00  5.91          C   
-ATOM    237  CE  LYS A  31     -14.277   4.411   1.065  1.00  5.91          C   
-ATOM    238  NZ  LYS A  31     -15.257   5.520   1.262  1.00  5.91          N   
-ATOM    239  N   THR A  32     -13.777  -2.518   2.572  1.00  5.91          N   
-ATOM    240  CA  THR A  32     -14.500  -3.689   3.055  1.00  5.91          C   
-ATOM    241  C   THR A  32     -14.952  -3.488   4.498  1.00  5.91          C   
-ATOM    242  CB  THR A  32     -13.635  -4.959   2.957  1.00  5.91          C   
-ATOM    243  O   THR A  32     -14.246  -2.867   5.295  1.00  5.91          O   
-ATOM    244  CG2 THR A  32     -14.486  -6.217   3.101  1.00  5.91          C   
-ATOM    245  OG1 THR A  32     -12.976  -4.984   1.685  1.00  5.91          O   
-ATOM    246  N   ILE A  33     -16.239  -3.778   4.823  1.00  5.91          N   
-ATOM    247  CA  ILE A  33     -16.766  -3.771   6.183  1.00  5.91          C   
-ATOM    248  C   ILE A  33     -16.558  -5.142   6.824  1.00  5.91          C   
-ATOM    249  CB  ILE A  33     -18.264  -3.390   6.207  1.00  5.91          C   
-ATOM    250  O   ILE A  33     -16.949  -6.165   6.257  1.00  5.91          O   
-ATOM    251  CG1 ILE A  33     -18.471  -2.000   5.595  1.00  5.91          C   
-ATOM    252  CG2 ILE A  33     -18.812  -3.446   7.636  1.00  5.91          C   
-ATOM    253  CD1 ILE A  33     -19.932  -1.619   5.405  1.00  5.91          C   
-ATOM    254  N   SER A  34     -15.633  -5.111   7.788  1.00  5.91          N   
-ATOM    255  CA  SER A  34     -15.442  -6.365   8.509  1.00  5.91          C   
-ATOM    256  C   SER A  34     -16.087  -6.313   9.890  1.00  5.91          C   
-ATOM    257  CB  SER A  34     -13.952  -6.684   8.644  1.00  5.91          C   
-ATOM    258  O   SER A  34     -16.167  -5.246  10.503  1.00  5.91          O   
-ATOM    259  OG  SER A  34     -13.363  -6.882   7.371  1.00  5.91          O   
-ATOM    260  N   VAL A  35     -16.775  -7.344  10.281  1.00  5.91          N   
-ATOM    261  CA  VAL A  35     -17.388  -7.484  11.598  1.00  5.91          C   
-ATOM    262  C   VAL A  35     -16.470  -8.291  12.513  1.00  5.91          C   
-ATOM    263  CB  VAL A  35     -18.777  -8.155  11.509  1.00  5.91          C   
-ATOM    264  O   VAL A  35     -16.047  -9.395  12.161  1.00  5.91          O   
-ATOM    265  CG1 VAL A  35     -19.404  -8.284  12.896  1.00  5.91          C   
-ATOM    266  CG2 VAL A  35     -19.692  -7.365  10.576  1.00  5.91          C   
-ATOM    267  N   LEU A  36     -15.872  -7.551  13.457  1.00  5.91          N   
-ATOM    268  CA  LEU A  36     -15.119  -8.266  14.482  1.00  5.91          C   
-ATOM    269  C   LEU A  36     -16.037  -8.719  15.613  1.00  5.91          C   
-ATOM    270  CB  LEU A  36     -14.000  -7.384  15.040  1.00  5.91          C   
-ATOM    271  O   LEU A  36     -16.756  -7.906  16.198  1.00  5.91          O   
-ATOM    272  CG  LEU A  36     -12.576  -7.742  14.610  1.00  5.91          C   
-ATOM    273  CD1 LEU A  36     -11.910  -6.549  13.933  1.00  5.91          C   
-ATOM    274  CD2 LEU A  36     -11.757  -8.209  15.809  1.00  5.91          C   
-ATOM    275  N   ARG A  37     -16.121 -10.032  15.815  1.00  5.91          N   
-ATOM    276  CA  ARG A  37     -16.917 -10.541  16.927  1.00  5.91          C   
-ATOM    277  C   ARG A  37     -16.027 -10.956  18.093  1.00  5.91          C   
-ATOM    278  CB  ARG A  37     -17.775 -11.725  16.475  1.00  5.91          C   
-ATOM    279  O   ARG A  37     -15.012 -11.629  17.898  1.00  5.91          O   
-ATOM    280  CG  ARG A  37     -18.950 -11.334  15.593  1.00  5.91          C   
-ATOM    281  CD  ARG A  37     -19.856 -12.522  15.300  1.00  5.91          C   
-ATOM    282  NE  ARG A  37     -20.927 -12.167  14.374  1.00  5.91          N   
-ATOM    283  NH1 ARG A  37     -20.845 -14.152  13.194  1.00  5.91          N   
-ATOM    284  NH2 ARG A  37     -22.352 -12.527  12.609  1.00  5.91          N   
-ATOM    285  CZ  ARG A  37     -21.372 -12.949  13.394  1.00  5.91          C   
-ATOM    286  N   ASN A  38     -16.161 -10.276  19.222  1.00  5.91          N   
-ATOM    287  CA  ASN A  38     -15.581 -10.726  20.483  1.00  5.91          C   
-ATOM    288  C   ASN A  38     -16.660 -11.139  21.480  1.00  5.91          C   
-ATOM    289  CB  ASN A  38     -14.692  -9.635  21.084  1.00  5.91          C   
-ATOM    290  O   ASN A  38     -17.236 -10.291  22.164  1.00  5.91          O   
-ATOM    291  CG  ASN A  38     -13.837 -10.143  22.228  1.00  5.91          C   
-ATOM    292  ND2 ASN A  38     -13.196  -9.226  22.942  1.00  5.91          N   
-ATOM    293  OD1 ASN A  38     -13.754 -11.351  22.469  1.00  5.91          O   
-ATOM    294  N   GLY A  39     -16.961 -12.400  21.584  1.00  5.91          N   
-ATOM    295  CA  GLY A  39     -18.067 -12.901  22.384  1.00  5.91          C   
-ATOM    296  C   GLY A  39     -19.420 -12.414  21.902  1.00  5.91          C   
-ATOM    297  O   GLY A  39     -19.773 -12.599  20.735  1.00  5.91          O   
-ATOM    298  N   SER A  40     -20.340 -11.775  22.726  1.00  5.91          N   
-ATOM    299  CA  SER A  40     -21.661 -11.263  22.378  1.00  5.91          C   
-ATOM    300  C   SER A  40     -21.567  -9.889  21.723  1.00  5.91          C   
-ATOM    301  CB  SER A  40     -22.550 -11.185  23.620  1.00  5.91          C   
-ATOM    302  O   SER A  40     -22.579  -9.328  21.297  1.00  5.91          O   
-ATOM    303  OG  SER A  40     -21.963 -10.353  24.607  1.00  5.91          O   
-ATOM    304  N   THR A  41     -20.280  -9.353  21.540  1.00  5.91          N   
-ATOM    305  CA  THR A  41     -20.126  -8.014  20.981  1.00  5.91          C   
-ATOM    306  C   THR A  41     -19.596  -8.082  19.552  1.00  5.91          C   
-ATOM    307  CB  THR A  41     -19.182  -7.154  21.842  1.00  5.91          C   
-ATOM    308  O   THR A  41     -18.754  -8.926  19.236  1.00  5.91          O   
-ATOM    309  CG2 THR A  41     -19.962  -6.341  22.870  1.00  5.91          C   
-ATOM    310  OG1 THR A  41     -18.259  -8.009  22.527  1.00  5.91          O   
-ATOM    311  N   SER A  42     -20.390  -7.482  18.613  1.00  5.91          N   
-ATOM    312  CA  SER A  42     -19.960  -7.328  17.228  1.00  5.91          C   
-ATOM    313  C   SER A  42     -19.527  -5.895  16.939  1.00  5.91          C   
-ATOM    314  CB  SER A  42     -21.081  -7.733  16.270  1.00  5.91          C   
-ATOM    315  O   SER A  42     -20.211  -4.944  17.325  1.00  5.91          O   
-ATOM    316  OG  SER A  42     -21.464  -9.081  16.484  1.00  5.91          O   
-ATOM    317  N   THR A  43     -18.228  -5.702  16.566  1.00  5.91          N   
-ATOM    318  CA  THR A  43     -17.744  -4.403  16.111  1.00  5.91          C   
-ATOM    319  C   THR A  43     -17.487  -4.418  14.607  1.00  5.91          C   
-ATOM    320  CB  THR A  43     -16.456  -3.997  16.851  1.00  5.91          C   
-ATOM    321  O   THR A  43     -16.846  -5.336  14.091  1.00  5.91          O   
-ATOM    322  CG2 THR A  43     -16.040  -2.575  16.489  1.00  5.91          C   
-ATOM    323  OG1 THR A  43     -16.680  -4.072  18.264  1.00  5.91          O   
-ATOM    324  N   ARG A  44     -18.239  -3.518  13.915  1.00  5.91          N   
-ATOM    325  CA  ARG A  44     -18.020  -3.348  12.482  1.00  5.91          C   
-ATOM    326  C   ARG A  44     -16.802  -2.471  12.215  1.00  5.91          C   
-ATOM    327  CB  ARG A  44     -19.258  -2.743  11.816  1.00  5.91          C   
-ATOM    328  O   ARG A  44     -16.673  -1.387  12.788  1.00  5.91          O   
-ATOM    329  CG  ARG A  44     -20.488  -3.634  11.879  1.00  5.91          C   
-ATOM    330  CD  ARG A  44     -21.695  -2.975  11.225  1.00  5.91          C   
-ATOM    331  NE  ARG A  44     -22.873  -3.836  11.278  1.00  5.91          N   
-ATOM    332  NH1 ARG A  44     -24.062  -2.656   9.687  1.00  5.91          N   
-ATOM    333  NH2 ARG A  44     -24.985  -4.508  10.674  1.00  5.91          N   
-ATOM    334  CZ  ARG A  44     -23.971  -3.665  10.546  1.00  5.91          C   
-ATOM    335  N   ILE A  45     -15.776  -2.964  11.560  1.00  5.91          N   
-ATOM    336  CA  ILE A  45     -14.576  -2.201  11.235  1.00  5.91          C   
-ATOM    337  C   ILE A  45     -14.485  -2.000   9.723  1.00  5.91          C   
-ATOM    338  CB  ILE A  45     -13.302  -2.900  11.760  1.00  5.91          C   
-ATOM    339  O   ILE A  45     -14.902  -2.866   8.950  1.00  5.91          O   
-ATOM    340  CG1 ILE A  45     -13.446  -3.221  13.252  1.00  5.91          C   
-ATOM    341  CG2 ILE A  45     -12.065  -2.033  11.502  1.00  5.91          C   
-ATOM    342  CD1 ILE A  45     -12.387  -4.178  13.784  1.00  5.91          C   
-ATOM    343  N   ILE A  46     -14.169  -0.811   9.299  1.00  5.91          N   
-ATOM    344  CA  ILE A  46     -13.948  -0.484   7.894  1.00  5.91          C   
-ATOM    345  C   ILE A  46     -12.481  -0.712   7.536  1.00  5.91          C   
-ATOM    346  CB  ILE A  46     -14.356   0.973   7.582  1.00  5.91          C   
-ATOM    347  O   ILE A  46     -11.584  -0.191   8.203  1.00  5.91          O   
-ATOM    348  CG1 ILE A  46     -15.832   1.199   7.925  1.00  5.91          C   
-ATOM    349  CG2 ILE A  46     -14.076   1.309   6.114  1.00  5.91          C   
-ATOM    350  CD1 ILE A  46     -16.267   2.657   7.857  1.00  5.91          C   
-ATOM    351  N   LYS A  47     -12.289  -1.607   6.646  1.00  5.91          N   
-ATOM    352  CA  LYS A  47     -10.952  -1.852   6.112  1.00  5.91          C   
-ATOM    353  C   LYS A  47     -10.769  -1.173   4.757  1.00  5.91          C   
-ATOM    354  CB  LYS A  47     -10.692  -3.354   5.984  1.00  5.91          C   
-ATOM    355  O   LYS A  47     -11.605  -1.323   3.864  1.00  5.91          O   
-ATOM    356  CG  LYS A  47     -10.602  -4.082   7.317  1.00  5.91          C   
-ATOM    357  CD  LYS A  47     -10.220  -5.545   7.131  1.00  5.91          C   
-ATOM    358  CE  LYS A  47     -10.142  -6.277   8.464  1.00  5.91          C   
-ATOM    359  NZ  LYS A  47      -9.819  -7.724   8.282  1.00  5.91          N   
-ATOM    360  N   VAL A  48      -9.884  -0.301   4.650  1.00  4.16          N   
-ATOM    361  CA  VAL A  48      -9.586   0.398   3.404  1.00  4.16          C   
-ATOM    362  C   VAL A  48      -8.284  -0.137   2.810  1.00  4.16          C   
-ATOM    363  CB  VAL A  48      -9.485   1.925   3.620  1.00  4.16          C   
-ATOM    364  O   VAL A  48      -7.261  -0.198   3.496  1.00  4.16          O   
-ATOM    365  CG1 VAL A  48      -9.205   2.639   2.299  1.00  4.16          C   
-ATOM    366  CG2 VAL A  48     -10.766   2.458   4.258  1.00  4.16          C   
-ATOM    367  N   HIS A  49      -8.432  -0.660   1.607  1.00  4.16          N   
-ATOM    368  CA  HIS A  49      -7.276  -1.150   0.864  1.00  4.16          C   
-ATOM    369  C   HIS A  49      -6.922  -0.213  -0.285  1.00  4.16          C   
-ATOM    370  CB  HIS A  49      -7.541  -2.559   0.329  1.00  4.16          C   
-ATOM    371  O   HIS A  49      -7.777   0.115  -1.111  1.00  4.16          O   
-ATOM    372  CG  HIS A  49      -7.731  -3.582   1.404  1.00  4.16          C   
-ATOM    373  CD2 HIS A  49      -8.803  -3.868   2.180  1.00  4.16          C   
-ATOM    374  ND1 HIS A  49      -6.735  -4.456   1.784  1.00  4.16          N   
-ATOM    375  CE1 HIS A  49      -7.188  -5.237   2.750  1.00  4.16          C   
-ATOM    376  NE2 HIS A  49      -8.440  -4.901   3.009  1.00  4.16          N   
-ATOM    377  N   ILE A  50      -5.746   0.249  -0.270  1.00  4.16          N   
-ATOM    378  CA  ILE A  50      -5.276   1.083  -1.371  1.00  4.16          C   
-ATOM    379  C   ILE A  50      -4.194   0.343  -2.154  1.00  4.16          C   
-ATOM    380  CB  ILE A  50      -4.738   2.439  -0.862  1.00  4.16          C   
-ATOM    381  O   ILE A  50      -3.185  -0.078  -1.584  1.00  4.16          O   
-ATOM    382  CG1 ILE A  50      -5.821   3.181  -0.071  1.00  4.16          C   
-ATOM    383  CG2 ILE A  50      -4.232   3.291  -2.030  1.00  4.16          C   
-ATOM    384  CD1 ILE A  50      -5.321   4.430   0.642  1.00  4.16          C   
-ATOM    385  N   ASN A  51      -4.548   0.012  -3.367  1.00  4.16          N   
-ATOM    386  CA  ASN A  51      -3.580  -0.622  -4.256  1.00  4.16          C   
-ATOM    387  C   ASN A  51      -3.073   0.350  -5.317  1.00  4.16          C   
-ATOM    388  CB  ASN A  51      -4.188  -1.860  -4.917  1.00  4.16          C   
-ATOM    389  O   ASN A  51      -3.864   1.052  -5.950  1.00  4.16          O   
-ATOM    390  CG  ASN A  51      -4.410  -2.996  -3.937  1.00  4.16          C   
-ATOM    391  ND2 ASN A  51      -5.513  -3.716  -4.103  1.00  4.16          N   
-ATOM    392  OD1 ASN A  51      -3.596  -3.224  -3.038  1.00  4.16          O   
-ATOM    393  N   SER A  52      -1.782   0.551  -5.360  1.00  4.16          N   
-ATOM    394  CA  SER A  52      -1.182   1.389  -6.394  1.00  4.16          C   
-ATOM    395  C   SER A  52      -0.338   0.560  -7.357  1.00  4.16          C   
-ATOM    396  CB  SER A  52      -0.323   2.486  -5.764  1.00  4.16          C   
-ATOM    397  O   SER A  52       0.515  -0.219  -6.929  1.00  4.16          O   
-ATOM    398  OG  SER A  52       0.259   3.305  -6.763  1.00  4.16          O   
-ATOM    399  N   THR A  53      -0.749   0.594  -8.588  1.00  5.91          N   
-ATOM    400  CA  THR A  53       0.057  -0.087  -9.595  1.00  5.91          C   
-ATOM    401  C   THR A  53       0.542   0.898 -10.655  1.00  5.91          C   
-ATOM    402  CB  THR A  53      -0.733  -1.223 -10.269  1.00  5.91          C   
-ATOM    403  O   THR A  53      -0.194   1.802 -11.053  1.00  5.91          O   
-ATOM    404  CG2 THR A  53      -1.004  -2.361  -9.291  1.00  5.91          C   
-ATOM    405  OG1 THR A  53      -1.984  -0.710 -10.746  1.00  5.91          O   
-ATOM    406  N   ALA A  54       1.819   1.053 -10.851  1.00  5.91          N   
-ATOM    407  CA  ALA A  54       2.360   1.866 -11.937  1.00  5.91          C   
-ATOM    408  C   ALA A  54       2.911   0.988 -13.057  1.00  5.91          C   
-ATOM    409  CB  ALA A  54       3.449   2.798 -11.411  1.00  5.91          C   
-ATOM    410  O   ALA A  54       3.581  -0.014 -12.797  1.00  5.91          O   
-ATOM    411  N   PRO A  55       2.415   1.238 -14.358  1.00  5.91          N   
-ATOM    412  CA  PRO A  55       3.094   0.566 -15.469  1.00  5.91          C   
-ATOM    413  C   PRO A  55       4.458   1.177 -15.783  1.00  5.91          C   
-ATOM    414  CB  PRO A  55       2.128   0.756 -16.640  1.00  5.91          C   
-ATOM    415  O   PRO A  55       4.632   2.394 -15.678  1.00  5.91          O   
-ATOM    416  CG  PRO A  55       1.179   1.817 -16.184  1.00  5.91          C   
-ATOM    417  CD  PRO A  55       1.322   1.979 -14.698  1.00  5.91          C   
-ATOM    418  N   VAL A  56       5.607   0.478 -15.612  1.00  5.91          N   
-ATOM    419  CA  VAL A  56       6.939   0.924 -16.007  1.00  5.91          C   
-ATOM    420  C   VAL A  56       7.122   0.735 -17.511  1.00  5.91          C   
-ATOM    421  CB  VAL A  56       8.043   0.168 -15.236  1.00  5.91          C   
-ATOM    422  O   VAL A  56       6.799  -0.325 -18.054  1.00  5.91          O   
-ATOM    423  CG1 VAL A  56       9.414   0.784 -15.513  1.00  5.91          C   
-ATOM    424  CG2 VAL A  56       7.745   0.171 -13.738  1.00  5.91          C   
-ATOM    425  N   THR A  57       7.122   1.839 -18.337  1.00  5.91          N   
-ATOM    426  CA  THR A  57       7.579   1.781 -19.721  1.00  5.91          C   
-ATOM    427  C   THR A  57       9.101   1.688 -19.785  1.00  5.91          C   
-ATOM    428  CB  THR A  57       7.104   3.011 -20.518  1.00  5.91          C   
-ATOM    429  O   THR A  57       9.804   2.515 -19.201  1.00  5.91          O   
-ATOM    430  CG2 THR A  57       6.808   2.645 -21.969  1.00  5.91          C   
-ATOM    431  OG1 THR A  57       5.912   3.532 -19.916  1.00  5.91          O   
-ATOM    432  N   ILE A  58       9.632   0.479 -19.992  1.00  8.37          N   
-ATOM    433  CA  ILE A  58      11.049   0.189 -20.181  1.00  8.37          C   
-ATOM    434  C   ILE A  58      11.495   0.670 -21.560  1.00  8.37          C   
-ATOM    435  CB  ILE A  58      11.345  -1.319 -20.018  1.00  8.37          C   
-ATOM    436  O   ILE A  58      11.091   0.109 -22.581  1.00  8.37          O   
-ATOM    437  CG1 ILE A  58      10.870  -1.811 -18.646  1.00  8.37          C   
-ATOM    438  CG2 ILE A  58      12.837  -1.602 -20.215  1.00  8.37          C   
-ATOM    439  CD1 ILE A  58      11.010  -3.314 -18.444  1.00  8.37          C   
-ATOM    440  N   ASN A  59      11.250   1.932 -21.923  1.00  8.37          N   
-ATOM    441  CA  ASN A  59      11.807   2.323 -23.214  1.00  8.37          C   
-ATOM    442  C   ASN A  59      13.278   2.710 -23.095  1.00  8.37          C   
-ATOM    443  CB  ASN A  59      11.002   3.474 -23.820  1.00  8.37          C   
-ATOM    444  O   ASN A  59      13.969   2.858 -24.105  1.00  8.37          O   
-ATOM    445  CG  ASN A  59       9.690   3.014 -24.424  1.00  8.37          C   
-ATOM    446  ND2 ASN A  59       8.820   3.965 -24.746  1.00  8.37          N   
-ATOM    447  OD1 ASN A  59       9.459   1.815 -24.600  1.00  8.37          O   
-ATOM    448  N   THR A  60      14.034   2.234 -21.999  1.00  8.37          N   
-ATOM    449  CA  THR A  60      15.479   2.412 -21.897  1.00  8.37          C   
-ATOM    450  C   THR A  60      16.127   1.205 -21.227  1.00  8.37          C   
-ATOM    451  CB  THR A  60      15.830   3.689 -21.111  1.00  8.37          C   
-ATOM    452  O   THR A  60      17.354   1.114 -21.152  1.00  8.37          O   
-ATOM    453  CG2 THR A  60      15.520   4.940 -21.927  1.00  8.37          C   
-ATOM    454  OG1 THR A  60      15.067   3.722 -19.899  1.00  8.37          O   
-ATOM    455  N   CYS A  61      15.442   0.016 -21.123  1.00  8.37          N   
-ATOM    456  CA  CYS A  61      16.097  -1.042 -20.362  1.00  8.37          C   
-ATOM    457  C   CYS A  61      16.074  -2.359 -21.129  1.00  8.37          C   
-ATOM    458  CB  CYS A  61      15.422  -1.222 -19.003  1.00  8.37          C   
-ATOM    459  O   CYS A  61      15.071  -2.697 -21.761  1.00  8.37          O   
-ATOM    460  SG  CYS A  61      16.450  -2.074 -17.787  1.00  8.37          S   
-ATOM    461  N   ASP A  62      17.281  -2.833 -21.633  1.00  8.37          N   
-ATOM    462  CA  ASP A  62      17.541  -4.180 -22.133  1.00  8.37          C   
-ATOM    463  C   ASP A  62      16.784  -5.224 -21.316  1.00  8.37          C   
-ATOM    464  CB  ASP A  62      19.041  -4.480 -22.111  1.00  8.37          C   
-ATOM    465  O   ASP A  62      17.053  -5.404 -20.126  1.00  8.37          O   
-ATOM    466  CG  ASP A  62      19.398  -5.768 -22.833  1.00  8.37          C   
-ATOM    467  OD1 ASP A  62      18.501  -6.608 -23.061  1.00  8.37          O   
-ATOM    468  OD2 ASP A  62      20.588  -5.945 -23.173  1.00  8.37          O   
-ATOM    469  N   PRO A  63      15.652  -5.708 -21.757  1.00  8.37          N   
-ATOM    470  CA  PRO A  63      14.780  -6.715 -21.149  1.00  8.37          C   
-ATOM    471  C   PRO A  63      15.544  -7.948 -20.673  1.00  8.37          C   
-ATOM    472  CB  PRO A  63      13.815  -7.075 -22.282  1.00  8.37          C   
-ATOM    473  O   PRO A  63      15.099  -8.637 -19.752  1.00  8.37          O   
-ATOM    474  CG  PRO A  63      14.340  -6.346 -23.477  1.00  8.37          C   
-ATOM    475  CD  PRO A  63      15.473  -5.464 -23.037  1.00  8.37          C   
-ATOM    476  N   THR A  64      16.840  -8.287 -21.087  1.00  8.37          N   
-ATOM    477  CA  THR A  64      17.739  -9.358 -20.672  1.00  8.37          C   
-ATOM    478  C   THR A  64      18.659  -8.887 -19.550  1.00  8.37          C   
-ATOM    479  CB  THR A  64      18.586  -9.866 -21.854  1.00  8.37          C   
-ATOM    480  O   THR A  64      19.230  -9.704 -18.824  1.00  8.37          O   
-ATOM    481  CG2 THR A  64      17.715 -10.565 -22.894  1.00  8.37          C   
-ATOM    482  OG1 THR A  64      19.249  -8.756 -22.471  1.00  8.37          O   
-ATOM    483  N   LYS A  65      18.692  -7.580 -19.312  1.00  8.37          N   
-ATOM    484  CA  LYS A  65      19.497  -6.910 -18.294  1.00  8.37          C   
-ATOM    485  C   LYS A  65      18.615  -6.317 -17.199  1.00  8.37          C   
-ATOM    486  CB  LYS A  65      20.358  -5.815 -18.925  1.00  8.37          C   
-ATOM    487  O   LYS A  65      19.045  -6.189 -16.050  1.00  8.37          O   
-ATOM    488  CG  LYS A  65      21.490  -6.341 -19.795  1.00  8.37          C   
-ATOM    489  CD  LYS A  65      22.483  -5.241 -20.146  1.00  8.37          C   
-ATOM    490  CE  LYS A  65      23.603  -5.761 -21.037  1.00  8.37          C   
-ATOM    491  NZ  LYS A  65      24.556  -4.676 -21.419  1.00  8.37          N   
-ATOM    492  N   CYS A  66      17.325  -6.211 -17.529  1.00  8.37          N   
-ATOM    493  CA  CYS A  66      16.369  -5.513 -16.677  1.00  8.37          C   
-ATOM    494  C   CYS A  66      15.303  -6.470 -16.155  1.00  8.37          C   
-ATOM    495  CB  CYS A  66      15.708  -4.366 -17.441  1.00  8.37          C   
-ATOM    496  O   CYS A  66      14.613  -7.124 -16.939  1.00  8.37          O   
-ATOM    497  SG  CYS A  66      16.850  -3.046 -17.904  1.00  8.37          S   
-ATOM    498  N   GLY A  67      15.803  -7.588 -15.425  1.00  8.37          N   
-ATOM    499  CA  GLY A  67      15.005  -8.505 -14.625  1.00  8.37          C   
-ATOM    500  C   GLY A  67      13.522  -8.186 -14.655  1.00  8.37          C   
-ATOM    501  O   GLY A  67      13.117  -7.138 -15.160  1.00  8.37          O   
-ATOM    502  N   PRO A  68      12.517  -9.205 -14.725  1.00  8.37          N   
-ATOM    503  CA  PRO A  68      11.072  -8.971 -14.685  1.00  8.37          C   
-ATOM    504  C   PRO A  68      10.685  -7.831 -13.746  1.00  8.37          C   
-ATOM    505  CB  PRO A  68      10.513 -10.305 -14.183  1.00  8.37          C   
-ATOM    506  O   PRO A  68      11.306  -7.654 -12.695  1.00  8.37          O   
-ATOM    507  CG  PRO A  68      11.698 -11.036 -13.639  1.00  8.37          C   
-ATOM    508  CD  PRO A  68      12.943 -10.342 -14.110  1.00  8.37          C   
-ATOM    509  N   THR A  69      10.366  -6.639 -14.310  1.00  8.37          N   
-ATOM    510  CA  THR A  69       9.567  -5.501 -13.869  1.00  8.37          C   
-ATOM    511  C   THR A  69       8.380  -5.966 -13.031  1.00  8.37          C   
-ATOM    512  CB  THR A  69       9.061  -4.676 -15.067  1.00  8.37          C   
-ATOM    513  O   THR A  69       7.620  -6.841 -13.453  1.00  8.37          O   
-ATOM    514  CG2 THR A  69       9.995  -3.506 -15.362  1.00  8.37          C   
-ATOM    515  OG1 THR A  69       8.988  -5.518 -16.223  1.00  8.37          O   
-ATOM    516  N   VAL A  70       8.577  -6.173 -11.701  1.00  5.91          N   
-ATOM    517  CA  VAL A  70       7.465  -6.533 -10.828  1.00  5.91          C   
-ATOM    518  C   VAL A  70       6.664  -5.283 -10.470  1.00  5.91          C   
-ATOM    519  CB  VAL A  70       7.956  -7.238  -9.544  1.00  5.91          C   
-ATOM    520  O   VAL A  70       7.238  -4.253 -10.109  1.00  5.91          O   
-ATOM    521  CG1 VAL A  70       6.844  -8.095  -8.940  1.00  5.91          C   
-ATOM    522  CG2 VAL A  70       9.189  -8.089  -9.842  1.00  5.91          C   
-ATOM    523  N   PRO A  71       5.343  -5.154 -10.874  1.00  5.91          N   
-ATOM    524  CA  PRO A  71       4.510  -4.105 -10.280  1.00  5.91          C   
-ATOM    525  C   PRO A  71       4.655  -4.025  -8.762  1.00  5.91          C   
-ATOM    526  CB  PRO A  71       3.089  -4.520 -10.672  1.00  5.91          C   
-ATOM    527  O   PRO A  71       4.783  -5.055  -8.095  1.00  5.91          O   
-ATOM    528  CG  PRO A  71       3.223  -5.927 -11.159  1.00  5.91          C   
-ATOM    529  CD  PRO A  71       4.682  -6.235 -11.333  1.00  5.91          C   
-ATOM    530  N   MET A  72       5.380  -3.016  -8.244  1.00  5.91          N   
-ATOM    531  CA  MET A  72       5.374  -2.875  -6.791  1.00  5.91          C   
-ATOM    532  C   MET A  72       4.070  -2.248  -6.310  1.00  5.91          C   
-ATOM    533  CB  MET A  72       6.562  -2.032  -6.326  1.00  5.91          C   
-ATOM    534  O   MET A  72       3.598  -1.266  -6.887  1.00  5.91          O   
-ATOM    535  CG  MET A  72       7.906  -2.724  -6.487  1.00  5.91          C   
-ATOM    536  SD  MET A  72       9.256  -1.855  -5.599  1.00  5.91          S   
-ATOM    537  CE  MET A  72       8.492  -1.663  -3.965  1.00  5.91          C   
-ATOM    538  N   GLY A  73       3.208  -3.028  -5.757  1.00  5.91          N   
-ATOM    539  CA  GLY A  73       1.979  -2.618  -5.096  1.00  5.91          C   
-ATOM    540  C   GLY A  73       2.173  -2.291  -3.627  1.00  5.91          C   
-ATOM    541  O   GLY A  73       3.050  -2.855  -2.970  1.00  5.91          O   
-ATOM    542  N   VAL A  74       1.960  -1.121  -3.171  1.00  5.91          N   
-ATOM    543  CA  VAL A  74       1.889  -0.784  -1.753  1.00  5.91          C   
-ATOM    544  C   VAL A  74       0.440  -0.853  -1.277  1.00  5.91          C   
-ATOM    545  CB  VAL A  74       2.475   0.618  -1.474  1.00  5.91          C   
-ATOM    546  O   VAL A  74      -0.469  -0.382  -1.964  1.00  5.91          O   
-ATOM    547  CG1 VAL A  74       2.461   0.921   0.024  1.00  5.91          C   
-ATOM    548  CG2 VAL A  74       3.894   0.724  -2.030  1.00  5.91          C   
-ATOM    549  N   SER A  75       0.192  -1.779  -0.245  1.00  5.91          N   
-ATOM    550  CA  SER A  75      -1.111  -1.917   0.399  1.00  5.91          C   
-ATOM    551  C   SER A  75      -1.128  -1.232   1.762  1.00  5.91          C   
-ATOM    552  CB  SER A  75      -1.478  -3.393   0.557  1.00  5.91          C   
-ATOM    553  O   SER A  75      -0.171  -1.342   2.530  1.00  5.91          O   
-ATOM    554  OG  SER A  75      -2.730  -3.534   1.206  1.00  5.91          O   
-ATOM    555  N   PHE A  76      -2.028  -0.253   1.803  1.00  5.91          N   
-ATOM    556  CA  PHE A  76      -2.251   0.359   3.108  1.00  5.91          C   
-ATOM    557  C   PHE A  76      -3.552  -0.141   3.725  1.00  5.91          C   
-ATOM    558  CB  PHE A  76      -2.279   1.886   2.988  1.00  5.91          C   
-ATOM    559  O   PHE A  76      -4.595  -0.148   3.067  1.00  5.91          O   
-ATOM    560  CG  PHE A  76      -0.972   2.484   2.543  1.00  5.91          C   
-ATOM    561  CD1 PHE A  76       0.009   2.813   3.471  1.00  5.91          C   
-ATOM    562  CD2 PHE A  76      -0.724   2.717   1.197  1.00  5.91          C   
-ATOM    563  CE1 PHE A  76       1.220   3.367   3.062  1.00  5.91          C   
-ATOM    564  CE2 PHE A  76       0.484   3.270   0.781  1.00  5.91          C   
-ATOM    565  CZ  PHE A  76       1.454   3.595   1.715  1.00  5.91          C   
-ATOM    566  N   LYS A  77      -3.354  -0.715   4.968  1.00  5.91          N   
-ATOM    567  CA  LYS A  77      -4.520  -1.196   5.702  1.00  5.91          C   
-ATOM    568  C   LYS A  77      -4.748  -0.377   6.970  1.00  5.91          C   
-ATOM    569  CB  LYS A  77      -4.361  -2.675   6.055  1.00  5.91          C   
-ATOM    570  O   LYS A  77      -3.805  -0.102   7.715  1.00  5.91          O   
-ATOM    571  CG  LYS A  77      -4.350  -3.602   4.849  1.00  5.91          C   
-ATOM    572  CD  LYS A  77      -4.251  -5.063   5.267  1.00  5.91          C   
-ATOM    573  CE  LYS A  77      -4.178  -5.988   4.059  1.00  5.91          C   
-ATOM    574  NZ  LYS A  77      -4.069  -7.421   4.464  1.00  5.91          N   
-ATOM    575  N   SER A  78      -5.870   0.326   7.033  1.00  5.91          N   
-ATOM    576  CA  SER A  78      -6.203   0.996   8.286  1.00  5.91          C   
-ATOM    577  C   SER A  78      -7.570   0.560   8.800  1.00  5.91          C   
-ATOM    578  CB  SER A  78      -6.177   2.515   8.105  1.00  5.91          C   
-ATOM    579  O   SER A  78      -8.467   0.253   8.011  1.00  5.91          O   
-ATOM    580  OG  SER A  78      -6.528   3.171   9.311  1.00  5.91          O   
-ATOM    581  N   SER A  79      -7.677   0.186  10.177  1.00  5.91          N   
-ATOM    582  CA  SER A  79      -8.911  -0.165  10.874  1.00  5.91          C   
-ATOM    583  C   SER A  79      -9.415   0.996  11.724  1.00  5.91          C   
-ATOM    584  CB  SER A  79      -8.698  -1.397  11.753  1.00  5.91          C   
-ATOM    585  O   SER A  79      -8.637   1.635  12.435  1.00  5.91          O   
-ATOM    586  OG  SER A  79      -8.266  -2.501  10.977  1.00  5.91          O   
-ATOM    587  N   MET A  80     -10.578   1.483  11.364  1.00  5.91          N   
-ATOM    588  CA  MET A  80     -11.181   2.542  12.169  1.00  5.91          C   
-ATOM    589  C   MET A  80     -12.612   2.185  12.554  1.00  5.91          C   
-ATOM    590  CB  MET A  80     -11.159   3.871  11.411  1.00  5.91          C   
-ATOM    591  O   MET A  80     -13.257   1.377  11.884  1.00  5.91          O   
-ATOM    592  CG  MET A  80      -9.765   4.324  11.008  1.00  5.91          C   
-ATOM    593  SD  MET A  80      -9.776   5.940  10.137  1.00  5.91          S   
-ATOM    594  CE  MET A  80      -7.992   6.244  10.006  1.00  5.91          C   
-ATOM    595  N   PRO A  81     -13.037   2.745  13.845  1.00  5.91          N   
-ATOM    596  CA  PRO A  81     -14.440   2.549  14.220  1.00  5.91          C   
-ATOM    597  C   PRO A  81     -15.411   3.177  13.223  1.00  5.91          C   
-ATOM    598  CB  PRO A  81     -14.538   3.236  15.584  1.00  5.91          C   
-ATOM    599  O   PRO A  81     -15.046   4.113  12.506  1.00  5.91          O   
-ATOM    600  CG  PRO A  81     -13.137   3.640  15.911  1.00  5.91          C   
-ATOM    601  CD  PRO A  81     -12.286   3.439  14.691  1.00  5.91          C   
-ATOM    602  N   GLU A  82     -16.554   2.562  12.933  1.00  5.91          N   
-ATOM    603  CA  GLU A  82     -17.555   3.018  11.973  1.00  5.91          C   
-ATOM    604  C   GLU A  82     -17.878   4.496  12.172  1.00  5.91          C   
-ATOM    605  CB  GLU A  82     -18.831   2.180  12.089  1.00  5.91          C   
-ATOM    606  O   GLU A  82     -18.236   5.192  11.220  1.00  5.91          O   
-ATOM    607  CG  GLU A  82     -19.828   2.418  10.963  1.00  5.91          C   
-ATOM    608  CD  GLU A  82     -21.075   1.556  11.074  1.00  5.91          C   
-ATOM    609  OE1 GLU A  82     -21.973   1.675  10.210  1.00  5.91          O   
-ATOM    610  OE2 GLU A  82     -21.155   0.756  12.033  1.00  5.91          O   
-ATOM    611  N   ASP A  83     -17.538   4.956  13.350  1.00  5.91          N   
-ATOM    612  CA  ASP A  83     -17.909   6.331  13.673  1.00  5.91          C   
-ATOM    613  C   ASP A  83     -16.708   7.266  13.553  1.00  5.91          C   
-ATOM    614  CB  ASP A  83     -18.498   6.410  15.083  1.00  5.91          C   
-ATOM    615  O   ASP A  83     -16.747   8.400  14.036  1.00  5.91          O   
-ATOM    616  CG  ASP A  83     -17.570   5.849  16.146  1.00  5.91          C   
-ATOM    617  OD1 ASP A  83     -16.691   5.025  15.815  1.00  5.91          O   
-ATOM    618  OD2 ASP A  83     -17.722   6.233  17.326  1.00  5.91          O   
-ATOM    619  N   ALA A  84     -15.619   6.728  12.912  1.00  5.91          N   
-ATOM    620  CA  ALA A  84     -14.417   7.545  12.762  1.00  5.91          C   
-ATOM    621  C   ALA A  84     -14.654   8.694  11.786  1.00  5.91          C   
-ATOM    622  CB  ALA A  84     -13.245   6.686  12.293  1.00  5.91          C   
-ATOM    623  O   ALA A  84     -15.385   8.543  10.804  1.00  5.91          O   
-ATOM    624  N   ASP A  85     -14.265   9.862  12.322  1.00  5.91          N   
-ATOM    625  CA  ASP A  85     -14.310  11.093  11.540  1.00  5.91          C   
-ATOM    626  C   ASP A  85     -13.526  10.946  10.238  1.00  5.91          C   
-ATOM    627  CB  ASP A  85     -13.764  12.267  12.354  1.00  5.91          C   
-ATOM    628  O   ASP A  85     -12.349  10.580  10.255  1.00  5.91          O   
-ATOM    629  CG  ASP A  85     -13.952  13.607  11.664  1.00  5.91          C   
-ATOM    630  OD1 ASP A  85     -14.310  13.631  10.467  1.00  5.91          O   
-ATOM    631  OD2 ASP A  85     -13.739  14.647  12.323  1.00  5.91          O   
-ATOM    632  N   PRO A  86     -14.109  11.099   9.076  1.00  5.91          N   
-ATOM    633  CA  PRO A  86     -13.493  11.013   7.750  1.00  5.91          C   
-ATOM    634  C   PRO A  86     -12.197  11.814   7.649  1.00  5.91          C   
-ATOM    635  CB  PRO A  86     -14.566  11.594   6.825  1.00  5.91          C   
-ATOM    636  O   PRO A  86     -11.270  11.408   6.943  1.00  5.91          O   
-ATOM    637  CG  PRO A  86     -15.853  11.390   7.558  1.00  5.91          C   
-ATOM    638  CD  PRO A  86     -15.578  11.457   9.033  1.00  5.91          C   
-ATOM    639  N   ALA A  87     -12.125  12.937   8.353  1.00  5.91          N   
-ATOM    640  CA  ALA A  87     -10.918  13.760   8.370  1.00  5.91          C   
-ATOM    641  C   ALA A  87      -9.757  13.018   9.025  1.00  5.91          C   
-ATOM    642  CB  ALA A  87     -11.182  15.076   9.098  1.00  5.91          C   
-ATOM    643  O   ALA A  87      -8.609  13.141   8.592  1.00  5.91          O   
-ATOM    644  N   GLU A  88     -10.045  12.245   9.995  1.00  5.91          N   
-ATOM    645  CA  GLU A  88      -9.057  11.458  10.727  1.00  5.91          C   
-ATOM    646  C   GLU A  88      -8.555  10.286   9.888  1.00  5.91          C   
-ATOM    647  CB  GLU A  88      -9.645  10.948  12.045  1.00  5.91          C   
-ATOM    648  O   GLU A  88      -7.369   9.951   9.928  1.00  5.91          O   
-ATOM    649  CG  GLU A  88      -9.795  12.025  13.109  1.00  5.91          C   
-ATOM    650  CD  GLU A  88     -10.093  11.466  14.491  1.00  5.91          C   
-ATOM    651  OE1 GLU A  88      -9.836  12.165  15.497  1.00  5.91          O   
-ATOM    652  OE2 GLU A  88     -10.587  10.319  14.568  1.00  5.91          O   
-ATOM    653  N   VAL A  89      -9.362   9.750   9.155  1.00  5.91          N   
-ATOM    654  CA  VAL A  89      -9.044   8.652   8.248  1.00  5.91          C   
-ATOM    655  C   VAL A  89      -8.139   9.155   7.125  1.00  5.91          C   
-ATOM    656  CB  VAL A  89     -10.321   8.014   7.658  1.00  5.91          C   
-ATOM    657  O   VAL A  89      -7.140   8.513   6.790  1.00  5.91          O   
-ATOM    658  CG1 VAL A  89      -9.964   6.935   6.637  1.00  5.91          C   
-ATOM    659  CG2 VAL A  89     -11.190   7.432   8.772  1.00  5.91          C   
-ATOM    660  N   LEU A  90      -8.442  10.301   6.669  1.00  5.91          N   
-ATOM    661  CA  LEU A  90      -7.683  10.974   5.620  1.00  5.91          C   
-ATOM    662  C   LEU A  90      -6.303  11.382   6.123  1.00  5.91          C   
-ATOM    663  CB  LEU A  90      -8.441  12.205   5.115  1.00  5.91          C   
-ATOM    664  O   LEU A  90      -5.306  11.215   5.418  1.00  5.91          O   
-ATOM    665  CG  LEU A  90      -7.819  12.945   3.931  1.00  5.91          C   
-ATOM    666  CD1 LEU A  90      -7.714  12.020   2.723  1.00  5.91          C   
-ATOM    667  CD2 LEU A  90      -8.634  14.188   3.589  1.00  5.91          C   
-ATOM    668  N   LYS A  91      -6.251  11.850   7.251  1.00  5.91          N   
-ATOM    669  CA  LYS A  91      -4.981  12.205   7.878  1.00  5.91          C   
-ATOM    670  C   LYS A  91      -4.080  10.982   8.025  1.00  5.91          C   
-ATOM    671  CB  LYS A  91      -5.219  12.849   9.245  1.00  5.91          C   
-ATOM    672  O   LYS A  91      -2.883  11.049   7.742  1.00  5.91          O   
-ATOM    673  CG  LYS A  91      -3.962  13.417   9.888  1.00  5.91          C   
-ATOM    674  CD  LYS A  91      -4.270  14.084  11.222  1.00  5.91          C   
-ATOM    675  CE  LYS A  91      -3.006  14.601  11.895  1.00  5.91          C   
-ATOM    676  NZ  LYS A  91      -3.303  15.255  13.204  1.00  5.91          N   
-ATOM    677  N   ALA A  92      -4.615   9.869   8.440  1.00  5.91          N   
-ATOM    678  CA  ALA A  92      -3.878   8.623   8.634  1.00  5.91          C   
-ATOM    679  C   ALA A  92      -3.378   8.068   7.303  1.00  5.91          C   
-ATOM    680  CB  ALA A  92      -4.753   7.592   9.342  1.00  5.91          C   
-ATOM    681  O   ALA A  92      -2.247   7.586   7.210  1.00  5.91          O   
-ATOM    682  N   ALA A  93      -4.138   8.148   6.342  1.00  4.16          N   
-ATOM    683  CA  ALA A  93      -3.784   7.696   4.999  1.00  4.16          C   
-ATOM    684  C   ALA A  93      -2.661   8.547   4.412  1.00  4.16          C   
-ATOM    685  CB  ALA A  93      -5.007   7.731   4.085  1.00  4.16          C   
-ATOM    686  O   ALA A  93      -1.717   8.018   3.821  1.00  4.16          O   
-ATOM    687  N   LYS A  94      -2.741   9.891   4.641  1.00  5.91          N   
-ATOM    688  CA  LYS A  94      -1.723  10.828   4.177  1.00  5.91          C   
-ATOM    689  C   LYS A  94      -0.393  10.590   4.887  1.00  5.91          C   
-ATOM    690  CB  LYS A  94      -2.182  12.271   4.395  1.00  5.91          C   
-ATOM    691  O   LYS A  94       0.671  10.684   4.270  1.00  5.91          O   
-ATOM    692  CG  LYS A  94      -3.236  12.741   3.403  1.00  5.91          C   
-ATOM    693  CD  LYS A  94      -3.598  14.204   3.624  1.00  5.91          C   
-ATOM    694  CE  LYS A  94      -4.608  14.693   2.595  1.00  5.91          C   
-ATOM    695  NZ  LYS A  94      -4.973  16.124   2.813  1.00  5.91          N   
-ATOM    696  N   ALA A  95      -0.463  10.293   6.159  1.00  5.91          N   
-ATOM    697  CA  ALA A  95       0.731   9.977   6.939  1.00  5.91          C   
-ATOM    698  C   ALA A  95       1.403   8.708   6.422  1.00  5.91          C   
-ATOM    699  CB  ALA A  95       0.378   9.825   8.416  1.00  5.91          C   
-ATOM    700  O   ALA A  95       2.631   8.643   6.327  1.00  5.91          O   
-ATOM    701  N   ALA A  96       0.644   7.733   6.097  1.00  4.16          N   
-ATOM    702  CA  ALA A  96       1.151   6.463   5.585  1.00  4.16          C   
-ATOM    703  C   ALA A  96       1.827   6.648   4.229  1.00  4.16          C   
-ATOM    704  CB  ALA A  96       0.020   5.443   5.477  1.00  4.16          C   
-ATOM    705  O   ALA A  96       2.887   6.073   3.973  1.00  4.16          O   
-ATOM    706  N   LEU A  97       1.169   7.409   3.453  1.00  4.16          N   
-ATOM    707  CA  LEU A  97       1.712   7.757   2.145  1.00  4.16          C   
-ATOM    708  C   LEU A  97       3.031   8.511   2.286  1.00  4.16          C   
-ATOM    709  CB  LEU A  97       0.710   8.603   1.356  1.00  4.16          C   
-ATOM    710  O   LEU A  97       3.989   8.235   1.561  1.00  4.16          O   
-ATOM    711  CG  LEU A  97       1.120   8.991  -0.066  1.00  4.16          C   
-ATOM    712  CD1 LEU A  97       1.343   7.742  -0.912  1.00  4.16          C   
-ATOM    713  CD2 LEU A  97       0.067   9.892  -0.700  1.00  4.16          C   
-ATOM    714  N   ALA A  98       3.122   9.500   3.139  1.00  5.91          N   
-ATOM    715  CA  ALA A  98       4.336  10.275   3.386  1.00  5.91          C   
-ATOM    716  C   ALA A  98       5.480   9.372   3.837  1.00  5.91          C   
-ATOM    717  CB  ALA A  98       4.072  11.357   4.430  1.00  5.91          C   
-ATOM    718  O   ALA A  98       6.624   9.551   3.414  1.00  5.91          O   
-ATOM    719  N   LEU A  99       5.171   8.428   4.749  1.00  5.91          N   
-ATOM    720  CA  LEU A  99       6.148   7.460   5.234  1.00  5.91          C   
-ATOM    721  C   LEU A  99       6.663   6.589   4.093  1.00  5.91          C   
-ATOM    722  CB  LEU A  99       5.535   6.580   6.326  1.00  5.91          C   
-ATOM    723  O   LEU A  99       7.858   6.293   4.023  1.00  5.91          O   
-ATOM    724  CG  LEU A  99       5.600   7.126   7.753  1.00  5.91          C   
-ATOM    725  CD1 LEU A  99       4.383   6.669   8.552  1.00  5.91          C   
-ATOM    726  CD2 LEU A  99       6.890   6.685   8.437  1.00  5.91          C   
-ATOM    727  N   PHE A 100       5.727   6.203   3.284  1.00  4.16          N   
-ATOM    728  CA  PHE A 100       6.077   5.415   2.108  1.00  4.16          C   
-ATOM    729  C   PHE A 100       7.030   6.186   1.203  1.00  4.16          C   
-ATOM    730  CB  PHE A 100       4.818   5.021   1.329  1.00  4.16          C   
-ATOM    731  O   PHE A 100       8.046   5.646   0.758  1.00  4.16          O   
-ATOM    732  CG  PHE A 100       5.100   4.240   0.074  1.00  4.16          C   
-ATOM    733  CD1 PHE A 100       5.012   4.846  -1.173  1.00  4.16          C   
-ATOM    734  CD2 PHE A 100       5.453   2.898   0.142  1.00  4.16          C   
-ATOM    735  CE1 PHE A 100       5.272   4.125  -2.336  1.00  4.16          C   
-ATOM    736  CE2 PHE A 100       5.715   2.172  -1.016  1.00  4.16          C   
-ATOM    737  CZ  PHE A 100       5.623   2.787  -2.254  1.00  4.16          C   
-ATOM    738  N   GLU A 101       6.695   7.394   0.938  1.00  5.91          N   
-ATOM    739  CA  GLU A 101       7.466   8.285   0.077  1.00  5.91          C   
-ATOM    740  C   GLU A 101       8.852   8.551   0.657  1.00  5.91          C   
-ATOM    741  CB  GLU A 101       6.722   9.607  -0.133  1.00  5.91          C   
-ATOM    742  O   GLU A 101       9.828   8.678  -0.085  1.00  5.91          O   
-ATOM    743  CG  GLU A 101       5.492   9.485  -1.020  1.00  5.91          C   
-ATOM    744  CD  GLU A 101       4.756  10.802  -1.209  1.00  5.91          C   
-ATOM    745  OE1 GLU A 101       3.981  10.930  -2.184  1.00  5.91          O   
-ATOM    746  OE2 GLU A 101       4.956  11.714  -0.375  1.00  5.91          O   
-ATOM    747  N   ALA A 102       8.963   8.711   1.967  1.00  5.91          N   
-ATOM    748  CA  ALA A 102      10.219   8.961   2.669  1.00  5.91          C   
-ATOM    749  C   ALA A 102      11.153   7.759   2.566  1.00  5.91          C   
-ATOM    750  CB  ALA A 102       9.953   9.300   4.133  1.00  5.91          C   
-ATOM    751  O   ALA A 102      12.377   7.910   2.608  1.00  5.91          O   
-ATOM    752  N   ASN A 103      10.593   6.644   2.391  1.00  5.91          N   
-ATOM    753  CA  ASN A 103      11.369   5.409   2.411  1.00  5.91          C   
-ATOM    754  C   ASN A 103      11.715   4.942   1.000  1.00  5.91          C   
-ATOM    755  CB  ASN A 103      10.612   4.311   3.162  1.00  5.91          C   
-ATOM    756  O   ASN A 103      12.453   3.971   0.826  1.00  5.91          O   
-ATOM    757  CG  ASN A 103      10.657   4.496   4.666  1.00  5.91          C   
-ATOM    758  ND2 ASN A 103       9.487   4.601   5.286  1.00  5.91          N   
-ATOM    759  OD1 ASN A 103      11.734   4.545   5.266  1.00  5.91          O   
-ATOM    760  N   LEU A 104      11.228   5.635  -0.132  1.00  5.91          N   
-ATOM    761  CA  LEU A 104      11.376   5.385  -1.561  1.00  5.91          C   
-ATOM    762  C   LEU A 104      12.683   5.971  -2.083  1.00  5.91          C   
-ATOM    763  CB  LEU A 104      10.194   5.977  -2.334  1.00  5.91          C   
-ATOM    764  O   LEU A 104      13.251   5.467  -3.055  1.00  5.91          O   
-ATOM    765  CG  LEU A 104       8.935   5.111  -2.415  1.00  5.91          C   
-ATOM    766  CD1 LEU A 104       7.726   5.966  -2.778  1.00  5.91          C   
-ATOM    767  CD2 LEU A 104       9.124   3.986  -3.426  1.00  5.91          C   
-ATOM    768  N   ASN A 105      13.862   6.116  -1.457  1.00  5.91          N   
-ATOM    769  CA  ASN A 105      15.122   6.609  -2.004  1.00  5.91          C   
-ATOM    770  C   ASN A 105      16.310   5.801  -1.490  1.00  5.91          C   
-ATOM    771  CB  ASN A 105      15.306   8.092  -1.675  1.00  5.91          C   
-ATOM    772  O   ASN A 105      17.463   6.160  -1.737  1.00  5.91          O   
-ATOM    773  CG  ASN A 105      14.838   9.001  -2.795  1.00  5.91          C   
-ATOM    774  ND2 ASN A 105      14.775  10.298  -2.519  1.00  5.91          N   
-ATOM    775  OD1 ASN A 105      14.535   8.541  -3.899  1.00  5.91          O   
-ATOM    776  N   SER A 106      16.492   4.479  -1.732  1.00  8.37          N   
-ATOM    777  CA  SER A 106      17.831   4.055  -2.128  1.00  8.37          C   
-ATOM    778  C   SER A 106      17.778   2.819  -3.020  1.00  8.37          C   
-ATOM    779  CB  SER A 106      18.689   3.767  -0.895  1.00  8.37          C   
-ATOM    780  O   SER A 106      16.971   1.916  -2.792  1.00  8.37          O   
-ATOM    781  OG  SER A 106      18.755   2.375  -0.641  1.00  8.37          O   
-ATOM    782  N   ALA A 107      17.039   2.867  -4.233  1.00  8.37          N   
-ATOM    783  CA  ALA A 107      17.438   2.007  -5.344  1.00  8.37          C   
-ATOM    784  C   ALA A 107      16.607   0.727  -5.373  1.00  8.37          C   
-ATOM    785  CB  ALA A 107      18.924   1.671  -5.251  1.00  8.37          C   
-ATOM    786  O   ALA A 107      16.547   0.041  -6.396  1.00  8.37          O   
-ATOM    787  N   PHE A 108      15.367   0.672  -5.204  1.00  8.37          N   
-ATOM    788  CA  PHE A 108      14.621  -0.567  -5.390  1.00  8.37          C   
-ATOM    789  C   PHE A 108      13.582  -0.744  -4.290  1.00  8.37          C   
-ATOM    790  CB  PHE A 108      15.570  -1.769  -5.414  1.00  8.37          C   
-ATOM    791  O   PHE A 108      13.858  -0.476  -3.119  1.00  8.37          O   
-ATOM    792  CG  PHE A 108      16.316  -1.927  -6.711  1.00  8.37          C   
-ATOM    793  CD1 PHE A 108      15.722  -2.556  -7.798  1.00  8.37          C   
-ATOM    794  CD2 PHE A 108      17.613  -1.447  -6.844  1.00  8.37          C   
-ATOM    795  CE1 PHE A 108      16.410  -2.705  -9.000  1.00  8.37          C   
-ATOM    796  CE2 PHE A 108      18.307  -1.592  -8.042  1.00  8.37          C   
-ATOM    797  CZ  PHE A 108      17.704  -2.222  -9.118  1.00  8.37          C   
-ATOM    798  N   ASN A 109      12.311  -0.545  -4.479  1.00  8.37          N   
-ATOM    799  CA  ASN A 109      11.032  -1.223  -4.292  1.00  8.37          C   
-ATOM    800  C   ASN A 109      10.219  -0.587  -3.169  1.00  8.37          C   
-ATOM    801  CB  ASN A 109      11.250  -2.712  -4.013  1.00  8.37          C   
-ATOM    802  O   ASN A 109      10.520  -0.784  -1.990  1.00  8.37          O   
-ATOM    803  CG  ASN A 109      11.033  -3.574  -5.240  1.00  8.37          C   
-ATOM    804  ND2 ASN A 109      11.529  -4.805  -5.196  1.00  8.37          N   
-ATOM    805  OD1 ASN A 109      10.424  -3.138  -6.221  1.00  8.37          O   
-ATOM    806  N   LYS A 110       9.707   0.647  -3.359  1.00  8.37          N   
-ATOM    807  CA  LYS A 110       8.967   1.214  -2.235  1.00  8.37          C   
-ATOM    808  C   LYS A 110       7.498   0.806  -2.283  1.00  8.37          C   
-ATOM    809  CB  LYS A 110       9.088   2.739  -2.228  1.00  8.37          C   
-ATOM    810  O   LYS A 110       6.789   1.129  -3.238  1.00  8.37          O   
-ATOM    811  CG  LYS A 110      10.446   3.250  -1.770  1.00  8.37          C   
-ATOM    812  CD  LYS A 110      10.467   4.770  -1.673  1.00  8.37          C   
-ATOM    813  CE  LYS A 110      11.855   5.290  -1.323  1.00  8.37          C   
-ATOM    814  NZ  LYS A 110      11.871   6.777  -1.187  1.00  8.37          N   
-ATOM    815  N   ASN A 111       7.153  -0.541  -1.982  1.00  8.37          N   
-ATOM    816  CA  ASN A 111       5.814  -1.058  -1.722  1.00  8.37          C   
-ATOM    817  C   ASN A 111       5.249  -0.517  -0.411  1.00  8.37          C   
-ATOM    818  CB  ASN A 111       5.822  -2.588  -1.706  1.00  8.37          C   
-ATOM    819  O   ASN A 111       5.703  -0.898   0.669  1.00  8.37          O   
-ATOM    820  CG  ASN A 111       5.925  -3.186  -3.095  1.00  8.37          C   
-ATOM    821  ND2 ASN A 111       6.361  -4.438  -3.170  1.00  8.37          N   
-ATOM    822  OD1 ASN A 111       5.616  -2.529  -4.092  1.00  8.37          O   
-ATOM    823  N   VAL A 112       4.854   0.785  -0.292  1.00  8.37          N   
-ATOM    824  CA  VAL A 112       3.980   0.983   0.859  1.00  8.37          C   
-ATOM    825  C   VAL A 112       2.581   1.370   0.385  1.00  8.37          C   
-ATOM    826  CB  VAL A 112       4.535   2.061   1.816  1.00  8.37          C   
-ATOM    827  O   VAL A 112       2.415   2.350  -0.345  1.00  8.37          O   
-ATOM    828  CG1 VAL A 112       3.588   2.277   2.995  1.00  8.37          C   
-ATOM    829  CG2 VAL A 112       5.927   1.670   2.309  1.00  8.37          C   
-ATOM    830  N   ASP A 113       1.699   0.390   0.262  1.00  8.37          N   
-ATOM    831  CA  ASP A 113       0.322  -0.063   0.093  1.00  8.37          C   
-ATOM    832  C   ASP A 113      -0.606   0.612   1.101  1.00  8.37          C   
-ATOM    833  CB  ASP A 113       0.236  -1.584   0.235  1.00  8.37          C   
-ATOM    834  O   ASP A 113      -0.252   0.766   2.272  1.00  8.37          O   
-ATOM    835  CG  ASP A 113       0.355  -2.312  -1.092  1.00  8.37          C   
-ATOM    836  OD1 ASP A 113      -0.020  -1.739  -2.138  1.00  8.37          O   
-ATOM    837  OD2 ASP A 113       0.826  -3.470  -1.092  1.00  8.37          O   
-ATOM    838  N   GLU A 114      -0.535   1.923   1.437  1.00  8.37          N   
-ATOM    839  CA  GLU A 114      -1.586   2.665   2.127  1.00  8.37          C   
-ATOM    840  C   GLU A 114      -1.787   2.145   3.548  1.00  8.37          C   
-ATOM    841  CB  GLU A 114      -2.901   2.586   1.347  1.00  8.37          C   
-ATOM    842  O   GLU A 114      -1.894   0.936   3.763  1.00  8.37          O   
-ATOM    843  CG  GLU A 114      -3.912   3.654   1.736  1.00  8.37          C   
-ATOM    844  CD  GLU A 114      -5.208   3.569   0.947  1.00  8.37          C   
-ATOM    845  OE1 GLU A 114      -6.114   4.403   1.176  1.00  8.37          O   
-ATOM    846  OE2 GLU A 114      -5.319   2.662   0.093  1.00  8.37          O   
-ATOM    847  N   ILE A 115      -1.655   2.979   4.575  1.00  8.37          N   
-ATOM    848  CA  ILE A 115      -1.851   3.102   6.016  1.00  8.37          C   
-ATOM    849  C   ILE A 115      -3.236   3.679   6.300  1.00  8.37          C   
-ATOM    850  CB  ILE A 115      -0.760   3.984   6.662  1.00  8.37          C   
-ATOM    851  O   ILE A 115      -3.581   4.754   5.805  1.00  8.37          O   
-ATOM    852  CG1 ILE A 115       0.633   3.424   6.350  1.00  8.37          C   
-ATOM    853  CG2 ILE A 115      -0.980   4.094   8.174  1.00  8.37          C   
-ATOM    854  CD1 ILE A 115       1.776   4.286   6.867  1.00  8.37          C   
-ATOM    855  N   SER A 116      -4.276   2.876   6.662  1.00  8.37          N   
-ATOM    856  CA  SER A 116      -5.543   3.373   7.189  1.00  8.37          C   
-ATOM    857  C   SER A 116      -5.674   3.081   8.680  1.00  8.37          C   
-ATOM    858  CB  SER A 116      -6.718   2.751   6.434  1.00  8.37          C   
-ATOM    859  O   SER A 116      -5.313   1.995   9.139  1.00  8.37          O   
-ATOM    860  OG  SER A 116      -7.933   2.964   7.132  1.00  8.37          O   
-ATOM    861  N   VAL A 117      -5.910   4.150   9.618  1.00  8.37          N   
-ATOM    862  CA  VAL A 117      -6.175   4.329  11.042  1.00  8.37          C   
-ATOM    863  C   VAL A 117      -7.682   4.334  11.291  1.00  8.37          C   
-ATOM    864  CB  VAL A 117      -5.542   5.632  11.578  1.00  8.37          C   
-ATOM    865  O   VAL A 117      -8.429   5.028  10.598  1.00  8.37          O   
-ATOM    866  CG1 VAL A 117      -5.656   5.701  13.100  1.00  8.37          C   
-ATOM    867  CG2 VAL A 117      -4.081   5.733  11.144  1.00  8.37          C   
-ATOM    868  N   ALA A 118      -8.349   3.245  11.874  1.00  8.37          N   
-ATOM    869  CA  ALA A 118      -9.692   3.167  12.442  1.00  8.37          C   
-ATOM    870  C   ALA A 118     -10.100   4.497  13.070  1.00  8.37          C   
-ATOM    871  CB  ALA A 118      -9.767   2.048  13.478  1.00  8.37          C   
-ATOM    872  O   ALA A 118      -9.302   5.137  13.757  1.00  8.37          O   
-TER     873      ALA A 118
+ATOM      1  N   SER A   1      23.291   1.505   0.613  1.00  6.08          N   
+ATOM      2  CA  SER A   1      22.518   0.883  -0.457  1.00  6.08          C   
+ATOM      3  C   SER A   1      21.020   1.015  -0.206  1.00  6.08          C   
+ATOM      4  CB  SER A   1      22.891  -0.593  -0.601  1.00  6.08          C   
+ATOM      5  O   SER A   1      20.593   1.246   0.928  1.00  6.08          O   
+ATOM      6  OG  SER A   1      22.364  -1.352   0.474  1.00  6.08          O   
+ATOM      7  N   PHE A   2      20.180   1.317  -1.280  1.00  6.08          N   
+ATOM      8  CA  PHE A   2      18.725   1.321  -1.187  1.00  6.08          C   
+ATOM      9  C   PHE A   2      18.244   0.288  -0.175  1.00  6.08          C   
+ATOM     10  CB  PHE A   2      18.097   1.046  -2.557  1.00  6.08          C   
+ATOM     11  O   PHE A   2      17.437   0.600   0.703  1.00  6.08          O   
+ATOM     12  CG  PHE A   2      16.601   0.880  -2.517  1.00  6.08          C   
+ATOM     13  CD1 PHE A   2      15.765   1.989  -2.519  1.00  6.08          C   
+ATOM     14  CD2 PHE A   2      16.033  -0.386  -2.478  1.00  6.08          C   
+ATOM     15  CE1 PHE A   2      14.380   1.838  -2.482  1.00  6.08          C   
+ATOM     16  CE2 PHE A   2      14.650  -0.545  -2.441  1.00  6.08          C   
+ATOM     17  CZ  PHE A   2      13.826   0.569  -2.442  1.00  6.08          C   
+ATOM     18  N   GLU A   3      18.695  -0.904  -0.178  1.00  6.08          N   
+ATOM     19  CA  GLU A   3      18.305  -2.028   0.668  1.00  6.08          C   
+ATOM     20  C   GLU A   3      18.535  -1.714   2.144  1.00  6.08          C   
+ATOM     21  CB  GLU A   3      19.073  -3.291   0.273  1.00  6.08          C   
+ATOM     22  O   GLU A   3      17.664  -1.961   2.980  1.00  6.08          O   
+ATOM     23  CG  GLU A   3      18.413  -4.088  -0.843  1.00  6.08          C   
+ATOM     24  CD  GLU A   3      19.408  -4.840  -1.713  1.00  6.08          C   
+ATOM     25  OE1 GLU A   3      18.977  -5.585  -2.622  1.00  6.08          O   
+ATOM     26  OE2 GLU A   3      20.628  -4.683  -1.482  1.00  6.08          O   
+ATOM     27  N   GLU A   4      19.823  -1.305   2.459  1.00  6.08          N   
+ATOM     28  CA  GLU A   4      20.190  -1.047   3.848  1.00  6.08          C   
+ATOM     29  C   GLU A   4      19.315   0.044   4.456  1.00  6.08          C   
+ATOM     30  CB  GLU A   4      21.666  -0.656   3.950  1.00  6.08          C   
+ATOM     31  O   GLU A   4      18.868  -0.076   5.599  1.00  6.08          O   
+ATOM     32  CG  GLU A   4      22.621  -1.841   3.913  1.00  6.08          C   
+ATOM     33  CD  GLU A   4      24.085  -1.434   3.973  1.00  6.08          C   
+ATOM     34  OE1 GLU A   4      24.957  -2.324   4.094  1.00  6.08          O   
+ATOM     35  OE2 GLU A   4      24.361  -0.216   3.899  1.00  6.08          O   
+ATOM     36  N   GLN A   5      19.061   1.102   3.590  1.00  6.08          N   
+ATOM     37  CA  GLN A   5      18.207   2.189   4.056  1.00  6.08          C   
+ATOM     38  C   GLN A   5      16.771   1.714   4.255  1.00  6.08          C   
+ATOM     39  CB  GLN A   5      18.241   3.359   3.071  1.00  6.08          C   
+ATOM     40  O   GLN A   5      16.113   2.097   5.225  1.00  6.08          O   
+ATOM     41  CG  GLN A   5      19.395   4.326   3.304  1.00  6.08          C   
+ATOM     42  CD  GLN A   5      19.384   5.496   2.338  1.00  6.08          C   
+ATOM     43  NE2 GLN A   5      20.565   6.022   2.031  1.00  6.08          N   
+ATOM     44  OE1 GLN A   5      18.323   5.922   1.871  1.00  6.08          O   
+ATOM     45  N   PHE A   6      16.354   0.831   3.208  1.00  5.36          N   
+ATOM     46  CA  PHE A   6      15.014   0.260   3.283  1.00  5.36          C   
+ATOM     47  C   PHE A   6      14.844  -0.555   4.559  1.00  5.36          C   
+ATOM     48  CB  PHE A   6      14.732  -0.616   2.059  1.00  5.36          C   
+ATOM     49  O   PHE A   6      13.859  -0.388   5.282  1.00  5.36          O   
+ATOM     50  CG  PHE A   6      13.331  -1.164   2.014  1.00  5.36          C   
+ATOM     51  CD1 PHE A   6      12.278  -0.379   1.561  1.00  5.36          C   
+ATOM     52  CD2 PHE A   6      13.068  -2.464   2.424  1.00  5.36          C   
+ATOM     53  CE1 PHE A   6      10.980  -0.884   1.518  1.00  5.36          C   
+ATOM     54  CE2 PHE A   6      11.774  -2.975   2.384  1.00  5.36          C   
+ATOM     55  CZ  PHE A   6      10.731  -2.183   1.932  1.00  5.36          C   
+ATOM     56  N   ILE A   7      15.772  -1.382   4.937  1.00  6.08          N   
+ATOM     57  CA  ILE A   7      15.726  -2.220   6.131  1.00  6.08          C   
+ATOM     58  C   ILE A   7      15.811  -1.345   7.379  1.00  6.08          C   
+ATOM     59  CB  ILE A   7      16.864  -3.266   6.130  1.00  6.08          C   
+ATOM     60  O   ILE A   7      15.052  -1.538   8.332  1.00  6.08          O   
+ATOM     61  CG1 ILE A   7      16.652  -4.286   5.006  1.00  6.08          C   
+ATOM     62  CG2 ILE A   7      16.957  -3.962   7.491  1.00  6.08          C   
+ATOM     63  CD1 ILE A   7      17.837  -5.214   4.781  1.00  6.08          C   
+ATOM     64  N   LYS A   8      16.750  -0.406   7.403  1.00  6.08          N   
+ATOM     65  CA  LYS A   8      16.953   0.493   8.535  1.00  6.08          C   
+ATOM     66  C   LYS A   8      15.689   1.294   8.836  1.00  6.08          C   
+ATOM     67  CB  LYS A   8      18.122   1.442   8.265  1.00  6.08          C   
+ATOM     68  O   LYS A   8      15.304   1.443   9.997  1.00  6.08          O   
+ATOM     69  CG  LYS A   8      18.564   2.242   9.481  1.00  6.08          C   
+ATOM     70  CD  LYS A   8      19.735   3.159   9.151  1.00  6.08          C   
+ATOM     71  CE  LYS A   8      20.102   4.046  10.333  1.00  6.08          C   
+ATOM     72  NZ  LYS A   8      21.192   5.007   9.987  1.00  6.08          N   
+ATOM     73  N   ASN A   9      14.988   1.804   7.750  1.00  6.08          N   
+ATOM     74  CA  ASN A   9      13.799   2.629   7.937  1.00  6.08          C   
+ATOM     75  C   ASN A   9      12.593   1.788   8.349  1.00  6.08          C   
+ATOM     76  CB  ASN A   9      13.486   3.416   6.663  1.00  6.08          C   
+ATOM     77  O   ASN A   9      11.581   2.327   8.801  1.00  6.08          O   
+ATOM     78  CG  ASN A   9      14.404   4.608   6.473  1.00  6.08          C   
+ATOM     79  ND2 ASN A   9      14.484   5.105   5.244  1.00  6.08          N   
+ATOM     80  OD1 ASN A   9      15.036   5.078   7.423  1.00  6.08          O   
+ATOM     81  N   ASN A  10      12.800   0.438   8.337  1.00  6.08          N   
+ATOM     82  CA  ASN A  10      11.572  -0.311   8.581  1.00  6.08          C   
+ATOM     83  C   ASN A  10      11.753  -1.335   9.699  1.00  6.08          C   
+ATOM     84  CB  ASN A  10      11.100  -1.002   7.300  1.00  6.08          C   
+ATOM     85  O   ASN A  10      10.808  -2.039  10.060  1.00  6.08          O   
+ATOM     86  CG  ASN A  10      10.549  -0.025   6.280  1.00  6.08          C   
+ATOM     87  ND2 ASN A  10      11.285   0.176   5.193  1.00  6.08          N   
+ATOM     88  OD1 ASN A  10       9.471   0.545   6.467  1.00  6.08          O   
+ATOM     89  N   SER A  11      12.959  -1.512  10.211  1.00  6.08          N   
+ATOM     90  CA  SER A  11      13.197  -2.465  11.291  1.00  6.08          C   
+ATOM     91  C   SER A  11      12.666  -1.938  12.620  1.00  6.08          C   
+ATOM     92  CB  SER A  11      14.690  -2.772  11.415  1.00  6.08          C   
+ATOM     93  O   SER A  11      12.451  -2.709  13.557  1.00  6.08          O   
+ATOM     94  OG  SER A  11      15.435  -1.581  11.601  1.00  6.08          O   
+ATOM     95  N   ASP A  12      12.220  -0.675  12.710  1.00  6.08          N   
+ATOM     96  CA  ASP A  12      11.747  -0.267  14.029  1.00  6.08          C   
+ATOM     97  C   ASP A  12      10.304  -0.711  14.256  1.00  6.08          C   
+ATOM     98  CB  ASP A  12      11.864   1.249  14.196  1.00  6.08          C   
+ATOM     99  O   ASP A  12       9.847  -0.792  15.398  1.00  6.08          O   
+ATOM    100  CG  ASP A  12      13.206   1.682  14.760  1.00  6.08          C   
+ATOM    101  OD1 ASP A  12      13.586   2.861  14.592  1.00  6.08          O   
+ATOM    102  OD2 ASP A  12      13.890   0.837  15.376  1.00  6.08          O   
+ATOM    103  N   SER A  13       9.678  -1.277  13.274  1.00  6.08          N   
+ATOM    104  CA  SER A  13       8.274  -1.520  13.587  1.00  6.08          C   
+ATOM    105  C   SER A  13       8.041  -2.973  13.988  1.00  6.08          C   
+ATOM    106  CB  SER A  13       7.389  -1.164  12.393  1.00  6.08          C   
+ATOM    107  O   SER A  13       8.569  -3.889  13.355  1.00  6.08          O   
+ATOM    108  OG  SER A  13       7.871  -1.776  11.209  1.00  6.08          O   
+ATOM    109  N   ASN A  14       8.368  -3.385  15.178  1.00  6.08          N   
+ATOM    110  CA  ASN A  14       7.591  -4.466  15.775  1.00  6.08          C   
+ATOM    111  C   ASN A  14       6.843  -5.271  14.716  1.00  6.08          C   
+ATOM    112  CB  ASN A  14       6.610  -3.912  16.812  1.00  6.08          C   
+ATOM    113  O   ASN A  14       6.016  -6.122  15.047  1.00  6.08          O   
+ATOM    114  CG  ASN A  14       7.250  -3.709  18.171  1.00  6.08          C   
+ATOM    115  ND2 ASN A  14       6.608  -2.910  19.015  1.00  6.08          N   
+ATOM    116  OD1 ASN A  14       8.313  -4.265  18.460  1.00  6.08          O   
+ATOM    117  N   ILE A  15       7.204  -5.229  13.474  1.00  6.08          N   
+ATOM    118  CA  ILE A  15       6.430  -5.995  12.502  1.00  6.08          C   
+ATOM    119  C   ILE A  15       7.095  -7.349  12.265  1.00  6.08          C   
+ATOM    120  CB  ILE A  15       6.282  -5.229  11.168  1.00  6.08          C   
+ATOM    121  O   ILE A  15       8.306  -7.422  12.045  1.00  6.08          O   
+ATOM    122  CG1 ILE A  15       5.583  -3.885  11.398  1.00  6.08          C   
+ATOM    123  CG2 ILE A  15       5.520  -6.074  10.143  1.00  6.08          C   
+ATOM    124  CD1 ILE A  15       5.473  -3.022  10.149  1.00  6.08          C   
+ATOM    125  N   LEU A  16       6.669  -8.397  13.068  1.00  6.08          N   
+ATOM    126  CA  LEU A  16       6.808  -9.846  12.972  1.00  6.08          C   
+ATOM    127  C   LEU A  16       6.967 -10.281  11.519  1.00  6.08          C   
+ATOM    128  CB  LEU A  16       5.597 -10.544  13.596  1.00  6.08          C   
+ATOM    129  O   LEU A  16       6.238  -9.812  10.643  1.00  6.08          O   
+ATOM    130  CG  LEU A  16       5.559 -10.598  15.125  1.00  6.08          C   
+ATOM    131  CD1 LEU A  16       4.134 -10.839  15.611  1.00  6.08          C   
+ATOM    132  CD2 LEU A  16       6.498 -11.682  15.644  1.00  6.08          C   
+ATOM    133  N   ALA A  17       8.248 -10.386  11.036  1.00  6.08          N   
+ATOM    134  CA  ALA A  17       8.700 -10.996   9.788  1.00  6.08          C   
+ATOM    135  C   ALA A  17       7.863 -12.224   9.444  1.00  6.08          C   
+ATOM    136  CB  ALA A  17      10.177 -11.372   9.884  1.00  6.08          C   
+ATOM    137  O   ALA A  17       7.473 -12.986  10.332  1.00  6.08          O   
+ATOM    138  N   PRO A  18       7.023 -12.218   8.206  1.00  6.08          N   
+ATOM    139  CA  PRO A  18       6.298 -13.437   7.841  1.00  6.08          C   
+ATOM    140  C   PRO A  18       7.204 -14.499   7.222  1.00  6.08          C   
+ATOM    141  CB  PRO A  18       5.264 -12.942   6.826  1.00  6.08          C   
+ATOM    142  O   PRO A  18       8.307 -14.186   6.767  1.00  6.08          O   
+ATOM    143  CG  PRO A  18       5.663 -11.532   6.531  1.00  6.08          C   
+ATOM    144  CD  PRO A  18       6.762 -11.140   7.476  1.00  6.08          C   
+ATOM    145  N   LYS A  19       6.910 -15.813   7.261  1.00  6.08          N   
+ATOM    146  CA  LYS A  19       7.401 -17.032   6.627  1.00  6.08          C   
+ATOM    147  C   LYS A  19       6.700 -17.279   5.294  1.00  6.08          C   
+ATOM    148  CB  LYS A  19       7.206 -18.235   7.552  1.00  6.08          C   
+ATOM    149  O   LYS A  19       5.494 -17.054   5.170  1.00  6.08          O   
+ATOM    150  CG  LYS A  19       8.289 -18.383   8.610  1.00  6.08          C   
+ATOM    151  CD  LYS A  19       8.149 -19.695   9.372  1.00  6.08          C   
+ATOM    152  CE  LYS A  19       9.213 -19.830  10.454  1.00  6.08          C   
+ATOM    153  NZ  LYS A  19       9.104 -21.132  11.178  1.00  6.08          N   
+ATOM    154  N   VAL A  20       7.272 -17.218   4.055  1.00  6.08          N   
+ATOM    155  CA  VAL A  20       6.741 -17.404   2.708  1.00  6.08          C   
+ATOM    156  C   VAL A  20       7.061 -18.814   2.217  1.00  6.08          C   
+ATOM    157  CB  VAL A  20       7.307 -16.355   1.725  1.00  6.08          C   
+ATOM    158  O   VAL A  20       8.148 -19.336   2.476  1.00  6.08          O   
+ATOM    159  CG1 VAL A  20       6.686 -16.524   0.339  1.00  6.08          C   
+ATOM    160  CG2 VAL A  20       7.064 -14.943   2.254  1.00  6.08          C   
+ATOM    161  N   SER A  21       6.082 -19.480   1.504  1.00  6.08          N   
+ATOM    162  CA  SER A  21       6.281 -20.787   0.888  1.00  6.08          C   
+ATOM    163  C   SER A  21       7.315 -20.720  -0.230  1.00  6.08          C   
+ATOM    164  CB  SER A  21       4.960 -21.329   0.340  1.00  6.08          C   
+ATOM    165  O   SER A  21       7.458 -19.688  -0.889  1.00  6.08          O   
+ATOM    166  OG  SER A  21       4.811 -20.999  -1.030  1.00  6.08          O   
+ATOM    167  N   GLN A  22       8.094 -21.778  -0.457  1.00  6.08          N   
+ATOM    168  CA  GLN A  22       9.146 -22.023  -1.437  1.00  6.08          C   
+ATOM    169  C   GLN A  22       8.608 -21.912  -2.861  1.00  6.08          C   
+ATOM    170  CB  GLN A  22       9.774 -23.400  -1.218  1.00  6.08          C   
+ATOM    171  O   GLN A  22       9.307 -21.436  -3.758  1.00  6.08          O   
+ATOM    172  CG  GLN A  22      11.028 -23.375  -0.356  1.00  6.08          C   
+ATOM    173  CD  GLN A  22      11.900 -24.601  -0.550  1.00  6.08          C   
+ATOM    174  NE2 GLN A  22      13.017 -24.654   0.167  1.00  6.08          N   
+ATOM    175  OE1 GLN A  22      11.570 -25.495  -1.337  1.00  6.08          O   
+ATOM    176  N   SER A  23       7.326 -22.350  -3.087  1.00  6.08          N   
+ATOM    177  CA  SER A  23       6.818 -22.344  -4.455  1.00  6.08          C   
+ATOM    178  C   SER A  23       6.627 -20.921  -4.968  1.00  6.08          C   
+ATOM    179  CB  SER A  23       5.494 -23.106  -4.539  1.00  6.08          C   
+ATOM    180  O   SER A  23       6.916 -20.631  -6.131  1.00  6.08          O   
+ATOM    181  OG  SER A  23       4.496 -22.467  -3.762  1.00  6.08          O   
+ATOM    182  N   VAL A  24       6.156 -19.987  -4.125  1.00  6.08          N   
+ATOM    183  CA  VAL A  24       5.987 -18.582  -4.483  1.00  6.08          C   
+ATOM    184  C   VAL A  24       7.353 -17.938  -4.708  1.00  6.08          C   
+ATOM    185  CB  VAL A  24       5.206 -17.809  -3.397  1.00  6.08          C   
+ATOM    186  O   VAL A  24       7.534 -17.165  -5.652  1.00  6.08          O   
+ATOM    187  CG1 VAL A  24       5.211 -16.310  -3.691  1.00  6.08          C   
+ATOM    188  CG2 VAL A  24       3.775 -18.332  -3.296  1.00  6.08          C   
+ATOM    189  N   ILE A  25       8.365 -18.356  -3.827  1.00  6.08          N   
+ATOM    190  CA  ILE A  25       9.724 -17.836  -3.937  1.00  6.08          C   
+ATOM    191  C   ILE A  25      10.325 -18.244  -5.280  1.00  6.08          C   
+ATOM    192  CB  ILE A  25      10.616 -18.332  -2.777  1.00  6.08          C   
+ATOM    193  O   ILE A  25      11.011 -17.450  -5.928  1.00  6.08          O   
+ATOM    194  CG1 ILE A  25      10.127 -17.755  -1.444  1.00  6.08          C   
+ATOM    195  CG2 ILE A  25      12.081 -17.966  -3.028  1.00  6.08          C   
+ATOM    196  CD1 ILE A  25      10.848 -18.316  -0.226  1.00  6.08          C   
+ATOM    197  N   LYS A  26       9.942 -19.394  -5.728  1.00  6.08          N   
+ATOM    198  CA  LYS A  26      10.533 -19.885  -6.969  1.00  6.08          C   
+ATOM    199  C   LYS A  26       9.961 -19.150  -8.178  1.00  6.08          C   
+ATOM    200  CB  LYS A  26      10.303 -21.391  -7.115  1.00  6.08          C   
+ATOM    201  O   LYS A  26      10.615 -19.055  -9.219  1.00  6.08          O   
+ATOM    202  CG  LYS A  26      11.247 -22.244  -6.281  1.00  6.08          C   
+ATOM    203  CD  LYS A  26      11.022 -23.730  -6.527  1.00  6.08          C   
+ATOM    204  CE  LYS A  26      11.909 -24.587  -5.634  1.00  6.08          C   
+ATOM    205  NZ  LYS A  26      11.672 -26.045  -5.852  1.00  6.08          N   
+ATOM    206  N   SER A  27       8.716 -18.585  -8.016  1.00  6.08          N   
+ATOM    207  CA  SER A  27       8.115 -17.884  -9.146  1.00  6.08          C   
+ATOM    208  C   SER A  27       8.597 -16.439  -9.220  1.00  6.08          C   
+ATOM    209  CB  SER A  27       6.589 -17.917  -9.047  1.00  6.08          C   
+ATOM    210  O   SER A  27       8.389 -15.761 -10.229  1.00  6.08          O   
+ATOM    211  OG  SER A  27       6.145 -17.239  -7.885  1.00  6.08          O   
+ATOM    212  N   ILE A  28       9.326 -16.021  -8.127  1.00  6.08          N   
+ATOM    213  CA  ILE A  28       9.655 -14.600  -8.095  1.00  6.08          C   
+ATOM    214  C   ILE A  28      11.013 -14.370  -8.753  1.00  6.08          C   
+ATOM    215  CB  ILE A  28       9.660 -14.055  -6.649  1.00  6.08          C   
+ATOM    216  O   ILE A  28      12.005 -15.000  -8.381  1.00  6.08          O   
+ATOM    217  CG1 ILE A  28       8.282 -14.238  -6.004  1.00  6.08          C   
+ATOM    218  CG2 ILE A  28      10.082 -12.583  -6.629  1.00  6.08          C   
+ATOM    219  CD1 ILE A  28       8.241 -13.892  -4.522  1.00  6.08          C   
+ATOM    220  N   LYS A  29      11.102 -13.748  -9.982  1.00  6.08          N   
+ATOM    221  CA  LYS A  29      12.253 -13.354 -10.790  1.00  6.08          C   
+ATOM    222  C   LYS A  29      12.954 -12.137 -10.192  1.00  6.08          C   
+ATOM    223  CB  LYS A  29      11.825 -13.058 -12.228  1.00  6.08          C   
+ATOM    224  O   LYS A  29      12.302 -11.156  -9.829  1.00  6.08          O   
+ATOM    225  CG  LYS A  29      11.657 -14.299 -13.092  1.00  6.08          C   
+ATOM    226  CD  LYS A  29      11.456 -13.937 -14.557  1.00  6.08          C   
+ATOM    227  CE  LYS A  29      11.272 -15.178 -15.421  1.00  6.08          C   
+ATOM    228  NZ  LYS A  29      11.145 -14.832 -16.868  1.00  6.08          N   
+ATOM    229  N   GLY A  30      13.888 -12.322  -9.217  1.00  6.08          N   
+ATOM    230  CA  GLY A  30      14.719 -11.185  -8.854  1.00  6.08          C   
+ATOM    231  C   GLY A  30      14.960 -11.074  -7.361  1.00  6.08          C   
+ATOM    232  O   GLY A  30      14.940  -9.975  -6.804  1.00  6.08          O   
+ATOM    233  N   ILE A  31      15.279 -12.138  -6.638  1.00  6.08          N   
+ATOM    234  CA  ILE A  31      15.591 -12.164  -5.214  1.00  6.08          C   
+ATOM    235  C   ILE A  31      16.885 -11.396  -4.954  1.00  6.08          C   
+ATOM    236  CB  ILE A  31      15.713 -13.612  -4.689  1.00  6.08          C   
+ATOM    237  O   ILE A  31      17.945 -11.761  -5.468  1.00  6.08          O   
+ATOM    238  CG1 ILE A  31      14.396 -14.369  -4.897  1.00  6.08          C   
+ATOM    239  CG2 ILE A  31      16.121 -13.619  -3.212  1.00  6.08          C   
+ATOM    240  CD1 ILE A  31      14.475 -15.853  -4.565  1.00  6.08          C   
+ATOM    241  N   LYS A  32      16.933 -10.089  -4.574  1.00  6.08          N   
+ATOM    242  CA  LYS A  32      18.183  -9.378  -4.323  1.00  6.08          C   
+ATOM    243  C   LYS A  32      18.755  -9.738  -2.954  1.00  6.08          C   
+ATOM    244  CB  LYS A  32      17.970  -7.867  -4.420  1.00  6.08          C   
+ATOM    245  O   LYS A  32      19.969  -9.892  -2.804  1.00  6.08          O   
+ATOM    246  CG  LYS A  32      18.023  -7.324  -5.841  1.00  6.08          C   
+ATOM    247  CD  LYS A  32      18.626  -5.926  -5.883  1.00  6.08          C   
+ATOM    248  CE  LYS A  32      18.645  -5.367  -7.300  1.00  6.08          C   
+ATOM    249  NZ  LYS A  32      19.320  -4.036  -7.361  1.00  6.08          N   
+ATOM    250  N   SER A  33      17.909 -10.205  -1.893  1.00  6.08          N   
+ATOM    251  CA  SER A  33      18.320 -10.572  -0.542  1.00  6.08          C   
+ATOM    252  C   SER A  33      17.215 -11.331   0.185  1.00  6.08          C   
+ATOM    253  CB  SER A  33      18.707  -9.328   0.258  1.00  6.08          C   
+ATOM    254  O   SER A  33      16.099 -11.450  -0.324  1.00  6.08          O   
+ATOM    255  OG  SER A  33      17.560  -8.560   0.581  1.00  6.08          O   
+ATOM    256  N   LYS A  34      17.506 -12.068   1.188  1.00  6.08          N   
+ATOM    257  CA  LYS A  34      16.610 -12.918   1.967  1.00  6.08          C   
+ATOM    258  C   LYS A  34      15.403 -12.131   2.468  1.00  6.08          C   
+ATOM    259  CB  LYS A  34      17.356 -13.542   3.148  1.00  6.08          C   
+ATOM    260  O   LYS A  34      14.341 -12.706   2.718  1.00  6.08          O   
+ATOM    261  CG  LYS A  34      18.074 -14.840   2.810  1.00  6.08          C   
+ATOM    262  CD  LYS A  34      18.733 -15.451   4.040  1.00  6.08          C   
+ATOM    263  CE  LYS A  34      19.519 -16.707   3.689  1.00  6.08          C   
+ATOM    264  NZ  LYS A  34      20.155 -17.318   4.894  1.00  6.08          N   
+ATOM    265  N   HIS A  35      15.371 -10.863   2.266  1.00  5.36          N   
+ATOM    266  CA  HIS A  35      14.261 -10.259   2.994  1.00  5.36          C   
+ATOM    267  C   HIS A  35      13.500  -9.270   2.117  1.00  5.36          C   
+ATOM    268  CB  HIS A  35      14.765  -9.560   4.258  1.00  5.36          C   
+ATOM    269  O   HIS A  35      12.451  -8.760   2.515  1.00  5.36          O   
+ATOM    270  CG  HIS A  35      15.436 -10.482   5.225  1.00  5.36          C   
+ATOM    271  CD2 HIS A  35      16.730 -10.574   5.614  1.00  5.36          C   
+ATOM    272  ND1 HIS A  35      14.755 -11.461   5.916  1.00  5.36          N   
+ATOM    273  CE1 HIS A  35      15.604 -12.116   6.691  1.00  5.36          C   
+ATOM    274  NE2 HIS A  35      16.808 -11.597   6.526  1.00  5.36          N   
+ATOM    275  N   VAL A  36      14.059  -8.954   0.978  1.00  5.36          N   
+ATOM    276  CA  VAL A  36      13.407  -7.973   0.118  1.00  5.36          C   
+ATOM    277  C   VAL A  36      13.086  -8.603  -1.235  1.00  5.36          C   
+ATOM    278  CB  VAL A  36      14.284  -6.715  -0.074  1.00  5.36          C   
+ATOM    279  O   VAL A  36      13.962  -9.187  -1.878  1.00  5.36          O   
+ATOM    280  CG1 VAL A  36      13.591  -5.709  -0.992  1.00  5.36          C   
+ATOM    281  CG2 VAL A  36      14.605  -6.078   1.277  1.00  5.36          C   
+ATOM    282  N   PHE A  37      11.770  -8.603  -1.484  1.00  5.36          N   
+ATOM    283  CA  PHE A  37      11.361  -9.204  -2.749  1.00  5.36          C   
+ATOM    284  C   PHE A  37      10.980  -8.129  -3.760  1.00  5.36          C   
+ATOM    285  CB  PHE A  37      10.186 -10.163  -2.535  1.00  5.36          C   
+ATOM    286  O   PHE A  37      10.245  -7.195  -3.434  1.00  5.36          O   
+ATOM    287  CG  PHE A  37      10.500 -11.311  -1.614  1.00  5.36          C   
+ATOM    288  CD1 PHE A  37      10.346 -11.180  -0.239  1.00  5.36          C   
+ATOM    289  CD2 PHE A  37      10.949 -12.522  -2.124  1.00  5.36          C   
+ATOM    290  CE1 PHE A  37      10.636 -12.242   0.616  1.00  5.36          C   
+ATOM    291  CE2 PHE A  37      11.241 -13.587  -1.276  1.00  5.36          C   
+ATOM    292  CZ  PHE A  37      11.084 -13.445   0.093  1.00  5.36          C   
+ATOM    293  N   GLU A  38      11.560  -8.160  -4.884  1.00  5.36          N   
+ATOM    294  CA  GLU A  38      11.250  -7.279  -6.006  1.00  5.36          C   
+ATOM    295  C   GLU A  38      10.193  -7.897  -6.917  1.00  5.36          C   
+ATOM    296  CB  GLU A  38      12.516  -6.965  -6.808  1.00  5.36          C   
+ATOM    297  O   GLU A  38      10.363  -9.016  -7.405  1.00  5.36          O   
+ATOM    298  CG  GLU A  38      12.298  -5.965  -7.934  1.00  5.36          C   
+ATOM    299  CD  GLU A  38      13.552  -5.698  -8.751  1.00  5.36          C   
+ATOM    300  OE1 GLU A  38      13.571  -6.025  -9.960  1.00  5.36          O   
+ATOM    301  OE2 GLU A  38      14.525  -5.158  -8.178  1.00  5.36          O   
+ATOM    302  N   LEU A  39       9.040  -7.269  -6.940  1.00  5.36          N   
+ATOM    303  CA  LEU A  39       7.988  -7.741  -7.834  1.00  5.36          C   
+ATOM    304  C   LEU A  39       7.842  -6.816  -9.038  1.00  5.36          C   
+ATOM    305  CB  LEU A  39       6.655  -7.839  -7.087  1.00  5.36          C   
+ATOM    306  O   LEU A  39       7.250  -5.740  -8.931  1.00  5.36          O   
+ATOM    307  CG  LEU A  39       6.571  -8.896  -5.984  1.00  5.36          C   
+ATOM    308  CD1 LEU A  39       5.425  -8.577  -5.030  1.00  5.36          C   
+ATOM    309  CD2 LEU A  39       6.401 -10.286  -6.587  1.00  5.36          C   
+ATOM    310  N   PRO A  40       8.487  -7.251 -10.143  1.00  6.08          N   
+ATOM    311  CA  PRO A  40       8.346  -6.359 -11.296  1.00  6.08          C   
+ATOM    312  C   PRO A  40       6.896  -6.208 -11.751  1.00  6.08          C   
+ATOM    313  CB  PRO A  40       9.189  -7.043 -12.376  1.00  6.08          C   
+ATOM    314  O   PRO A  40       6.198  -7.207 -11.942  1.00  6.08          O   
+ATOM    315  CG  PRO A  40       9.550  -8.371 -11.794  1.00  6.08          C   
+ATOM    316  CD  PRO A  40       9.068  -8.416 -10.373  1.00  6.08          C   
+ATOM    317  N   ILE A  41       6.243  -4.982 -11.734  1.00  6.08          N   
+ATOM    318  CA  ILE A  41       4.884  -4.747 -12.210  1.00  6.08          C   
+ATOM    319  C   ILE A  41       4.900  -4.508 -13.718  1.00  6.08          C   
+ATOM    320  CB  ILE A  41       4.229  -3.551 -11.484  1.00  6.08          C   
+ATOM    321  O   ILE A  41       4.158  -5.153 -14.463  1.00  6.08          O   
+ATOM    322  CG1 ILE A  41       4.176  -3.807  -9.974  1.00  6.08          C   
+ATOM    323  CG2 ILE A  41       2.829  -3.280 -12.044  1.00  6.08          C   
+ATOM    324  CD1 ILE A  41       3.647  -2.630  -9.165  1.00  6.08          C   
+ATOM    325  N   ASN A  42       5.810  -3.703 -14.250  1.00  6.08          N   
+ATOM    326  CA  ASN A  42       6.141  -3.456 -15.649  1.00  6.08          C   
+ATOM    327  C   ASN A  42       7.598  -3.034 -15.814  1.00  6.08          C   
+ATOM    328  CB  ASN A  42       5.210  -2.396 -16.242  1.00  6.08          C   
+ATOM    329  O   ASN A  42       8.396  -3.167 -14.885  1.00  6.08          O   
+ATOM    330  CG  ASN A  42       5.303  -1.067 -15.518  1.00  6.08          C   
+ATOM    331  ND2 ASN A  42       4.156  -0.448 -15.267  1.00  6.08          N   
+ATOM    332  OD1 ASN A  42       6.397  -0.600 -15.189  1.00  6.08          O   
+ATOM    333  N   ASP A  43       7.989  -2.622 -17.089  1.00  6.08          N   
+ATOM    334  CA  ASP A  43       9.387  -2.328 -17.387  1.00  6.08          C   
+ATOM    335  C   ASP A  43       9.898  -1.169 -16.534  1.00  6.08          C   
+ATOM    336  CB  ASP A  43       9.563  -2.005 -18.873  1.00  6.08          C   
+ATOM    337  O   ASP A  43      11.101  -1.051 -16.294  1.00  6.08          O   
+ATOM    338  CG  ASP A  43       9.350  -3.211 -19.771  1.00  6.08          C   
+ATOM    339  OD1 ASP A  43       9.124  -3.033 -20.987  1.00  6.08          O   
+ATOM    340  OD2 ASP A  43       9.406  -4.349 -19.257  1.00  6.08          O   
+ATOM    341  N   LYS A  44       8.964  -0.340 -16.036  1.00  6.08          N   
+ATOM    342  CA  LYS A  44       9.421   0.879 -15.374  1.00  6.08          C   
+ATOM    343  C   LYS A  44       9.078   0.858 -13.887  1.00  6.08          C   
+ATOM    344  CB  LYS A  44       8.806   2.113 -16.036  1.00  6.08          C   
+ATOM    345  O   LYS A  44       9.523   1.723 -13.130  1.00  6.08          O   
+ATOM    346  CG  LYS A  44       9.329   2.388 -17.438  1.00  6.08          C   
+ATOM    347  CD  LYS A  44       8.792   3.704 -17.986  1.00  6.08          C   
+ATOM    348  CE  LYS A  44       9.281   3.960 -19.405  1.00  6.08          C   
+ATOM    349  NZ  LYS A  44       8.775   5.260 -19.939  1.00  6.08          N   
+ATOM    350  N   THR A  45       8.261  -0.019 -13.522  1.00  6.08          N   
+ATOM    351  CA  THR A  45       7.740   0.030 -12.161  1.00  6.08          C   
+ATOM    352  C   THR A  45       8.037  -1.272 -11.421  1.00  6.08          C   
+ATOM    353  CB  THR A  45       6.223   0.293 -12.152  1.00  6.08          C   
+ATOM    354  O   THR A  45       7.755  -2.359 -11.929  1.00  6.08          O   
+ATOM    355  CG2 THR A  45       5.716   0.544 -10.736  1.00  6.08          C   
+ATOM    356  OG1 THR A  45       5.938   1.442 -12.960  1.00  6.08          O   
+ATOM    357  N   LYS A  46       8.731  -1.136 -10.322  1.00  5.36          N   
+ATOM    358  CA  LYS A  46       9.040  -2.324  -9.532  1.00  5.36          C   
+ATOM    359  C   LYS A  46       8.519  -2.186  -8.104  1.00  5.36          C   
+ATOM    360  CB  LYS A  46      10.548  -2.581  -9.517  1.00  5.36          C   
+ATOM    361  O   LYS A  46       8.374  -1.073  -7.595  1.00  5.36          O   
+ATOM    362  CG  LYS A  46      11.163  -2.738 -10.899  1.00  5.36          C   
+ATOM    363  CD  LYS A  46      12.677  -2.883 -10.824  1.00  5.36          C   
+ATOM    364  CE  LYS A  46      13.302  -2.960 -12.211  1.00  5.36          C   
+ATOM    365  NZ  LYS A  46      14.790  -2.843 -12.156  1.00  5.36          N   
+ATOM    366  N   ARG A  47       8.105  -3.267  -7.558  1.00  5.36          N   
+ATOM    367  CA  ARG A  47       7.620  -3.302  -6.182  1.00  5.36          C   
+ATOM    368  C   ARG A  47       8.642  -3.956  -5.258  1.00  5.36          C   
+ATOM    369  CB  ARG A  47       6.286  -4.047  -6.100  1.00  5.36          C   
+ATOM    370  O   ARG A  47       9.291  -4.934  -5.635  1.00  5.36          O   
+ATOM    371  CG  ARG A  47       5.588  -3.915  -4.756  1.00  5.36          C   
+ATOM    372  CD  ARG A  47       4.227  -4.596  -4.758  1.00  5.36          C   
+ATOM    373  NE  ARG A  47       3.162  -3.674  -4.374  1.00  5.36          N   
+ATOM    374  NH1 ARG A  47       1.449  -5.188  -4.705  1.00  5.36          N   
+ATOM    375  NH2 ARG A  47       0.983  -3.060  -3.991  1.00  5.36          N   
+ATOM    376  CZ  ARG A  47       1.867  -3.976  -4.358  1.00  5.36          C   
+ATOM    377  N   TYR A  48       8.748  -3.477  -3.978  1.00  5.36          N   
+ATOM    378  CA  TYR A  48       9.593  -4.175  -3.016  1.00  5.36          C   
+ATOM    379  C   TYR A  48       8.779  -4.649  -1.818  1.00  5.36          C   
+ATOM    380  CB  TYR A  48      10.734  -3.268  -2.546  1.00  5.36          C   
+ATOM    381  O   TYR A  48       7.943  -3.908  -1.295  1.00  5.36          O   
+ATOM    382  CG  TYR A  48      11.694  -2.881  -3.645  1.00  5.36          C   
+ATOM    383  CD1 TYR A  48      11.441  -1.781  -4.462  1.00  5.36          C   
+ATOM    384  CD2 TYR A  48      12.854  -3.613  -3.869  1.00  5.36          C   
+ATOM    385  CE1 TYR A  48      12.321  -1.421  -5.477  1.00  5.36          C   
+ATOM    386  CE2 TYR A  48      13.742  -3.263  -4.881  1.00  5.36          C   
+ATOM    387  OH  TYR A  48      14.342  -1.815  -6.682  1.00  5.36          O   
+ATOM    388  CZ  TYR A  48      13.467  -2.167  -5.678  1.00  5.36          C   
+ATOM    389  N   ILE A  49       8.717  -5.888  -1.613  1.00  5.36          N   
+ATOM    390  CA  ILE A  49       7.989  -6.430  -0.471  1.00  5.36          C   
+ATOM    391  C   ILE A  49       8.975  -6.856   0.614  1.00  5.36          C   
+ATOM    392  CB  ILE A  49       7.097  -7.622  -0.882  1.00  5.36          C   
+ATOM    393  O   ILE A  49      10.017  -7.445   0.318  1.00  5.36          O   
+ATOM    394  CG1 ILE A  49       6.166  -7.220  -2.032  1.00  5.36          C   
+ATOM    395  CG2 ILE A  49       6.296  -8.136   0.317  1.00  5.36          C   
+ATOM    396  CD1 ILE A  49       5.367  -8.378  -2.615  1.00  5.36          C   
+ATOM    397  N   LEU A  50       8.862  -6.262   1.857  1.00  5.36          N   
+ATOM    398  CA  LEU A  50       9.614  -6.778   2.996  1.00  5.36          C   
+ATOM    399  C   LEU A  50       8.946  -8.023   3.570  1.00  5.36          C   
+ATOM    400  CB  LEU A  50       9.742  -5.707   4.083  1.00  5.36          C   
+ATOM    401  O   LEU A  50       7.743  -8.018   3.842  1.00  5.36          O   
+ATOM    402  CG  LEU A  50      11.100  -5.606   4.779  1.00  5.36          C   
+ATOM    403  CD1 LEU A  50      11.885  -4.416   4.238  1.00  5.36          C   
+ATOM    404  CD2 LEU A  50      10.920  -5.493   6.289  1.00  5.36          C   
+ATOM    405  N   GLY A  51       9.463  -9.224   3.543  1.00  5.36          N   
+ATOM    406  CA  GLY A  51       9.015 -10.310   4.400  1.00  5.36          C   
+ATOM    407  C   GLY A  51       7.865 -11.102   3.807  1.00  5.36          C   
+ATOM    408  O   GLY A  51       6.957 -10.529   3.200  1.00  5.36          O   
+ATOM    409  N   ALA A  52       8.049 -12.344   3.364  1.00  5.36          N   
+ATOM    410  CA  ALA A  52       6.949 -13.257   3.063  1.00  5.36          C   
+ATOM    411  C   ALA A  52       6.954 -14.454   4.009  1.00  5.36          C   
+ATOM    412  CB  ALA A  52       7.031 -13.728   1.613  1.00  5.36          C   
+ATOM    413  O   ALA A  52       8.016 -14.901   4.449  1.00  5.36          O   
+ATOM    414  N   THR A  53       5.741 -14.626   4.821  1.00  6.08          N   
+ATOM    415  CA  THR A  53       5.638 -15.818   5.655  1.00  6.08          C   
+ATOM    416  C   THR A  53       4.816 -16.898   4.956  1.00  6.08          C   
+ATOM    417  CB  THR A  53       5.005 -15.492   7.020  1.00  6.08          C   
+ATOM    418  O   THR A  53       4.163 -16.631   3.944  1.00  6.08          O   
+ATOM    419  CG2 THR A  53       5.758 -14.364   7.719  1.00  6.08          C   
+ATOM    420  OG1 THR A  53       3.643 -15.093   6.826  1.00  6.08          O   
+ATOM    421  N   GLU A  54       4.971 -18.204   5.377  1.00  6.08          N   
+ATOM    422  CA  GLU A  54       4.419 -19.510   5.031  1.00  6.08          C   
+ATOM    423  C   GLU A  54       2.894 -19.498   5.093  1.00  6.08          C   
+ATOM    424  CB  GLU A  54       4.974 -20.593   5.960  1.00  6.08          C   
+ATOM    425  O   GLU A  54       2.229 -20.148   4.283  1.00  6.08          O   
+ATOM    426  CG  GLU A  54       6.145 -21.367   5.371  1.00  6.08          C   
+ATOM    427  CD  GLU A  54       6.620 -22.505   6.261  1.00  6.08          C   
+ATOM    428  OE1 GLU A  54       7.586 -23.207   5.885  1.00  6.08          O   
+ATOM    429  OE2 GLU A  54       6.021 -22.696   7.343  1.00  6.08          O   
+ATOM    430  N   THR A  55       2.284 -18.768   6.100  1.00  6.08          N   
+ATOM    431  CA  THR A  55       0.931 -19.163   6.472  1.00  6.08          C   
+ATOM    432  C   THR A  55      -0.065 -18.051   6.153  1.00  6.08          C   
+ATOM    433  CB  THR A  55       0.844 -19.519   7.968  1.00  6.08          C   
+ATOM    434  O   THR A  55      -1.275 -18.282   6.132  1.00  6.08          O   
+ATOM    435  CG2 THR A  55       1.686 -20.749   8.290  1.00  6.08          C   
+ATOM    436  OG1 THR A  55       1.318 -18.412   8.745  1.00  6.08          O   
+ATOM    437  N   LYS A  56       0.188 -16.955   5.564  1.00  6.08          N   
+ATOM    438  CA  LYS A  56      -0.870 -15.980   5.311  1.00  6.08          C   
+ATOM    439  C   LYS A  56      -0.294 -14.671   4.777  1.00  6.08          C   
+ATOM    440  CB  LYS A  56      -1.676 -15.719   6.584  1.00  6.08          C   
+ATOM    441  O   LYS A  56       0.578 -14.069   5.406  1.00  6.08          O   
+ATOM    442  CG  LYS A  56      -2.640 -16.838   6.947  1.00  6.08          C   
+ATOM    443  CD  LYS A  56      -3.584 -16.421   8.067  1.00  6.08          C   
+ATOM    444  CE  LYS A  56      -4.524 -17.554   8.458  1.00  6.08          C   
+ATOM    445  NZ  LYS A  56      -5.505 -17.125   9.499  1.00  6.08          N   
+ATOM    446  N   GLU A  57      -0.274 -14.530   3.508  1.00  6.08          N   
+ATOM    447  CA  GLU A  57      -0.600 -13.449   2.582  1.00  6.08          C   
+ATOM    448  C   GLU A  57      -0.543 -12.092   3.276  1.00  6.08          C   
+ATOM    449  CB  GLU A  57      -1.984 -13.668   1.966  1.00  6.08          C   
+ATOM    450  O   GLU A  57      -0.932 -11.075   2.696  1.00  6.08          O   
+ATOM    451  CG  GLU A  57      -1.976 -14.563   0.735  1.00  6.08          C   
+ATOM    452  CD  GLU A  57      -3.338 -14.683   0.071  1.00  6.08          C   
+ATOM    453  OE1 GLU A  57      -3.423 -15.253  -1.040  1.00  6.08          O   
+ATOM    454  OE2 GLU A  57      -4.328 -14.203   0.667  1.00  6.08          O   
+ATOM    455  N   GLU A  58       0.126 -11.928   4.480  1.00  6.08          N   
+ATOM    456  CA  GLU A  58      -0.009 -10.492   4.706  1.00  6.08          C   
+ATOM    457  C   GLU A  58       1.168  -9.726   4.108  1.00  6.08          C   
+ATOM    458  CB  GLU A  58      -0.125 -10.192   6.203  1.00  6.08          C   
+ATOM    459  O   GLU A  58       2.323 -10.126   4.271  1.00  6.08          O   
+ATOM    460  CG  GLU A  58      -1.553  -9.953   6.673  1.00  6.08          C   
+ATOM    461  CD  GLU A  58      -1.648  -9.595   8.147  1.00  6.08          C   
+ATOM    462  OE1 GLU A  58      -2.761  -9.279   8.625  1.00  6.08          O   
+ATOM    463  OE2 GLU A  58      -0.600  -9.629   8.830  1.00  6.08          O   
+ATOM    464  N   VAL A  59       0.923  -8.970   3.115  1.00  5.36          N   
+ATOM    465  CA  VAL A  59       1.676  -8.056   2.262  1.00  5.36          C   
+ATOM    466  C   VAL A  59       1.616  -6.644   2.838  1.00  5.36          C   
+ATOM    467  CB  VAL A  59       1.141  -8.064   0.812  1.00  5.36          C   
+ATOM    468  O   VAL A  59       0.550  -6.026   2.875  1.00  5.36          O   
+ATOM    469  CG1 VAL A  59       2.113  -7.351  -0.126  1.00  5.36          C   
+ATOM    470  CG2 VAL A  59       0.894  -9.496   0.342  1.00  5.36          C   
+ATOM    471  N   LEU A  60       2.134  -6.382   4.062  1.00  5.36          N   
+ATOM    472  CA  LEU A  60       2.206  -4.926   4.093  1.00  5.36          C   
+ATOM    473  C   LEU A  60       3.467  -4.459   4.813  1.00  5.36          C   
+ATOM    474  CB  LEU A  60       0.968  -4.342   4.778  1.00  5.36          C   
+ATOM    475  O   LEU A  60       3.645  -4.732   6.002  1.00  5.36          O   
+ATOM    476  CG  LEU A  60      -0.362  -4.523   4.044  1.00  5.36          C   
+ATOM    477  CD1 LEU A  60      -1.528  -4.217   4.977  1.00  5.36          C   
+ATOM    478  CD2 LEU A  60      -0.414  -3.635   2.805  1.00  5.36          C   
+ATOM    479  N   PRO A  61       4.690  -3.899   4.294  1.00  5.36          N   
+ATOM    480  CA  PRO A  61       4.413  -2.559   3.771  1.00  5.36          C   
+ATOM    481  C   PRO A  61       4.305  -2.531   2.248  1.00  5.36          C   
+ATOM    482  CB  PRO A  61       5.614  -1.739   4.248  1.00  5.36          C   
+ATOM    483  O   PRO A  61       4.930  -3.348   1.566  1.00  5.36          O   
+ATOM    484  CG  PRO A  61       6.588  -2.750   4.760  1.00  5.36          C   
+ATOM    485  CD  PRO A  61       5.908  -4.089   4.803  1.00  5.36          C   
+ATOM    486  N   ASN A  62       3.352  -1.777   1.774  1.00  4.42          N   
+ATOM    487  CA  ASN A  62       2.773  -1.209   0.561  1.00  4.42          C   
+ATOM    488  C   ASN A  62       3.673  -0.134  -0.041  1.00  4.42          C   
+ATOM    489  CB  ASN A  62       1.382  -0.637   0.847  1.00  4.42          C   
+ATOM    490  O   ASN A  62       3.461   1.058   0.186  1.00  4.42          O   
+ATOM    491  CG  ASN A  62       0.321  -1.714   0.963  1.00  4.42          C   
+ATOM    492  ND2 ASN A  62      -0.756  -1.410   1.679  1.00  4.42          N   
+ATOM    493  OD1 ASN A  62       0.468  -2.809   0.415  1.00  4.42          O   
+ATOM    494  N   TYR A  63       4.982  -0.411  -0.311  1.00  4.42          N   
+ATOM    495  CA  TYR A  63       5.766   0.563  -1.062  1.00  4.42          C   
+ATOM    496  C   TYR A  63       5.569   0.381  -2.563  1.00  4.42          C   
+ATOM    497  CB  TYR A  63       7.252   0.442  -0.712  1.00  4.42          C   
+ATOM    498  O   TYR A  63       5.291  -0.726  -3.029  1.00  4.42          O   
+ATOM    499  CG  TYR A  63       7.556   0.705   0.743  1.00  4.42          C   
+ATOM    500  CD1 TYR A  63       7.564  -0.333   1.672  1.00  4.42          C   
+ATOM    501  CD2 TYR A  63       7.835   1.992   1.191  1.00  4.42          C   
+ATOM    502  CE1 TYR A  63       7.842  -0.094   3.014  1.00  4.42          C   
+ATOM    503  CE2 TYR A  63       8.114   2.242   2.531  1.00  4.42          C   
+ATOM    504  OH  TYR A  63       8.392   1.435   4.760  1.00  4.42          O   
+ATOM    505  CZ  TYR A  63       8.116   1.194   3.433  1.00  4.42          C   
+ATOM    506  N   VAL A  64       5.361   1.479  -3.257  1.00  4.42          N   
+ATOM    507  CA  VAL A  64       5.323   1.484  -4.716  1.00  4.42          C   
+ATOM    508  C   VAL A  64       6.456   2.350  -5.260  1.00  4.42          C   
+ATOM    509  CB  VAL A  64       3.963   1.991  -5.246  1.00  4.42          C   
+ATOM    510  O   VAL A  64       6.668   3.472  -4.794  1.00  4.42          O   
+ATOM    511  CG1 VAL A  64       4.005   2.161  -6.764  1.00  4.42          C   
+ATOM    512  CG2 VAL A  64       2.843   1.034  -4.844  1.00  4.42          C   
+ATOM    513  N   LYS A  65       7.501   1.678  -5.944  1.00  5.36          N   
+ATOM    514  CA  LYS A  65       8.535   2.445  -6.634  1.00  5.36          C   
+ATOM    515  C   LYS A  65       8.078   2.847  -8.033  1.00  5.36          C   
+ATOM    516  CB  LYS A  65       9.834   1.643  -6.717  1.00  5.36          C   
+ATOM    517  O   LYS A  65       7.631   2.004  -8.812  1.00  5.36          O   
+ATOM    518  CG  LYS A  65      11.017   2.434  -7.256  1.00  5.36          C   
+ATOM    519  CD  LYS A  65      12.295   1.605  -7.245  1.00  5.36          C   
+ATOM    520  CE  LYS A  65      13.479   2.395  -7.786  1.00  5.36          C   
+ATOM    521  NZ  LYS A  65      14.742   1.599  -7.745  1.00  5.36          N   
+ATOM    522  N   VAL A  66       8.093   4.091  -8.333  1.00  5.36          N   
+ATOM    523  CA  VAL A  66       7.778   4.641  -9.647  1.00  5.36          C   
+ATOM    524  C   VAL A  66       9.008   5.340 -10.223  1.00  5.36          C   
+ATOM    525  CB  VAL A  66       6.589   5.625  -9.580  1.00  5.36          C   
+ATOM    526  O   VAL A  66       9.375   6.430  -9.779  1.00  5.36          O   
+ATOM    527  CG1 VAL A  66       6.222   6.125 -10.977  1.00  5.36          C   
+ATOM    528  CG2 VAL A  66       5.385   4.962  -8.914  1.00  5.36          C   
+ATOM    529  N   GLY A  67       9.659   4.635 -11.193  1.00  5.36          N   
+ATOM    530  CA  GLY A  67      10.950   5.142 -11.630  1.00  5.36          C   
+ATOM    531  C   GLY A  67      12.012   5.081 -10.548  1.00  5.36          C   
+ATOM    532  O   GLY A  67      12.305   4.007 -10.019  1.00  5.36          O   
+ATOM    533  N   SER A  68      12.514   6.343 -10.271  1.00  5.36          N   
+ATOM    534  CA  SER A  68      13.526   6.411  -9.222  1.00  5.36          C   
+ATOM    535  C   SER A  68      12.902   6.759  -7.874  1.00  5.36          C   
+ATOM    536  CB  SER A  68      14.598   7.442  -9.577  1.00  5.36          C   
+ATOM    537  O   SER A  68      13.608   6.894  -6.873  1.00  5.36          O   
+ATOM    538  OG  SER A  68      14.006   8.654 -10.011  1.00  5.36          O   
+ATOM    539  N   ASP A  69      11.527   6.878  -7.937  1.00  5.36          N   
+ATOM    540  CA  ASP A  69      10.872   7.348  -6.720  1.00  5.36          C   
+ATOM    541  C   ASP A  69      10.208   6.193  -5.973  1.00  5.36          C   
+ATOM    542  CB  ASP A  69       9.837   8.425  -7.049  1.00  5.36          C   
+ATOM    543  O   ASP A  69       9.669   5.274  -6.594  1.00  5.36          O   
+ATOM    544  CG  ASP A  69      10.453   9.672  -7.660  1.00  5.36          C   
+ATOM    545  OD1 ASP A  69       9.841  10.271  -8.571  1.00  5.36          O   
+ATOM    546  OD2 ASP A  69      11.561  10.057  -7.229  1.00  5.36          O   
+ATOM    547  N   LEU A  70      10.310   6.167  -4.690  1.00  4.42          N   
+ATOM    548  CA  LEU A  70       9.712   5.170  -3.810  1.00  4.42          C   
+ATOM    549  C   LEU A  70       8.614   5.789  -2.952  1.00  4.42          C   
+ATOM    550  CB  LEU A  70      10.780   4.537  -2.914  1.00  4.42          C   
+ATOM    551  O   LEU A  70       8.810   6.853  -2.359  1.00  4.42          O   
+ATOM    552  CG  LEU A  70      10.378   3.255  -2.182  1.00  4.42          C   
+ATOM    553  CD1 LEU A  70      10.240   2.102  -3.170  1.00  4.42          C   
+ATOM    554  CD2 LEU A  70      11.395   2.918  -1.097  1.00  4.42          C   
+ATOM    555  N   TYR A  71       7.500   5.181  -2.953  1.00  4.42          N   
+ATOM    556  CA  TYR A  71       6.370   5.703  -2.192  1.00  4.42          C   
+ATOM    557  C   TYR A  71       5.940   4.719  -1.110  1.00  4.42          C   
+ATOM    558  CB  TYR A  71       5.190   6.006  -3.121  1.00  4.42          C   
+ATOM    559  O   TYR A  71       5.994   3.504  -1.311  1.00  4.42          O   
+ATOM    560  CG  TYR A  71       5.502   7.031  -4.184  1.00  4.42          C   
+ATOM    561  CD1 TYR A  71       6.112   6.661  -5.380  1.00  4.42          C   
+ATOM    562  CD2 TYR A  71       5.190   8.373  -3.993  1.00  4.42          C   
+ATOM    563  CE1 TYR A  71       6.403   7.603  -6.361  1.00  4.42          C   
+ATOM    564  CE2 TYR A  71       5.476   9.324  -4.967  1.00  4.42          C   
+ATOM    565  OH  TYR A  71       6.367   9.867  -7.114  1.00  4.42          O   
+ATOM    566  CZ  TYR A  71       6.081   8.930  -6.146  1.00  4.42          C   
+ATOM    567  N   ARG A  72       5.750   5.231   0.077  1.00  4.42          N   
+ATOM    568  CA  ARG A  72       5.102   4.470   1.140  1.00  4.42          C   
+ATOM    569  C   ARG A  72       3.588   4.648   1.097  1.00  4.42          C   
+ATOM    570  CB  ARG A  72       5.641   4.892   2.509  1.00  4.42          C   
+ATOM    571  O   ARG A  72       3.093   5.772   0.987  1.00  4.42          O   
+ATOM    572  CG  ARG A  72       5.185   4.000   3.652  1.00  4.42          C   
+ATOM    573  CD  ARG A  72       5.797   4.427   4.979  1.00  4.42          C   
+ATOM    574  NE  ARG A  72       5.284   3.630   6.090  1.00  4.42          N   
+ATOM    575  NH1 ARG A  72       6.305   4.890   7.736  1.00  4.42          N   
+ATOM    576  NH2 ARG A  72       5.019   3.079   8.304  1.00  4.42          N   
+ATOM    577  CZ  ARG A  72       5.538   3.868   7.374  1.00  4.42          C   
+ATOM    578  N   LEU A  73       2.852   3.545   1.039  1.00  3.21          N   
+ATOM    579  CA  LEU A  73       1.395   3.610   1.029  1.00  3.21          C   
+ATOM    580  C   LEU A  73       0.833   3.435   2.436  1.00  3.21          C   
+ATOM    581  CB  LEU A  73       0.816   2.541   0.099  1.00  3.21          C   
+ATOM    582  O   LEU A  73       1.261   2.544   3.173  1.00  3.21          O   
+ATOM    583  CG  LEU A  73       1.212   2.639  -1.375  1.00  3.21          C   
+ATOM    584  CD1 LEU A  73       1.030   1.291  -2.064  1.00  3.21          C   
+ATOM    585  CD2 LEU A  73       0.396   3.719  -2.078  1.00  3.21          C   
+ATOM    586  N   LYS A  74       0.064   4.404   2.921  1.00  4.42          N   
+ATOM    587  CA  LYS A  74      -0.627   4.299   4.203  1.00  4.42          C   
+ATOM    588  C   LYS A  74      -2.140   4.374   4.020  1.00  4.42          C   
+ATOM    589  CB  LYS A  74      -0.159   5.400   5.156  1.00  4.42          C   
+ATOM    590  O   LYS A  74      -2.643   5.256   3.320  1.00  4.42          O   
+ATOM    591  CG  LYS A  74      -0.498   5.139   6.617  1.00  4.42          C   
+ATOM    592  CD  LYS A  74       0.083   6.214   7.526  1.00  4.42          C   
+ATOM    593  CE  LYS A  74      -0.315   5.993   8.979  1.00  4.42          C   
+ATOM    594  NZ  LYS A  74       0.270   7.033   9.878  1.00  4.42          N   
+ATOM    595  N   ALA A  75      -2.781   3.329   4.523  1.00  4.42          N   
+ATOM    596  CA  ALA A  75      -4.241   3.343   4.479  1.00  4.42          C   
+ATOM    597  C   ALA A  75      -4.826   3.741   5.831  1.00  4.42          C   
+ATOM    598  CB  ALA A  75      -4.774   1.977   4.053  1.00  4.42          C   
+ATOM    599  O   ALA A  75      -4.275   3.396   6.879  1.00  4.42          O   
+ATOM    600  N   TYR A  76      -5.770   4.597   5.772  1.00  5.36          N   
+ATOM    601  CA  TYR A  76      -6.435   4.990   7.009  1.00  5.36          C   
+ATOM    602  C   TYR A  76      -7.924   5.215   6.781  1.00  5.36          C   
+ATOM    603  CB  TYR A  76      -5.797   6.259   7.583  1.00  5.36          C   
+ATOM    604  O   TYR A  76      -8.375   5.314   5.637  1.00  5.36          O   
+ATOM    605  CG  TYR A  76      -5.887   7.453   6.665  1.00  5.36          C   
+ATOM    606  CD1 TYR A  76      -6.916   8.382   6.798  1.00  5.36          C   
+ATOM    607  CD2 TYR A  76      -4.946   7.653   5.661  1.00  5.36          C   
+ATOM    608  CE1 TYR A  76      -7.005   9.483   5.952  1.00  5.36          C   
+ATOM    609  CE2 TYR A  76      -5.024   8.750   4.809  1.00  5.36          C   
+ATOM    610  OH  TYR A  76      -6.138  10.746   4.123  1.00  5.36          O   
+ATOM    611  CZ  TYR A  76      -6.055   9.659   4.963  1.00  5.36          C   
+ATOM    612  N   ARG A  77      -8.726   5.218   7.799  1.00  5.36          N   
+ATOM    613  CA  ARG A  77     -10.169   5.419   7.723  1.00  5.36          C   
+ATOM    614  C   ARG A  77     -10.570   6.753   8.344  1.00  5.36          C   
+ATOM    615  CB  ARG A  77     -10.909   4.274   8.418  1.00  5.36          C   
+ATOM    616  O   ARG A  77     -10.028   7.151   9.377  1.00  5.36          O   
+ATOM    617  CG  ARG A  77     -12.424   4.372   8.322  1.00  5.36          C   
+ATOM    618  CD  ARG A  77     -13.109   3.207   9.024  1.00  5.36          C   
+ATOM    619  NE  ARG A  77     -13.016   1.977   8.244  1.00  5.36          N   
+ATOM    620  NH1 ARG A  77     -14.417   0.756   9.616  1.00  5.36          N   
+ATOM    621  NH2 ARG A  77     -13.484  -0.219   7.763  1.00  5.36          N   
+ATOM    622  CZ  ARG A  77     -13.639   0.841   8.542  1.00  5.36          C   
+ATOM    623  N   GLU A  78     -11.384   7.464   7.705  1.00  5.36          N   
+ATOM    624  CA  GLU A  78     -12.045   8.659   8.221  1.00  5.36          C   
+ATOM    625  C   GLU A  78     -13.563   8.519   8.164  1.00  5.36          C   
+ATOM    626  CB  GLU A  78     -11.601   9.899   7.439  1.00  5.36          C   
+ATOM    627  O   GLU A  78     -14.081   7.514   7.673  1.00  5.36          O   
+ATOM    628  CG  GLU A  78     -10.154  10.298   7.690  1.00  5.36          C   
+ATOM    629  CD  GLU A  78      -9.792  11.648   7.092  1.00  5.36          C   
+ATOM    630  OE1 GLU A  78      -8.647  12.113   7.291  1.00  5.36          O   
+ATOM    631  OE2 GLU A  78     -10.661  12.247   6.420  1.00  5.36          O   
+ATOM    632  N   LYS A  79     -14.255   9.510   8.676  1.00  5.36          N   
+ATOM    633  CA  LYS A  79     -15.715   9.478   8.716  1.00  5.36          C   
+ATOM    634  C   LYS A  79     -16.297   9.210   7.332  1.00  5.36          C   
+ATOM    635  CB  LYS A  79     -16.265  10.793   9.271  1.00  5.36          C   
+ATOM    636  O   LYS A  79     -17.266   8.460   7.195  1.00  5.36          O   
+ATOM    637  CG  LYS A  79     -16.312  10.853  10.790  1.00  5.36          C   
+ATOM    638  CD  LYS A  79     -16.955  12.144  11.279  1.00  5.36          C   
+ATOM    639  CE  LYS A  79     -16.920  12.247  12.798  1.00  5.36          C   
+ATOM    640  NZ  LYS A  79     -17.524  13.525  13.281  1.00  5.36          N   
+ATOM    641  N   SER A  80     -15.615   9.685   6.280  1.00  5.36          N   
+ATOM    642  CA  SER A  80     -16.194   9.676   4.940  1.00  5.36          C   
+ATOM    643  C   SER A  80     -15.768   8.435   4.163  1.00  5.36          C   
+ATOM    644  CB  SER A  80     -15.787  10.934   4.171  1.00  5.36          C   
+ATOM    645  O   SER A  80     -16.312   8.148   3.094  1.00  5.36          O   
+ATOM    646  OG  SER A  80     -14.376  11.064   4.131  1.00  5.36          O   
+ATOM    647  N   GLY A  81     -14.790   7.696   4.700  1.00  5.36          N   
+ATOM    648  CA  GLY A  81     -14.368   6.508   3.975  1.00  5.36          C   
+ATOM    649  C   GLY A  81     -12.932   6.112   4.264  1.00  5.36          C   
+ATOM    650  O   GLY A  81     -12.367   6.508   5.285  1.00  5.36          O   
+ATOM    651  N   VAL A  82     -12.402   5.137   3.681  1.00  5.36          N   
+ATOM    652  CA  VAL A  82     -11.030   4.653   3.791  1.00  5.36          C   
+ATOM    653  C   VAL A  82     -10.148   5.364   2.767  1.00  5.36          C   
+ATOM    654  CB  VAL A  82     -10.951   3.123   3.591  1.00  5.36          C   
+ATOM    655  O   VAL A  82     -10.540   5.531   1.610  1.00  5.36          O   
+ATOM    656  CG1 VAL A  82      -9.503   2.642   3.674  1.00  5.36          C   
+ATOM    657  CG2 VAL A  82     -11.816   2.405   4.626  1.00  5.36          C   
+ATOM    658  N   TYR A  83      -9.046   5.835   3.278  1.00  5.36          N   
+ATOM    659  CA  TYR A  83      -8.137   6.587   2.421  1.00  5.36          C   
+ATOM    660  C   TYR A  83      -6.784   5.894   2.319  1.00  5.36          C   
+ATOM    661  CB  TYR A  83      -7.955   8.013   2.949  1.00  5.36          C   
+ATOM    662  O   TYR A  83      -6.401   5.132   3.211  1.00  5.36          O   
+ATOM    663  CG  TYR A  83      -9.240   8.802   3.021  1.00  5.36          C   
+ATOM    664  CD1 TYR A  83     -10.101   8.671   4.108  1.00  5.36          C   
+ATOM    665  CD2 TYR A  83      -9.595   9.680   2.003  1.00  5.36          C   
+ATOM    666  CE1 TYR A  83     -11.287   9.395   4.177  1.00  5.36          C   
+ATOM    667  CE2 TYR A  83     -10.778  10.409   2.062  1.00  5.36          C   
+ATOM    668  OH  TYR A  83     -12.789  10.979   3.215  1.00  5.36          O   
+ATOM    669  CZ  TYR A  83     -11.616  10.260   3.151  1.00  5.36          C   
+ATOM    670  N   VAL A  84      -6.217   5.977   1.159  1.00  4.42          N   
+ATOM    671  CA  VAL A  84      -4.820   5.583   1.013  1.00  4.42          C   
+ATOM    672  C   VAL A  84      -3.961   6.815   0.737  1.00  4.42          C   
+ATOM    673  CB  VAL A  84      -4.638   4.544  -0.116  1.00  4.42          C   
+ATOM    674  O   VAL A  84      -4.300   7.638  -0.117  1.00  4.42          O   
+ATOM    675  CG1 VAL A  84      -3.161   4.207  -0.308  1.00  4.42          C   
+ATOM    676  CG2 VAL A  84      -5.442   3.281   0.188  1.00  4.42          C   
+ATOM    677  N   ARG A  85      -3.015   6.909   1.573  1.00  4.42          N   
+ATOM    678  CA  ARG A  85      -2.052   8.001   1.472  1.00  4.42          C   
+ATOM    679  C   ARG A  85      -0.722   7.508   0.912  1.00  4.42          C   
+ATOM    680  CB  ARG A  85      -1.835   8.655   2.838  1.00  4.42          C   
+ATOM    681  O   ARG A  85      -0.256   6.423   1.268  1.00  4.42          O   
+ATOM    682  CG  ARG A  85      -1.113   9.992   2.773  1.00  4.42          C   
+ATOM    683  CD  ARG A  85      -0.941  10.607   4.154  1.00  4.42          C   
+ATOM    684  NE  ARG A  85      -2.049  11.496   4.491  1.00  4.42          N   
+ATOM    685  NH1 ARG A  85      -1.423  11.780   6.696  1.00  4.42          N   
+ATOM    686  NH2 ARG A  85      -3.293  12.829   5.887  1.00  4.42          N   
+ATOM    687  CZ  ARG A  85      -2.252  12.033   5.691  1.00  4.42          C   
+ATOM    688  N   THR A  86      -0.152   8.200  -0.153  1.00  4.42          N   
+ATOM    689  CA  THR A  86       1.170   7.866  -0.672  1.00  4.42          C   
+ATOM    690  C   THR A  86       2.192   8.924  -0.269  1.00  4.42          C   
+ATOM    691  CB  THR A  86       1.148   7.726  -2.205  1.00  4.42          C   
+ATOM    692  O   THR A  86       1.918  10.123  -0.351  1.00  4.42          O   
+ATOM    693  CG2 THR A  86       0.290   6.542  -2.638  1.00  4.42          C   
+ATOM    694  OG1 THR A  86       0.614   8.925  -2.781  1.00  4.42          O   
+ATOM    695  N   ASN A  87       3.286   8.434   0.354  1.00  5.36          N   
+ATOM    696  CA  ASN A  87       4.370   9.361   0.664  1.00  5.36          C   
+ATOM    697  C   ASN A  87       5.610   9.075  -0.179  1.00  5.36          C   
+ATOM    698  CB  ASN A  87       4.716   9.304   2.153  1.00  5.36          C   
+ATOM    699  O   ASN A  87       6.062   7.932  -0.258  1.00  5.36          O   
+ATOM    700  CG  ASN A  87       3.662   9.959   3.024  1.00  5.36          C   
+ATOM    701  ND2 ASN A  87       3.845   9.882   4.336  1.00  5.36          N   
+ATOM    702  OD1 ASN A  87       2.690  10.529   2.520  1.00  5.36          O   
+ATOM    703  N   LYS A  88       6.095  10.057  -0.960  1.00  5.36          N   
+ATOM    704  CA  LYS A  88       7.392   9.866  -1.603  1.00  5.36          C   
+ATOM    705  C   LYS A  88       8.509   9.764  -0.569  1.00  5.36          C   
+ATOM    706  CB  LYS A  88       7.682  11.009  -2.577  1.00  5.36          C   
+ATOM    707  O   LYS A  88       8.639  10.630   0.299  1.00  5.36          O   
+ATOM    708  CG  LYS A  88       8.904  10.780  -3.454  1.00  5.36          C   
+ATOM    709  CD  LYS A  88       9.096  11.914  -4.452  1.00  5.36          C   
+ATOM    710  CE  LYS A  88      10.325  11.692  -5.323  1.00  5.36          C   
+ATOM    711  NZ  LYS A  88      10.494  12.781  -6.331  1.00  5.36          N   
+ATOM    712  N   LEU A  89       9.164   8.645  -0.576  1.00  5.36          N   
+ATOM    713  CA  LEU A  89      10.225   8.484   0.412  1.00  5.36          C   
+ATOM    714  C   LEU A  89      11.425   9.361   0.069  1.00  5.36          C   
+ATOM    715  CB  LEU A  89      10.658   7.018   0.498  1.00  5.36          C   
+ATOM    716  O   LEU A  89      11.670   9.653  -1.104  1.00  5.36          O   
+ATOM    717  CG  LEU A  89       9.718   6.077   1.253  1.00  5.36          C   
+ATOM    718  CD1 LEU A  89      10.100   4.624   0.990  1.00  5.36          C   
+ATOM    719  CD2 LEU A  89       9.744   6.380   2.747  1.00  5.36          C   
+ATOM    720  N   GLY A  90      12.223   9.812   1.163  1.00  5.36          N   
+ATOM    721  CA  GLY A  90      13.408  10.650   1.084  1.00  5.36          C   
+ATOM    722  C   GLY A  90      13.092  12.133   1.100  1.00  5.36          C   
+ATOM    723  O   GLY A  90      13.993  12.967   0.984  1.00  5.36          O   
+ATOM    724  N   PHE A  91      11.852  12.465   1.066  1.00  6.08          N   
+ATOM    725  CA  PHE A  91      11.399  13.841   1.233  1.00  6.08          C   
+ATOM    726  C   PHE A  91      10.518  13.974   2.470  1.00  6.08          C   
+ATOM    727  CB  PHE A  91      10.634  14.312  -0.008  1.00  6.08          C   
+ATOM    728  O   PHE A  91       9.318  13.699   2.417  1.00  6.08          O   
+ATOM    729  CG  PHE A  91      11.519  14.611  -1.188  1.00  6.08          C   
+ATOM    730  CD1 PHE A  91      11.797  13.630  -2.132  1.00  6.08          C   
+ATOM    731  CD2 PHE A  91      12.073  15.874  -1.353  1.00  6.08          C   
+ATOM    732  CE1 PHE A  91      12.615  13.904  -3.226  1.00  6.08          C   
+ATOM    733  CE2 PHE A  91      12.891  16.155  -2.443  1.00  6.08          C   
+ATOM    734  CZ  PHE A  91      13.162  15.168  -3.378  1.00  6.08          C   
+ATOM    735  N   GLU A  92      11.137  13.459   3.617  1.00  6.08          N   
+ATOM    736  CA  GLU A  92      10.535  13.509   4.945  1.00  6.08          C   
+ATOM    737  C   GLU A  92      10.313  14.950   5.397  1.00  6.08          C   
+ATOM    738  CB  GLU A  92      11.409  12.768   5.960  1.00  6.08          C   
+ATOM    739  O   GLU A  92      11.270  15.664   5.704  1.00  6.08          O   
+ATOM    740  CG  GLU A  92      10.998  11.320   6.186  1.00  6.08          C   
+ATOM    741  CD  GLU A  92      11.819  10.623   7.259  1.00  6.08          C   
+ATOM    742  OE1 GLU A  92      11.506   9.461   7.604  1.00  6.08          O   
+ATOM    743  OE2 GLU A  92      12.783  11.245   7.759  1.00  6.08          O   
+ATOM    744  N   ASP A  93       9.620  15.891   4.677  1.00  6.08          N   
+ATOM    745  CA  ASP A  93       9.157  16.934   5.587  1.00  6.08          C   
+ATOM    746  C   ASP A  93       7.745  16.640   6.087  1.00  6.08          C   
+ATOM    747  CB  ASP A  93       9.199  18.302   4.902  1.00  6.08          C   
+ATOM    748  O   ASP A  93       6.797  16.602   5.299  1.00  6.08          O   
+ATOM    749  CG  ASP A  93       8.970  19.454   5.864  1.00  6.08          C   
+ATOM    750  OD1 ASP A  93       9.176  20.624   5.475  1.00  6.08          O   
+ATOM    751  OD2 ASP A  93       8.583  19.190   7.023  1.00  6.08          O   
+ATOM    752  N   PRO A  94       7.665  15.732   7.134  1.00  6.08          N   
+ATOM    753  CA  PRO A  94       6.298  15.546   7.627  1.00  6.08          C   
+ATOM    754  C   PRO A  94       5.438  16.798   7.468  1.00  6.08          C   
+ATOM    755  CB  PRO A  94       6.500  15.207   9.106  1.00  6.08          C   
+ATOM    756  O   PRO A  94       4.211  16.701   7.386  1.00  6.08          O   
+ATOM    757  CG  PRO A  94       7.963  15.397   9.346  1.00  6.08          C   
+ATOM    758  CD  PRO A  94       8.633  15.652   8.026  1.00  6.08          C   
+ATOM    759  N   LYS A  95       6.057  18.015   7.264  1.00  6.08          N   
+ATOM    760  CA  LYS A  95       5.244  19.214   7.077  1.00  6.08          C   
+ATOM    761  C   LYS A  95       5.046  19.517   5.595  1.00  6.08          C   
+ATOM    762  CB  LYS A  95       5.887  20.413   7.776  1.00  6.08          C   
+ATOM    763  O   LYS A  95       4.278  20.413   5.236  1.00  6.08          O   
+ATOM    764  CG  LYS A  95       5.879  20.321   9.295  1.00  6.08          C   
+ATOM    765  CD  LYS A  95       6.403  21.600   9.935  1.00  6.08          C   
+ATOM    766  CE  LYS A  95       6.462  21.483  11.452  1.00  6.08          C   
+ATOM    767  NZ  LYS A  95       6.972  22.736  12.085  1.00  6.08          N   
+ATOM    768  N   SER A  96       5.718  18.813   4.741  1.00  6.08          N   
+ATOM    769  CA  SER A  96       5.637  19.195   3.335  1.00  6.08          C   
+ATOM    770  C   SER A  96       4.505  18.459   2.626  1.00  6.08          C   
+ATOM    771  CB  SER A  96       6.963  18.912   2.626  1.00  6.08          C   
+ATOM    772  O   SER A  96       4.417  17.231   2.696  1.00  6.08          O   
+ATOM    773  OG  SER A  96       6.791  17.942   1.607  1.00  6.08          O   
+ATOM    774  N   PHE A  97       3.312  18.985   2.701  1.00  6.08          N   
+ATOM    775  CA  PHE A  97       2.069  18.645   2.019  1.00  6.08          C   
+ATOM    776  C   PHE A  97       2.310  18.435   0.529  1.00  6.08          C   
+ATOM    777  CB  PHE A  97       1.020  19.741   2.232  1.00  6.08          C   
+ATOM    778  O   PHE A  97       1.445  17.913  -0.178  1.00  6.08          O   
+ATOM    779  CG  PHE A  97       0.311  19.653   3.556  1.00  6.08          C   
+ATOM    780  CD1 PHE A  97       0.741  20.404   4.643  1.00  6.08          C   
+ATOM    781  CD2 PHE A  97      -0.787  18.817   3.714  1.00  6.08          C   
+ATOM    782  CE1 PHE A  97       0.086  20.325   5.869  1.00  6.08          C   
+ATOM    783  CE2 PHE A  97      -1.447  18.732   4.937  1.00  6.08          C   
+ATOM    784  CZ  PHE A  97      -1.008  19.486   6.014  1.00  6.08          C   
+ATOM    785  N   LEU A  98       3.513  18.640   0.039  1.00  6.08          N   
+ATOM    786  CA  LEU A  98       3.587  18.842  -1.404  1.00  6.08          C   
+ATOM    787  C   LEU A  98       3.826  17.520  -2.126  1.00  6.08          C   
+ATOM    788  CB  LEU A  98       4.699  19.835  -1.751  1.00  6.08          C   
+ATOM    789  O   LEU A  98       3.478  17.377  -3.300  1.00  6.08          O   
+ATOM    790  CG  LEU A  98       4.372  21.315  -1.552  1.00  6.08          C   
+ATOM    791  CD1 LEU A  98       5.651  22.145  -1.553  1.00  6.08          C   
+ATOM    792  CD2 LEU A  98       3.413  21.801  -2.634  1.00  6.08          C   
+ATOM    793  N   SER A  99       3.933  16.395  -1.418  1.00  6.08          N   
+ATOM    794  CA  SER A  99       3.847  15.299  -2.377  1.00  6.08          C   
+ATOM    795  C   SER A  99       2.856  14.236  -1.915  1.00  6.08          C   
+ATOM    796  CB  SER A  99       5.222  14.666  -2.593  1.00  6.08          C   
+ATOM    797  O   SER A  99       3.126  13.039  -2.024  1.00  6.08          O   
+ATOM    798  OG  SER A  99       6.045  14.848  -1.453  1.00  6.08          O   
+ATOM    799  N   ILE A 100       1.863  14.672  -1.135  1.00  6.08          N   
+ATOM    800  CA  ILE A 100       0.897  13.774  -0.510  1.00  6.08          C   
+ATOM    801  C   ILE A 100      -0.327  13.626  -1.411  1.00  6.08          C   
+ATOM    802  CB  ILE A 100       0.475  14.281   0.887  1.00  6.08          C   
+ATOM    803  O   ILE A 100      -0.866  14.619  -1.905  1.00  6.08          O   
+ATOM    804  CG1 ILE A 100       1.693  14.364   1.815  1.00  6.08          C   
+ATOM    805  CG2 ILE A 100      -0.608  13.379   1.485  1.00  6.08          C   
+ATOM    806  CD1 ILE A 100       1.410  15.041   3.149  1.00  6.08          C   
+ATOM    807  N   LYS A 101      -0.627  12.452  -2.003  1.00  6.08          N   
+ATOM    808  CA  LYS A 101      -1.914  12.267  -2.668  1.00  6.08          C   
+ATOM    809  C   LYS A 101      -2.834  11.369  -1.846  1.00  6.08          C   
+ATOM    810  CB  LYS A 101      -1.717  11.677  -4.065  1.00  6.08          C   
+ATOM    811  O   LYS A 101      -2.372  10.433  -1.190  1.00  6.08          O   
+ATOM    812  CG  LYS A 101      -1.039  12.621  -5.046  1.00  6.08          C   
+ATOM    813  CD  LYS A 101      -1.055  12.062  -6.463  1.00  6.08          C   
+ATOM    814  CE  LYS A 101      -0.350  12.992  -7.441  1.00  6.08          C   
+ATOM    815  NZ  LYS A 101      -0.430  12.486  -8.844  1.00  6.08          N   
+ATOM    816  N   GLU A 102      -3.972  11.868  -1.441  1.00  6.08          N   
+ATOM    817  CA  GLU A 102      -5.024  11.157  -0.721  1.00  6.08          C   
+ATOM    818  C   GLU A 102      -6.074  10.605  -1.681  1.00  6.08          C   
+ATOM    819  CB  GLU A 102      -5.686  12.076   0.310  1.00  6.08          C   
+ATOM    820  O   GLU A 102      -6.525  11.308  -2.587  1.00  6.08          O   
+ATOM    821  CG  GLU A 102      -6.179  11.350   1.553  1.00  6.08          C   
+ATOM    822  CD  GLU A 102      -6.742  12.286   2.611  1.00  6.08          C   
+ATOM    823  OE1 GLU A 102      -7.929  12.141   2.980  1.00  6.08          O   
+ATOM    824  OE2 GLU A 102      -5.989  13.172   3.073  1.00  6.08          O   
+ATOM    825  N   TYR A 103      -6.415   9.341  -1.509  1.00  5.36          N   
+ATOM    826  CA  TYR A 103      -7.466   8.743  -2.325  1.00  5.36          C   
+ATOM    827  C   TYR A 103      -8.614   8.244  -1.456  1.00  5.36          C   
+ATOM    828  CB  TYR A 103      -6.906   7.589  -3.163  1.00  5.36          C   
+ATOM    829  O   TYR A 103      -8.406   7.443  -0.541  1.00  5.36          O   
+ATOM    830  CG  TYR A 103      -5.758   7.990  -4.057  1.00  5.36          C   
+ATOM    831  CD1 TYR A 103      -4.440   7.899  -3.614  1.00  5.36          C   
+ATOM    832  CD2 TYR A 103      -5.988   8.459  -5.345  1.00  5.36          C   
+ATOM    833  CE1 TYR A 103      -3.379   8.269  -4.434  1.00  5.36          C   
+ATOM    834  CE2 TYR A 103      -4.935   8.832  -6.174  1.00  5.36          C   
+ATOM    835  OH  TYR A 103      -2.589   9.101  -6.526  1.00  5.36          O   
+ATOM    836  CZ  TYR A 103      -3.636   8.733  -5.710  1.00  5.36          C   
+ATOM    837  N   LYS A 104      -9.836   8.844  -1.571  1.00  6.08          N   
+ATOM    838  CA  LYS A 104     -11.038   8.471  -0.832  1.00  6.08          C   
+ATOM    839  C   LYS A 104     -11.649   7.188  -1.387  1.00  6.08          C   
+ATOM    840  CB  LYS A 104     -12.066   9.602  -0.872  1.00  6.08          C   
+ATOM    841  O   LYS A 104     -11.782   7.033  -2.603  1.00  6.08          O   
+ATOM    842  CG  LYS A 104     -13.244   9.402   0.070  1.00  6.08          C   
+ATOM    843  CD  LYS A 104     -14.209  10.579   0.017  1.00  6.08          C   
+ATOM    844  CE  LYS A 104     -15.411  10.360   0.925  1.00  6.08          C   
+ATOM    845  NZ  LYS A 104     -16.346  11.524   0.898  1.00  6.08          N   
+ATOM    846  N   PHE A 105     -11.952   6.243  -0.555  1.00  6.08          N   
+ATOM    847  CA  PHE A 105     -12.601   4.981  -0.891  1.00  6.08          C   
+ATOM    848  C   PHE A 105     -14.029   4.948  -0.359  1.00  6.08          C   
+ATOM    849  CB  PHE A 105     -11.804   3.799  -0.330  1.00  6.08          C   
+ATOM    850  O   PHE A 105     -14.252   5.098   0.844  1.00  6.08          O   
+ATOM    851  CG  PHE A 105     -11.481   2.744  -1.354  1.00  6.08          C   
+ATOM    852  CD1 PHE A 105     -10.418   2.913  -2.234  1.00  6.08          C   
+ATOM    853  CD2 PHE A 105     -12.239   1.584  -1.436  1.00  6.08          C   
+ATOM    854  CE1 PHE A 105     -10.116   1.938  -3.182  1.00  6.08          C   
+ATOM    855  CE2 PHE A 105     -11.944   0.606  -2.382  1.00  6.08          C   
+ATOM    856  CZ  PHE A 105     -10.883   0.785  -3.254  1.00  6.08          C   
+ATOM    857  N   GLY A 106     -15.105   4.749  -1.141  1.00  6.08          N   
+ATOM    858  CA  GLY A 106     -16.469   4.462  -0.727  1.00  6.08          C   
+ATOM    859  C   GLY A 106     -17.097   5.584   0.078  1.00  6.08          C   
+ATOM    860  O   GLY A 106     -16.419   6.547   0.445  1.00  6.08          O   
+ATOM    861  N   THR A 107     -18.460   5.770  -0.034  1.00  6.08          N   
+ATOM    862  CA  THR A 107     -19.388   6.728   0.555  1.00  6.08          C   
+ATOM    863  C   THR A 107     -20.150   6.098   1.717  1.00  6.08          C   
+ATOM    864  CB  THR A 107     -20.386   7.256  -0.492  1.00  6.08          C   
+ATOM    865  O   THR A 107     -21.036   5.267   1.507  1.00  6.08          O   
+ATOM    866  CG2 THR A 107     -19.699   8.182  -1.490  1.00  6.08          C   
+ATOM    867  OG1 THR A 107     -20.957   6.148  -1.200  1.00  6.08          O   
+ATOM    868  N   ARG A 108     -19.518   5.476   2.709  1.00  6.08          N   
+ATOM    869  CA  ARG A 108     -20.503   5.366   3.780  1.00  6.08          C   
+ATOM    870  C   ARG A 108     -20.263   6.422   4.855  1.00  6.08          C   
+ATOM    871  CB  ARG A 108     -20.469   3.968   4.402  1.00  6.08          C   
+ATOM    872  O   ARG A 108     -19.123   6.646   5.268  1.00  6.08          O   
+ATOM    873  CG  ARG A 108     -21.303   2.941   3.653  1.00  6.08          C   
+ATOM    874  CD  ARG A 108     -21.351   1.609   4.389  1.00  6.08          C   
+ATOM    875  NE  ARG A 108     -22.338   0.706   3.804  1.00  6.08          N   
+ATOM    876  NH1 ARG A 108     -22.022  -0.977   5.356  1.00  6.08          N   
+ATOM    877  NH2 ARG A 108     -23.549  -1.241   3.667  1.00  6.08          N   
+ATOM    878  CZ  ARG A 108     -22.634  -0.502   4.277  1.00  6.08          C   
+ATOM    879  N   THR A 109     -21.000   7.550   4.650  1.00  6.08          N   
+ATOM    880  CA  THR A 109     -21.263   8.726   5.472  1.00  6.08          C   
+ATOM    881  C   THR A 109     -21.852   8.323   6.821  1.00  6.08          C   
+ATOM    882  CB  THR A 109     -22.219   9.702   4.762  1.00  6.08          C   
+ATOM    883  O   THR A 109     -22.761   7.492   6.883  1.00  6.08          O   
+ATOM    884  CG2 THR A 109     -21.477  10.545   3.730  1.00  6.08          C   
+ATOM    885  OG1 THR A 109     -23.249   8.956   4.102  1.00  6.08          O   
+ATOM    886  N   GLY A 110     -21.151   8.030   7.805  1.00  6.08          N   
+ATOM    887  CA  GLY A 110     -21.715   8.302   9.117  1.00  6.08          C   
+ATOM    888  C   GLY A 110     -20.888   7.731  10.253  1.00  6.08          C   
+ATOM    889  O   GLY A 110     -20.720   6.514  10.354  1.00  6.08          O   
+ATOM    890  N   GLY A 111     -20.142   8.505  10.862  1.00  6.08          N   
+ATOM    891  CA  GLY A 111     -19.936   8.533  12.301  1.00  6.08          C   
+ATOM    892  C   GLY A 111     -18.518   8.904  12.693  1.00  6.08          C   
+ATOM    893  O   GLY A 111     -17.638   9.007  11.836  1.00  6.08          O   
+ATOM    894  N   ASN A 112     -18.313   9.718  13.747  1.00  6.08          N   
+ATOM    895  CA  ASN A 112     -17.174  10.179  14.534  1.00  6.08          C   
+ATOM    896  C   ASN A 112     -16.127   9.082  14.702  1.00  6.08          C   
+ATOM    897  CB  ASN A 112     -17.637  10.685  15.902  1.00  6.08          C   
+ATOM    898  O   ASN A 112     -16.444   7.978  15.149  1.00  6.08          O   
+ATOM    899  CG  ASN A 112     -18.364  12.013  15.817  1.00  6.08          C   
+ATOM    900  ND2 ASN A 112     -19.255  12.262  16.770  1.00  6.08          N   
+ATOM    901  OD1 ASN A 112     -18.128  12.807  14.904  1.00  6.08          O   
+ATOM    902  N   PHE A 113     -14.987   8.972  14.050  1.00  6.08          N   
+ATOM    903  CA  PHE A 113     -14.107   7.891  14.478  1.00  6.08          C   
+ATOM    904  C   PHE A 113     -12.665   8.373  14.576  1.00  6.08          C   
+ATOM    905  CB  PHE A 113     -14.201   6.706  13.512  1.00  6.08          C   
+ATOM    906  O   PHE A 113     -12.245   9.251  13.819  1.00  6.08          O   
+ATOM    907  CG  PHE A 113     -15.131   5.617  13.975  1.00  6.08          C   
+ATOM    908  CD1 PHE A 113     -16.472   5.629  13.613  1.00  6.08          C   
+ATOM    909  CD2 PHE A 113     -14.664   4.581  14.774  1.00  6.08          C   
+ATOM    910  CE1 PHE A 113     -17.336   4.623  14.040  1.00  6.08          C   
+ATOM    911  CE2 PHE A 113     -15.520   3.572  15.204  1.00  6.08          C   
+ATOM    912  CZ  PHE A 113     -16.856   3.595  14.837  1.00  6.08          C   
+ATOM    913  N   THR A 114     -11.825   7.651  15.237  1.00  6.08          N   
+ATOM    914  CA  THR A 114     -10.413   7.467  15.554  1.00  6.08          C   
+ATOM    915  C   THR A 114     -10.065   5.983  15.631  1.00  6.08          C   
+ATOM    916  CB  THR A 114     -10.044   8.154  16.882  1.00  6.08          C   
+ATOM    917  O   THR A 114     -10.307   5.336  16.652  1.00  6.08          O   
+ATOM    918  CG2 THR A 114     -10.124   9.672  16.757  1.00  6.08          C   
+ATOM    919  OG1 THR A 114     -10.951   7.722  17.904  1.00  6.08          O   
+ATOM    920  N   GLY A 115     -10.385   5.096  14.476  1.00  6.08          N   
+ATOM    921  CA  GLY A 115      -9.894   3.756  14.757  1.00  6.08          C   
+ATOM    922  C   GLY A 115      -9.108   3.156  13.607  1.00  6.08          C   
+ATOM    923  O   GLY A 115      -8.864   3.823  12.600  1.00  6.08          O   
+ATOM    924  N   GLU A 116      -8.292   2.078  13.803  1.00  6.08          N   
+ATOM    925  CA  GLU A 116      -7.455   1.166  13.029  1.00  6.08          C   
+ATOM    926  C   GLU A 116      -8.271   0.435  11.966  1.00  6.08          C   
+ATOM    927  CB  GLU A 116      -6.766   0.156  13.950  1.00  6.08          C   
+ATOM    928  O   GLU A 116      -9.471   0.214  12.141  1.00  6.08          O   
+ATOM    929  CG  GLU A 116      -5.620   0.745  14.760  1.00  6.08          C   
+ATOM    930  CD  GLU A 116      -4.833  -0.301  15.533  1.00  6.08          C   
+ATOM    931  OE1 GLU A 116      -3.793   0.046  16.138  1.00  6.08          O   
+ATOM    932  OE2 GLU A 116      -5.258  -1.478  15.533  1.00  6.08          O   
+ATOM    933  N   LEU A 117      -7.867   0.276  10.616  1.00  5.36          N   
+ATOM    934  CA  LEU A 117      -8.515  -0.475   9.546  1.00  5.36          C   
+ATOM    935  C   LEU A 117      -8.722  -1.930   9.952  1.00  5.36          C   
+ATOM    936  CB  LEU A 117      -7.684  -0.404   8.263  1.00  5.36          C   
+ATOM    937  O   LEU A 117      -7.933  -2.483  10.723  1.00  5.36          O   
+ATOM    938  CG  LEU A 117      -7.563   0.973   7.608  1.00  5.36          C   
+ATOM    939  CD1 LEU A 117      -6.504   0.947   6.511  1.00  5.36          C   
+ATOM    940  CD2 LEU A 117      -8.910   1.418   7.048  1.00  5.36          C   
+ATOM    941  N   THR A 118      -9.851  -2.455   9.647  1.00  5.36          N   
+ATOM    942  CA  THR A 118     -10.035  -3.895   9.790  1.00  5.36          C   
+ATOM    943  C   THR A 118      -9.157  -4.654   8.798  1.00  5.36          C   
+ATOM    944  CB  THR A 118     -11.508  -4.294   9.584  1.00  5.36          C   
+ATOM    945  O   THR A 118      -8.605  -4.060   7.869  1.00  5.36          O   
+ATOM    946  CG2 THR A 118     -12.428  -3.487  10.493  1.00  5.36          C   
+ATOM    947  OG1 THR A 118     -11.875  -4.057   8.219  1.00  5.36          O   
+ATOM    948  N   LYS A 119      -8.889  -5.923   9.112  1.00  6.08          N   
+ATOM    949  CA  LYS A 119      -8.123  -6.769   8.201  1.00  6.08          C   
+ATOM    950  C   LYS A 119      -8.726  -6.753   6.799  1.00  6.08          C   
+ATOM    951  CB  LYS A 119      -8.057  -8.204   8.727  1.00  6.08          C   
+ATOM    952  O   LYS A 119      -8.000  -6.675   5.806  1.00  6.08          O   
+ATOM    953  CG  LYS A 119      -7.022  -9.073   8.027  1.00  6.08          C   
+ATOM    954  CD  LYS A 119      -6.951 -10.463   8.644  1.00  6.08          C   
+ATOM    955  CE  LYS A 119      -6.004 -11.371   7.872  1.00  6.08          C   
+ATOM    956  NZ  LYS A 119      -5.944 -12.741   8.463  1.00  6.08          N   
+ATOM    957  N   GLN A 120     -10.033  -6.874   6.687  1.00  6.08          N   
+ATOM    958  CA  GLN A 120     -10.739  -6.867   5.410  1.00  6.08          C   
+ATOM    959  C   GLN A 120     -10.510  -5.558   4.661  1.00  6.08          C   
+ATOM    960  CB  GLN A 120     -12.236  -7.096   5.623  1.00  6.08          C   
+ATOM    961  O   GLN A 120     -10.287  -5.560   3.449  1.00  6.08          O   
+ATOM    962  CG  GLN A 120     -12.965  -7.594   4.383  1.00  6.08          C   
+ATOM    963  CD  GLN A 120     -14.269  -8.298   4.711  1.00  6.08          C   
+ATOM    964  NE2 GLN A 120     -14.806  -9.032   3.742  1.00  6.08          N   
+ATOM    965  OE1 GLN A 120     -14.788  -8.184   5.826  1.00  6.08          O   
+ATOM    966  N   GLU A 121     -10.563  -4.457   5.339  1.00  5.36          N   
+ATOM    967  CA  GLU A 121     -10.315  -3.150   4.738  1.00  5.36          C   
+ATOM    968  C   GLU A 121      -8.891  -3.052   4.198  1.00  5.36          C   
+ATOM    969  CB  GLU A 121     -10.571  -2.034   5.753  1.00  5.36          C   
+ATOM    970  O   GLU A 121      -8.667  -2.500   3.119  1.00  5.36          O   
+ATOM    971  CG  GLU A 121     -12.041  -1.836   6.092  1.00  5.36          C   
+ATOM    972  CD  GLU A 121     -12.266  -0.891   7.262  1.00  5.36          C   
+ATOM    973  OE1 GLU A 121     -13.256  -0.126   7.243  1.00  5.36          O   
+ATOM    974  OE2 GLU A 121     -11.443  -0.916   8.205  1.00  5.36          O   
+ATOM    975  N   LEU A 122      -7.942  -3.571   4.960  1.00  5.36          N   
+ATOM    976  CA  LEU A 122      -6.554  -3.544   4.512  1.00  5.36          C   
+ATOM    977  C   LEU A 122      -6.385  -4.331   3.217  1.00  5.36          C   
+ATOM    978  CB  LEU A 122      -5.632  -4.115   5.593  1.00  5.36          C   
+ATOM    979  O   LEU A 122      -5.705  -3.876   2.294  1.00  5.36          O   
+ATOM    980  CG  LEU A 122      -5.295  -3.183   6.758  1.00  5.36          C   
+ATOM    981  CD1 LEU A 122      -4.667  -3.971   7.903  1.00  5.36          C   
+ATOM    982  CD2 LEU A 122      -4.365  -2.066   6.298  1.00  5.36          C   
+ATOM    983  N   VAL A 123      -6.991  -5.567   3.232  1.00  5.36          N   
+ATOM    984  CA  VAL A 123      -6.926  -6.409   2.042  1.00  5.36          C   
+ATOM    985  C   VAL A 123      -7.518  -5.664   0.848  1.00  5.36          C   
+ATOM    986  CB  VAL A 123      -7.667  -7.749   2.255  1.00  5.36          C   
+ATOM    987  O   VAL A 123      -6.921  -5.633  -0.230  1.00  5.36          O   
+ATOM    988  CG1 VAL A 123      -7.796  -8.509   0.936  1.00  5.36          C   
+ATOM    989  CG2 VAL A 123      -6.942  -8.599   3.296  1.00  5.36          C   
+ATOM    990  N   TYR A 124      -8.671  -5.070   1.043  1.00  5.36          N   
+ATOM    991  CA  TYR A 124      -9.359  -4.338  -0.015  1.00  5.36          C   
+ATOM    992  C   TYR A 124      -8.521  -3.160  -0.496  1.00  5.36          C   
+ATOM    993  CB  TYR A 124     -10.724  -3.844   0.473  1.00  5.36          C   
+ATOM    994  O   TYR A 124      -8.387  -2.937  -1.702  1.00  5.36          O   
+ATOM    995  CG  TYR A 124     -11.884  -4.667  -0.033  1.00  5.36          C   
+ATOM    996  CD1 TYR A 124     -12.554  -5.552   0.808  1.00  5.36          C   
+ATOM    997  CD2 TYR A 124     -12.312  -4.561  -1.352  1.00  5.36          C   
+ATOM    998  CE1 TYR A 124     -13.622  -6.314   0.346  1.00  5.36          C   
+ATOM    999  CE2 TYR A 124     -13.379  -5.318  -1.825  1.00  5.36          C   
+ATOM   1000  OH  TYR A 124     -15.084  -6.942  -1.432  1.00  5.36          O   
+ATOM   1001  CZ  TYR A 124     -14.027  -6.190  -0.969  1.00  5.36          C   
+ATOM   1002  N   THR A 125      -8.064  -2.317   0.476  1.00  5.36          N   
+ATOM   1003  CA  THR A 125      -7.230  -1.175   0.117  1.00  5.36          C   
+ATOM   1004  C   THR A 125      -6.008  -1.626  -0.679  1.00  5.36          C   
+ATOM   1005  CB  THR A 125      -6.774  -0.402   1.368  1.00  5.36          C   
+ATOM   1006  O   THR A 125      -5.643  -0.999  -1.675  1.00  5.36          O   
+ATOM   1007  CG2 THR A 125      -7.392   0.992   1.408  1.00  5.36          C   
+ATOM   1008  OG1 THR A 125      -7.173  -1.123   2.540  1.00  5.36          O   
+ATOM   1009  N   ASN A 126      -5.437  -2.705  -0.271  1.00  5.36          N   
+ATOM   1010  CA  ASN A 126      -4.265  -3.214  -0.977  1.00  5.36          C   
+ATOM   1011  C   ASN A 126      -4.614  -3.656  -2.395  1.00  5.36          C   
+ATOM   1012  CB  ASN A 126      -3.631  -4.370  -0.201  1.00  5.36          C   
+ATOM   1013  O   ASN A 126      -3.866  -3.384  -3.336  1.00  5.36          O   
+ATOM   1014  CG  ASN A 126      -2.693  -3.896   0.891  1.00  5.36          C   
+ATOM   1015  ND2 ASN A 126      -2.429  -4.760   1.864  1.00  5.36          N   
+ATOM   1016  OD1 ASN A 126      -2.209  -2.761   0.861  1.00  5.36          O   
+ATOM   1017  N   GLN A 127      -5.691  -4.483  -2.497  1.00  5.36          N   
+ATOM   1018  CA  GLN A 127      -6.138  -4.897  -3.823  1.00  5.36          C   
+ATOM   1019  C   GLN A 127      -6.385  -3.689  -4.722  1.00  5.36          C   
+ATOM   1020  CB  GLN A 127      -7.407  -5.744  -3.721  1.00  5.36          C   
+ATOM   1021  O   GLN A 127      -5.973  -3.679  -5.884  1.00  5.36          O   
+ATOM   1022  CG  GLN A 127      -7.729  -6.525  -4.989  1.00  5.36          C   
+ATOM   1023  CD  GLN A 127      -8.927  -7.440  -4.826  1.00  5.36          C   
+ATOM   1024  NE2 GLN A 127      -9.350  -8.064  -5.921  1.00  5.36          N   
+ATOM   1025  OE1 GLN A 127      -9.468  -7.587  -3.726  1.00  5.36          O   
+ATOM   1026  N   TRP A 128      -7.149  -2.688  -4.151  1.00  5.36          N   
+ATOM   1027  CA  TRP A 128      -7.418  -1.471  -4.911  1.00  5.36          C   
+ATOM   1028  C   TRP A 128      -6.119  -0.818  -5.371  1.00  5.36          C   
+ATOM   1029  CB  TRP A 128      -8.232  -0.482  -4.072  1.00  5.36          C   
+ATOM   1030  O   TRP A 128      -5.992  -0.427  -6.534  1.00  5.36          O   
+ATOM   1031  CG  TRP A 128      -8.637   0.757  -4.813  1.00  5.36          C   
+ATOM   1032  CD1 TRP A 128      -9.759   0.931  -5.576  1.00  5.36          C   
+ATOM   1033  CD2 TRP A 128      -7.919   1.993  -4.866  1.00  5.36          C   
+ATOM   1034  CE2 TRP A 128      -8.665   2.875  -5.680  1.00  5.36          C   
+ATOM   1035  CE3 TRP A 128      -6.717   2.442  -4.304  1.00  5.36          C   
+ATOM   1036  NE1 TRP A 128      -9.781   2.203  -6.099  1.00  5.36          N   
+ATOM   1037  CH2 TRP A 128      -7.067   4.595  -5.381  1.00  5.36          C   
+ATOM   1038  CZ2 TRP A 128      -8.247   4.181  -5.944  1.00  5.36          C   
+ATOM   1039  CZ3 TRP A 128      -6.302   3.742  -4.568  1.00  5.36          C   
+ATOM   1040  N   VAL A 129      -5.185  -0.613  -4.368  1.00  4.42          N   
+ATOM   1041  CA  VAL A 129      -3.899  -0.000  -4.687  1.00  4.42          C   
+ATOM   1042  C   VAL A 129      -3.213  -0.789  -5.800  1.00  4.42          C   
+ATOM   1043  CB  VAL A 129      -2.983   0.077  -3.446  1.00  4.42          C   
+ATOM   1044  O   VAL A 129      -2.691  -0.205  -6.753  1.00  4.42          O   
+ATOM   1045  CG1 VAL A 129      -1.562   0.471  -3.846  1.00  4.42          C   
+ATOM   1046  CG2 VAL A 129      -3.548   1.065  -2.427  1.00  4.42          C   
+ATOM   1047  N   ASN A 130      -3.323  -2.084  -5.765  1.00  5.36          N   
+ATOM   1048  CA  ASN A 130      -2.699  -2.948  -6.762  1.00  5.36          C   
+ATOM   1049  C   ASN A 130      -3.320  -2.751  -8.142  1.00  5.36          C   
+ATOM   1050  CB  ASN A 130      -2.799  -4.415  -6.339  1.00  5.36          C   
+ATOM   1051  O   ASN A 130      -2.613  -2.751  -9.151  1.00  5.36          O   
+ATOM   1052  CG  ASN A 130      -1.767  -4.793  -5.294  1.00  5.36          C   
+ATOM   1053  ND2 ASN A 130      -2.027  -5.874  -4.568  1.00  5.36          N   
+ATOM   1054  OD1 ASN A 130      -0.746  -4.118  -5.140  1.00  5.36          O   
+ATOM   1055  N   GLU A 131      -4.600  -2.603  -8.153  1.00  5.36          N   
+ATOM   1056  CA  GLU A 131      -5.337  -2.535  -9.412  1.00  5.36          C   
+ATOM   1057  C   GLU A 131      -5.256  -1.140 -10.024  1.00  5.36          C   
+ATOM   1058  CB  GLU A 131      -6.800  -2.932  -9.200  1.00  5.36          C   
+ATOM   1059  O   GLU A 131      -5.324  -0.988 -11.246  1.00  5.36          O   
+ATOM   1060  CG  GLU A 131      -7.000  -4.413  -8.911  1.00  5.36          C   
+ATOM   1061  CD  GLU A 131      -8.445  -4.776  -8.611  1.00  5.36          C   
+ATOM   1062  OE1 GLU A 131      -8.733  -5.970  -8.365  1.00  5.36          O   
+ATOM   1063  OE2 GLU A 131      -9.297  -3.860  -8.623  1.00  5.36          O   
+ATOM   1064  N   ASN A 132      -5.147  -0.162  -9.186  1.00  5.36          N   
+ATOM   1065  CA  ASN A 132      -5.357   1.190  -9.693  1.00  5.36          C   
+ATOM   1066  C   ASN A 132      -4.037   1.936  -9.863  1.00  5.36          C   
+ATOM   1067  CB  ASN A 132      -6.292   1.971  -8.767  1.00  5.36          C   
+ATOM   1068  O   ASN A 132      -3.931   2.838 -10.696  1.00  5.36          O   
+ATOM   1069  CG  ASN A 132      -7.729   1.494  -8.851  1.00  5.36          C   
+ATOM   1070  ND2 ASN A 132      -8.165   0.745  -7.845  1.00  5.36          N   
+ATOM   1071  OD1 ASN A 132      -8.441   1.795  -9.813  1.00  5.36          O   
+ATOM   1072  N   ILE A 133      -3.015   1.608  -8.992  1.00  5.36          N   
+ATOM   1073  CA  ILE A 133      -1.781   2.384  -9.062  1.00  5.36          C   
+ATOM   1074  C   ILE A 133      -0.907   1.861 -10.200  1.00  5.36          C   
+ATOM   1075  CB  ILE A 133      -1.007   2.336  -7.726  1.00  5.36          C   
+ATOM   1076  O   ILE A 133      -0.112   2.609 -10.773  1.00  5.36          O   
+ATOM   1077  CG1 ILE A 133      -1.777   3.089  -6.635  1.00  5.36          C   
+ATOM   1078  CG2 ILE A 133       0.402   2.911  -7.897  1.00  5.36          C   
+ATOM   1079  CD1 ILE A 133      -1.113   3.045  -5.266  1.00  5.36          C   
+ATOM   1080  N   THR A 134      -1.214   0.937 -10.975  1.00  6.08          N   
+ATOM   1081  CA  THR A 134      -0.412   0.479 -12.104  1.00  6.08          C   
+ATOM   1082  C   THR A 134      -0.466   1.485 -13.250  1.00  6.08          C   
+ATOM   1083  CB  THR A 134      -0.887  -0.898 -12.605  1.00  6.08          C   
+ATOM   1084  O   THR A 134       0.513   1.656 -13.980  1.00  6.08          O   
+ATOM   1085  CG2 THR A 134       0.024  -2.012 -12.097  1.00  6.08          C   
+ATOM   1086  OG1 THR A 134      -2.220  -1.137 -12.137  1.00  6.08          O   
+ATOM   1087  N   LEU A 135      -1.656   2.194 -13.502  1.00  6.08          N   
+ATOM   1088  CA  LEU A 135      -2.187   2.386 -14.847  1.00  6.08          C   
+ATOM   1089  C   LEU A 135      -2.051   3.841 -15.283  1.00  6.08          C   
+ATOM   1090  CB  LEU A 135      -3.656   1.958 -14.908  1.00  6.08          C   
+ATOM   1091  O   LEU A 135      -2.144   4.147 -16.474  1.00  6.08          O   
+ATOM   1092  CG  LEU A 135      -3.923   0.452 -14.925  1.00  6.08          C   
+ATOM   1093  CD1 LEU A 135      -5.388   0.171 -14.609  1.00  6.08          C   
+ATOM   1094  CD2 LEU A 135      -3.538  -0.144 -16.274  1.00  6.08          C   
+ATOM   1095  N   ALA A 136      -1.314   4.761 -14.697  1.00  6.08          N   
+ATOM   1096  CA  ALA A 136      -1.322   5.912 -15.597  1.00  6.08          C   
+ATOM   1097  C   ALA A 136       0.036   6.607 -15.610  1.00  6.08          C   
+ATOM   1098  CB  ALA A 136      -2.417   6.896 -15.193  1.00  6.08          C   
+ATOM   1099  O   ALA A 136       0.626   6.851 -14.555  1.00  6.08          O   
+ATOM   1100  N   ASN A 137       1.001   6.147 -16.376  1.00  6.08          N   
+ATOM   1101  CA  ASN A 137       1.962   7.100 -16.923  1.00  6.08          C   
+ATOM   1102  C   ASN A 137       2.561   7.982 -15.832  1.00  6.08          C   
+ATOM   1103  CB  ASN A 137       1.305   7.963 -18.003  1.00  6.08          C   
+ATOM   1104  O   ASN A 137       2.685   9.196 -16.007  1.00  6.08          O   
+ATOM   1105  CG  ASN A 137       1.244   7.267 -19.349  1.00  6.08          C   
+ATOM   1106  ND2 ASN A 137       0.354   7.734 -20.218  1.00  6.08          N   
+ATOM   1107  OD1 ASN A 137       1.989   6.318 -19.606  1.00  6.08          O   
+ATOM   1108  N   GLY A 138       2.939   7.445 -14.762  1.00  6.08          N   
+ATOM   1109  CA  GLY A 138       3.642   8.286 -13.808  1.00  6.08          C   
+ATOM   1110  C   GLY A 138       2.721   9.212 -13.036  1.00  6.08          C   
+ATOM   1111  O   GLY A 138       3.179  10.003 -12.209  1.00  6.08          O   
+ATOM   1112  N   TYR A 139       1.463   9.234 -13.302  1.00  6.08          N   
+ATOM   1113  CA  TYR A 139       0.469  10.113 -12.696  1.00  6.08          C   
+ATOM   1114  C   TYR A 139      -0.736   9.318 -12.207  1.00  6.08          C   
+ATOM   1115  CB  TYR A 139       0.019  11.184 -13.694  1.00  6.08          C   
+ATOM   1116  O   TYR A 139      -1.121   8.321 -12.822  1.00  6.08          O   
+ATOM   1117  CG  TYR A 139       0.919  12.395 -13.732  1.00  6.08          C   
+ATOM   1118  CD1 TYR A 139       1.986  12.467 -14.625  1.00  6.08          C   
+ATOM   1119  CD2 TYR A 139       0.705  13.469 -12.874  1.00  6.08          C   
+ATOM   1120  CE1 TYR A 139       2.819  13.580 -14.662  1.00  6.08          C   
+ATOM   1121  CE2 TYR A 139       1.532  14.587 -12.903  1.00  6.08          C   
+ATOM   1122  OH  TYR A 139       3.406  15.738 -13.831  1.00  6.08          O   
+ATOM   1123  CZ  TYR A 139       2.584  14.634 -13.799  1.00  6.08          C   
+ATOM   1124  N   ILE A 140      -0.939   9.058 -10.837  1.00  6.08          N   
+ATOM   1125  CA  ILE A 140      -2.155   8.654 -10.138  1.00  6.08          C   
+ATOM   1126  C   ILE A 140      -3.276   9.645 -10.440  1.00  6.08          C   
+ATOM   1127  CB  ILE A 140      -1.924   8.553  -8.614  1.00  6.08          C   
+ATOM   1128  O   ILE A 140      -3.182  10.824 -10.091  1.00  6.08          O   
+ATOM   1129  CG1 ILE A 140      -0.789   7.569  -8.310  1.00  6.08          C   
+ATOM   1130  CG2 ILE A 140      -3.213   8.140  -7.899  1.00  6.08          C   
+ATOM   1131  CD1 ILE A 140      -0.415   7.492  -6.836  1.00  6.08          C   
+ATOM   1132  N   SER A 141      -3.684   9.839 -11.715  1.00  6.08          N   
+ATOM   1133  CA  SER A 141      -4.883  10.669 -11.786  1.00  6.08          C   
+ATOM   1134  C   SER A 141      -6.105   9.922 -11.262  1.00  6.08          C   
+ATOM   1135  CB  SER A 141      -5.133  11.127 -13.224  1.00  6.08          C   
+ATOM   1136  O   SER A 141      -6.378   8.796 -11.682  1.00  6.08          O   
+ATOM   1137  OG  SER A 141      -6.496  10.963 -13.574  1.00  6.08          O   
+ATOM   1138  N   ALA A 142      -6.198   9.687  -9.878  1.00  6.08          N   
+ATOM   1139  CA  ALA A 142      -7.356   9.155  -9.164  1.00  6.08          C   
+ATOM   1140  C   ALA A 142      -8.656   9.539  -9.865  1.00  6.08          C   
+ATOM   1141  CB  ALA A 142      -7.366   9.651  -7.721  1.00  6.08          C   
+ATOM   1142  O   ALA A 142      -8.874  10.710 -10.184  1.00  6.08          O   
+ATOM   1143  N   ASP A 143      -9.016   8.898 -10.877  1.00  6.08          N   
+ATOM   1144  CA  ASP A 143     -10.425   8.964 -11.253  1.00  6.08          C   
+ATOM   1145  C   ASP A 143     -11.295   9.345 -10.057  1.00  6.08          C   
+ATOM   1146  CB  ASP A 143     -10.889   7.628 -11.836  1.00  6.08          C   
+ATOM   1147  O   ASP A 143     -11.158   8.769  -8.975  1.00  6.08          O   
+ATOM   1148  CG  ASP A 143     -11.385   7.746 -13.267  1.00  6.08          C   
+ATOM   1149  OD1 ASP A 143     -11.573   6.706 -13.934  1.00  6.08          O   
+ATOM   1150  OD2 ASP A 143     -11.586   8.889 -13.731  1.00  6.08          O   
+ATOM   1151  N   SER A 144     -11.432  10.610  -9.724  1.00  6.08          N   
+ATOM   1152  CA  SER A 144     -12.633  11.251  -9.197  1.00  6.08          C   
+ATOM   1153  C   SER A 144     -13.803  10.274  -9.147  1.00  6.08          C   
+ATOM   1154  CB  SER A 144     -13.009  12.466 -10.046  1.00  6.08          C   
+ATOM   1155  O   SER A 144     -14.946  10.678  -8.919  1.00  6.08          O   
+ATOM   1156  OG  SER A 144     -12.987  12.143 -11.426  1.00  6.08          O   
+ATOM   1157  N   ARG A 145     -13.625   8.971  -9.055  1.00  6.08          N   
+ATOM   1158  CA  ARG A 145     -14.877   8.231  -8.942  1.00  6.08          C   
+ATOM   1159  C   ARG A 145     -15.517   8.442  -7.574  1.00  6.08          C   
+ATOM   1160  CB  ARG A 145     -14.644   6.738  -9.187  1.00  6.08          C   
+ATOM   1161  O   ARG A 145     -14.826   8.444  -6.554  1.00  6.08          O   
+ATOM   1162  CG  ARG A 145     -14.402   6.383 -10.645  1.00  6.08          C   
+ATOM   1163  CD  ARG A 145     -14.336   4.877 -10.856  1.00  6.08          C   
+ATOM   1164  NE  ARG A 145     -13.186   4.497 -11.671  1.00  6.08          N   
+ATOM   1165  NH1 ARG A 145     -13.735   2.255 -11.769  1.00  6.08          N   
+ATOM   1166  NH2 ARG A 145     -11.852   3.025 -12.824  1.00  6.08          N   
+ATOM   1167  CZ  ARG A 145     -12.927   3.260 -12.086  1.00  6.08          C   
+ATOM   1168  N   THR A 146     -16.379   9.419  -7.415  1.00  6.08          N   
+ATOM   1169  CA  THR A 146     -17.507   9.485  -6.494  1.00  6.08          C   
+ATOM   1170  C   THR A 146     -18.280   8.169  -6.491  1.00  6.08          C   
+ATOM   1171  CB  THR A 146     -18.458  10.641  -6.856  1.00  6.08          C   
+ATOM   1172  O   THR A 146     -18.534   7.590  -7.549  1.00  6.08          O   
+ATOM   1173  CG2 THR A 146     -18.028  11.939  -6.180  1.00  6.08          C   
+ATOM   1174  OG1 THR A 146     -18.451  10.830  -8.276  1.00  6.08          O   
+ATOM   1175  N   VAL A 147     -17.785   7.142  -5.708  1.00  6.08          N   
+ATOM   1176  CA  VAL A 147     -18.621   5.978  -5.435  1.00  6.08          C   
+ATOM   1177  C   VAL A 147     -20.048   6.427  -5.126  1.00  6.08          C   
+ATOM   1178  CB  VAL A 147     -18.061   5.139  -4.264  1.00  6.08          C   
+ATOM   1179  O   VAL A 147     -20.261   7.305  -4.287  1.00  6.08          O   
+ATOM   1180  CG1 VAL A 147     -18.638   3.725  -4.289  1.00  6.08          C   
+ATOM   1181  CG2 VAL A 147     -16.535   5.098  -4.321  1.00  6.08          C   
+ATOM   1182  N   ASP A 148     -20.960   6.728  -6.190  1.00  6.08          N   
+ATOM   1183  CA  ASP A 148     -22.394   6.829  -5.938  1.00  6.08          C   
+ATOM   1184  C   ASP A 148     -22.901   5.619  -5.157  1.00  6.08          C   
+ATOM   1185  CB  ASP A 148     -23.162   6.965  -7.254  1.00  6.08          C   
+ATOM   1186  O   ASP A 148     -22.505   4.485  -5.432  1.00  6.08          O   
+ATOM   1187  CG  ASP A 148     -22.902   8.285  -7.959  1.00  6.08          C   
+ATOM   1188  OD1 ASP A 148     -23.140   8.380  -9.182  1.00  6.08          O   
+ATOM   1189  OD2 ASP A 148     -22.451   9.237  -7.286  1.00  6.08          O   
+TER    1190      ASP A 148
 ENDMDL
 END

alphafold/relax/utils.py

@@ -48,7 +48,7 @@ def overwrite_b_factors(pdb_str: str, bfactors: np.ndarray) -> str:
     raise ValueError(
         f'Invalid final dimension size for bfactors: {bfactors.shape[-1]}.')
 
-  parser = PDB.PDBParser()
+  parser = PDB.PDBParser(QUIET=True)
   handle = io.StringIO(pdb_str)
   structure = parser.get_structure('', handle)
 

docker/Dockerfile

@@ -54,7 +54,8 @@ RUN conda update -qy conda \
       openmm=7.5.1 \
       cudatoolkit==${CUDA}.3 \
       pdbfixer \
-      pip
+      pip \
+      python=3.7
 
 COPY . /app/alphafold
 RUN wget -q -P /app/alphafold/alphafold/common/ \
@@ -67,7 +68,7 @@ RUN pip3 install --upgrade pip \
       https://storage.googleapis.com/jax-releases/jax_releases.html
 
 # Apply OpenMM patch.
-WORKDIR /opt/conda/lib/python3.8/site-packages
+WORKDIR /opt/conda/lib/python3.7/site-packages
 RUN patch -p0 < /app/alphafold/docker/openmm.patch
 
 # We need to run `ldconfig` first to ensure GPUs are visible, due to some quirk

docker/run_docker.py

@@ -57,13 +57,17 @@ uniref90_database_path = os.path.join(
 
 # Path to the MGnify database for use by JackHMMER.
 mgnify_database_path = os.path.join(
-    DOWNLOAD_DIR, 'mgnify', 'mgy_clusters.fa')
+    DOWNLOAD_DIR, 'mgnify', 'mgy_clusters_2018_08.fa')
 
 # Path to the BFD database for use by HHblits.
 bfd_database_path = os.path.join(
     DOWNLOAD_DIR, 'bfd',
     'bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt')
 
+# Path to the Small BFD database for use by JackHMMER.
+small_bfd_database_path = os.path.join(
+    DOWNLOAD_DIR, 'small_bfd', 'bfd-first_non_consensus_sequences.fasta')
+
 # Path to the Uniclust30 database for use by HHblits.
 uniclust30_database_path = os.path.join(
     DOWNLOAD_DIR, 'uniclust30', 'uniclust30_2018_08', 'uniclust30_2018_08')
@@ -92,10 +96,11 @@ flags.DEFINE_string('max_template_date', None, 'Maximum template release date '
                     'to consider (ISO-8601 format - i.e. YYYY-MM-DD). '
                     'Important if folding historical test sets.')
 flags.DEFINE_enum('preset', 'full_dbs',
-                  ['full_dbs', 'casp14'],
-                  'Choose preset model configuration - no ensembling with '
-                  'uniref90 + bfd + uniclust30 (full_dbs), or '
-                  '8 model ensemblings with uniref90 + bfd + uniclust30 '
+                  ['reduced_dbs', 'full_dbs', 'casp14'],
+                  'Choose preset model configuration - no ensembling and '
+                  'smaller genetic database config (reduced_dbs), no '
+                  'ensembling and full genetic database config  (full_dbs) or '
+                  'full genetic database config and 8 model ensemblings '
                   '(casp14).')
 flags.DEFINE_boolean('benchmark', False, 'Run multiple JAX model evaluations '
                      'to obtain a timing that excludes the compilation time, '
@@ -131,14 +136,22 @@ def main(argv):
     target_fasta_paths.append(target_path)
   command_args.append(f'--fasta_paths={",".join(target_fasta_paths)}')
 
-  for name, path in [('uniref90_database_path', uniref90_database_path),
-                     ('mgnify_database_path', mgnify_database_path),
-                     ('uniclust30_database_path', uniclust30_database_path),
-                     ('bfd_database_path', bfd_database_path),
-                     ('pdb70_database_path', pdb70_database_path),
-                     ('data_dir', data_dir),
-                     ('template_mmcif_dir', template_mmcif_dir),
-                     ('obsolete_pdbs_path', obsolete_pdbs_path)]:
+  database_paths = [
+      ('uniref90_database_path', uniref90_database_path),
+      ('mgnify_database_path', mgnify_database_path),
+      ('pdb70_database_path', pdb70_database_path),
+      ('data_dir', data_dir),
+      ('template_mmcif_dir', template_mmcif_dir),
+      ('obsolete_pdbs_path', obsolete_pdbs_path),
+  ]
+  if FLAGS.preset == 'reduced_dbs':
+    database_paths.append(('small_bfd_database_path', small_bfd_database_path))
+  else:
+    database_paths.extend([
+        ('uniclust30_database_path', uniclust30_database_path),
+        ('bfd_database_path', bfd_database_path),
+    ])
+  for name, path in database_paths:
     if path:
       mount, target_path = _create_mount(name, path)
       mounts.append(mount)

notebooks/AlphaFold.ipynb

+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "id": "pc5-mbsX9PZC"
+   },
+   "source": [
+    "# AlphaFold Colab\n",
+    "\n",
+    "This Colab notebook allows you to easily predict the structure of a protein using a slightly simplified version of [AlphaFold v2.0](https://doi.org/10.1038/s41586-021-03819-2). \n",
+    "\n",
+    "**Differences to AlphaFold v2.0**\n",
+    "\n",
+    "In comparison to AlphaFold v2.0, this Colab notebook uses **no templates (homologous structures)** and a selected portion of the [BFD database](https://bfd.mmseqs.com/). We have validated these changes on several thousand recent PDB structures. While accuracy will be near-identical to the full AlphaFold system on many targets, a small fraction have a large drop in accuracy due to the smaller MSA and lack of templates. For best reliability, we recommend instead using the [full open source AlphaFold](https://github.com/deepmind/alphafold/), or the [AlphaFold Protein Structure Database](https://alphafold.ebi.ac.uk/).\n",
+    "\n",
+    "Please note that this Colab notebook is provided as an early-access prototype and is not a finished product. It is provided for theoretical modelling only and caution should be exercised in its use. \n",
+    "\n",
+    "**Citing this work**\n",
+    "\n",
+    "Any publication that discloses findings arising from using this notebook should [cite](https://github.com/deepmind/alphafold/#citing-this-work) the [AlphaFold paper](https://doi.org/10.1038/s41586-021-03819-2).\n",
+    "\n",
+    "**Licenses**\n",
+    "\n",
+    "This Colab uses the [AlphaFold model parameters](https://github.com/deepmind/alphafold/#model-parameters-license) and its outputs are thus for non-commercial use only, under the Creative Commons Attribution-NonCommercial 4.0 International ([CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/legalcode)) license. The Colab itself is provided under the [Apache 2.0 license](https://www.apache.org/licenses/LICENSE-2.0). See the full license statement below.\n",
+    "\n",
+    "**More information**\n",
+    "\n",
+    "You can find more information about how AlphaFold works in our two Nature papers:\n",
+    "\n",
+    "*   [AlphaFold methods paper](https://www.nature.com/articles/s41586-021-03819-2)\n",
+    "*   [AlphaFold predictions of the human proteome paper](https://www.nature.com/articles/s41586-021-03828-1)\n",
+    "\n",
+    "FAQ on how to interpret AlphaFold predictions are [here](https://alphafold.ebi.ac.uk/faq)."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 0,
+   "metadata": {
+    "cellView": "form",
+    "id": "woIxeCPygt7K"
+   },
+   "outputs": [],
+   "source": [
+    "#@title Install third-party software\n",
+    "\n",
+    "#@markdown Please execute this cell by pressing the _Play_ button \n",
+    "#@markdown on the left to download and import third-party software \n",
+    "#@markdown in this Colab notebook. (See the [acknowledgements](https://github.com/deepmind/alphafold/#acknowledgements) in our readme.)\n",
+    "\n",
+    "#@markdown **Note**: This installs the software on the Colab \n",
+    "#@markdown notebook in the cloud and not on your computer.\n",
+    "\n",
+    "from IPython.utils import io\n",
+    "import os\n",
+    "import subprocess\n",
+    "import tqdm.notebook\n",
+    "\n",
+    "TQDM_BAR_FORMAT = '{l_bar}{bar}| {n_fmt}/{total_fmt} [elapsed: {elapsed} remaining: {remaining}]'\n",
+    "\n",
+    "try:\n",
+    "  with tqdm.notebook.tqdm(total=100, bar_format=TQDM_BAR_FORMAT) as pbar:\n",
+    "    with io.capture_output() as captured:\n",
+    "      %shell sudo apt install --quiet --yes hmmer\n",
+    "      pbar.update(6)\n",
+    "\n",
+    "      # Install py3dmol.\n",
+    "      %shell pip install py3dmol\n",
+    "      pbar.update(2)\n",
+    "\n",
+    "      # Install OpenMM and pdbfixer.\n",
+    "      %shell rm -rf /opt/conda\n",
+    "      %shell wget -q -P /tmp \\\n",
+    "        https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh \\\n",
+    "          && bash /tmp/Miniconda3-latest-Linux-x86_64.sh -b -p /opt/conda \\\n",
+    "          && rm /tmp/Miniconda3-latest-Linux-x86_64.sh\n",
+    "      pbar.update(9)\n",
+    "\n",
+    "      PATH=%env PATH\n",
+    "      %env PATH=/opt/conda/bin:{PATH}\n",
+    "      %shell conda update -qy conda \\\n",
+    "          && conda install -qy -c conda-forge \\\n",
+    "            python=3.7 \\\n",
+    "            openmm=7.5.1 \\\n",
+    "            pdbfixer\n",
+    "      pbar.update(80)\n",
+    "\n",
+    "      # Create a ramdisk to store a database chunk to make Jackhmmer run fast.\n",
+    "      %shell sudo mkdir -m 777 --parents /tmp/ramdisk\n",
+    "      %shell sudo mount -t tmpfs -o size=9G ramdisk /tmp/ramdisk\n",
+    "      pbar.update(2)\n",
+    "\n",
+    "      %shell wget -q -P /content \\\n",
+    "        https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt\n",
+    "      pbar.update(1)\n",
+    "except subprocess.CalledProcessError:\n",
+    "  print(captured)\n",
+    "  raise"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 0,
+   "metadata": {
+    "cellView": "form",
+    "id": "VzJ5iMjTtoZw"
+   },
+   "outputs": [],
+   "source": [
+    "#@title Download AlphaFold\n",
+    "\n",
+    "#@markdown Please execute this cell by pressing the *Play* button on \n",
+    "#@markdown the left.\n",
+    "\n",
+    "GIT_REPO = 'https://github.com/deepmind/alphafold'\n",
+    "\n",
+    "SOURCE_URL = 'https://storage.googleapis.com/alphafold/alphafold_params_2021-07-14.tar'\n",
+    "PARAMS_DIR = './alphafold/data/params'\n",
+    "PARAMS_PATH = os.path.join(PARAMS_DIR, os.path.basename(SOURCE_URL))\n",
+    "\n",
+    "try:\n",
+    "  with tqdm.notebook.tqdm(total=100, bar_format=TQDM_BAR_FORMAT) as pbar:\n",
+    "    with io.capture_output() as captured:\n",
+    "      %shell rm -rf alphafold\n",
+    "      %shell git clone {GIT_REPO} alphafold\n",
+    "      pbar.update(8)\n",
+    "      %shell pip3 install ./alphafold\n",
+    "      pbar.update(10)\n",
+    "\n",
+    "      # Apply OpenMM patch.\n",
+    "      %shell pushd /opt/conda/lib/python3.7/site-packages/ && \\\n",
+    "          patch -p0 < /content/alphafold/docker/openmm.patch && \\\n",
+    "          popd\n",
+    "          \n",
+    "      %shell mkdir -p /content/alphafold/common\n",
+    "      %shell cp -f /content/stereo_chemical_props.txt /content/alphafold/common\n",
+    "\n",
+    "      %shell mkdir --parents \"{PARAMS_DIR}\"\n",
+    "      %shell wget -O \"{PARAMS_PATH}\" \"{SOURCE_URL}\"\n",
+    "      pbar.update(27)\n",
+    "\n",
+    "      %shell tar --extract --verbose --file=\"{PARAMS_PATH}\" \\\n",
+    "        --directory=\"{PARAMS_DIR}\" --preserve-permissions\n",
+    "      %shell rm \"{PARAMS_PATH}\"\n",
+    "      pbar.update(55)\n",
+    "except subprocess.CalledProcessError:\n",
+    "  print(captured)\n",
+    "  raise\n",
+    "\n",
+    "import jax\n",
+    "if jax.local_devices()[0].platform == 'tpu':\n",
+    "  raise RuntimeError('Colab TPU runtime not supported. Change it to GPU via Runtime -> Change Runtime Type -> Hardware accelerator -> GPU.')\n",
+    "elif jax.local_devices()[0].platform == 'cpu':\n",
+    "  raise RuntimeError('Colab CPU runtime not supported. Change it to GPU via Runtime -> Change Runtime Type -> Hardware accelerator -> GPU.')"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "id": "W4JpOs6oA-QS"
+   },
+   "source": [
+    "## Making a prediction\n",
+    "\n",
+    "Please paste the sequence of your protein in the text box below, then run the remaining cells via _Runtime_ > _Run after_. You can also run the cells individually by pressing the _Play_ button on the left.\n",
+    "\n",
+    "Note that the search against databases and the actual prediction can take some time, from minutes to hours, depending on the length of the protein and what type of GPU you are allocated by Colab (see FAQ below)."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 0,
+   "metadata": {
+    "cellView": "form",
+    "id": "rowN0bVYLe9n"
+   },
+   "outputs": [],
+   "source": [
+    "#@title Enter the amino acid sequence to fold ⬇️\n",
+    "sequence = 'MAAHKGAEHHHKAAEHHEQAAKHHHAAAEHHEKGEHEQAAHHADTAYAHHKHAEEHAAQAAKHDAEHHAPKPH'  #@param {type:\"string\"}\n",
+    "\n",
+    "MIN_SEQUENCE_LENGTH = 16\n",
+    "MAX_SEQUENCE_LENGTH = 2500\n",
+    "\n",
+    "# Remove all whitespaces, tabs and end lines; upper-case\n",
+    "sequence = sequence.translate(str.maketrans('', '', ' \\n\\t')).upper()\n",
+    "aatypes = set('ACDEFGHIKLMNPQRSTVWY')  # 20 standard aatypes\n",
+    "if not set(sequence).issubset(aatypes):\n",
+    "  raise Exception(f'Input sequence contains non-amino acid letters: {set(sequence) - aatypes}. AlphaFold only supports 20 standard amino acids as inputs.')\n",
+    "if len(sequence) < MIN_SEQUENCE_LENGTH:\n",
+    "  raise Exception(f'Input sequence is too short: {len(sequence)} amino acids, while the minimum is {MIN_SEQUENCE_LENGTH}')\n",
+    "if len(sequence) > MAX_SEQUENCE_LENGTH:\n",
+    "  raise Exception(f'Input sequence is too long: {len(sequence)} amino acids, while the maximum is {MAX_SEQUENCE_LENGTH}. Please use the full AlphaFold system for long sequences.')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 0,
+   "metadata": {
+    "cellView": "form",
+    "id": "2tTeTTsLKPjB"
+   },
+   "outputs": [],
+   "source": [
+    "#@title Search against genetic databases\n",
+    "\n",
+    "#@markdown Once this cell has been executed, you will see\n",
+    "#@markdown statistics about the multiple sequence alignment \n",
+    "#@markdown (MSA) that will be used by AlphaFold. In particular, \n",
+    "#@markdown you’ll see how well each residue is covered by similar \n",
+    "#@markdown sequences in the MSA.\n",
+    "\n",
+    "# --- Python imports ---\n",
+    "import sys\n",
+    "sys.path.append('/opt/conda/lib/python3.7/site-packages')\n",
+    "\n",
+    "import os\n",
+    "os.environ['TF_FORCE_UNIFIED_MEMORY'] = '1'\n",
+    "os.environ['XLA_PYTHON_CLIENT_MEM_FRACTION'] = '2.0'\n",
+    "\n",
+    "from urllib import request\n",
+    "from concurrent import futures\n",
+    "from google.colab import files\n",
+    "import json\n",
+    "from matplotlib import gridspec\n",
+    "import matplotlib.pyplot as plt\n",
+    "import numpy as np\n",
+    "import py3Dmol\n",
+    "\n",
+    "from alphafold.model import model\n",
+    "from alphafold.model import config\n",
+    "from alphafold.model import data\n",
+    "\n",
+    "from alphafold.data import parsers\n",
+    "from alphafold.data import pipeline\n",
+    "from alphafold.data.tools import jackhmmer\n",
+    "\n",
+    "from alphafold.common import protein\n",
+    "\n",
+    "from alphafold.relax import relax\n",
+    "from alphafold.relax import utils\n",
+    "\n",
+    "from IPython import display\n",
+    "from ipywidgets import GridspecLayout\n",
+    "from ipywidgets import Output\n",
+    "\n",
+    "# Color bands for visualizing plddt\n",
+    "PLDDT_BANDS = [(0, 50, '#FF7D45'),\n",
+    "               (50, 70, '#FFDB13'),\n",
+    "               (70, 90, '#65CBF3'),\n",
+    "               (90, 100, '#0053D6')]\n",
+    "\n",
+    "# --- Find the closest source ---\n",
+    "test_url_pattern = 'https://storage.googleapis.com/alphafold-colab{:s}/latest/uniref90_2021_03.fasta.1'\n",
+    "ex = futures.ThreadPoolExecutor(3)\n",
+    "def fetch(source):\n",
+    "  request.urlretrieve(test_url_pattern.format(source))\n",
+    "  return source\n",
+    "fs = [ex.submit(fetch, source) for source in ['', '-europe', '-asia']]\n",
+    "source = None\n",
+    "for f in futures.as_completed(fs):\n",
+    "  source = f.result()\n",
+    "  ex.shutdown()\n",
+    "  break\n",
+    "\n",
+    "# --- Search against genetic databases ---\n",
+    "with open('target.fasta', 'wt') as f:\n",
+    "  f.write(f'>query\\n{sequence}')\n",
+    "\n",
+    "# Run the search against chunks of genetic databases (since the genetic\n",
+    "# databases don't fit in Colab ramdisk).\n",
+    "\n",
+    "jackhmmer_binary_path = '/usr/bin/jackhmmer'\n",
+    "dbs = []\n",
+    "\n",
+    "num_jackhmmer_chunks = {'uniref90': 59, 'smallbfd': 17, 'mgnify': 71}\n",
+    "total_jackhmmer_chunks = sum(num_jackhmmer_chunks.values())\n",
+    "with tqdm.notebook.tqdm(total=total_jackhmmer_chunks, bar_format=TQDM_BAR_FORMAT) as pbar:\n",
+    "  def jackhmmer_chunk_callback(i):\n",
+    "    pbar.update(n=1)\n",
+    "\n",
+    "  pbar.set_description('Searching uniref90')\n",
+    "  jackhmmer_uniref90_runner = jackhmmer.Jackhmmer(\n",
+    "      binary_path=jackhmmer_binary_path,\n",
+    "      database_path=f'https://storage.googleapis.com/alphafold-colab{source}/latest/uniref90_2021_03.fasta',\n",
+    "      get_tblout=True,\n",
+    "      num_streamed_chunks=num_jackhmmer_chunks['uniref90'],\n",
+    "      streaming_callback=jackhmmer_chunk_callback,\n",
+    "      z_value=135301051)\n",
+    "  dbs.append(('uniref90', jackhmmer_uniref90_runner.query('target.fasta')))\n",
+    "\n",
+    "  pbar.set_description('Searching smallbfd')\n",
+    "  jackhmmer_smallbfd_runner = jackhmmer.Jackhmmer(\n",
+    "      binary_path=jackhmmer_binary_path,\n",
+    "      database_path=f'https://storage.googleapis.com/alphafold-colab{source}/latest/bfd-first_non_consensus_sequences.fasta',\n",
+    "      get_tblout=True,\n",
+    "      num_streamed_chunks=num_jackhmmer_chunks['smallbfd'],\n",
+    "      streaming_callback=jackhmmer_chunk_callback,\n",
+    "      z_value=65984053)\n",
+    "  dbs.append(('smallbfd', jackhmmer_smallbfd_runner.query('target.fasta')))\n",
+    "\n",
+    "  pbar.set_description('Searching mgnify')\n",
+    "  jackhmmer_mgnify_runner = jackhmmer.Jackhmmer(\n",
+    "      binary_path=jackhmmer_binary_path,\n",
+    "      database_path=f'https://storage.googleapis.com/alphafold-colab{source}/latest/mgy_clusters_2019_05.fasta',\n",
+    "      get_tblout=True,\n",
+    "      num_streamed_chunks=num_jackhmmer_chunks['mgnify'],\n",
+    "      streaming_callback=jackhmmer_chunk_callback,\n",
+    "      z_value=304820129)\n",
+    "  dbs.append(('mgnify', jackhmmer_mgnify_runner.query('target.fasta')))\n",
+    "\n",
+    "\n",
+    "# --- Extract the MSAs and visualize ---\n",
+    "# Extract the MSAs from the Stockholm files.\n",
+    "# NB: deduplication happens later in pipeline.make_msa_features.\n",
+    "\n",
+    "mgnify_max_hits = 501\n",
+    "\n",
+    "msas = []\n",
+    "deletion_matrices = []\n",
+    "full_msa = []\n",
+    "for db_name, db_results in dbs:\n",
+    "  unsorted_results = []\n",
+    "  for i, result in enumerate(db_results):\n",
+    "    msa, deletion_matrix, target_names = parsers.parse_stockholm(result['sto'])\n",
+    "    e_values_dict = parsers.parse_e_values_from_tblout(result['tbl'])\n",
+    "    e_values = [e_values_dict[t.split('/')[0]] for t in target_names]\n",
+    "    zipped_results = zip(msa, deletion_matrix, target_names, e_values)\n",
+    "    if i != 0:\n",
+    "      # Only take query from the first chunk\n",
+    "      zipped_results = [x for x in zipped_results if x[2] != 'query']\n",
+    "    unsorted_results.extend(zipped_results)\n",
+    "  sorted_by_evalue = sorted(unsorted_results, key=lambda x: x[3])\n",
+    "  db_msas, db_deletion_matrices, _, _ = zip(*sorted_by_evalue)\n",
+    "  if db_msas:\n",
+    "    if db_name == 'mgnify':\n",
+    "      db_msas = db_msas[:mgnify_max_hits]\n",
+    "      db_deletion_matrices = db_deletion_matrices[:mgnify_max_hits]\n",
+    "    full_msa.extend(db_msas)\n",
+    "    msas.append(db_msas)\n",
+    "    deletion_matrices.append(db_deletion_matrices)\n",
+    "    msa_size = len(set(db_msas))\n",
+    "    print(f'{msa_size} Sequences Found in {db_name}')\n",
+    "\n",
+    "deduped_full_msa = list(dict.fromkeys(full_msa))\n",
+    "total_msa_size = len(deduped_full_msa)\n",
+    "print(f'\\n{total_msa_size} Sequences Found in Total\\n')\n",
+    "\n",
+    "aa_map = {restype: i for i, restype in enumerate('ABCDEFGHIJKLMNOPQRSTUVWXYZ-')}\n",
+    "msa_arr = np.array([[aa_map[aa] for aa in seq] for seq in deduped_full_msa])\n",
+    "num_alignments, num_res = msa_arr.shape\n",
+    "\n",
+    "fig = plt.figure(figsize=(12, 3))\n",
+    "plt.title('Per-Residue Count of Non-Gap Amino Acids in the MSA')\n",
+    "plt.plot(np.sum(msa_arr != aa_map['-'], axis=0), color='black')\n",
+    "plt.ylabel('Non-Gap Count')\n",
+    "plt.yticks(range(0, num_alignments + 1, max(1, int(num_alignments / 3))))\n",
+    "plt.show()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 0,
+   "metadata": {
+    "cellView": "form",
+    "id": "XUo6foMQxwS2"
+   },
+   "outputs": [],
+   "source": [
+    "#@title Run AlphaFold and download prediction\n",
+    "\n",
+    "#@markdown Once this cell has been executed, a zip-archive with \n",
+    "#@markdown the obtained prediction will be automatically downloaded \n",
+    "#@markdown to your computer.\n",
+    "\n",
+    "# --- Run the model ---\n",
+    "model_names = ['model_1', 'model_2', 'model_3', 'model_4', 'model_5', 'model_2_ptm']\n",
+    "\n",
+    "def _placeholder_template_feats(num_templates_, num_res_):\n",
+    "  return {\n",
+    "      'template_aatype': np.zeros([num_templates_, num_res_, 22], np.float32),\n",
+    "      'template_all_atom_masks': np.zeros([num_templates_, num_res_, 37, 3], np.float32),\n",
+    "      'template_all_atom_positions': np.zeros([num_templates_, num_res_, 37], np.float32),\n",
+    "      'template_domain_names': np.zeros([num_templates_], np.float32),\n",
+    "      'template_sum_probs': np.zeros([num_templates_], np.float32),\n",
+    "  }\n",
+    "\n",
+    "output_dir = 'prediction'\n",
+    "os.makedirs(output_dir, exist_ok=True)\n",
+    "\n",
+    "plddts = {}\n",
+    "pae_outputs = {}\n",
+    "unrelaxed_proteins = {}\n",
+    "\n",
+    "with tqdm.notebook.tqdm(total=len(model_names) + 1, bar_format=TQDM_BAR_FORMAT) as pbar:\n",
+    "  for model_name in model_names:\n",
+    "    pbar.set_description(f'Running {model_name}')\n",
+    "    num_templates = 0\n",
+    "    num_res = len(sequence)\n",
+    "\n",
+    "    feature_dict = {}\n",
+    "    feature_dict.update(pipeline.make_sequence_features(sequence, 'test', num_res))\n",
+    "    feature_dict.update(pipeline.make_msa_features(msas, deletion_matrices=deletion_matrices))\n",
+    "    feature_dict.update(_placeholder_template_feats(num_templates, num_res))\n",
+    "\n",
+    "    cfg = config.model_config(model_name)\n",
+    "    params = data.get_model_haiku_params(model_name, './alphafold/data')\n",
+    "    model_runner = model.RunModel(cfg, params)\n",
+    "    processed_feature_dict = model_runner.process_features(feature_dict,\n",
+    "                                                           random_seed=0)\n",
+    "    prediction_result = model_runner.predict(processed_feature_dict)\n",
+    "\n",
+    "    mean_plddt = prediction_result['plddt'].mean()\n",
+    "\n",
+    "    if 'predicted_aligned_error' in prediction_result:\n",
+    "      pae_outputs[model_name] = (\n",
+    "          prediction_result['predicted_aligned_error'],\n",
+    "          prediction_result['max_predicted_aligned_error']\n",
+    "      )\n",
+    "    else:\n",
+    "      # Get the pLDDT confidence metrics. Do not put pTM models here as they\n",
+    "      # should never get selected.\n",
+    "      plddts[model_name] = prediction_result['plddt']\n",
+    "\n",
+    "    # Set the b-factors to the per-residue plddt.\n",
+    "    final_atom_mask = prediction_result['structure_module']['final_atom_mask']\n",
+    "    b_factors = prediction_result['plddt'][:, None] * final_atom_mask\n",
+    "    unrelaxed_protein = protein.from_prediction(processed_feature_dict,\n",
+    "                                                prediction_result,\n",
+    "                                                b_factors=b_factors)\n",
+    "    unrelaxed_proteins[model_name] = unrelaxed_protein\n",
+    "\n",
+    "    # Delete unused outputs to save memory.\n",
+    "    del model_runner\n",
+    "    del params\n",
+    "    del prediction_result\n",
+    "    pbar.update(n=1)\n",
+    "\n",
+    "  # --- AMBER relax the best model ---\n",
+    "  pbar.set_description(f'AMBER relaxation')\n",
+    "  amber_relaxer = relax.AmberRelaxation(\n",
+    "      max_iterations=0,\n",
+    "      tolerance=2.39,\n",
+    "      stiffness=10.0,\n",
+    "      exclude_residues=[],\n",
+    "      max_outer_iterations=20)\n",
+    "  # Find the best model according to the mean pLDDT.\n",
+    "  best_model_name = max(plddts.keys(), key=lambda x: plddts[x].mean())\n",
+    "  relaxed_pdb, _, _ = amber_relaxer.process(\n",
+    "      prot=unrelaxed_proteins[best_model_name])\n",
+    "  pbar.update(n=1)  # Finished AMBER relax.\n",
+    "\n",
+    "# Construct multiclass b-factors to indicate confidence bands\n",
+    "# 0=very low, 1=low, 2=confident, 3=very high\n",
+    "banded_b_factors = []\n",
+    "for plddt in plddts[best_model_name]:\n",
+    "  for idx, (min_val, max_val, _) in enumerate(PLDDT_BANDS):\n",
+    "    if plddt >= min_val and plddt <= max_val:\n",
+    "      banded_b_factors.append(idx)\n",
+    "      break\n",
+    "banded_b_factors = np.array(banded_b_factors)[:, None] * final_atom_mask\n",
+    "to_visualize_pdb = utils.overwrite_b_factors(relaxed_pdb, banded_b_factors)\n",
+    "\n",
+    "\n",
+    "# Write out the prediction\n",
+    "pred_output_path = os.path.join(output_dir, 'selected_prediction.pdb')\n",
+    "with open(pred_output_path, 'w') as f:\n",
+    "  f.write(relaxed_pdb)\n",
+    "\n",
+    "\n",
+    "# --- Visualise the prediction & confidence ---\n",
+    "show_sidechains = True\n",
+    "def plot_plddt_legend():\n",
+    "  \"\"\"Plots the legend for pLDDT.\"\"\"\n",
+    "  thresh = [\n",
+    "            'Very low (pLDDT < 50)',\n",
+    "            'Low (70 > pLDDT > 50)',\n",
+    "            'Confident (90 > pLDDT > 70)',\n",
+    "            'Very high (pLDDT > 90)']\n",
+    "\n",
+    "  colors = [x[2] for x in PLDDT_BANDS]\n",
+    "\n",
+    "  plt.figure(figsize=(2, 2))\n",
+    "  for c in colors:\n",
+    "    plt.bar(0, 0, color=c)\n",
+    "  plt.legend(thresh, frameon=False, loc='center', fontsize=20)\n",
+    "  plt.xticks([])\n",
+    "  plt.yticks([])\n",
+    "  ax = plt.gca()\n",
+    "  ax.spines['right'].set_visible(False)\n",
+    "  ax.spines['top'].set_visible(False)\n",
+    "  ax.spines['left'].set_visible(False)\n",
+    "  ax.spines['bottom'].set_visible(False)\n",
+    "  plt.title('Model Confidence', fontsize=20, pad=20)\n",
+    "  return plt\n",
+    "\n",
+    "# Color the structure by per-residue pLDDT\n",
+    "color_map = {i: bands[2] for i, bands in enumerate(PLDDT_BANDS)}\n",
+    "view = py3Dmol.view(width=800, height=600)\n",
+    "view.addModelsAsFrames(to_visualize_pdb)\n",
+    "style = {'cartoon': {\n",
+    "    'colorscheme': {\n",
+    "        'prop': 'b',\n",
+    "        'map': color_map}\n",
+    "        }}\n",
+    "if show_sidechains:\n",
+    "  style['stick'] = {}\n",
+    "view.setStyle({'model': -1}, style)\n",
+    "view.zoomTo()\n",
+    "\n",
+    "grid = GridspecLayout(1, 2)\n",
+    "out = Output()\n",
+    "with out:\n",
+    "  view.show()\n",
+    "grid[0, 0] = out\n",
+    "\n",
+    "out = Output()\n",
+    "with out:\n",
+    "  plot_plddt_legend().show()\n",
+    "grid[0, 1] = out\n",
+    "\n",
+    "display.display(grid)\n",
+    "\n",
+    "# Display pLDDT and predicted aligned error (if output by the model).\n",
+    "if pae_outputs:\n",
+    "  num_plots = 2\n",
+    "else:\n",
+    "  num_plots = 1\n",
+    "\n",
+    "plt.figure(figsize=[8 * num_plots, 6])\n",
+    "plt.subplot(1, num_plots, 1)\n",
+    "plt.plot(plddts[best_model_name])\n",
+    "plt.title('Predicted LDDT')\n",
+    "plt.xlabel('Residue')\n",
+    "plt.ylabel('pLDDT')\n",
+    "\n",
+    "if num_plots == 2:\n",
+    "  plt.subplot(1, 2, 2)\n",
+    "  pae, max_pae = list(pae_outputs.values())[0]\n",
+    "  plt.imshow(pae, vmin=0., vmax=max_pae, cmap='Greens_r')\n",
+    "  plt.colorbar(fraction=0.046, pad=0.04)\n",
+    "  plt.title('Predicted Aligned Error')\n",
+    "  plt.xlabel('Scored residue')\n",
+    "  plt.ylabel('Aligned residue')\n",
+    "\n",
+    "# Save pLDDT and predicted aligned error (if it exists)\n",
+    "pae_output_path = os.path.join(output_dir, 'predicted_aligned_error.json')\n",
+    "if pae_outputs:\n",
+    "  # Save predicted aligned error in the same format as the AF EMBL DB\n",
+    "  rounded_errors = np.round(pae.astype(np.float64), decimals=1)\n",
+    "  indices = np.indices((len(rounded_errors), len(rounded_errors))) + 1\n",
+    "  indices_1 = indices[0].flatten().tolist()\n",
+    "  indices_2 = indices[1].flatten().tolist()\n",
+    "  pae_data = json.dumps([{\n",
+    "      'residue1': indices_1,\n",
+    "      'residue2': indices_2,\n",
+    "      'distance': rounded_errors.flatten().tolist(),\n",
+    "      'max_predicted_aligned_error': max_pae.item()\n",
+    "  }],\n",
+    "                        indent=None,\n",
+    "                        separators=(',', ':'))\n",
+    "  with open(pae_output_path, 'w') as f:\n",
+    "    f.write(pae_data)\n",
+    "\n",
+    "\n",
+    "# --- Download the predictions ---\n",
+    "!zip -q -r {output_dir}.zip {output_dir}\n",
+    "files.download(f'{output_dir}.zip')"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "id": "lUQAn5LYC5n4"
+   },
+   "source": [
+    "### Interpreting the prediction\n",
+    "\n",
+    "Please see the [AlphaFold methods paper](https://www.nature.com/articles/s41586-021-03819-2) and the [AlphaFold predictions of the human proteome paper](https://www.nature.com/articles/s41586-021-03828-1), as well as [our FAQ](https://alphafold.ebi.ac.uk/faq) on how to interpret AlphaFold predictions."
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "id": "jeb2z8DIA4om"
+   },
+   "source": [
+    "## FAQ & Troubleshooting\n",
+    "\n",
+    "\n",
+    "*   How do I get a predicted protein structure for my protein?\n",
+    "    *   Click on the _Connect_ button on the top right to get started.\n",
+    "    *   Paste the amino acid sequence of your protein (without any headers) into the “Enter the amino acid sequence to fold”.\n",
+    "    *   Run all cells in the Colab, either by running them individually (with the play button on the left side) or via _Runtime_ > _Run all._\n",
+    "    *   The predicted protein structure will be downloaded once all cells have been executed. Note: This can take minutes to hours - see below.\n",
+    "*   How long will this take?\n",
+    "    *   Downloading the AlphaFold source code can take up to a few minutes.\n",
+    "    *   Downloading and installing the third-party software can take up to a few minutes.\n",
+    "    *   The search against genetic databases can take minutes to hours.\n",
+    "    *   Running AlphaFold and generating the prediction can take minutes to hours, depending on the length of your protein and on which GPU-type Colab has assigned you.\n",
+    "*   My Colab no longer seems to be doing anything, what should I do?\n",
+    "    *   Some steps may take minutes to hours to complete.\n",
+    "    *   If nothing happens or if you receive an error message, try restarting your Colab runtime via _Runtime_ > _Restart runtime_.\n",
+    "    *   If this doesn’t help, try resetting your Colab runtime via _Runtime_ > _Factory reset runtime_.\n",
+    "*   How does this compare to the open-source version of AlphaFold?\n",
+    "    *   This Colab version of AlphaFold searches a selected portion of the BFD dataset and currently doesn’t use templates, so its accuracy is reduced in comparison to the full version of AlphaFold that is described in the [AlphaFold paper](https://doi.org/10.1038/s41586-021-03819-2) and [Github repo](https://github.com/deepmind/alphafold/) (the full version is available via the inference script).\n",
+    "*   What is a Colab?\n",
+    "    *   See the [Colab FAQ](https://research.google.com/colaboratory/faq.html).\n",
+    "*   I received a warning “Notebook requires high RAM”, what do I do?\n",
+    "    *   The resources allocated to your Colab vary. See the [Colab FAQ](https://research.google.com/colaboratory/faq.html) for more details.\n",
+    "    *   You can execute the Colab nonetheless.\n",
+    "*   I received an error “Colab CPU runtime not supported” or “No GPU/TPU found”, what do I do?\n",
+    "    *   Colab CPU runtime is not supported. Try changing your runtime via _Runtime_ > _Change runtime type_ > _Hardware accelerator_ > _GPU_.\n",
+    "    *   The type of GPU allocated to your Colab varies. See the [Colab FAQ](https://research.google.com/colaboratory/faq.html) for more details.\n",
+    "    *   If you receive “Cannot connect to GPU backend”, you can try again later to see if Colab allocates you a GPU.\n",
+    "    *   [Colab Pro](https://colab.research.google.com/signup) offers priority access to GPUs. \n",
+    "*   Does this tool install anything on my computer?\n",
+    "    *   No, everything happens in the cloud on Google Colab.\n",
+    "    *   At the end of the Colab execution a zip-archive with the obtained prediction will be automatically downloaded to your computer.\n",
+    "*   How should I share feedback and bug reports?\n",
+    "    *   Please share any feedback and bug reports as an [issue](https://github.com/deepmind/alphafold/issues) on Github.\n",
+    "\n",
+    "\n",
+    "## Related work\n",
+    "\n",
+    "Take a look at these Colab notebooks provided by the community (please note that these notebooks may vary from our validated AlphaFold system and we cannot guarantee their accuracy):\n",
+    "\n",
+    "*   The [ColabFold AlphaFold2 notebook](https://colab.research.google.com/github/sokrypton/ColabFold/blob/main/AlphaFold2.ipynb) by Sergey Ovchinnikov, Milot Mirdita and Martin Steinegger, which uses an API hosted at the Södinglab based on the MMseqs2 server ([Mirdita et al. 2019, Bioinformatics](https://academic.oup.com/bioinformatics/article/35/16/2856/5280135)) for the multiple sequence alignment creation.\n"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "id": "YfPhvYgKC81B"
+   },
+   "source": [
+    "# License and Disclaimer\n",
+    "\n",
+    "This is not an officially-supported Google product.\n",
+    "\n",
+    "This Colab notebook and other information provided is for theoretical modelling only, caution should be exercised in its use. It is provided ‘as-is’ without any warranty of any kind, whether expressed or implied. Information is not intended to be a substitute for professional medical advice, diagnosis, or treatment, and does not constitute medical or other professional advice.\n",
+    "\n",
+    "Copyright 2021 DeepMind Technologies Limited.\n",
+    "\n",
+    "\n",
+    "## AlphaFold Code License\n",
+    "\n",
+    "Licensed under the Apache License, Version 2.0 (the \"License\"); you may not use this file except in compliance with the License. You may obtain a copy of the License at https://www.apache.org/licenses/LICENSE-2.0.\n",
+    "\n",
+    "Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an \"AS IS\" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.\n",
+    "\n",
+    "## Model Parameters License\n",
+    "\n",
+    "The AlphaFold parameters are made available for non-commercial use only, under the terms of the Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) license. You can find details at: https://creativecommons.org/licenses/by-nc/4.0/legalcode\n",
+    "\n",
+    "\n",
+    "## Third-party software\n",
+    "\n",
+    "Use of the third-party software, libraries or code referred to in the [Acknowledgements section](https://github.com/deepmind/alphafold/#acknowledgements) in the AlphaFold README may be governed by separate terms and conditions or license provisions. Your use of the third-party software, libraries or code is subject to any such terms and you should check that you can comply with any applicable restrictions or terms and conditions before use.\n",
+    "\n",
+    "\n",
+    "## Mirrored Databases\n",
+    "\n",
+    "The following databases have been mirrored by DeepMind, and are available with reference to the following:\n",
+    "* UniRef90: v2021\\_03 (unmodified), by The UniProt Consortium, available under a [Creative Commons Attribution-NoDerivatives 4.0 International License](http://creativecommons.org/licenses/by-nd/4.0/).\n",
+    "* MGnify: v2019\\_05 (unmodified), by Mitchell AL et al., available free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use under [CC0 1.0 Universal (CC0 1.0) Public Domain Dedication](https://creativecommons.org/publicdomain/zero/1.0/).\n",
+    "* BFD: (modified), by Steinegger M. and Söding J., modified by DeepMind, available under a [Creative Commons Attribution-ShareAlike 4.0 International License](https://creativecommons.org/licenses/by/4.0/). See the Methods section of the [AlphaFold proteome paper](https://www.nature.com/articles/s41586-021-03828-1) for details."
+   ]
+  }
+ ],
+ "metadata": {
+  "accelerator": "GPU",
+  "colab": {
+   "collapsed_sections": [],
+   "name": "AlphaFold.ipynb"
+  },
+  "kernelspec": {
+   "display_name": "Python 3",
+   "name": "python3"
+  },
+  "language_info": {
+   "name": "python"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}