diff --git a/.gitignore b/.gitignore
index f11a3d572226b6953225d0b4229363abfb251c8b..df64a4dd4b6c5c044a19992b19158cd490e2267a 100644
--- a/.gitignore
+++ b/.gitignore
@@ -75,3 +75,4 @@ modules/gui/src/dngr.qrc.depends
/modules/bindings/tests/formatdb.log
/modules/mol/mm/src/settings.hh
*.img
+build
diff --git a/CHANGELOG.txt b/CHANGELOG.txt
index 25b14b9b54ef1d886a110ff3844c2f6960968fe1..34d26f217e4d214928ab51433e1d122d41d6310a 100644
--- a/CHANGELOG.txt
+++ b/CHANGELOG.txt
@@ -1,3 +1,37 @@
+Changes in Release 2.10.0
+--------------------------------------------------------------------------------
+
+ * Fixed a bug in Molck where atoms in unknown residues would not be cleaned up
+ with rm_unk_atoms=True.
+ * Changed default MolckSettings so that rm_unk_atoms defaults to True.
+ * Chain mapping updates:
+ * In a first step, groups of identical chains need to be indentified in the
+ reference structure. The default is sequence based clustering. Now this
+ can be set explicitely and the compare-structures/compare-ligand-structures
+ actions extract this information from the mmCIF entity record if the
+ structure is provided as mmCIF file.
+ * Model chains need to be assigned to any of these groups which is done
+ by maximum sequence identity upon alignment. Previous behavior: use
+ max sequence identity to force an assignment. New behavior: specify a
+ minimum sequence identity below which a model chain is considered
+ unassigned. The comparison actions use 70%.
+ * Add chain mapping method described by AF2-Multimer
+ (https://doi.org/10.1101/2021.10.04.463034). Available as
+ ChainMapper.GetAFMMapping.
+ * Remove "greedy_fast" strategies in ChainMapper.GetlDDTMapping\
+ ChainMapper.GetQSScoreMapping
+ * OMF updates:
+ * Construct assemblies
+ * Getters for residue numbers, backbone traces and occupancies
+ * OMF support in mmCIF writer
+ * Added details in documentation for Molck.
+ * add lDDTScorer.DRMSD - Distance RMSD that operates on distance differences.
+ * Remove custom boost configuration code . Use preferred way of boost provided
+ configuration files for newer cmake/boost versions.
+ * Silence CMake warnings
+ * Several bug fixes and improvements.
+
+
Changes in Release 2.9.3
--------------------------------------------------------------------------------
* Bugfix release to enable OpenStructure in Python 3.13
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 10371f7119900f6f65367545113e8b9b846e3243..6106690896aad5c6e2612c42f4f39d896cf72c3a 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -2,7 +2,7 @@
# Author: Marco Biasini
#-------------------------------------------------------------------------------
-cmake_minimum_required(VERSION 3.12.1 FATAL_ERROR)
+cmake_minimum_required(VERSION 3.22 FATAL_ERROR)
# Set CMake policies
# Behaviour of target_link_libraries, always link by full path. CMP0060 can
@@ -11,11 +11,31 @@ cmake_minimum_required(VERSION 3.12.1 FATAL_ERROR)
# manually forced CMake to the new scheme.
cmake_policy(SET CMP0060 NEW)
+if(CMAKE_VERSION VERSION_GREATER_EQUAL "3.31.0")
+ # See CMP0177 for more information
+ # To summarize: all paths given to the install command are normalized starting
+ # from cmake version 3.31. Starting from 3.31 you'll start to see warnings if
+ # you use the OLD behaviour but some paths would need normalization.
+ # The problem with ost: some of the paths that we give install look like:
+ # xyz/./bla. So its actually a good thing to run them through normalization
+ # which would give xyz/bla
+ cmake_policy(SET CMP0177 NEW)
+endif()
+
+if(CMAKE_VERSION VERSION_GREATER_EQUAL "3.30.0")
+ # See CMP0167 for more information
+ # to summarize: Starting from boost 1.70, boost comes with a package
+ # configuration file BoostConfig.cmake. Starting from cmake 3.30,
+ # this is the way to go and users get warned if the old FindBoost module
+ # gets used.
+ cmake_policy(SET CMP0167 NEW)
+endif()
+
project(OpenStructure CXX C)
set (CMAKE_EXPORT_COMPILE_COMMANDS 1)
set (OST_VERSION_MAJOR 2)
-set (OST_VERSION_MINOR 9)
-set (OST_VERSION_PATCH 3)
+set (OST_VERSION_MINOR 10)
+set (OST_VERSION_PATCH 0)
set (OST_VERSION_STRING ${OST_VERSION_MAJOR}.${OST_VERSION_MINOR}.${OST_VERSION_PATCH} )
set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${PROJECT_SOURCE_DIR}/cmake_support)
include(OST)
@@ -183,11 +203,22 @@ find_package(Python 3.6 REQUIRED COMPONENTS Interpreter Development)
# where Python modules live
set(PYTHON_MODULE_PATH "python${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}/site-packages/")
+set(_BOOST_MIN_VERSION 1.70)
+
if(BOOST_VERSION)
message(STATUS "forcing boost to version ${BOOST_VERSION}")
set(_BOOST_MIN_VERSION ${BOOST_VERSION})
endif()
-setup_boost()
+find_package(Boost ${_BOOST_MIN_VERSION}
+ COMPONENTS unit_test_framework
+ filesystem
+ system
+ iostreams
+ program_options
+ regex
+ thread
+ python
+ REQUIRED)
if (WIN32)
ADD_DEFINITIONS("-DBOOST_ALL_NO_LIB")
endif()
diff --git a/README.md b/README.md
index 18c02400450f4d22123cb554e9cb9085d5b79bc0..7cec77866605fa9affc5765b35805892714b78bf 100644
--- a/README.md
+++ b/README.md
@@ -21,20 +21,59 @@ making deployment easier. Deploying a docker image just needs a
docker pull which typically finishes in about a minute depending
on your local hardware and internet connection. Singularity
containers bootstrap from the docker container but must be built
-by the user. Detailed instructions can be found here:
+by the user.
-* Docker: [OpenStructure Docker Instructions](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/docker)
-* Singularity: [OpenStructure Singularity Instructions](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/singularity)
+### Docker
+
+For complete documentation on using Docker with OpenStructure,
+[click here](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/docker).
+This section provides a quick-start guide to help you get OpenStructure up and running using Docker.
+Most docker installations require you to add `sudo` in front of the docker commands.
+
+Get the latest Docker image from the OpenStructure registry:
+
+```
+docker pull registry.scicore.unibas.ch/schwede/openstructure:latest
+```
+
+And run a test script:
+
+```
+echo print\(\"Hello OST\"\) > test.py
+docker run --rm -v $(pwd):/home registry.scicore.unibas.ch/schwede/openstructure:latest test.py
+```
+### Singularity
+
+For complete documentation on using Singularity with OpenStructure,
+[click here](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/singularity).
+This section provides a quick-start guide to help you get OpenStructure up and running using Singularity.
+
+Building the singularity container requires root permissions:
+
+```
+wget https://git.scicore.unibas.ch/schwede/openstructure/-/raw/master/singularity/Singularity
+sudo singularity build ost.img Singularity
+```
+
+And run a test script:
+
+```
+echo print\(\"Hello OST\"\) > test.py
+singularity run --app OST ost.img test.py
+```
+
+### Build from source
OpenStructure is developed and tested across various Linux distributions.
-You can find detailed build instructions and a list of required dependencies here:
-https://openstructure.org/docs/install/
+You can find [detailed build instructions and a list of required dependencies
+in the online documentation](https://openstructure.org/docs/install/).
## Getting started
-The installation and container instructions will help you set up
-OpenStructure for scripting. Additionally, here are some advanced
-use cases worth highlighting.
+Once you have OpenStructure installed, check out the [online
+documentation](https://openstructure.org/docs/).
+
+Additionally, here are some advanced use cases worth highlighting.
### Benchmarking and Scoring
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index 3235e31d0eef2398ba318a8efc06b22da57cbb9d..9cd27342176077aa0cc3fa36f8744a8d5eda949d 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -20,15 +20,28 @@ nucleotide linking according to the component dictionary 4) removal of atoms
that are not defined for respective residues in the component dictionary. Except
step 1), every cleanup is logged and a report is available in the json outfile.
+Only polymers (protein and nucleic acids) of model and reference are considered
+for ligand binding sites. The mapping of possible reference/model chain
+assignments requires a preprocessing. In short: identical chains in the
+reference are grouped based on pairwise sequence identity
+(see --chem-group-seqid-thresh). Each model chain is assigned to
+one of these groups (see --chem-map-seqid-thresh param).
+To avoid spurious matches, only polymers of a certain length are considered
+in this matching procedure (see --min_pep_length/--min_nuc_length param).
+Shorter polymers are never mapped and do not contribute to scoring.
+
Ligands can be given as path to SDF files containing the ligand for both model
(--model-ligands/-ml) and reference (--reference-ligands/-rl). If omitted,
ligands are optionally detected from a structure file if it is given in mmCIF
format. This is based on "non-polymer" _entity.type annotation and the
respective entries must exist in the PDB component dictionary in order to get
-connectivity information. For example, receptor structure and ligand(s) are
-loaded from the same mmCIF file given as '-m'/'-r'. This does not work for
-structures provided in PDB format and an error is raised if ligands are not
-explitely given in SDF format.
+connectivity information. You can avoid the requirement of the PDB component
+dictionary by enabling --allow-heuristic-conn. In this case, connectivity
+is established through a distance based heuristic if the ligand is not found in
+the component dictionary. Be aware that this might be an issue in ligand
+matching.
+If you provide structures in PDB format, an error is raised if ligands are not
+explicitely given in SDF format.
Ligands undergo gentle processing where hydrogens are removed. Connectivity
is relevant for scoring. It is read directly from SDF input. If ligands are
@@ -47,19 +60,37 @@ keys:
the ligand SDF file(s). Otherwise, they will be the chain name, residue
number and insertion code of the ligand, separated by a dot.
* "reference_ligands": Same for reference ligands.
+ * "chem_groups": Groups of polypeptides/polynucleotides from reference that
+ are considered chemically equivalent. Predefined if the reference is an mmCIF
+ file or if "seqres"/"trg-seqres-mapping" are provided manually. Alignments
+ of structure to SEQRES are established using residue numbers in these cases
+ and matching structure one letter codes and SEQRES are enforced.
+ In case of a PDB reference without predefined SEQRES, groups are established
+ using clustering based on pairwise alignments. Chains within
+ "chem_group_seqid_thresh" are considered equivalent and alignments are
+ established using residue numbers or Needleman-Wunsch
+ (see "residue-number-alignments" flag)
+ You can derive stoichiometry from this. Contains only chains that are
+ considered in chain mapping, i.e. pass a size threshold (defaults: 6 for
+ peptides, 4 for nucleotides).
+ * "chem_mapping": List of same length as "chem_groups". Assigns model chains to
+ the respective chem group. Again, only contains chains that are considered
+ in chain mapping. That is 1) pass the same size threshold as for chem_groups
+ 2) can be aligned to any of the chem groups with a sequence identity
+ threshold that can be controlled by --chem-map-seqid-thresh.
+ * "mdl_chains_without_chem_mapping": Model chains that could be considered in
+ chain mapping, i.e. are long enough, but could not be mapped to any chem
+ group. Depends on --chem-map-seqid-thresh. A mapping for each model chain can
+ be enforced by setting it to 0.
* "status": SUCCESS if everything ran through. In case of failure, the only
content of the JSON output will be \"status\" set to FAILURE and an
additional key: "traceback".
* "ost_version": The OpenStructure version used for computation.
* "model_cleanup_log": Lists residues/atoms that have been removed in model
cleanup process.
- * "reference_cleanup_log": Same for reference.
- * "reference": Parameter provided for --reference/-r
- * "model": Parameter provided for --model/-m
- * "resnum_alignments": Parameter provided for --residue-number-alignment/-rna
- * "substructure_match": Parameter provided for --substructure-match/-sm
- * "coverage_delta": Parameter provided for --coverage-delta/-cd
- * "max_symmetries": Parameter provided for --max-symmetries/-ms
+ * "reference_cleanup_log": Same for reference.
+
+Additional keys represent input options.
Each score is opt-in and the respective results are available in three keys:
@@ -98,10 +129,10 @@ The following column is always available:
--by-model-ligand-output flag was set, this will be model ligand instead,
following the same rules.
-If lDDT-PLI was enabled with --lddt-pli, the following columns are added:
+If LDDT-PLI was enabled with --lddt-pli, the following columns are added:
* "lddt_pli", "lddt_pli_coverage" and "lddt_pli_(model|reference)_ligand"
- are the lDDT-PLI score result, the corresponding coverage and assigned model
+ are the LDDT-PLI score result, the corresponding coverage and assigned model
ligand (or reference ligand if the --by-model-ligand-output flag was set)
if an assignment was found, respectively, empty otherwise.
* "lddt_pli_unassigned" is empty if an assignment was found, otherwise it
@@ -111,7 +142,7 @@ If BiSyRMSD was enabled with --rmsd, the following columns are added:
* "rmsd", "rmsd_coverage". "lddt_lp" "bb_rmsd" and
"rmsd_(model|reference)_ligand" are the BiSyRMSD, the corresponding
- coverage, lDDT-LP, backbone RMSD and assigned model ligand (or reference
+ coverage, LDDT-LP, backbone RMSD and assigned model ligand (or reference
ligand if the --by-model-ligand-output flag was set) if an assignment
was found, respectively, empty otherwise.
* "rmsd_unassigned" is empty if an assignment was found, otherwise it
@@ -129,6 +160,7 @@ import traceback
import ost
from ost import io
+from ost.mol.alg import scoring_base
from ost.mol.alg import ligand_scoring_base
from ost.mol.alg import ligand_scoring_lddtpli
from ost.mol.alg import ligand_scoring_scrmsd
@@ -320,28 +352,28 @@ def _ParseArgs():
dest="lddt_pli",
default=False,
action="store_true",
- help=("Compute lDDT-PLI scores and store as key \"lddt_pli\"."))
+ help=("Compute LDDT-PLI scores and store as key \"lddt_pli\"."))
parser.add_argument(
"--lddt-pli-radius",
dest="lddt_pli_radius",
default=6.0,
type=float,
- help=("lDDT inclusion radius for lDDT-PLI."))
+ help=("LDDT inclusion radius for LDDT-PLI."))
parser.add_argument(
"--lddt-pli-add-mdl-contacts",
dest="lddt_pli_add_mdl_contacts",
default=True,
action="store_true",
- help=("Add model contacts when computing lDDT-PLI."))
+ help=("Add model contacts when computing LDDT-PLI."))
parser.add_argument(
"--no-lddt-pli-add-mdl-contacts",
dest="lddt_pli_add_mdl_contacts",
default=True,
action="store_false",
- help=("DO NOT add model contacts when computing lDDT-PLI."))
+ help=("DO NOT add model contacts when computing LDDT-PLI."))
# arguments relevant for rmsd
@@ -366,7 +398,7 @@ def _ParseArgs():
dest="lddt_lp_radius",
default=15.0,
type=float,
- help=("lDDT inclusion radius for lDDT-LP."))
+ help=("LDDT inclusion radius for LDDT-LP."))
parser.add_argument(
"-fbs",
@@ -386,6 +418,98 @@ def _ParseArgs():
help=("If more than that many isomorphisms exist for a target-ligand "
"pair, it will be ignored and reported as unassigned."))
+ parser.add_argument(
+ "--min-pep-length",
+ dest="min_pep_length",
+ default = 6,
+ type=int,
+ help=("Default: 6 - "
+ "Minimum length of a protein chain to be considered for being "
+ "part of a binding site.")
+ )
+
+ parser.add_argument(
+ "--min-nuc-length",
+ dest="min_nuc_length",
+ default = 4,
+ type=int,
+ help=("Default: 4 - "
+ "Minimum length of a NA chain to be considered for being "
+ "part of a binding site.")
+ )
+
+ parser.add_argument(
+ "--chem-group-seqid-thresh",
+ dest="chem_group_seqid_thresh",
+ type = float,
+ default = 95.,
+ help=("Default: 95 - Sequence identity threshold used to group "
+ "identical chains in reference structure in the chain mapping "
+ "step. The same threshold is applied to peptide and nucleotide "
+ "chains.")
+ )
+
+ parser.add_argument(
+ "--chem-map-seqid-thresh",
+ dest="chem_map_seqid_thresh",
+ type = float,
+ default = 70.,
+ help=("Default: 70 - Sequence identity threshold used to map model "
+ "chains to groups derived in the chem grouping step in chain "
+ "mapping. If set to 0., a mapping is enforced and each model "
+ "chain is assigned to the chem group with maximum sequence "
+ "identity. If larger than 0., a mapping only happens if the "
+ "respective model chain can be aligned to a chem group with the "
+ "specified sequence identity threshold AND if at least "
+ "min-pep-length/min-nuc-length residues are aligned. The same "
+ "threshold is applied to peptide and nucleotide chains.")
+ )
+
+ parser.add_argument(
+ "--seqres",
+ dest="seqres",
+ type = str,
+ default = None,
+ help=("Default: None - manually define chem groups by specifying path "
+ "to a fasta file. Each sequence in that file is considered a "
+ "reference sequence of a chem group. All polymer chains "
+ "in reference will be aligned to these sequences. This only works "
+ "if -rna/--residue-number-alignment is enabled and an error is raised "
+ "otherwise. "
+ "Additionally, you need to manually specify a mapping "
+ "of the polymer chains using trg-seqres-mapping and an error "
+ "is raised otherwise. The one letter codes in the structure must "
+ "exactly match the respective characters in seqres and an error "
+ "is raised if not.")
+ )
+
+ parser.add_argument(
+ "--trg-seqres-mapping",
+ nargs="+",
+ dest="trg_seqres_mapping",
+ default=None,
+ help=("Default: None - Maps each polymer chain in reference to a "
+ "sequence in *seqres*. Each mapping is a key:value pair "
+ "where key is the chain name in reference and value is the "
+ "sequence name in seqres. So let's say you have a homo-dimer "
+ "reference with chains \"A\" and \"B\"for which you provide a "
+ "seqres file containing one sequence with name \"1\". You can "
+ "specify this mapping with: --trg-seqres-mapping A:1 B:1")
+ )
+
+ parser.add_argument(
+ "--allow-heuristic-conn",
+ dest="allow_heuristic_conn",
+ default=False,
+ action="store_true",
+ help=("Default: False - Only relevant if ligands are extracted from "
+ "ref/mdl in mmCIF format. Connectivity in these cases is based "
+ "on the chemical component dictionary. If you enable this flag, "
+ "connectivity can be established by a distance based heuristic "
+ "if the ligand is not present in the component dictionary. This "
+ "might cause issues in ligand matching, i.e. graph matching.")
+ )
+
args = parser.parse_args()
if args.output is None:
args.output = "out.%s" % args.output_format
@@ -464,10 +588,16 @@ def _LoadStructureData(receptor_path,
ligand_path,
sformat = None,
bu_id = None,
- fault_tolerant = False):
+ fault_tolerant = False,
+ allow_heuristic_conn = False):
+ # thats the return variables
+ # the last two are only set in case of an mmCIF file
receptor = None
ligands = None
+ seqres = None
+ trg_seqres_mapping = None
+
receptor_format = _GetStructureFormat(receptor_path, sformat = sformat)
if receptor_format == "pdb":
@@ -478,21 +608,26 @@ def _LoadStructureData(receptor_path,
if bu_id is not None:
raise RuntimeError(f"Cannot specify biounit ({bu_id}) for receptor "
f"in PDB format ({receptor_path})")
- receptor = ligand_scoring_base.PDBPrep(receptor_path,
- fault_tolerant=fault_tolerant)
+ receptor = scoring_base.PDBPrep(receptor_path,
+ fault_tolerant=fault_tolerant)
ligands = _LoadLigands(ligand_path)
elif receptor_format == "mmcif":
if ligand_path is None:
- receptor, ligands = ligand_scoring_base.MMCIFPrep(receptor_path,
- biounit = bu_id,
- extract_nonpoly = True,
- fault_tolerant = fault_tolerant)
+ receptor, ligands, seqres, trg_seqres_mapping = \
+ scoring_base.MMCIFPrep(receptor_path,
+ biounit = bu_id,
+ extract_nonpoly = True,
+ fault_tolerant = fault_tolerant,
+ allow_heuristic_conn = allow_heuristic_conn,
+ extract_seqres_mapping=True)
else:
- receptor = ligand_scoring_base.MMCIFPrep(receptor_path,
- biounit = bu_id,
- extract_nonpoly = False,
- fault_tolerant = fault_tolerant)
+ receptor, seqres, trg_seqres_mapping = \
+ scoring_base.MMCIFPrep(receptor_path,
+ biounit = bu_id,
+ extract_nonpoly = False,
+ fault_tolerant = fault_tolerant,
+ extract_seqres_mapping=True)
ligands = _LoadLigands(ligand_path)
else:
raise RuntimeError("This should never happen")
@@ -500,10 +635,10 @@ def _LoadStructureData(receptor_path,
# assign filename as name to receptor
receptor.SetName(receptor_path)
- return (receptor, ligands)
-
+ return (receptor, ligands, seqres, trg_seqres_mapping)
-def _SetupLDDTPLIScorer(model, model_ligands, reference, reference_ligands, args):
+def _SetupLDDTPLIScorer(model, model_ligands, reference, reference_ligands, args,
+ seqres=None, trg_seqres_mapping=None):
return ligand_scoring_lddtpli.LDDTPLIScorer(model, reference,
model_ligands = model_ligands,
target_ligands = reference_ligands,
@@ -513,9 +648,18 @@ def _SetupLDDTPLIScorer(model, model_ligands, reference, reference_ligands, args
coverage_delta = args.coverage_delta,
lddt_pli_radius = args.lddt_pli_radius,
add_mdl_contacts = args.lddt_pli_add_mdl_contacts,
- max_symmetries = args.max_symmetries)
-
-def _SetupSCRMSDScorer(model, model_ligands, reference, reference_ligands, args):
+ max_symmetries = args.max_symmetries,
+ min_pep_length = args.min_pep_length,
+ min_nuc_length = args.min_nuc_length,
+ pep_seqid_thr = args.chem_group_seqid_thresh,
+ nuc_seqid_thr = args.chem_group_seqid_thresh,
+ mdl_map_pep_seqid_thr = args.chem_map_seqid_thresh,
+ mdl_map_nuc_seqid_thr = args.chem_map_seqid_thresh,
+ seqres=seqres,
+ trg_seqres_mapping=trg_seqres_mapping)
+
+def _SetupSCRMSDScorer(model, model_ligands, reference, reference_ligands, args,
+ seqres=None, trg_seqres_mapping=None):
return ligand_scoring_scrmsd.SCRMSDScorer(model, reference,
model_ligands = model_ligands,
target_ligands = reference_ligands,
@@ -526,9 +670,36 @@ def _SetupSCRMSDScorer(model, model_ligands, reference, reference_ligands, args)
bs_radius = args.radius,
lddt_lp_radius = args.lddt_lp_radius,
full_bs_search = args.full_bs_search,
- max_symmetries = args.max_symmetries)
+ max_symmetries = args.max_symmetries,
+ min_pep_length = args.min_pep_length,
+ min_nuc_length = args.min_nuc_length,
+ pep_seqid_thr = args.chem_group_seqid_thresh,
+ nuc_seqid_thr = args.chem_group_seqid_thresh,
+ mdl_map_pep_seqid_thr = args.chem_map_seqid_thresh,
+ mdl_map_nuc_seqid_thr = args.chem_map_seqid_thresh,
+ seqres=seqres,
+ trg_seqres_mapping=trg_seqres_mapping)
+
+def _Process(model, model_ligands, reference, reference_ligands, args,
+ seqres = None, trg_seqres_mapping = None):
+
+ # see if seqres/trg-seqres-mapping are set in args
+ # if yes, they're prioritized even if we have these values from
+ # the mmCIF file
+ if args.seqres is not None:
+ if args.trg_seqres_mapping is None:
+ raise RuntimeError("Must provide trg-seqres-mapping if seqres "
+ "is provided.")
+
+ if args.trg_seqres_mapping is not None:
+ if args.seqres is None:
+ raise RuntimeError("Must provide seqres if trg-seqres-mapping "
+ "is provided.")
+
+ if args.seqres is not None and args.trg_seqres_mapping is not None:
+ seqres = io.LoadSequenceList(args.seqres)
+ trg_seqres_mapping = {x.split(':')[0]: x.split(':')[1] for x in args.chain_mapping}
-def _Process(model, model_ligands, reference, reference_ligands, args):
out = dict()
@@ -542,12 +713,14 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
if args.lddt_pli:
lddtpli_scorer = _SetupLDDTPLIScorer(model, model_ligands,
reference, reference_ligands,
- args)
+ args, seqres=seqres,
+ trg_seqres_mapping=trg_seqres_mapping)
if args.rmsd:
scrmsd_scorer = _SetupSCRMSDScorer(model, model_ligands,
reference, reference_ligands,
- args)
+ args, seqres=seqres,
+ trg_seqres_mapping=trg_seqres_mapping)
# basic info on ligands only requires baseclass functionality
# doesn't matter which scorer we use
@@ -561,7 +734,8 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
# just create SCRMSD scorer to fill basic ligand info
scorer = _SetupSCRMSDScorer(model, model_ligands,
reference, reference_ligands,
- args)
+ args, seqres=seqres,
+ trg_seqres_mapping=trg_seqres_mapping)
####################################
# Extract / Map ligand information #
@@ -617,7 +791,7 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
##################
if args.lddt_pli:
- LogScript("Computing lDDT-PLI scores")
+ LogScript("Computing LDDT-PLI scores")
out["lddt_pli"] = dict()
out["lddt_pli"]["assigned_scores"] = list()
for lig_pair in lddtpli_scorer.assignment:
@@ -761,15 +935,12 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
"reference_ligand": target_key,
"reason": reason})
- # add cleanup logs and parameters relevant for reproducibility
- out["model"] = args.model
- out["reference"] = args.reference
+ # add info relevant for chain mapping and cleanup
+ out["chem_groups"] = scorer._chain_mapper.chem_groups
+ out["chem_mapping"] = scorer._chem_mapping
+ out["mdl_chains_without_chem_mapping"] = scorer._mdl_chains_without_chem_mapping
out["model_cleanup_log"] = scorer.model_cleanup_log
out["reference_cleanup_log"] = scorer.target_cleanup_log
- out["resnum_alignments"] = scorer.resnum_alignments
- out["substructure_match"] = scorer.substructure_match
- out["coverage_delta"] = scorer.coverage_delta
- out["max_symmetries"] = scorer.max_symmetries
return out
@@ -857,21 +1028,58 @@ def _Main():
# Load structures
LogScript("Loading data")
LogInfo("Loading reference data")
- reference, reference_ligands = _LoadStructureData(args.reference,
- args.reference_ligands,
- sformat = args.reference_format,
- bu_id = args.reference_biounit,
- fault_tolerant = args.fault_tolerant)
+ reference, reference_ligands, seqres, trg_seqres_mapping = \
+ _LoadStructureData(args.reference,
+ args.reference_ligands,
+ sformat = args.reference_format,
+ bu_id = args.reference_biounit,
+ fault_tolerant = args.fault_tolerant,
+ allow_heuristic_conn = args.allow_heuristic_conn)
LogInfo("Loading model data")
- model, model_ligands = _LoadStructureData(args.model,
- args.model_ligands,
- sformat = args.model_format,
- bu_id = args.model_biounit,
- fault_tolerant = args.fault_tolerant)
-
- out = _Process(model, model_ligands, reference, reference_ligands, args)
-
+ model, model_ligands, _, _ = _LoadStructureData(args.model,
+ args.model_ligands,
+ sformat = args.model_format,
+ bu_id = args.model_biounit,
+ fault_tolerant = args.fault_tolerant,
+ allow_heuristic_conn = args.allow_heuristic_conn)
+
+ out = _Process(model, model_ligands, reference, reference_ligands, args,
+ seqres = seqres, trg_seqres_mapping = trg_seqres_mapping)
+
+ # append input arguments
+ out["model"] = args.model
+ out["reference"] = args.reference
+ out["model-biounit"] = args.model_biounit
+ out["reference-biounit"] = args.reference_biounit
+ out["fault-tolerant"] = args.fault_tolerant
+ out["residue-number-alignment"] = args.residue_number_alignment
+ out["substructure-match"] = args.substructure_match
+ out["coverage-delta"] = args.coverage_delta
+ out["max-symmetries"] = args.max_symmetries
+ out["min-pep-length"] = args.min_pep_length
+ out["min-nuc-length"] = args.min_nuc_length
+ out["chem-group-seqid-thresh"] = args.chem_group_seqid_thresh
+ out["chem-map-seqid-thresh"] = args.chem_map_seqid_thresh
+ out["seqres"] = args.seqres
+ if args.trg_seqres_mapping:
+ tmp = {x.split(':')[0]: x.split(':')[1] for x in args.trg_seqres_mapping}
+ out["trg_seqres_mapping"] = tmp
+ else:
+ out["trg_seqres_mapping"] = None
+ out["allow_heuristic_conn"] = args.allow_heuristic_conn
+
+ # only add lddtpli if actually computed
+ if args.lddt_pli:
+ out["lddt-pli-radius"] = args.lddt_pli_radius
+ out["lddt-pli-add-mdl-contacts"] = args.lddt_pli_add_mdl_contacts
+ # same for rmsd
+ if args.rmsd:
+ out["radius"] = args.radius
+ out["lddt-lp-radius"] = args.lddt_lp_radius
+ out["full-bs-search"] = args.full_bs_search
+
+ # finalize
out["ost_version"] = ost.__version__
out["status"] = "SUCCESS"
if args.output_format == "json":
diff --git a/actions/ost-compare-structures b/actions/ost-compare-structures
index 9fc39ace572f4f3dccd27dbb030dae18218703c7..57b8e9fbd4fc8818775cbbd0a44227ff1c69f188 100644
--- a/actions/ost-compare-structures
+++ b/actions/ost-compare-structures
@@ -17,20 +17,37 @@ Loads the structures and performs basic cleanup:
The cleaned structures are optionally dumped using -d/--dump-structures
Output is written in JSON format (default: out.json). In case of no additional
-options, this is a dictionary with 8 keys describing model/reference comparison:
+options, this is a dictionary with the following keys describing model/reference
+comparison:
* "reference_chains": Chain names of reference
* "model_chains": Chain names of model
* "chem_groups": Groups of polypeptides/polynucleotides from reference that
- are considered chemically equivalent. You can derive stoichiometry from this.
- Contains only chains that are considered in chain mapping, i.e. pass a
- size threshold (defaults: 6 for peptides, 4 for nucleotides).
+ are considered chemically equivalent. Predefined if the reference is an mmCIF
+ file or if "seqres"/"trg-seqres-mapping" are provided manually. Alignments
+ of structure to SEQRES are established using residue numbers in these cases
+ and matching structure one letter codes and SEQRES are enforced.
+ In case of a PDB reference without predefined SEQRES, groups are established
+ using clustering based on pairwise alignments. Chains within
+ "chem_group_seqid_thresh" are considered equivalent and alignments are
+ established using residue numbers or Needleman-Wunsch
+ (see "residue-number-alignments" flag)
+ You can derive stoichiometry from this. Contains only chains that are
+ considered in chain mapping, i.e. pass a size threshold (defaults: 6 for
+ peptides, 4 for nucleotides).
* "chem_mapping": List of same length as "chem_groups". Assigns model chains to
the respective chem group. Again, only contains chains that are considered
- in chain mapping.
+ in chain mapping. That is 1) pass the same size threshold as for chem_groups
+ 2) can be aligned to any of the chem groups with a sequence identity
+ threshold that can be controlled by --chem-map-seqid-thresh.
+ * "mdl_chains_without_chem_mapping": Model chains that could be considered in
+ chain mapping, i.e. are long enough, but could not be mapped to any chem
+ group. Depends on --chem-map-seqid-thresh. A mapping for each model chain can
+ be enforced by setting it to 0.
* "chain_mapping": A dictionary with reference chain names as keys and the
mapped model chain names as values. Missing chains are either not mapped
- (but present in "chem_groups", "chem_mapping") or were not considered in
+ (but present in "chem_groups", "chem_mapping"), were not mapped to any chem
+ group (present in "mdl_chains_without_chem_mapping") or were not considered in
chain mapping (short peptides etc.)
* "aln": Pairwise sequence alignment for each pair of mapped chains in fasta
format.
@@ -43,26 +60,9 @@ options, this is a dictionary with 8 keys describing model/reference comparison:
* "status": SUCCESS if everything ran through. In case of failure, the only
content of the JSON output will be \"status\" set to FAILURE and an
additional key: "traceback".
+ * "ost_version": The OpenStructure version used for computation.
-The following additional keys store relevant input parameters to reproduce
-results:
-
- * "model"
- * "reference"
- * "fault_tolerant"
- * "model_biounit"
- * "reference_biounit"
- * "residue_number_alignment"
- * "enforce_consistency"
- * "cad_exec"
- * "usalign_exec"
- * "lddt_no_stereochecks"
- * "min_pep_length"
- * "min_nuc_length"
- * "lddt_add_mdl_contacts"
- * "lddt_inclusion_radius"
- * "dockq_capri_peptide"
- * "ost_version"
+Additional keys represent input options.
The pairwise sequence alignments are computed with Needleman-Wunsch using
BLOSUM62 (NUC44 for nucleotides). Many benchmarking scenarios preprocess the
@@ -71,7 +71,7 @@ enabling -rna/--residue-number-alignment is recommended.
Each score is opt-in and can be enabled with optional arguments.
-Example to compute global and per-residue lDDT values as well as QS-score:
+Example to compute global and per-residue LDDT values as well as QS-score:
ost compare-structures -m model.pdb -r reference.cif --lddt --local-lddt \
--qs-score
@@ -91,6 +91,7 @@ import math
import ost
from ost import io
from ost.mol.alg import scoring
+from ost.mol.alg import scoring_base
def _ParseArgs():
parser = argparse.ArgumentParser(description = __doc__,
@@ -225,9 +226,9 @@ def _ParseArgs():
dest="lddt",
default=False,
action="store_true",
- help=("Compute global lDDT score with default parameterization and "
+ help=("Compute global LDDT score with default parameterization and "
"store as key \"lddt\". Stereochemical irregularities affecting "
- "lDDT are reported as keys \"model_clashes\", "
+ "LDDT are reported as keys \"model_clashes\", "
"\"model_bad_bonds\", \"model_bad_angles\" and the respective "
"reference counterparts."))
@@ -236,13 +237,13 @@ def _ParseArgs():
dest="local_lddt",
default=False,
action="store_true",
- help=("Compute per-residue lDDT scores with default parameterization "
+ help=("Compute per-residue LDDT scores with default parameterization "
"and store as key \"local_lddt\". Score for each residue is "
"accessible by key <chain_name>.<resnum>.<resnum_inscode>. "
"Residue with number 42 in chain X can be extracted with: "
"data[\"local_lddt\"][\"X.42.\"]. If there is an insertion "
"code, lets say A, the residue key becomes \"X.42.A\". "
- "Stereochemical irregularities affecting lDDT are reported as "
+ "Stereochemical irregularities affecting LDDT are reported as "
"keys \"model_clashes\", \"model_bad_bonds\", "
"\"model_bad_angles\" and the respective reference "
"counterparts. Atoms specified in there follow the following "
@@ -253,7 +254,7 @@ def _ParseArgs():
dest="aa_local_lddt",
default=False,
action="store_true",
- help=("Compute per-atom lDDT scores with default parameterization "
+ help=("Compute per-atom LDDT scores with default parameterization "
"and store as key \"aa_local_lddt\". Score for each atom is "
"accessible by key "
"<chain_name>.<resnum>.<resnum_inscode>.<aname>. "
@@ -261,7 +262,7 @@ def _ParseArgs():
"extracted with: data[\"aa_local_lddt\"][\"X.42..CA\"]. "
"If there is a residue insertion code, lets say A, the atom key "
"becomes \"X.42.A.CA\". "
- "Stereochemical irregularities affecting lDDT are reported as "
+ "Stereochemical irregularities affecting LDDT are reported as "
"keys \"model_clashes\", \"model_bad_bonds\", "
"\"model_bad_angles\" and the respective reference "
"counterparts. Atoms specified in there follow the following "
@@ -272,8 +273,8 @@ def _ParseArgs():
dest="bb_lddt",
default=False,
action="store_true",
- help=("Compute global lDDT score with default parameterization and "
- "store as key \"bb_lddt\". lDDT in this case is only computed on "
+ help=("Compute global LDDT score with default parameterization and "
+ "store as key \"bb_lddt\". LDDT in this case is only computed on "
"backbone atoms: CA for peptides and C3' for nucleotides"))
parser.add_argument(
@@ -281,8 +282,8 @@ def _ParseArgs():
dest="bb_local_lddt",
default=False,
action="store_true",
- help=("Compute per-residue lDDT scores with default parameterization "
- "and store as key \"bb_local_lddt\". lDDT in this case is only "
+ help=("Compute per-residue LDDT scores with default parameterization "
+ "and store as key \"bb_local_lddt\". LDDT in this case is only "
"computed on backbone atoms: CA for peptides and C3' for "
"nucleotides. Per-residue scores are accessible as described for "
"local_lddt."))
@@ -292,7 +293,7 @@ def _ParseArgs():
dest="ilddt",
default=False,
action="store_true",
- help=("Compute global lDDT score which is solely based on inter-chain "
+ help=("Compute global LDDT score which is solely based on inter-chain "
"contacts and store as key \"ilddt\". Same stereochemical "
"irregularities as for lddt apply."))
@@ -509,7 +510,7 @@ def _ParseArgs():
"transformation matrix that superposes model onto reference, "
"\"rigid_chain_mapping\": equivalent of \"chain_mapping\" which "
"is used for rigid scores (optimized for RMSD instead of "
- "QS-score/lDDT)."))
+ "QS-score/LDDT)."))
parser.add_argument(
"--patch-scores",
@@ -544,7 +545,7 @@ def _ParseArgs():
dest="lddt_no_stereochecks",
default=False,
action="store_true",
- help=("Disable stereochecks for lDDT computation"))
+ help=("Disable stereochecks for LDDT computation"))
parser.add_argument(
"--n-max-naive",
@@ -630,7 +631,7 @@ def _ParseArgs():
dest="lddt_add_mdl_contacts",
default=False,
action="store_true",
- help=("Only using contacts in lDDT that "
+ help=("Only using contacts in LDDT that "
"are within a certain distance threshold in the "
"reference does not penalize for added model "
"contacts. If set to True, this flag will also "
@@ -645,8 +646,67 @@ def _ParseArgs():
dest="lddt_inclusion_radius",
type = float,
default=15.0,
- help=("Passed to lDDT scorer. Affects all lDDT scores but not "
+ help=("Passed to LDDT scorer. Affects all LDDT scores but not "
"chain mapping."))
+
+ parser.add_argument(
+ "--chem-group-seqid-thresh",
+ dest="chem_group_seqid_thresh",
+ type = float,
+ default = 95.,
+ help=("Default: 95 - Sequence identity threshold used to group "
+ "identical chains in reference structure in the chain mapping "
+ "step. The same threshold is applied to peptide and nucleotide "
+ "chains.")
+ )
+
+ parser.add_argument(
+ "--chem-map-seqid-thresh",
+ dest="chem_map_seqid_thresh",
+ type = float,
+ default = 70.,
+ help=("Default: 70 - Sequence identity threshold used to map model "
+ "chains to groups derived in the chem grouping step in chain "
+ "mapping. If set to 0., a mapping is enforced and each model "
+ "chain is assigned to the chem group with maximum sequence "
+ "identity. If larger than 0., a mapping only happens if the "
+ "respective model chain can be aligned to a chem group with the "
+ "specified sequence identity threshold AND if at least "
+ "min-pep-length/min-nuc-length residues are aligned. The same "
+ "threshold is applied to peptide and nucleotide chains.")
+ )
+
+ parser.add_argument(
+ "--seqres",
+ dest="seqres",
+ type = str,
+ default = None,
+ help=("Default: None - manually define chem groups by specifying path "
+ "to a fasta file. Each sequence in that file is considered a "
+ "reference sequence of a chem group. All polymer chains "
+ "in reference will be aligned to these sequences. This only works "
+ "if -rna/--residue-number-alignment is enabled and an error is raised "
+ "otherwise. "
+ "Additionally, you need to manually specify a mapping "
+ "of the polymer chains using trg-seqres-mapping and an error "
+ "is raised otherwise. The one letter codes in the structure must "
+ "exactly match the respective characters in seqres and an error "
+ "is raised if not.")
+ )
+
+ parser.add_argument(
+ "--trg-seqres-mapping",
+ nargs="+",
+ dest="trg_seqres_mapping",
+ default=None,
+ help=("Default: None - Maps each polymer chain in reference to a "
+ "sequence in *seqres*. Each mapping is a key:value pair "
+ "where key is the chain name in reference and value is the "
+ "sequence name in seqres. So let's say you have a homo-dimer "
+ "reference with chains \"A\" and \"B\"for which you provide a "
+ "seqres file containing one sequence with name \"1\". You can "
+ "specify this mapping with: --trg-seqres-mapping A:1 B:1")
+ )
return parser.parse_args()
@@ -702,34 +762,33 @@ def _LoadStructure(structure_path, sformat, fault_tolerant, bu_id):
The returned structure has structure_path attached as structure name
"""
+ # thats the return variables
+ # the last two are only set in case of an mmCIF file
+ entity = None
+ seqres = None
+ trg_seqres_mapping = None
+
# increase loglevel, as we would pollute the info log with weird stuff
ost.PushVerbosityLevel(ost.LogLevel.Error)
# Load the structure
if sformat == "mmcif":
- if bu_id is not None:
- cif_entity, cif_seqres, cif_info = \
- io.LoadMMCIF(structure_path, info=True, seqres=True,
- fault_tolerant=fault_tolerant)
- for biounit in cif_info.biounits:
- if biounit.id == bu_id:
- entity = ost.mol.alg.CreateBU(cif_entity, biounit)
- break
- else:
- raise RuntimeError(f"No biounit found with ID '{bu_id}'.")
- else:
- entity = io.LoadMMCIF(structure_path,
- fault_tolerant = fault_tolerant)
+ # from mmCIF we can get seqres and trg_seqres_mapping
+ entity, seqres, trg_seqres_mapping = \
+ scoring_base.MMCIFPrep(structure_path,
+ fault_tolerant=fault_tolerant,
+ biounit=bu_id,
+ extract_seqres_mapping=True)
if len(entity.residues) == 0:
raise Exception(f"No residues found in file: {structure_path}")
else:
- entity = io.LoadPDB(structure_path, fault_tolerant = fault_tolerant)
+ entity = scoring_base.PDBPrep(structure_path, fault_tolerant = fault_tolerant)
if len(entity.residues) == 0:
raise Exception(f"No residues found in file: {structure_path}")
# restore old loglevel and return
ost.PopVerbosityLevel()
entity.SetName(structure_path)
- return entity
+ return (entity, seqres, trg_seqres_mapping)
def _DumpStructure(entity, structure_path, sformat):
if sformat == "mmcif":
@@ -744,22 +803,48 @@ def _AlnToFastaStr(aln):
s2 = aln.GetSequence(1)
return f">reference:{s1.name}\n{str(s1)}\n>model:{s2.name}\n{str(s2)}"
-def _GetInconsistentResidues(alns):
+def _GetInconsistentResidues(alns, ref, mdl):
lst = list()
for aln in alns:
+
+ ref_ch = ref.FindChain(aln.GetSequence(0).GetName())
+ mdl_ch = mdl.FindChain(aln.GetSequence(1).GetName())
+
+ if not ref_ch.IsValid():
+ raise RuntimeError("ref lacks requested chain in _GetInconsistentResidues")
+
+ if not mdl_ch.IsValid():
+ raise RuntimeError("mdl lacks requested chain in _GetInconsistentResidues")
+
+ if len(aln.GetSequence(0).GetGaplessString()) != ref_ch.GetResidueCount():
+ raise RuntimeError("aln/chain mismatch in _GetAlignedResidues")
+ if len(aln.GetSequence(1).GetGaplessString()) != mdl_ch.GetResidueCount():
+ raise RuntimeError("aln/chain mismatch in _GetAlignedResidues")
+
+ ref_res = ref_ch.residues
+ mdl_res = mdl_ch.residues
+
+ ref_res_idx = 0
+ mdl_res_idx = 0
+
for col in aln:
- r1 = col.GetResidue(0)
- r2 = col.GetResidue(1)
- if r1.IsValid() and r2.IsValid() and r1.GetName() != r2.GetName():
- ch_1 = r1.GetChain().name
- num_1 = r1.number.num
- ins_code_1 = r1.number.ins_code.strip("\u0000")
- id_1 = f"{ch_1}.{num_1}.{ins_code_1}"
- ch_2 = r2.GetChain().name
- num_2 = r2.number.num
- ins_code_2 = r2.number.ins_code.strip("\u0000")
- id_2 = f"{ch_2}.{num_2}.{ins_code_2}"
- lst.append(f"{id_1}-{id_2}")
+ if col[0] != '-' and col[1] != '-':
+ r1 = ref_res[ref_res_idx]
+ r2 = mdl_res[mdl_res_idx]
+ if r1.IsValid() and r2.IsValid() and r1.GetName() != r2.GetName():
+ ch_1 = r1.GetChain().name
+ num_1 = r1.number.num
+ ins_code_1 = r1.number.ins_code.strip("\u0000")
+ id_1 = f"{ch_1}.{num_1}.{ins_code_1}"
+ ch_2 = r2.GetChain().name
+ num_2 = r2.number.num
+ ins_code_2 = r2.number.ins_code.strip("\u0000")
+ id_2 = f"{ch_2}.{num_2}.{ins_code_2}"
+ lst.append(f"{id_1}-{id_2}")
+ if col[0] != '-':
+ ref_res_idx += 1
+ if col[1] != '-':
+ mdl_res_idx += 1
return lst
def _LocalScoresToJSONDict(score_dict):
@@ -805,29 +890,52 @@ def _PatchScoresToJSONList(interface_dict, score_dict):
json_list.append(_RoundOrNone(item))
return json_list
-def _GetAlignedResidues(aln):
+def _GetAlignedResidues(aln, ref, mdl):
aligned_residues = list()
for a in aln:
mdl_lst = list()
ref_lst = list()
+
+ ref_ch = ref.FindChain(a.GetSequence(0).GetName())
+ mdl_ch = mdl.FindChain(a.GetSequence(1).GetName())
+
+ if not ref_ch.IsValid():
+ raise RuntimeError("ref lacks requested chain in _GetAlignedResidues")
+
+ if not mdl_ch.IsValid():
+ raise RuntimeError("mdl lacks requested chain in _GetAlignedResidues")
+
+ if len(a.GetSequence(0).GetGaplessString()) != ref_ch.GetResidueCount():
+ raise RuntimeError("aln/chain mismatch in _GetAlignedResidues")
+ if len(a.GetSequence(1).GetGaplessString()) != mdl_ch.GetResidueCount():
+ raise RuntimeError("aln/chain mismatch in _GetAlignedResidues")
+
+ ref_res = ref_ch.residues
+ mdl_res = mdl_ch.residues
+
+ ref_res_idx = 0
+ mdl_res_idx = 0
+
for c in a:
- mdl_r = c.GetResidue(1)
- ref_r = c.GetResidue(0)
- if mdl_r.IsValid():
+ if c[1] != '-':
+ mdl_r = mdl_res[mdl_res_idx]
olc = mdl_r.one_letter_code
num = mdl_r.GetNumber().num
ins_code = mdl_r.GetNumber().ins_code.strip("\u0000")
mdl_lst.append({"olc": olc,
"num": f"{num}.{ins_code}"})
+ mdl_res_idx += 1
else:
mdl_lst.append(None)
- if ref_r.IsValid():
+ if c[0] != '-':
+ ref_r = ref_res[ref_res_idx]
olc = ref_r.one_letter_code
num = ref_r.GetNumber().num
ins_code = ref_r.GetNumber().ins_code.strip("\u0000")
ref_lst.append({"olc": olc,
"num": f"{num}.{ins_code}"})
+ ref_res_idx += 1
else:
ref_lst.append(None)
@@ -840,12 +948,30 @@ def _GetAlignedResidues(aln):
"reference": ref_dct})
return aligned_residues
-def _Process(model, reference, args, model_format, reference_format):
+def _Process(model, reference, args, model_format, reference_format,
+ seqres=None, trg_seqres_mapping=None):
mapping = None
if args.chain_mapping is not None:
mapping = {x.split(':')[0]: x.split(':')[1] for x in args.chain_mapping}
+ # see if seqres/trg-seqres-mapping are set in args
+ # if yes, they're prioritized even if we have these values from
+ # the mmCIF file
+ if args.seqres is not None:
+ if args.trg_seqres_mapping is None:
+ raise RuntimeError("Must provide trg-seqres-mapping if seqres "
+ "is provided.")
+
+ if args.trg_seqres_mapping is not None:
+ if args.seqres is None:
+ raise RuntimeError("Must provide seqres if trg-seqres-mapping "
+ "is provided.")
+
+ if args.seqres is not None and args.trg_seqres_mapping is not None:
+ seqres = io.LoadSequenceList(args.seqres)
+ trg_seqres_mapping = {x.split(':')[0]: x.split(':')[1] for x in args.chain_mapping}
+
scorer = scoring.Scorer(model, reference,
resnum_alignments = args.residue_number_alignment,
cad_score_exec = args.cad_exec,
@@ -858,9 +984,15 @@ def _Process(model, reference, args, model_format, reference_format):
min_nuc_length = args.min_nuc_length,
lddt_add_mdl_contacts = args.lddt_add_mdl_contacts,
dockq_capri_peptide = args.dockq_capri_peptide,
- lddt_inclusion_radius = args.lddt_inclusion_radius)
-
- ir = _GetInconsistentResidues(scorer.aln)
+ lddt_inclusion_radius = args.lddt_inclusion_radius,
+ pep_seqid_thr = args.chem_group_seqid_thresh,
+ nuc_seqid_thr = args.chem_group_seqid_thresh,
+ mdl_map_pep_seqid_thr = args.chem_map_seqid_thresh,
+ mdl_map_nuc_seqid_thr = args.chem_map_seqid_thresh,
+ seqres = seqres,
+ trg_seqres_mapping = trg_seqres_mapping)
+
+ ir = _GetInconsistentResidues(scorer.aln, scorer.target, scorer.model)
if len(ir) > 0 and args.enforce_consistency:
raise RuntimeError(f"Inconsistent residues observed: {' '.join(ir)}")
@@ -869,18 +1001,23 @@ def _Process(model, reference, args, model_format, reference_format):
out["model_chains"] = [ch.GetName() for ch in scorer.model.chains]
out["chem_groups"] = scorer.chain_mapper.chem_groups
out["chem_mapping"] = scorer.mapping.chem_mapping
+ out["mdl_chains_without_chem_mapping"] = \
+ scorer.mapping.mdl_chains_without_chem_mapping
out["chain_mapping"] = scorer.mapping.GetFlatMapping()
out["aln"] = [_AlnToFastaStr(aln) for aln in scorer.aln]
out["inconsistent_residues"] = ir
if args.dump_aligned_residues:
- out["aligned_residues"] = _GetAlignedResidues(scorer.aln)
+ out["aligned_residues"] = _GetAlignedResidues(scorer.aln, scorer.target,
+ scorer.model)
if args.dump_pepnuc_alns:
out["pepnuc_aln"] = [_AlnToFastaStr(aln) for aln in scorer.pepnuc_aln]
if args.dump_pepnuc_aligned_residues:
- out["pepnuc_aligned_residues"] = _GetAlignedResidues(scorer.pepnuc_aln)
+ out["pepnuc_aligned_residues"] = _GetAlignedResidues(scorer.pepnuc_aln,
+ scorer.pepnuc_target,
+ scorer.pepnuc_model)
if args.lddt:
out["lddt"] = _RoundOrNone(scorer.lddt)
@@ -1045,17 +1182,19 @@ def _Main():
"this is the case.")
reference_format = _GetStructureFormat(args.reference,
sformat=args.reference_format)
- reference = _LoadStructure(args.reference,
- sformat=reference_format,
- bu_id=args.reference_biounit,
- fault_tolerant = args.fault_tolerant)
+ reference, seqres, trg_seqres_mapping = _LoadStructure(args.reference,
+ sformat=reference_format,
+ bu_id=args.reference_biounit,
+ fault_tolerant = args.fault_tolerant)
model_format = _GetStructureFormat(args.model,
sformat=args.model_format)
- model = _LoadStructure(args.model,
- sformat=model_format,
- bu_id=args.model_biounit,
- fault_tolerant = args.fault_tolerant)
- out = _Process(model, reference, args, model_format, reference_format)
+ model,_,_ = _LoadStructure(args.model,
+ sformat=model_format,
+ bu_id=args.model_biounit,
+ fault_tolerant = args.fault_tolerant)
+
+ out = _Process(model, reference, args, model_format, reference_format,
+ seqres=seqres, trg_seqres_mapping=trg_seqres_mapping)
# append input arguments
out["model"] = args.model
@@ -1073,6 +1212,12 @@ def _Main():
out["lddt_add_mdl_contacts"] = args.lddt_add_mdl_contacts
out["lddt_inclusion_radius"] = args.lddt_inclusion_radius
out["dockq_capri_peptide"] = args.dockq_capri_peptide
+ out["seqres"] = args.seqres
+ if args.trg_seqres_mapping:
+ tmp = {x.split(':')[0]: x.split(':')[1] for x in args.trg_seqres_mapping}
+ out["trg_seqres_mapping"] = tmp
+ else:
+ out["trg_seqres_mapping"] = None
out["ost_version"] = ost.__version__
out["status"] = "SUCCESS"
with open(args.output, 'w') as fh:
diff --git a/cmake_support/OST.cmake b/cmake_support/OST.cmake
index 3456bc0dc3eec871c172798e790f33fc00744d36..44591345781fb9cf6320660777bd135fe3041066 100644
--- a/cmake_support/OST.cmake
+++ b/cmake_support/OST.cmake
@@ -122,7 +122,6 @@ macro(copy_if_different FROM_DIR TO_DIR FILES TARGETS TARGET)
endif()
file(MAKE_DIRECTORY ${TO_DIR})
add_custom_command(TARGET "${TARGET}" PRE_BUILD
- DEPENDS ${FROM}
COMMAND ${CMAKE_COMMAND} -E copy_if_different ${FROM} ${TO})
endforeach()
endmacro()
@@ -323,13 +322,8 @@ macro(executable)
if (UNIX AND NOT APPLE)
set_target_properties(${_ARG_NAME} PROPERTIES LINK_SEARCH_START_STATIC TRUE)
set_target_properties(${_ARG_NAME} PROPERTIES LINK_SEARCH_END_STATIC TRUE)
- if (OST_GCC_LESS_45)
- set_target_properties(${_ARG_NAME} PROPERTIES LINK_FLAGS
- "-static-libgcc -static -pthread")
- else()
- set_target_properties(${_ARG_NAME} PROPERTIES LINK_FLAGS
- "-static-libgcc -static-libstdc++ -static -pthread")
- endif()
+ set_target_properties(${_ARG_NAME} PROPERTIES LINK_FLAGS
+ "-static-libgcc -static-libstdc++ -static -pthread")
endif()
endif()
install(TARGETS ${_ARG_NAME} DESTINATION bin)
@@ -490,10 +484,9 @@ macro(compile_py_files module out_dir compiled_files_name)
list(APPEND ${compiled_files_name} ${_out_file})
get_filename_component(_in_name ${input_file} NAME)
file(MAKE_DIRECTORY ${out_dir})
- add_custom_command(TARGET ${module}
+ add_custom_command(TARGET ${module} POST_BUILD
COMMAND ${Python_EXECUTABLE} -c "import py_compile;py_compile.compile(\"${_in_file}\",\"${_out_file}\",\"${_in_name}\",doraise=True)"
- VERBATIM DEPENDS ${input_file}
- )
+ VERBATIM)
endforeach()
endmacro()
@@ -549,7 +542,7 @@ macro(pymod)
set(_PARENT_LIB_NAME "${_PARENT_NAME}")
endif()
target_link_libraries("_${_LIB_NAME}" ${_PARENT_LIB_NAME}
- ${Python_LIBRARIES} ${BOOST_PYTHON_LIBRARIES})
+ ${Python_LIBRARIES} Boost::python)
set_target_properties("_${_LIB_NAME}"
PROPERTIES LIBRARY_OUTPUT_DIRECTORY ${PYMOD_STAGE_DIR})
@@ -664,7 +657,7 @@ macro(ost_unittest)
set_target_properties(${_test_name} PROPERTIES RUNTIME_OUTPUT_DIRECTORY_DEBUG "${CMAKE_BINARY_DIR}/tests" )
set_target_properties(${_test_name} PROPERTIES RUNTIME_OUTPUT_DIRECTORY_RELEASE "${CMAKE_BINARY_DIR}/tests" )
- target_link_libraries(${_test_name} ${BOOST_UNIT_TEST_LIBRARIES} "${_ARG_PREFIX}_${_ARG_MODULE}")
+ target_link_libraries(${_test_name} Boost::unit_test_framework "${_ARG_PREFIX}_${_ARG_MODULE}")
if (WIN32)
set(TEST_COMMAND ${CMAKE_CURRENT_BINARY_DIR}/${_test_name}.exe || echo)
message(${TEST_COMMAND})
@@ -801,7 +794,7 @@ macro(ost_match_boost_python_version)
# this variable may either be a simple library path or list that contains
# different libraries for different build-options. For example:
# optimized;<lib1>;debug;<lib2>
- set(_BOOST_PYTHON_LIBRARY ${BOOST_PYTHON_LIBRARIES})
+ set(_BOOST_PYTHON_LIBRARY Boost::python)
list(LENGTH _BOOST_PYTHON_LIBRARY _BP_LENGTH)
if (_BP_LENGTH GREATER 1)
list(FIND _BOOST_PYTHON_LIBRARY optimized _OPTIMIZED_INDEX)
@@ -885,23 +878,11 @@ macro(setup_stage)
endmacro()
-#-------------------------------------------------------------------------------
-# get compiler version
-#-------------------------------------------------------------------------------
-function(get_compiler_version _OUTPUT_VERSION)
- exec_program(${CMAKE_CXX_COMPILER}
- ARGS ${CMAKE_CXX_COMPILER_ARG1} -dumpfullversion -dumpversion
- OUTPUT_VARIABLE _COMPILER_VERSION
- )
- string(REGEX REPLACE "([0-9])\\.([0-9])(\\.[0-9])?" "\\1\\2"
- _COMPILER_VERSION ${_COMPILER_VERSION})
-
- set(${_OUTPUT_VERSION} ${_COMPILER_VERSION} PARENT_SCOPE)
-endfunction()
+macro(setup_compiler_flags)
+ set(CMAKE_CXX_STANDARD 17)
-macro(setup_compiler_flags)
if (WIN32)
# add_definitions(-DBOOST_TEST_INCLUDED)
@@ -916,82 +897,11 @@ macro(setup_compiler_flags)
#add_definitions(-NODEFAULTLIB:LIBCMTD.lib)
endif()
-
if (CMAKE_COMPILER_IS_GNUCXX)
- get_compiler_version(_GCC_VERSION)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wall" )
- if (_GCC_VERSION MATCHES "44")
- # gcc 4.4. is very strict about aliasing rules. the shared_count
- # implementation that is used boost's shared_ptr violates these rules. To
- # silence the warnings and prevent miscompiles, enable
- # -fno-strict-aliasing
- set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fno-strict-aliasing" )
- endif()
- #message(STATUS "GCC VERSION " ${_GCC_VERSION})
- if (_GCC_VERSION LESS "60")
- # for older compilers we need to enable C++11 for Qt5
- set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -std=c++11")
- endif()
- if (_GCC_VERSION LESS "45")
- set(OST_GCC_LESS_45 true)
- else()
- set(OST_GCC_LESS_45 false)
- endif()
- endif()
-endmacro()
-set(_BOOST_MIN_VERSION 1.31)
-
-macro(setup_boost)
- #set (Boost_NO_BOOST_CMAKE TRUE)
- # starting with CMake 3.11 we could use the following instead of the foreach
- # find_package(Boost ${_BOOST_MIN_VERSION} COMPONENTS
- # python${Python_VERSION_MAJOR}${Python_VERSION_MINOR} REQUIRED)
- # set(BOOST_PYTHON_LIBRARIES ${Boost_LIBRARIES})
- # see https://cmake.org/cmake/help/v3.11/module/FindBoost.html
- foreach(_python_lib_name python${Python_VERSION_MAJOR}${Python_VERSION_MINOR}
- python${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}
- python${Python_VERSION_MAJOR}
- python)
- find_package(Boost ${_BOOST_MIN_VERSION} COMPONENTS ${_python_lib_name} QUIET)
- if(Boost_FOUND)
- message(STATUS "Found Boost package: " ${_python_lib_name})
- set(BOOST_PYTHON_LIBRARIES ${Boost_LIBRARIES})
- break()
- else()
- message(STATUS "Boost package not found: " ${_python_lib_name}
- ". Trying alternative names!")
- endif()
- endforeach(_python_lib_name)
- if(NOT BOOST_PYTHON_LIBRARIES)
- message(FATAL_ERROR "Failed to find any Boost Python library!")
endif()
- set(Boost_LIBRARIES)
- find_package(Boost ${_BOOST_MIN_VERSION}
- COMPONENTS unit_test_framework REQUIRED)
- set(BOOST_UNIT_TEST_LIBRARIES ${Boost_LIBRARIES})
- set(Boost_LIBRARIES)
- if (ENABLE_STATIC)
- set(Boost_USE_STATIC_LIBS ON)
- endif()
- find_package(Boost ${_BOOST_MIN_VERSION}
- COMPONENTS filesystem system REQUIRED)
- set(BOOST_LIBRARIES ${Boost_LIBRARIES})
- set(Boost_LIBRARIES)
- find_package(Boost ${_BOOST_MIN_VERSION} COMPONENTS iostreams REQUIRED)
- set(BOOST_IOSTREAM_LIBRARIES ${Boost_LIBRARIES})
- set(Boost_LIBRARIES)
- find_package(Boost ${_BOOST_MIN_VERSION} COMPONENTS program_options REQUIRED)
- set(BOOST_PROGRAM_OPTIONS ${Boost_LIBRARIES})
- set(Boost_LIBRARIES)
- find_package(Boost ${_BOOST_MIN_VERSION} COMPONENTS regex REQUIRED)
- set(BOOST_REGEX_LIBRARIES ${Boost_LIBRARIES})
- set(Boost_LIBRARIES)
- find_package(Boost ${_BOOST_MIN_VERSION} COMPONENTS thread REQUIRED)
- set(BOOST_THREAD ${Boost_LIBRARIES})
- set(Boost_LIBRARIES)
endmacro()
-
#-------------------------------------------------------------------------------
# Synopsis:
# ost_action_init()
diff --git a/docker/Dockerfile b/docker/Dockerfile
index 3194e284154cc2045d367d9b3480fc274a633010..1f6d84843b46a34875dee8224f01785568c0bed7 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -2,7 +2,7 @@ FROM ubuntu:22.04
# ARGUMENTS
###########
-ARG OPENSTRUCTURE_VERSION="2.9.2"
+ARG OPENSTRUCTURE_VERSION="2.10.0"
ARG SRC_FOLDER="/usr/local/src"
ARG CPUS_FOR_MAKE=2
diff --git a/examples/scoring/README.md b/examples/scoring/README.md
index b4efd15908441d980de991eb6147359050f747d4..2cd4098af8c8756aa90f5e3c194a636464f33461 100644
--- a/examples/scoring/README.md
+++ b/examples/scoring/README.md
@@ -8,21 +8,32 @@ OpenStructure provides "actions" for general benchmarking use cases.
* **compare-ligand-structures**: Focuses on comparisons of interactions between
polymer entities and non-polymer entities, i.e. small molecule ligands
+# Before doing any scoring
+Pull example data from the repository:
+
+```
+wget https://git.scicore.unibas.ch/schwede/openstructure/-/archive/master/openstructure-master.zip?path=examples/scoring -O example.zip
+unzip -j example.zip
+```
+
+# Run the examples
+
The example commands here assume an OpenStructure installation
-(compile instructions: https://openstructure.org/docs/install/).
+([compile instructions](https://openstructure.org/docs/install/)).
Running the computations in containers provide a considerably easier setup than
compiling OpenStructure from source. Instructions for setup and running
-equivalent computations are available for
+equivalent computations are available below for
-* [Docker](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/docker)
-* [Singularity](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/singularity)
+* [Docker](#docker)
+* [Singularity](#singularity)
A detailed list of options can be found in the
[action documentation](https://openstructure.org/docs/actions/).
-Alternatively, the command
+Alternatively, the commands
```
-ost <ACTION> -h
+ost compare-structures -h
+ost compare-ligand-structures -h
```
will list all available options of the respective action. Both actions compute
@@ -34,9 +45,11 @@ default output (out.json):
ost compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score
```
-Results should be computed within seconds and example output can be found
-[here](compare-structures_example_out.json). We refer to the action
-documentation for in-depth description of the provided data items.
+Results should be computed within seconds and saved in the `out.json` file
+([see example output](compare-structures_example_out.json)). We refer to the
+[action documentation](https://openstructure.org/docs/actions/) for in-depth
+description of the provided data items and description of optional flags that
+compute additional scores.
By default, model-reference chains are aligned using Needleman-Wunsch.
Many benchmarking efforts such as CASP and CAMEO assume residue numbers
@@ -55,9 +68,10 @@ We can compute LDDT-PLI and BiSyRMSD with:
ost compare-ligand-structures -m model.pdb -r reference.cif.gz -ml *.sdf --rmsd --lddt-pli
```
-Results should be computed within seconds and example output can be found
-[here](compare-ligand-structures_example_out.json). We refer to the action
-documentation for in-depth description of the provided data items.
+Results should be computed within seconds and saved in the `out.json` file
+([See example output ](compare-ligand-structures_example_out.json)). We refer
+to the action documentation for in-depth description of the provided data
+items.
Again, it is advised to use the `-rna` flag if applicable. In this example,
reference ligands are directly extracted from the provided mmCIF file based on
@@ -66,9 +80,46 @@ This only works in case of mmCIF input AND if the respective ligand is in the
PDB component dictionary which defines connectivity (matching based on compound
name).
Container solutions come with such a dictionary which has been created at build
-time. Check the Docker/Singularity instructions linked above on how to set the
-latest dictionary, i.e. "Compound Library".
+time. Check the detailed
+[Docker](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/docker)/[Singularity](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/singularity)
+instructions on how to set the latest dictionary, i.e. "Compound Library".
You can override automatic extraction by providing SDF files with ligand
coordinates and connectivity information. If the receptor is provided in
PDB format, ligands must be provided in SDF format.
+# Docker
+
+For complete documentation on using Docker with OpenStructure,
+[click here](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/docker).
+This section provides a quick-start guide to help you get up and running with scoring using Docker.
+
+Get the latest Docker image from the OpenStructure registry:
+
+```
+sudo docker pull registry.scicore.unibas.ch/schwede/openstructure:latest
+```
+
+run one of the scoring examples, other examples need to be adapted accordingly:
+
+```
+sudo docker run --rm -v $(pwd):/home registry.scicore.unibas.ch/schwede/openstructure:latest compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score
+```
+
+# Singularity
+
+For complete documentation on using Singularity with OpenStructure,
+[click here](https://git.scicore.unibas.ch/schwede/openstructure/tree/master/singularity).
+This section provides a quick-start guide to help you get up and running with scoring using Singularity.
+
+Building the singularity container requires root permissions:
+
+```
+wget https://git.scicore.unibas.ch/schwede/openstructure/-/raw/master/singularity/Singularity
+sudo singularity build ost.img Singularity
+```
+
+run one of the scoring examples, other examples need to be adapted accordingly:
+
+```
+singularity run --app OST ost.img compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score
+```
diff --git a/modules/base/src/CMakeLists.txt b/modules/base/src/CMakeLists.txt
index 2ad8088a217df565ea8ec83e52fbc0b53e7c5c68..c027225ef850e08d10c411b45a2b8d2cb306fba8 100644
--- a/modules/base/src/CMakeLists.txt
+++ b/modules/base/src/CMakeLists.txt
@@ -44,5 +44,6 @@ module(NAME base SOURCES ${OST_BASE_SOURCES}
HEADERS ${OST_EXPORT_HELPERS} IN_DIR export_helper
compare_files.hh IN_DIR test_utils ${OST_BASE_HEADERS}
DEPENDS_ON ost_geom
- HEADER_OUTPUT_DIR ost)
+ HEADER_OUTPUT_DIR ost
+ LINK Boost::filesystem)
diff --git a/modules/base/src/string_ref.hh b/modules/base/src/string_ref.hh
index f7dfe59e4529ba53e97b9fbe7dfda4fee735b497..72ddaa616a05023c2ce56aff51c1930018301bdb 100644
--- a/modules/base/src/string_ref.hh
+++ b/modules/base/src/string_ref.hh
@@ -114,7 +114,7 @@ public:
/// \brief strip space characters on the right
StringRef rtrim() const {
const char* s=end_;
- while(--s>begin_ && isspace(*s)) {
+ while(--s>=begin_ && isspace(*s)) {
}
return StringRef(begin_, s+1-begin_);
}
diff --git a/modules/base/tests/test_string_ref.cc b/modules/base/tests/test_string_ref.cc
index 6b75fd0f6b9ec4f303d10df3d7a5ef1df197d1a7..dfe05d5bd3e2ce2dbb342115c3fa593338620a7b 100644
--- a/modules/base/tests/test_string_ref.cc
+++ b/modules/base/tests/test_string_ref.cc
@@ -76,6 +76,7 @@ BOOST_AUTO_TEST_CASE(test_string_ref)
// rtrim
BOOST_CHECK_EQUAL(StringRef("12", 2).rtrim(), StringRef("12", 2));
BOOST_CHECK_EQUAL(StringRef("12 \t", 4).rtrim(), StringRef("12", 2));
+ BOOST_CHECK_EQUAL(StringRef(" \t", 2).rtrim(), StringRef("", 0));
// to_int
std::pair<bool, int> r=sr.to_int();
diff --git a/modules/conop/src/chemdict_tool.cc b/modules/conop/src/chemdict_tool.cc
index 08b11ae0d931f6c450b8647f8d224304ea04c89e..479d8468256013e4f3d6e1011b4c72deb28aa301 100644
--- a/modules/conop/src/chemdict_tool.cc
+++ b/modules/conop/src/chemdict_tool.cc
@@ -24,7 +24,6 @@
#include <iostream>
#include <fstream>
#include <boost/algorithm/string.hpp>
-#include <boost/filesystem/convenience.hpp>
#include <boost/iostreams/filtering_stream.hpp>
#include <boost/iostreams/filter/gzip.hpp>
@@ -93,7 +92,7 @@ int main(int argc, char const *argv[])
<< strerror(errno) << std::endl;
return 1;
}
- if (boost::iequals(".gz", boost::filesystem::extension(argv[2]))) {
+ if (boost::iequals(".gz", boost::filesystem::path(argv[2]).extension().string())) {
filtered_istream.push(boost::iostreams::gzip_decompressor());
}
filtered_istream.push(istream);
diff --git a/modules/conop/src/model_check.cc b/modules/conop/src/model_check.cc
index 184112c175bfc5ff9903e93ebed187ffd613dec1..1c411a3f329d44c9800accec6a571d0c3348f156 100644
--- a/modules/conop/src/model_check.cc
+++ b/modules/conop/src/model_check.cc
@@ -13,11 +13,6 @@ void Checker::CheckForCompleteness(bool require_hydrogens)
String anames="";
CompoundPtr compound=lib_->FindCompound(res.GetName(),Compound::PDB);
if (!compound) {
- if (checked_unk_res_) {
- continue;
- }
- diags_.AddDiag(DIAG_UNK_RESIDUE, "unknown residue %0")
- .AddResidue(res);
continue;
}
int missing_atoms=0;
@@ -45,7 +40,6 @@ void Checker::CheckForCompleteness(bool require_hydrogens)
.AddString(anames);
}
}
- checked_unk_res_=true;
}
mol::AtomHandleList Checker::GetHydrogens()
@@ -92,22 +86,11 @@ void Checker::CheckForNonStandard()
{
for (ResidueHandleList::const_iterator i=residues_.begin(),
e = residues_.end(); i!=e; ++i) {
- ResidueHandle res=*i;
- CompoundPtr compound=lib_->FindCompound(res.GetName(),Compound::PDB);
- if (!compound) {
- if (checked_unk_res_) {
- continue;
- }
- diags_.AddDiag(DIAG_UNK_RESIDUE, "unknown residue %0")
- .AddResidue(res);
- continue;
- }
- if (ResidueToAminoAcid(res)==XXX) {
+ if (ResidueToAminoAcid(*i)==XXX) {
diags_.AddDiag(DIAG_NONSTD_RESIDUE, "%0 is not a standard amino acid")
- .AddResidue(res);
+ .AddResidue(*i);
}
}
- checked_unk_res_=true;
}
void Checker::CheckForUnknownAtoms()
@@ -118,11 +101,18 @@ void Checker::CheckForUnknownAtoms()
String anames="";
CompoundPtr compound=lib_->FindCompound(res.GetName(),Compound::PDB);
if (!compound) {
- if (checked_unk_res_) {
- continue;
- }
diags_.AddDiag(DIAG_UNK_RESIDUE, "unknown residue %0")
.AddResidue(res);
+ // If the residue is unknown, all atoms are unknown too.
+ // This is relevant for molck as it only checks for these properties at
+ // the atom level.
+ AtomHandleList atoms=res.GetAtomList();
+ for (AtomHandleList::const_iterator
+ j=atoms.begin(), e2=atoms.end(); j!=e2; ++j) {
+ diags_.AddDiag(DIAG_UNK_ATOM, "residue %0 contains unknown atom %1")
+ .AddResidue(res)
+ .AddAtom(*j);
+ }
continue;
}
AtomHandleList atoms=res.GetAtomList();
@@ -144,6 +134,5 @@ void Checker::CheckForUnknownAtoms()
}
}
}
- checked_unk_res_=true;
}
}} /* ost::conop */
diff --git a/modules/conop/src/model_check.hh b/modules/conop/src/model_check.hh
index aedd7a0f54155d789bdde1766d72a4b7a1210936..3fb737cd8801e8ae32de3506a6c420b0a5a1601c 100644
--- a/modules/conop/src/model_check.hh
+++ b/modules/conop/src/model_check.hh
@@ -10,7 +10,7 @@ class DLLEXPORT_OST_CONOP Checker {
public:
Checker(CompoundLibPtr lib, const mol::EntityHandle& ent,
Diagnostics& diags): lib_(lib), ent_(ent), diags_(diags),
- checked_unk_res_(false), residues_(ent_.GetResidueList())
+ residues_(ent_.GetResidueList())
{}
void CheckForUnknownAtoms();
void CheckForCompleteness(bool require_hydrogens=false);
@@ -22,7 +22,6 @@ private:
CompoundLibPtr lib_;
mol::EntityHandle ent_;
Diagnostics& diags_;
- bool checked_unk_res_;
mol::ResidueHandleList residues_;
};
diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst
index f9e330f96cf4a00f696a032a2abe01de6f17bfd5..e8263fb17d91810f0ea9045647895d0c6ed36323 100644
--- a/modules/doc/actions.rst
+++ b/modules/doc/actions.rst
@@ -53,13 +53,17 @@ Details on the usage (output of ``ost compare-structures --help``):
[--min-nuc-length MIN_NUC_LENGTH] [-v VERBOSITY]
[--lddt-add-mdl-contacts]
[--lddt-inclusion-radius LDDT_INCLUSION_RADIUS]
-
+ [--chem-group-seqid-thresh CHEM_GROUP_SEQID_THRESH]
+ [--chem-map-seqid-thresh CHEM_MAP_SEQID_THRESH]
+ [--seqres SEQRES]
+ [--trg-seqres-mapping TRG_SEQRES_MAPPING [TRG_SEQRES_MAPPING ...]]
+
Evaluate model against reference
-
+
Example: ost compare-structures -m model.pdb -r reference.cif
-
+
Loads the structures and performs basic cleanup:
-
+
* Assign elements according to the PDB Chemical Component Dictionary
* Map nonstandard residues to their parent residues as defined by the PDB
Chemical Component Dictionary, e.g. phospho-serine => serine
@@ -68,24 +72,34 @@ Details on the usage (output of ``ost compare-structures --help``):
* Remove unknown atoms, i.e. atoms that are not expected according to the PDB
Chemical Component Dictionary
* Select for peptide/nucleotide residues
-
+
The cleaned structures are optionally dumped using -d/--dump-structures
-
+
Output is written in JSON format (default: out.json). In case of no additional
- options, this is a dictionary with 8 keys describing model/reference comparison:
-
+ options, this is a dictionary with the following keys describing model/reference
+ comparison:
+
* "reference_chains": Chain names of reference
* "model_chains": Chain names of model
* "chem_groups": Groups of polypeptides/polynucleotides from reference that
- are considered chemically equivalent. You can derive stoichiometry from this.
- Contains only chains that are considered in chain mapping, i.e. pass a
- size threshold (defaults: 6 for peptides, 4 for nucleotides).
+ are considered chemically equivalent, i.e. pass a pairwise sequence identity
+ threshold that can be controlled with --chem-group-seqid-thresh.
+ You can derive stoichiometry from this. Contains only chains that are
+ considered in chain mapping, i.e. pass a size threshold (defaults: 6 for
+ peptides, 4 for nucleotides).
* "chem_mapping": List of same length as "chem_groups". Assigns model chains to
the respective chem group. Again, only contains chains that are considered
- in chain mapping.
+ in chain mapping. That is 1) pass the same size threshold as fo chem_groups
+ 2) can be aligned to any of the chem groups with a sequence identity
+ threshold that can be controlled by --chem-map-seqid-thresh.
+ * "mdl_chains_without_chem_mapping": Model chains that could be considered in chain mapping,
+ i.e. are long enough, but could not be mapped to any chem group.
+ Depends on --chem-map-seqid-thresh. A mapping for each model chain can be
+ enforced by setting it to 0.
* "chain_mapping": A dictionary with reference chain names as keys and the
mapped model chain names as values. Missing chains are either not mapped
- (but present in "chem_groups", "chem_mapping") or were not considered in
+ (but present in "chem_groups", "chem_mapping"), were not mapped to any chem
+ group (present in "mdl_chains_without_chem_mapping") or were not considered in
chain mapping (short peptides etc.)
* "aln": Pairwise sequence alignment for each pair of mapped chains in fasta
format.
@@ -98,42 +112,25 @@ Details on the usage (output of ``ost compare-structures --help``):
* "status": SUCCESS if everything ran through. In case of failure, the only
content of the JSON output will be "status" set to FAILURE and an
additional key: "traceback".
-
- The following additional keys store relevant input parameters to reproduce
- results:
-
- * "model"
- * "reference"
- * "fault_tolerant"
- * "model_biounit"
- * "reference_biounit"
- * "residue_number_alignment"
- * "enforce_consistency"
- * "cad_exec"
- * "usalign_exec"
- * "lddt_no_stereochecks"
- * "min_pep_length"
- * "min_nuc_length"
- * "lddt_add_mdl_contacts"
- * "lddt_inclusion_radius"
- * "dockq_capri_peptide"
- * "ost_version"
-
+ * "ost_version": The OpenStructure version used for computation.
+
+ Additional keys represent input options.
+
The pairwise sequence alignments are computed with Needleman-Wunsch using
BLOSUM62 (NUC44 for nucleotides). Many benchmarking scenarios preprocess the
structures to ensure matching residue numbers (CASP/CAMEO). In these cases,
enabling -rna/--residue-number-alignment is recommended.
-
+
Each score is opt-in and can be enabled with optional arguments.
-
- Example to compute global and per-residue lDDT values as well as QS-score:
-
+
+ Example to compute global and per-residue LDDT values as well as QS-score:
+
ost compare-structures -m model.pdb -r reference.cif --lddt --local-lddt --qs-score
-
+
Example to inject custom chain mapping
-
+
ost compare-structures -m model.pdb -r reference.cif -c A:B B:A
-
+
options:
-h, --help show this help message and exit
-m MODEL, --model MODEL
@@ -187,26 +184,26 @@ Details on the usage (output of ``ost compare-structures --help``):
model. Each separate mapping consist of key:value
pairs where key is the chain name in reference and
value is the chain name in model.
- --lddt Compute global lDDT score with default
+ --lddt Compute global LDDT score with default
parameterization and store as key "lddt".
- Stereochemical irregularities affecting lDDT are
+ Stereochemical irregularities affecting LDDT are
reported as keys "model_clashes", "model_bad_bonds",
"model_bad_angles" and the respective reference
counterparts.
- --local-lddt Compute per-residue lDDT scores with default
+ --local-lddt Compute per-residue LDDT scores with default
parameterization and store as key "local_lddt". Score
for each residue is accessible by key
<chain_name>.<resnum>.<resnum_inscode>. Residue with
number 42 in chain X can be extracted with:
data["local_lddt"]["X.42."]. If there is an insertion
code, lets say A, the residue key becomes "X.42.A".
- Stereochemical irregularities affecting lDDT are
+ Stereochemical irregularities affecting LDDT are
reported as keys "model_clashes", "model_bad_bonds",
"model_bad_angles" and the respective reference
counterparts. Atoms specified in there follow the
following format:
<chain_name>.<resnum>.<resnum_inscode>.<atom_name>
- --aa-local-lddt Compute per-atom lDDT scores with default
+ --aa-local-lddt Compute per-atom LDDT scores with default
parameterization and store as key "aa_local_lddt".
Score for each atom is accessible by key
<chain_name>.<resnum>.<resnum_inscode>.<aname>. Alpha
@@ -214,21 +211,21 @@ Details on the usage (output of ``ost compare-structures --help``):
extracted with: data["aa_local_lddt"]["X.42..CA"]. If
there is a residue insertion code, lets say A, the
atom key becomes "X.42.A.CA". Stereochemical
- irregularities affecting lDDT are reported as keys
+ irregularities affecting LDDT are reported as keys
"model_clashes", "model_bad_bonds", "model_bad_angles"
and the respective reference counterparts. Atoms
specified in there follow the following format:
<chain_name>.<resnum>.<resnum_inscode>.<atom_name>
- --bb-lddt Compute global lDDT score with default
- parameterization and store as key "bb_lddt". lDDT in
+ --bb-lddt Compute global LDDT score with default
+ parameterization and store as key "bb_lddt". LDDT in
this case is only computed on backbone atoms: CA for
peptides and C3' for nucleotides
- --bb-local-lddt Compute per-residue lDDT scores with default
+ --bb-local-lddt Compute per-residue LDDT scores with default
parameterization and store as key "bb_local_lddt".
- lDDT in this case is only computed on backbone atoms:
+ LDDT in this case is only computed on backbone atoms:
CA for peptides and C3' for nucleotides. Per-residue
scores are accessible as described for local_lddt.
- --ilddt Compute global lDDT score which is solely based on
+ --ilddt Compute global LDDT score which is solely based on
inter-chain contacts and store as key "ilddt". Same
stereochemical irregularities as for lddt apply.
--cad-score Compute global CAD's atom-atom (AA) score and store as
@@ -391,7 +388,7 @@ Details on the usage (output of ``ost compare-structures --help``):
used 4x4 transformation matrix that superposes model
onto reference, "rigid_chain_mapping": equivalent of
"chain_mapping" which is used for rigid scores
- (optimized for RMSD instead of QS-score/lDDT).
+ (optimized for RMSD instead of QS-score/LDDT).
--patch-scores Local interface quality score used in CASP15. Scores
each model residue that is considered in the interface
(CB pos within 8A of any CB pos from another chain (CA
@@ -412,7 +409,7 @@ Details on the usage (output of ``ost compare-structures --help``):
the mapping are available as keys "tm_score" and
"usalign_mapping"
--lddt-no-stereochecks
- Disable stereochecks for lDDT computation
+ Disable stereochecks for LDDT computation
--n-max-naive N_MAX_NAIVE
Parameter for chain mapping. If the number of possible
mappings is <= *n_max_naive*, the full mapping
@@ -455,7 +452,7 @@ Details on the usage (output of ``ost compare-structures --help``):
-v VERBOSITY, --verbosity VERBOSITY
Set verbosity level. Defaults to 2 (Script).
--lddt-add-mdl-contacts
- Only using contacts in lDDT thatare within a certain
+ Only using contacts in LDDT that are within a certain
distance threshold in the reference does not penalize
for added model contacts. If set to True, this flag
will also consider reference contacts that are within
@@ -464,8 +461,48 @@ Details on the usage (output of ``ost compare-structures --help``):
if the respective atom pair is not resolved in the
reference.
--lddt-inclusion-radius LDDT_INCLUSION_RADIUS
- Passed to lDDT scorer. Affects all lDDT scores but not
+ Passed to LDDT scorer. Affects all LDDT scores but not
chain mapping.
+ --chem-group-seqid-thresh CHEM_GROUP_SEQID_THRESH
+ Default: 95 - Sequence identity threshold used to
+ group identical chains in reference structure in the
+ chain mapping step. The same threshold is applied to
+ peptide and nucleotide chains.
+ --chem-map-seqid-thresh CHEM_MAP_SEQID_THRESH
+ Default: 70 - Sequence identity threshold used to map
+ model chains to groups derived in the chem grouping
+ step in chain mapping. If set to 0., a mapping is
+ enforced and each model chain is assigned to the chem
+ group with maximum sequence identity. If larger than
+ 0., a mapping only happens if the respective model
+ chain can be aligned to a chem group with the
+ specified sequence identity threshold AND if at least
+ min-pep-length/min-nuc-length residues are aligned.
+ The same threshold is applied to peptide and
+ nucleotide chains.
+ --seqres SEQRES Default: None - manually define chem groups by
+ specifying path to a fasta file. Each sequence in that
+ file is considered a reference sequence of a chem
+ group. All polymer chains in reference will be aligned
+ to these sequences. This only works if -rna/--residue-
+ number-alignment is enabled and an error is raised
+ otherwise. Additionally, you need to manually specify
+ a mapping of the polymer chains using trg-seqres-
+ mapping and an error is raised otherwise. The one
+ letter codes in the structure must exactly match the
+ respective characters in seqres and an error is raised
+ if not.
+ --trg-seqres-mapping TRG_SEQRES_MAPPING [TRG_SEQRES_MAPPING ...]
+ Default: None - Maps each polymer chain in reference
+ to a sequence in *seqres*. Each mapping is a key:value
+ pair where key is the chain name in reference and
+ value is the sequence name in seqres. So let's say you
+ have a homo-dimer reference with chains "A" and "B"for
+ which you provide a seqres file containing one
+ sequence with name "1". You can specify this mapping
+ with: --trg-seqres-mapping A:1 B:1
+
+
.. _ost compare ligand structures:
@@ -473,7 +510,7 @@ Comparing two structures with ligands
--------------------------------------------------------------------------------
You can compare two structures with non-polymer/small molecule ligands and
-compute lDDT-PLI and ligand RMSD scores from the command line with the
+compute LDDT-PLI and ligand RMSD scores from the command line with the
``ost compare-ligand-structures`` action. This can be considered a command
line interface to :class:`ost.mol.alg.ligand_scoring_base.LigandScorer` and more
information about arguments and outputs can be found there.
@@ -500,6 +537,13 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
[--radius RADIUS]
[--lddt-lp-radius LDDT_LP_RADIUS] [-fbs]
[-ms MAX_SYMMETRIES]
+ [--min-pep-length MIN_PEP_LENGTH]
+ [--min-nuc-length MIN_NUC_LENGTH]
+ [--chem-group-seqid-thresh CHEM_GROUP_SEQID_THRESH]
+ [--chem-map-seqid-thresh CHEM_MAP_SEQID_THRESH]
+ [--seqres SEQRES]
+ [--trg-seqres-mapping TRG_SEQRES_MAPPING [TRG_SEQRES_MAPPING ...]]
+ [--allow-heuristic-conn]
Evaluate model with non-polymer/small molecule ligands against reference.
@@ -522,15 +566,28 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
that are not defined for respective residues in the component dictionary. Except
step 1), every cleanup is logged and a report is available in the json outfile.
+ Only polymers (protein and nucleic acids) of model and reference are considered
+ for ligand binding sites. The mapping of possible reference/model chain
+ assignments requires a preprocessing. In short: identical chains in the
+ reference are grouped based on pairwise sequence identity
+ (see --chem-group-seqid-thresh). Each model chain is assigned to
+ one of these groups (see --chem-map-seqid-thresh param).
+ To avoid spurious matches, only polymers of a certain length are considered
+ in this matching procedure (see --min_pep_length/--min_nuc_length param).
+ Shorter polymers are never mapped and do not contribute to scoring.
+
Ligands can be given as path to SDF files containing the ligand for both model
(--model-ligands/-ml) and reference (--reference-ligands/-rl). If omitted,
ligands are optionally detected from a structure file if it is given in mmCIF
format. This is based on "non-polymer" _entity.type annotation and the
respective entries must exist in the PDB component dictionary in order to get
- connectivity information. For example, receptor structure and ligand(s) are
- loaded from the same mmCIF file given as '-m'/'-r'. This does not work for
- structures provided in PDB format and an error is raised if ligands are not
- explitely given in SDF format.
+ connectivity information. You can avoid the requirement of the PDB component
+ dictionary by enabling --allow-heuristic-conn. In this case, connectivity
+ is established through a distance based heuristic if the ligand is not found in
+ the component dictionary. Be aware that this might be an issue in ligand
+ matching.
+ If you provide structures in PDB format, an error is raised if ligands are not
+ explicitely given in SDF format.
Ligands undergo gentle processing where hydrogens are removed. Connectivity
is relevant for scoring. It is read directly from SDF input. If ligands are
@@ -549,6 +606,21 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
the ligand SDF file(s). Otherwise, they will be the chain name, residue
number and insertion code of the ligand, separated by a dot.
* "reference_ligands": Same for reference ligands.
+ * "chem_groups": Groups of polypeptides/polynucleotides from reference that
+ are considered chemically equivalent, i.e. pass a pairwise sequence identity
+ threshold that can be controlled with --chem-group-seqid-thresh.
+ You can derive stoichiometry from this. Contains only chains that are
+ considered in chain mapping, i.e. pass a size threshold (defaults: 6 for
+ peptides, 4 for nucleotides).
+ * "chem_mapping": List of same length as "chem_groups". Assigns model chains to
+ the respective chem group. Again, only contains chains that are considered
+ in chain mapping. That is 1) pass the same size threshold as for chem_groups
+ 2) can be aligned to any of the chem groups with a sequence identity
+ threshold that can be controlled by --chem-map-seqid-thresh.
+ * "mdl_chains_without_chem_mapping": Model chains that could be considered in
+ chain mapping, i.e. are long enough, but could not be mapped to any chem
+ group. Depends on --chem-map-seqid-thresh. A mapping for each model chain can
+ be enforced by setting it to 0.
* "status": SUCCESS if everything ran through. In case of failure, the only
content of the JSON output will be "status" set to FAILURE and an
additional key: "traceback".
@@ -556,12 +628,8 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
* "model_cleanup_log": Lists residues/atoms that have been removed in model
cleanup process.
* "reference_cleanup_log": Same for reference.
- * "reference": Parameter provided for --reference/-r
- * "model": Parameter provided for --model/-m
- * "resnum_alignments": Parameter provided for --residue-number-alignment/-rna
- * "substructure_match": Parameter provided for --substructure-match/-sm
- * "coverage_delta": Parameter provided for --coverage-delta/-cd
- * "max_symmetries": Parameter provided for --max-symmetries/-ms
+
+ Additional keys represent input options.
Each score is opt-in and the respective results are available in three keys:
@@ -600,10 +668,10 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
--by-model-ligand-output flag was set, this will be model ligand instead,
following the same rules.
- If lDDT-PLI was enabled with --lddt-pli, the following columns are added:
+ If LDDT-PLI was enabled with --lddt-pli, the following columns are added:
* "lddt_pli", "lddt_pli_coverage" and "lddt_pli_(model|reference)_ligand"
- are the lDDT-PLI score result, the corresponding coverage and assigned model
+ are the LDDT-PLI score result, the corresponding coverage and assigned model
ligand (or reference ligand if the --by-model-ligand-output flag was set)
if an assignment was found, respectively, empty otherwise.
* "lddt_pli_unassigned" is empty if an assignment was found, otherwise it
@@ -613,7 +681,7 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
* "rmsd", "rmsd_coverage". "lddt_lp" "bb_rmsd" and
"rmsd_(model|reference)_ligand" are the BiSyRMSD, the corresponding
- coverage, lDDT-LP, backbone RMSD and assigned model ligand (or reference
+ coverage, LDDT-LP, backbone RMSD and assigned model ligand (or reference
ligand if the --by-model-ligand-output flag was set) if an assignment
was found, respectively, empty otherwise.
* "rmsd_unassigned" is empty if an assignment was found, otherwise it
@@ -680,20 +748,20 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
Set verbosity level. Defaults to 2 (Script).
--full-results Outputs scoring results for all model/reference ligand
pairs and store as key "full_results"
- --lddt-pli Compute lDDT-PLI scores and store as key "lddt_pli".
+ --lddt-pli Compute LDDT-PLI scores and store as key "lddt_pli".
--lddt-pli-radius LDDT_PLI_RADIUS
- lDDT inclusion radius for lDDT-PLI.
+ LDDT inclusion radius for LDDT-PLI.
--lddt-pli-add-mdl-contacts
- Add model contacts when computing lDDT-PLI.
+ Add model contacts when computing LDDT-PLI.
--no-lddt-pli-add-mdl-contacts
- DO NOT add model contacts when computing lDDT-PLI.
+ DO NOT add model contacts when computing LDDT-PLI.
--rmsd Compute RMSD scores and store as key "rmsd".
--radius RADIUS Inclusion radius to extract reference binding site
that is used for RMSD computation. Any residue with
atoms within this distance of the ligand will be
included in the binding site.
--lddt-lp-radius LDDT_LP_RADIUS
- lDDT inclusion radius for lDDT-LP.
+ LDDT inclusion radius for LDDT-LP.
-fbs, --full-bs-search
Enumerate all potential binding sites in the model
when searching rigid superposition for RMSD
@@ -702,3 +770,58 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
If more than that many isomorphisms exist for a
target-ligand pair, it will be ignored and reported as
unassigned.
+ --min-pep-length MIN_PEP_LENGTH
+ Default: 6 - Minimum length of a protein chain to be
+ considered for being part of a binding site.
+ --min-nuc-length MIN_NUC_LENGTH
+ Default: 4 - Minimum length of a NA chain to be
+ considered for being part of a binding site.
+ --chem-group-seqid-thresh CHEM_GROUP_SEQID_THRESH
+ Default: 95 - Sequence identity threshold used to
+ group identical chains in reference structure in the
+ chain mapping step. The same threshold is applied to
+ peptide and nucleotide chains.
+ --chem-map-seqid-thresh CHEM_MAP_SEQID_THRESH
+ Default: 70 - Sequence identity threshold used to map
+ model chains to groups derived in the chem grouping
+ step in chain mapping. If set to 0., a mapping is
+ enforced and each model chain is assigned to the chem
+ group with maximum sequence identity. If larger than
+ 0., a mapping only happens if the respective model
+ chain can be aligned to a chem group with the
+ specified sequence identity threshold AND if at least
+ min-pep-length/min-nuc-length residues are aligned.
+ The same threshold is applied to peptide and
+ nucleotide chains.
+ --seqres SEQRES Default: None - manually define chem groups by
+ specifying path to a fasta file. Each sequence in that
+ file is considered a reference sequence of a chem
+ group. All polymer chains in reference will be aligned
+ to these sequences. This only works if -rna/--residue-
+ number-alignment is enabled and an error is raised
+ otherwise. Additionally, you need to manually specify
+ a mapping of the polymer chains using trg-seqres-
+ mapping and an error is raised otherwise. The one
+ letter codes in the structure must exactly match the
+ respective characters in seqres and an error is raised
+ if not.
+ --trg-seqres-mapping TRG_SEQRES_MAPPING [TRG_SEQRES_MAPPING ...]
+ Default: None - Maps each polymer chain in reference
+ to a sequence in *seqres*. Each mapping is a key:value
+ pair where key is the chain name in reference and
+ value is the sequence name in seqres. So let's say you
+ have a homo-dimer reference with chains "A" and "B"for
+ which you provide a seqres file containing one
+ sequence with name "1". You can specify this mapping
+ with: --trg-seqres-mapping A:1 B:1
+ --allow-heuristic-conn
+ Default: False - Only relevant if ligands are
+ extracted from ref/mdl in mmCIF format. Connectivity
+ in these cases is based on the chemical component
+ dictionary. If you enable this flag, connectivity can
+ be established by a distance based heuristic if the
+ ligand is not present in the component dictionary.
+ This might cause issues in ligand matching, i.e. graph
+ matching.
+
+
diff --git a/modules/doc/install.rst b/modules/doc/install.rst
index 3bc926de82a785a530659a0f7797812c5227ab94..2ccfb04e83c74b33b0268a5ed247b424fb4e20f9 100644
--- a/modules/doc/install.rst
+++ b/modules/doc/install.rst
@@ -30,7 +30,7 @@ a bunch of open-source libraries. If you haven't already installed them, please
install them now! Where appropriate, the preferred version is given in
parentheses.
-* `CMake <http://cmake.org>`_ (3.23.1)
+* `CMake <http://cmake.org>`_ (3.25)
* `Python3 <http://python.org>`_ (3.9.5)
* `Boost <http://boost.org>`_ (1.76.0)
* `zlib <https://zlib.net/>`_ (usually comes with Boost or system)
diff --git a/modules/geom/src/CMakeLists.txt b/modules/geom/src/CMakeLists.txt
index 40f33282a196138eda009046a886606702360a9f..87d4749499dc9055058870eda6c132fba566ea15 100644
--- a/modules/geom/src/CMakeLists.txt
+++ b/modules/geom/src/CMakeLists.txt
@@ -54,7 +54,6 @@ vector.hh
module(NAME geom
HEADERS ${OST_GEOM_EXPORT_HELPERS} IN_DIR export_helper ${OST_GEOM_HEADERS}
- SOURCES ${OST_GEOM_SOURCES}
- LINK ${BOOST_LIBRARIES})
+ SOURCES ${OST_GEOM_SOURCES})
add_dependencies(ost_geom ost_config)
diff --git a/modules/gui/src/CMakeLists.txt b/modules/gui/src/CMakeLists.txt
index e475fbdde390af650934b2ca89714911ecfd13c0..5c2fd044ee6e83ae5ac20a358af83cc91cab2b06 100644
--- a/modules/gui/src/CMakeLists.txt
+++ b/modules/gui/src/CMakeLists.txt
@@ -453,7 +453,7 @@ module(NAME gui SOURCES ${OST_GUI_MOCS} ${OST_GUI_SOURCES}
DEPENDS_ON ost_gfx ost_io ost_mol_alg ost_seq_alg
LINK ${QT_LIBRARIES}
${Python_LIBRARIES}
- ${BOOST_PYTHON_LIBRARIES}
+ Boost::python
${SPNAV_LIBRARIES}
NO_STATIC)
@@ -469,7 +469,7 @@ qt5_wrap_cpp(OST_GOSTY_MOC "gosty.hh"
OPTIONS -DBOOST_TT_HAS_OPERATOR_HPP_INCLUDED
-DBOOST_NO_TEMPLATE_PARTIAL_SPECIALIZATION)
-set(LINK LINK ${QT_LIBRARIES} ${BOOST_PROGRAM_OPTIONS_LIBRARIES})
+set(LINK LINK ${QT_LIBRARIES} Boost::program_options)
executable_libexec(NAME gosty SOURCES gosty.cc ${OST_GOSTY_MOC}
${OST_QT_RESOURCE} DEPENDS_ON ost_gui ${LINK})
diff --git a/modules/info/src/CMakeLists.txt b/modules/info/src/CMakeLists.txt
index 9242a005d85b2b483bcd8fc2a15070088341d88b..208b0d5e156e2637eeca394ebe4c8ca965b2aea3 100644
--- a/modules/info/src/CMakeLists.txt
+++ b/modules/info/src/CMakeLists.txt
@@ -31,5 +31,5 @@ set(QT_USE_QTXML 1)
module(NAME info SOURCES ${OST_INFO_SOURCES}
HEADERS ${OST_INFO_HEADERS}
- DEPENDS_ON ost_base LINK ${BOOST_REGEX_LIBRARIES} ${QT_LIBRARIES})
+ DEPENDS_ON ost_base LINK Boost::regex ${QT_LIBRARIES})
diff --git a/modules/io/doc/mmcif.rst b/modules/io/doc/mmcif.rst
index 23bd2a530692788147b3f248578710a3773d5e34..b59e95b6515d27011ff63cc5f2c85cdef3833b76 100644
--- a/modules/io/doc/mmcif.rst
+++ b/modules/io/doc/mmcif.rst
@@ -2119,7 +2119,7 @@ Here is an example with pre-defined mmCIF entities:
Structure. Calling this function more than once raises an error.
:param ent: The stucture to write
- :type ent: :class:`ost.mol.EntityHandle`/ :class:`ost.mol.EntityView`
+ :type ent: :class:`ost.mol.EntityHandle`/ :class:`ost.mol.EntityView`/ :class:`ost.io.OMF`
:param compound_lib: The compound library
:type compound_lib: :class:`ost.conop.CompoundLib`
:param mmcif_conform: Determines data extraction strategy as described above
diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py
index dca962c0bcd74611721a5e439e28d6eb1511f2d0..5304c716bf8a21e99a1552bf92e8e61cd0975ba9 100644
--- a/modules/io/pymod/__init__.py
+++ b/modules/io/pymod/__init__.py
@@ -476,7 +476,7 @@ def SaveMMCIF(ent, filename, compound_lib = conop.GetDefaultLib(),
If *mmcif_conform* is set to False, heuristics kick in
to identify and separate mmCIF entities based on
:class:`ost.mol.ChemClass` of the residues in a chain.
- :type ent: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+ :type ent: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`/:class:`ost.io.OMF`
:param entity_info: Advanced usage - description in :ref:`MMCif writing`
:type filename: :class:`str`
:type compound_lib: :class:`ost.conop.CompoundLib`
diff --git a/modules/io/pymod/export_mmcif_io.cc b/modules/io/pymod/export_mmcif_io.cc
index 551103b8832d121b58fdb3e1c92cd538b916efcf..11357b9063778b07af2a2451c62609752cdc8bc6 100644
--- a/modules/io/pymod/export_mmcif_io.cc
+++ b/modules/io/pymod/export_mmcif_io.cc
@@ -60,17 +60,28 @@ boost::python::tuple WrapMMCifStringToEntity(const String& mmcif,
String WrapEntityToMMCifStringEnt(const ost::mol::EntityHandle& ent,
const String& data_name,
ost::conop::CompoundLibPtr compound_lib,
- bool mmcif_conform) {
+ bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info) {
return EntityToMMCifString(ent, data_name, compound_lib,
- mmcif_conform);
+ mmcif_conform, entity_info);
}
String WrapEntityToMMCifStringView(const ost::mol::EntityView& ent,
const String& data_name,
ost::conop::CompoundLibPtr compound_lib,
- bool mmcif_conform) {
+ bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info) {
return EntityToMMCifString(ent, data_name, compound_lib,
- mmcif_conform);
+ mmcif_conform, entity_info);
+}
+
+String WrapOMFToMMCifString(const ost::io::OMF& omf,
+ const String& data_name,
+ ost::conop::CompoundLibPtr compound_lib,
+ bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info){
+ return OMFToMMCifString(omf, data_name, compound_lib,
+ mmcif_conform, entity_info);
}
void WrapStarLoopAddData(StarWriterLoop& sl, const boost::python::list& l) {
@@ -102,6 +113,14 @@ void WrapSetStructureView(MMCifWriter& writer,
writer.SetStructure(ent, compound_lib, mmcif_conform, entity_info);
}
+void WrapSetStructureOMF(MMCifWriter& writer,
+ const ost::io::OMF& omf_ent,
+ ost::conop::CompoundLibPtr compound_lib,
+ bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info) {
+ writer.SetStructure(omf_ent, compound_lib, mmcif_conform, entity_info);
+}
+
void export_mmcif_io()
{
class_<MMCifReader, boost::noncopyable>("MMCifReader", init<const String&, EntityHandle&, const IOProfile&>())
@@ -181,6 +200,9 @@ void export_mmcif_io()
.def("SetStructure", &WrapSetStructureView, (arg("ent"), arg("compound_lib"),
arg("mmcif_conform")=true,
arg("entity_info")=std::vector<MMCifWriterEntity>()))
+ .def("SetStructure", &WrapSetStructureOMF, (arg("ent"), arg("compound_lib"),
+ arg("mmcif_conform")=true,
+ arg("entity_info")=std::vector<MMCifWriterEntity>()))
.def("GetEntities", &MMCifWriter::GetEntities, return_value_policy<copy_const_reference>())
;
@@ -578,10 +600,18 @@ void export_mmcif_io()
def("EntityToMMCifString", &WrapEntityToMMCifStringEnt, (arg("ent"),
arg("data_name"),
arg("compound_lib"),
- arg("mmcif_conform")));
+ arg("mmcif_conform"),
+ arg("entity_info")=std::vector<MMCifWriterEntity>()));
def("EntityToMMCifString", &WrapEntityToMMCifStringView, (arg("ent"),
arg("data_name"),
arg("compound_lib"),
- arg("mmcif_conform")));
+ arg("mmcif_conform"),
+ arg("entity_info")=std::vector<MMCifWriterEntity>()));
+
+ def("OMFToMMCifString", &WrapOMFToMMCifString, (arg("omf"),
+ arg("data_name"),
+ arg("compound_lib"),
+ arg("mmcif_conform"),
+ arg("entity_info")=std::vector<MMCifWriterEntity>()));
}
diff --git a/modules/io/pymod/export_omf_io.cc b/modules/io/pymod/export_omf_io.cc
index 2a19fce3f4951cfda10033e05a2f09231737dc56..cfb1977a819ca9d82c1b305cd0a86cc639440cae 100644
--- a/modules/io/pymod/export_omf_io.cc
+++ b/modules/io/pymod/export_omf_io.cc
@@ -20,6 +20,7 @@
using namespace boost::python;
#include <ost/io/mol/omf.hh>
+#include <ost/mol/alg/biounit.hh>
using namespace ost;
using namespace ost::io;
@@ -50,6 +51,26 @@ namespace{
return VecToList<String>(omf->GetChainNames());
}
+ OMFPtr wrap_to_assembly(OMFPtr omf,
+ const ost::mol::alg::BUInfo& bu_info) {
+ return omf->ToAssembly(bu_info.GetAUChains(),
+ bu_info.GetTransformations(),
+ bu_info.GetBUChains());
+ }
+
+ tuple wrap_trace(OMFPtr omf,
+ const String& cname,
+ const String& aname) {
+ std::vector<int> rnums;
+ geom::Vec3List pos;
+ omf->Trace(cname, aname, rnums, pos);
+ return boost::python::make_tuple(VecToList(rnums), pos);
+ }
+
+ boost::python::list wrap_get_rnums(OMFPtr omf, const String& cname) {
+ const std::vector<int>& rnums = omf->GetRNums(cname);
+ return VecToList<int>(rnums);
+ }
}
void export_omf_io() {
@@ -78,6 +99,10 @@ void export_omf_io() {
.def("GetPositions", &OMF::GetPositions, return_value_policy<reference_existing_object>(),(arg("cname")))
.def("GetBFactors", &OMF::GetBFactors, return_value_policy<reference_existing_object>(),(arg("cname")))
.def("GetAvgBFactors", &OMF::GetAvgBFactors,(arg("cname")))
+ .def("GetOccupancies", &OMF::GetOccupancies, return_value_policy<reference_existing_object>(),(arg("cname")))
.def("GetSequence", &OMF::GetSequence, (arg("cname")))
+ .def("GetRNums", &wrap_get_rnums, (arg("cname")))
+ .def("ToAssembly", &wrap_to_assembly, (arg("bu_info")))
+ .def("Trace", &wrap_trace, (arg("cname"), arg("aname")))
;
}
diff --git a/modules/io/src/CMakeLists.txt b/modules/io/src/CMakeLists.txt
index 40edd5ce7d53c42594254fbc7679fbc3abce1dae..23c3c657bf29af3b9a802db865022b9ab8058d9f 100644
--- a/modules/io/src/CMakeLists.txt
+++ b/modules/io/src/CMakeLists.txt
@@ -67,7 +67,12 @@ module(NAME io SOURCES "${OST_IO_SOURCES}"
${OST_IO_IMG_HEADERS} IN_DIR img
${OST_IO_SEQ_HEADERS} IN_DIR seq
${OST_IO_HEADERS}
- DEPENDS_ON ${OST_IO_DEPENDENCIES})
-target_link_libraries(ost_io ${BOOST_IOSTREAM_LIBRARIES})
-target_link_libraries(ost_io ${TIFF_LIBRARIES} ${PNG_LIBRARIES})
+ DEPENDS_ON ${OST_IO_DEPENDENCIES}
+ LINK Boost::filesystem
+ Boost::iostreams
+ ${TIFF_LIBRARIES}
+ ${PNG_LIBRARIES})
+#target_link_libraries(ost_io Boost::filesystem)
+#target_link_libraries(ost_io Boost::iostreams)
+#target_link_libraries(ost_io ${TIFF_LIBRARIES} ${PNG_LIBRARIES})
diff --git a/modules/io/src/img/map_io_dx_handler.cc b/modules/io/src/img/map_io_dx_handler.cc
index ef43ef502ef7092ecbf97a12930366ac3a80e58a..c88b53641223e952cbb5a307820dff5edd6d54a7 100644
--- a/modules/io/src/img/map_io_dx_handler.cc
+++ b/modules/io/src/img/map_io_dx_handler.cc
@@ -28,7 +28,6 @@
#include <boost/iostreams/filter/gzip.hpp>
#include <boost/iostreams/filtering_stream.hpp>
#include <boost/filesystem/fstream.hpp>
-#include <boost/filesystem/convenience.hpp>
#include <boost/lexical_cast.hpp>
#include <boost/algorithm/string.hpp>
#include <boost/algorithm/string/trim.hpp>
@@ -94,7 +93,7 @@ void MapIODxHandler::Import(img::MapHandle& mh, const bf::path& loc,const ImageF
throw IOException("could not open "+loc.string());
}
boost::iostreams::filtering_stream<boost::iostreams::input> in;
- if (boost::iequals(".gz", boost::filesystem::extension(loc))) {
+ if (boost::iequals(".gz", loc.extension().string())) {
in.push(boost::iostreams::gzip_decompressor());
}
in.push(infile);
diff --git a/modules/io/src/mol/entity_io_crd_handler.cc b/modules/io/src/mol/entity_io_crd_handler.cc
index 1c2c2327e5b3079eb9a9394d67d47f08bf96eb5f..7956df8ca2eb8f3bd12614a67b093efb929e46cf 100644
--- a/modules/io/src/mol/entity_io_crd_handler.cc
+++ b/modules/io/src/mol/entity_io_crd_handler.cc
@@ -60,7 +60,7 @@ CRDReader::CRDReader(const boost::filesystem::path& loc):
infile_(loc),
in_()
{
- if (boost::iequals(".gz", boost::filesystem::extension(loc))) {
+ if (boost::iequals(".gz", loc.extension().string())) {
in_.push(boost::iostreams::gzip_decompressor());
}
in_.push(infile_);
diff --git a/modules/io/src/mol/entity_io_mae_handler.cc b/modules/io/src/mol/entity_io_mae_handler.cc
index 98e4a830f0ca4ffd672b4d69464ca49bf8edac25..22d6d6634237dc01037119aa09e676dcbd503123 100644
--- a/modules/io/src/mol/entity_io_mae_handler.cc
+++ b/modules/io/src/mol/entity_io_mae_handler.cc
@@ -57,7 +57,7 @@ MAEReader::MAEReader(const boost::filesystem::path& loc):
infile_(loc),
in_()
{
- if (boost::iequals(".gz", boost::filesystem::extension(loc))) {
+ if (boost::iequals(".gz", loc.extension().string())) {
in_.push(boost::iostreams::gzip_decompressor());
}
in_.push(infile_);
diff --git a/modules/io/src/mol/entity_io_pdb_handler.cc b/modules/io/src/mol/entity_io_pdb_handler.cc
index f9f76eca6706058943041430322bc5c96b85255b..82f6c957dd74280ab80ca9666c296924ed71fcb8 100644
--- a/modules/io/src/mol/entity_io_pdb_handler.cc
+++ b/modules/io/src/mol/entity_io_pdb_handler.cc
@@ -49,7 +49,7 @@ void EntityIOPDBHandler::Export(const mol::EntityView& ent,
const boost::filesystem::path& loc) const
{
PDBWriter writer(loc, IOProfileRegistry::Instance().GetDefault());
- if (boost::iequals(boost::filesystem::extension(loc), ".pqr")) {
+ if (boost::iequals(loc.extension().string(), ".pqr")) {
writer.SetIsPQR(true);
}
writer.Write(ent);
diff --git a/modules/io/src/mol/entity_io_pqr_handler.cc b/modules/io/src/mol/entity_io_pqr_handler.cc
index ada62fb928b0c23605c2f9703c3f738c6e1bfcc0..ccd96a48d887630fa58a47395d642de2cfa530a8 100644
--- a/modules/io/src/mol/entity_io_pqr_handler.cc
+++ b/modules/io/src/mol/entity_io_pqr_handler.cc
@@ -58,7 +58,7 @@ PQRReader::PQRReader(const boost::filesystem::path& loc):
infile_(loc),
in_()
{
- if (boost::iequals(".gz", boost::filesystem::extension(loc))) {
+ if (boost::iequals(".gz", loc.extension().string())) {
in_.push(boost::iostreams::gzip_decompressor());
}
in_.push(infile_);
diff --git a/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc
index 03abbad79f9b940e99c556c7ab0bb654d20c648c..f752eac2fac5266859a7520a22bbf4361e84dbea 100644
--- a/modules/io/src/mol/mmcif_reader.cc
+++ b/modules/io/src/mol/mmcif_reader.cc
@@ -490,7 +490,7 @@ void MMCifReader::ParseAndAddAtom(const std::vector<StringRef>& columns)
if (has_model_) {
if (curr_model_ != model_id) {
if (warned_ignored_model_.find(model_id) == warned_ignored_model_.end()) {
- LOG_WARNING("Ignorning new model " << model_id <<
+ LOG_WARNING("Ignoring new model " << model_id <<
". Only model " << curr_model_ << " was read.");
warned_ignored_model_.insert(model_id);
}
diff --git a/modules/io/src/mol/mmcif_str.cc b/modules/io/src/mol/mmcif_str.cc
index 604af0d2d61f67c5af4bed559d6a31c9b595253a..b0eaa22200646c315d8e938893c695f69afd1ca2 100644
--- a/modules/io/src/mol/mmcif_str.cc
+++ b/modules/io/src/mol/mmcif_str.cc
@@ -26,10 +26,11 @@ namespace ost { namespace io {
String EntityToMMCifString(const ost::mol::EntityHandle& ent,
const String& data_name,
ost::conop::CompoundLibPtr compound_lib,
- bool mmcif_conform) {
+ bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info) {
std::stringstream ss;
MMCifWriter writer;
- writer.SetStructure(ent, compound_lib, mmcif_conform);
+ writer.SetStructure(ent, compound_lib, mmcif_conform, entity_info);
writer.Write(data_name, ss);
return ss.str();
}
@@ -37,10 +38,24 @@ String EntityToMMCifString(const ost::mol::EntityHandle& ent,
String EntityToMMCifString(const ost::mol::EntityView& ent,
const String& data_name,
ost::conop::CompoundLibPtr compound_lib,
- bool mmcif_conform) {
+ bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info) {
std::stringstream ss;
MMCifWriter writer;
- writer.SetStructure(ent, compound_lib, mmcif_conform);
+ writer.SetStructure(ent, compound_lib, mmcif_conform, entity_info);
+ writer.Write(data_name, ss);
+ return ss.str();
+}
+
+String OMFToMMCifString(const ost::io::OMF& omf,
+ const String& data_name,
+ ost::conop::CompoundLibPtr compound_lib,
+ bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info) {
+
+ std::stringstream ss;
+ MMCifWriter writer;
+ writer.SetStructure(omf, compound_lib, mmcif_conform, entity_info);
writer.Write(data_name, ss);
return ss.str();
}
diff --git a/modules/io/src/mol/mmcif_str.hh b/modules/io/src/mol/mmcif_str.hh
index 97978b341a3749475b4afa0a8e6911b2aac7d60f..c348cbe9f16e544a67f302d113c889eb2ea0a74b 100644
--- a/modules/io/src/mol/mmcif_str.hh
+++ b/modules/io/src/mol/mmcif_str.hh
@@ -24,16 +24,25 @@
#include <ost/mol/entity_handle.hh>
#include <ost/io/mmcif_reader.hh>
#include <ost/io/mol/io_profile.hh>
+#include <ost/io/mmcif_writer.hh>
+#include <ost/io/mol/omf.hh>
namespace ost { namespace io {
String DLLEXPORT_OST_IO
EntityToMMCifString(const ost::mol::EntityHandle& ent, const String& data_name,
- ost::conop::CompoundLibPtr compound_lib, bool mmcif_conform);
+ ost::conop::CompoundLibPtr compound_lib, bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info = std::vector<MMCifWriterEntity>());
String DLLEXPORT_OST_IO
EntityToMMCifString(const ost::mol::EntityView& ent, const String& data_name,
- ost::conop::CompoundLibPtr compound_lib, bool mmcif_conform);
+ ost::conop::CompoundLibPtr compound_lib, bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info = std::vector<MMCifWriterEntity>());
+
+String DLLEXPORT_OST_IO
+OMFToMMCifString(const ost::io::OMF& omf, const String& data_name,
+ ost::conop::CompoundLibPtr compound_lib, bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info = std::vector<MMCifWriterEntity>());
std::tuple<mol::EntityHandle, MMCifInfo, ost::seq::SequenceList> DLLEXPORT_OST_IO
MMCifStringToEntity(const String& mmcif, const IOProfile& profile, bool process);
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
index 3e086fa8aa986928021857cdd3488b434f57bc78..df173ed7c3e6123535bea50832967ca4800a71f9 100644
--- a/modules/io/src/mol/mmcif_writer.cc
+++ b/modules/io/src/mol/mmcif_writer.cc
@@ -24,6 +24,169 @@
namespace {
+
+ // Dummy entity mimics a mol.EntityHandle/mol.EntityView and implements all
+ // functionality required for mmCIF writing. This allows mmCIF writing also
+ // for arbitrary data structures without the expensive detour of OpenStructure
+ // Entity construction.
+
+ struct DummyResidue;
+ struct DummyChain;
+
+ struct DummyAtom{
+
+ DummyAtom(const String& name, const String& element, const geom::Vec3& pos,
+ Real occupancy, Real bfactor, bool hetatom,
+ DummyResidue* parent_residue): name(name),
+ element(element),
+ pos(pos),
+ occupancy(occupancy),
+ bfactor(bfactor),
+ hetatom(hetatom),
+ parent_residue(parent_residue) { }
+
+ const String& GetName() const { return name; }
+ const String& GetElement() const { return element; }
+ const geom::Vec3& GetPos() const { return pos; }
+ Real GetOccupancy() const { return occupancy; }
+ Real GetBFactor() const { return bfactor; }
+ bool IsHetAtom() const { return hetatom; }
+ const DummyResidue& GetResidue() const { return *parent_residue; }
+
+ std::string name;
+ std::string element;
+ geom::Vec3 pos;
+ Real occupancy;
+ Real bfactor;
+ bool hetatom;
+ DummyResidue* parent_residue;
+ };
+
+ struct DummyResidue{
+
+ DummyResidue(const String& name, char olc, char chem_class, int rnum,
+ char rnum_ins_code, DummyChain* parent_chain): name(name),
+ olc(olc),
+ chem_class(chem_class),
+ rnum(rnum, rnum_ins_code),
+ parent_chain(parent_chain) { }
+
+ const std::string& GetName() const { return name; }
+ const std::vector<DummyAtom>& GetAtomList() const { return atoms; }
+ char GetChemClass() const { return chem_class; }
+ const ost::mol::ResNum& GetNumber() const { return rnum; }
+ char GetOneLetterCode() const { return olc; }
+ const DummyChain& GetChain() const { return *parent_chain; }
+
+ // mmCIF writer honours string properties that define auth assigned resnums
+ // etc. OMF does not store such things but we still need to define the
+ // functions.
+ bool HasProp(const std::string& dummy_string) { return false; }
+ std::string GetStringProp(const std::string& dummy_string) { return ""; }
+
+ std::string name;
+ char olc;
+ char chem_class;
+ ost::mol::ResNum rnum;
+ std::vector<DummyAtom> atoms;
+ DummyChain* parent_chain;
+ };
+
+ std::ostream& operator<< (std::ostream& stream, const DummyResidue& r) {
+ stream << r.name + r.rnum.AsString();
+ return stream;
+ }
+
+
+ struct DummyChain{
+
+ DummyChain(): is_valid(false) {}
+
+ DummyChain(const std::string& name, ost::mol::ChainType chain_type): is_valid(true),
+ name(name),
+ chain_type(chain_type) { }
+
+
+ const std::string& GetName() const { return name; }
+ const std::vector<DummyResidue>& GetResidueList() const { return residues; }
+ ost::mol::ChainType const GetType() { return chain_type; }
+ bool IsValid() const { return is_valid; }
+
+ // mmCIF writer honours string properties that define auth assigned things
+ // etc. OMF does not store such things but we still need to define the
+ // functions.
+ bool HasProp(const std::string& dummy_string) const { return false; }
+ std::string GetStringProp(const std::string& dummy_string) const { return ""; }
+
+
+ bool is_valid;
+ std::string name;
+ ost::mol::ChainType chain_type;
+ std::vector<DummyResidue> residues;
+ };
+
+
+ struct DummyEnt{
+
+ DummyEnt(const ost::io::OMF& ent) {
+
+ std::vector<std::string> chain_names = ent.GetChainNames();
+ const std::vector<ost::io::ResidueDefinition>& res_defs =
+ ent.GetResidueDefinitions();
+
+ chains.reserve(chain_names.size()); // to keep pointers valid...
+
+ for(auto cname: chain_names) {
+ ost::io::ChainDataPtr chain_data = ent.GetChainData(cname);
+ chains.push_back(DummyChain(chain_data->ch_name,
+ chain_data->chain_type));
+ DummyChain* current_chain = &chains.back();
+
+ // to keep pointers valid
+ current_chain->residues.reserve(chain_data->res_def_indices.size());
+
+ int a_idx = 0;
+ for(uint r_idx = 0; r_idx < chain_data->res_def_indices.size();
+ ++r_idx) {
+ const ost::io::ResidueDefinition& res_def =
+ res_defs[chain_data->res_def_indices[r_idx]];
+ current_chain->residues.push_back(DummyResidue(res_def.name,
+ res_def.olc,
+ res_def.chem_class,
+ chain_data->rnums[r_idx],
+ chain_data->insertion_codes[r_idx],
+ current_chain));
+ DummyResidue* current_residue = ¤t_chain->residues.back();
+ current_residue->atoms.reserve(res_def.anames.size());
+ for(uint i = 0; i < res_def.anames.size(); ++i) {
+ current_residue->atoms.push_back(DummyAtom(res_def.anames[i],
+ res_def.elements[i],
+ chain_data->positions[a_idx],
+ chain_data->occupancies[a_idx],
+ chain_data->bfactors[a_idx],
+ res_def.is_hetatm[i],
+ current_residue));
+ ++a_idx;
+ }
+ }
+ }
+ }
+
+ const std::vector<DummyChain>& GetChainList() const { return chains; }
+ const DummyChain& FindChain(const std::string& name) const {
+ for(const DummyChain& ch: chains) {
+ if(ch.name == name) {
+ return ch;
+ }
+ }
+
+ return invalid_chain;
+ }
+
+ std::vector<DummyChain> chains;
+ DummyChain invalid_chain;
+ };
+
void CheckValidEntityPolyType(const String& entity_poly_type) {
std::unordered_set<std::string> s = {"cyclic-pseudo-peptide",
"other",
@@ -1241,7 +1404,7 @@ namespace {
ost::io::StarWriterLoopPtr atom_site,
ost::io::StarWriterLoopPtr pdbx_poly_seq_scheme) {
std::vector<ost::mol::ResidueHandleList> res_lists;
- ost::mol::ChainHandleList chain_list = ent.GetChainList();
+ auto chain_list = ent.GetChainList();
for(auto ch: chain_list) {
res_lists.push_back(ch.GetResidueList());
}
@@ -1255,7 +1418,7 @@ namespace {
ost::io::StarWriterLoopPtr atom_site,
ost::io::StarWriterLoopPtr pdbx_poly_seq_scheme) {
std::vector<ost::mol::ResidueViewList> res_lists;
- ost::mol::ChainViewList chain_list = ent.GetChainList();
+ auto chain_list = ent.GetChainList();
for(auto ch: chain_list) {
res_lists.push_back(ch.GetResidueList());
}
@@ -1263,6 +1426,21 @@ namespace {
atom_site, pdbx_poly_seq_scheme);
}
+ void ProcessEntmmCIFify(const DummyEnt& ent,
+ ost::conop::CompoundLibPtr compound_lib,
+ std::vector<ost::io::MMCifWriterEntity>& entity_info,
+ ost::io::StarWriterLoopPtr atom_site,
+ ost::io::StarWriterLoopPtr pdbx_poly_seq_scheme) {
+ std::vector<std::vector<DummyResidue> > res_lists;
+ auto chain_list = ent.GetChainList();
+ for(auto ch: chain_list) {
+ res_lists.push_back(ch.GetResidueList());
+ }
+ ProcessEntmmCIFify(res_lists, compound_lib, entity_info,
+ atom_site, pdbx_poly_seq_scheme);
+ }
+
+
template <class T>
void ProcessEntmmCIF(const T& ent,
ost::conop::CompoundLibPtr compound_lib,
@@ -1319,7 +1497,7 @@ namespace {
preassigned_polymer_chains.end()) {
std::stringstream ss;
ss << "If MMCifWriterEntity is provided, all polymer chains must ";
- ss << "assigned. No assignment for chain \"" << cname << "\"";
+ ss << "be assigned. No assignment for chain \"" << cname << "\"";
throw ost::io::IOException(ss.str());
}
}
@@ -1569,6 +1747,18 @@ void MMCifWriter::SetStructure(const ost::mol::EntityView& ent,
this->Finalize(compound_lib);
}
+void MMCifWriter::SetStructure(const ost::io::OMF& ent,
+ conop::CompoundLibPtr compound_lib,
+ bool mmcif_conform,
+ const std::vector<MMCifWriterEntity>& entity_info) {
+ this->Setup();
+ entity_info_ = entity_info;
+ DummyEnt dummy_ent(ent);
+ ProcessEnt(dummy_ent, compound_lib, mmcif_conform, entity_info_,
+ atom_site_, pdbx_poly_seq_scheme_);
+ this->Finalize(compound_lib);
+}
+
void MMCifWriter::Setup() {
if(structure_set_) {
throw ost::io::IOException("SetStructure can be called only once on a "
diff --git a/modules/io/src/mol/mmcif_writer.hh b/modules/io/src/mol/mmcif_writer.hh
index 3c150672dcca8fd68161bc6ec0733fa43474170c..a36cb1757a9529f408fe67e9cedb7672161c228c 100644
--- a/modules/io/src/mol/mmcif_writer.hh
+++ b/modules/io/src/mol/mmcif_writer.hh
@@ -24,6 +24,7 @@
#include <ost/mol/entity_handle.hh>
#include <ost/conop/compound_lib.hh>
+#include <ost/io/mol/omf.hh>
#include <ost/io/mol/mmcif_info.hh>
#include <ost/io/mol/io_profile.hh>
#include <ost/io/mol/star_writer.hh>
@@ -125,6 +126,10 @@ public:
bool mmcif_conform=true,
const std::vector<MMCifWriterEntity>& entity_info=std::vector<MMCifWriterEntity>());
+ void SetStructure(const ost::io::OMF& ent, conop::CompoundLibPtr compound_lib,
+ bool mmcif_conform=true,
+ const std::vector<MMCifWriterEntity>& entity_info=std::vector<MMCifWriterEntity>());
+
const std::vector<MMCifWriterEntity>& GetEntities() const { return entity_info_; }
private:
diff --git a/modules/io/src/mol/omf.cc b/modules/io/src/mol/omf.cc
index d48718644924a54888e6fa96259f402faa1f06b2..a00acc67eb04e25e023fd2f95f33442e87226ef2 100644
--- a/modules/io/src/mol/omf.cc
+++ b/modules/io/src/mol/omf.cc
@@ -5336,7 +5336,7 @@ ost::mol::EntityHandle OMF::GetAU() const{
ost::mol::ChainHandle chain_one = ent.FindChain(bond_chain_names_[i*2]);
ost::mol::ChainHandle chain_two = ent.FindChain(bond_chain_names_[i*2+1]);
ost::mol::AtomHandle at_one = chain_one.GetAtomList()[bond_atoms_[2*i]];
- ost::mol::AtomHandle at_two = chain_two.GetAtomList()[bond_atoms_[2*i]];
+ ost::mol::AtomHandle at_two = chain_two.GetAtomList()[bond_atoms_[2*i+1]];
ed.Connect(at_one, at_two, bond_orders_[i]);
}
return ent;
@@ -5357,6 +5357,118 @@ ost::mol::EntityHandle OMF::GetAUChain(const String& name) const{
return ent;
}
+OMFPtr OMF::ToAssembly(const std::vector<std::vector<String> >& au_chains,
+ const std::vector<std::vector<geom::Mat4> >& transformations,
+ const std::vector<std::vector<std::vector<String> > >& bu_chains) const {
+
+ // check input data consistency
+ if(au_chains.size() != transformations.size() ||
+ au_chains.size() != bu_chains.size()) {
+ throw ost::Error("au_chains, transformations and bu_chains must all have "
+ "the same length");
+ }
+ for(uint interval_idx = 0; interval_idx < au_chains.size(); ++interval_idx) {
+ // check if all these ASU chains are available
+ for(uint c_idx = 0; c_idx < au_chains[interval_idx].size(); ++c_idx) {
+ String au_cname = au_chains[interval_idx][c_idx];
+ if(chain_data_.find(au_cname) == chain_data_.end()) {
+ std::stringstream ss;
+ ss << "Cannot construct biounit with missing asu chain "<<au_cname<<".";
+ throw ost::Error(ss.str());
+ }
+ }
+ // for each transformation, we need a full list of bu_chains
+ if(transformations[interval_idx].size() != bu_chains[interval_idx].size()) {
+ throw ost::Error("Given a set of AU chains, we have N transformations. "
+ "We need exactly N lists of bu chains and thats not the "
+ "case.");
+ }
+ // and each of these lists must have exactly one element per ASU chain
+ for(uint t_idx = 0; t_idx < transformations[interval_idx].size(); ++t_idx) {
+ if(au_chains[interval_idx].size() != bu_chains[interval_idx][t_idx].size()) {
+ throw ost::Error("Each set of BU chains must have the same size as "
+ "the respective AU chains.");
+ }
+ }
+ }
+
+ OMFPtr omf_ptr(new OMF);
+
+ // copy common attributes
+ omf_ptr->name_ = name_;
+ omf_ptr->max_error_ = max_error_;
+ omf_ptr->residue_definitions_ = residue_definitions_;
+ omf_ptr->options_ = options_;
+ omf_ptr->version_ = version_;
+
+ for(uint chain_intvl = 0; chain_intvl < au_chains.size(); ++chain_intvl) {
+ if(au_chains[chain_intvl].empty()) continue;
+ for(uint t_idx = 0; t_idx < transformations[chain_intvl].size(); ++t_idx) {
+ const geom::Mat4& m = transformations[chain_intvl][t_idx];
+ for(uint c_idx = 0; c_idx < au_chains[chain_intvl].size(); ++c_idx) {
+ String au_cname = au_chains[chain_intvl][c_idx];
+ String bu_cname = bu_chains[chain_intvl][t_idx][c_idx];
+ auto it = chain_data_.find(au_cname);
+ ChainDataPtr p = ChainDataPtr(new ChainData(*it->second));
+ p->ch_name = bu_cname;
+ p->positions.ApplyTransform(m);
+ omf_ptr->chain_data_[bu_cname] = p;
+ }
+ // deal with interchain bonds
+ if(bond_chain_names_.empty()) {
+ std::map<String, String> cmap;
+ for(uint c_idx = 0; c_idx < au_chains[chain_intvl].size(); ++c_idx) {
+ String au_cname = au_chains[chain_intvl][c_idx];
+ String bu_cname = bu_chains[chain_intvl][t_idx][c_idx];
+ cmap[au_cname] = bu_cname;
+ }
+ int n_bonds = bond_chain_names_.size() / 2;
+ for(int i = 0; i < n_bonds; ++i) {
+ // we only care for interchain bonds where both atoms come
+ // from chains that are relevant for this chain_intvl
+ if(cmap.find(bond_chain_names_[2*i]) != cmap.end() &&
+ cmap.find(bond_chain_names_[2*i+1]) != cmap.end()) {
+ omf_ptr->bond_chain_names_.push_back(cmap[bond_chain_names_[2*i]]);
+ omf_ptr->bond_chain_names_.push_back(cmap[bond_chain_names_[2*i+1]]);
+ omf_ptr->bond_atoms_.push_back(bond_atoms_[2*i]);
+ omf_ptr->bond_atoms_.push_back(bond_atoms_[2*i+1]);
+ omf_ptr->bond_orders_.push_back(bond_orders_[i]);
+ }
+ }
+ }
+ }
+ }
+ return omf_ptr;
+}
+
+void OMF::Trace(const String& cname, const String& aname,
+ std::vector<int>& rnums, geom::Vec3List& pos) const {
+
+ rnums.clear();
+ pos.clear();
+
+ auto it = chain_data_.find(cname);
+ if(it == chain_data_.end()) {
+ std::stringstream ss;
+ ss << "Cannot get Trace from non-existent chain '"<<cname<<"'.";
+ throw ost::Error(ss.str());
+ }
+ ChainDataPtr chain_data = it->second;
+
+ int res_idx = 0;
+ int pos_idx = 0;
+ for(auto res_def_idx: chain_data->res_def_indices) {
+ const ResidueDefinition& res_def = residue_definitions_[res_def_idx];
+ int a_idx = res_def.GetIdx(aname);
+ if(a_idx != -1) {
+ rnums.push_back(chain_data->rnums[res_idx]);
+ pos.push_back(chain_data->positions[pos_idx + a_idx]);
+ }
+ ++res_idx;
+ pos_idx += res_def.anames.size();
+ }
+}
+
void OMF::ToStream(std::ostream& stream) const {
uint16_t magic_number = 42;
@@ -5544,6 +5656,14 @@ std::vector<Real> OMF::GetAvgBFactors(const String& cname) const {
return avg_bfactors;
}
+const std::vector<Real>& OMF::GetOccupancies(const String& cname) const {
+ auto it = chain_data_.find(cname);
+ if(it == chain_data_.end()) {
+ throw ost::Error("Provided chain name not in OMF structure");
+ }
+ return it->second->occupancies;
+}
+
String OMF::GetSequence(const String& cname) const {
auto it = chain_data_.find(cname);
if(it == chain_data_.end()) {
@@ -5557,4 +5677,12 @@ String OMF::GetSequence(const String& cname) const {
return sequence;
}
+const std::vector<int>& OMF::GetRNums(const String& cname) const {
+ auto it = chain_data_.find(cname);
+ if(it == chain_data_.end()) {
+ throw ost::Error("Provided chain name not in OMF structure");
+ }
+ return it->second->rnums;
+}
+
}} //ns
diff --git a/modules/io/src/mol/omf.hh b/modules/io/src/mol/omf.hh
index 7fd8dd331f315bbe5a4ea0f3967c40ef1d8e6339..2fd9c05952f8045cf849e10860e809eb3b0dee10 100644
--- a/modules/io/src/mol/omf.hh
+++ b/modules/io/src/mol/omf.hh
@@ -212,6 +212,13 @@ public:
return this->GetAUChain(name);
}
+ OMFPtr ToAssembly(const std::vector<std::vector<String> >& au_chains,
+ const std::vector<std::vector<geom::Mat4> >& transformations,
+ const std::vector<std::vector<std::vector<String> > >& bu_chains) const;
+
+ void Trace(const String& cname, const String& aname,
+ std::vector<int>& rnums, geom::Vec3List& pos) const;
+
int GetVersion() const { return version_; }
static int GetCurrentOMFVersion() { return OMF_VERSION; }
@@ -231,8 +238,21 @@ public:
std::vector<Real> GetAvgBFactors(const String& cname) const;
+ const std::vector<Real>& GetOccupancies(const String& cname) const;
+
String GetSequence(const String& cname) const;
+ const std::vector<int>& GetRNums(const String& cname) const;
+
+ // raw data access - pros only...
+ const std::vector<ResidueDefinition>& GetResidueDefinitions() const {
+ return residue_definitions_;
+ }
+
+ ChainDataPtr GetChainData(const std::string& cname) const {
+ return chain_data_.at(cname);
+ }
+
private:
// only construct with static functions
OMF(): options_(0) { }
diff --git a/modules/io/src/mol/pdb_reader.cc b/modules/io/src/mol/pdb_reader.cc
index af1e5f729fe0fdf0204c6e9e562b69917e64c6b7..d6bdda56ce94e522272755f2f16d80a3bb87d69c 100644
--- a/modules/io/src/mol/pdb_reader.cc
+++ b/modules/io/src/mol/pdb_reader.cc
@@ -88,7 +88,7 @@ void PDBReader::Init(const boost::filesystem::path& loc)
warned_rule_based_=false;
charmm_style_=profile_.dialect=="CHARMM";
num_model_records_=0;
- if (boost::iequals(".gz", boost::filesystem::extension(loc))) {
+ if (boost::iequals(".gz", loc.extension().string())) {
in_.push(boost::iostreams::gzip_decompressor());
}
in_.push(instream_);
@@ -96,7 +96,7 @@ void PDBReader::Init(const boost::filesystem::path& loc)
std::string(strerror(errno)) +
": '" + loc.string() + "'");
line_num_=0;
- if(boost::iequals(boost::filesystem::extension(loc), ".pqr")) {
+ if(boost::iequals(loc.extension().string(), ".pqr")) {
is_pqr_=true;
} else {
is_pqr_=false;
diff --git a/modules/io/src/mol/pdb_writer.cc b/modules/io/src/mol/pdb_writer.cc
index 265a8a024d705a0e14f6d94acdad54245537fd1a..53880452517678584bf844f5ea5d108e36fac9c4 100644
--- a/modules/io/src/mol/pdb_writer.cc
+++ b/modules/io/src/mol/pdb_writer.cc
@@ -392,10 +392,10 @@ PDBWriter::PDBWriter(const boost::filesystem::path& filename,
charmm_style_(profile.dialect=="CHARMM"), is_pqr_(false),
profile_(profile), filename_("")
{
- if (boost::iequals(".pqr", boost::filesystem::extension(filename))) {
+ if (boost::iequals(".pqr", filename.extension().string())) {
is_pqr_=true;
}
- if (boost::iequals(".gz", boost::filesystem::extension(filename))) {
+ if (boost::iequals(".gz", filename.extension().string())) {
out_.push(boost::iostreams::gzip_compressor());
}
out_.push(outstream_);
@@ -411,10 +411,10 @@ PDBWriter::PDBWriter(const String& filename, const IOProfile& profile):
std::string(strerror(errno)) +
": '" + filename + "'");
}
- if (boost::iequals(".pqr", boost::filesystem::extension(filename))) {
+ if (boost::iequals(".pqr", boost::filesystem::path(filename).extension().string())) {
is_pqr_=true;
}
- if (boost::iequals(".gz", boost::filesystem::extension(filename))) {
+ if (boost::iequals(".gz", boost::filesystem::path(filename).extension().string())) {
out_.push(boost::iostreams::gzip_compressor());
}
out_.push(outstream_);
diff --git a/modules/io/src/mol/sdf_reader.cc b/modules/io/src/mol/sdf_reader.cc
index edafc0ff1cb401af7aa63878a8f5074799aa3bf0..31efdd7644fe0127d486a74d2131596b7af6a3df 100644
--- a/modules/io/src/mol/sdf_reader.cc
+++ b/modules/io/src/mol/sdf_reader.cc
@@ -122,7 +122,7 @@ void SDFReader::Import(mol::EntityHandle& ent)
void SDFReader::ClearState(const boost::filesystem::path& loc)
{
- if (boost::iequals(".gz", boost::filesystem::extension(loc))) {
+ if (boost::iequals(".gz", loc.extension().string())) {
in_.push(boost::iostreams::gzip_decompressor());
}
in_.push(instream_);
diff --git a/modules/io/src/mol/star_writer.cc b/modules/io/src/mol/star_writer.cc
index 73ff08f9460c14db311a149cdc240ce19ffcd6b1..f426848f3191b730b7146174f860868edd69934d 100644
--- a/modules/io/src/mol/star_writer.cc
+++ b/modules/io/src/mol/star_writer.cc
@@ -49,7 +49,7 @@ void StarWriter::Write(const String& data_name, const String& filename) {
": '" + filename + "'");
}
boost::iostreams::filtering_stream<boost::iostreams::output> stream;
- if (boost::iequals(".gz", boost::filesystem::extension(filename))) {
+ if (boost::iequals(".gz", boost::filesystem::path(filename).extension().string())) {
stream.push(boost::iostreams::gzip_compressor());
}
stream.push(fstream);
diff --git a/modules/io/src/mol/star_writer.hh b/modules/io/src/mol/star_writer.hh
index 53923e957bbea13eb0f20d450c30984f98d78bea..8ae465bf87f62b4e84b2f1c650d61b39b1a9e567 100644
--- a/modules/io/src/mol/star_writer.hh
+++ b/modules/io/src/mol/star_writer.hh
@@ -107,126 +107,137 @@ public:
if(string_value == "") {
value.value_ = "?";
} else {
- // string requires quotes if any of the following is True
- // information from https://www.iucr.org/resources/cif/spec/version1.1/cifsyntax
- // * space in string
- // * any string that starts with any of the following strings
- // * _
- // * #
- // * $
- // * '
- // * "
- // * [
- // * ]
- // * ;
- // * data_ (case insensitive)
- // * save_ (case insensitive)
- // * any string that is equal to any of the following reserved words
- // * loop_ (case insensitive)
- // * stop_ (case insensitive)
- // * global_ (case insensitive)
- bool needs_quotes = false;
-
- // space in string
- for(char c: string_value) {
- if(isspace(c)) {
- needs_quotes = true;
- break;
- }
+ if(StarWriterValue::HasNewline(string_value)) {
+ value.value_ = "\n;" + string_value + "\n;\n";
+ }
+ else if(StarWriterValue::NeedsQuotes(string_value)) {
+ value.value_ = "\"" + string_value + "\"";
+ }
+ else {
+ value.value_ = string_value;
}
+ }
+ return value;
+ }
- // any string that starts with any of the special single characters
- if(!needs_quotes) {
- switch(string_value[0]) {
- case '_': {
- needs_quotes = true;
- break;
- }
- case '#': {
- needs_quotes = true;
- break;
- }
- case '$': {
- needs_quotes = true;
- break;
- }
- case '\'': {
- needs_quotes = true;
- break;
- }
- case '\"': {
- needs_quotes = true;
- break;
- }
- case '[': {
- needs_quotes = true;
- break;
- }
- case ']': {
- needs_quotes = true;
- break;
- }
- case ';': {
- needs_quotes = true;
- break;
- }
- }
+ static bool NeedsQuotes(const String& v) {
+
+ // string requires quotes if any of the following is True
+ // information from https://www.iucr.org/resources/cif/spec/version1.1/cifsyntax
+ // * space in string
+ // * any string that starts with any of the following strings
+ // * _
+ // * #
+ // * $
+ // * '
+ // * "
+ // * [
+ // * ]
+ // * ;
+ // * data_ (case insensitive)
+ // * save_ (case insensitive)
+ // * any string that is equal to any of the following reserved words
+ // * loop_ (case insensitive)
+ // * stop_ (case insensitive)
+ // * global_ (case insensitive)
+
+ // space in string
+ for(char c: v) {
+ if(isspace(c) && c != '\n') {
+ // linebreaks evaluate to true in isspace but do not need quotes
+ // they are handled with semi-colons
+ return true;
}
+ }
- // any string that starts with any of the special multi character thingies
- if(!needs_quotes && string_value.size() >= 5 && string_value[4] == '_') {
- // need to do case insensitive checking
- if((string_value[0] == 'd' || string_value[0] == 'D') &&
- (string_value[1] == 'a' || string_value[1] == 'A') &&
- (string_value[2] == 't' || string_value[2] == 'T') &&
- (string_value[3] == 'a' || string_value[3] == 'A')) {
- needs_quotes = true;
- }
- if((string_value[0] == 's' || string_value[0] == 'S') &&
- (string_value[1] == 'a' || string_value[1] == 'A') &&
- (string_value[2] == 'v' || string_value[2] == 'V') &&
- (string_value[3] == 'e' || string_value[3] == 'E')) {
- needs_quotes = true;
- }
+ // any string that starts with any of the special single characters
+ switch(v[0]) {
+ case '_': {
+ return true;
+ }
+ case '#': {
+ return true;
+ }
+ case '$': {
+ return true;
+ }
+ case '\'': {
+ return true;
}
+ case '\"': {
+ return true;
+ }
+ case '[': {
+ return true;
+ }
+ case ']': {
+ return true;
+ }
+ case ';': {
+ return true;
+ }
+ default: {
+ break;
+ }
+ }
- // any string that is exactly one of the reserved words
- if(!needs_quotes && string_value.size() == 5 && string_value[4] == '_') {
- // need to do case insensitive checking
- if((string_value[0] == 'l' || string_value[0] == 'L') &&
- (string_value[1] == 'o' || string_value[1] == 'O') &&
- (string_value[2] == 'o' || string_value[2] == 'O') &&
- (string_value[3] == 'p' || string_value[3] == 'P')) {
- needs_quotes = true;
- }
- if((string_value[0] == 's' || string_value[0] == 'S') &&
- (string_value[1] == 't' || string_value[1] == 'T') &&
- (string_value[2] == 'o' || string_value[2] == 'O') &&
- (string_value[3] == 'p' || string_value[3] == 'P')) {
- needs_quotes = true;
- }
+ // any string that starts with any of the special multi character thingies
+ if(v.size() >= 5 && v[4] == '_') {
+ // need to do case insensitive checking
+ if((v[0] == 'd' || v[0] == 'D') &&
+ (v[1] == 'a' || v[1] == 'A') &&
+ (v[2] == 't' || v[2] == 'T') &&
+ (v[3] == 'a' || v[3] == 'A')) {
+ return true;
+ }
+ if((v[0] == 's' || v[0] == 'S') &&
+ (v[1] == 'a' || v[1] == 'A') &&
+ (v[2] == 'v' || v[2] == 'V') &&
+ (v[3] == 'e' || v[3] == 'E')) {
+ return true;
}
+ }
- if(!needs_quotes && string_value.size() == 7 && string_value[6] == '_') {
- // need to do case insensitive checking
- if((string_value[0] == 'g' || string_value[0] == 'G') &&
- (string_value[1] == 'l' || string_value[1] == 'L') &&
- (string_value[2] == 'o' || string_value[2] == 'O') &&
- (string_value[3] == 'b' || string_value[3] == 'B') &&
- (string_value[4] == 'a' || string_value[4] == 'A') &&
- (string_value[5] == 'l' || string_value[5] == 'L')) {
- needs_quotes = true;
- }
+ // any string that is exactly one of the reserved words
+ if(v.size() == 5 && v[4] == '_') {
+ // need to do case insensitive checking
+ if((v[0] == 'l' || v[0] == 'L') &&
+ (v[1] == 'o' || v[1] == 'O') &&
+ (v[2] == 'o' || v[2] == 'O') &&
+ (v[3] == 'p' || v[3] == 'P')) {
+ return true;
+ }
+ if((v[0] == 's' || v[0] == 'S') &&
+ (v[1] == 't' || v[1] == 'T') &&
+ (v[2] == 'o' || v[2] == 'O') &&
+ (v[3] == 'p' || v[3] == 'P')) {
+ return true;
}
+ }
- if(needs_quotes) {
- value.value_ = "\"" + string_value + "\"";
- } else {
- value.value_ = string_value;
+ if(v.size() == 7 && v[6] == '_') {
+ // need to do case insensitive checking
+ if((v[0] == 'g' || v[0] == 'G') &&
+ (v[1] == 'l' || v[1] == 'L') &&
+ (v[2] == 'o' || v[2] == 'O') &&
+ (v[3] == 'b' || v[3] == 'B') &&
+ (v[4] == 'a' || v[4] == 'A') &&
+ (v[5] == 'l' || v[5] == 'L')) {
+ return true;
}
}
- return value;
+ return false;
}
+
+ static bool HasNewline(const String& v) {
+ for(char c: v) {
+ if(c == '\n') {
+ return true;
+ }
+ }
+ return false;
+ }
+
const String& GetValue() const { return value_; }
private:
String value_;
@@ -315,9 +326,14 @@ public:
desc_.ToStream(s);
int desc_size = desc_.GetSize();
for(size_t i = 0; i < data_.size(); ++i) {
- s << data_[i].GetValue();
+ const String& v = data_[i].GetValue();
+ s << v;
+ bool ends_with_newline = v.back() == '\n';
if((i+1) % desc_size == 0) {
- s << std::endl;
+ // no need for newline if the last item ended with a newline anyways
+ if(!ends_with_newline) {
+ s << std::endl;
+ }
} else {
s << ' ';
}
diff --git a/modules/io/src/mol/surface_io_msms_handler.cc b/modules/io/src/mol/surface_io_msms_handler.cc
index 25c45b92576e8c35ffc241d6e0021b58becb601f..9c10752b387d9935627449b8141b66d608370688 100644
--- a/modules/io/src/mol/surface_io_msms_handler.cc
+++ b/modules/io/src/mol/surface_io_msms_handler.cc
@@ -33,8 +33,11 @@ namespace {
std::pair<bf::path,bf::path> detect_files(const bf::path& loc)
{
- return std::make_pair(bf::change_extension(loc, ".vert"),
- bf::change_extension(loc, ".face"));
+ bf::path vert_loc = loc;
+ bf::path face_loc = loc;
+ vert_loc.replace_extension(".vert");
+ face_loc.replace_extension(".face");
+ return std::make_pair(vert_loc, face_loc);
}
}
diff --git a/modules/io/src/seq/hhm_io_handler.cc b/modules/io/src/seq/hhm_io_handler.cc
index 3d976a57142b09be9e355bdcbfe0418cdc3b2f6d..9f69691a5ac00154b616b30305dfcae4a62b7f6e 100644
--- a/modules/io/src/seq/hhm_io_handler.cc
+++ b/modules/io/src/seq/hhm_io_handler.cc
@@ -130,7 +130,7 @@ void HhmIOHandler::Import(seq::ProfileHandle& prof,
throw IOException("Could not open " + loc.string());
}
// add unzip if necessary
- if (boost::iequals(".gz", boost::filesystem::extension(loc))) {
+ if (boost::iequals(".gz", loc.extension().string())) {
in.push(boost::iostreams::gzip_decompressor());
}
in.push(stream);
diff --git a/modules/io/src/seq/pssm_io_handler.cc b/modules/io/src/seq/pssm_io_handler.cc
index 892bf10c74bc9d49c205f2b7be1673eea187cff3..ba0b898b722a102461dc91586d1f5fde23be0c72 100644
--- a/modules/io/src/seq/pssm_io_handler.cc
+++ b/modules/io/src/seq/pssm_io_handler.cc
@@ -44,7 +44,7 @@ void PssmIOHandler::Import(seq::ProfileHandle& prof,
throw IOException("Could not open " + loc.string());
}
// add unzip if necessary
- if (boost::iequals(".gz", boost::filesystem::extension(loc))) {
+ if (boost::iequals(".gz", loc.extension().string())) {
in.push(boost::iostreams::gzip_decompressor());
}
in.push(stream);
diff --git a/modules/io/tests/test_io_omf.py b/modules/io/tests/test_io_omf.py
index 0c618b015683e8407ab443d75e5a335f6fa5749a..b1bffdccb1bd83350a0850bda68818891582584b 100644
--- a/modules/io/tests/test_io_omf.py
+++ b/modules/io/tests/test_io_omf.py
@@ -3,6 +3,7 @@ import math
from ost import geom
from ost import io
+from ost import mol
def compare_atoms(a1, a2, occupancy_thresh = 0.01, bfactor_thresh = 0.01,
dist_thresh = 0.001):
@@ -78,7 +79,7 @@ def compare_bonds(ent1, ent2):
def compare_ent(ent1, ent2, at_occupancy_thresh = 0.01,
at_bfactor_thresh = 0.01, at_dist_thresh = 0.001,
skip_ss=False, skip_cnames = False, skip_bonds = False,
- skip_rnums=False, bu_idx = None):
+ skip_rnums=False, bu_idx = None, ignore_chain_order=False):
if bu_idx is not None:
if ent1.GetName() + ' ' + str(bu_idx) != ent2.GetName():
return False
@@ -87,6 +88,11 @@ def compare_ent(ent1, ent2, at_occupancy_thresh = 0.01,
return False
chain_names_one = [ch.GetName() for ch in ent1.chains]
chain_names_two = [ch.GetName() for ch in ent2.chains]
+
+ if ignore_chain_order:
+ chain_names_one = sorted(chain_names_one)
+ chain_names_two = sorted(chain_names_two)
+
if skip_cnames:
# only check whether we have the same number of chains
if len(chain_names_one) != len(chain_names_two):
@@ -94,7 +100,9 @@ def compare_ent(ent1, ent2, at_occupancy_thresh = 0.01,
else:
if chain_names_one != chain_names_two:
return False
- for ch1, ch2 in zip(ent1.chains, ent2.chains):
+ for cname1, cname2 in zip(chain_names_one, chain_names_two):
+ ch1 = ent1.FindChain(cname1)
+ ch2 = ent2.FindChain(cname2)
if not compare_chains(ch1, ch2,
at_occupancy_thresh = at_occupancy_thresh,
at_bfactor_thresh = at_bfactor_thresh,
@@ -201,6 +209,34 @@ class TestOMF(unittest.TestCase):
self.assertFalse(compare_ent(self.ent, loaded_ent))
self.assertTrue(compare_ent(self.ent, loaded_ent, at_dist_thresh=0.5))
+ def test_assembly_construction(self):
+ omf = io.OMF.FromEntity(self.ent)
+ bu_infos = [mol.alg.BUInfo(bu) for bu in self.info.GetBioUnits()]
+ self.assertEqual(len(bu_infos), 1)
+ bu_info = bu_infos[0]
+ omf_assembly = omf.ToAssembly(bu_info)
+ ent_assembly = mol.alg.CreateBU(self.ent, bu_info)
+
+ self.assertTrue(compare_ent(omf_assembly.GetEntity(), ent_assembly,
+ ignore_chain_order=True))
+
+ def test_trace(self):
+ omf = io.OMF.FromEntity(self.ent)
+ rnums, pos = omf.Trace("B", "CA")
+
+ ent_rnums = list()
+ ent_pos = geom.Vec3List()
+ for r in self.ent.FindChain("B").residues:
+ ca = r.FindAtom("CA")
+ if ca.IsValid():
+ ent_rnums.append(r.GetNumber().GetNum())
+ ent_pos.append(ca.GetPos())
+
+ self.assertEqual(rnums, ent_rnums)
+ for a,b in zip(pos, ent_pos):
+ d = geom.Distance(a,b)
+ self.assertTrue(d < 0.001)
+
if __name__== '__main__':
from ost import testutils
diff --git a/modules/mol/alg/doc/biounits.rst b/modules/mol/alg/doc/biounits.rst
new file mode 100644
index 0000000000000000000000000000000000000000..47d3c1af9b7334020de3ca35974392acb2919f5e
--- /dev/null
+++ b/modules/mol/alg/doc/biounits.rst
@@ -0,0 +1,73 @@
+Biounits
+================================================================================
+
+Biological assemblies, i.e. biounits, are an integral part of mmCIF files and
+their construction is fully defined in :class:`ost.io.MMCifInfoBioUnit`.
+:func:`ost.io.MMCifInfoBioUnit.PDBize` provides one possibility to construct
+such biounits with compatibility with the PDB format in mind. That is single
+character chain names, dumping all ligands in one chain etc. Here we provide a
+more mmCIF-style way of constructing biounits. This can either be done starting
+from a :class:`ost.io.MMCifInfoBioUnit` or the derived
+:class:`ost.mol.alg.BUInfo`. The latter is a minimalistic representation of
+:class:`ost.io.MMCifInfoBioUnit` and can be serialized to a byte string.
+
+.. class:: BUInfo(mmcif_buinfo):
+
+ Preprocesses data from :class:`ost.io.MMCifInfoBioUnit` that are required
+ to construct a biounit from an assymetric unit. Can be serialized.
+
+ :param mmcif_buinfo: Biounit definition
+ :type mmcif_buinfo: :class:`ost.io.MMCifInfoBioUnit`
+
+ .. method:: ToBytes()
+
+ :returns: A byte string from which the object can be reconstructed.
+
+ .. staticmethod:: FromBytes(byte_string)
+
+ :param byte_string: Can be created with :func:`ToBytes`
+ :returns: A :class:`BUInfo` object
+
+.. function:: CreateBU(asu, bu_info)
+
+ Constructs a biounit given an assymetric unit and transformation
+ information. The following properties are copied from the assymetric
+ unit and are expected to be set (this is the case if you use
+ :func:`ost.io.LoadMMCIF` for the assymetric unit):
+
+ * Chain level:
+
+ * Chain type (see :attr:`ost.mol.ChainHandle.type`)
+
+ * Residue level:
+
+ * Chem type (see :attr:`ost.mol.ResidueHandle.chem_type`)
+ * Chem class (:attr:`ost.mol.ResidueHandle.chem_class`)
+ * One letter code (see :attr:`ost.mol.ResidueHandle.one_letter_code`)
+ * Secondary structure (see :attr:`ost.mol.ResidueHandle.sec_structure`)
+ * IsProtein and IsLigand properties (see :attr:`ost.mol.ResidueHandle.is_protein`/:attr:`ost.mol.ResidueHandle.is_ligand`)
+
+ Each chain in the returned biounit can be referenced back to the
+ assymetric unit as they follow a standardised naming scheme:
+ <*idx*>.<*asu_cname*>, where *asu_cname* is the chain name in the assymetric
+ unit and *idx* is the nth occurence of that chain in the biounit with
+ one based indexing. There is a quirk though. An index of 1, for example 1.A,
+ is reserved for the original AU chain with identity transform (read: no
+ transform) applied. If a certain AU chain only occurs with an actual
+ transform applied, numbering starts at 2.
+
+ .. warning::
+ There is the (rare) possibility that a AU chain that has only identity
+ transform applied is not named 1.<au_cname>.
+ As of january 2024, there are 3 pdb entries (8qn6, 8x1h, 2c0x) where
+ the same AU chain with identity transform occurs several times in the same
+ biounit. This is likely an error in the respective mmCIF files as the
+ resulting chains sit on top of each other. OST just names the FIRST
+ occurence as 1.<au_cname>.
+
+
+ :param asu: The assymetric unit
+ :type asu: :class:`ost.mol.EntityHandle`
+ :param bu_info: Info object
+ :type bu_info: :class:`MMCifInfoBioUnit`/:class:`BUInfo`
+ :returns: A :class:`ost.mol.EntityHandle` of the requested biounit
\ No newline at end of file
diff --git a/modules/mol/alg/doc/gdt.rst b/modules/mol/alg/doc/gdt.rst
new file mode 100644
index 0000000000000000000000000000000000000000..f83c15ee118a89fa8f81beb2655fd583019d2917
--- /dev/null
+++ b/modules/mol/alg/doc/gdt.rst
@@ -0,0 +1,56 @@
+GDT - Global Distance Test
+================================================================================
+
+Implements the GDT score, i.e. identifies the largest number of positions
+that can be superposed within a given distance threshold. The final
+GDT score is then the returned number divided by the total number of
+reference positioons. The algorithm is similar to what is described for
+the LGA tool but simpler. Therefore, the fractions reported by OpenStructure
+tend to be systematically lower. For benchmarking we computed the full GDT_TS,
+i.e. average GDT for distance thresholds [1, 2, 4, 8], on all CASP15 TS
+models. 96.5% of differences to the LGA results from the predictioncenter are
+within 2 GDT points and 99.2% are within 3 GDT points. The max difference
+is 7.39 GDT points.
+
+The algorithm expects two position lists of same length and applies a sliding
+window with specified length to define a subset of position pairs as starting
+point for iterative superposition. Each iterative superposition applies the
+following steps:
+
+- Compute minimal RMSD superposition on subset of position pairs
+- Apply superposition on all model positions
+- Compute pairwise distances of all model positions and reference positions
+- Define new subset of position pairs: pairs within distance threshold
+- Stop if subset doesn't change anymore
+
+The subset in any of the iterations which is largest is stored.
+
+This is done for each sliding window position and the largest subset ever
+observed is reported. To avoid long runtimes for large problem sizes, the
+sliding window is not applied on each possible position but is capped.
+If the number of positions is larger than this threshold, the sliding
+window is only applied on N equidistant locations.
+
+.. function:: GDT(mdl_pos, ref_pos, window_size, max_windows, distance_thresh)
+
+ Returns number of positions that can be superposed within
+ *distance_thresh* and the respective transformation matrix.
+
+ :param mdl_pos: Positions representing the model, typically alpha-carbon
+ positions
+ :param ref_pos: Positions representing the reference, typically
+ alpha-carbon positions
+ :param window_size: Size of the sliding window that is used to serve as
+ starting point for iterative superposition.
+ The described benchmark was done with a value of 7.
+ :param max_windows: Cap for number of starting points. The described
+ benchmark was done with a value of 1000.
+ :param distance_thresh: Distance threshold for GDT algorithm
+ :type mdl_pos: :class:`ost.geom.Vec3List`
+ :type ref_pos: :class:`ost.geom.Vec3List`
+ :type window_size: :class:`int`
+ :type max_windows: :class:`int`
+ :type distance_thresh: :class:`float`
+ :returns: :class:`tuple` with first element being the number of
+ superposable positions (:class:`int`) and the second element the
+ transformation matrix (:class:`ost.geom.Mat4`)
\ No newline at end of file
diff --git a/modules/mol/alg/doc/lddt.rst b/modules/mol/alg/doc/lddt.rst
index ae4e6d3d01cbcde6af206ca46cdd1d734c6a7fdb..9a72fce783051346df2242e50f502621e51f1032 100644
--- a/modules/mol/alg/doc/lddt.rst
+++ b/modules/mol/alg/doc/lddt.rst
@@ -1,279 +1,77 @@
-:orphan:
+Local Distance Difference Test (LDDT)
+================================================================================
-========================
-lDDT binary (deprecated)
-========================
+.. note::
-.. warning::
+ This is a new implementation of LDDT, introduced in OpenStructure 2.4 with
+ focus on supporting quaternary structure and compounds beyond the 20
+ standard proteinogenic amino acids.
+ The :doc:`previous LDDT code <lddt_deprecated>` that comes with
+ `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_ is
+ considered deprecated.
- The executable that refers to
- `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_
- is considered deprecated. This documentation still exists for
- reference but you should consider using the ``compare-structures`` action
- (:ref:`ost compare structures`) which utilizes the latest lDDT implementation
- that can deal with quaternary structures and compounds beyond the 20
- standard proteinogenic amino acids.
-
-
--------------------------------------
-Where can I find the lDDT executable?
--------------------------------------
-
-The lDDT executable can be found at <YOUR-OST-STAGE-DIR>/bin/
-
-------------
-Basic Usage
-------------
-
-To calculate the lDDT for one PDB file (mdl1.pdb) against the reference structure stored in ref.pdb, use the following command; the local and global lDDT scores for each model are printed to the terminal:
-
-.. code-block:: bash
-
- lddt mdl1.pdb ref.pdb
-
-Similarly it is possible to calculate the lDDT for a list of PDB files:
-
-.. code-block:: bash
-
- lddt mdl1.pdb mdl2.pdb mdl3.pdb ref.pdb
-
-Or for multiple reference structures at the same time (please find at the bottom of the page an example of usage):
-
-.. code-block:: bash
-
- lddt mdl1.pdb ref1.pdb,ref2.pdb,ref3.pdb
-
-------------
-All Options
-------------
-
-The lddt executable supports several other command line options, please find them following:
-
-.. code-block:: bash
-
- lddt [options] <mod1> [mod1 [mod2]] <re1>[,ref2,ref3]
-
- -s selection performed on ref
- -c use Calphas only
- -f perform structural checks and filter input data
- -t fault tolerant parsing
- -p <file> use specified parmeter file. Mandatory
- -v <level> verbosity level (0=results only,1=problems reported, 2=full report)
- -b <value> tolerance in stddevs for bonds
- -a <value> tolerance in stddevs for angles
- -r <value> distance inclusion radius
- -i <value> sequence separation
- -e print version
- -x ignore residue name consistency checks
-
-
-=================
-lDDT - Use cases
-=================
+.. note::
---------------------
-Model Quality Checks
---------------------
-
-When the lddt executable is called with the -f option, the program performs some
-stereo-chemical and steric clashing checks before computing the lDDT scores. When
-using this option, the user must also provide a text file containing average bond
-lengths,angle widths and minimum clashing distances. lddt ships with a default
-parameter file based on Engh and Huber parameters, and on the atomic radii as
-defined in the Cambridge Structural Database. This file is human readable and can
-be modified with a text editor. The location of the file must be passed to the
-lddt executable using the -p parameter.
-
-For example:
-
-.. code-block:: bash
-
- lddt -f -p stereo_chemical_params.txt mdl1.pdb ref.pdb
-
-When the model quality checks are performed, the global and local lDDT scores are
-preceded in the output text by some information on the outcome of the tests. The
-number of serious stereo-chemical violations and steric-clashes in the structure
-is reported, along with some statistics on the global model quality. The local and
-global lDDT scores are also adjusted according to the outcome of the tests. When
-stereochemical violations or steric clashes happen in the side-chain of a residue,
-all distances involving atoms of that side-chain are automatically considered
-non-conserved. When the violations involve backbone atoms of a residue, all
-distances containing atoms of the residue are considered non-conserved.
-
-
------------------------
-Custom Inclusion Radius
------------------------
-
-The lDDT score evaluates distances between atoms lying closer than a predermined
-inclusion radius. By default the radius is set to 15 Angstroms, but the user can
-override this value by passing a new one to the lddt executable through the -r
-parameter (in Angstroms):
-
-For example:
-
-.. code-block:: bash
-
- lddt -r 10.0 mdl1.pdb ref.pdb
-
-------------------
-Consistency Checks
-------------------
-
-When comparing structures, the lddt executable does not perform any chain name
-checks. It only processes the first chain in each structure, irrespective of the
-name. It does, however, perform a check on residue names, to make sure that the
-structures are correctly aligned. The lddt executable will stop with an error if
-the names of the residues being compared do not match. If the user needs for
-specific reasons to override this behavior and skip the check, the lddt executable
-can be called using the -x option. For example:
-
-For example:
-
-.. code-block:: bash
-
- lddt -x mdl1.pdb ref.pdb
-
--------------------------
-Custom Quality Parameters
--------------------------
-
-The lddt executable uses several thresholds to determine how serious stereo-
-chemical violations and steric clashes are. For Bonds and Angles, the parameter
-file contains typical average lengths and widths, together with expected standard
-deviations for their measurements in protein structures. A violation is flagged as
-serious by lDDT when the measured value deviates from the expected one by more
-than a predefined number of standard deviations. By default this value is 12, but
-the user can override the default tolerance thresholds using the -b and -a flags,
-for bonds and angles respectively.
-
-For steric clashes, the lddt executable recovers atomic radii and clashing
-tolerance distances from the parameter file, depending on the atomic element under
-investigation.
+ :class:`lddt.lDDTScorer` provides the raw Python API to compute LDDT but
+ stereochemistry checks as described in
+ `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_
+ must be done seperately. You may want to check out the
+ ``compare-structures`` action (:ref:`ost compare structures`) to
+ compute LDDT with pre-processing and support for quaternary structures.
-For example:
-.. code-block:: bash
+.. autoclass:: ost.mol.alg.lddt.lDDTScorer
+ :members:
- lddt -f -p stereo_chemical_params.txt -b 8 -a 8 mdl1.pdb ref.pdb
+.. autoclass:: ost.mol.alg.lddt.SymmetrySettings
+ :members:
+.. autofunction:: ost.mol.alg.lddt.GetDefaultSymmetrySettings
------------------------------
-Multiple Reference Structures
------------------------------
+.. autoclass:: ost.mol.alg.lddt.CustomCompound
+ :members:
-lDDT allows the use of multiple reference structures at the same time (please see
-the manuscript referenced above for details). In order to use multiple references,
-simply add them to the first ref.pdb file, separated by a comma.
+.. class:: lDDTSettings(radius=15, \
+ sequence_separation=0, \
+ cutoffs=(0.5, 1.0, 2.0, 4.0), \
+ label="locallddt")
-For example:
+ Object containing the settings used for LDDT calculations.
-.. code-block:: bash
+ :param radius: Sets :attr:`radius`.
+ :param sequence_separation: Sets :attr:`sequence_separation`.
+ :param cutoffs: Sets :attr:`cutoffs`.
+ :param label: Sets :attr:`label`.
- lddt mdl1.pdb ref1.pdb,ref2.pdb,ref3.pdb
+ .. attribute:: radius
-----------------
-Output Verbosity
-----------------
+ Distance inclusion radius.
-By default the lddt executable only outputs the values of the global and local
-scores. However, users can tweak the verbosity of the output using the -v
-parameters. The devault verbosity level is 0 (scores only). Other available
-levels are: 1 (print information about non conserved distances and failed
-quality checks, if performed) and 2 (print information on all distances and
-all quality checks if performed)
+ :type: :class:`float`
-For example:
+ .. attribute:: sequence_separation
-.. code-block:: bash
+ Sequence separation.
- lddt -v 1 -f -p stereo_chemical_params.txt mdl1.pdb ref.pdb
+ :type: :class:`int`
-WARNING: Verbosity levels 1 and 2 can generate a large amount of output text,
-especially with large structures and multiple models being evaluated.
+ .. attribute:: cutoffs
-===============
-lDDT Python API
-===============
+ List of thresholds used to determine distance conservation.
-One can replicate the binary using simple python script:
+ :type: :class:`list` of :class:`float`
-.. code-block:: python
+ .. attribute:: label
- #! /bin/env python
- """Run lDDT from within script."""
- from ost.io import LoadPDB
- from ost.mol.alg import (CleanlDDTReferences,
- PreparelDDTGlobalRDMap,
- lDDTSettings,
- CheckStructure,
- LocalDistDiffTest,
- GetlDDTPerResidueStats,
- PrintlDDTPerResidueStats,
- ResidueNamesMatch)
- from ost.io import ReadStereoChemicalPropsFile
+ The base name for the ResidueHandle properties that store the local scores.
- model_path = "Path to your model pdb file"
- reference_path = "Path to your reference pdb file"
- structural_checks = True
- bond_tolerance = 12
- angle_tolerance = 12
- cutoffs = [0.5, 1.0, 2.0, 4.0]
- #
- # Load model and prepare its view
- model = LoadPDB(model_path)
- model_view = model.GetChainList()[0].Select("peptide=true")
- #
- # Prepare references - it should be alist of EntityView(s)
- references = [LoadPDB(reference_path).CreateFullView()]
- #
- # Initialize settings with default parameters and print them
- settings = lDDTSettings()
- settings.PrintParameters()
+ :type: :class:`str`
- #
- # Clean up references
- CleanlDDTReferences(references)
- #
- # Prepare residue map from references
- rdmap = PreparelDDTGlobalRDMap(references,
- cutoffs=cutoffs,
- sequence_separation=settings.sequence_separation,
- radius=settings.radius)
- #
- # This part is optional and it depends on our settings parameter
- if structural_checks:
- stereochemical_parameters = ReadStereoChemicalPropsFile()
- CheckStructure(ent=model_view,
- bond_table=stereochemical_parameters.bond_table,
- angle_table=stereochemical_parameters.angle_table,
- nonbonded_table=stereochemical_parameters.nonbonded_table,
- bond_tolerance=bond_tolerance,
- angle_tolerance=angle_tolerance)
- #
- # Check consistency
- is_cons = ResidueNamesMatch(model_view, references[0], True)
- print("Consistency check: ", "OK" if is_cons else "ERROR")
- #
- # Calculate lDDT
- LocalDistDiffTest(model_view,
- references,
- rdmap,
- settings)
- #
- # Get the local scores
- local_scores = GetlDDTPerResidueStats(model_view,
- rdmap,
- structural_checks,
- settings.label)
- #
- # Pring local scores
- PrintlDDTPerResidueStats(local_scores, structural_checks, len(cutoffs))
+ .. method:: PrintParameters()
-Similar effect could be obtained using lDDTScorer. See :class:`~ost.mol.alg.lDDTScorer`
-for a simple example.
+ Print settings.
+ .. method:: ToString()
-The Python API can be useful when we already have an models and references already
-read in the memory and we do not want run the binary.
-Please refere to specific function documentation for more details.
+ :return: String representation of the lDDTSettings object.
+ :rtype: :class:`str`
\ No newline at end of file
diff --git a/modules/mol/alg/doc/lddt_binary_deprecated.rst b/modules/mol/alg/doc/lddt_binary_deprecated.rst
new file mode 100644
index 0000000000000000000000000000000000000000..ae4e6d3d01cbcde6af206ca46cdd1d734c6a7fdb
--- /dev/null
+++ b/modules/mol/alg/doc/lddt_binary_deprecated.rst
@@ -0,0 +1,279 @@
+:orphan:
+
+========================
+lDDT binary (deprecated)
+========================
+
+.. warning::
+
+ The executable that refers to
+ `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_
+ is considered deprecated. This documentation still exists for
+ reference but you should consider using the ``compare-structures`` action
+ (:ref:`ost compare structures`) which utilizes the latest lDDT implementation
+ that can deal with quaternary structures and compounds beyond the 20
+ standard proteinogenic amino acids.
+
+
+-------------------------------------
+Where can I find the lDDT executable?
+-------------------------------------
+
+The lDDT executable can be found at <YOUR-OST-STAGE-DIR>/bin/
+
+------------
+Basic Usage
+------------
+
+To calculate the lDDT for one PDB file (mdl1.pdb) against the reference structure stored in ref.pdb, use the following command; the local and global lDDT scores for each model are printed to the terminal:
+
+.. code-block:: bash
+
+ lddt mdl1.pdb ref.pdb
+
+Similarly it is possible to calculate the lDDT for a list of PDB files:
+
+.. code-block:: bash
+
+ lddt mdl1.pdb mdl2.pdb mdl3.pdb ref.pdb
+
+Or for multiple reference structures at the same time (please find at the bottom of the page an example of usage):
+
+.. code-block:: bash
+
+ lddt mdl1.pdb ref1.pdb,ref2.pdb,ref3.pdb
+
+------------
+All Options
+------------
+
+The lddt executable supports several other command line options, please find them following:
+
+.. code-block:: bash
+
+ lddt [options] <mod1> [mod1 [mod2]] <re1>[,ref2,ref3]
+
+ -s selection performed on ref
+ -c use Calphas only
+ -f perform structural checks and filter input data
+ -t fault tolerant parsing
+ -p <file> use specified parmeter file. Mandatory
+ -v <level> verbosity level (0=results only,1=problems reported, 2=full report)
+ -b <value> tolerance in stddevs for bonds
+ -a <value> tolerance in stddevs for angles
+ -r <value> distance inclusion radius
+ -i <value> sequence separation
+ -e print version
+ -x ignore residue name consistency checks
+
+
+=================
+lDDT - Use cases
+=================
+
+--------------------
+Model Quality Checks
+--------------------
+
+When the lddt executable is called with the -f option, the program performs some
+stereo-chemical and steric clashing checks before computing the lDDT scores. When
+using this option, the user must also provide a text file containing average bond
+lengths,angle widths and minimum clashing distances. lddt ships with a default
+parameter file based on Engh and Huber parameters, and on the atomic radii as
+defined in the Cambridge Structural Database. This file is human readable and can
+be modified with a text editor. The location of the file must be passed to the
+lddt executable using the -p parameter.
+
+For example:
+
+.. code-block:: bash
+
+ lddt -f -p stereo_chemical_params.txt mdl1.pdb ref.pdb
+
+When the model quality checks are performed, the global and local lDDT scores are
+preceded in the output text by some information on the outcome of the tests. The
+number of serious stereo-chemical violations and steric-clashes in the structure
+is reported, along with some statistics on the global model quality. The local and
+global lDDT scores are also adjusted according to the outcome of the tests. When
+stereochemical violations or steric clashes happen in the side-chain of a residue,
+all distances involving atoms of that side-chain are automatically considered
+non-conserved. When the violations involve backbone atoms of a residue, all
+distances containing atoms of the residue are considered non-conserved.
+
+
+-----------------------
+Custom Inclusion Radius
+-----------------------
+
+The lDDT score evaluates distances between atoms lying closer than a predermined
+inclusion radius. By default the radius is set to 15 Angstroms, but the user can
+override this value by passing a new one to the lddt executable through the -r
+parameter (in Angstroms):
+
+For example:
+
+.. code-block:: bash
+
+ lddt -r 10.0 mdl1.pdb ref.pdb
+
+------------------
+Consistency Checks
+------------------
+
+When comparing structures, the lddt executable does not perform any chain name
+checks. It only processes the first chain in each structure, irrespective of the
+name. It does, however, perform a check on residue names, to make sure that the
+structures are correctly aligned. The lddt executable will stop with an error if
+the names of the residues being compared do not match. If the user needs for
+specific reasons to override this behavior and skip the check, the lddt executable
+can be called using the -x option. For example:
+
+For example:
+
+.. code-block:: bash
+
+ lddt -x mdl1.pdb ref.pdb
+
+-------------------------
+Custom Quality Parameters
+-------------------------
+
+The lddt executable uses several thresholds to determine how serious stereo-
+chemical violations and steric clashes are. For Bonds and Angles, the parameter
+file contains typical average lengths and widths, together with expected standard
+deviations for their measurements in protein structures. A violation is flagged as
+serious by lDDT when the measured value deviates from the expected one by more
+than a predefined number of standard deviations. By default this value is 12, but
+the user can override the default tolerance thresholds using the -b and -a flags,
+for bonds and angles respectively.
+
+For steric clashes, the lddt executable recovers atomic radii and clashing
+tolerance distances from the parameter file, depending on the atomic element under
+investigation.
+
+For example:
+
+.. code-block:: bash
+
+ lddt -f -p stereo_chemical_params.txt -b 8 -a 8 mdl1.pdb ref.pdb
+
+
+-----------------------------
+Multiple Reference Structures
+-----------------------------
+
+lDDT allows the use of multiple reference structures at the same time (please see
+the manuscript referenced above for details). In order to use multiple references,
+simply add them to the first ref.pdb file, separated by a comma.
+
+For example:
+
+.. code-block:: bash
+
+ lddt mdl1.pdb ref1.pdb,ref2.pdb,ref3.pdb
+
+----------------
+Output Verbosity
+----------------
+
+By default the lddt executable only outputs the values of the global and local
+scores. However, users can tweak the verbosity of the output using the -v
+parameters. The devault verbosity level is 0 (scores only). Other available
+levels are: 1 (print information about non conserved distances and failed
+quality checks, if performed) and 2 (print information on all distances and
+all quality checks if performed)
+
+For example:
+
+.. code-block:: bash
+
+ lddt -v 1 -f -p stereo_chemical_params.txt mdl1.pdb ref.pdb
+
+WARNING: Verbosity levels 1 and 2 can generate a large amount of output text,
+especially with large structures and multiple models being evaluated.
+
+===============
+lDDT Python API
+===============
+
+One can replicate the binary using simple python script:
+
+.. code-block:: python
+
+ #! /bin/env python
+ """Run lDDT from within script."""
+ from ost.io import LoadPDB
+ from ost.mol.alg import (CleanlDDTReferences,
+ PreparelDDTGlobalRDMap,
+ lDDTSettings,
+ CheckStructure,
+ LocalDistDiffTest,
+ GetlDDTPerResidueStats,
+ PrintlDDTPerResidueStats,
+ ResidueNamesMatch)
+ from ost.io import ReadStereoChemicalPropsFile
+
+ model_path = "Path to your model pdb file"
+ reference_path = "Path to your reference pdb file"
+ structural_checks = True
+ bond_tolerance = 12
+ angle_tolerance = 12
+ cutoffs = [0.5, 1.0, 2.0, 4.0]
+ #
+ # Load model and prepare its view
+ model = LoadPDB(model_path)
+ model_view = model.GetChainList()[0].Select("peptide=true")
+ #
+ # Prepare references - it should be alist of EntityView(s)
+ references = [LoadPDB(reference_path).CreateFullView()]
+ #
+ # Initialize settings with default parameters and print them
+ settings = lDDTSettings()
+ settings.PrintParameters()
+
+ #
+ # Clean up references
+ CleanlDDTReferences(references)
+ #
+ # Prepare residue map from references
+ rdmap = PreparelDDTGlobalRDMap(references,
+ cutoffs=cutoffs,
+ sequence_separation=settings.sequence_separation,
+ radius=settings.radius)
+ #
+ # This part is optional and it depends on our settings parameter
+ if structural_checks:
+ stereochemical_parameters = ReadStereoChemicalPropsFile()
+ CheckStructure(ent=model_view,
+ bond_table=stereochemical_parameters.bond_table,
+ angle_table=stereochemical_parameters.angle_table,
+ nonbonded_table=stereochemical_parameters.nonbonded_table,
+ bond_tolerance=bond_tolerance,
+ angle_tolerance=angle_tolerance)
+ #
+ # Check consistency
+ is_cons = ResidueNamesMatch(model_view, references[0], True)
+ print("Consistency check: ", "OK" if is_cons else "ERROR")
+ #
+ # Calculate lDDT
+ LocalDistDiffTest(model_view,
+ references,
+ rdmap,
+ settings)
+ #
+ # Get the local scores
+ local_scores = GetlDDTPerResidueStats(model_view,
+ rdmap,
+ structural_checks,
+ settings.label)
+ #
+ # Pring local scores
+ PrintlDDTPerResidueStats(local_scores, structural_checks, len(cutoffs))
+
+Similar effect could be obtained using lDDTScorer. See :class:`~ost.mol.alg.lDDTScorer`
+for a simple example.
+
+
+The Python API can be useful when we already have an models and references already
+read in the memory and we do not want run the binary.
+Please refere to specific function documentation for more details.
diff --git a/modules/mol/alg/doc/mapping_functions.rst b/modules/mol/alg/doc/mapping_functions.rst
new file mode 100644
index 0000000000000000000000000000000000000000..9bd8fa9058393328f8366a1c37a41ec05f5322e3
--- /dev/null
+++ b/modules/mol/alg/doc/mapping_functions.rst
@@ -0,0 +1,49 @@
+Mapping Functions
+================================================================================
+
+These functions convert one residue into another. They are primarily used for standard and modified amino acids.
+
+.. function:: CopyResidue(src_res, dst_res, editor)
+
+ This function copies atoms from a source residue to a destination residue. It calls either
+ :func:`CopyConserved` or :func:`CopyNonConserved` depending on whether the residues are
+ identical or not.
+
+ :param src_res: The source residue.
+ :type src_res: :class:`~ost.mol.ResidueHandle`
+ :param dst_res: The destination residue.
+ :type dst_res: :class:`~ost.mol.ResidueHandle`
+ :param editor: The editor to use for the copy operation.
+ :type editor: :class:`~ost.mol.EntityEditor`
+
+ :returns: The number of atoms copied.
+
+
+.. function:: CopyConserved(src_res, dst_res, editor)
+
+ This function copies atoms under the assumption that the source and destination residues
+ are identical or that the source is a modified version of the destination. It handles
+ modifications and converts selenium to sulfur for specific residues.
+
+ :param src_res: The source residue.
+ :type src_res: :class:`~ost.mol.ResidueHandle`
+ :param dst_res: The destination residue.
+ :type dst_res: :class:`~ost.mol.ResidueHandle`
+ :param editor: The editor to use for the copy operation.
+ :type editor: :class:`~ost.mol.EntityEditor`
+
+ :returns: The number of atoms copied.
+
+
+.. function:: CopyNonConserved(src_res, dst_res, editor)
+
+ This function copies heavy backbone atoms and CBeta from the source to the destination.
+
+ :param src_res: The source residue.
+ :type src_res: :class:`~ost.mol.ResidueHandle`
+ :param dst_res: The destination residue.
+ :type dst_res: :class:`~ost.mol.ResidueHandle`
+ :param editor: The editor to use for the copy operation.
+ :type editor: :class:`~ost.mol.EntityEditor`
+
+ :returns: The number of atoms copied.
\ No newline at end of file
diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst
index aab9fc5e207fa376d227ae4dd3fe8ec4e720f9fe..27e8abc9a7c9e33b04ffc0e45e1697ea8b3afddb 100644
--- a/modules/mol/alg/doc/molalg.rst
+++ b/modules/mol/alg/doc/molalg.rst
@@ -4,6 +4,21 @@
.. module:: ost.mol.alg
:synopsis: Algorithms operating on molecular structures
+Topics
+--------------------------------------------------------------------------------
+
+.. toctree::
+ :maxdepth: 1
+
+ biounits
+ gdt
+ lddt
+ mapping_functions
+ molck
+ steric_clashes
+ superposing_structures
+
+
Submodules
--------------------------------------------------------------------------------
@@ -17,626 +32,11 @@ Submodules
ligand_scoring
qsscore
scoring
+ scoring_base
stereochemistry
structure_analysis
trajectory_analysis
-Local Distance Test scores (lDDT, DRMSD)
---------------------------------------------------------------------------------
-
-.. note::
-
- This is a new implementation of lDDT, introduced in OpenStructure 2.4 with
- focus on supporting quaternary structure and compounds beyond the 20
- standard proteinogenic amino acids.
- The :doc:`previous lDDT code <lddt_deprecated>` that comes with
- `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_ is
- considered deprecated.
-
-.. note::
-
- :class:`lddt.lDDTScorer` provides the raw Python API to compute lDDT but
- stereochemistry checks as described in
- `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_
- must be done seperately. You may want to check out the
- ``compare-structures`` action (:ref:`ost compare structures`) to
- compute lDDT with pre-processing and support for quaternary structures.
-
-
-.. autoclass:: ost.mol.alg.lddt.lDDTScorer
- :members:
-
-.. autoclass:: ost.mol.alg.lddt.SymmetrySettings
- :members:
-
-.. autofunction:: ost.mol.alg.lddt.GetDefaultSymmetrySettings
-
-.. autoclass:: ost.mol.alg.lddt.CustomCompound
- :members:
-
-.. class:: lDDTSettings(radius=15, \
- sequence_separation=0, \
- cutoffs=(0.5, 1.0, 2.0, 4.0), \
- label="locallddt")
-
- Object containing the settings used for lDDT calculations.
-
- :param radius: Sets :attr:`radius`.
- :param sequence_separation: Sets :attr:`sequence_separation`.
- :param cutoffs: Sets :attr:`cutoffs`.
- :param label: Sets :attr:`label`.
-
- .. attribute:: radius
-
- Distance inclusion radius.
-
- :type: :class:`float`
-
- .. attribute:: sequence_separation
-
- Sequence separation.
-
- :type: :class:`int`
-
- .. attribute:: cutoffs
-
- List of thresholds used to determine distance conservation.
-
- :type: :class:`list` of :class:`float`
-
- .. attribute:: label
-
- The base name for the ResidueHandle properties that store the local scores.
-
- :type: :class:`str`
-
- .. method:: PrintParameters()
-
- Print settings.
-
- .. method:: ToString()
-
- :return: String representation of the lDDTSettings object.
- :rtype: :class:`str`
-
-
-GDT - Global Distance Test
---------------------------
-
- Implements the GDT score, i.e. identifies the largest number of positions
- that can be superposed within a given distance threshold. The final
- GDT score is then the returned number divided by the total number of
- reference positioons. The algorithm is similar to what is described for
- the LGA tool but simpler. Therefore, the fractions reported by OpenStructure
- tend to be systematically lower. For benchmarking we computed the full GDT_TS,
- i.e. average GDT for distance thresholds [1, 2, 4, 8], on all CASP15 TS
- models. 96.5% of differences to the LGA results from the predictioncenter are
- within 2 GDT points and 99.2% are within 3 GDT points. The max difference
- is 7.39 GDT points.
-
- The algorithm expects two position lists of same length and applies a sliding
- window with specified length to define a subset of position pairs as starting
- point for iterative superposition. Each iterative superposition applies the
- following steps:
-
- - Compute minimal RMSD superposition on subset of position pairs
- - Apply superposition on all model positions
- - Compute pairwise distances of all model positions and reference positions
- - Define new subset of position pairs: pairs within distance threshold
- - Stop if subset doesn't change anymore
-
- The subset in any of the iterations which is largest is stored.
-
- This is done for each sliding window position and the largest subset ever
- observed is reported. To avoid long runtimes for large problem sizes, the
- sliding window is not applied on each possible position but is capped.
- If the number of positions is larger than this threshold, the sliding
- window is only applied on N equidistant locations.
-
- .. function:: GDT(mdl_pos, ref_pos, window_size, max_windows, distance_thresh)
-
- Returns number of positions that can be superposed within
- *distance_thresh* and the respective transformation matrix.
-
- :param mdl_pos: Positions representing the model, typically alpha-carbon
- positions
- :param ref_pos: Positions representing the reference, typically
- alpha-carbon positions
- :param window_size: Size of the sliding window that is used to serve as
- starting point for iterative superposition.
- The described benchmark was done with a value of 7.
- :param max_windows: Cap for number of starting points. The described
- benchmark was done with a value of 1000.
- :param distance_thresh: Distance threshold for GDT algorithm
- :type mdl_pos: :class:`ost.geom.Vec3List`
- :type ref_pos: :class:`ost.geom.Vec3List`
- :type window_size: :class:`int`
- :type max_windows: :class:`int`
- :type distance_thresh: :class:`float`
- :returns: :class:`tuple` with first element being the number of
- superposable positions (:class:`int`) and the second element the
- transformation matrix (:class:`ost.geom.Mat4`)
-
-
-.. _steric-clashes:
-
-Steric Clashes
---------------------------------------------------------------------------------
-
-The following function detects steric clashes in atomic structures. Two atoms are clashing if their euclidian distance is smaller than a threshold value (minus a tolerance offset).
-
-
-.. function:: FilterClashes(entity, clashing_distances, always_remove_bb=False)
-
- This function filters out residues with non-bonded clashing atoms. If the
- clashing atom is a backbone atom, the complete residue is removed from the
- structure, if the atom is part of the sidechain, only the sidechain atoms are
- removed. This behavior is changed by the *always_remove_bb* flag: when the
- flag is set to True the whole residue is removed even if a clash is just
- detected in the side-chain.
-
- The function returns a view containing all elements (residues, atoms) that
- have not been removed from the input structure, plus a
- :class:`~ost.mol.alg.ClashingInfo` object containing information about the
- detected clashes.
-
- Two atoms are defined as clashing if their distance is shorter than the
- reference distance minus a tolerance threshold. The information about the
- clashing distances and the tolerance thresholds for all possible pairs of
- atoms is passed to the function as a parameter.
-
- Hydrogen and deuterium atoms are ignored by this function.
-
- :param entity: The input entity
- :type entity: :class:`~ost.mol.EntityView` or :class:`~ost.mol.EntityHandle`
- :param clashing_distances: information about the clashing distances
- :type clashing_distances: :class:`~ost.mol.alg.ClashingDistances`
- :param always_remove_bb: if set to True, the whole residue is removed even if
- the clash happens in the side-chain
- :type always_remove_bb: :class:`bool`
-
- :returns: A tuple of two elements: The filtered :class:`~ost.mol.EntityView`,
- and a :class:`~ost.mol.alg.ClashingInfo` object
-
-
-.. function:: CheckStereoChemistry(entity, bond_stats, angle_stats, \
- bond_tolerance, angle_tolerance, \
- always_remove_bb=False)
-
- This function filters out residues with severe stereo-chemical violations. If
- the violation involves a backbone atom, the complete residue is removed from
- the structure, if it involves an atom that is part of the sidechain, only the
- sidechain is removed. This behavior is changed by the *always_remove_bb*
- flag: when the flag is set to True the whole residue is removed even if a
- violation is just detected in the side-chain.
-
- The function returns a view containing all elements (residues, atoms) that
- have not been removed from the input structure, plus a
- :class:`~ost.mol.alg.StereoChemistryInfo` object containing information about
- the detected stereo-chemical violations.
-
- A violation is defined as a bond length that lies outside of the range:
- [mean_length-std_dev*bond_tolerance, mean_length+std_dev*bond_tolerance] or an
- angle width outside of the range [mean_width-std_dev*angle_tolerance,
- mean_width+std_dev*angle_tolerance ]. The information about the mean lengths
- and widths and the corresponding standard deviations is passed to the function
- using two parameters.
-
- Hydrogen and deuterium atoms are ignored by this function.
-
- :param entity: The input entity
- :type entity: :class:`~ost.mol.EntityView` or :class:`~ost.mol.EntityHandle`
- :param bond_stats: statistics about bond lengths
- :type bond_stats: :class:`~ost.mol.alg.StereoChemicalParams`
- :param angle_stats: statistics about angle widths
- :type angle_stats: :class:`~ost.mol.alg.StereoChemicalParams`
- :param bond_tolerance: tolerance for bond lengths (in standard deviations)
- :type bond_tolerance: :class:`float`
- :param angle_tolerance: tolerance for angle widths (in standard deviations)
- :type angle_tolerance: :class:`float`
- :param always_remove_bb: if set to True, the whole residue is removed even if
- the clash happens in the side-chain
- :type always_remove_bb: :class:`bool`
-
- :returns: A tuple of two elements: The filtered :class:`~ost.mol.EntityView`, and a :class:`~ost.mol.alg.StereoChemistryInfo` object
-
-
-.. class:: ClashingInfo
-
- This object is returned by the :func:`FilterClashes` function, and contains
- information about the clashes detected by the function.
-
- .. method:: GetClashCount()
-
- :return: number of clashes between non-bonded atoms detected in the
- input structure
-
- .. method:: GetAverageOffset()
-
- :return: a value in Angstroms representing the average offset by which
- clashing atoms lie closer than the minimum acceptable distance
- (which of course differs for each possible pair of elements)
-
- .. method:: GetClashList()
-
- :return: list of detected inter-atomic clashes
- :rtype: :class:`list` of :class:`ClashEvent`
-
-
-.. class:: ClashEvent
-
- This object contains all the information relative to a single clash detected
- by the :func:`FilterClashes` function
-
- .. method:: GetFirstAtom()
- GetSecondAtom()
-
- :return: atoms which clash
- :rtype: :class:`~ost.mol.alg.UniqueAtomIdentifier`
-
- .. method:: GetModelDistance()
-
- :return: distance (in Angstroms) between the two clashing atoms as observed
- in the model
-
- .. method:: GetAdjustedReferenceDistance()
-
- :return: minimum acceptable distance (in Angstroms) between the two atoms
- involved in the clash, as defined in :class:`ClashingDistances`
-
-
-.. class:: StereoChemistryInfo
-
- This object is returned by the :func:`CheckStereoChemistry` function, and
- contains information about bond lengths and planar angle widths in the
- structure that diverge from the parameters tabulated by Engh and Huber in the
- International Tables of Crystallography. Only elements that diverge from the
- tabulated value by a minimumnumber of standard deviations (defined when the
- CheckStereoChemistry function is called) are reported.
-
- .. method:: GetBadBondCount()
-
- :return: number of bonds where a serious violation was detected
-
- .. method:: GetBondCount()
-
- :return: total number of bonds in the structure checked by the
- CheckStereoChemistry function
-
- .. method:: GetAvgZscoreBonds()
-
- :return: average z-score of all the bond lengths in the structure, computed
- using Engh and Huber's mean and standard deviation values
-
- .. method:: GetBadAngleCount()
-
- :return: number of planar angles where a serious violation was detected
-
- .. method:: GetAngleCount()
-
- :return: total number of planar angles in the structure checked by the
- CheckStereoChemistry function
-
- .. method:: GetAvgZscoreAngles()
-
- :return: average z-score of all the planar angle widths, computed using Engh
- and Huber's mean and standard deviation values.
-
- .. method:: GetBondViolationList()
-
- :return: list of bond length violations detected in the structure
- :rtype: :class:`list` of :class:`~ost.mol.alg.StereoChemicalBondViolation`
-
- .. method:: GetAngleViolationList()
-
- :return: list of angle width violations detected in the structure
- :rtype: :class:`list` of :class:`~ost.mol.alg.StereoChemicalAngleViolation`
-
-
-.. class:: StereoChemicalBondViolation
-
- This object contains all the information relative to a single detected violation of stereo-chemical parameters in a bond length
-
- .. method:: GetFirstAtom()
- GetSecondAtom()
-
- :return: first / second atom of the bond
- :rtype: :class:`~ost.mol.alg.UniqueAtomIdentifier`
-
- .. method:: GetBondLength()
-
- :return: length of the bond (in Angstroms) as observed in the model
-
- .. method:: GetAllowedRange()
-
- :return: allowed range of bond lengths (in Angstroms), according to Engh and
- Huber's tabulated parameters and the tolerance threshold used when
- the :func:`CheckStereoChemistry` function was called
- :rtype: :class:`tuple` (minimum and maximum)
-
-
-.. class:: StereoChemicalAngleViolation
-
- This object contains all the information relative to a single detected violation of stereo-chemical parameters in a planar angle width
-
- .. method:: GetFirstAtom()
- GetSecondAtom()
- GetThirdAtom()
-
- :return: first / second (vertex) / third atom that defines the planar angle
- :rtype: :class:`UniqueAtomIdentifier`
-
- .. method:: GetAngleWidth()
-
- :return: width of the planar angle (in degrees) as observed in the model
-
- .. method:: GetAllowedRange()
-
- :return: allowed range of angle widths (in degrees), according to Engh and
- Huber's tabulated parameters and the tolerance threshold used when
- the :func:`CheckStereoChemistry` function was called
- :rtype: :class:`tuple` (minimum and maximum)
-
-
-.. class:: ClashingDistances
-
- Object containing information about clashing distances between non-bonded atoms
-
- .. method:: ClashingDistances()
-
- Creates an empty distance list
-
- .. method:: SetClashingDistance(ele1, ele2, clash_distance, tolerance)
-
- Adds or replaces an entry in the list
-
- :param ele1: string containing the first element's name
- :param ele2: string containing the second element's name
- :param clash_distance: minimum clashing distance (in Angstroms)
- :param tolerance: tolerance threshold (in Angstroms)
-
- .. method:: GetClashingDistance(ele1, ele2)
-
- :return: reference distance and a tolerance threshold (both in Angstroms)
- for two elements
- :rtype: :class:`tuple` (minimum clashing distance, tolerance threshold)
- :param ele1: string containing the first element's name
- :param ele2: string containing the second element's name
-
- .. method:: GetAdjustedClashingDistance(ele1, ele2)
-
- :return: reference distance (in Angstroms) for two elements, already
- adjusted by the tolerance threshold
- :param ele1: string containing the first element's name
- :param ele2: string containing the second element's name
-
- .. method:: GetMaxAdjustedDistance()
-
- :return: longest clashing distance (in Angstroms) in the list, after
- adjustment with tolerance threshold
-
- .. method:: IsEmpty()
-
- :return: True if the list is empty (i.e. in an invalid, useless state)
-
- .. method:: PrintAllDistances()
-
- Prints all distances in the list to standard output
-
-
-.. class:: StereoChemicalParams
-
- Object containing stereo-chemical information about bonds and angles. For each
- item (bond or angle in a specific residue), stores the mean and standard
- deviation
-
- .. method:: StereoChemicalParams()
-
- Creates an empty parameter list
-
- .. method:: SetParam(item, residue, mean, standard_dev)
-
- Adds or replaces an entry in the list
-
- :param item: string defining a bond (format: X-Y) or an angle (format:
- X-Y-Z), where X,Y an Z are atom names
- :param residue: string containing the residue type for this entry
- :param mean: mean bond length (in Angstroms) or angle width (in degrees)
- :param standard_dev: standard deviation of the bond length (in Angstroms)
- or of the angle width (in degrees)
-
- .. method GetParam(item, residue)
-
- :return: entry from the list as set in :meth:`SetParam`
- :rtype: :class:`tuple` (mean, standard deviation)
- :param item: string as used in :meth:`SetParam`
- :param residue: string as used in :meth:`SetParam`
-
- .. method ContainsParam(item, residue)
-
- :return: True if a specific entry is present in the list, False if not
- :param item: string as used in :meth:`SetParam`
- :param residue: string as used in :meth:`SetParam`
-
- .. method:: IsEmpty()
-
- :return: True if the list is empty (i.e. in an invalid, useless state)
-
- .. method:: PrintAllParameters()
-
- Prints all entries in the list to standard output
-
-
-.. function:: FillClashingDistances(file_content)
- FillBondStereoChemicalParams(file_content)
- FillAngleStereoChemicalParams(file_content)
-
- These three functions fill a list of reference clashing distances, a list of
- stereo-chemical parameters for bonds and a list of stereo-chemical parameters
- for angles, respectively, starting from the content of a parameter file.
-
- :param file_content: list of lines from the parameter file
- :type file_content: :class:`list` of :class:`str`
-
- :rtype: :class:`~ost.mol.alg.ClashingDistances` or
- :class:`~ost.mol.alg.StereoChemicalParams`
-
-
-.. function:: FillClashingDistancesFromFile(filename)
- FillBondStereoChemicalParamsFromFile(filename)
- FillAngleStereoChemicalParamsFromFile(filename)
-
- These three functions fill a list of reference clashing distances, a list of
- stereo-chemical parameters for bonds and a list of stereo-chemical parameters
- for angles, respectively, starting from a file path.
-
- :param filename: path to parameter file
- :type filename: :class:`str`
-
- :rtype: :class:`~ost.mol.alg.ClashingDistances` or
- :class:`~ost.mol.alg.StereoChemicalParams`
-
-
-.. function:: DefaultClashingDistances()
- DefaultBondStereoChemicalParams()
- DefaultAngleStereoChemicalParams()
-
- These three functions fill a list of reference clashing distances, a list of
- stereo-chemical parameters for bonds and a list of stereo-chemical parameters
- for angles, respectively, using the default parameter files distributed with
- OpenStructure.
-
- :rtype: :class:`~ost.mol.alg.ClashingDistances` or
- :class:`~ost.mol.alg.StereoChemicalParams`
-
-
-.. function:: ResidueNamesMatch(probe, reference)
-
- The function requires a reference structure and a probe structure. The
- function checks that all the residues in the reference structure that appear
- in the probe structure (i.e., that have the same ResNum) are of the same
- residue type. Chains are compared by order, not by chain name (i.e.: the first
- chain of the reference will be compared with the first chain of the probe
- structure, etc.)
-
- :param probe: the structure to test
- :type probe: :class:`~ost.mol.EntityView`
- :param reference: the reference structure
- :type reference: :class:`~ost.mol.EntityView`
-
- :return: True if the residue names are the same, False otherwise
-
-
-Superposing structures
---------------------------------------------------------------------------------
-
-.. autofunction:: Superpose
-
-.. autofunction:: ParseAtomNames
-
-.. autofunction:: MatchResidueByNum
-
-.. autofunction:: MatchResidueByIdx
-
-.. autofunction:: MatchResidueByLocalAln
-
-.. autofunction:: MatchResidueByGlobalAln
-
-.. class:: SuperpositionResult
-
- .. attribute:: rmsd
-
- RMSD of the superposed entities.
-
- .. attribute:: view1
- view2
-
- Two :class:`~ost.mol.EntityView` used in superposition (not set if methods
- with :class:`~ost.geom.Vec3List` used).
-
- .. attribute:: transformation
-
- Transformation (:class:`~ost.geom.Mat4`) used to map :attr:`view1` onto
- :attr:`view2`.
-
- .. attribute:: fraction_superposed
- rmsd_superposed_atoms
- ncycles
-
- For iterative superposition (:func:`IterativeSuperposeSVD`): fraction and
- RMSD of atoms that were superposed with a distance below the given
- threshold and the number of iteration cycles performed.
-
-.. method:: SuperposeSVD(view1, view2, apply_transform=True)
- SuperposeSVD(list1, list2)
-
- Superposition of two sets of atoms minimizing RMSD using a classic SVD based
- algorithm.
-
- Note that the atom positions in the view are taken blindly in the order in
- which the atoms appear.
-
- :param view1: View on the model entity
- :type view1: :class:`~ost.mol.EntityView`
- :param view2: View on the reference entity
- :type view2: :class:`~ost.mol.EntityView`
- :param list1: List of atom positions for model entity
- :type list1: :class:`~ost.geom.Vec3List`
- :param list2: List of atom positions for reference entity
- :type list2: :class:`~ost.geom.Vec3List`
- :param apply_transform: If True, the superposition transform is applied to
- the (full!) entity handle linked to *view1*.
- :type apply_transform: :class:`bool`
-
- :return: An instance of :class:`SuperpositionResult`.
-
-.. method:: IterativeSuperposeSVD(view1, view2, max_iterations=5, \
- distance_threshold=3.0, apply_transform=True)
- IterativeSuperposeSVD(list1, list2, max_iterations=5, \
- distance_threshold=3.0)
-
- Iterative superposition of two sets of atoms. In each iteration cycle, we
- keep a fraction of atoms with distances below *distance_threshold* and get
- the superposition considering only those atoms.
-
- Note that the atom positions in the view are taken blindly in the order in
- which the atoms appear.
-
- :param view1: View on the model entity
- :type view1: :class:`~ost.mol.EntityView`
- :param view2: View on the reference entity
- :type view2: :class:`~ost.mol.EntityView`
- :param list1: List of atom positions for model entity
- :type list1: :class:`~ost.geom.Vec3List`
- :param list2: List of atom positions for reference entity
- :type list2: :class:`~ost.geom.Vec3List`
- :param max_iterations: Max. number of iterations to be performed
- :type max_iterations: :class:`int`
- :param distance_threshold: Distance threshold defining superposed atoms
- :type distance_threshold: :class:`float`
- :param apply_transform: If True, the superposition transform is applied to
- the (full!) entity handle linked to *view1*.
- :type apply_transform: :class:`bool`
-
- :return: An instance of :class:`SuperpositionResult`.
-
- :raises: Exception if atom counts do not match or if less than 3 atoms.
-
-.. method:: CalculateRMSD(view1, view2, transformation=geom.Mat4())
-
- :return: RMSD of atom positions (taken blindly in the order in which the
- atoms appear) in the two given views.
- :rtype: :class:`float`
-
- :param view1: View on the model entity
- :type view1: :class:`~ost.mol.EntityView`
- :param view2: View on the reference entity
- :type view2: :class:`~ost.mol.EntityView`
- :param transformation: Optional transformation to apply on each atom position
- of *view1*.
- :type transformation: :class:`~ost.geom.Mat4`
-
-
Algorithms on Structures
--------------------------------------------------------------------------------
@@ -874,45 +274,42 @@ the whole trajectory.
All these functions have a "stride" argument that defaults to stride=1, which is
used to skip frames in the analysis.
+Additional functions are available in the :mod:`ost.mol.alg.trajectory_analysis`
+submodule.
-.. function:: SuperposeFrames(frames, sel, from=0, to=-1, ref=-1)
- This function superposes the frames of the given coord group and returns them
- as a new coord group.
+.. function:: AnalyzeAngle(traj, atom1, atom2, atom3, stride=1)
+
+ This function extracts the angle between three atoms from a trajectory
+ and returns it as a vector. The second atom is taken as being the central
+ atom, so that the angle is between the vectors (atom1.pos-atom2.pos) and
+ (atom3.pos-atom2.pos).
- :param frames: The source coord group.
- :type frames: :class:`~ost.mol.CoordGroupHandle`
- :param sel: An entity view containing the selection of atoms to be used for
- superposition. If set to an invalid view, all atoms in the coord group are
- used.
- :type sel: :class:`ost.mol.EntityView`
- :param from: index of the first frame
- :param to: index of the last frame plus one. If set to -1, the value is set to
- the number of frames in the coord group
- :param ref: The index of the reference frame to use for superposition. If set
- to -1, the each frame is superposed to the previous frame.
-
- :returns: A newly created coord group containing the superposed frames.
+ :param traj: The trajectory to be analyzed.
+ :type traj: :class:`~ost.mol.CoordGroupHandle`
+ :param atom1: The first :class:`~ost.mol.AtomHandle`.
+ :param atom2: The second :class:`~ost.mol.AtomHandle`.
+ :param atom3: The third :class:`~ost.mol.AtomHandle`.
+ :param stride: Size of the increment of the frame's index between two
+ consecutive frames analyzed.
-.. function:: SuperposeFrames(frames, sel, ref_view, from=0, to=-1)
- :noindex:
- Same as SuperposeFrames above, but the superposition is done on a reference
- view and not on another frame of the trajectory.
-
- :param frames: The source coord group.
- :type frames: :class:`~ost.mol.CoordGroupHandle`
- :param sel: An entity view containing the selection of atoms of the frames to be used for
- superposition.
- :type sel: :class:`ost.mol.EntityView`
- :param ref_view: The reference view on which the frames will be superposed. The number
- of atoms in this reference view should be equal to the number of atoms in sel.
- :type ref_view: :class:`ost.mol.EntityView`
- :param from: index of the first frame
- :param to: index of the last frame plus one. If set to -1, the value is set to
- the number of frames in the coord group
-
- :returns: A newly created coord group containing the superposed frames.
+.. function:: AnalyzeAromaticRingInteraction(traj, view_ring1, view_ring2, stride=1)
+
+ This function is a crude analysis of aromatic ring interactions. For each frame in a trajectory, it calculates
+ the minimal distance between the atoms in one view and the center of mass of the other
+ and vice versa, and returns the minimum between these two minimal distances.
+ Concretely, if the two views are the heavy atoms of two rings, then it returns the minimal
+ center of mass - heavy atom distance betweent he two rings
+
+ :param traj: The trajectory to be analyzed.
+ :type traj: :class:`~ost.mol.CoordGroupHandle`
+ :param view_ring1: First group of atoms
+ :type view_ring1: :class:`~ost.mol.EntityView`.
+ :param view_ring2: Second group of atoms
+ :type view_ring2: :class:`~ost.mol.EntityView`.
+ :param stride: Size of the increment of the frame's index between two
+ consecutive frames analyzed.
.. function:: AnalyzeAtomPos(traj, atom1, stride=1)
@@ -940,49 +337,33 @@ used to skip frames in the analysis.
consecutive frames analyzed.
-.. function:: AnalyzeDistanceBetwAtoms(traj, atom1, atom2, stride=1)
-
- This function extracts the distance between two atoms from a trajectory
- and returns it as a vector.
-
- :param traj: The trajectory to be analyzed.
- :type traj: :class:`~ost.mol.CoordGroupHandle`
- :param atom1: The first :class:`~ost.mol.AtomHandle`.
- :param atom2: The second :class:`~ost.mol.AtomHandle`.
- :param stride: Size of the increment of the frame's index between two
- consecutive frames analyzed.
-
-
-.. function:: AnalyzeAngle(traj, atom1, atom2, atom3, stride=1)
+.. function:: AnalyzeDihedralAngle(traj, atom1, atom2, atom3, atom4, stride=1)
- This function extracts the angle between three atoms from a trajectory
- and returns it as a vector. The second atom is taken as being the central
- atom, so that the angle is between the vectors (atom1.pos-atom2.pos) and
- (atom3.pos-atom2.pos).
+ This function extracts the dihedral angle between four atoms from a trajectory
+ and returns it as a vector. The angle is between the planes containing the
+ first three and the last three atoms.
:param traj: The trajectory to be analyzed.
:type traj: :class:`~ost.mol.CoordGroupHandle`
:param atom1: The first :class:`~ost.mol.AtomHandle`.
:param atom2: The second :class:`~ost.mol.AtomHandle`.
:param atom3: The third :class:`~ost.mol.AtomHandle`.
+ :param atom4: The fourth :class:`~ost.mol.AtomHandle`.
:param stride: Size of the increment of the frame's index between two
- consecutive frames analyzed.
-
+ consecutive frames analyzed.
-.. function:: AnalyzeDihedralAngle(traj, atom1, atom2, atom3, atom4, stride=1)
+.. function:: AnalyzeDistanceBetwAtoms(traj, atom1, atom2, stride=1)
- This function extracts the dihedral angle between four atoms from a trajectory
- and returns it as a vector. The angle is between the planes containing the
- first three and the last three atoms.
+ This function extracts the distance between two atoms from a trajectory
+ and returns it as a vector.
:param traj: The trajectory to be analyzed.
:type traj: :class:`~ost.mol.CoordGroupHandle`
:param atom1: The first :class:`~ost.mol.AtomHandle`.
:param atom2: The second :class:`~ost.mol.AtomHandle`.
- :param atom3: The third :class:`~ost.mol.AtomHandle`.
- :param atom4: The fourth :class:`~ost.mol.AtomHandle`.
:param stride: Size of the increment of the frame's index between two
- consecutive frames analyzed.
+ consecutive frames analyzed.
+
.. function:: AnalyzeDistanceBetwCenterOfMass(traj, sele1, sele2, stride=1)
@@ -1000,32 +381,6 @@ used to skip frames in the analysis.
consecutive frames analyzed.
-.. function:: AnalyzeRMSD(traj, reference_view, sele_view, stride=1)
-
- This function extracts the rmsd between two :class:`~ost.mol.EntityView` and
- returns it as a vector. The views don't have to be from the same entity. The
- reference positions are taken directly from the reference_view, evaluated only
- once. The positions from the sele_view are evaluated for each frame.
- If you want to compare to frame i of the trajectory t, first use
- t.CopyFrame(i) for example:
-
- .. code-block:: python
-
- eh = io.LoadPDB(...)
- t = io.LoadCHARMMTraj(eh, ...)
- sele = eh.Select(...)
- t.CopyFrame(0)
- mol.alg.AnalyzeRMSD(t, sele, sele)
-
- :param traj: The trajectory to be analyzed.
- :type traj: :class:`~ost.mol.CoordGroupHandle`
- :param reference_view: The selection used as reference structure
- :type reference_view: :class:`~ost.mol.EntityView`.
- :param sele_view: The selection compared to the reference_view
- :type sele_view: :class:`~ost.mol.EntityView`.
- :param stride: Size of the increment of the frame's index between two
- consecutive frames analyzed.
-
.. function:: AnalyzeMinDistance(traj, view1, view2, stride=1)
This function extracts the minimal distance between two sets of atoms
@@ -1055,402 +410,69 @@ used to skip frames in the analysis.
:param stride: Size of the increment of the frame's index between two
consecutive frames analyzed.
-.. function:: AnalyzeAromaticRingInteraction(traj, view_ring1, view_ring2, stride=1)
- This function is a crude analysis of aromatic ring interactions. For each frame in a trajectory, it calculates
- the minimal distance between the atoms in one view and the center of mass of the other
- and vice versa, and returns the minimum between these two minimal distances.
- Concretely, if the two views are the heavy atoms of two rings, then it returns the minimal
- center of mass - heavy atom distance betweent he two rings
+.. function:: AnalyzeRMSD(traj, reference_view, sele_view, stride=1)
+
+ This function extracts the rmsd between two :class:`~ost.mol.EntityView` and
+ returns it as a vector. The views don't have to be from the same entity. The
+ reference positions are taken directly from the reference_view, evaluated only
+ once. The positions from the sele_view are evaluated for each frame.
+ If you want to compare to frame i of the trajectory t, first use
+ t.CopyFrame(i) for example:
+
+ .. code-block:: python
+
+ eh = io.LoadPDB(...)
+ t = io.LoadCHARMMTraj(eh, ...)
+ sele = eh.Select(...)
+ t.CopyFrame(0)
+ mol.alg.AnalyzeRMSD(t, sele, sele)
:param traj: The trajectory to be analyzed.
:type traj: :class:`~ost.mol.CoordGroupHandle`
- :param view_ring1: First group of atoms
- :type view_ring1: :class:`~ost.mol.EntityView`.
- :param view_ring2: Second group of atoms
- :type view_ring2: :class:`~ost.mol.EntityView`.
+ :param reference_view: The selection used as reference structure
+ :type reference_view: :class:`~ost.mol.EntityView`.
+ :param sele_view: The selection compared to the reference_view
+ :type sele_view: :class:`~ost.mol.EntityView`.
:param stride: Size of the increment of the frame's index between two
- consecutive frames analyzed.
-
-
-.. _mapping-functions:
-
-Mapping functions
---------------------------------------------------------------------------------
-
-The following functions help to convert one residue into another by reusing as
-much as possible from the present atoms. They are mainly meant to map from
-standard amino acid to other standard amino acids or from modified amino acids
-to standard amino acids.
-
-.. function:: CopyResidue(src_res, dst_res, editor)
-
- Copies the atoms of ``src_res`` to ``dst_res`` using the residue names
- as guide to decide which of the atoms should be copied. If ``src_res`` and
- ``dst_res`` have the same name, or ``src_res`` is a modified version of
- ``dst_res`` (i.e. have the same single letter code), :func:`CopyConserved`
- will be called, otherwise :func:`CopyNonConserved`.
-
- If a CBeta atom wasn't already copied from ``src_res``, a new one at a
- reconstructed position will be added to ``dst_res`` if it is not ``GLY`` and
- all backbone positions are available to do it.
-
- :param src_res: The source residue
- :type src_res: :class:`~ost.mol.ResidueHandle`
- :param dst_res: The destination residue (expected to be a standard amino acid)
- :type dst_res: :class:`~ost.mol.ResidueHandle`
- :param editor: Editor used to modify *dst_res*.
- :type editor: :class:`~ost.mol.XCSEditor`
-
- :returns: True if the residue could be copied as a conserved residue,
- False if it had to fallback to :func:`CopyNonConserved`.
-
-.. function:: CopyConserved(src_res, dst_res, editor)
-
- Copies the atoms of ``src_res`` to ``dst_res`` assuming that the parent
- amino acid of ``src_res`` (or ``src_res`` itself) are identical to ``dst_res``.
-
- If ``src_res`` and ``dst_res`` are identical, all heavy atoms are copied
- to ``dst_res``. If ``src_res`` is a modified version of ``dst_res`` and the
- modification is a pure addition (e.g. the phosphate group of phosphoserine),
- the modification is stripped off and all other heavy atoms are copied to
- ``dst_res``. If the modification is not a pure addition, it falls back to
- :func:`CopyNonConserved`.
-
- Additionally, the selenium atom of ``MSE`` is converted to sulphur to map
- ``MSE`` to ``MET``.
-
- :param src_res: The source residue
- :type src_res: :class:`~ost.mol.ResidueHandle`
- :param dst_res: The destination residue (expected to be a standard amino acid)
- :type dst_res: :class:`~ost.mol.ResidueHandle`
- :param editor: Editor used to modify *dst_res*.
- :type editor: :class:`~ost.mol.XCSEditor`
-
- :returns: A tuple of bools stating whether the residue could be copied without
- falling back to :func:`CopyNonConserved` and whether the CBeta atom
- was copied from ``src_res`` to ``dst_res``.
-
-.. function:: CopyNonConserved(src_res, dst_res, editor)
-
- Copies the heavy backbone atoms and CBeta (except for ``GLY``) of ``src_res``
- to ``dst_res``.
-
- :param src_res: The source residue
- :type src_res: :class:`~ost.mol.ResidueHandle`
- :param dst_res: The destination residue (expected to be a standard amino acid)
- :type dst_res: :class:`~ost.mol.ResidueHandle`
- :param editor: Editor used to modify *dst_res*.
- :type editor: :class:`~ost.mol.XCSEditor`
-
- :returns: A tuple of bools as in :func:`CopyConserved` with the first bool
- always being False.
-
-.. _molck:
-
-Molecular Checker (Molck)
---------------------------------------------------------------------------------
-
-Programmatic usage
-##################
-
-Molecular Checker (Molck) could be called directly from the code using Molck
-function:
-
-.. code-block:: python
-
- #! /bin/env python
-
- """Run Molck with Python API.
-
-
- This is an exemplary procedure on how to run Molck using Python API which is
- equivalent to the command line:
-
- molck <PDB PATH> --rm=hyd,oxt,nonstd,unk \
- --fix-ele --out=<OUTPUT PATH> \
- --complib=<PATH TO compounds.chemlib>
- """
-
- from ost.io import LoadPDB, SavePDB
- from ost.mol.alg import MolckSettings, Molck
-
- from ost.conop import CompoundLib
-
-
- pdbid = "<PDB PATH>"
- lib = CompoundLib.Load("<PATH TO compounds.chemlib>")
-
- # Using Molck function
- ent = LoadPDB(pdbid)
- ms = MolckSettings(rm_unk_atoms=True,
- rm_non_std=True,
- rm_hyd_atoms=True,
- rm_oxt_atoms=True,
- rm_zero_occ_atoms=False,
- colored=False,
- map_nonstd_res=False,
- assign_elem=True)
- Molck(ent, lib, ms)
- SavePDB(ent, "<OUTPUT PATH>")
-
-It can also be split into subsequent commands for greater controll:
-
-.. code-block:: python
-
- #! /bin/env python
-
- """Run Molck with Python API.
-
-
- This is an exemplary procedure on how to run Molck using Python API which is
- equivalent to the command line:
-
- molck <PDB PATH> --rm=hyd,oxt,nonstd,unk \
- --fix-ele --out=<OUTPUT PATH> \
- --complib=<PATH TO compounds.chemlib>
- """
-
- from ost.io import LoadPDB, SavePDB
- from ost.mol.alg import (RemoveAtoms, MapNonStandardResidues,
- CleanUpElementColumn)
- from ost.conop import CompoundLib
-
-
- pdbid = "<PDB PATH>"
- lib = CompoundLib.Load("<PATH TO compounds.chemlib>")
- map_nonstd = False
-
- # Using function chain
- ent = LoadPDB(pdbid)
- if map_nonstd:
- MapNonStandardResidues(lib=lib, ent=ent)
-
- RemoveAtoms(lib=lib,
- ent=ent,
- rm_unk_atoms=True,
- rm_non_std=True,
- rm_hyd_atoms=True,
- rm_oxt_atoms=True,
- rm_zero_occ_atoms=False,
- colored=False)
-
- CleanUpElementColumn(lib=lib, ent=ent)
- SavePDB(ent, "<OUTPUT PATH>")
-
-API
-###
-
-.. class:: MolckSettings(rm_unk_atoms=False, rm_non_std=False, \
- rm_hyd_atoms=True, rm_oxt_atoms=False, \
- rm_zero_occ_atoms=False, colored=False, \
- map_nonstd_res=True, assign_elem=True)
-
- Stores settings used for Molecular Checker.
-
- :param rm_unk_atoms: Sets :attr:`rm_unk_atoms`.
- :param rm_non_std: Sets :attr:`rm_non_std`.
- :param rm_hyd_atoms: Sets :attr:`rm_hyd_atoms`.
- :param rm_oxt_atoms: Sets :attr:`rm_oxt_atoms`.
- :param rm_zero_occ_atoms: Sets :attr:`rm_zero_occ_atoms`.
- :param colored: Sets :attr:`colored`.
- :param map_nonstd_res: Sets :attr:`map_nonstd_res`.
- :param assign_elem: Sets :attr:`assign_elem`.
-
- .. attribute:: rm_unk_atoms
-
- Remove unknown and atoms not following the nomenclature.
-
- :type: :class:`bool`
-
- .. attribute:: rm_non_std
-
- Remove all residues not one of the 20 standard amino acids
-
- :type: :class:`bool`
-
- .. attribute:: rm_hyd_atoms
-
- Remove hydrogen atoms
-
- :type: :class:`bool`
-
- .. attribute:: rm_oxt_atoms
-
- Remove terminal oxygens
-
- :type: :class:`bool`
-
- .. attribute:: rm_zero_occ_atoms
-
- Remove atoms with zero occupancy
-
- :type: :class:`bool`
-
- .. attribute:: colored
-
- Whether output should be colored
-
- :type: :class:`bool`
-
- .. attribute:: map_nonstd_res
-
- Maps modified residues back to the parent amino acid, for example
- MSE -> MET, SEP -> SER
-
- :type: :class:`bool`
-
- .. attribute:: assign_elem
-
- Clean up element column
-
- :type: :class:`bool`
-
-
- .. method:: ToString()
-
- :return: String representation of the MolckSettings.
- :rtype: :class:`str`
-
-.. warning::
-
- The API here is set such that the functions modify the passed structure *ent*
- in-place. If this is not ok, please work on a copy of the structure.
-
-.. function:: Molck(ent, lib, settings, [prune=True])
-
- Runs Molck on provided entity. Reprocesses *ent* with
- :class:`ost.conop.HeuristicProcessor` and given *lib* once done.
-
- :param ent: Structure to check
- :type ent: :class:`~ost.mol.EntityHandle`
- :param lib: Compound library
- :type lib: :class:`~ost.conop.CompoundLib`
- :param settings: Molck settings
- :type settings: :class:`MolckSettings`
- :param prune: Whether to remove residues/chains that don't contain atoms
- anymore after Molck cleanup
- :type prune: :class:`bool`
-
-
-.. function:: MapNonStandardResidues(ent, lib, reprocess=True)
-
- Maps modified residues back to the parent amino acid, for example MSE -> MET.
-
- :param ent: Structure to check
- :type ent: :class:`~ost.mol.EntityHandle`
- :param lib: Compound library
- :type lib: :class:`~ost.conop.CompoundLib`
- :param reprocess: The function generates a deep copy of *ent*. Highly
- recommended to enable *reprocess* that runs
- :class:`ost.conop.HeuristicProcessor` with given *lib*.
- If set to False, you'll have no connectivity etc. after
- calling this function.
-
-.. function:: RemoveAtoms(ent, lib, rm_unk_atoms=False, rm_non_std=False, \
- rm_hyd_atoms=True, rm_oxt_atoms=False, \
- rm_zero_occ_atoms=False, colored=False,
- reprocess=True)
-
- Removes atoms and residues according to some criteria.
-
- :param ent: Structure to check
- :type ent: :class:`~ost.mol.EntityHandle`
- :param lib: Compound library
- :type lib: :class:`~ost.conop.CompoundLib`
- :param rm_unk_atoms: See :attr:`MolckSettings.rm_unk_atoms`
- :param rm_non_std: See :attr:`MolckSettings.rm_non_std`
- :param rm_hyd_atoms: See :attr:`MolckSettings.rm_hyd_atoms`
- :param rm_oxt_atoms: See :attr:`MolckSettings.rm_oxt_atoms`
- :param rm_zero_occ_atoms: See :attr:`MolckSettings.rm_zero_occ_atoms`
- :param colored: See :attr:`MolckSettings.colored`
- :param reprocess: Removing atoms may impact certain annotations on the
- structure (chem class etc.) which are set by
- :class:`ost.conop.Processor`. If set to True,
- a :class:`ost.conop.HeuristicProcessor` with given
- *lib* reprocesses *ent*.
-
-.. function:: CleanUpElementColumn(ent, lib)
-
- Clean up element column.
-
- :param ent: Structure to check
- :type ent: :class:`~ost.mol.EntityHandle`
- :param lib: Compound library
- :type lib: :class:`~ost.conop.CompoundLib`
-
-
-
-Biounits
---------------------------------------------------------------------------------
-
-Biological assemblies, i.e. biounits, are an integral part of mmCIF files and
-their construction is fully defined in :class:`ost.io.MMCifInfoBioUnit`.
-:func:`ost.io.MMCifInfoBioUnit.PDBize` provides one possibility to construct
-such biounits with compatibility with the PDB format in mind. That is single
-character chain names, dumping all ligands in one chain etc. Here we provide a
-more mmCIF-style way of constructing biounits. This can either be done starting
-from a :class:`ost.io.MMCifInfoBioUnit` or the derived
-:class:`ost.mol.alg.BUInfo`. The latter is a minimalistic representation of
-:class:`ost.io.MMCifInfoBioUnit` and can be serialized to a byte string.
-
-.. class:: BUInfo(mmcif_buinfo):
-
- Preprocesses data from :class:`ost.io.MMCifInfoBioUnit` that are required
- to construct a biounit from an assymetric unit. Can be serialized.
-
- :param mmcif_buinfo: Biounit definition
- :type mmcif_buinfo: :class:`ost.io.MMCifInfoBioUnit`
-
- .. method:: ToBytes()
-
- :returns: A byte string from which the object can be reconstructed.
-
- .. staticmethod:: FromBytes(byte_string)
-
- :param byte_string: Can be created with :func:`ToBytes`
- :returns: A :class:`BUInfo` object
-
-.. function:: CreateBU(asu, bu_info)
-
- Constructs a biounit given an assymetric unit and transformation
- information. The following properties are copied from the assymetric
- unit and are expected to be set (this is the case if you use
- :func:`ost.io.LoadMMCIF` for the assymetric unit):
+ consecutive frames analyzed.
- * Chain level:
- * Chain type (see :attr:`ost.mol.ChainHandle.type`)
+.. function:: SuperposeFrames(frames, sel, from=0, to=-1, ref=-1)
- * Residue level:
+ This function superposes the frames of the given coord group and returns them
+ as a new coord group.
+
+ :param frames: The source coord group.
+ :type frames: :class:`~ost.mol.CoordGroupHandle`
+ :param sel: An entity view containing the selection of atoms to be used for
+ superposition. If set to an invalid view, all atoms in the coord group are
+ used.
+ :type sel: :class:`ost.mol.EntityView`
+ :param from: index of the first frame
+ :param to: index of the last frame plus one. If set to -1, the value is set to
+ the number of frames in the coord group
+ :param ref: The index of the reference frame to use for superposition. If set
+ to -1, the each frame is superposed to the previous frame.
+
+ :returns: A newly created coord group containing the superposed frames.
- * Chem type (see :attr:`ost.mol.ResidueHandle.chem_type`)
- * Chem class (:attr:`ost.mol.ResidueHandle.chem_class`)
- * One letter code (see :attr:`ost.mol.ResidueHandle.one_letter_code`)
- * Secondary structure (see :attr:`ost.mol.ResidueHandle.sec_structure`)
- * IsProtein and IsLigand properties (see :attr:`ost.mol.ResidueHandle.is_protein`/:attr:`ost.mol.ResidueHandle.is_ligand`)
+.. function:: SuperposeFrames(frames, sel, ref_view, from=0, to=-1)
+ :noindex:
- Each chain in the returned biounit can be referenced back to the
- assymetric unit as they follow a standardised naming scheme:
- <*idx*>.<*asu_cname*>, where *asu_cname* is the chain name in the assymetric
- unit and *idx* is the nth occurence of that chain in the biounit with
- one based indexing. There is a quirk though. An index of 1, for example 1.A,
- is reserved for the original AU chain with identity transform (read: no
- transform) applied. If a certain AU chain only occurs with an actual
- transform applied, numbering starts at 2.
+ Same as SuperposeFrames above, but the superposition is done on a reference
+ view and not on another frame of the trajectory.
- .. warning::
- There is the (rare) possibility that a AU chain that has only identity
- transform applied is not named 1.<au_cname>.
- As of january 2024, there are 3 pdb entries (8qn6, 8x1h, 2c0x) where
- the same AU chain with identity transform occurs several times in the same
- biounit. This is likely an error in the respective mmCIF files as the
- resulting chains sit on top of each other. OST just names the FIRST
- occurence as 1.<au_cname>.
-
-
- :param asu: The assymetric unit
- :type asu: :class:`ost.mol.EntityHandle`
- :param bu_info: Info object
- :type bu_info: :class:`MMCifInfoBioUnit`/:class:`BUInfo`
- :returns: A :class:`ost.mol.EntityHandle` of the requested biounit
+ :param frames: The source coord group.
+ :type frames: :class:`~ost.mol.CoordGroupHandle`
+ :param sel: An entity view containing the selection of atoms of the frames to be used for
+ superposition.
+ :type sel: :class:`ost.mol.EntityView`
+ :param ref_view: The reference view on which the frames will be superposed. The number
+ of atoms in this reference view should be equal to the number of atoms in sel.
+ :type ref_view: :class:`ost.mol.EntityView`
+ :param from: index of the first frame
+ :param to: index of the last frame plus one. If set to -1, the value is set to
+ the number of frames in the coord group
+
+ :returns: A newly created coord group containing the superposed frames.
diff --git a/modules/mol/alg/doc/molck.rst b/modules/mol/alg/doc/molck.rst
index c344308c72a001bff19f60e30cc4075dab9198a4..48e67225bc125458700a3147ca4067ff6e5d1ce5 100644
--- a/modules/mol/alg/doc/molck.rst
+++ b/modules/mol/alg/doc/molck.rst
@@ -1,74 +1,267 @@
-:orphan:
+.. _molck:
-.. Note on large code blocks: keep max. width to 100 or it will look bad
- on webpage!
+Molecular Checker (Molck)
+--------------------------------------------------------------------------------
-Molck - the Molecular Checker binary (deprecated)
-=================================================
+The Molecular Checker (Molck) is a tool for cleaning up molecular structures
+and making them conform to the :doc:`compound library <../../conop/compoundlib>`.
---------------------------------------
-Where can I find the Molck executable?
---------------------------------------
+Molck removes any residues and atoms that are not defined in the compound
+library. This means that if the structure contains residues or atoms that
+are not part of the compound library, they will be removed during the cleaning
+process.
-The Molck executable can be found at <YOUR-OST-STAGE-DIR>/bin
+.. caution::
+ Do not use Molck if you need to preserve residues or atoms that are not
+ defined in the compound library. For example, if your structure contains
+ ligands or other custom molecules that are not in the compound library,
+ using Molck would not preserve these components.
------------
-Basic Usage
------------
+Programmatic usage
+##################
-To check one PDB file (struc1.pdb) with Molck, use the following command:
+Molecular Checker (Molck) could be called directly from the code using Molck
+function:
-.. code-block:: bash
+.. code-block:: python
- molck --complib <PATH TO COMPOUND LIB> struc1.pdb
+ #! /bin/env python
-The checked and cleaned file will be saved by default ad struc1-molcked.pdb.
+ """Run Molck with Python API.
-Similarly it is possible to check a list of PDB files:
-.. code-block:: bash
+ This is an exemplary procedure on how to run Molck using Python API which is
+ equivalent to the command line:
- molck --complib <PATH TO COMPOUND LIB> struc1.pdb struc2.pdb struc3.pdb
+ molck <PDB PATH> --rm=hyd,oxt,nonstd,unk \
+ --fix-ele --out=<OUTPUT PATH> \
+ --complib=<PATH TO compounds.chemlib>
+ """
+ from ost.io import LoadPDB, SavePDB
+ from ost.mol.alg import MolckSettings, Molck
+
+ from ost.conop import CompoundLib
------------
-All Options
------------
-The molck executable supports several other command line options,
-please find them following:
+ pdbid = "<PDB PATH>"
+ lib = CompoundLib.Load("<PATH TO compounds.chemlib>")
-.. code-block:: bash
+ # Using Molck function
+ ent = LoadPDB(pdbid)
+ ms = MolckSettings(rm_unk_atoms=True,
+ rm_non_std=True,
+ rm_hyd_atoms=True,
+ rm_oxt_atoms=True,
+ rm_zero_occ_atoms=False,
+ colored=False,
+ map_nonstd_res=False,
+ assign_elem=True)
+ Molck(ent, lib, ms)
+ SavePDB(ent, "<OUTPUT PATH>")
- Usage: molck [options] file1.pdb [file2.pdb [...]]
- Options
- --complib=path Location of the compound library file. If not provided,
- the following locations are searched in this order:
- 1. Working directory,
- 2. OpenStructure standard library location (if the
- executable is part of a standard OpenStructure
- installation)
- --rm=<a>,<b> Remove atoms and residues matching some criteria:
- - zeroocc - Remove atoms with zero occupancy
- - hyd - Remove hydrogen atoms
- - oxt - Remove terminal oxygens
- - nonstd - Remove all residues not one of the
- 20 standard amino acids
- - unk - Remove unknown atoms not following
- the nomenclature
- Default: hyd
- --fix-ele Clean up element column
- --stdout Write cleaned file(s) to stdout
- --out=filename Write cleaned file(s) to disk. % characters in the
- filename are replaced with the basename of the input
- file without extension. Default: %-molcked.pdb
- --color=auto|on|off Whether output should be colored. Delault: auto
- --map-nonstd Maps modified residues back to the parent amino acid,
- for example: MSE -> MET, SEP -> SER.
+It can also be split into subsequent commands for greater controll:
-================
-Molck Python API
-================
+.. code-block:: python
-Within OST, one can also call the :func:`~ost.mol.alg.Molck` function directly
-on entities to get the same effect as with the binary.
+ #! /bin/env python
+
+ """Run Molck with Python API.
+
+
+ This is an exemplary procedure on how to run Molck using Python API which is
+ equivalent to the command line:
+
+ molck <PDB PATH> --rm=hyd,oxt,nonstd,unk \
+ --fix-ele --out=<OUTPUT PATH> \
+ --complib=<PATH TO compounds.chemlib>
+ """
+
+ from ost.io import LoadPDB, SavePDB
+ from ost.mol.alg import (RemoveAtoms, MapNonStandardResidues,
+ CleanUpElementColumn)
+ from ost.conop import CompoundLib
+
+
+ pdbid = "<PDB PATH>"
+ lib = CompoundLib.Load("<PATH TO compounds.chemlib>")
+ map_nonstd = False
+
+ # Using function chain
+ ent = LoadPDB(pdbid)
+ if map_nonstd:
+ MapNonStandardResidues(lib=lib, ent=ent)
+
+ RemoveAtoms(lib=lib,
+ ent=ent,
+ rm_unk_atoms=True,
+ rm_non_std=True,
+ rm_hyd_atoms=True,
+ rm_oxt_atoms=True,
+ rm_zero_occ_atoms=False,
+ colored=False)
+
+ CleanUpElementColumn(lib=lib, ent=ent)
+ SavePDB(ent, "<OUTPUT PATH>")
+
+API
+###
+
+.. class:: MolckSettings(rm_unk_atoms=True, rm_non_std=False, \
+ rm_hyd_atoms=True, rm_oxt_atoms=False, \
+ rm_zero_occ_atoms=False, colored=False, \
+ map_nonstd_res=True, assign_elem=True)
+
+ Stores settings used for Molecular Checker.
+
+ :param rm_unk_atoms: Sets :attr:`rm_unk_atoms`.
+ :param rm_non_std: Sets :attr:`rm_non_std`.
+ :param rm_hyd_atoms: Sets :attr:`rm_hyd_atoms`.
+ :param rm_oxt_atoms: Sets :attr:`rm_oxt_atoms`.
+ :param rm_zero_occ_atoms: Sets :attr:`rm_zero_occ_atoms`.
+ :param colored: Sets :attr:`colored`.
+ :param map_nonstd_res: Sets :attr:`map_nonstd_res`.
+ :param assign_elem: Sets :attr:`assign_elem`.
+
+ .. attribute:: rm_unk_atoms
+
+ .. tip::
+
+ This flag should **always** be set to True. Other flags will behave
+ unexpectedly otherwise.
+
+ Remove unknown atoms. That is 1) any atom from residues that are not
+ present in the compound library (provided at Molck call) and 2) any atom
+ with a name that is not present in the respective entries of the compound
+ library.
+
+ :type: :class:`bool`
+
+ .. attribute:: rm_non_std
+
+ Remove all residues not one of the 20 standard amino acids.
+ This removes all other residues including unknown residues, ligands,
+ saccharides and nucleotides (including the 4 standard nucleotides).
+
+ :type: :class:`bool`
+
+ .. attribute:: rm_hyd_atoms
+
+ Remove hydrogen atoms. That's all atoms with element specified as H or D
+ in the respective entries of the compound library (provided at Molck call).
+ Unknown atoms (see :attr:`rm_unk_atoms`) are not removed by this flag. If you
+ really want to get rid of every hydrogen, you need to combine it with
+ :attr:`rm_unk_atoms`.
+
+ :type: :class:`bool`
+
+ .. attribute:: rm_oxt_atoms
+
+ Remove all atoms with name "OXT". That's typically terminal oxygens in protein
+ chains, but this might remove arbitrary atoms in other molecules. You should
+ only use this flag in combination with :attr:`rm_non_std`.
+
+ :type: :class:`bool`
+
+ .. attribute:: rm_zero_occ_atoms
+
+ Remove atoms with zero occupancy.
+
+ :type: :class:`bool`
+
+ .. attribute:: colored
+
+ Whether output should be colored.
+
+ :type: :class:`bool`
+
+ .. attribute:: map_nonstd_res
+
+ Maps modified residues back to the parent amino acid, for example
+ MSE -> MET, SEP -> SER.
+
+ :type: :class:`bool`
+
+ .. attribute:: assign_elem
+
+ Assigns elements as defined in the respective entries of the compound
+ library (provided at Molck call). For unknown atoms (see definition in
+ :attr:`rm_unk_atoms`), the element is set to an empty string.
+ To avoid empty strings as elements, this property should only be applied
+ in combination with :attr:`rm_unk_atoms`.
+
+ :type: :class:`bool`
+
+ .. method:: ToString()
+
+ :return: String representation of the MolckSettings.
+ :rtype: :class:`str`
+
+.. warning::
+
+ The API here is set such that the functions modify the passed structure *ent*
+ in-place. If this is not ok, please work on a copy of the structure.
+
+.. function:: Molck(ent, lib, settings, [prune=True])
+
+ Runs Molck on provided entity. Reprocesses *ent* with
+ :class:`ost.conop.HeuristicProcessor` and given *lib* once done.
+
+ :param ent: Structure to check
+ :type ent: :class:`~ost.mol.EntityHandle`
+ :param lib: Compound library
+ :type lib: :class:`~ost.conop.CompoundLib`
+ :param settings: Molck settings
+ :type settings: :class:`MolckSettings`
+ :param prune: Whether to remove residues/chains that don't contain atoms
+ anymore after Molck cleanup
+ :type prune: :class:`bool`
+
+
+.. function:: MapNonStandardResidues(ent, lib, reprocess=True)
+
+ Maps modified residues back to the parent amino acid, for example MSE -> MET.
+
+ :param ent: Structure to check
+ :type ent: :class:`~ost.mol.EntityHandle`
+ :param lib: Compound library
+ :type lib: :class:`~ost.conop.CompoundLib`
+ :param reprocess: The function generates a deep copy of *ent*. Highly
+ recommended to enable *reprocess* that runs
+ :class:`ost.conop.HeuristicProcessor` with given *lib*.
+ If set to False, you'll have no connectivity etc. after
+ calling this function.
+
+.. function:: RemoveAtoms(ent, lib, rm_unk_atoms=True, rm_non_std=False, \
+ rm_hyd_atoms=True, rm_oxt_atoms=False, \
+ rm_zero_occ_atoms=False, colored=False,
+ reprocess=True)
+
+ Removes atoms and residues according to some criteria.
+
+ :param ent: Structure to check
+ :type ent: :class:`~ost.mol.EntityHandle`
+ :param lib: Compound library
+ :type lib: :class:`~ost.conop.CompoundLib`
+ :param rm_unk_atoms: See :attr:`MolckSettings.rm_unk_atoms`
+ :param rm_non_std: See :attr:`MolckSettings.rm_non_std`
+ :param rm_hyd_atoms: See :attr:`MolckSettings.rm_hyd_atoms`
+ :param rm_oxt_atoms: See :attr:`MolckSettings.rm_oxt_atoms`
+ :param rm_zero_occ_atoms: See :attr:`MolckSettings.rm_zero_occ_atoms`
+ :param colored: See :attr:`MolckSettings.colored`
+ :param reprocess: Removing atoms may impact certain annotations on the
+ structure (chem class etc.) which are set by
+ :class:`ost.conop.Processor`. If set to True,
+ a :class:`ost.conop.HeuristicProcessor` with given
+ *lib* reprocesses *ent*.
+
+.. function:: CleanUpElementColumn(ent, lib)
+
+ Assigns elements as defined in the respective entries of the compound library
+ as described in :attr:`MolckSettings.assign_elem`. This should only be called
+ after :func:`RemoveAtoms` with :attr:`rm_unk_atoms` set to True.
+
+ :param ent: Structure to check
+ :type ent: :class:`~ost.mol.EntityHandle`
+ :param lib: Compound library
+ :type lib: :class:`~ost.conop.CompoundLib`
\ No newline at end of file
diff --git a/modules/mol/alg/doc/molck_binary.rst b/modules/mol/alg/doc/molck_binary.rst
new file mode 100644
index 0000000000000000000000000000000000000000..239a9cac1689b5e0f7659b65de8cde00bd4e27c0
--- /dev/null
+++ b/modules/mol/alg/doc/molck_binary.rst
@@ -0,0 +1,78 @@
+:orphan:
+
+.. Note on large code blocks: keep max. width to 100 or it will look bad
+ on webpage!
+
+Molck - the Molecular Checker binary
+=================================================
+
+.. tip::
+
+ Consider using the Python API in :ref:`ost.mol.alg.Molck<molck>` instead.
+
+--------------------------------------
+Where can I find the Molck executable?
+--------------------------------------
+
+The Molck executable can be found at <YOUR-OST-STAGE-DIR>/bin
+
+-----------
+Basic Usage
+-----------
+
+To check one PDB file (struc1.pdb) with Molck, use the following command:
+
+.. code-block:: bash
+
+ molck --complib <PATH TO COMPOUND LIB> struc1.pdb
+
+The checked and cleaned file will be saved by default ad struc1-molcked.pdb.
+
+Similarly it is possible to check a list of PDB files:
+
+.. code-block:: bash
+
+ molck --complib <PATH TO COMPOUND LIB> struc1.pdb struc2.pdb struc3.pdb
+
+
+-----------
+All Options
+-----------
+
+The molck executable supports several other command line options,
+please find them following:
+
+.. code-block:: bash
+
+ Usage: molck [options] file1.pdb [file2.pdb [...]]
+ Options
+ --complib=path Location of the compound library file. If not provided,
+ the following locations are searched in this order:
+ 1. Working directory,
+ 2. OpenStructure standard library location (if the
+ executable is part of a standard OpenStructure
+ installation)
+ --rm=<a>,<b> Remove atoms and residues matching some criteria:
+ - zeroocc - Remove atoms with zero occupancy
+ - hyd - Remove hydrogen atoms
+ - oxt - Remove terminal oxygens
+ - nonstd - Remove all residues not one of the
+ 20 standard amino acids
+ - unk - Remove unknown atoms not following
+ the nomenclature
+ Default: hyd
+ --fix-ele Clean up element column
+ --stdout Write cleaned file(s) to stdout
+ --out=filename Write cleaned file(s) to disk. % characters in the
+ filename are replaced with the basename of the input
+ file without extension. Default: %-molcked.pdb
+ --color=auto|on|off Whether output should be colored. Delault: auto
+ --map-nonstd Maps modified residues back to the parent amino acid,
+ for example: MSE -> MET, SEP -> SER.
+
+================
+Molck Python API
+================
+
+Within OST, one can also call the :func:`~ost.mol.alg.Molck` function directly
+on entities to get the same effect as with the binary.
diff --git a/modules/mol/alg/doc/scoring_base.rst b/modules/mol/alg/doc/scoring_base.rst
new file mode 100644
index 0000000000000000000000000000000000000000..1df6993399bb421953d1e7d11f5ad9ebb2f87a1f
--- /dev/null
+++ b/modules/mol/alg/doc/scoring_base.rst
@@ -0,0 +1,7 @@
+:mod:`~ost.mol.alg.scoring_base` -- Helper functions for scoring
+---------------------------------------------------------------------------------
+
+.. automodule:: ost.mol.alg.scoring_base
+ :members:
+ :member-order: bysource
+ :synopsis: Helper functions for scoring
\ No newline at end of file
diff --git a/modules/mol/alg/doc/steric_clashes.rst b/modules/mol/alg/doc/steric_clashes.rst
new file mode 100644
index 0000000000000000000000000000000000000000..1d89cc881cdff0b6757c2cd390c95c38d97b6d05
--- /dev/null
+++ b/modules/mol/alg/doc/steric_clashes.rst
@@ -0,0 +1,348 @@
+Steric Clashes
+================================================================================
+
+The following function detects steric clashes in atomic structures. Two atoms are clashing if their euclidian distance is smaller than a threshold value (minus a tolerance offset).
+
+
+.. function:: FilterClashes(entity, clashing_distances, always_remove_bb=False)
+
+ This function filters out residues with non-bonded clashing atoms. If the
+ clashing atom is a backbone atom, the complete residue is removed from the
+ structure, if the atom is part of the sidechain, only the sidechain atoms are
+ removed. This behavior is changed by the *always_remove_bb* flag: when the
+ flag is set to True the whole residue is removed even if a clash is just
+ detected in the side-chain.
+
+ The function returns a view containing all elements (residues, atoms) that
+ have not been removed from the input structure, plus a
+ :class:`~ost.mol.alg.ClashingInfo` object containing information about the
+ detected clashes.
+
+ Two atoms are defined as clashing if their distance is shorter than the
+ reference distance minus a tolerance threshold. The information about the
+ clashing distances and the tolerance thresholds for all possible pairs of
+ atoms is passed to the function as a parameter.
+
+ Hydrogen and deuterium atoms are ignored by this function.
+
+ :param entity: The input entity
+ :type entity: :class:`~ost.mol.EntityView` or :class:`~ost.mol.EntityHandle`
+ :param clashing_distances: information about the clashing distances
+ :type clashing_distances: :class:`~ost.mol.alg.ClashingDistances`
+ :param always_remove_bb: if set to True, the whole residue is removed even if
+ the clash happens in the side-chain
+ :type always_remove_bb: :class:`bool`
+
+ :returns: A tuple of two elements: The filtered :class:`~ost.mol.EntityView`,
+ and a :class:`~ost.mol.alg.ClashingInfo` object
+
+
+.. function:: CheckStereoChemistry(entity, bond_stats, angle_stats, \
+ bond_tolerance, angle_tolerance, \
+ always_remove_bb=False)
+
+ This function filters out residues with severe stereo-chemical violations. If
+ the violation involves a backbone atom, the complete residue is removed from
+ the structure, if it involves an atom that is part of the sidechain, only the
+ sidechain is removed. This behavior is changed by the *always_remove_bb*
+ flag: when the flag is set to True the whole residue is removed even if a
+ violation is just detected in the side-chain.
+
+ The function returns a view containing all elements (residues, atoms) that
+ have not been removed from the input structure, plus a
+ :class:`~ost.mol.alg.StereoChemistryInfo` object containing information about
+ the detected stereo-chemical violations.
+
+ A violation is defined as a bond length that lies outside of the range:
+ [mean_length-std_dev*bond_tolerance, mean_length+std_dev*bond_tolerance] or an
+ angle width outside of the range [mean_width-std_dev*angle_tolerance,
+ mean_width+std_dev*angle_tolerance ]. The information about the mean lengths
+ and widths and the corresponding standard deviations is passed to the function
+ using two parameters.
+
+ Hydrogen and deuterium atoms are ignored by this function.
+
+ :param entity: The input entity
+ :type entity: :class:`~ost.mol.EntityView` or :class:`~ost.mol.EntityHandle`
+ :param bond_stats: statistics about bond lengths
+ :type bond_stats: :class:`~ost.mol.alg.StereoChemicalParams`
+ :param angle_stats: statistics about angle widths
+ :type angle_stats: :class:`~ost.mol.alg.StereoChemicalParams`
+ :param bond_tolerance: tolerance for bond lengths (in standard deviations)
+ :type bond_tolerance: :class:`float`
+ :param angle_tolerance: tolerance for angle widths (in standard deviations)
+ :type angle_tolerance: :class:`float`
+ :param always_remove_bb: if set to True, the whole residue is removed even if
+ the clash happens in the side-chain
+ :type always_remove_bb: :class:`bool`
+
+ :returns: A tuple of two elements: The filtered :class:`~ost.mol.EntityView`, and a :class:`~ost.mol.alg.StereoChemistryInfo` object
+
+
+.. class:: ClashingInfo
+
+ This object is returned by the :func:`FilterClashes` function, and contains
+ information about the clashes detected by the function.
+
+ .. method:: GetClashCount()
+
+ :return: number of clashes between non-bonded atoms detected in the
+ input structure
+
+ .. method:: GetAverageOffset()
+
+ :return: a value in Angstroms representing the average offset by which
+ clashing atoms lie closer than the minimum acceptable distance
+ (which of course differs for each possible pair of elements)
+
+ .. method:: GetClashList()
+
+ :return: list of detected inter-atomic clashes
+ :rtype: :class:`list` of :class:`ClashEvent`
+
+
+.. class:: ClashEvent
+
+ This object contains all the information relative to a single clash detected
+ by the :func:`FilterClashes` function
+
+ .. method:: GetFirstAtom()
+ GetSecondAtom()
+
+ :return: atoms which clash
+ :rtype: :class:`~ost.mol.alg.UniqueAtomIdentifier`
+
+ .. method:: GetModelDistance()
+
+ :return: distance (in Angstroms) between the two clashing atoms as observed
+ in the model
+
+ .. method:: GetAdjustedReferenceDistance()
+
+ :return: minimum acceptable distance (in Angstroms) between the two atoms
+ involved in the clash, as defined in :class:`ClashingDistances`
+
+
+.. class:: StereoChemistryInfo
+
+ This object is returned by the :func:`CheckStereoChemistry` function, and
+ contains information about bond lengths and planar angle widths in the
+ structure that diverge from the parameters tabulated by Engh and Huber in the
+ International Tables of Crystallography. Only elements that diverge from the
+ tabulated value by a minimumnumber of standard deviations (defined when the
+ CheckStereoChemistry function is called) are reported.
+
+ .. method:: GetBadBondCount()
+
+ :return: number of bonds where a serious violation was detected
+
+ .. method:: GetBondCount()
+
+ :return: total number of bonds in the structure checked by the
+ CheckStereoChemistry function
+
+ .. method:: GetAvgZscoreBonds()
+
+ :return: average z-score of all the bond lengths in the structure, computed
+ using Engh and Huber's mean and standard deviation values
+
+ .. method:: GetBadAngleCount()
+
+ :return: number of planar angles where a serious violation was detected
+
+ .. method:: GetAngleCount()
+
+ :return: total number of planar angles in the structure checked by the
+ CheckStereoChemistry function
+
+ .. method:: GetAvgZscoreAngles()
+
+ :return: average z-score of all the planar angle widths, computed using Engh
+ and Huber's mean and standard deviation values.
+
+ .. method:: GetBondViolationList()
+
+ :return: list of bond length violations detected in the structure
+ :rtype: :class:`list` of :class:`~ost.mol.alg.StereoChemicalBondViolation`
+
+ .. method:: GetAngleViolationList()
+
+ :return: list of angle width violations detected in the structure
+ :rtype: :class:`list` of :class:`~ost.mol.alg.StereoChemicalAngleViolation`
+
+
+.. class:: StereoChemicalBondViolation
+
+ This object contains all the information relative to a single detected violation of stereo-chemical parameters in a bond length
+
+ .. method:: GetFirstAtom()
+ GetSecondAtom()
+
+ :return: first / second atom of the bond
+ :rtype: :class:`~ost.mol.alg.UniqueAtomIdentifier`
+
+ .. method:: GetBondLength()
+
+ :return: length of the bond (in Angstroms) as observed in the model
+
+ .. method:: GetAllowedRange()
+
+ :return: allowed range of bond lengths (in Angstroms), according to Engh and
+ Huber's tabulated parameters and the tolerance threshold used when
+ the :func:`CheckStereoChemistry` function was called
+ :rtype: :class:`tuple` (minimum and maximum)
+
+
+.. class:: StereoChemicalAngleViolation
+
+ This object contains all the information relative to a single detected violation of stereo-chemical parameters in a planar angle width
+
+ .. method:: GetFirstAtom()
+ GetSecondAtom()
+ GetThirdAtom()
+
+ :return: first / second (vertex) / third atom that defines the planar angle
+ :rtype: :class:`UniqueAtomIdentifier`
+
+ .. method:: GetAngleWidth()
+
+ :return: width of the planar angle (in degrees) as observed in the model
+
+ .. method:: GetAllowedRange()
+
+ :return: allowed range of angle widths (in degrees), according to Engh and
+ Huber's tabulated parameters and the tolerance threshold used when
+ the :func:`CheckStereoChemistry` function was called
+ :rtype: :class:`tuple` (minimum and maximum)
+
+
+.. class:: ClashingDistances
+
+ Object containing information about clashing distances between non-bonded atoms
+
+ .. method:: ClashingDistances()
+
+ Creates an empty distance list
+
+ .. method:: SetClashingDistance(ele1, ele2, clash_distance, tolerance)
+
+ Adds or replaces an entry in the list
+
+ :param ele1: string containing the first element's name
+ :param ele2: string containing the second element's name
+ :param clash_distance: minimum clashing distance (in Angstroms)
+ :param tolerance: tolerance threshold (in Angstroms)
+
+ .. method:: GetClashingDistance(ele1, ele2)
+
+ :return: reference distance and a tolerance threshold (both in Angstroms)
+ for two elements
+ :rtype: :class:`tuple` (minimum clashing distance, tolerance threshold)
+ :param ele1: string containing the first element's name
+ :param ele2: string containing the second element's name
+
+ .. method:: GetAdjustedClashingDistance(ele1, ele2)
+
+ :return: reference distance (in Angstroms) for two elements, already
+ adjusted by the tolerance threshold
+ :param ele1: string containing the first element's name
+ :param ele2: string containing the second element's name
+
+ .. method:: GetMaxAdjustedDistance()
+
+ :return: longest clashing distance (in Angstroms) in the list, after
+ adjustment with tolerance threshold
+
+ .. method:: IsEmpty()
+
+ :return: True if the list is empty (i.e. in an invalid, useless state)
+
+ .. method:: PrintAllDistances()
+
+ Prints all distances in the list to standard output
+
+
+.. class:: StereoChemicalParams
+
+ Object containing stereo-chemical information about bonds and angles. For each
+ item (bond or angle in a specific residue), stores the mean and standard
+ deviation
+
+ .. method:: StereoChemicalParams()
+
+ Creates an empty parameter list
+
+ .. method:: SetParam(item, residue, mean, standard_dev)
+
+ Adds or replaces an entry in the list
+
+ :param item: string defining a bond (format: X-Y) or an angle (format:
+ X-Y-Z), where X,Y an Z are atom names
+ :param residue: string containing the residue type for this entry
+ :param mean: mean bond length (in Angstroms) or angle width (in degrees)
+ :param standard_dev: standard deviation of the bond length (in Angstroms)
+ or of the angle width (in degrees)
+
+ .. method GetParam(item, residue)
+
+ :return: entry from the list as set in :meth:`SetParam`
+ :rtype: :class:`tuple` (mean, standard deviation)
+ :param item: string as used in :meth:`SetParam`
+ :param residue: string as used in :meth:`SetParam`
+
+ .. method ContainsParam(item, residue)
+
+ :return: True if a specific entry is present in the list, False if not
+ :param item: string as used in :meth:`SetParam`
+ :param residue: string as used in :meth:`SetParam`
+
+ .. method:: IsEmpty()
+
+ :return: True if the list is empty (i.e. in an invalid, useless state)
+
+ .. method:: PrintAllParameters()
+
+ Prints all entries in the list to standard output
+
+
+.. function:: FillClashingDistances(file_content)
+ FillBondStereoChemicalParams(file_content)
+ FillAngleStereoChemicalParams(file_content)
+
+ These three functions fill a list of reference clashing distances, a list of
+ stereo-chemical parameters for bonds and a list of stereo-chemical parameters
+ for angles, respectively, starting from the content of a parameter file.
+
+ :param file_content: list of lines from the parameter file
+ :type file_content: :class:`list` of :class:`str`
+
+ :rtype: :class:`~ost.mol.alg.ClashingDistances` or
+ :class:`~ost.mol.alg.StereoChemicalParams`
+
+
+.. function:: FillClashingDistancesFromFile(filename)
+ FillBondStereoChemicalParamsFromFile(filename)
+ FillAngleStereoChemicalParamsFromFile(filename)
+
+ These three functions fill a list of reference clashing distances, a list of
+ stereo-chemical parameters for bonds and a list of stereo-chemical parameters
+ for angles, respectively, starting from a file path.
+
+ :param filename: path to parameter file
+ :type filename: :class:`str`
+
+ :rtype: :class:`~ost.mol.alg.ClashingDistances` or
+ :class:`~ost.mol.alg.StereoChemicalParams`
+
+
+.. function:: DefaultClashingDistances()
+ DefaultBondStereoChemicalParams()
+ DefaultAngleStereoChemicalParams()
+
+ These three functions fill a list of reference clashing distances, a list of
+ stereo-chemical parameters for bonds and a list of stereo-chemical parameters
+ for angles, respectively, using the default parameter files distributed with
+ OpenStructure.
+
+ :rtype: :class:`~ost.mol.alg.ClashingDistances` or
+ :class:`~ost.mol.alg.StereoChemicalParams`
\ No newline at end of file
diff --git a/modules/mol/alg/doc/superposing_structures.rst b/modules/mol/alg/doc/superposing_structures.rst
new file mode 100644
index 0000000000000000000000000000000000000000..94a367c421d3c20739eed5dea2a719fbb65c105b
--- /dev/null
+++ b/modules/mol/alg/doc/superposing_structures.rst
@@ -0,0 +1,110 @@
+.. currentmodule:: ost.mol.alg
+
+Superposing structures
+================================================================================
+
+.. autofunction:: Superpose
+
+.. autofunction:: ParseAtomNames
+
+.. autofunction:: MatchResidueByNum
+
+.. autofunction:: MatchResidueByIdx
+
+.. autofunction:: MatchResidueByLocalAln
+
+.. autofunction:: MatchResidueByGlobalAln
+
+.. class:: SuperpositionResult
+
+ .. attribute:: rmsd
+
+ RMSD of the superposed entities.
+
+ .. attribute:: view1
+ view2
+
+ Two :class:`~ost.mol.EntityView` used in superposition (not set if methods
+ with :class:`~ost.geom.Vec3List` used).
+
+ .. attribute:: transformation
+
+ Transformation (:class:`~ost.geom.Mat4`) used to map :attr:`view1` onto
+ :attr:`view2`.
+
+ .. attribute:: fraction_superposed
+ rmsd_superposed_atoms
+ ncycles
+
+ For iterative superposition (:func:`IterativeSuperposeSVD`): fraction and
+ RMSD of atoms that were superposed with a distance below the given
+ threshold and the number of iteration cycles performed.
+
+.. method:: SuperposeSVD(view1, view2, apply_transform=True)
+ SuperposeSVD(list1, list2)
+
+ Superposition of two sets of atoms minimizing RMSD using a classic SVD based
+ algorithm.
+
+ Note that the atom positions in the view are taken blindly in the order in
+ which the atoms appear.
+
+ :param view1: View on the model entity
+ :type view1: :class:`~ost.mol.EntityView`
+ :param view2: View on the reference entity
+ :type view2: :class:`~ost.mol.EntityView`
+ :param list1: List of atom positions for model entity
+ :type list1: :class:`~ost.geom.Vec3List`
+ :param list2: List of atom positions for reference entity
+ :type list2: :class:`~ost.geom.Vec3List`
+ :param apply_transform: If True, the superposition transform is applied to
+ the (full!) entity handle linked to *view1*.
+ :type apply_transform: :class:`bool`
+
+ :return: An instance of :class:`SuperpositionResult`.
+
+.. method:: IterativeSuperposeSVD(view1, view2, max_iterations=5, \
+ distance_threshold=3.0, apply_transform=True)
+ IterativeSuperposeSVD(list1, list2, max_iterations=5, \
+ distance_threshold=3.0)
+
+ Iterative superposition of two sets of atoms. In each iteration cycle, we
+ keep a fraction of atoms with distances below *distance_threshold* and get
+ the superposition considering only those atoms.
+
+ Note that the atom positions in the view are taken blindly in the order in
+ which the atoms appear.
+
+ :param view1: View on the model entity
+ :type view1: :class:`~ost.mol.EntityView`
+ :param view2: View on the reference entity
+ :type view2: :class:`~ost.mol.EntityView`
+ :param list1: List of atom positions for model entity
+ :type list1: :class:`~ost.geom.Vec3List`
+ :param list2: List of atom positions for reference entity
+ :type list2: :class:`~ost.geom.Vec3List`
+ :param max_iterations: Max. number of iterations to be performed
+ :type max_iterations: :class:`int`
+ :param distance_threshold: Distance threshold defining superposed atoms
+ :type distance_threshold: :class:`float`
+ :param apply_transform: If True, the superposition transform is applied to
+ the (full!) entity handle linked to *view1*.
+ :type apply_transform: :class:`bool`
+
+ :return: An instance of :class:`SuperpositionResult`.
+
+ :raises: Exception if atom counts do not match or if less than 3 atoms.
+
+.. method:: CalculateRMSD(view1, view2, transformation=geom.Mat4())
+
+ :return: RMSD of atom positions (taken blindly in the order in which the
+ atoms appear) in the two given views.
+ :rtype: :class:`float`
+
+ :param view1: View on the model entity
+ :type view1: :class:`~ost.mol.EntityView`
+ :param view2: View on the reference entity
+ :type view2: :class:`~ost.mol.EntityView`
+ :param transformation: Optional transformation to apply on each atom position
+ of *view1*.
+ :type transformation: :class:`~ost.geom.Mat4`
\ No newline at end of file
diff --git a/modules/mol/alg/doc/trajectory_analysis.rst b/modules/mol/alg/doc/trajectory_analysis.rst
index b771f65f8a8b70ae94c174822a958f1d8a34b35c..c5492fc78dad5e9b82009f456638cd49da0db119 100644
--- a/modules/mol/alg/doc/trajectory_analysis.rst
+++ b/modules/mol/alg/doc/trajectory_analysis.rst
@@ -3,4 +3,4 @@
.. automodule:: ost.mol.alg.trajectory_analysis
:synopsis: DRMSD, pairwise distances and more
- :members:
\ No newline at end of file
+ :members:
diff --git a/modules/mol/alg/pymod/CMakeLists.txt b/modules/mol/alg/pymod/CMakeLists.txt
index a487f3c4fa43da731d7ffa1aa8ead9a79d6dfef8..a134816d5ad97679c8243d4854b526be5b7bb2f5 100644
--- a/modules/mol/alg/pymod/CMakeLists.txt
+++ b/modules/mol/alg/pymod/CMakeLists.txt
@@ -36,6 +36,7 @@ set(OST_MOL_ALG_PYMOD_MODULES
ligand_scoring_scrmsd.py
ligand_scoring_lddtpli.py
bb_lddt.py
+ scoring_base.py
)
if (NOT ENABLE_STATIC)
diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py
index d30d2bcec66bd5239de73e0b84c4536c0e154262..34a1ae99795809d7f7512d828346c2605f008dc2 100644
--- a/modules/mol/alg/pymod/chain_mapping.py
+++ b/modules/mol/alg/pymod/chain_mapping.py
@@ -36,12 +36,13 @@ class MappingResult:
Constructor is directly called within the functions, no need to construct
such objects yourself.
"""
- def __init__(self, target, model, chem_groups, chem_mapping, mapping, alns,
- opt_score=None):
+ def __init__(self, target, model, chem_groups, chem_mapping,
+ mdl_chains_without_chem_mapping, mapping, alns, opt_score=None):
self._target = target
self._model = model
self._chem_groups = chem_groups
self._chem_mapping = chem_mapping
+ self._mdl_chains_without_chem_mapping = mdl_chains_without_chem_mapping
self._mapping = mapping
self._alns = alns
self._opt_score = opt_score
@@ -83,6 +84,16 @@ class MappingResult:
"""
return self._chem_mapping
+ @property
+ def mdl_chains_without_chem_mapping(self):
+ """ Model chains that cannot be mapped to :attr:`chem_groups`
+
+ Depends on parameterization of :class:`ChainMapper`
+
+ :class:`list` of class:`str` (chain names)
+ """
+ return self._mdl_chains_without_chem_mapping
+
@property
def mapping(self):
""" Mapping of :attr:`~model` chains onto :attr:`~target`
@@ -102,8 +113,7 @@ class MappingResult:
Each alignment is accessible with ``alns[(t_chain,m_chain)]``. First
sequence is the sequence of :attr:`target` chain, second sequence the
- one from :attr:`~model`. The respective :class:`ost.mol.EntityView` are
- attached with :func:`ost.seq.ConstSequenceHandle.AttachView`.
+ one from :attr:`~model`.
:type: :class:`dict` with key: :class:`tuple` of :class:`str`, value:
:class:`ost.seq.AlignmentHandle`
@@ -422,7 +432,7 @@ class ReprResult:
""" Helper to extract full backbone positions
"""
exp_pep_atoms = ["N", "CA", "C"]
- exp_nuc_atoms = ["\"O5'\"", "\"C5'\"", "\"C4'\"", "\"C3'\"", "\"O3'\""]
+ exp_nuc_atoms = ["O5'", "C5'", "C4'", "C3'", "O3'"]
bb_pos = geom.Vec3List()
for r in residues:
if r.GetChemType() == mol.ChemType.NUCLEOTIDES:
@@ -430,12 +440,13 @@ class ReprResult:
elif r.GetChemType() == mol.ChemType.AMINOACIDS:
exp_atoms = exp_pep_atoms
else:
- raise RuntimeError("Something terrible happened... RUN...")
+ raise RuntimeError(f"Residue {r.qualified_name} has unexpected"
+ f" chem type {r.GetChemType()}")
for aname in exp_atoms:
a = r.FindAtom(aname)
if not a.IsValid():
- raise RuntimeError("Something terrible happened... "
- "RUN...")
+ raise RuntimeError(f"Expected atom {aname} missing from "
+ f"{r.qualified_name}")
bb_pos.append(a.GetPos())
return bb_pos
@@ -448,7 +459,8 @@ class ReprResult:
if not at.IsValid():
at = r.FindAtom("C3'")
if not at.IsValid():
- raise RuntimeError("Something terrible happened... RUN...")
+ raise RuntimeError(f"Residue {r.qualified_name} missing "
+ f"expected CA/C3' atom")
bb_pos.append(at.GetPos())
return bb_pos
@@ -476,17 +488,27 @@ class ChainMapper:
Chain mapping is a three step process:
- * Group chemically identical chains in *target* using pairwise
- alignments that are either computed with Needleman-Wunsch (NW) or
- simply derived from residue numbers (*resnum_alignments* flag).
- In case of NW, *pep_subst_mat*, *pep_gap_open* and *pep_gap_ext*
- and their nucleotide equivalents are relevant. Two chains are
- considered identical if they fulfill the *pep_seqid_thr* and
- have at least *min_pep_length* aligned residues. Same logic
- is applied for nucleotides with respective thresholds.
-
- * Map chains in an input model to these groups. Generating alignments
- and the similarity criteria are the same as above. You can either
+ * Group chemically identical chains in *target* into so called chem
+ groups. There are two options to achieve this:
+ 1) using pairwise alignments that are either computed with
+ Needleman-Wunsch (NW) or simply derived from residue numbers
+ (*resnum_alignments* flag). In case of NW, *pep_subst_mat*, *pep_gap_open*
+ and *pep_gap_ext* and their nucleotide equivalents are relevant. Two
+ chains are considered identical if they fulfill the *pep_seqid_thr* and
+ have at least *min_pep_length* aligned residues. Same logic is applied
+ for nucleotides with respective thresholds.
+ 2) specify seqres sequences and provide the mapping manually. This can
+ be useful if you're loading data from an mmCIF file where you have mmCIF
+ entity information. Alignments are performed based on residue numbers
+ in this case and don't consider the *resnum_alignments* flag. Any
+ mismatch of one letter code in the structure and the respective SEQRES
+ raises an error.
+
+ * Map chains in an input model to these groups. Parameters for generating
+ alignments are the same as above. Model chains are mapped to the chem
+ group with highest sequence identity. Optionally, you can set a minimum
+ sequence identity threshold with *mdl_map_pep_seqid_thr*/
+ *mdl_map_nuc_seqid_thr* to avoid nonsensical mappings. You can either
get the group mapping with :func:`GetChemMapping` or directly call
one of the full fletched one-to-one chain mapping functions which
execute that step internally.
@@ -503,11 +525,12 @@ class ChainMapper:
:param resnum_alignments: Use residue numbers instead of
Needleman-Wunsch to compute pairwise
alignments. Relevant for :attr:`~chem_groups`
- and related attributes.
+ if *seqres* is not specified explicitely.
:type resnum_alignments: :class:`bool`
- :param pep_seqid_thr: Threshold used to decide when two chains are
+ :param pep_seqid_thr: Sequence identity threshold (in percent of aligned
+ columns) used to decide when two chains are
identical. 95 percent tolerates the few mutations
- crystallographers like to do.
+ crystallographers like to do. Range: [0-100].
:type pep_seqid_thr: :class:`float`
:param nuc_seqid_thr: Nucleotide equivalent for *pep_seqid_thr*
:type nuc_seqid_thr: :class:`float`
@@ -540,6 +563,37 @@ class ChainMapper:
:class:`RuntimeError` is raised in case of bigger
complexity.
:type n_max_naive: :class:`int`
+ :param mdl_map_pep_seqid_thr: Sequence identity threshold (in percent of
+ aligned columns) to avoid non-sensical
+ mapping of model chains to reference chem
+ groups. If a value larger than 0.0 is
+ provided, minimal criteria for assignment
+ becomes a sequence identity of
+ *mdl_map_pep_seqid_thr* and at least
+ *min_pep_length* aligned residues. If set to
+ zero, it simply assigns a model chain to the
+ chem group with highest sequence identity.
+ Range: [0-100].
+ :type mdl_map_pep_seqid_thr: :class:`float`
+ :param mdl_map_nuc_seqid_thr: Nucleotide equivalent of
+ *mdl_map_pep_seqid_thr*
+ :type mdl_map_nuc_seqid_thr: :class:`float`
+ :param seqres: SEQRES sequences. All polymer chains in *target* will be
+ aligned to these sequences using a residue number based
+ alignment, effectively ignoring *resnum_alignments* in
+ the chem grouping step. Additionally, you need to
+ manually specify a mapping of the polymer chains using
+ *trg_seqres_mapping* and an error is raised otherwise.
+ The one letter codes in
+ the structure must exactly match the respective characters
+ in seqres and an error is raised if not. These seqres
+ sequences are set as :attr:`~chem_group_ref_seqs` and will
+ thus influence the mapping of model chains.
+ :type seqres: :class:`ost.seq.SequenceList`
+ :param trg_seqres_mapping: Maps each polymer chain in *target* to a sequence
+ in *seqres*. It's a :class:`dict` with chain name
+ as key and seqres sequence name as value.
+ :type trg_seqres_mapping: :class:`dict`
"""
def __init__(self, target, resnum_alignments=False,
pep_seqid_thr = 95., nuc_seqid_thr = 95.,
@@ -547,8 +601,18 @@ class ChainMapper:
pep_gap_ext = -1, nuc_subst_mat = seq.alg.NUC44,
nuc_gap_open = -4, nuc_gap_ext = -4,
min_pep_length = 6, min_nuc_length = 4,
- n_max_naive = 1e8):
-
+ n_max_naive = 1e8,
+ mdl_map_pep_seqid_thr = 0.,
+ mdl_map_nuc_seqid_thr = 0.,
+ seqres = None,
+ trg_seqres_mapping = None):
+
+ # input parameter check
+ seqres_params_set = sum([seqres is not None,
+ trg_seqres_mapping is not None])
+ if seqres_params_set not in [0, 2]:
+ raise RuntimeError("Must either give both, seqres and "
+ "trg_seqres_mapping, or none of them.")
# attributes
self.resnum_alignments = resnum_alignments
self.pep_seqid_thr = pep_seqid_thr
@@ -556,6 +620,17 @@ class ChainMapper:
self.min_pep_length = min_pep_length
self.min_nuc_length = min_nuc_length
self.n_max_naive = n_max_naive
+ self.mdl_map_pep_seqid_thr = mdl_map_pep_seqid_thr
+ self.mdl_map_nuc_seqid_thr = mdl_map_nuc_seqid_thr
+ self.pep_subst_mat = pep_subst_mat
+ self.pep_gap_open = pep_gap_open
+ self.pep_gap_ext = pep_gap_ext
+ self.nuc_subst_mat = nuc_subst_mat
+ self.nuc_gap_open = nuc_gap_open
+ self.nuc_gap_ext = nuc_gap_ext
+ self.seqres = seqres
+ self.trg_seqres_mapping = trg_seqres_mapping
+ self.seqres_set = seqres_params_set == 2
# lazy computed attributes
self._chem_groups = None
@@ -563,19 +638,45 @@ class ChainMapper:
self._chem_group_ref_seqs = None
self._chem_group_types = None
- # helper class to generate pairwise alignments
- self.aligner = _Aligner(resnum_aln = resnum_alignments,
- pep_subst_mat = pep_subst_mat,
- pep_gap_open = pep_gap_open,
- pep_gap_ext = pep_gap_ext,
- nuc_subst_mat = nuc_subst_mat,
- nuc_gap_open = nuc_gap_open,
- nuc_gap_ext = nuc_gap_ext)
-
# target structure preprocessing
self._target, self._polypep_seqs, self._polynuc_seqs = \
self.ProcessStructure(target)
+ # input parameter check
+ if self.seqres_set:
+ # check if seqres names, i.e. entity ids, are unique
+ entity_ids = set()
+ for s in self.seqres:
+ sname = s.GetName()
+ if sname in entity_ids:
+ raise RuntimeError(f"Sequence names in seqres param must "
+ f"be unique and refer to entity ids. "
+ f"Duplicate sequence name: \"{sname}\"")
+ entity_ids.add(sname)
+ # check if entity ids in trg_seqres_mapping are all covered
+ # in seqres
+ for cname, entity_id in self.trg_seqres_mapping.items():
+ if entity_id not in entity_ids:
+ raise RuntimeError(f"trg_seqres_mapping contains entity id "
+ f"for which no seqres is given: "
+ f"cname: \"{cname}\", entity id: "
+ f"\"{entity_id}\"")
+ # check if all sequences in self.polypep_seqs and self.polynuc_seqs
+ # have a mapping in trg_seqres_mapping
+ for s in self.polypep_seqs:
+ if s.GetName() not in self.trg_seqres_mapping:
+ raise RuntimeError(f"If seqres information is provided, "
+ f"all polymer chains must be covered "
+ f"by trg_seqres_mapping. Missing "
+ f"mapping for chain \"{s.GetName()}\"")
+ for s in self.polynuc_seqs:
+ if s.GetName() not in self.trg_seqres_mapping:
+ raise RuntimeError(f"If seqres information is provided, "
+ f"all polymer chains must be covered "
+ f"by trg_seqres_mapping. Missing "
+ f"mapping for chain \"{s.GetName()}\"")
+
+
@property
def target(self):
"""Target structure that only contains peptides/nucleotides
@@ -593,9 +694,6 @@ class ChainMapper:
def polypep_seqs(self):
"""Sequences of peptide chains in :attr:`~target`
- Respective :class:`EntityView` from *target* for each sequence s are
- available as ``s.GetAttachedView()``
-
:type: :class:`ost.seq.SequenceList`
"""
return self._polypep_seqs
@@ -604,9 +702,6 @@ class ChainMapper:
def polynuc_seqs(self):
"""Sequences of nucleotide chains in :attr:`~target`
- Respective :class:`EntityView` from *target* for each sequence s are
- available as ``s.GetAttachedView()``
-
:type: :class:`ost.seq.SequenceList`
"""
return self._polynuc_seqs
@@ -621,49 +716,33 @@ class ChainMapper:
:type: :class:`list` of :class:`list` of :class:`str` (chain names)
"""
if self._chem_groups is None:
- self._chem_groups = list()
- for a in self.chem_group_alignments:
- self._chem_groups.append([s.GetName() for s in a.sequences])
+ self._ComputeChemGroups()
return self._chem_groups
@property
def chem_group_alignments(self):
"""MSA for each group in :attr:`~chem_groups`
- Sequences in MSAs exhibit same order as in :attr:`~chem_groups` and
- have the respective :class:`ost.mol.EntityView` from *target* attached.
+ The first sequence is the reference sequence.
+ The subsequent sequences represent the ATOMSEQ sequences in
+ :attr:`~target` in same order as in :attr:`~chem_groups`.
:getter: Computed on first use (cached)
:type: :class:`ost.seq.AlignmentList`
"""
if self._chem_group_alignments is None:
- self._chem_group_alignments, self._chem_group_types = \
- _GetChemGroupAlignments(self.polypep_seqs, self.polynuc_seqs,
- self.aligner,
- pep_seqid_thr=self.pep_seqid_thr,
- min_pep_length=self.min_pep_length,
- nuc_seqid_thr=self.nuc_seqid_thr,
- min_nuc_length=self.min_nuc_length)
-
+ self._ComputeChemGroups()
return self._chem_group_alignments
@property
def chem_group_ref_seqs(self):
- """Reference (longest) sequence for each group in :attr:`~chem_groups`
-
- Respective :class:`EntityView` from *target* for each sequence s are
- available as ``s.GetAttachedView()``
+ """Reference sequence for each group in :attr:`~chem_groups`
:getter: Computed on first use (cached)
:type: :class:`ost.seq.SequenceList`
"""
if self._chem_group_ref_seqs is None:
- self._chem_group_ref_seqs = seq.CreateSequenceList()
- for a in self.chem_group_alignments:
- s = seq.CreateSequence(a.GetSequence(0).GetName(),
- a.GetSequence(0).GetGaplessString())
- s.AttachView(a.GetSequence(0).GetAttachedView())
- self._chem_group_ref_seqs.AddSequence(s)
+ self._ComputeChemGroups()
return self._chem_group_ref_seqs
@property
@@ -678,14 +757,7 @@ class ChainMapper:
:type: :class:`list` of :class:`ost.mol.ChemType`
"""
if self._chem_group_types is None:
- self._chem_group_alignments, self._chem_group_types = \
- _GetChemGroupAlignments(self.polypep_seqs, self.polynuc_seqs,
- self.aligner,
- pep_seqid_thr=self.pep_seqid_thr,
- min_pep_length=self.min_pep_length,
- nuc_seqid_thr=self.nuc_seqid_thr,
- min_nuc_length=self.min_nuc_length)
-
+ self._ComputeChemGroups()
return self._chem_group_types
def GetChemMapping(self, model):
@@ -695,39 +767,51 @@ class ChainMapper:
selection that only includes peptides and nucleotides
is performed and returned along other results.
:type model: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
- :returns: Tuple with two lists of length `len(self.chem_groups)` and
- an :class:`ost.mol.EntityView` representing *model*:
+ :returns: Tuple with two lists of length `len(self.chem_groups)`, a list
+ and an :class:`ost.mol.EntityView` representing *model*:
1) Each element is a :class:`list` with mdl chain names that
map to the chem group at that position.
2) Each element is a :class:`ost.seq.AlignmentList` aligning
these mdl chain sequences to the chem group ref sequences.
- 3) A selection of *model* that only contains polypeptides and
+ 3) The model chains that could not be mapped to the reference
+ 4) A selection of *model* that only contains polypeptides and
polynucleotides whose ATOMSEQ exactly matches the sequence
info in the returned alignments.
"""
mdl, mdl_pep_seqs, mdl_nuc_seqs = self.ProcessStructure(model)
mapping = [list() for x in self.chem_groups]
+ mdl_chains_without_chem_mapping = list()
alns = [seq.AlignmentList() for x in self.chem_groups]
for s in mdl_pep_seqs:
- idx, aln = _MapSequence(self.chem_group_ref_seqs,
- self.chem_group_types,
- s, mol.ChemType.AMINOACIDS,
- self.aligner)
- if idx is not None:
+ idx, aln = self._MapSequence(self.chem_group_ref_seqs,
+ self.chem_group_types,
+ s, mol.ChemType.AMINOACIDS, mdl,
+ seq_id_thr = self.mdl_map_pep_seqid_thr,
+ min_aln_length = self.min_pep_length)
+ if idx is None:
+ ost.LogWarning("Could not map model chain %s to any chem group"
+ " in the target" % s.name)
+ mdl_chains_without_chem_mapping.append(s.GetName())
+ else:
mapping[idx].append(s.GetName())
alns[idx].append(aln)
for s in mdl_nuc_seqs:
- idx, aln = _MapSequence(self.chem_group_ref_seqs,
- self.chem_group_types,
- s, mol.ChemType.NUCLEOTIDES,
- self.aligner)
- if idx is not None:
+ idx, aln = self._MapSequence(self.chem_group_ref_seqs,
+ self.chem_group_types,
+ s, mol.ChemType.NUCLEOTIDES, mdl,
+ seq_id_thr = self.mdl_map_nuc_seqid_thr,
+ min_aln_length = self.min_nuc_length)
+ if idx is None:
+ ost.LogWarning("Could not map model chain %s to any chem group"
+ " in the target" % s.name)
+ mdl_chains_without_chem_mapping.append(s.GetName())
+ else:
mapping[idx].append(s.GetName())
alns[idx].append(aln)
- return (mapping, alns, mdl)
+ return (mapping, alns, mdl_chains_without_chem_mapping, mdl)
def GetlDDTMapping(self, model, inclusion_radius=15.0,
@@ -755,10 +839,6 @@ class ChainMapper:
* **naive**: Enumerates all possible mappings and returns best
- * **greedy_fast**: perform all vs. all single chain lDDTs within the
- respective ref/mdl chem groups. The mapping with highest number of
- conserved contacts is selected as seed for greedy extension
-
* **greedy_full**: try multiple seeds for greedy extension, i.e. try
all ref/mdl chain combinations within the respective chem groups and
retain the mapping leading to the best lDDT.
@@ -784,7 +864,7 @@ class ChainMapper:
:param thresholds: Thresholds for lDDT
:type thresholds: :class:`list` of :class:`float`
:param strategy: Strategy to find mapping. Must be in ["naive",
- "greedy_fast", "greedy_full", "greedy_block"]
+ "greedy_full", "greedy_block"]
:type strategy: :class:`str`
:param steep_opt_rate: Only relevant for greedy strategies.
If set, every *steep_opt_rate* mappings, a simple
@@ -811,15 +891,16 @@ class ChainMapper:
:returns: A :class:`MappingResult`
"""
- strategies = ["naive", "greedy_fast", "greedy_full", "greedy_block",
- "heuristic"]
+ strategies = ["naive", "greedy_full", "greedy_block", "heuristic"]
if strategy not in strategies:
raise RuntimeError(f"Strategy must be in {strategies}")
if chem_mapping_result is None:
- chem_mapping, chem_group_alns, mdl = self.GetChemMapping(model)
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ self.GetChemMapping(model)
else:
- chem_mapping, chem_group_alns, mdl = chem_mapping_result
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ chem_mapping_result
ref_mdl_alns = _GetRefMdlAlns(self.chem_groups,
self.chem_group_alignments,
@@ -834,11 +915,9 @@ class ChainMapper:
for ref_ch, mdl_ch in zip(ref_group, mdl_group):
if ref_ch is not None and mdl_ch is not None:
aln = ref_mdl_alns[(ref_ch, mdl_ch)]
- aln.AttachView(0, _CSel(self.target, [ref_ch]))
- aln.AttachView(1, _CSel(mdl, [mdl_ch]))
alns[(ref_ch, mdl_ch)] = aln
return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
- one_to_one, alns)
+ mdl_chains_without_chem_mapping, one_to_one, alns)
if strategy == "heuristic":
if _NMappingsWithin(self.chem_groups, chem_mapping,
@@ -862,9 +941,7 @@ class ChainMapper:
inclusion_radius=inclusion_radius,
thresholds=thresholds,
steep_opt_rate=steep_opt_rate)
- if strategy == "greedy_fast":
- mapping = _lDDTGreedyFast(the_greed)
- elif strategy == "greedy_full":
+ if strategy == "greedy_full":
mapping = _lDDTGreedyFull(the_greed)
elif strategy == "greedy_block":
mapping = _lDDTGreedyBlock(the_greed, block_seed_size,
@@ -877,12 +954,11 @@ class ChainMapper:
for ref_ch, mdl_ch in zip(ref_group, mdl_group):
if ref_ch is not None and mdl_ch is not None:
aln = ref_mdl_alns[(ref_ch, mdl_ch)]
- aln.AttachView(0, _CSel(self.target, [ref_ch]))
- aln.AttachView(1, _CSel(mdl, [mdl_ch]))
alns[(ref_ch, mdl_ch)] = aln
return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
- mapping, alns, opt_score = opt_lddt)
+ mdl_chains_without_chem_mapping, mapping, alns,
+ opt_score = opt_lddt)
def GetQSScoreMapping(self, model, contact_d = 12.0, strategy = "heuristic",
@@ -901,11 +977,6 @@ class ChainMapper:
* **naive**: Naively iterate all possible mappings and return best based
on QS score.
- * **greedy_fast**: perform all vs. all single chain lDDTs within the
- respective ref/mdl chem groups. The mapping with highest number of
- conserved contacts is selected as seed for greedy extension.
- Extension is based on QS-score.
-
* **greedy_full**: try multiple seeds for greedy extension, i.e. try
all ref/mdl chain combinations within the respective chem groups and
retain the mapping leading to the best QS-score.
@@ -930,7 +1001,7 @@ class ChainMapper:
contact in qs scoring
:type contact_d: :class:`float`
:param strategy: Strategy for sampling, must be in ["naive",
- "greedy_fast", "greedy_full", "greedy_block"]
+ greedy_full", "greedy_block"]
:type strategy: :class:`str`
:param chem_mapping_result: Pro param. The result of
:func:`~GetChemMapping` where you provided
@@ -951,14 +1022,16 @@ class ChainMapper:
:returns: A :class:`MappingResult`
"""
- strategies = ["naive", "greedy_fast", "greedy_full", "greedy_block", "heuristic"]
+ strategies = ["naive", "greedy_full", "greedy_block", "heuristic"]
if strategy not in strategies:
raise RuntimeError(f"strategy must be {strategies}")
if chem_mapping_result is None:
- chem_mapping, chem_group_alns, mdl = self.GetChemMapping(model)
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ self.GetChemMapping(model)
else:
- chem_mapping, chem_group_alns, mdl = chem_mapping_result
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ chem_mapping_result
ref_mdl_alns = _GetRefMdlAlns(self.chem_groups,
self.chem_group_alignments,
chem_mapping,
@@ -971,11 +1044,9 @@ class ChainMapper:
for ref_ch, mdl_ch in zip(ref_group, mdl_group):
if ref_ch is not None and mdl_ch is not None:
aln = ref_mdl_alns[(ref_ch, mdl_ch)]
- aln.AttachView(0, _CSel(self.target, [ref_ch]))
- aln.AttachView(1, _CSel(mdl, [mdl_ch]))
alns[(ref_ch, mdl_ch)] = aln
return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
- one_to_one, alns)
+ mdl_chains_without_chem_mapping, one_to_one, alns)
if strategy == "heuristic":
if _NMappingsWithin(self.chem_groups, chem_mapping,
@@ -1000,9 +1071,7 @@ class ChainMapper:
contact_d = contact_d,
steep_opt_rate=steep_opt_rate,
greedy_prune_contact_map = greedy_prune_contact_map)
- if strategy == "greedy_fast":
- mapping = _QSScoreGreedyFast(the_greed)
- elif strategy == "greedy_full":
+ if strategy == "greedy_full":
mapping = _QSScoreGreedyFull(the_greed)
elif strategy == "greedy_block":
mapping = _QSScoreGreedyBlock(the_greed, block_seed_size,
@@ -1015,12 +1084,11 @@ class ChainMapper:
for ref_ch, mdl_ch in zip(ref_group, mdl_group):
if ref_ch is not None and mdl_ch is not None:
aln = ref_mdl_alns[(ref_ch, mdl_ch)]
- aln.AttachView(0, _CSel(self.target, [ref_ch]))
- aln.AttachView(1, _CSel(mdl, [mdl_ch]))
alns[(ref_ch, mdl_ch)] = aln
return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
- mapping, alns, opt_score = opt_qsscore)
+ mdl_chains_without_chem_mapping, mapping, alns,
+ opt_score = opt_qsscore)
def GetRMSDMapping(self, model, strategy = "heuristic", subsampling=50,
chem_mapping_result = None, heuristic_n_max_naive = 120):
@@ -1041,6 +1109,14 @@ class ChainMapper:
with lowest RMSD until a full mapping is achieved. The mapping with
lowest RMSD is returned.
+ * **greedy_single_centroid**: Same as *greedy_single* but iteratively
+ adds model/target chain pairs with lowest centroid distance. The
+ mapping with the lowest centroid RMSD is returned. This is mainly for
+ evaluation purposes. One known failure mode is that intertwined
+ structures may have multiple centroids sitting on top of each other.
+ RMSD and thus *greedy_single* are better able to disentangle this
+ situation.
+
* **greedy_iterative**: Same as greedy_single_rmsd exept that the
transformation gets updated with each added chain pair.
@@ -1066,15 +1142,18 @@ class ChainMapper:
:returns: A :class:`MappingResult`
"""
- strategies = ["naive", "greedy_single", "greedy_iterative", "heuristic"]
+ strategies = ["naive", "greedy_single", "greedy_single_centroid",
+ "greedy_iterative", "heuristic"]
if strategy not in strategies:
raise RuntimeError(f"strategy must be {strategies}")
if chem_mapping_result is None:
- chem_mapping, chem_group_alns, mdl = self.GetChemMapping(model)
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ self.GetChemMapping(model)
else:
- chem_mapping, chem_group_alns, mdl = chem_mapping_result
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ chem_mapping_result
ref_mdl_alns = _GetRefMdlAlns(self.chem_groups,
self.chem_group_alignments,
chem_mapping,
@@ -1088,11 +1167,9 @@ class ChainMapper:
for ref_ch, mdl_ch in zip(ref_group, mdl_group):
if ref_ch is not None and mdl_ch is not None:
aln = ref_mdl_alns[(ref_ch, mdl_ch)]
- aln.AttachView(0, _CSel(self.target, [ref_ch]))
- aln.AttachView(1, _CSel(mdl, [mdl_ch]))
alns[(ref_ch, mdl_ch)] = aln
return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
- one_to_one, alns)
+ mdl_chains_without_chem_mapping, one_to_one, alns)
trg_group_pos, mdl_group_pos = _GetRefPos(self.target, mdl,
self.chem_group_alignments,
@@ -1109,36 +1186,43 @@ class ChainMapper:
mapping = None
if strategy.startswith("greedy"):
- # get transforms of any mdl chain onto any trg chain in same chem
- # group that fulfills gdtts threshold
- initial_transforms = list()
- initial_mappings = list()
- for trg_pos, trg_chains, mdl_pos, mdl_chains in zip(trg_group_pos,
- self.chem_groups,
- mdl_group_pos,
- chem_mapping):
- for t_pos, t in zip(trg_pos, trg_chains):
- for m_pos, m in zip(mdl_pos, mdl_chains):
- if len(t_pos) >= 3 and len(m_pos) >= 3:
- transform = _GetSuperposition(m_pos, t_pos,
- False).transformation
- initial_transforms.append(transform)
- initial_mappings.append((t,m))
-
- if strategy == "greedy_single":
- mapping = _SingleRigidRMSD(initial_transforms,
- initial_mappings,
- self.chem_groups,
- chem_mapping,
- trg_group_pos,
- mdl_group_pos)
-
-
- elif strategy == "greedy_iterative":
- mapping = _IterativeRigidRMSD(initial_transforms,
- initial_mappings,
- self.chem_groups, chem_mapping,
- trg_group_pos, mdl_group_pos)
+ # get transforms of any mdl chain onto any trg chain in same chem
+ # group that fulfills gdtts threshold
+ initial_transforms = list()
+ initial_mappings = list()
+ for trg_pos, trg_chains, mdl_pos, mdl_chains in zip(trg_group_pos,
+ self.chem_groups,
+ mdl_group_pos,
+ chem_mapping):
+ for t_pos, t in zip(trg_pos, trg_chains):
+ for m_pos, m in zip(mdl_pos, mdl_chains):
+ if len(t_pos) >= 3 and len(m_pos) >= 3:
+ transform = _GetSuperposition(m_pos, t_pos,
+ False).transformation
+ initial_transforms.append(transform)
+ initial_mappings.append((t,m))
+
+ if strategy == "greedy_single":
+ mapping = _SingleRigidRMSD(initial_transforms,
+ initial_mappings,
+ self.chem_groups,
+ chem_mapping,
+ trg_group_pos,
+ mdl_group_pos)
+
+ elif strategy == "greedy_single_centroid":
+ mapping = _SingleRigidCentroid(initial_transforms,
+ initial_mappings,
+ self.chem_groups,
+ chem_mapping,
+ trg_group_pos,
+ mdl_group_pos)
+
+ elif strategy == "greedy_iterative":
+ mapping = _IterativeRigidRMSD(initial_transforms,
+ initial_mappings,
+ self.chem_groups, chem_mapping,
+ trg_group_pos, mdl_group_pos)
elif strategy == "naive":
mapping = _NaiveRMSD(self.chem_groups, chem_mapping,
trg_group_pos, mdl_group_pos,
@@ -1160,12 +1244,229 @@ class ChainMapper:
for ref_ch, mdl_ch in zip(ref_group, mdl_group):
if ref_ch is not None and mdl_ch is not None:
aln = ref_mdl_alns[(ref_ch, mdl_ch)]
- aln.AttachView(0, _CSel(self.target, [ref_ch]))
- aln.AttachView(1, _CSel(mdl, [mdl_ch]))
alns[(ref_ch, mdl_ch)] = aln
return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
- final_mapping, alns)
+ mdl_chains_without_chem_mapping, final_mapping, alns)
+
+
+ def GetAFMMapping(self, model, chem_mapping_result = None):
+ """Identify chain mapping as in AlphaFold-Multimer (AFM)
+
+ Described in section 7.3 of
+
+ Richard Evans, Michael O’Neill, Alexander Pritzel, Natasha Antropova,
+ Andrew Senior, Tim Green, Augustin ŽÃdek, Russ Bates, Sam Blackwell,
+ Jason Yim, et al. Protein complex prediction with AlphaFold-Multimer.
+ bioRxiv preprint bioRxiv:10.1101/2021.10.04.463034, 2021.
+
+ To summarize (largely follows the description in the AF-Multimer paper):
+ One anchor chain in the ground truth (reference) is selected. If the
+ reference has stoichiometry A3B2, an arbitary chain in B is selected
+ as it has smaller ambiguity. In a tie, for example A2B2, the longest
+ chain in A, B is selected.
+
+ Given a model chain with same sequence as the reference anchor chain,
+ a CA-RMSD (C3' for nucleotides) based superposition is performed. Chains
+ are then greedily assigned by minimum distance of their geometric
+ centers. This procedure is repeated for every model chain with same
+ sequence and the assignment with minimal RMSD of the geometric centers
+ is returned.
+
+ A modification of this algorithm allows to deal with different
+ stoichiometries in reference and model. In the anchor selection, this
+ function ensures that there is at least one model chain that can be
+ mapped to this anchor. If the logic above does not identify a mappable
+ chain pair for the smallest group, it continues with the second smallest
+ group etc.
+
+ :param model: Model to map
+ :type model: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
+ :param chem_mapping_result: Pro param. The result of
+ :func:`~GetChemMapping` where you provided
+ *model*. If set, *model* parameter is not
+ used.
+ :type chem_mapping_result: :class:`tuple`
+ :returns: A :class:`MappingResult`
+ """
+ if chem_mapping_result is None:
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ self.GetChemMapping(model)
+ else:
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ chem_mapping_result
+ ref_mdl_alns = _GetRefMdlAlns(self.chem_groups,
+ self.chem_group_alignments,
+ chem_mapping,
+ chem_group_alns)
+
+ # check for the simplest case
+ one_to_one = _CheckOneToOneMapping(self.chem_groups, chem_mapping)
+ if one_to_one is not None:
+ alns = dict()
+ for ref_group, mdl_group in zip(self.chem_groups, one_to_one):
+ for ref_ch, mdl_ch in zip(ref_group, mdl_group):
+ if ref_ch is not None and mdl_ch is not None:
+ aln = ref_mdl_alns[(ref_ch, mdl_ch)]
+ alns[(ref_ch, mdl_ch)] = aln
+ return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
+ mdl_chains_without_chem_mapping, one_to_one, alns)
+
+ # Select anchor chain in reference
+ ref_group_idx = None
+ ref_ch = None
+
+ chem_group_sizes = list(set([len(g) for g in self.chem_groups]))
+ chem_group_sizes.sort()
+
+ for min_size in chem_group_sizes:
+ min_chem_groups = list()
+ for chem_group_idx, chem_group in enumerate(self.chem_groups):
+ if len(chem_group) == min_size:
+ min_chem_groups.append(chem_group_idx)
+ if len(min_chem_groups) == 1:
+ if len(chem_mapping[min_chem_groups[0]]) > 0:
+ # Unique smallest chem group that has at least one
+ # model chain for mapping
+ # => select arbitrary chain
+ ref_group_idx = min_chem_groups[0]
+ ref_ch = self.chem_groups[min_chem_groups[0]][0]
+ else:
+ # No unique smallest chem group
+ # => select the largest chain from any of these chem groups
+ # that has at least one model chain for mapping
+ n_max = 0
+ for chem_group_idx in min_chem_groups:
+ if len(chem_mapping[chem_group_idx]) > 0:
+ for ch in self.chem_groups[chem_group_idx]:
+ n = self.target.FindChain(ch).GetResidueCount()
+ if n > n_max:
+ n_max = n
+ ref_group_idx = chem_group_idx
+ ref_ch = ch
+ if ref_group_idx is not None and ref_ch is not None:
+ break
+
+ # One transformation for each model chain that can be mapped to this one
+ # anchor in the reference
+ ref_bb_pos = _GetBBPos(self.target)
+ mdl_bb_pos = _GetBBPos(mdl)
+ transformations = list()
+ for mdl_ch in chem_mapping[ref_group_idx]:
+ aln = ref_mdl_alns[(ref_ch, mdl_ch)]
+ # assertion can be removed after some testing
+ l1 = len(ref_bb_pos[ref_ch])
+ l2 = len(aln.GetSequence(0).GetGaplessString())
+ assert(l1 == l2)
+ l1 = len(mdl_bb_pos[mdl_ch])
+ l2 = len(aln.GetSequence(1).GetGaplessString())
+ assert(l1 == l2)
+ # extract aligned positions
+ ref_idx = 0
+ mdl_idx = 0
+ ref_pos = geom.Vec3List()
+ mdl_pos = geom.Vec3List()
+ for col in aln:
+ if col[0] != '-' and col[1] != '-':
+ ref_pos.append(ref_bb_pos[ref_ch][ref_idx])
+ mdl_pos.append(mdl_bb_pos[mdl_ch][mdl_idx])
+ if col[0] != '-':
+ ref_idx += 1
+ if col[1] != '-':
+ mdl_idx += 1
+ t = _GetSuperposition(mdl_pos, ref_pos, False).transformation
+ transformations.append(t)
+
+ ref_centers = {k: v.center for k,v in ref_bb_pos.items()}
+ mdl_chains = list()
+ mdl_centers = list()
+ for k,v in mdl_bb_pos.items():
+ mdl_chains.append(k)
+ mdl_centers.append(v.center)
+ mdl_centers = geom.Vec3List(mdl_centers)
+
+ best_rmsd = float("inf")
+ best_mapping = None # k: ref_ch, v: mdl_ch
+
+ for t in transformations:
+ tmp = geom.Vec3List(mdl_centers)
+ tmp.ApplyTransform(t)
+ # somehow the Vec3List did not really work in a dict comprehension
+ t_mdl_centers = dict()
+ for i in range(len(tmp)):
+ t_mdl_centers[mdl_chains[i]] = tmp[i]
+
+ # one entry for each possible assignment
+ # (<squared_distance>, <ref_ch>, <mdl_ch>)
+ tmp = list()
+ for a, b in zip(self.chem_groups, chem_mapping):
+ for ref_ch in a:
+ for mdl_ch in b:
+ d = geom.Length2(ref_centers[ref_ch]-t_mdl_centers[mdl_ch])
+ tmp.append((d, ref_ch, mdl_ch))
+ tmp.sort()
+
+ mapping = dict()
+ mapped_mdl_chains = set()
+ for item in tmp:
+ if item[1] not in mapping and item[2] not in mapped_mdl_chains:
+ mapping[item[1]] = item[2]
+ mapped_mdl_chains.add(item[2])
+
+ if len(mapping) == 0:
+ raise RuntimeError("Empty mapping in GetAFMMapping")
+ elif len(mapping) == 1:
+ # by definition zero
+ rmsd = 0.0
+ elif len(mapping) == 2:
+ # no superposition possible with two positions
+ # derive rmsd from the distance difference between
+ # the centroid pairs in reference and model
+ ref_p = [ref_centers[k] for k in mapping.keys()]
+ mdl_p = [t_mdl_centers[v] for v in mapping.values()]
+ ref_d = geom.Distance(ref_p[0], ref_p[1])
+ mdl_d = geom.Distance(mdl_p[0], mdl_p[1])
+ # compute RMSD when placing pair of coordinates with smaller
+ # distance in the middle of pair of cooridnates with larger
+ # distance
+ dd = abs(ref_d-mdl_d) # distance difference
+ # rmsd = sqrt(1/2 * ((dd/2)**2 + (dd/2)**2))
+ # => rmsd = dd/2
+ rmsd = dd/2
+ else:
+ # go for classic Kabsch superposition
+ mapped_ref_centers = geom.Vec3List()
+ mapped_mdl_centers = geom.Vec3List()
+ for ref_ch, mdl_ch in mapping.items():
+ mapped_ref_centers.append(ref_centers[ref_ch])
+ mapped_mdl_centers.append(t_mdl_centers[mdl_ch])
+ rmsd = _GetSuperposition(mapped_ref_centers,
+ mapped_mdl_centers, False).rmsd
+ if rmsd < best_rmsd:
+ best_rmsd = rmsd
+ best_mapping = mapping
+
+ # translate mapping format and return
+ final_mapping = list()
+ for ref_chains in self.chem_groups:
+ mapped_mdl_chains = list()
+ for ref_ch in ref_chains:
+ if ref_ch in best_mapping:
+ mapped_mdl_chains.append(best_mapping[ref_ch])
+ else:
+ mapped_mdl_chains.append(None)
+ final_mapping.append(mapped_mdl_chains)
+
+ alns = dict()
+ for ref_group, mdl_group in zip(self.chem_groups, final_mapping):
+ for ref_ch, mdl_ch in zip(ref_group, mdl_group):
+ if ref_ch is not None and mdl_ch is not None:
+ aln = ref_mdl_alns[(ref_ch, mdl_ch)]
+ alns[(ref_ch, mdl_ch)] = aln
+
+ return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
+ mdl_chains_without_chem_mapping, final_mapping, alns)
+
def GetMapping(self, model, n_max_naive = 40320):
""" Convenience function to get mapping with currently preferred method
@@ -1293,9 +1594,11 @@ class ChainMapper:
# perform mapping and alignments on full structures
if chem_mapping_result is None:
- chem_mapping, chem_group_alns, mdl = self.GetChemMapping(model)
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ self.GetChemMapping(model)
else:
- chem_mapping, chem_group_alns, mdl = chem_mapping_result
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ chem_mapping_result
ref_mdl_alns = _GetRefMdlAlns(self.chem_groups,
self.chem_group_alignments,
chem_mapping,
@@ -1455,7 +1758,8 @@ class ChainMapper:
:attr:`chem_groups`
:type model: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
"""
- chem_mapping, chem_group_alns, mdl = self.GetChemMapping(model)
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
+ self.GetChemMapping(model)
return _NMappings(self.chem_groups, chem_mapping)
def ProcessStructure(self, ent):
@@ -1468,7 +1772,6 @@ class ChainMapper:
* filters view by chain lengths, see *min_pep_length* and
*min_nuc_length* in constructor
* Extracts atom sequences for each chain in that view
- * Attaches corresponding :class:`ost.mol.EntityView` to each sequence
* If residue number alignments are used, strictly increasing residue
numbers without insertion codes are ensured in each chain
@@ -1477,8 +1780,7 @@ class ChainMapper:
:returns: Tuple with 3 elements: 1) :class:`ost.mol.EntityView`
containing peptide and nucleotide residues 2)
:class:`ost.seq.SequenceList` containing ATOMSEQ sequences
- for each polypeptide chain in returned view, sequences have
- :class:`ost.mol.EntityView` of according chains attached
+ for each polypeptide chain in returned view
3) same for polynucleotide chains
"""
view = ent.CreateEmptyView()
@@ -1524,9 +1826,11 @@ class ChainMapper:
# filter out short chains
if n_pep > 0 and n_pep < self.min_pep_length:
+ ost.LogWarning("Skipping short peptide chain: %s" % ch.name)
continue
if n_nuc > 0 and n_nuc < self.min_nuc_length:
+ ost.LogWarning("Skipping short nucleotide chain: %s" % ch.name)
continue
# the superfast residue number based alignment adds some
@@ -1547,7 +1851,6 @@ class ChainMapper:
s = ''.join([r.one_letter_code for r in ch.residues])
s = seq.CreateSequence(ch.GetName(), s)
- s.AttachView(_CSel(view, [ch.GetName()]))
if n_pep == n_res:
polypep_seqs.AddSequence(s)
elif n_nuc == n_res:
@@ -1563,81 +1866,32 @@ class ChainMapper:
f"- mapping failed")
# select for chains for which we actually extracted the sequence
- chain_names = [s.GetAttachedView().chains[0].name for s in polypep_seqs]
- chain_names += [s.GetAttachedView().chains[0].name for s in polynuc_seqs]
+ chain_names = [s.name for s in polypep_seqs]
+ chain_names += [s.name for s in polynuc_seqs]
view = _CSel(view, chain_names)
return (view, polypep_seqs, polynuc_seqs)
- def Align(self, s1, s2, stype):
+ def NWAlign(self, s1, s2, stype):
""" Access to internal sequence alignment functionality
- Alignment parameterization is setup at ChainMapper construction
+ Performs Needleman-Wunsch alignment with parameterization
+ setup at ChainMapper construction
- :param s1: First sequence to align - must have view attached in case
- of resnum_alignments
+ :param s1: First sequence to align
:type s1: :class:`ost.seq.SequenceHandle`
- :param s2: Second sequence to align - must have view attached in case
- of resnum_alignments
+ :param s2: Second sequence to align
:type s2: :class:`ost.seq.SequenceHandle`
:param stype: Type of sequences to align, must be in
[:class:`ost.mol.ChemType.AMINOACIDS`,
:class:`ost.mol.ChemType.NUCLEOTIDES`]
:returns: Pairwise alignment of s1 and s2
"""
- if stype not in [mol.ChemType.AMINOACIDS, mol.ChemType.NUCLEOTIDES]:
- raise RuntimeError("stype must be ost.mol.ChemType.AMINOACIDS or "
- "ost.mol.ChemType.NUCLEOTIDES")
- return self.aligner.Align(s1, s2, chem_type = stype)
-
-
-# INTERNAL HELPERS
-##################
-class _Aligner:
- def __init__(self, pep_subst_mat = seq.alg.BLOSUM62, pep_gap_open = -5,
- pep_gap_ext = -2, nuc_subst_mat = seq.alg.NUC44,
- nuc_gap_open = -4, nuc_gap_ext = -4, resnum_aln = False):
- """ Helper class to compute alignments
-
- Sets default values for substitution matrix, gap open and gap extension
- penalties. They are only used in default mode (Needleman-Wunsch aln).
- If *resnum_aln* is True, only residue numbers of views that are attached
- to input sequences are considered.
- """
- self.pep_subst_mat = pep_subst_mat
- self.pep_gap_open = pep_gap_open
- self.pep_gap_ext = pep_gap_ext
- self.nuc_subst_mat = nuc_subst_mat
- self.nuc_gap_open = nuc_gap_open
- self.nuc_gap_ext = nuc_gap_ext
- self.resnum_aln = resnum_aln
-
- def Align(self, s1, s2, chem_type=None):
- if self.resnum_aln:
- return self.ResNumAlign(s1, s2)
- else:
- if chem_type is None:
- raise RuntimeError("Must specify chem_type for NW alignment")
- return self.NWAlign(s1, s2, chem_type)
-
- def NWAlign(self, s1, s2, chem_type):
- """ Returns pairwise alignment using Needleman-Wunsch algorithm
-
- :param s1: First sequence to align
- :type s1: :class:`ost.seq.SequenceHandle`
- :param s2: Second sequence to align
- :type s2: :class:`ost.seq.SequenceHandle`
- :param chem_type: Must be in [:class:`ost.mol.ChemType.AMINOACIDS`,
- :class:`ost.mol.ChemType.NUCLEOTIDES`], determines
- substitution matrix and gap open/extension penalties
- :type chem_type: :class:`ost.mol.ChemType`
- :returns: Alignment with s1 as first and s2 as second sequence
- """
- if chem_type == mol.ChemType.AMINOACIDS:
+ if stype == mol.ChemType.AMINOACIDS:
return seq.alg.SemiGlobalAlign(s1, s2, self.pep_subst_mat,
gap_open=self.pep_gap_open,
gap_ext=self.pep_gap_ext)[0]
- elif chem_type == mol.ChemType.NUCLEOTIDES:
+ elif stype == mol.ChemType.NUCLEOTIDES:
return seq.alg.SemiGlobalAlign(s1, s2, self.nuc_subst_mat,
gap_open=self.nuc_gap_open,
gap_ext=self.nuc_gap_ext)[0]
@@ -1645,59 +1899,401 @@ class _Aligner:
raise RuntimeError("Invalid ChemType")
return aln
- def ResNumAlign(self, s1, s2):
- """ Returns pairwise alignment using residue numbers of attached views
-
- Assumes that there are no insertion codes (alignment only on numerical
- component) and that resnums are strictly increasing (fast min/max
- identification). These requirements are assured if a structure has been
- processed by :class:`ChainMapper`.
+ def SEQRESAlign(self, seqres, s, s_ent):
+ """ Access to internal sequence alignment functionality
+
+ Performs alignment on SEQRES. Residue numbers for *s* are
+ extracted from *s_ent*. Residue numbers start from 1, i.e.
+ 1 aligns to the first element in *seqres*.
+
+ :param seqres: SEQRES sequence
+ :type seqres: :class:`ost.seq.SequenceHandle`
+ :param s: Sequence to align
+ :type s: :class:`ost.seq.SequenceHandle`
+ :param s_ent: Structure which must contain a chain of same name as *s*.
+ This chain must have the exact same number of residues
+ as characters in *s*.
+ :type s_ent: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
+ """
+
+ ch = s_ent.FindChain(s.name)
+
+ if not ch.IsValid():
+ raise RuntimeError("s_ent lacks required chain in SEQRESAlign")
+
+ if len(s) != ch.GetResidueCount():
+ raise RuntimeError("Sequence/structure mismatch in SEQRESAlign")
+
+ rnums = [r.GetNumber().GetNum() for r in ch.residues]
+ max_rnum = max(len(seqres), max(rnums))
+
+ # potentially add some trailing gaps
+ seqres_s = seqres.GetGaplessString() + '-'*(max_rnum-len(seqres))
- :param s1: First sequence to align, must have :class:`ost.mol.EntityView`
- attached
+ olcs = ['-'] * max_rnum
+ for olc, num in zip(s, rnums):
+ olcs[num-1] = olc
+
+ aln = seq.CreateAlignment()
+ aln.AddSequence(seq.CreateSequence(seqres.GetName(), seqres_s))
+ aln.AddSequence(seq.CreateSequence(s.GetName(), ''.join(olcs)))
+ return aln
+
+ def ResNumAlign(self, s1, s2, s1_ent, s2_ent):
+ """ Access to internal sequence alignment functionality
+
+ Performs residue number based alignment. Residue numbers are extracted
+ from *s1_ent*/*s2_ent*.
+
+ :param s1: First sequence to align
:type s1: :class:`ost.seq.SequenceHandle`
- :param s2: Second sequence to align, must have :class:`ost.mol.EntityView`
- attached
+ :param s2: Second sequence to align
:type s2: :class:`ost.seq.SequenceHandle`
+ :param s1_ent: Structure as source for residue numbers in *s1*. Must
+ contain a chain named after sequence name in *s1*. This
+ chain must have the exact same number of residues as
+ characters in s1.
+ :type s1_ent: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
+ :param s2_ent: Same for *s2*.
+ :type s2_ent: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
+
+ :returns: Pairwise alignment of s1 and s2
"""
- assert(s1.HasAttachedView())
- assert(s2.HasAttachedView())
- v1 = s1.GetAttachedView()
- rnums1 = [r.GetNumber().GetNum() for r in v1.residues]
- v2 = s2.GetAttachedView()
- rnums2 = [r.GetNumber().GetNum() for r in v2.residues]
+ ch1 = s1_ent.FindChain(s1.name)
+ ch2 = s2_ent.FindChain(s2.name)
+
+ if not ch1.IsValid():
+ raise RuntimeError("s1_ent lacks requested chain in ResNumAlign")
+
+ if not ch2.IsValid():
+ raise RuntimeError("s2_ent lacks requested chain in ResNumAlign")
+
+ if len(s1) != ch1.GetResidueCount():
+ raise RuntimeError("Sequence/structure mismatch in ResNumAlign")
+
+ if len(s2) != ch2.GetResidueCount():
+ raise RuntimeError("Sequence/structure mismatch in ResNumAlign")
+
+ rnums1 = [r.GetNumber().GetNum() for r in ch1.residues]
+ rnums2 = [r.GetNumber().GetNum() for r in ch2.residues]
min_num = min(rnums1[0], rnums2[0])
max_num = max(rnums1[-1], rnums2[-1])
aln_length = max_num - min_num + 1
aln_s1 = ['-'] * aln_length
- for r, rnum in zip(v1.residues, rnums1):
- aln_s1[rnum-min_num] = r.one_letter_code
+ for olc, rnum in zip(s1, rnums1):
+ aln_s1[rnum-min_num] = olc
aln_s2 = ['-'] * aln_length
- for r, rnum in zip(v2.residues, rnums2):
- aln_s2[rnum-min_num] = r.one_letter_code
+ for olc, rnum in zip(s2, rnums2):
+ aln_s2[rnum-min_num] = olc
aln = seq.CreateAlignment()
aln.AddSequence(seq.CreateSequence(s1.GetName(), ''.join(aln_s1)))
aln.AddSequence(seq.CreateSequence(s2.GetName(), ''.join(aln_s2)))
return aln
+
+ def _ComputeChemGroups(self):
+ """ Sets properties :attr:`~chem_groups`,
+ :attr:`~chem_group_alignments`, :attr:`~chem_group_ref_seqs`,
+ :attr:`~chem_group_types`
+ """
+
+ if self.seqres_set:
+ self._chem_group_alignments, self._chem_group_types =\
+ self._ChemGroupAlignmentsFromSEQRES()
+ else:
+ self._chem_group_alignments, self._chem_group_types =\
+ self._ChemGroupAlignmentsFromATOMSEQ()
+
+ self._chem_group_ref_seqs = seq.CreateSequenceList()
+ for a in self.chem_group_alignments:
+ s = seq.CreateSequence(a.GetSequence(0).GetName(),
+ a.GetSequence(0).GetGaplessString())
+ self._chem_group_ref_seqs.AddSequence(s)
+
+ self._chem_groups = list()
+ for a in self.chem_group_alignments:
+ group = list()
+ for s_idx in range(1, a.GetCount()):
+ s = a.GetSequence(s_idx)
+ group.append(s.GetName())
+ self._chem_groups.append(group)
+
+
+ def _ChemGroupAlignmentsFromSEQRES(self):
+ """ Groups target sequences based on SEQRES
+
+ returns tuple that can be set as self._chem_group_alignments and
+ self._chem_group_types
+ """
+ pep_groups = self._GroupSequencesSEQRES(self.polypep_seqs)
+ nuc_groups = self._GroupSequencesSEQRES(self.polynuc_seqs)
+ group_types = [mol.ChemType.AMINOACIDS] * len(pep_groups)
+ group_types += [mol.ChemType.NUCLEOTIDES] * len(nuc_groups)
+ groups = pep_groups
+ groups.extend(nuc_groups)
+
+ return (groups, group_types)
+
+
+ def _GroupSequencesSEQRES(self, poly_seqs):
+
+ alns = dict()
+
+ for poly_seq in poly_seqs:
+ sname = poly_seq.GetName()
+ seqres_name = self.trg_seqres_mapping[sname]
+ if seqres_name not in alns:
+ aln = seq.CreateAlignment()
+ seqres = None
+ for s in self.seqres:
+ if s.GetName() == seqres_name:
+ seqres = s
+ break
+ if seqres is None:
+ # each element in self.trg_seqres_mapping is guaranteed
+ # to have a SEQRES counterpart as checked in ChainMapper
+ # constructor. So we should never end up here.
+ raise RuntimeError("You should never get here - contact "
+ "OST developer")
+ aln.AddSequence(seqres)
+ alns[seqres_name] = aln
+ seqres = alns[seqres_name].GetSequence(0)
+ aln_length = seqres.GetLength()
+ atomseq = ['-'] * aln_length
+ trg_chain = self.target.FindChain(sname)
+ assert(trg_chain.IsValid())
+ assert(trg_chain.GetResidueCount() == len(poly_seq))
+ for olc, r in zip(poly_seq, trg_chain.residues):
+ num = r.GetNumber().GetNum()
+ if num < 1 or num > aln_length:
+ raise RuntimeError(f"Observed residue with invalid number: "
+ f"\"{r}\" which cannot be aligned to "
+ f"seqres with id \"{seqres_name}\"")
+ if olc != seqres[num-1]:
+ raise RuntimeError(f"Sequence mismatch of residue \"{r}\" "
+ f"with olc \"{olc}\" and residue number "
+ f"\"{num}\". Character at that location "
+ f"in seqres: \"{seqres[num-1]}\"."
+ f"Seqres name: \"{seqres_name}\"")
+ atomseq[num-1] = olc
+ atomseq = ''.join(atomseq)
+ alns[seqres_name].AddSequence(seq.CreateSequence(sname, atomseq))
+
+ return [aln for aln in alns.values()]
+
+
+ def _ChemGroupAlignmentsFromATOMSEQ(self):
+ """ Groups target sequences based on ATOMSEQ
+
+ returns tuple that can be set as self._chem_group_alignments and
+ self._chem_group_types
+ """
+ pep_groups = self._GroupSequences(self.polypep_seqs, self.pep_seqid_thr,
+ self.min_pep_length,
+ mol.ChemType.AMINOACIDS)
+ nuc_groups = self._GroupSequences(self.polynuc_seqs, self.nuc_seqid_thr,
+ self.min_nuc_length,
+ mol.ChemType.NUCLEOTIDES)
+
+ # pep_groups and nuc_groups give us alignments based on ATOMSEQ.
+ # For example: If you have polymer chains A,B and C in the same
+ # group and A is the longest one, you get an alignment that looks
+ # like:
+ # A: ASDFE
+ # B: ASDF-
+ # C: -SDFE
+ #
+ # however, the first sequence in chem group alignments must not be
+ # bound to any ATOMSEQ and represent the reference sequence. In the
+ # case of this function, this is simply a copy of sequence A:
+ # REF: ASDFE
+ # A: ASDFE
+ # B: ASDF-
+ # C: -SDFE
+
+ # do pep_groups
+ tmp = list()
+ for a in pep_groups:
+ new_a = seq.CreateAlignment()
+ new_a.AddSequence(a.GetSequence(0))
+ for s_idx in range(a.GetCount()):
+ new_a.AddSequence(a.GetSequence(s_idx))
+ tmp.append(new_a)
+ pep_groups = tmp
+
+ # do nuc groups
+ tmp = list()
+ for a in nuc_groups:
+ new_a = seq.CreateAlignment()
+ new_a.AddSequence(a.GetSequence(0))
+ for s_idx in range(a.GetCount()):
+ new_a.AddSequence(a.GetSequence(s_idx))
+ tmp.append(new_a)
+ nuc_groups = tmp
+
+ group_types = [mol.ChemType.AMINOACIDS] * len(pep_groups)
+ group_types += [mol.ChemType.NUCLEOTIDES] * len(nuc_groups)
+ groups = pep_groups
+ groups.extend(nuc_groups)
+
+ return (groups, group_types)
+
+ def _GroupSequences(self, seqs, seqid_thr, min_length, chem_type):
+ """Get list of alignments representing groups of equivalent sequences
+
+ :param seqid_thr: Threshold used to decide when two chains are identical.
+ :type seqid_thr: :class:`float`
+ :param gap_thr: Additional threshold to avoid gappy alignments with high
+ seqid. Number of aligned columns must be at least this
+ number.
+ :type gap_thr: :class:`int`
+ :param aligner: Helper class to generate pairwise alignments
+ :type aligner: :class:`_Aligner`
+ :param chem_type: ChemType of seqs, must be in
+ [:class:`ost.mol.ChemType.AMINOACIDS`,
+ :class:`ost.mol.ChemType.NUCLEOTIDES`]
+ :type chem_type: :class:`ost.mol.ChemType`
+ :returns: A list of alignments, one alignment for each group
+ with longest sequence (reference) as first sequence.
+ :rtype: :class:`ost.seq.AlignmentList`
+ """
+ groups = list()
+ for s_idx in range(len(seqs)):
+ matching_group = None
+ for g_idx in range(len(groups)):
+ for g_s_idx in range(len(groups[g_idx])):
+ if self.resnum_alignments:
+ aln = self.ResNumAlign(seqs[s_idx],
+ seqs[groups[g_idx][g_s_idx]],
+ self.target, self.target)
+ else:
+ aln = self.NWAlign(seqs[s_idx],
+ seqs[groups[g_idx][g_s_idx]],
+ chem_type)
+ sid, n_aligned = _GetAlnPropsOne(aln)
+ if sid >= seqid_thr and n_aligned >= min_length:
+ matching_group = g_idx
+ break
+ if matching_group is not None:
+ break
+
+ if matching_group is None:
+ groups.append([s_idx])
+ else:
+ groups[matching_group].append(s_idx)
+
+ # sort based on sequence length
+ sorted_groups = list()
+ for g in groups:
+ if len(g) > 1:
+ tmp = sorted([[len(seqs[i]), i] for i in g], reverse=True)
+ sorted_groups.append([x[1] for x in tmp])
+ else:
+ sorted_groups.append(g)
+
+ # translate from indices back to sequences and directly generate alignments
+ # of the groups with the longest (first) sequence as reference
+ aln_list = seq.AlignmentList()
+ for g in sorted_groups:
+ if len(g) == 1:
+ # aln with one single sequence
+ aln_list.append(seq.CreateAlignment(seqs[g[0]]))
+ else:
+ # obtain pairwise aln of first sequence (reference) to all others
+ alns = seq.AlignmentList()
+ i = g[0]
+ for j in g[1:]:
+ if self.resnum_alignments:
+ aln = self.ResNumAlign(seqs[i], seqs[j],
+ self.target, self.target)
+ else:
+ aln = self.NWAlign(seqs[i], seqs[j], chem_type)
+ alns.append(aln)
+ # and merge
+ aln_list.append(seq.alg.MergePairwiseAlignments(alns, seqs[i]))
+
+ return aln_list
+
+ def _MapSequence(self, ref_seqs, ref_types, s, s_type, s_ent,
+ seq_id_thr=0.0, min_aln_length=0):
+ """Tries top map *s* onto any of the sequences in *ref_seqs*
+
+ Computes alignments of *s* to each of the reference sequences of equal type
+ and sorts them by seqid*fraction_covered (seqid: sequence identity of
+ aligned columns in alignment, fraction_covered: Fraction of non-gap
+ characters in reference sequence that are covered by non-gap characters in
+ *s*). Best scoring mapping is returned. Optionally, *seq_id*/
+ *min_aln_length* thresholds can be enabled to avoid non-sensical mappings.
+ However, *min_aln_length* only has an effect if *seq_id_thr* > 0!!!
+
+ :param ref_seqs: Reference sequences
+ :type ref_seqs: :class:`ost.seq.SequenceList`
+ :param ref_types: Types of reference sequences, e.g.
+ ost.mol.ChemType.AminoAcids
+ :type ref_types: :class:`list` of :class:`ost.mol.ChemType`
+ :param s: Sequence to map
+ :type s: :class:`ost.seq.SequenceHandle`
+ :param s_type: Type of *s*, only try mapping to sequences in *ref_seqs*
+ with equal type as defined in *ref_types*
+ :param s_ent: Entity which represents *s*. Only relevant in case of
+ residue number alignments.
+ :type s_ent: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+ :param seq_id_thr: Minimum sequence identity to be considered as match
+ :type seq_id_thr: :class:`float`
+ :param min_aln_length: Minimum number of aligned columns to be considered
+ as match. Only has an effect if *seq_id_thr* > 0!
+ :type min_aln_length: :class:`int`
+ :returns: Tuple with two elements. 1) index of sequence in *ref_seqs* to
+ which *s* can be mapped 2) Pairwise sequence alignment with
+ sequence from *ref_seqs* as first sequence. Both elements are
+ None if no mapping can be found or if thresholds are not
+ fulfilled for any alignment.
+ :raises: :class:`RuntimeError` if mapping is ambiguous, i.e. *s*
+ successfully maps to more than one sequence in *ref_seqs*
+ """
+ scored_alns = list()
+ for ref_idx, ref_seq in enumerate(ref_seqs):
+ if ref_types[ref_idx] == s_type:
+ if self.seqres_set:
+ aln = self.SEQRESAlign(ref_seq, s, s_ent)
+ elif self.resnum_alignments:
+ aln = self.ResNumAlign(ref_seq, s, self.target, s_ent)
+ else:
+ aln = self.NWAlign(ref_seq, s, s_type)
+ seqid, n_tot, n_aligned = _GetAlnPropsTwo(aln)
+ if seq_id_thr > 0:
+ if seqid >= seq_id_thr and n_aligned >= min_aln_length:
+ fraction_covered = float(n_aligned)/n_tot
+ score = seqid * fraction_covered
+ scored_alns.append((score, ref_idx, aln))
+ else:
+ fraction_covered = float(n_aligned)/n_tot
+ score = seqid * fraction_covered
+ scored_alns.append((score, ref_idx, aln))
+
+ if len(scored_alns) == 0:
+ return (None, None) # no mapping possible...
+
+ scored_alns = sorted(scored_alns, key=lambda x: x[0], reverse=True)
+ return (scored_alns[0][1], scored_alns[0][2])
+
def _GetAlnPropsTwo(aln):
"""Returns basic properties of *aln* version two...
:param aln: Alignment to compute properties
:type aln: :class:`seq.AlignmentHandle`
- :returns: Tuple with 2 elements. 1) sequence identify in range [0, 100]
- considering aligned columns 2) Fraction of non-gap characters
- in first sequence that are covered by non-gap characters in
- second sequence.
+ :returns: Tuple with 3 elements. 1) sequence identity in range [0, 100]
+ considering aligned columns 2) Number of non gap characters in
+ first sequence 3) Number of aligned characters.
"""
assert(aln.GetCount() == 2)
n_tot = sum([1 for col in aln if col[0] != '-'])
n_aligned = sum([1 for col in aln if (col[0] != '-' and col[1] != '-')])
- return (seq.alg.SequenceIdentity(aln), float(n_aligned)/n_tot)
+ return (seq.alg.SequenceIdentity(aln), n_tot, n_aligned)
def _GetAlnPropsOne(aln):
@@ -1713,160 +2309,6 @@ def _GetAlnPropsOne(aln):
n_aligned = sum([1 for col in aln if (col[0] != '-' and col[1] != '-')])
return (seqid, n_aligned)
-def _GetChemGroupAlignments(pep_seqs, nuc_seqs, aligner, pep_seqid_thr=95.,
- min_pep_length=6, nuc_seqid_thr=95.,
- min_nuc_length=4):
- """Returns alignments with groups of chemically equivalent chains
-
- :param pep_seqs: List of polypeptide sequences
- :type pep_seqs: :class:`seq.SequenceList`
- :param nuc_seqs: List of polynucleotide sequences
- :type nuc_seqs: :class:`seq.SequenceList`
- :param aligner: Helper class to generate pairwise alignments
- :type aligner: :class:`_Aligner`
- :param pep_seqid_thr: Threshold used to decide when two peptide chains are
- identical. 95 percent tolerates the few mutations
- crystallographers like to do.
- :type pep_seqid_thr: :class:`float`
- :param min_pep_length: Additional threshold to avoid gappy alignments with high
- seqid. Number of aligned columns must be at least this
- number.
- :type min_pep_length: :class:`int`
- :param nuc_seqid_thr: Nucleotide equivalent of *pep_seqid_thr*
- :type nuc_seqid_thr: :class:`float`
- :param min_nuc_length: Nucleotide equivalent of *min_pep_length*
- :type min_nuc_length: :class:`int`
- :returns: Tuple with first element being an AlignmentList. Each alignment
- represents a group of chemically equivalent chains and the first
- sequence is the longest. Second element is a list of equivalent
- length specifying the types of the groups. List elements are in
- [:class:`ost.ChemType.AMINOACIDS`,
- :class:`ost.ChemType.NUCLEOTIDES`]
- """
- pep_groups = _GroupSequences(pep_seqs, pep_seqid_thr, min_pep_length, aligner,
- mol.ChemType.AMINOACIDS)
- nuc_groups = _GroupSequences(nuc_seqs, nuc_seqid_thr, min_nuc_length, aligner,
- mol.ChemType.NUCLEOTIDES)
- group_types = [mol.ChemType.AMINOACIDS] * len(pep_groups)
- group_types += [mol.ChemType.NUCLEOTIDES] * len(nuc_groups)
- groups = pep_groups
- groups.extend(nuc_groups)
- return (groups, group_types)
-
-def _GroupSequences(seqs, seqid_thr, min_length, aligner, chem_type):
- """Get list of alignments representing groups of equivalent sequences
-
- :param seqid_thr: Threshold used to decide when two chains are identical.
- :type seqid_thr: :class:`float`
- :param gap_thr: Additional threshold to avoid gappy alignments with high
- seqid. Number of aligned columns must be at least this
- number.
- :type gap_thr: :class:`int`
- :param aligner: Helper class to generate pairwise alignments
- :type aligner: :class:`_Aligner`
- :param chem_type: ChemType of seqs which is passed to *aligner*, must be in
- [:class:`ost.mol.ChemType.AMINOACIDS`,
- :class:`ost.mol.ChemType.NUCLEOTIDES`]
- :type chem_type: :class:`ost.mol.ChemType`
- :returns: A list of alignments, one alignment for each group
- with longest sequence (reference) as first sequence.
- :rtype: :class:`ost.seq.AlignmentList`
- """
- groups = list()
- for s_idx in range(len(seqs)):
- matching_group = None
- for g_idx in range(len(groups)):
- for g_s_idx in range(len(groups[g_idx])):
- aln = aligner.Align(seqs[s_idx], seqs[groups[g_idx][g_s_idx]],
- chem_type)
- sid, n_aligned = _GetAlnPropsOne(aln)
- if sid >= seqid_thr and n_aligned >= min_length:
- matching_group = g_idx
- break
- if matching_group is not None:
- break
-
- if matching_group is None:
- groups.append([s_idx])
- else:
- groups[matching_group].append(s_idx)
-
- # sort based on sequence length
- sorted_groups = list()
- for g in groups:
- if len(g) > 1:
- tmp = sorted([[len(seqs[i]), i] for i in g], reverse=True)
- sorted_groups.append([x[1] for x in tmp])
- else:
- sorted_groups.append(g)
-
- # translate from indices back to sequences and directly generate alignments
- # of the groups with the longest (first) sequence as reference
- aln_list = seq.AlignmentList()
- for g in sorted_groups:
- if len(g) == 1:
- # aln with one single sequence
- aln_list.append(seq.CreateAlignment(seqs[g[0]]))
- else:
- # obtain pairwise aln of first sequence (reference) to all others
- alns = seq.AlignmentList()
- i = g[0]
- for j in g[1:]:
- alns.append(aligner.Align(seqs[i], seqs[j], chem_type))
- # and merge
- aln_list.append(seq.alg.MergePairwiseAlignments(alns, seqs[i]))
-
- # transfer attached views
- seq_dict = {s.GetName(): s for s in seqs}
- for aln_idx in range(len(aln_list)):
- for aln_s_idx in range(aln_list[aln_idx].GetCount()):
- s_name = aln_list[aln_idx].GetSequence(aln_s_idx).GetName()
- s = seq_dict[s_name]
- aln_list[aln_idx].AttachView(aln_s_idx, s.GetAttachedView())
-
- return aln_list
-
-def _MapSequence(ref_seqs, ref_types, s, s_type, aligner):
- """Tries top map *s* onto any of the sequences in *ref_seqs*
-
- Computes alignments of *s* to each of the reference sequences of equal type
- and sorts them by seqid*fraction_covered (seqid: sequence identity of
- aligned columns in alignment, fraction_covered: Fraction of non-gap
- characters in reference sequence that are covered by non-gap characters in
- *s*). Best scoring mapping is returned.
-
- :param ref_seqs: Reference sequences
- :type ref_seqs: :class:`ost.seq.SequenceList`
- :param ref_types: Types of reference sequences, e.g.
- ost.mol.ChemType.AminoAcids
- :type ref_types: :class:`list` of :class:`ost.mol.ChemType`
- :param s: Sequence to map
- :type s: :class:`ost.seq.SequenceHandle`
- :param s_type: Type of *s*, only try mapping to sequences in *ref_seqs*
- with equal type as defined in *ref_types*
- :param aligner: Helper class to generate pairwise alignments
- :type aligner: :class:`_Aligner`
- :returns: Tuple with two elements. 1) index of sequence in *ref_seqs* to
- which *s* can be mapped 2) Pairwise sequence alignment with
- sequence from *ref_seqs* as first sequence. Both elements are
- None if no mapping can be found.
- :raises: :class:`RuntimeError` if mapping is ambiguous, i.e. *s*
- successfully maps to more than one sequence in *ref_seqs*
- """
- scored_alns = list()
- for ref_idx, ref_seq in enumerate(ref_seqs):
- if ref_types[ref_idx] == s_type:
- aln = aligner.Align(ref_seq, s, s_type)
- seqid, fraction_covered = _GetAlnPropsTwo(aln)
- score = seqid * fraction_covered
- scored_alns.append((score, ref_idx, aln))
-
- if len(scored_alns) == 0:
- return (None, None) # no mapping possible...
-
- scored_alns = sorted(scored_alns, key=lambda x: x[0], reverse=True)
- return (scored_alns[0][1], scored_alns[0][2])
-
def _GetRefMdlAlns(ref_chem_groups, ref_chem_group_msas, mdl_chem_groups,
mdl_chem_group_alns, pairs=None):
""" Get all possible ref/mdl chain alignments given chem group mapping
@@ -1912,13 +2354,21 @@ def _GetRefMdlAlns(ref_chem_groups, ref_chem_group_msas, mdl_chem_groups,
# obtain alignments of mdl and ref chains towards chem
# group ref sequence and merge them
aln_list = seq.AlignmentList()
+
# do ref aln
+ ############
+ # reference sequence
s1 = ref_aln.GetSequence(0)
- s2 = ref_aln.GetSequence(ref_chains.index(ref_ch))
+ # ATOMSEQ of ref_ch
+ s2 = ref_aln.GetSequence(1+ref_chains.index(ref_ch))
aln_list.append(seq.CreateAlignment(s1, s2))
+
# do mdl aln
+ ############
aln_list.append(mdl_alns[mdl_ch])
+
# merge
+ #######
ref_seq = seq.CreateSequence(s1.GetName(),
s1.GetGaplessString())
merged_aln = seq.alg.MergePairwiseAlignments(aln_list,
@@ -1950,10 +2400,11 @@ def _GetRefMdlAlns(ref_chem_groups, ref_chem_group_msas, mdl_chem_groups,
def _CheckOneToOneMapping(ref_chains, mdl_chains):
""" Checks whether we already have a perfect one to one mapping
- That means each list in *ref_chains* has exactly one element and each
- list in *mdl_chains* has either one element (it's mapped) or is empty
- (ref chain has no mapped mdl chain). Returns None if no such mapping
- can be found.
+ That means each list in *ref_chains* has either exactly one element
+ and the respective list in *mdl_chains* has also one element or
+ it has several elements and the respective list in *mdl_chains* is
+ empty (ref chain(s) has no mapped mdl chain). Returns None if no such
+ mapping can be found.
:param ref_chains: corresponds to :attr:`ChainMapper.chem_groups`
:type ref_chains: :class:`list` of :class:`list` of :class:`str`
@@ -1968,8 +2419,8 @@ def _CheckOneToOneMapping(ref_chains, mdl_chains):
for ref, mdl in zip(ref_chains, mdl_chains):
if len(ref) == 1 and len(mdl) == 1:
one_to_one.append(mdl)
- elif len(ref) == 1 and len(mdl) == 0:
- one_to_one.append([None])
+ elif len(ref) >= 1 and len(mdl) == 0:
+ one_to_one.append(len(ref)*[None])
else:
only_one_to_one = False
break
@@ -2177,47 +2628,6 @@ def _GetSeeds(ref_chem_groups, mdl_chem_groups, mapped_ref_chains = set(),
seeds.append((ref_ch, mdl_ch))
return seeds
-
-def _lDDTGreedyFast(the_greed):
-
- something_happened = True
- mapping = dict()
-
- while something_happened:
- something_happened = False
- seeds = _GetSeeds(the_greed.ref_chem_groups,
- the_greed.mdl_chem_groups,
- mapped_ref_chains = set(mapping.keys()),
- mapped_mdl_chains = set(mapping.values()))
- # search for best scoring starting point
- n_best = 0
- best_seed = None
- for seed in seeds:
- n = the_greed._NSCConserved(seed[0], seed[1]).sum()
- if n > n_best:
- n_best = n
- best_seed = seed
- if n_best == 0:
- break # no proper seed found anymore...
- # add seed to mapping and start the greed
- mapping[best_seed[0]] = best_seed[1]
- mapping = the_greed.ExtendMapping(mapping)
- something_happened = True
-
- # translate mapping format and return
- final_mapping = list()
- for ref_chains in the_greed.ref_chem_groups:
- mapped_mdl_chains = list()
- for ref_ch in ref_chains:
- if ref_ch in mapping:
- mapped_mdl_chains.append(mapping[ref_ch])
- else:
- mapped_mdl_chains.append(None)
- final_mapping.append(mapped_mdl_chains)
-
- return final_mapping
-
-
def _lDDTGreedyFull(the_greed):
""" Uses each reference chain as starting point for expansion
"""
@@ -2604,46 +3014,6 @@ def _QSScoreNaive(trg, mdl, chem_groups, chem_mapping, ref_mdl_alns, contact_d,
best_score = score_result.QS_global
return (best_mapping, best_score)
-
-def _QSScoreGreedyFast(the_greed):
-
- something_happened = True
- mapping = dict()
- while something_happened:
- something_happened = False
- # search for best scoring starting point, we're using lDDT here
- n_best = 0
- best_seed = None
- seeds = _GetSeeds(the_greed.ref_chem_groups,
- the_greed.mdl_chem_groups,
- mapped_ref_chains = set(mapping.keys()),
- mapped_mdl_chains = set(mapping.values()))
- for seed in seeds:
- n = the_greed.SCCounts(seed[0], seed[1])
- if n > n_best:
- n_best = n
- best_seed = seed
- if n_best == 0:
- break # no proper seed found anymore...
- # add seed to mapping and start the greed
- mapping[best_seed[0]] = best_seed[1]
- mapping = the_greed.ExtendMapping(mapping)
- something_happened = True
-
- # translate mapping format and return
- final_mapping = list()
- for ref_chains in the_greed.ref_chem_groups:
- mapped_mdl_chains = list()
- for ref_ch in ref_chains:
- if ref_ch in mapping:
- mapped_mdl_chains.append(mapping[ref_ch])
- else:
- mapped_mdl_chains.append(None)
- final_mapping.append(mapped_mdl_chains)
-
- return final_mapping
-
-
def _QSScoreGreedyFull(the_greed):
""" Uses each reference chain as starting point for expansion
"""
@@ -2838,6 +3208,90 @@ def _SingleRigidRMSD(initial_transforms, initial_mappings, chem_groups,
return best_mapping
+
+def _SingleRigidCentroid(initial_transforms, initial_mappings, chem_groups,
+ chem_mapping, trg_group_pos, mdl_group_pos):
+ """
+ Takes initial transforms and sequentially adds chain pairs with lowest
+ centroid distance.
+ The mapping from the transform that leads to lowest overall RMSD of
+ the centroids is returned.
+ """
+ best_mapping = dict()
+ best_rmsd = float("inf")
+
+ trg_group_centroids = list()
+ mdl_group_centroids = list()
+
+ for trg_pos, mdl_pos, in zip(trg_group_pos, mdl_group_pos):
+ trg_group_centroids.append(geom.Vec3List([p.center for p in trg_pos]))
+ mdl_group_centroids.append(geom.Vec3List([p.center for p in mdl_pos]))
+
+ for transform in initial_transforms:
+ mapping = dict()
+ mapped_mdl_chains = set()
+ mapped_trg_centroids = list()
+ mapped_mdl_centroids = list()
+ for trg_chains, mdl_chains, trg_centroids, mdl_centroids, in zip(chem_groups,
+ chem_mapping,
+ trg_group_centroids,
+ mdl_group_centroids):
+ if len(trg_centroids) == 0 or len(mdl_centroids) == 0:
+ continue # cannot compute valid rmsd
+ distances = list()
+ t_mdl_centroids = geom.Vec3List(mdl_centroids)
+ t_mdl_centroids.ApplyTransform(transform)
+
+ for trg_idx in range(len(trg_chains)):
+ for mdl_idx in range(len(mdl_chains)):
+ distances.append((geom.Length2(trg_centroids[trg_idx]-t_mdl_centroids[mdl_idx]),
+ (trg_chains[trg_idx], mdl_chains[mdl_idx]),
+ (trg_centroids[trg_idx], t_mdl_centroids[mdl_idx])))
+
+ distances.sort()
+ for item in distances:
+ p = item[1]
+ if p[0] not in mapping and p[1] not in mapped_mdl_chains:
+ mapping[p[0]] = p[1]
+ mapped_mdl_chains.add(p[1])
+ mapped_trg_centroids.append(item[2][0])
+ mapped_mdl_centroids.append(item[2][1])
+
+
+ if len(mapping) == 0:
+ raise RuntimeError("Empty mapping in _SingleRigidCentroid")
+ elif len(mapping) == 1:
+ # by definition zero
+ rmsd = 0.0
+ elif len(mapping) == 2:
+ # no superposition possible with two positions
+ # derive rmsd from the distance difference between
+ # the centroid pairs in reference and model
+ ref_d = geom.Distance(mapped_trg_centroids[0],
+ mapped_trg_centroids[1])
+ mdl_d = geom.Distance(mapped_mdl_centroids[0],
+ mapped_mdl_centroids[1])
+ # compute RMSD when placing pair of coordinates with smaller
+ # distance in the middle of pair of cooridnates with larger
+ # distance
+ dd = abs(ref_d-mdl_d) # distance difference
+ # rmsd = sqrt(1/2 * ((dd/2)**2 + (dd/2)**2))
+ # => rmsd = dd/2
+ rmsd = dd/2
+ else:
+ # go for classic Kabsch superposition
+ mapped_trg_centroids = geom.Vec3List(mapped_trg_centroids)
+ mapped_mdl_centroids = geom.Vec3List(mapped_mdl_centroids)
+ rmsd = _GetSuperposition(mapped_trg_centroids,
+ mapped_mdl_centroids, False).rmsd
+
+ if rmsd < best_rmsd:
+ best_rmsd = rmsd
+ best_mapping = mapping
+
+ return best_mapping
+
+
def _IterativeRigidRMSD(initial_transforms, initial_mappings, chem_groups,
chem_mapping, trg_group_pos, mdl_group_pos):
""" Takes initial transforms and sequentially adds chain pairs with
@@ -2936,7 +3390,7 @@ def _NaiveRMSD(chem_groups, chem_mapping, trg_group_pos, mdl_group_pos,
for m_pos, m in zip(mdl_pos, mdl_chains):
mdl_pos_dict[m] = m_pos
- best_mapping = dict()
+ best_mapping = [[None]*len(x) for x in chem_groups]
best_rmsd = float("inf")
for mapping in _ChainMappings(chem_groups, chem_mapping, n_max_naive):
@@ -2947,10 +3401,11 @@ def _NaiveRMSD(chem_groups, chem_mapping, trg_group_pos, mdl_group_pos,
if trg_ch is not None and mdl_ch is not None:
trg_pos.extend(trg_pos_dict[trg_ch])
mdl_pos.extend(mdl_pos_dict[mdl_ch])
- superpose_res = mol.alg.SuperposeSVD(mdl_pos, trg_pos)
- if superpose_res.rmsd < best_rmsd:
- best_rmsd = superpose_res.rmsd
- best_mapping = mapping
+ if len(mdl_pos) >= 3:
+ superpose_res = mol.alg.SuperposeSVD(mdl_pos, trg_pos)
+ if superpose_res.rmsd < best_rmsd:
+ best_rmsd = superpose_res.rmsd
+ best_mapping = mapping
# this is stupid...
tmp = dict()
@@ -2965,11 +3420,6 @@ def _GetRefPos(trg, mdl, trg_msas, mdl_alns, max_pos = None):
""" Extracts reference positions which are present in trg and mdl
"""
- # select only backbone atoms, makes processing simpler later on
- # (just select res.atoms[0].GetPos() as ref pos)
- bb_trg = trg.Select("aname=\"CA\",\"C3'\"")
- bb_mdl = mdl.Select("aname=\"CA\",\"C3'\"")
-
# mdl_alns are pairwise, let's construct MSAs
mdl_msas = list()
for aln_list in mdl_alns:
@@ -2980,6 +3430,11 @@ def _GetRefPos(trg, mdl, trg_msas, mdl_alns, max_pos = None):
else:
mdl_msas.append(seq.CreateAlignment())
+ # fetch positions of all backbone atoms
+ bb_trg = _GetBBPos(trg)
+ bb_mdl = _GetBBPos(mdl)
+
+ # there are the actual return values
trg_pos = list()
mdl_pos = list()
@@ -3015,7 +3470,9 @@ def _GetRefPos(trg, mdl, trg_msas, mdl_alns, max_pos = None):
# extract positions
trg_pos.append(list())
mdl_pos.append(list())
- for s_idx in range(trg_msa.GetCount()):
+ # first seq in trg_msa is ref sequence and does not refer to any
+ # ATOMSEQ
+ for s_idx in range(1, trg_msa.GetCount()):
trg_pos[-1].append(_ExtractMSAPos(trg_msa, s_idx, trg_indices,
bb_trg))
# first seq in mdl_msa is ref sequence in trg and does not belong to mdl
@@ -3025,6 +3482,23 @@ def _GetRefPos(trg, mdl, trg_msas, mdl_alns, max_pos = None):
return (trg_pos, mdl_pos)
+def _GetBBPos(ent):
+ """ Helper for _GetRefPos
+
+ Returns a dict with key: chain name and value: a geom.Vec3List of backbone
+ atom positions. Assumes that either CA or C3' is always there.
+ """
+ bb = dict()
+ for ch in ent.chains:
+ l = geom.Vec3List()
+ for r in ch.residues:
+ a = r.FindAtom("CA")
+ if not a.IsValid():
+ a = r.FindAtom("C3'")
+ l.append(a.GetPos())
+ bb[ch.name] = l
+ return bb
+
def _GetFullyCoveredIndices(msa):
""" Helper for _GetRefPos
@@ -3061,7 +3535,7 @@ def _RefIndicesToColumnIndices(msa, indices):
ref_idx += 1
return [mapping[i] for i in indices]
-def _ExtractMSAPos(msa, s_idx, indices, view):
+def _ExtractMSAPos(msa, s_idx, indices, bb):
""" Helper for _GetRefPos
Returns a geom.Vec3List containing positions refering to given msa sequence.
@@ -3070,13 +3544,14 @@ def _ExtractMSAPos(msa, s_idx, indices, view):
Indices refers to column indices in msa!
"""
s = msa.GetSequence(s_idx)
- s_v = _CSel(view, [s.GetName()])
+ ch_bb = bb[s.GetName()]
# sanity check
- assert(len(s.GetGaplessString()) == len(s_v.residues))
+ assert(len(s.GetGaplessString()) == len(ch_bb))
residue_idx = [s.GetResidueIndex(i) for i in indices]
- return geom.Vec3List([s_v.residues[i].atoms[0].pos for i in residue_idx])
+ return geom.Vec3List([ch_bb[i] for i in residue_idx])
+
def _NChemGroupMappings(ref_chains, mdl_chains):
""" Number of mappings within one chem group
diff --git a/modules/mol/alg/pymod/contact_score.py b/modules/mol/alg/pymod/contact_score.py
index 845f620e0da0032deccc5184ee8a3bac482f12c4..0af2d467ac17093a908aa6f60ee564e28178fda1 100644
--- a/modules/mol/alg/pymod/contact_score.py
+++ b/modules/mol/alg/pymod/contact_score.py
@@ -384,7 +384,7 @@ class ContactScorerResultIPS:
:type: :class:`int`
"""
- return self._n_trg_contacts
+ return self._n_trg_int_res
@property
def n_mdl_int_res(self):
@@ -738,19 +738,29 @@ class ContactScorer:
trg_int_r = (trg_ch2, trg_ch1)
mdl_int_r = (mdl_ch2, mdl_ch1)
+ trg_contacts = None
if trg_int in self.cent1.contacts:
- n_trg = len(self.cent1.contacts[trg_int])
+ trg_contacts = self.cent1.contacts[trg_int]
elif trg_int_r in self.cent1.contacts:
- n_trg = len(self.cent1.contacts[trg_int_r])
- else:
+ trg_contacts = self.cent1.contacts[trg_int_r]
+
+ if trg_contacts is None:
n_trg = 0
+ else:
+ n_trg = len(set([x[0] for x in trg_contacts]))
+ n_trg += len(set([x[1] for x in trg_contacts]))
+ mdl_contacts = None
if mdl_int in self.cent2.contacts:
- n_mdl = len(self.cent2.contacts[mdl_int])
+ mdl_contacts = self.cent2.contacts[mdl_int]
elif mdl_int_r in self.cent2.contacts:
- n_mdl = len(self.cent2.contacts[mdl_int_r])
- else:
+ mdl_contacts = self.cent2.contacts[mdl_int_r]
+
+ if mdl_contacts is None:
n_mdl = 0
+ else:
+ n_mdl = len(set([x[0] for x in mdl_contacts]))
+ n_mdl += len(set([x[1] for x in mdl_contacts]))
_, _, n_union, n_intersection = self._MappedInterfaceScores(trg_int, mdl_int)
return ContactScorerResultIPS(n_trg, n_mdl, n_union, n_intersection)
diff --git a/modules/mol/alg/pymod/export_biounit.cc b/modules/mol/alg/pymod/export_biounit.cc
index 1b1e6b354b66d8f0b3e0673086bb1d94fe8a3f52..00466159df74d30792bfed9ff79a5239ddfe8b0a 100644
--- a/modules/mol/alg/pymod/export_biounit.cc
+++ b/modules/mol/alg/pymod/export_biounit.cc
@@ -70,6 +70,23 @@ namespace{
return ost::mol::alg::CreateBU(asu, bu);
}
+ list wrap_get_bu_chains(const ost::mol::alg::BUInfo& info) {
+ list return_list;
+ const std::vector<std::vector<std::vector<String> > >& bu_chains =
+ info.GetBUChains();
+ for(auto chain_intvl: bu_chains) {
+ list chain_intvl_list;
+ for(auto transform: chain_intvl) {
+ list transform_list;
+ for(auto ch: transform) {
+ transform_list.append(ch);
+ }
+ chain_intvl_list.append(transform_list);
+ }
+ return_list.append(chain_intvl_list);
+ }
+ return return_list;
+ }
} // anon ns
void export_biounit() {
@@ -79,6 +96,7 @@ void export_biounit() {
.def("ToBytes", &wrap_to_bytes)
.def("GetAUChains", &wrap_get_au_chains)
.def("GetTransformations", &wrap_get_transformations)
+ .def("GetBUChains", &wrap_get_bu_chains)
;
def("CreateBU", &wrap_CreateBU_one);
diff --git a/modules/mol/alg/pymod/export_molck.cc b/modules/mol/alg/pymod/export_molck.cc
index aa50a674f6775536e05ce38796f4a0458c1826a5..0823c2e14e7b83af554c182e8154920810d59a22 100644
--- a/modules/mol/alg/pymod/export_molck.cc
+++ b/modules/mol/alg/pymod/export_molck.cc
@@ -33,7 +33,7 @@ object MolckSettingsInitWrapper(tuple args, dict kwargs){
object self = args[0];
args = tuple(args.slice(1,_));
- bool rm_unk_atoms = false;
+ bool rm_unk_atoms = true;
if(kwargs.contains("rm_unk_atoms")){
rm_unk_atoms = extract<bool>(kwargs["rm_unk_atoms"]);
kwargs["rm_unk_atoms"].del();
@@ -125,7 +125,7 @@ void export_Molck()
def("RemoveAtoms", &RemoveAtoms, (arg("ent"),
arg("lib"),
- arg("rm_unk_atoms")=false,
+ arg("rm_unk_atoms")=true,
arg("rm_non_std")=false,
arg("rm_hyd_atoms")=true,
arg("rm_oxt_atoms")=false,
diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py
index ae7fdbc2970a7c8f377bc979f0a14a1e76935899..e59ca07e183e0c7d8b800ffe1fcf60c6528a99b9 100644
--- a/modules/mol/alg/pymod/lddt.py
+++ b/modules/mol/alg/pymod/lddt.py
@@ -16,10 +16,30 @@ except:
x2 = x2.reshape(-1, 1)
return np.sqrt(x2 - 2*xy + y2) # (m, n)
+def blockwise_cdist(A, B, block_size=1000):
+ """ Memory efficient cdist implementation that performs blockwise operations
+
+ scipy cdist uses 64 bit floats (double) which can scratch at the upper
+ memory end for most machines when number of positions become larger.
+ E.g. ~4000 residues might for example have 35000 atom positions. That's
+ Almost 10GB to hold all pairwise distances in 64bit floats. This function
+ calls cdist blockwise and stores the results in a 32bit float matrix.
+
+ This function is adapted from chatgpt output
+ """
+ A = A.astype(np.float32)
+ B = B.astype(np.float32)
+ M, N = A.shape[0], B.shape[0]
+ D = np.empty((M, N), dtype=np.float32) # Output in float32 to save memory
+ for i in range(0, M, block_size):
+ A_block = A[i:i+block_size]
+ D[i:i+block_size, :] = cdist(A_block, B).astype(np.float32)
+ return D
+
class CustomCompound:
""" Defines atoms for custom compounds
- lDDT requires the reference atoms of a compound which are typically
+ LDDT requires the reference atoms of a compound which are typically
extracted from a :class:`ost.conop.CompoundLib`. This lightweight
container allows to handle arbitrary compounds which are not
necessarily in the compound library.
@@ -48,7 +68,7 @@ class CustomCompound:
class SymmetrySettings:
"""Container for symmetric compounds
- lDDT considers symmetries and selects the one resulting in the highest
+ LDDT considers symmetries and selects the one resulting in the highest
possible score.
A symmetry is defined as a renaming operation on one or more atoms that
@@ -122,9 +142,9 @@ def GetDefaultSymmetrySettings():
class lDDTScorer:
- """lDDT scorer object for a specific target
+ """LDDT scorer object for a specific target
- Sets up everything to score models of that target. lDDT (local distance
+ Sets up everything to score models of that target. LDDT (local distance
difference test) is defined as fraction of pairwise distances which exhibit
a difference < threshold when considering target and model. In case of
multiple thresholds, the average is returned. See
@@ -287,7 +307,7 @@ class lDDTScorer:
self.symmetry_settings, seqres_mapping, self.bb_only)
# distance related members are lazily computed as they're affected
- # by different flavours of lDDT (e.g. lDDT including inter-chain
+ # by different flavours of LDDT (e.g. LDDT including inter-chain
# contacts or not etc.)
# stores for each atom the other atoms within inclusion_radius
@@ -440,14 +460,14 @@ class lDDTScorer:
residue_mapping=None, return_dist_test=False,
check_resnames=True, add_mdl_contacts=False,
interaction_data=None, set_atom_props=False):
- """Computes lDDT of *model* - globally and per-residue
+ """Computes LDDT of *model* - globally and per-residue
:param model: Model to be scored - models are preferably scored upon
performing stereo-chemistry checks in order to punish for
non-sensical irregularities. This must be done separately
as a pre-processing step. Target contacts that are not
covered by *model* are considered not conserved, thus
- decreasing lDDT score. This also includes missing model
+ decreasing LDDT score. This also includes missing model
chains or model chains for which no mapping is provided in
*chain_mapping*.
:type model: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
@@ -535,11 +555,11 @@ class lDDTScorer:
level if *local_lddt_prop*/*local_contact_prop*
are set as well.
In other words: this is the only way you can
- get per-atom lDDT values.
+ get per-atom LDDT values.
:type set_atom_props: :class:`bool`
- :returns: global and per-residue lDDT scores as a tuple -
- first element is global lDDT score (None if *target* has no
+ :returns: global and per-residue LDDT scores as a tuple -
+ first element is global LDDT score (None if *target* has no
contacts) and second element a list of per-residue scores with
length len(*model*.residues). None is assigned to residues that
are not covered by target. If a residue is covered but has no
@@ -571,14 +591,13 @@ class lDDTScorer:
res_indices, ref_res_indices, symmetries = \
self._ProcessModel(model, chain_mapping,
residue_mapping = residue_mapping,
- thresholds = thresholds,
+ nirvana_dist = self.inclusion_radius + max(thresholds),
check_resnames = check_resnames)
if no_interchain and no_intrachain:
raise RuntimeError("no_interchain and no_intrachain flags are "
"mutually exclusive")
-
sym_ref_indices = None
sym_ref_distances = None
ref_indices = None
@@ -690,7 +709,7 @@ class lDDTScorer:
summed_per_atom_conserved = per_atom_conserved.sum(axis=1)
if local_lddt_prop:
- # the only place where actually need to compute per-atom lDDT
+ # the only place where actually need to compute per-atom LDDT
# scores
for a_idx in range(len(atom_list)):
if per_atom_exp[a_idx] != 0:
@@ -715,6 +734,187 @@ class lDDTScorer:
else:
return lDDT, per_res_lDDT
+ def DRMSD(self, model, dist_cap = 5,
+ chain_mapping=None, no_interchain=False,
+ no_intrachain=False, residue_mapping=None,
+ check_resnames=True, add_mdl_contacts=False,
+ interaction_data=None):
+ """ DRMSD of *model* - globally and per-residue
+
+ Very similar to LDDT as we operate on distance differences for all
+ interatomic distances within the same inclusion radius as in LDDT.
+ DRMSD is the distance rmsd, i.e. the RMSD of distance differences.
+ Distance differences are capped at *dist_cap* which is also the default
+ value for missing distances.
+
+ :param model: Model to be scored - models are preferably scored upon
+ performing stereo-chemistry checks in order to punish for
+ non-sensical irregularities. This must be done separately
+ as a pre-processing step. Target contacts that are not
+ covered by *model* are considered not conserved, thus
+ increasing DRMSD score. This also includes missing model
+ chains or model chains for which no mapping is provided in
+ *chain_mapping*.
+ :type model: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+ :param dist_cap: Cap for distance differences.
+ :type dist_cap: :class:`float`
+ :param chain_mapping: Mapping of model chains (key) onto target chains
+ (value). This is required if target or model have
+ more than one chain.
+ :type chain_mapping: :class:`dict` with :class:`str` as keys/values
+ :param no_interchain: Whether to exclude interchain contacts
+ :type no_interchain: :class:`bool`
+ :param no_intrachain: Whether to exclude intrachain contacts (i.e. only
+ consider interface related contacts)
+ :type no_intrachain: :class:`bool`
+ :param residue_mapping: By default, residue mapping is based on residue
+ numbers. That means, a model chain and the
+ respective target chain map to the same
+ underlying reference sequence (SEQRES).
+ Alternatively, you can specify one or
+ several alignment(s) between model and target
+ chains by providing a dictionary. key: Name
+ of chain in model (respective target chain is
+ extracted from *chain_mapping*),
+ value: Alignment with first sequence
+ corresponding to target chain and second
+ sequence to model chain. There is NO reference
+ sequence involved, so the two sequences MUST
+ exactly match the actual residues observed in
+ the respective target/model chains (ATOMSEQ).
+ :type residue_mapping: :class:`dict` with key: :class:`str`,
+ value: :class:`ost.seq.AlignmentHandle`
+ :param check_resnames: On by default. Enforces residue name matches
+ between mapped model and target residues.
+ :type check_resnames: :class:`bool`
+ :param add_mdl_contacts: Adds model contacts - Only using contacts that
+ are within a certain distance threshold in the
+ target does not penalize for added model
+ contacts. If set to True, this flag will also
+ consider target contacts that are within the
+ specified distance threshold in the model but
+ not necessarily in the target. No contact will
+ be added if the respective atom pair is not
+ resolved in the target.
+ :type add_mdl_contacts: :class:`bool`
+ :param interaction_data: Pro param - don't use
+ :type interaction_data: :class:`tuple`
+
+ :returns: global and per-residue DRMSD scores as a tuple -
+ first element is global DRMSD score (None if *target* has no
+ contacts) and second element a list of per-residue scores with
+ length len(*model*.residues). None is assigned to residues that
+ are not covered by target. If a residue is covered but has no
+ contacts in *target*, None is assigned.
+ """
+ if chain_mapping is None:
+ if len(self.chain_names) > 1 or len(model.chains) > 1:
+ raise NotImplementedError("Must provide chain mapping if "
+ "target or model have > 1 chains.")
+ chain_mapping = {model.chains[0].GetName(): self.chain_names[0]}
+ else:
+ # check whether chains specified in mapping exist
+ for model_chain, target_chain in chain_mapping.items():
+ if target_chain not in self.chain_names:
+ raise RuntimeError(f"Target chain specified in "
+ f"chain_mapping ({target_chain}) does "
+ f"not exist. Target has chains: "
+ f"{self.chain_names}")
+ ch = model.FindChain(model_chain)
+ if not ch.IsValid():
+ raise RuntimeError(f"Model chain specified in "
+ f"chain_mapping ({model_chain}) does "
+ f"not exist. Model has chains: "
+ f"{[c.GetName() for c in model.chains]}")
+
+ # data objects defining model data - see _ProcessModel for rough
+ # description
+ pos, res_ref_atom_indices, res_atom_indices, res_atom_hashes, \
+ res_indices, ref_res_indices, symmetries = \
+ self._ProcessModel(model, chain_mapping,
+ residue_mapping = residue_mapping,
+ nirvana_dist = self.inclusion_radius + dist_cap,
+ check_resnames = check_resnames)
+
+ if no_interchain and no_intrachain:
+ raise RuntimeError("no_interchain and no_intrachain flags are "
+ "mutually exclusive")
+
+ sym_ref_indices = None
+ sym_ref_distances = None
+ ref_indices = None
+ ref_distances = None
+
+ if interaction_data is None:
+ if no_interchain:
+ sym_ref_indices = self.sym_ref_indices_sc
+ sym_ref_distances = self.sym_ref_distances_sc
+ ref_indices = self.ref_indices_sc
+ ref_distances = self.ref_distances_sc
+ elif no_intrachain:
+ sym_ref_indices = self.sym_ref_indices_ic
+ sym_ref_distances = self.sym_ref_distances_ic
+ ref_indices = self.ref_indices_ic
+ ref_distances = self.ref_distances_ic
+ else:
+ sym_ref_indices = self.sym_ref_indices
+ sym_ref_distances = self.sym_ref_distances
+ ref_indices = self.ref_indices
+ ref_distances = self.ref_distances
+
+ if add_mdl_contacts:
+ ref_indices, ref_distances = \
+ self._AddMdlContacts(model, res_atom_indices, res_atom_hashes,
+ ref_indices, ref_distances,
+ no_interchain, no_intrachain)
+ # recompute symmetry related indices/distances
+ sym_ref_indices, sym_ref_distances = \
+ lDDTScorer._NonSymDistances(self.n_atoms, self.symmetric_atoms,
+ ref_indices, ref_distances)
+ else:
+ sym_ref_indices, sym_ref_distances, ref_indices, ref_distances = \
+ interaction_data
+
+ self._ResolveSymmetriesSSD(pos, dist_cap, symmetries, sym_ref_indices,
+ sym_ref_distances)
+
+ atom_indices = list(itertools.chain.from_iterable(res_atom_indices))
+
+ per_atom_exp = np.asarray([self._GetNExp(i, ref_indices)
+ for i in atom_indices], dtype=np.int32)
+ per_res_exp = np.asarray([self._GetNExp(res_ref_atom_indices[idx],
+ ref_indices) for idx in range(len(res_indices))], dtype=np.int32)
+ per_atom_ssd = self._EvalAtomsSSD(pos, atom_indices, dist_cap,
+ ref_indices, ref_distances)
+
+ # do per residue scores
+ start_idx = 0
+ per_res_drmsd = [None] * model.GetResidueCount()
+ for r_idx in range(len(res_atom_indices)):
+ end_idx = start_idx + len(res_atom_indices[r_idx])
+ n_tot = per_res_exp[r_idx]
+ if n_tot > 0:
+ ssd = np.sum(per_atom_ssd[start_idx:end_idx])
+ # add penalties from distances involving atoms that are not
+ # present in the model
+ n_missing = n_tot - np.sum(per_atom_exp[start_idx:end_idx])
+ ssd += n_missing*dist_cap*dist_cap
+ per_res_drmsd[res_indices[r_idx]] = np.sqrt(ssd/n_tot)
+ start_idx = end_idx
+
+ # do full model score
+ drmsd = None
+ n_tot = sum([len(x) for x in ref_indices])
+ if n_tot > 0:
+ ssd = np.sum(per_atom_ssd)
+ # add penalties from distances involving atoms that are not
+ # present in the model
+ n_missing = n_tot - np.sum(per_atom_exp)
+ ssd += (dist_cap*dist_cap*n_missing)
+ drmsd = np.sqrt(ssd/n_tot)
+
+ return drmsd, per_res_drmsd
+
def GetNChainContacts(self, target_chain, no_interchain=False):
"""Returns number of contacts expected for a certain chain in *target*
@@ -739,7 +939,7 @@ class lDDTScorer:
return self._GetNExp(list(range(s, e)), self.ref_indices)
def _ProcessModel(self, model, chain_mapping, residue_mapping = None,
- thresholds = [0.5, 1.0, 2.0, 4.0],
+ nirvana_dist = 100,
check_resnames = True):
""" Helper that generates data structures from model
"""
@@ -748,7 +948,7 @@ class lDDTScorer:
# set, it should be far away from any position in model.
max_pos = model.bounds.GetMax()
max_coordinate = abs(max(max_pos[0], max_pos[1], max_pos[2]))
- max_coordinate += 42 * max(thresholds)
+ max_coordinate += 42 * nirvana_dist
pos = np.ones((self.n_atoms, 3), dtype=np.float32) * max_coordinate
# for each scored residue in model a list of indices describing the
@@ -1097,7 +1297,7 @@ class lDDTScorer:
"""Compute distance related members of lDDTScorer
- Brute force all vs all distance computation kills lDDT for large
+ Brute force all vs all distance computation kills LDDT for large
complexes. Instead of building some KD tree data structure, we make use
of expected spatial proximity of atoms in the same chain. Distances are
computed as follows:
@@ -1107,8 +1307,8 @@ class lDDTScorer:
- process potentially interacting chain pairs
- concatenate distances from all processing steps
"""
- ref_indices = [np.asarray([], dtype=np.int64) for idx in range(n_atoms)]
- ref_distances = [np.asarray([], dtype=np.float64) for idx in range(n_atoms)]
+ ref_indices = [np.asarray([], dtype=np.int32) for idx in range(n_atoms)]
+ ref_distances = [np.asarray([], dtype=np.float32) for idx in range(n_atoms)]
indices = [list() for _ in range(n_atoms)]
distances = [list() for _ in range(n_atoms)]
@@ -1128,7 +1328,7 @@ class lDDTScorer:
hash_code = a.handle.GetHashCode()
if hash_code in atom_index_mapping:
p = a.GetPos()
- pos_list.append(np.asarray([p[0], p[1], p[2]]))
+ pos_list.append(np.asarray([p[0], p[1], p[2]], dtype=np.float32))
atom_indices.append(atom_index_mapping[hash_code])
n_valid_atoms += 1
mask_start.extend([r_start_idx] * n_valid_atoms)
@@ -1140,8 +1340,12 @@ class lDDTScorer:
continue
pos = np.vstack(pos_list)
- atom_indices = np.asarray(atom_indices)
- dists = cdist(pos, pos)
+ atom_indices = np.asarray(atom_indices, dtype=np.int32)
+
+ if atom_indices.shape[0] > 20000:
+ dists = blockwise_cdist(pos, pos)
+ else:
+ dists = cdist(pos, pos)
# apply masks
far_away = 2 * inclusion_radius
@@ -1157,6 +1361,8 @@ class lDDTScorer:
indices[full_at_idx].append(indices_to_append)
distances[full_at_idx].append(dists[idx, within_mask[idx,:]])
+ dists = None
+
per_chain_pos.append(pos)
per_chain_indices.append(atom_indices)
@@ -1174,7 +1380,10 @@ class lDDTScorer:
# process potentially interacting chains
for pair in chain_pairs:
- dists = cdist(per_chain_pos[pair[0]], per_chain_pos[pair[1]])
+ if per_chain_pos[pair[0]].shape[0] > 20000 or per_chain_pos[pair[1]].shape[0] > 20000:
+ dists = blockwise_cdist(per_chain_pos[pair[0]], per_chain_pos[pair[1]])
+ else:
+ dists = cdist(per_chain_pos[pair[0]], per_chain_pos[pair[1]])
within = dists <= inclusion_radius
# process pair[0]
@@ -1213,6 +1422,8 @@ class lDDTScorer:
indices[at_idx].insert(insertion_idx, indices_to_insert)
distances[at_idx].insert(insertion_idx, distances_to_insert)
+ dists = None
+
# concatenate distances from all processing steps
for at_idx in range(n_atoms):
if len(indices[at_idx]) > 0:
@@ -1227,8 +1438,8 @@ class lDDTScorer:
"""Select subset of contacts only covering intra-chain contacts
"""
# init
- ref_indices_sc = [np.asarray([], dtype=np.int64) for idx in range(n_atoms)]
- ref_distances_sc = [np.asarray([], dtype=np.float64) for idx in range(n_atoms)]
+ ref_indices_sc = [np.asarray([], dtype=np.int32) for idx in range(n_atoms)]
+ ref_distances_sc = [np.asarray([], dtype=np.float32) for idx in range(n_atoms)]
n_chains = len(chain_start_indices)
for ch_idx in range(n_chains):
@@ -1251,8 +1462,8 @@ class lDDTScorer:
"""Select subset of contacts only covering inter-chain contacts
"""
# init
- ref_indices_ic = [np.asarray([], dtype=np.int64) for idx in range(n_atoms)]
- ref_distances_ic = [np.asarray([], dtype=np.float64) for idx in range(n_atoms)]
+ ref_indices_ic = [np.asarray([], dtype=np.int32) for idx in range(n_atoms)]
+ ref_distances_ic = [np.asarray([], dtype=np.float32) for idx in range(n_atoms)]
n_chains = len(chain_start_indices)
for ch_idx in range(n_chains):
@@ -1274,8 +1485,8 @@ class lDDTScorer:
"""Transfer indices/distances of non-symmetric atoms and return
"""
- sym_ref_indices = [np.asarray([], dtype=np.int64) for idx in range(n_atoms)]
- sym_ref_distances = [np.asarray([], dtype=np.float64) for idx in range(n_atoms)]
+ sym_ref_indices = [np.asarray([], dtype=np.int32) for idx in range(n_atoms)]
+ sym_ref_distances = [np.asarray([], dtype=np.float32) for idx in range(n_atoms)]
for idx in symmetric_atoms:
indices = list()
@@ -1339,7 +1550,7 @@ class lDDTScorer:
raise NotImplementedError("Congratulations! You're the first one "
"requesting a non-default "
"sequence_separation in the new and "
- "awesome lDDT implementation. A crate of "
+ "awesome LDDT implementation. A crate of "
"beer for Gabriel and he'll implement "
"it.")
@@ -1355,7 +1566,7 @@ class lDDTScorer:
def _ResolveSymmetries(self, pos, thresholds, symmetries, sym_ref_indices,
sym_ref_distances):
- """Swaps symmetric positions in-place in order to maximize lDDT scores
+ """Swaps symmetric positions in-place in order to maximize LDDT scores
towards non-symmetric atoms.
"""
for sym in symmetries:
@@ -1395,6 +1606,76 @@ class lDDTScorer:
if sym_one_score >= sym_two_score:
# switch back, initial positions were better or equal
# for the equal case: we still switch back to reproduce the old
- # lDDT behaviour
+ # LDDT behaviour
+ for pair in sym:
+ pos[[pair[0], pair[1]]] = pos[[pair[1], pair[0]]]
+
+ def _EvalAtomSSD(self, pos, atom_idx, dist_cap, ref_indices, ref_distances):
+ """ Computes summed squared distances
+
+ distances are capped at dist_cap
+ """
+ a_p = pos[atom_idx, :]
+ tmp = pos.take(ref_indices[atom_idx], axis=0)
+ np.subtract(tmp, a_p[None, :], out=tmp)
+ np.square(tmp, out=tmp)
+ tmp = tmp.sum(axis=1)
+ np.sqrt(tmp, out=tmp) # distances against all relevant atoms
+ np.subtract(ref_distances[atom_idx], tmp, out=tmp) # distance difference
+ np.square(tmp, out=tmp) # squared distance difference
+ squared_dist_cap = dist_cap*dist_cap
+ tmp[tmp > squared_dist_cap] = squared_dist_cap
+ return tmp.sum()
+
+ def _EvalAtomsSSD(
+ self, pos, atom_indices, dist_cap, ref_indices, ref_distances
+ ):
+ """Calls _EvalAtomSSD for several atoms
+ """
+ return np.asarray([self._EvalAtomSSD(pos, a, dist_cap, ref_indices,
+ ref_distances) for a in atom_indices],
+ dtype=np.float32)
+
+ def _ResolveSymmetriesSSD(self, pos, dist_cap, symmetries, sym_ref_indices,
+ sym_ref_distances):
+ """Swaps symmetric positions in-place in order to maximize summed
+ squared distances towards non-symmetric atoms.
+ """
+ for sym in symmetries:
+
+ atom_indices = list()
+ for sym_tuple in sym:
+ atom_indices += [sym_tuple[0], sym_tuple[1]]
+ tot = self._GetNExp(atom_indices, sym_ref_indices)
+
+ if tot == 0:
+ continue # nothing to do
+
+ # score as is
+ sym_one_ssd = self._EvalAtomsSSD(
+ pos,
+ atom_indices,
+ dist_cap,
+ sym_ref_indices,
+ sym_ref_distances,
+ )
+
+ # switch positions and score again
+ for pair in sym:
+ pos[[pair[0], pair[1]]] = pos[[pair[1], pair[0]]]
+
+ sym_two_ssd = self._EvalAtomsSSD(
+ pos,
+ atom_indices,
+ dist_cap,
+ sym_ref_indices,
+ sym_ref_distances,
+ )
+
+ sym_one_score = np.sum(sym_one_ssd)
+ sym_two_score = np.sum(sym_two_ssd)
+
+ if sym_one_score < sym_two_score:
+ # switch back, initial positions were better
for pair in sym:
pos[[pair[0], pair[1]]] = pos[[pair[1], pair[0]]]
diff --git a/modules/mol/alg/pymod/ligand_scoring_base.py b/modules/mol/alg/pymod/ligand_scoring_base.py
index f3d95972c9be190a3e8ac106c0b910940a9790af..75642ae06ad0c97a817a6786cbdb585aaf679d48 100644
--- a/modules/mol/alg/pymod/ligand_scoring_base.py
+++ b/modules/mol/alg/pymod/ligand_scoring_base.py
@@ -3,13 +3,11 @@ import numpy as np
import networkx
import ost
-from ost import io
from ost import mol
from ost import conop
from ost import LogWarning, LogScript, LogInfo, LogVerbose, LogDebug, GetVerbosityLevel, PushVerbosityLevel, PopVerbosityLevel
from ost.mol.alg import chain_mapping
-
@contextmanager
def _SinkVerbosityLevel(n=1):
""" Context manager to temporarily reduce the verbosity level by n.
@@ -50,169 +48,6 @@ def _QualifiedResidueNotation(r):
ins_code=resnum.ins_code.strip("\u0000"),
)
-
-def CleanHydrogens(ent, clib):
- """ Ligand scoring helper - Returns copy of *ent* without hydrogens
-
- Non-standard hydrogen naming can cause trouble in residue property
- assignment which is done by the :class:`ost.conop.RuleBasedProcessor` when
- loading. In fact, residue property assignment is not done for every residue
- that has unknown atoms according to the chemical component dictionary. This
- function therefore re-processes the entity after removing hydrogens.
-
- :param ent: Entity to clean
- :type ent: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
- :param clib: Compound library to perform re-processing after hydrogen
- removal.
- :type clib: :class:`ost.conop.CompoundLib`
- :returns: Cleaned and re-processed ent
- """
- cleaned_ent = mol.CreateEntityFromView(ent.Select(
- "ele != H and ele != D"), include_exlusive_atoms=False)
- # process again to set missing residue properties due to non standard
- # hydrogens
- processor = conop.RuleBasedProcessor(clib)
- processor.Process(cleaned_ent)
- return cleaned_ent
-
-
-def MMCIFPrep(mmcif_path, biounit=None, extract_nonpoly=False,
- fault_tolerant=False):
- """ Ligand scoring helper - Prepares :class:`LigandScorer` input from mmCIF
-
- Only performs gentle cleanup of hydrogen atoms. Further cleanup is delegated
- to :class:`LigandScorer`.
-
- :param mmcif_path: Path to mmCIF file that contains polymer and optionally
- non-polymer entities
- :type mmcif_path: :class:`str`
- :param biounit: If given, construct specified biounit from mmCIF AU
- :type biounit: :class:`str`
- :param extract_nonpoly: Additionally returns a list of
- :class:`ost.mol.EntityHandle`
- objects representing all non-polymer (ligand)
- entities.
- :type extract_nonpoly: :class:`bool`
- :param fault_tolerant: Passed as parameter to :func:`ost.io.LoadMMCIF`
- :type fault_tolerant: :class:`bool`
- :returns: :class:`ost.mol.EntityHandle` which only contains polymer
- entities representing the receptor structure. If *extract_nonpoly*
- is True, a tuple is returned which additionally contains a
- :class:`list` of :class:`ost.mol.EntityHandle`, where each
- :class:`ost.mol.EntityHandle` represents a non-polymer (ligand).
- """
- clib = conop.GetDefaultLib()
- if not clib:
- ost.LogError("A compound library is required. "
- "Please refer to the OpenStructure website: "
- "https://openstructure.org/docs/conop/compoundlib/.")
- raise RuntimeError("No compound library found")
-
- mmcif_entity, mmcif_info = io.LoadMMCIF(mmcif_path, info=True,
- fault_tolerant=fault_tolerant)
- mmcif_entity = CleanHydrogens(mmcif_entity, clib)
-
- # get AU chain names representing polymer entities
- polymer_entity_ids = mmcif_info.GetEntityIdsOfType("polymer")
- polymer_chain_names = list()
- for ch in mmcif_entity.chains:
- if mmcif_info.GetMMCifEntityIdTr(ch.name) in polymer_entity_ids:
- polymer_chain_names.append(ch.name)
-
- # get AU chain names representing non-polymer entities
- non_polymer_entity_ids = mmcif_info.GetEntityIdsOfType("non-polymer")
- non_polymer_chain_names = list()
- for ch in mmcif_entity.chains:
- if mmcif_info.GetMMCifEntityIdTr(ch.name) in non_polymer_entity_ids:
- non_polymer_chain_names.append(ch.name)
-
- # construct biounit if necessary
- if biounit is not None:
- biounit_found = False
- for bu in mmcif_info.biounits:
- if bu.id == biounit:
- mmcif_entity = mol.alg.CreateBU(mmcif_entity, bu)
- biounit_found = True
- break
- if not biounit_found:
- raise RuntimeError(f"Specified biounit '{biounit}' not in "
- f"{mmcif_path}")
-
- # assign generic properties for selection later on
- non_poly_id = 0
- for ch in mmcif_entity.chains:
- cname = None
- if biounit is not None:
- # if a biounit is constructed, you get chain names like: 1.YOLO
- # we cannot simply split by '.' since '.' is an allowed character
- # in chain names. => split by first occurence
- dot_index = ch.name.find('.')
- if dot_index == -1:
- cname = ch.name
- else:
- cname = ch.name[dot_index+1:]
- else:
- cname = ch.name
-
- if cname in polymer_chain_names:
- ch.SetIntProp("poly", 1)
- if cname in non_polymer_chain_names:
- ch.SetIntProp("nonpolyid", non_poly_id)
- non_poly_id += 1
-
- poly_sel = mmcif_entity.Select("gcpoly:0=1")
- poly_ent = mol.CreateEntityFromView(poly_sel, True)
-
- if extract_nonpoly == False:
- return poly_ent
-
- non_poly_sel = mmcif_entity.Select("gcnonpoly:0=1")
- non_poly_entities = list()
- for i in range(non_poly_id):
- view = mmcif_entity.Select(f"gcnonpolyid:{non_poly_id}={i}")
- if view.GetResidueCount() != 1:
- raise RuntimeError(f"Expect non-polymer entities in "
- f"{mmcif_path} to contain exactly 1 "
- f"residue. Got {ch.GetResidueCount()} "
- f"in chain {ch.name}")
- compound = clib.FindCompound(view.residues[0].name)
- if compound is None:
- raise RuntimeError(f"Can only extract non-polymer entities if "
- f"respective residues are available in PDB "
- f"component dictionary. Can't find "
- f"\"{view.residues[0].name}\"")
-
- non_poly_entities.append(mol.CreateEntityFromView(view, True))
-
- return (poly_ent, non_poly_entities)
-
-
-def PDBPrep(pdb_path, fault_tolerant=False):
- """ Ligand scoring helper - Prepares :class:`LigandScorer` input from PDB
-
- Only performs gentle cleanup of hydrogen atoms. Further cleanup is delegated
- to :class:`LigandScorer`. There is no logic to extract ligands from PDB
- files. Ligands must be provided separately as SDF files in these cases.
-
- :param pdb_path: Path to PDB file that contains polymer entities
- :type pdb_path: :class:`str`
- :param fault_tolerant: Passed as parameter to :func:`ost.io.LoadPDB`
- :type fault_tolerant: :class:`bool`
- :returns: :class:`EntityHandle` from loaded file.
- """
- clib = conop.GetDefaultLib()
- if not clib:
- ost.LogError("A compound library is required. "
- "Please refer to the OpenStructure website: "
- "https://openstructure.org/docs/conop/compoundlib/.")
- raise RuntimeError("No compound library found")
-
- pdb_entity = io.LoadPDB(pdb_path, fault_tolerant=fault_tolerant)
- pdb_entity = CleanHydrogens(pdb_entity, clib)
-
- return pdb_entity
-
-
class LigandScorer:
""" Scorer to compute various small molecule ligand (non polymer) scores.
@@ -225,10 +60,10 @@ class LigandScorer:
* :class:`ost.mol.alg.ligand_scoring_lddtpli.LDDTPLIScorer`
that assesses the conservation of protein-ligand
- contacts (lDDT-PLI);
+ contacts (LDDT-PLI);
* :class:`ost.mol.alg.ligand_scoring_scrmsd.SCRMSDScorer`
that computes a binding-site superposed, symmetry-corrected RMSD
- (BiSyRMSD) and ligand pocket lDDT (lDDT-LP).
+ (BiSyRMSD) and ligand pocket LDDT (LDDT-LP).
All versus all scores are available through the lazily computed
:attr:`score_matrix`. However, many things can go wrong... be it even
@@ -280,14 +115,28 @@ class LigandScorer:
structures (protein, nucleic acids) must still follow the usual rules and
contain only residues from the compound library. Structures are cleaned up
according to constructor documentation. We advise to
- use the :func:`MMCIFPrep` and :func:`PDBPrep` for loading which already
+ use the :func:`ost.mol.alg.scoring_base.MMCIFPrep` and
+ :func:`ost.mol.alg.scoring_base.PDBPrep` for loading which already
clean hydrogens and, in the case of MMCIF, optionally extract ligands ready
to be used by the :class:`LigandScorer` based on "non-polymer" entity types.
In case of PDB file format, ligands must be loaded separately as SDF files.
+ Only polymers (protein and nucleic acids) of model and target are considered
+ for ligand binding sites. The
+ :class:`ost.mol.alg.chain_mapping.ChainMapper` is used to enumerate possible
+ mappings of these chains. In short: identical chains in the target are
+ grouped based on pairwise sequence identity
+ (see pep_seqid_thr/nuc_seqid_thr param). Each model chain is assigned to
+ one of these groups (see mdl_map_pep_seqid_thr/mdl_map_nuc_seqid_thr param).
+ To avoid spurious matches, only polymers of a certain length are considered
+ in this matching procedure (see min_pep_length/min_nuc_length param).
+ Shorter polymers are never mapped and do not contribute to scoring.
+
Here is an example of how to setup a scorer::
from ost.mol.alg.ligand_scoring_scrmsd import SCRMSDScorer
+ from ost.mol.alg.scoring_base import MMCIFPrep
+ from ost.mol.alg.scoring_base import PDBPrep
# Load data
# Structure model in PDB format, containing the receptor only
@@ -313,6 +162,7 @@ class LigandScorer:
print("model cleanup:", sc.model_cleanup_log)
print("target cleanup:", sc.target_cleanup_log)
+
:param model: Model structure - a deep copy is available as :attr:`model`.
The model undergoes the following cleanup steps which are
dependent on :class:`ost.conop.CompoundLib` returned by
@@ -357,12 +207,53 @@ class LigandScorer:
a target-ligand pair, it will be ignored and reported
as unassigned.
:type max_symmetries: :class:`int`
+ :param min_pep_length: Relevant parameter if short peptides are involved in
+ the polymer binding site. Minimum peptide length for
+ a chain to be considered in chain mapping.
+ The chain mapping algorithm first performs an all vs.
+ all pairwise sequence alignment to identify \"equal\"
+ chains within the target structure. We go for simple
+ sequence identity there. Short sequences can be
+ problematic as they may produce high sequence identity
+ alignments by pure chance.
+ :type min_pep_length: :class:`int`
+ :param min_nuc_length: Same for nucleotides
+ :type min_nuc_length: :class:`int`
+ :param pep_seqid_thr: Parameter that affects identification of identical
+ chains in target - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type pep_seqid_thr: :class:`float`
+ :param nuc_seqid_thr: Parameter that affects identification of identical
+ chains in target - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type nuc_seqid_thr: :class:`float`
+ :param mdl_map_pep_seqid_thr: Parameter that affects mapping of model chains
+ to target chains - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type mdl_map_pep_seqid_thr: :class:`float`
+ :param mdl_map_nuc_seqid_thr: Parameter that affects mapping of model chains
+ to target chains - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type mdl_map_nuc_seqid_thr: :class:`float`
+ :param seqres: Parameter that affects identification of identical chains in
+ target - see :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type seqres: :class:`ost.seq.SequenceList`
+ :param trg_seqres_mapping: Parameter that affects identification of identical
+ chains in target - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type trg_seqres_mapping: :class:`dict`
"""
def __init__(self, model, target, model_ligands, target_ligands,
resnum_alignments=False, substructure_match=False,
coverage_delta=0.2, max_symmetries=1e5,
- rename_ligand_chain=False):
+ rename_ligand_chain=False, min_pep_length = 6,
+ min_nuc_length = 4, pep_seqid_thr = 95.,
+ nuc_seqid_thr = 95.,
+ mdl_map_pep_seqid_thr = 0.,
+ mdl_map_nuc_seqid_thr = 0.,
+ seqres = None,
+ trg_seqres_mapping = None):
if isinstance(model, mol.EntityView):
self._model = mol.CreateEntityFromView(model, False)
@@ -435,9 +326,22 @@ class LigandScorer:
self._substructure_match = substructure_match
self._coverage_delta = coverage_delta
self._max_symmetries = max_symmetries
+ self._min_pep_length = min_pep_length
+ self._min_nuc_length = min_nuc_length
+ self._pep_seqid_thr = pep_seqid_thr
+ self._nuc_seqid_thr = nuc_seqid_thr
+ self._mdl_map_pep_seqid_thr = mdl_map_pep_seqid_thr
+ self._mdl_map_nuc_seqid_thr = mdl_map_nuc_seqid_thr
+ self._seqres = seqres
+ self._trg_seqres_mapping = trg_seqres_mapping
# lazily computed attributes
self.__chain_mapper = None
+ self.__chem_mapping = None
+ self.__chem_group_alns = None
+ self.__ref_mdl_alns = None
+ self.__mdl_chains_without_chem_mapping = None
+ self.__chain_mapping_mdl = None
# keep track of states
# simple integers instead of enums - encoding available in
@@ -552,6 +456,54 @@ class LigandScorer:
"""
return self._resnum_alignments
+ @property
+ def min_pep_length(self):
+ """ Given at :class:`LigandScorer` construction
+ """
+ return self._min_pep_length
+
+ @property
+ def min_nuc_length(self):
+ """ Given at :class:`LigandScorer` construction
+ """
+ return self._min_nuc_length
+
+ @property
+ def pep_seqid_thr(self):
+ """ Given at :class:`LigandScorer` construction
+ """
+ return self._pep_seqid_thr
+
+ @property
+ def nuc_seqid_thr(self):
+ """ Given at :class:`LigandScorer` construction
+ """
+ return self._nuc_seqid_thr
+
+ @property
+ def mdl_map_pep_seqid_thr(self):
+ """ Given at :class:`LigandScorer` construction
+ """
+ return self._mdl_map_pep_seqid_thr
+
+ @property
+ def mdl_map_nuc_seqid_thr(self):
+ """ Given at :class:`LigandScorer` construction
+ """
+ return self._mdl_map_nuc_seqid_thr
+
+ @property
+ def seqres(self):
+ """ Given at :class:`LigandScorer` construction
+ """
+ return self._seqres
+
+ @property
+ def trg_seqres_mapping(self):
+ """ Given at :class:`LigandScorer` construction
+ """
+ return self._trg_seqres_mapping
+
@property
def substructure_match(self):
""" Given at :class:`LigandScorer` construction
@@ -845,8 +797,8 @@ class LigandScorer:
* `stoichiometry`: there was a possible assignment in the model, but
the model ligand was already assigned to a different target ligand.
This indicates different stoichiometries.
- * `no_contact` (lDDT-PLI only): There were no lDDT contacts between
- the binding site and the ligand, and lDDT-PLI is undefined.
+ * `no_contact` (LDDT-PLI only): There were no LDDT contacts between
+ the binding site and the ligand, and LDDT-PLI is undefined.
* `target_binding_site` (SCRMSD only): no polymer residues were in
proximity of the target ligand.
* `model_binding_site` (SCRMSD only): the binding site was not found
@@ -929,8 +881,8 @@ class LigandScorer:
* `stoichiometry`: there was a possible assignment in the target, but
the model target was already assigned to a different model ligand.
This indicates different stoichiometries.
- * `no_contact` (lDDT-PLI only): There were no lDDT contacts between
- the binding site and the ligand, and lDDT-PLI is undefined.
+ * `no_contact` (LDDT-PLI only): There were no LDDT contacts between
+ the binding site and the ligand, and LDDT-PLI is undefined.
* `target_binding_site` (SCRMSD only): a potential assignment was found
in the target, but there were no polymer residues in proximity of the
ligand in the target.
@@ -1036,9 +988,60 @@ class LigandScorer:
self.__chain_mapper = \
chain_mapping.ChainMapper(self.target,
n_max_naive=1e9,
- resnum_alignments=self.resnum_alignments)
+ resnum_alignments=self.resnum_alignments,
+ min_pep_length=self.min_pep_length,
+ min_nuc_length=self.min_nuc_length,
+ pep_seqid_thr=self.pep_seqid_thr,
+ nuc_seqid_thr=self.nuc_seqid_thr,
+ mdl_map_pep_seqid_thr=self.mdl_map_pep_seqid_thr,
+ mdl_map_nuc_seqid_thr=self.mdl_map_nuc_seqid_thr,
+ seqres = self.seqres,
+ trg_seqres_mapping = self.trg_seqres_mapping)
return self.__chain_mapper
+ @property
+ def _chem_mapping(self):
+ if self.__chem_mapping is None:
+ self.__chem_mapping, self.__chem_group_alns, \
+ self.__mdl_chains_without_chem_mapping, self.__chain_mapping_mdl = \
+ self._chain_mapper.GetChemMapping(self.model)
+ return self.__chem_mapping
+
+ @property
+ def _chem_group_alns(self):
+ if self.__chem_group_alns is None:
+ self.__chem_mapping, self.__chem_group_alns, \
+ self.__mdl_chains_without_chem_mapping, self.__chain_mapping_mdl = \
+ self._chain_mapper.GetChemMapping(self.model)
+ return self.__chem_group_alns
+
+ @property
+ def _ref_mdl_alns(self):
+ if self.__ref_mdl_alns is None:
+ self.__ref_mdl_alns = \
+ chain_mapping._GetRefMdlAlns(self._chain_mapper.chem_groups,
+ self._chain_mapper.chem_group_alignments,
+ self._chem_mapping,
+ self._chem_group_alns)
+ return self.__ref_mdl_alns
+
+ @property
+ def _chain_mapping_mdl(self):
+ if self.__chain_mapping_mdl is None:
+ with _SinkVerbosityLevel():
+ self.__chem_mapping, self.__chem_group_alns, \
+ self.__mdl_chains_without_chem_mapping, self.__chain_mapping_mdl = \
+ self._chain_mapper.GetChemMapping(self.model)
+ return self.__chain_mapping_mdl
+
+ @property
+ def _mdl_chains_without_chem_mapping(self):
+ if self.__mdl_chains_without_chem_mapping is None:
+ self.__chem_mapping, self.__chem_group_alns, \
+ self.__mdl_chains_without_chem_mapping, self.__chain_mapping_mdl = \
+ self._chain_mapper.GetChemMapping(self.model)
+ return self.__mdl_chains_without_chem_mapping
+
def _compute_scores(self):
"""
Compute score for every possible target-model ligand pair and store the
@@ -1546,7 +1549,6 @@ class DisconnectedGraphError(Exception):
pass
# specify public interface
-__all__ = ('CleanHydrogens', 'MMCIFPrep', 'PDBPrep',
- 'LigandScorer', 'ComputeSymmetries', 'NoSymmetryError',
+__all__ = ('LigandScorer', 'ComputeSymmetries', 'NoSymmetryError',
'NoIsomorphicSymmetryError', 'TooManySymmetriesError',
'DisconnectedGraphError')
diff --git a/modules/mol/alg/pymod/ligand_scoring_lddtpli.py b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
index 7d40728ff53e0a965e6a553587ebb156df957998..ad73ed91b80cafe74f988a1c44b67770378aaedb 100644
--- a/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
+++ b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
@@ -10,9 +10,9 @@ from ost.mol.alg import chain_mapping
from ost.mol.alg import ligand_scoring_base
class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
- """ :class:`LigandScorer` implementing lDDT-PLI.
+ """ :class:`LigandScorer` implementing LDDT-PLI.
- lDDT-PLI is an lDDT score considering contacts between ligand and
+ LDDT-PLI is an LDDT score considering contacts between ligand and
receptor. Where receptor consists of protein and nucleic acid chains that
pass the criteria for :class:`chain mapping <ost.mol.alg.chain_mapping>`.
This means ignoring other ligands, waters, short polymers as well as any
@@ -23,10 +23,10 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
model chains onto their chemically equivalent target chains are enumerated.
For each of these enumerations, all possible symmetries, i.e. atom-atom
assignments of the ligand as given by :class:`LigandScorer`, are evaluated
- and an lDDT-PLI score is computed. The best possible lDDT-PLI score is
+ and an LDDT-PLI score is computed. The best possible LDDT-PLI score is
returned.
- The lDDT-PLI score is a variant of lDDT with a custom inclusion radius
+ The LDDT-PLI score is a variant of LDDT with a custom inclusion radius
(`lddt_pli_radius`), no stereochemistry checks, and which penalizes
contacts added in the model within `lddt_pli_radius` by default
(can be changed with the `add_mdl_contacts` flag) but only if the involved
@@ -44,9 +44,11 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
Populates :attr:`LigandScorer.aux_data` with following :class:`dict` keys:
* lddt_pli: The LDDT-PLI score
- * lddt_pli_n_contacts: Number of contacts considered in lDDT computation
+ * lddt_pli_n_contacts: Number of contacts considered in LDDT computation
* target_ligand: The actual target ligand for which the score was computed
* model_ligand: The actual model ligand for which the score was computed
+ * chain_mapping: :class:`dict` with a chain mapping of chains involved in
+ binding site - key: trg chain name, value: mdl chain name
* bs_ref_res: :class:`set` of residues with potentially non-zero
contribution to score. That is every residue with at least one
atom within *lddt_pli_radius* + max(*lddt_pli_thresholds*) of
@@ -78,21 +80,33 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
:param max_symmetries: Passed to parent constructor - see
:class:`LigandScorer`.
:type max_symmetries: :class:`int`
- :param lddt_pli_radius: lDDT inclusion radius for lDDT-PLI.
+ :param lddt_pli_radius: LDDT inclusion radius for LDDT-PLI.
:type lddt_pli_radius: :class:`float`
:param add_mdl_contacts: Whether to penalize added model contacts.
:type add_mdl_contacts: :class:`bool`
- :param lddt_pli_thresholds: Distance difference thresholds for lDDT.
+ :param lddt_pli_thresholds: Distance difference thresholds for LDDT.
:type lddt_pli_thresholds: :class:`list` of :class:`float`
:param lddt_pli_binding_site_radius: Pro param - dont use. Providing a value
Restores behaviour from previous
implementation that first extracted a
binding site with strict distance
- threshold and computed lDDT-PLI only on
+ threshold and computed LDDT-PLI only on
those target residues whereas the
current implementation includes every
atom within *lddt_pli_radius*.
:type lddt_pli_binding_site_radius: :class:`float`
+ :param min_pep_length: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`.
+ :type min_pep_length: :class:`int`
+ :param min_nuc_length: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type min_nuc_length: :class:`int`
+ :param pep_seqid_thr: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type pep_seqid_thr: :class:`float`
+ :param nuc_seqid_thr: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type nuc_seqid_thr: :class:`float`
+ :param mdl_map_pep_seqid_thr: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type mdl_map_pep_seqid_thr: :class:`float`
+ :param mdl_map_nuc_seqid_thr: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type mdl_map_nuc_seqid_thr: :class:`float`
"""
def __init__(self, model, target, model_ligands, target_ligands,
@@ -101,14 +115,29 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
max_symmetries=1e4, lddt_pli_radius=6.0,
add_mdl_contacts=True,
lddt_pli_thresholds = [0.5, 1.0, 2.0, 4.0],
- lddt_pli_binding_site_radius=None):
+ lddt_pli_binding_site_radius=None,
+ min_pep_length = 6,
+ min_nuc_length = 4, pep_seqid_thr = 95.,
+ nuc_seqid_thr = 95.,
+ mdl_map_pep_seqid_thr = 0.,
+ mdl_map_nuc_seqid_thr = 0.,
+ seqres=None,
+ trg_seqres_mapping=None):
super().__init__(model, target, model_ligands, target_ligands,
resnum_alignments = resnum_alignments,
rename_ligand_chain = rename_ligand_chain,
substructure_match = substructure_match,
coverage_delta = coverage_delta,
- max_symmetries = max_symmetries)
+ max_symmetries = max_symmetries,
+ min_pep_length = min_pep_length,
+ min_nuc_length = min_nuc_length,
+ pep_seqid_thr = pep_seqid_thr,
+ nuc_seqid_thr = nuc_seqid_thr,
+ mdl_map_pep_seqid_thr = mdl_map_pep_seqid_thr,
+ mdl_map_nuc_seqid_thr = mdl_map_nuc_seqid_thr,
+ seqres = seqres,
+ trg_seqres_mapping = trg_seqres_mapping)
self.lddt_pli_radius = lddt_pli_radius
self.add_mdl_contacts = add_mdl_contacts
@@ -119,15 +148,11 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
self._lddt_pli_target_data = dict()
self._lddt_pli_model_data = dict()
self.__mappable_atoms = None
- self.__chem_mapping = None
- self.__chem_group_alns = None
- self.__ref_mdl_alns = None
- self.__chain_mapping_mdl = None
# update state decoding from parent with subclass specific stuff
self.state_decoding[10] = ("no_contact",
- "There were no lDDT contacts between the "
- "binding site and the ligand, and lDDT-PLI "
+ "There were no LDDT contacts between the "
+ "binding site and the ligand, and LDDT-PLI "
"is undefined.")
self.state_decoding[20] = ("unknown",
"Unknown error occured in LDDTPLIScorer")
@@ -136,12 +161,12 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
""" Implements interface from parent
"""
if self.add_mdl_contacts:
- LogInfo("Computing lDDT-PLI with added model contacts")
+ LogInfo("Computing LDDT-PLI with added model contacts")
result = self._compute_lddt_pli_add_mdl_contacts(symmetries,
target_ligand,
model_ligand)
else:
- LogInfo("Computing lDDT-PLI without added model contacts")
+ LogInfo("Computing LDDT-PLI without added model contacts")
result = self._compute_lddt_pli_classic(symmetries,
target_ligand,
model_ligand)
@@ -330,7 +355,7 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
for trg_a_idx in ligand_atom_mappings[mdl_a_idx]:
# mask selects entries in trg_bs_indices that are not yet
- # part of classic lDDT ref_indices for atom at trg_a_idx
+ # part of classic LDDT ref_indices for atom at trg_a_idx
# => added mdl contacts
mask = np.isin(trg_bs_indices,
ref_indices[ligand_start_idx + trg_a_idx],
@@ -369,12 +394,13 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
non_mapped_cache = dict()
###############################################################
- # compute lDDT for all possible chain mappings and symmetries #
+ # compute LDDT for all possible chain mappings and symmetries #
###############################################################
best_score = -1.0
best_result = {"lddt_pli": None,
- "lddt_pli_n_contacts": 0}
+ "lddt_pli_n_contacts": 0,
+ "chain_mapping": None}
# dummy alignment for ligand chains which is needed as input later on
ligand_aln = seq.CreateAlignment()
@@ -410,7 +436,7 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
pos, _, _, _, _, _, lddt_symmetries = \
scorer._ProcessModel(mdl_bs, lddt_chain_mapping,
residue_mapping = lddt_alns,
- thresholds = self.lddt_pli_thresholds,
+ nirvana_dist = self.lddt_pli_radius + max(self.lddt_pli_thresholds),
check_resnames = False)
# estimate a penalty for unsatisfied model contacts from chains
@@ -425,6 +451,11 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
already_mapped = set()
for mdl_ch in mdl_chains:
if mdl_ch not in lddt_chain_mapping:
+
+ if mdl_ch in self._mdl_chains_without_chem_mapping:
+ # this mdl chain does not map to any trg chain
+ continue
+
# check which chain in trg is closest
chem_grp_idx = None
for i, m in enumerate(self._chem_mapping):
@@ -523,8 +554,11 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
if score is not None and score > best_score:
best_score = score
+ save_chain_mapping = dict(lddt_chain_mapping)
+ del save_chain_mapping[mdl_ligand_chain.name]
best_result = {"lddt_pli": score,
- "lddt_pli_n_contacts": N}
+ "lddt_pli_n_contacts": N,
+ "chain_mapping": save_chain_mapping}
# fill misc info to result object
best_result["target_ligand"] = target_ligand
@@ -570,6 +604,7 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
# no contacts... nothing to compute...
return {"lddt_pli": None,
"lddt_pli_n_contacts": 0,
+ "chain_mapping": None,
"target_ligand": target_ligand,
"model_ligand": model_ligand,
"bs_ref_res": trg_residues,
@@ -594,7 +629,7 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
mdl_bs, trg_bs)
###############################################################
- # compute lDDT for all possible chain mappings and symmetries #
+ # compute LDDT for all possible chain mappings and symmetries #
###############################################################
best_score = -1.0
@@ -633,7 +668,7 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
pos, _, _, _, _, _, lddt_symmetries = \
scorer._ProcessModel(mdl_bs, lddt_chain_mapping,
residue_mapping = lddt_alns,
- thresholds = self.lddt_pli_thresholds,
+ nirvana_dist = self.lddt_pli_radius + max(self.lddt_pli_thresholds),
check_resnames = False)
for (trg_sym, mdl_sym) in symmetries:
@@ -656,14 +691,17 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
if score > best_score:
best_score = score
+ save_chain_mapping = dict(lddt_chain_mapping)
+ del save_chain_mapping[mdl_ligand_chain.name]
+ best_result = {"lddt_pli": score,
+ "chain_mapping": save_chain_mapping}
# fill misc info to result object
- best_result = {"lddt_pli": best_score,
- "lddt_pli_n_contacts": n_exp,
- "target_ligand": target_ligand,
- "model_ligand": model_ligand,
- "bs_ref_res": trg_residues,
- "bs_mdl_res": mdl_residues}
+ best_result["lddt_pli_n_contacts"] = n_exp
+ best_result["target_ligand"] = target_ligand
+ best_result["model_ligand"] = model_ligand
+ best_result["bs_ref_res"] = trg_residues
+ best_result["bs_mdl_res"] = mdl_residues
return best_result
@@ -904,40 +942,5 @@ class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
return self.__mappable_atoms
- @property
- def _chem_mapping(self):
- if self.__chem_mapping is None:
- self.__chem_mapping, self.__chem_group_alns, \
- self.__chain_mapping_mdl = \
- self._chain_mapper.GetChemMapping(self.model)
- return self.__chem_mapping
-
- @property
- def _chem_group_alns(self):
- if self.__chem_group_alns is None:
- self.__chem_mapping, self.__chem_group_alns, \
- self.__chain_mapping_mdl = \
- self._chain_mapper.GetChemMapping(self.model)
- return self.__chem_group_alns
-
- @property
- def _ref_mdl_alns(self):
- if self.__ref_mdl_alns is None:
- self.__ref_mdl_alns = \
- chain_mapping._GetRefMdlAlns(self._chain_mapper.chem_groups,
- self._chain_mapper.chem_group_alignments,
- self._chem_mapping,
- self._chem_group_alns)
- return self.__ref_mdl_alns
-
- @property
- def _chain_mapping_mdl(self):
- if self.__chain_mapping_mdl is None:
- with ligand_scoring_base._SinkVerbosityLevel():
- self.__chem_mapping, self.__chem_group_alns, \
- self.__chain_mapping_mdl = \
- self._chain_mapper.GetChemMapping(self.model)
- return self.__chain_mapping_mdl
-
# specify public interface
__all__ = ('LDDTPLIScorer',)
diff --git a/modules/mol/alg/pymod/ligand_scoring_scrmsd.py b/modules/mol/alg/pymod/ligand_scoring_scrmsd.py
index 33e6aa094245f1a9b303837fafb636751edd0831..699642c8ce3b16fa3074238a87e017698f897f45 100644
--- a/modules/mol/alg/pymod/ligand_scoring_scrmsd.py
+++ b/modules/mol/alg/pymod/ligand_scoring_scrmsd.py
@@ -107,20 +107,50 @@ class SCRMSDScorer(ligand_scoring_base.LigandScorer):
ligands not being scored if the predicted ligand
pose is too far from the actual binding site.
:type full_bs_search: :class:`bool`
+ :param min_pep_length: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`.
+ :type min_pep_length: :class:`int`
+ :param min_nuc_length: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type min_nuc_length: :class:`int`
+ :param pep_seqid_thr: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type pep_seqid_thr: :class:`float`
+ :param nuc_seqid_thr: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type nuc_seqid_thr: :class:`float`
+ :param mdl_map_pep_seqid_thr: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type mdl_map_pep_seqid_thr: :class:`float`
+ :param mdl_map_nuc_seqid_thr: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type mdl_map_nuc_seqid_thr: :class:`float`
+ :param seqres: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type seqres: :class:`ost.seq.SequenceList`
+ :param trg_seqres_mapping: See :class:`ost.mol.alg.ligand_scoring_base.LigandScorer`
+ :type trg_seqres_mapping: :class:`dict`
"""
def __init__(self, model, target, model_ligands, target_ligands,
resnum_alignments=False, rename_ligand_chain=False,
substructure_match=False, coverage_delta=0.2,
max_symmetries=1e5, bs_radius=4.0, lddt_lp_radius=15.0,
model_bs_radius=25, binding_sites_topn=100000,
- full_bs_search=False):
+ full_bs_search=False, min_pep_length = 6,
+ min_nuc_length = 4, pep_seqid_thr = 95.,
+ nuc_seqid_thr = 95.,
+ mdl_map_pep_seqid_thr = 0.,
+ mdl_map_nuc_seqid_thr = 0.,
+ seqres=None,
+ trg_seqres_mapping=None):
super().__init__(model, target, model_ligands, target_ligands,
resnum_alignments = resnum_alignments,
rename_ligand_chain = rename_ligand_chain,
substructure_match = substructure_match,
coverage_delta = coverage_delta,
- max_symmetries = max_symmetries)
+ max_symmetries = max_symmetries,
+ min_pep_length = min_pep_length,
+ min_nuc_length = min_nuc_length,
+ pep_seqid_thr = pep_seqid_thr,
+ nuc_seqid_thr = nuc_seqid_thr,
+ mdl_map_pep_seqid_thr = mdl_map_pep_seqid_thr,
+ mdl_map_nuc_seqid_thr = mdl_map_nuc_seqid_thr,
+ seqres = seqres,
+ trg_seqres_mapping = trg_seqres_mapping)
self.bs_radius = bs_radius
self.lddt_lp_radius = lddt_lp_radius
@@ -139,10 +169,6 @@ class SCRMSDScorer(ligand_scoring_base.LigandScorer):
# lazily precomputed variables to speedup GetRepr chain mapping calls
# for localized GetRepr searches
- self.__chem_mapping = None
- self.__chem_group_alns = None
- self.__ref_mdl_alns = None
- self.__chain_mapping_mdl = None
self._get_repr_input = dict()
# update state decoding from parent with subclass specific stuff
@@ -304,40 +330,6 @@ class SCRMSDScorer(ligand_scoring_base.LigandScorer):
return self._binding_sites[target_ligand.handle.hash_code]
- @property
- def _chem_mapping(self):
- if self.__chem_mapping is None:
- self.__chem_mapping, self.__chem_group_alns, \
- self.__chain_mapping_mdl = \
- self._chain_mapper.GetChemMapping(self.model)
- return self.__chem_mapping
-
- @property
- def _chem_group_alns(self):
- if self.__chem_group_alns is None:
- self.__chem_mapping, self.__chem_group_alns, \
- self.__chain_mapping_mdl = \
- self._chain_mapper.GetChemMapping(self.model)
- return self.__chem_group_alns
-
- @property
- def _ref_mdl_alns(self):
- if self.__ref_mdl_alns is None:
- self.__ref_mdl_alns = \
- chain_mapping._GetRefMdlAlns(self._chain_mapper.chem_groups,
- self._chain_mapper.chem_group_alignments,
- self._chem_mapping,
- self._chem_group_alns)
- return self.__ref_mdl_alns
-
- @property
- def _chain_mapping_mdl(self):
- if self.__chain_mapping_mdl is None:
- self.__chem_mapping, self.__chem_group_alns, \
- self.__chain_mapping_mdl = \
- self._chain_mapper.GetChemMapping(self.model)
- return self.__chain_mapping_mdl
-
def _get_get_repr_input(self, mdl_ligand):
if mdl_ligand.handle.hash_code not in self._get_repr_input:
@@ -377,6 +369,7 @@ class SCRMSDScorer(ligand_scoring_base.LigandScorer):
return (self._get_repr_input[mdl_ligand.hash_code][1],
self._chem_group_alns,
+ self._mdl_chains_without_chem_mapping,
self._get_repr_input[mdl_ligand.hash_code][0])
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 0626bff67ad383dccbcbefcdd5f849abd652e69a..d2c4e4d988cc6f647e6fd1a6d81496575184de6a 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -22,11 +22,53 @@ from ost.bindings import cadscore
from ost.bindings import tmtools
import numpy as np
+def _GetAlignedResidues(aln, s1_ent, s2_ent):
+ """ Yields aligned residues
+
+ :param aln: The alignment with 2 sequences defining a residue-by-residue
+ relationship.
+ :type aln: :class:`ost.seq.AlignmentHandle`
+ :param s1_ent: Structure representing first sequence in *aln*.
+ One chain must be named after the first sequence and the
+ number of residues must match the number of non-gap
+ characters.
+ :type s1_ent: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+ :param s2_ent: Same for second sequence in *aln*.
+ :type s2_ent: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+ """
+ s1_ch = s1_ent.FindChain(aln.GetSequence(0).GetName())
+ s2_ch = s2_ent.FindChain(aln.GetSequence(1).GetName())
+
+ if not s1_ch.IsValid():
+ raise RuntimeError("s1_ent lacks required chain in _GetAlignedResidues")
+
+ if not s2_ch.IsValid():
+ raise RuntimeError("s2_ent lacks required chain in _GetAlignedResidues")
+
+ if len(aln.GetSequence(0).GetGaplessString()) != s1_ch.GetResidueCount():
+ raise RuntimeError("aln/chain mismatch in _GetAlignedResidues")
+ if len(aln.GetSequence(1).GetGaplessString()) != s2_ch.GetResidueCount():
+ raise RuntimeError("aln/chain mismatch in _GetAlignedResidues")
+
+ s1_res = s1_ch.residues
+ s2_res = s2_ch.residues
+
+ s1_res_idx = 0
+ s2_res_idx = 0
+
+ for col in aln:
+ if col[0] != '-' and col[1] != '-':
+ yield (s1_res[s1_res_idx], s2_res[s2_res_idx])
+ if col[0] != '-':
+ s1_res_idx += 1
+ if col[1] != '-':
+ s2_res_idx += 1
+
class lDDTBSScorer:
"""Scorer specific for a reference/model pair
Finds best possible binding site representation of reference in model given
- lDDT score. Uses :class:`ost.mol.alg.chain_mapping.ChainMapper` to deal with
+ LDDT score. Uses :class:`ost.mol.alg.chain_mapping.ChainMapper` to deal with
chain mapping.
:param reference: Reference structure
@@ -44,8 +86,8 @@ class lDDTBSScorer:
self.mdl = model
def ScoreBS(self, ligand, radius = 4.0, lddt_radius=10.0):
- """Computes binding site lDDT score given *ligand*. Best possible
- binding site representation is selected by lDDT but other scores such as
+ """Computes binding site LDDT score given *ligand*. Best possible
+ binding site representation is selected by LDDT but other scores such as
CA based RMSD and GDT are computed too and returned.
:param ligand: Defines the scored binding site, i.e. provides positions
@@ -58,7 +100,7 @@ class lDDTBSScorer:
:class:`ost.mol.alg.lddt.lDDTScorer`
:type lddt_radius: :class:`float`
:returns: Object of type :class:`ost.mol.alg.chain_mapping.ReprResult`
- containing all atom lDDT score and mapping information.
+ containing all atom LDDT score and mapping information.
None if no representation could be found.
"""
@@ -136,7 +178,7 @@ class Scorer:
TM-score. If not given, TM-score will be computed
with OpenStructure internal copy of USalign code.
:type usalign_exec: :class:`str`
- :param lddt_no_stereochecks: Whether to compute lDDT without stereochemistry
+ :param lddt_no_stereochecks: Whether to compute LDDT without stereochemistry
checks
:type lddt_no_stereochecks: :class:`bool`
:param n_max_naive: Parameter for chain mapping. If the number of possible
@@ -172,8 +214,8 @@ class Scorer:
produce high sequence identity alignments by pure
chance.
:type min_nuc_length: :class:`int`
- :param lddt_add_mdl_contacts: lDDT specific flag. Only using contacts in
- lDDT that are within a certain distance
+ :param lddt_add_mdl_contacts: LDDT specific flag. Only using contacts in
+ LDDT that are within a certain distance
threshold in the target does not penalize
for added model contacts. If set to True, this
flag will also consider target contacts
@@ -202,9 +244,32 @@ class Scorer:
scores.
:type dockq_capri_peptide: :class:`bool`
:param lddt_symmetry_settings: Passed as *symmetry_settings* parameter to
- lDDT scorer. Default: None
+ LDDT scorer. Default: None
:type lddt_symmetry_settings: :class:`ost.mol.alg.lddt.SymmetrySettings`
- :param lddt_inclusion_radius: lDDT inclusion radius.
+ :param lddt_inclusion_radius: LDDT inclusion radius.
+ :param pep_seqid_thr: Parameter that affects identification of identical
+ chains in target - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type pep_seqid_thr: :class:`float`
+ :param nuc_seqid_thr: Parameter that affects identification of identical
+ chains in target - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type nuc_seqid_thr: :class:`float`
+ :param mdl_map_pep_seqid_thr: Parameter that affects mapping of model chains
+ to target chains - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type mdl_map_pep_seqid_thr: :class:`float`
+ :param mdl_map_nuc_seqid_thr: Parameter that affects mapping of model chains
+ to target chains - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type mdl_map_nuc_seqid_thr: :class:`float`
+ :param seqres: Parameter that affects identification of identical chains in
+ target - see :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type seqres: :class:`ost.seq.SequenceList`
+ :param trg_seqres_mapping: Parameter that affects identification of identical
+ chains in target - see
+ :class:`ost.mol.alg.chain_mapping.ChainMapper`
+ :type trg_seqres_mapping: :class:`dict`
"""
def __init__(self, model, target, resnum_alignments=False,
molck_settings = None, cad_score_exec = None,
@@ -213,11 +278,20 @@ class Scorer:
n_max_naive=40320, oum=False, min_pep_length = 6,
min_nuc_length = 4, lddt_add_mdl_contacts=False,
dockq_capri_peptide=False, lddt_symmetry_settings = None,
- lddt_inclusion_radius = 15.0):
+ lddt_inclusion_radius = 15.0,
+ pep_seqid_thr = 95., nuc_seqid_thr = 95.,
+ mdl_map_pep_seqid_thr = 0.,
+ mdl_map_nuc_seqid_thr = 0.,
+ seqres = None,
+ trg_seqres_mapping = None):
self._target_orig = target
self._model_orig = model
+ # lazily computed versions of target_orig and model_orig
+ self._pepnuc_target = None
+ self._pepnuc_model = None
+
if isinstance(self._model_orig, mol.EntityView):
self._model = mol.CreateEntityFromView(self._model_orig, False)
else:
@@ -319,6 +393,12 @@ class Scorer:
self.dockq_capri_peptide = dockq_capri_peptide
self.lddt_symmetry_settings = lddt_symmetry_settings
self.lddt_inclusion_radius = lddt_inclusion_radius
+ self.pep_seqid_thr = pep_seqid_thr
+ self.nuc_seqid_thr = nuc_seqid_thr
+ self.mdl_map_pep_seqid_thr = mdl_map_pep_seqid_thr
+ self.mdl_map_nuc_seqid_thr = mdl_map_nuc_seqid_thr
+ self.seqres = seqres
+ self.trg_seqres_mapping = trg_seqres_mapping
# lazily evaluated attributes
self._stereochecked_model = None
@@ -470,6 +550,19 @@ class Scorer:
"""
return self._model_orig
+ @property
+ def pepnuc_model(self):
+ """ A selection of :attr:`~model_orig`
+
+ Only contains peptide and nucleotide residues
+
+ :type: :class:`ost.mol.EntityView`
+ """
+ if self._pepnuc_model is None:
+ query = "peptide=true or nucleotide=true"
+ self._pepnuc_model = self.model_orig.Select(query)
+ return self._pepnuc_model
+
@property
def target(self):
""" Target with Molck cleanup
@@ -486,6 +579,19 @@ class Scorer:
"""
return self._target_orig
+ @property
+ def pepnuc_target(self):
+ """ A selection of :attr:`~target_orig`
+
+ Only contains peptide and nucleotide residues
+
+ :type: :class:`ost.mol.EntityView`
+ """
+ if self._pepnuc_target is None:
+ query = "peptide=true or nucleotide=true"
+ self._pepnuc_target = self.target_orig.Select(query)
+ return self._pepnuc_target
+
@property
def aln(self):
""" Alignments of :attr:`~model`/:attr:`~target` chains
@@ -653,7 +759,13 @@ class Scorer:
n_max_naive=1e9,
resnum_alignments=self.resnum_alignments,
min_pep_length=self.min_pep_length,
- min_nuc_length=self.min_nuc_length)
+ min_nuc_length=self.min_nuc_length,
+ pep_seqid_thr=self.pep_seqid_thr,
+ nuc_seqid_thr=self.nuc_seqid_thr,
+ mdl_map_pep_seqid_thr=self.mdl_map_pep_seqid_thr,
+ mdl_map_nuc_seqid_thr=self.mdl_map_nuc_seqid_thr,
+ seqres=self.seqres,
+ trg_seqres_mapping=self.trg_seqres_mapping)
return self._chain_mapper
@property
@@ -714,7 +826,7 @@ class Scorer:
@property
def lddt_scorer(self):
- """ lDDT scorer for :attr:`~target`/:attr:`~stereochecked_target`
+ """ LDDT scorer for :attr:`~target`/:attr:`~stereochecked_target`
Depending on :attr:`~lddt_no_stereocheck` and
:attr:`~lddt_symmetry_settings`.
@@ -734,9 +846,10 @@ class Scorer:
@property
def bb_lddt_scorer(self):
- """ Backbone only lDDT scorer for :attr:`~target`
+ """ LDDT scorer for :attr:`~target`, restricted to representative
+ backbone atoms
- No stereochecks applied for bb only lDDT which considers CA atoms
+ No stereochecks applied for bb only LDDT which considers CA atoms
for peptides and C3' atoms for nucleotides.
:type: :class:`ost.mol.alg.lddt.lDDTScorer`
@@ -777,7 +890,7 @@ class Scorer:
@property
def lddt(self):
- """ Global lDDT score in range [0.0, 1.0]
+ """ Global LDDT score in range [0.0, 1.0]
Computed based on :attr:`~stereochecked_model`. In case of oligomers,
:attr:`~mapping` is used.
@@ -790,7 +903,7 @@ class Scorer:
@property
def local_lddt(self):
- """ Per residue lDDT scores in range [0.0, 1.0]
+ """ Per residue LDDT scores in range [0.0, 1.0]
Computed based on :attr:`~stereochecked_model` but scores for all
residues in :attr:`~model` are reported. If a residue has been removed
@@ -807,7 +920,7 @@ class Scorer:
@property
def aa_local_lddt(self):
- """ Per atom lDDT scores in range [0.0, 1.0]
+ """ Per atom LDDT scores in range [0.0, 1.0]
Computed based on :attr:`~stereochecked_model` but scores for all
atoms in :attr:`~model` are reported. If an atom has been removed
@@ -824,11 +937,12 @@ class Scorer:
@property
def bb_lddt(self):
- """ Backbone only global lDDT score in range [0.0, 1.0]
+ """ Global LDDT score restricted to representative backbone atoms in
+ range [0.0, 1.0]
- Computed based on :attr:`~model` on backbone atoms only. This is CA for
- peptides and C3' for nucleotides. No stereochecks are performed. In case
- of oligomers, :attr:`~mapping` is used.
+ Computed based on :attr:`~model` on representative backbone atoms only.
+ This is CA for peptides and C3' for nucleotides. No stereochecks are
+ performed. In case of oligomers, :attr:`~mapping` is used.
:type: :class:`float`
"""
@@ -838,13 +952,15 @@ class Scorer:
@property
def bb_local_lddt(self):
- """ Backbone only per residue lDDT scores in range [0.0, 1.0]
-
- Computed based on :attr:`~model` on backbone atoms only. This is CA for
- peptides and C3' for nucleotides. No stereochecks are performed. If a
- residue is not covered by the target or is in a chain skipped by the
- chain mapping procedure (happens for super short chains), the respective
- score is set to None. In case of oligomers, :attr:`~mapping` is used.
+ """ Per residue LDDT scores restricted to representative backbone atoms
+ in range [0.0, 1.0]
+
+ Computed based on :attr:`~model` on representative backbone atoms only.
+ This is CA for peptides and C3' for nucleotides. No stereochecks are
+ performed. If a residue is not covered by the target or is in a chain
+ skipped by the chain mapping procedure (happens for super short
+ chains), the respective score is set to None. In case of oligomers,
+ :attr:`~mapping` is used.
:type: :class:`dict`
"""
@@ -854,9 +970,9 @@ class Scorer:
@property
def ilddt(self):
- """ Global interface lDDT score in range [0.0, 1.0]
+ """ Global interface LDDT score in range [0.0, 1.0]
- This is lDDT only based on inter-chain contacts. Value is None if no
+ This is LDDT only based on inter-chain contacts. Value is None if no
such contacts are present. For example if we're dealing with a monomer.
Computed based on :attr:`~stereochecked_model` and :attr:`~mapping` for
chain mapping.
@@ -2013,14 +2129,12 @@ class Scorer:
cname = ch.GetName()
s = ''.join([r.one_letter_code for r in ch.residues])
s = seq.CreateSequence(ch.GetName(), s)
- s.AttachView(target.Select(f"cname={mol.QueryQuoteName(cname)}"))
trg_seqs[ch.GetName()] = s
mdl_seqs = dict()
for ch in model.chains:
cname = ch.GetName()
s = ''.join([r.one_letter_code for r in ch.residues])
s = seq.CreateSequence(cname, s)
- s.AttachView(model.Select(f"cname={mol.QueryQuoteName(cname)}"))
mdl_seqs[ch.GetName()] = s
alns = list()
@@ -2037,36 +2151,80 @@ class Scorer:
else:
raise RuntimeError("Chain name inconsistency... ask "
"Gabriel")
- alns.append(self.chain_mapper.Align(trg_seqs[trg_ch],
+ if self.resnum_alignments:
+ aln = self.chain_mapper.ResNumAlign(trg_seqs[trg_ch],
+ mdl_seqs[mdl_ch],
+ target, model)
+ else:
+ aln = self.chain_mapper.NWAlign(trg_seqs[trg_ch],
mdl_seqs[mdl_ch],
- stype))
- alns[-1].AttachView(0, trg_seqs[trg_ch].GetAttachedView())
- alns[-1].AttachView(1, mdl_seqs[mdl_ch].GetAttachedView())
- return alns
+ stype)
- def _compute_pepnuc_aln(self):
- query = "peptide=true or nucleotide=true"
- pep_nuc_target = self.target_orig.Select(query)
- pep_nuc_model = self.model_orig.Select(query)
- self._pepnuc_aln = self._aln_helper(pep_nuc_target, pep_nuc_model)
+ alns.append(aln)
+ return alns
def _compute_aln(self):
self._aln = self._aln_helper(self.target, self.model)
def _compute_stereochecked_aln(self):
- self._stereochecked_aln = self._aln_helper(self.stereochecked_target,
- self.stereochecked_model)
+ # lets not redo the alignment and derive it from self.aln
+ alns = list()
+ for a in self.aln:
+ trg_s = a.GetSequence(0)
+ mdl_s = a.GetSequence(1)
+ trg_ch = self.target.FindChain(trg_s.name)
+ mdl_ch = self.model.FindChain(mdl_s.name)
+
+ sc_trg_olc = ['-'] * len(trg_s)
+ sc_mdl_olc = ['-'] * len(mdl_s)
+
+ sc_trg_ch = self.stereochecked_target.FindChain(trg_s.name)
+ if sc_trg_ch.IsValid():
+ # there is the theoretical possibility that the full chain
+ # has been removed in stereochemistry checks...
+ trg_residues = trg_ch.residues
+ res_idx = 0
+ for olc_idx, olc in enumerate(trg_s):
+ if olc != '-':
+ r = trg_residues[res_idx]
+ sc_r = sc_trg_ch.FindResidue(r.GetNumber())
+ if sc_r.IsValid():
+ sc_trg_olc[olc_idx] = sc_r.one_letter_code
+ res_idx += 1
+
+ sc_mdl_ch = self.stereochecked_model.FindChain(mdl_s.name)
+ if sc_mdl_ch.IsValid():
+ # there is the theoretical possibility that the full chain
+ # has been removed in stereochemistry checks...
+ mdl_residues = mdl_ch.residues
+ res_idx = 0
+ for olc_idx, olc in enumerate(mdl_s):
+ if olc != '-':
+ r = mdl_residues[res_idx]
+ sc_r = sc_mdl_ch.FindResidue(r.GetNumber())
+ if sc_r.IsValid():
+ sc_mdl_olc[olc_idx] = sc_r.one_letter_code
+ res_idx += 1
+
+ sc_trg_s = seq.CreateSequence(trg_s.name, ''.join(sc_trg_olc))
+ sc_mdl_s = seq.CreateSequence(mdl_s.name, ''.join(sc_mdl_olc))
+ new_a = seq.CreateAlignment()
+ new_a.AddSequence(sc_trg_s)
+ new_a.AddSequence(sc_mdl_s)
+ alns.append(new_a)
+
+ self._stereochecked_aln = alns
+
+ def _compute_pepnuc_aln(self):
+ self._pepnuc_aln = self._aln_helper(self.pepnuc_target,
+ self.pepnuc_model)
def _compute_lddt(self):
- LogScript("Computing all-atom lDDT")
- # lDDT requires a flat mapping with mdl_ch as key and trg_ch as value
+ LogScript("Computing all-atom LDDT")
+ # LDDT requires a flat mapping with mdl_ch as key and trg_ch as value
flat_mapping = self.mapping.GetFlatMapping(mdl_as_key=True)
# make alignments accessible by mdl seq name
- stereochecked_alns = dict()
- for aln in self.stereochecked_aln:
- mdl_seq = aln.GetSequence(1)
- stereochecked_alns[mdl_seq.name] = aln
alns = dict()
for aln in self.aln:
mdl_seq = aln.GetSequence(1)
@@ -2122,10 +2280,25 @@ class Scorer:
else:
+ # keep track what chains we have in the stereochecked model
+ # there might be really wild cases where a full model
+ # chain is removed in the stereochemistry checks.
+ # We need to adapt lddt chain mapping in these cases
+ mdl_chains = set([ch.name for ch in self.stereochecked_model.chains])
+
+ # make alignments accessible by mdl seq name
+ stereochecked_alns = dict()
+ for aln in self.stereochecked_aln:
+ mdl_seq = aln.GetSequence(1)
+ if mdl_seq.GetName() in mdl_chains:
+ stereochecked_alns[mdl_seq.name] = aln
+
lddt_chain_mapping = dict()
for mdl_ch, trg_ch in flat_mapping.items():
if mdl_ch in stereochecked_alns:
lddt_chain_mapping[mdl_ch] = trg_ch
+
+
lddt_score = self.lddt_scorer.lDDT(self.stereochecked_model,
chain_mapping = lddt_chain_mapping,
residue_mapping = stereochecked_alns,
@@ -2136,10 +2309,12 @@ class Scorer:
local_lddt = dict()
aa_local_lddt = dict()
for r in self.model.residues:
+
cname = r.GetChain().GetName()
if cname not in local_lddt:
local_lddt[cname] = dict()
aa_local_lddt[cname] = dict()
+
rnum = r.GetNumber()
if rnum not in aa_local_lddt[cname]:
aa_local_lddt[cname][rnum] = dict()
@@ -2148,8 +2323,8 @@ class Scorer:
score = round(r.GetFloatProp("lddt"), 3)
local_lddt[cname][rnum] = score
- trg_r = None
- mdl_r = None
+ trg_r = None # represents stereochecked trg res
+ mdl_r = None # represents stereochecked mdl res
for a in r.atoms:
if a.HasProp("lddt"):
@@ -2164,18 +2339,24 @@ class Scorer:
# stereochecks but is there in stereochecked
# target => 0.0
if trg_r is None:
+ # let's first see if we find that target residue
+ # in the non-stereochecked target
+ tmp = None
if cname in flat_mapping:
- for col in alns[cname]:
- if col[0] != '-' and col[1] != '-':
- if col.GetResidue(1).number == r.number:
- trg_r = col.GetResidue(0)
- break
- if trg_r is not None:
- trg_cname = trg_r.GetChain().GetName()
- trg_rnum = trg_r.GetNumber()
- tmp = self.stereochecked_target.FindResidue(trg_cname,
- trg_rnum)
+ for x, y in _GetAlignedResidues(alns[cname],
+ self.target,
+ self.model):
+ if y.number == r.number:
+ tmp = x
+ break
+ if tmp is not None:
+ # we have it in the non-stereochecked target!
+ tmp_cname = tmp.GetChain().GetName()
+ tmp_rnum = tmp.GetNumber()
+ tmp = self.stereochecked_target.FindResidue(tmp_cname,
+ tmp_rnum)
if tmp.IsValid():
+ # And it's there in the stereochecked target too!
trg_r = tmp
if mdl_r is None:
@@ -2183,12 +2364,23 @@ class Scorer:
if tmp.IsValid():
mdl_r = tmp
- if trg_r is not None and not trg_r.FindAtom(a.GetName()).IsValid():
- # opt 1
+ if trg_r is None:
+ # opt 1 - the whole target residue is not there
+ # this is actually an impossibility, as we have
+ # a score for the full mdl residue set
+ aa_local_lddt[cname][rnum][a.GetName()] = None
+ elif trg_r is not None and not trg_r.FindAtom(a.GetName()).IsValid():
+ # opt 1 - the target residue is there but not the atom
aa_local_lddt[cname][rnum][a.GetName()] = None
+ elif trg_r is not None and trg_r.FindAtom(a.GetName()).IsValid() and \
+ mdl_r is None:
+ # opt 2 - trg atom is there but full model residue is removed
+ # this is actuall an impossibility, as we have
+ # a score for the full mdl residue set
+ aa_local_lddt[cname][rnum][a.GetName()] = 0.0
elif trg_r is not None and trg_r.FindAtom(a.GetName()).IsValid() and \
mdl_r is not None and not mdl_r.FindAtom(a.GetName()).IsValid():
- # opt 2
+ # opt 2 - trg atom is there but model atom is removed
aa_local_lddt[cname][rnum][a.GetName()] = 0.0
else:
# unknown issue
@@ -2206,20 +2398,25 @@ class Scorer:
# opt 1: removed by stereochecks => assign 0.0
# opt 2: removed by stereochecks AND not covered by ref
# => assign None
+
# fetch trg residue from non-stereochecked aln
trg_r = None
if cname in flat_mapping:
- for col in alns[cname]:
- if col[0] != '-' and col[1] != '-':
- if col.GetResidue(1).number == r.number:
- trg_r = col.GetResidue(0)
- break
- if trg_r is not None:
- trg_cname = trg_r.GetChain().GetName()
- trg_rnum = trg_r.GetNumber()
- tmp = self.stereochecked_target.FindResidue(trg_cname,
- trg_rnum)
+ tmp = None
+ for x, y in _GetAlignedResidues(alns[cname],
+ self.target,
+ self.model):
+ if y.number == r.number:
+ tmp = x
+ break
+ if tmp is not None:
+ # we have it in the non-stereochecked target!
+ tmp_cname = tmp.GetChain().GetName()
+ tmp_rnum = tmp.GetNumber()
+ tmp = self.stereochecked_target.FindResidue(tmp_cname,
+ tmp_rnum)
if tmp.IsValid():
+ # And it's there in the stereochecked target too!
trg_r = tmp
if trg_r is None:
@@ -2239,14 +2436,14 @@ class Scorer:
self._aa_local_lddt = aa_local_lddt
def _compute_bb_lddt(self):
- LogScript("Computing backbone lDDT")
+ LogScript("Computing backbone LDDT")
# make alignments accessible by mdl seq name
alns = dict()
for aln in self.aln:
mdl_seq = aln.GetSequence(1)
alns[mdl_seq.name] = aln
- # lDDT requires a flat mapping with mdl_ch as key and trg_ch as value
+ # LDDT requires a flat mapping with mdl_ch as key and trg_ch as value
flat_mapping = self.mapping.GetFlatMapping(mdl_as_key=True)
lddt_chain_mapping = dict()
for mdl_ch, trg_ch in flat_mapping.items():
@@ -2276,8 +2473,8 @@ class Scorer:
self._bb_local_lddt = local_lddt
def _compute_ilddt(self):
- LogScript("Computing all-atom ilDDT")
- # lDDT requires a flat mapping with mdl_ch as key and trg_ch as value
+ LogScript("Computing all-atom iLDDT")
+ # LDDT requires a flat mapping with mdl_ch as key and trg_ch as value
flat_mapping = self.mapping.GetFlatMapping(mdl_as_key=True)
if self.lddt_no_stereochecks:
@@ -2297,17 +2494,28 @@ class Scorer:
add_mdl_contacts = self.lddt_add_mdl_contacts,
no_intrachain=True)[0]
else:
- alns = dict()
+
+ # keep track what chains we have in the stereochecked model
+ # there might be really wild cases where a full model
+ # chain is removed in the stereochemistry checks.
+ # We need to adapt lddt chain mapping in these cases
+ mdl_chains = set([ch.name for ch in self.stereochecked_model.chains])
+
+ # make alignments accessible by mdl seq name
+ stereochecked_alns = dict()
for aln in self.stereochecked_aln:
mdl_seq = aln.GetSequence(1)
- alns[mdl_seq.name] = aln
+ if mdl_seq.GetName() in mdl_chains:
+ stereochecked_alns[mdl_seq.name] = aln
+
lddt_chain_mapping = dict()
for mdl_ch, trg_ch in flat_mapping.items():
- if mdl_ch in alns:
+ if mdl_ch in stereochecked_alns:
lddt_chain_mapping[mdl_ch] = trg_ch
+
self._ilddt = self.lddt_scorer.lDDT(self.stereochecked_model,
chain_mapping = lddt_chain_mapping,
- residue_mapping = alns,
+ residue_mapping = stereochecked_alns,
check_resnames=False,
local_lddt_prop="lddt",
add_mdl_contacts = self.lddt_add_mdl_contacts,
@@ -2586,30 +2794,30 @@ class Scorer:
for trg_ch, mdl_ch in self.mapping.GetFlatMapping().items():
processed_trg_chains.add(trg_ch)
aln = self.mapping.alns[(trg_ch, mdl_ch)]
- for col in aln:
- if col[0] != '-' and col[1] != '-':
- trg_res = col.GetResidue(0)
- mdl_res = col.GetResidue(1)
- trg_at = trg_res.FindAtom("CA")
- mdl_at = mdl_res.FindAtom("CA")
- if not trg_at.IsValid():
- trg_at = trg_res.FindAtom("C3'")
- if not mdl_at.IsValid():
- mdl_at = mdl_res.FindAtom("C3'")
- self._mapped_target_pos.append(trg_at.GetPos())
- self._mapped_model_pos.append(mdl_at.GetPos())
- elif col[0] != '-':
- self._n_target_not_mapped += 1
+ n_mapped = 0
+ for trg_res, mdl_res in _GetAlignedResidues(aln,
+ self.mapping.target,
+ self.mapping.model):
+ trg_at = trg_res.FindAtom("CA")
+ mdl_at = mdl_res.FindAtom("CA")
+ if not trg_at.IsValid():
+ trg_at = trg_res.FindAtom("C3'")
+ if not mdl_at.IsValid():
+ mdl_at = mdl_res.FindAtom("C3'")
+ self._mapped_target_pos.append(trg_at.GetPos())
+ self._mapped_model_pos.append(mdl_at.GetPos())
+ n_mapped += 1
+ self._n_target_not_mapped += (len(aln.GetSequence(0).GetGaplessString())-n_mapped)
# count number of trg residues from non-mapped chains
for ch in self.mapping.target.chains:
if ch.GetName() not in processed_trg_chains:
- self._n_target_not_mapped += len(ch.residues)
+ self._n_target_not_mapped += ch.GetResidueCount()
def _extract_mapped_pos_full_bb(self):
self._mapped_target_pos_full_bb = geom.Vec3List()
self._mapped_model_pos_full_bb = geom.Vec3List()
exp_pep_atoms = ["N", "CA", "C"]
- exp_nuc_atoms = ["\"O5'\"", "\"C5'\"", "\"C4'\"", "\"C3'\"", "\"O3'\""]
+ exp_nuc_atoms = ["O5'", "C5'", "C4'", "C3'", "O3'"]
trg_pep_chains = [s.GetName() for s in self.chain_mapper.polypep_seqs]
trg_nuc_chains = [s.GetName() for s in self.chain_mapper.polynuc_seqs]
for trg_ch, mdl_ch in self.mapping.GetFlatMapping().items():
@@ -2622,19 +2830,18 @@ class Scorer:
else:
# this should be guaranteed by the chain mapper
raise RuntimeError("Unexpected error - contact OST developer")
- for col in aln:
- if col[0] != '-' and col[1] != '-':
- trg_res = col.GetResidue(0)
- mdl_res = col.GetResidue(1)
- for aname in exp_atoms:
- trg_at = trg_res.FindAtom(aname)
- mdl_at = mdl_res.FindAtom(aname)
- if not (trg_at.IsValid() and mdl_at.IsValid()):
- # this should be guaranteed by the chain mapper
- raise RuntimeError("Unexpected error - contact OST "
- "developer")
- self._mapped_target_pos_full_bb.append(trg_at.GetPos())
- self._mapped_model_pos_full_bb.append(mdl_at.GetPos())
+ for trg_res, mdl_res in _GetAlignedResidues(aln,
+ self.mapping.target,
+ self.mapping.model):
+ for aname in exp_atoms:
+ trg_at = trg_res.FindAtom(aname)
+ mdl_at = mdl_res.FindAtom(aname)
+ if not (trg_at.IsValid() and mdl_at.IsValid()):
+ # this should be guaranteed by the chain mapper
+ raise RuntimeError("Unexpected error - contact OST "
+ "developer")
+ self._mapped_target_pos_full_bb.append(trg_at.GetPos())
+ self._mapped_model_pos_full_bb.append(mdl_at.GetPos())
def _extract_rigid_mapped_pos(self):
@@ -2645,34 +2852,35 @@ class Scorer:
for trg_ch, mdl_ch in self.rigid_mapping.GetFlatMapping().items():
processed_trg_chains.add(trg_ch)
aln = self.rigid_mapping.alns[(trg_ch, mdl_ch)]
- for col in aln:
- if col[0] != '-' and col[1] != '-':
- trg_res = col.GetResidue(0)
- mdl_res = col.GetResidue(1)
- trg_at = trg_res.FindAtom("CA")
- mdl_at = mdl_res.FindAtom("CA")
- if not trg_at.IsValid():
- trg_at = trg_res.FindAtom("C3'")
- if not mdl_at.IsValid():
- mdl_at = mdl_res.FindAtom("C3'")
- self._rigid_mapped_target_pos.append(trg_at.GetPos())
- self._rigid_mapped_model_pos.append(mdl_at.GetPos())
- elif col[0] != '-':
- self._rigid_n_target_not_mapped += 1
+ n_mapped = 0
+ for trg_res, mdl_res in _GetAlignedResidues(aln,
+ self.rigid_mapping.target,
+ self.rigid_mapping.model):
+ trg_at = trg_res.FindAtom("CA")
+ mdl_at = mdl_res.FindAtom("CA")
+ if not trg_at.IsValid():
+ trg_at = trg_res.FindAtom("C3'")
+ if not mdl_at.IsValid():
+ mdl_at = mdl_res.FindAtom("C3'")
+ self._rigid_mapped_target_pos.append(trg_at.GetPos())
+ self._rigid_mapped_model_pos.append(mdl_at.GetPos())
+ n_mapped += 1
+
+ self._rigid_n_target_not_mapped += (len(aln.GetSequence(0).GetGaplessString())-n_mapped)
# count number of trg residues from non-mapped chains
for ch in self.rigid_mapping.target.chains:
if ch.GetName() not in processed_trg_chains:
- self._rigid_n_target_not_mapped += len(ch.residues)
+ self._rigid_n_target_not_mapped += ch.GetResidueCount()
def _extract_rigid_mapped_pos_full_bb(self):
self._rigid_mapped_target_pos_full_bb = geom.Vec3List()
self._rigid_mapped_model_pos_full_bb = geom.Vec3List()
exp_pep_atoms = ["N", "CA", "C"]
- exp_nuc_atoms = ["\"O5'\"", "\"C5'\"", "\"C4'\"", "\"C3'\"", "\"O3'\""]
+ exp_nuc_atoms = ["O5'", "C5'", "C4'", "C3'", "O3'"]
trg_pep_chains = [s.GetName() for s in self.chain_mapper.polypep_seqs]
trg_nuc_chains = [s.GetName() for s in self.chain_mapper.polynuc_seqs]
for trg_ch, mdl_ch in self.rigid_mapping.GetFlatMapping().items():
- aln = self.mapping.alns[(trg_ch, mdl_ch)]
+ aln = self.rigid_mapping.alns[(trg_ch, mdl_ch)]
trg_ch = aln.GetSequence(0).GetName()
if trg_ch in trg_pep_chains:
exp_atoms = exp_pep_atoms
@@ -2681,19 +2889,18 @@ class Scorer:
else:
# this should be guaranteed by the chain mapper
raise RuntimeError("Unexpected error - contact OST developer")
- for col in aln:
- if col[0] != '-' and col[1] != '-':
- trg_res = col.GetResidue(0)
- mdl_res = col.GetResidue(1)
- for aname in exp_atoms:
- trg_at = trg_res.FindAtom(aname)
- mdl_at = mdl_res.FindAtom(aname)
- if not (trg_at.IsValid() and mdl_at.IsValid()):
- # this should be guaranteed by the chain mapper
- raise RuntimeError("Unexpected error - contact OST "
- "developer")
- self._rigid_mapped_target_pos_full_bb.append(trg_at.GetPos())
- self._rigid_mapped_model_pos_full_bb.append(mdl_at.GetPos())
+ for trg_res, mdl_res in _GetAlignedResidues(aln,
+ self.rigid_mapping.target,
+ self.rigid_mapping.model):
+ for aname in exp_atoms:
+ trg_at = trg_res.FindAtom(aname)
+ mdl_at = mdl_res.FindAtom(aname)
+ if not (trg_at.IsValid() and mdl_at.IsValid()):
+ # this should be guaranteed by the chain mapper
+ raise RuntimeError("Unexpected error - contact OST "
+ "developer")
+ self._rigid_mapped_target_pos_full_bb.append(trg_at.GetPos())
+ self._rigid_mapped_model_pos_full_bb.append(mdl_at.GetPos())
def _compute_cad_score(self):
if not self.resnum_alignments:
@@ -2782,12 +2989,12 @@ class Scorer:
a, b, c, d = stereochemistry.StereoCheck(self.target, stereo_data = data,
stereo_link_data = l_data)
+
self._stereochecked_target = a
self._target_clashes = b
self._target_bad_bonds = c
self._target_bad_angles = d
-
def _get_interface_patches(self, mdl_ch, mdl_rnum):
""" Select interface patches representative for specified residue
@@ -2866,34 +3073,38 @@ class Scorer:
# transfer mdl residues to trg
flat_mapping = self.mapping.GetFlatMapping(mdl_as_key=True)
full_trg_coverage = True
- trg_patch_one = self.target.CreateEmptyView()
+ trg_patch_one = self.mapping.target.CreateEmptyView()
for r in mdl_patch_one.residues:
trg_r = None
mdl_cname = r.GetChain().GetName()
if mdl_cname in flat_mapping:
aln = self.mapping.alns[(flat_mapping[mdl_cname], mdl_cname)]
- for col in aln:
- if col[0] != '-' and col[1] != '-':
- if col.GetResidue(1).GetNumber() == r.GetNumber():
- trg_r = col.GetResidue(0)
- break
+ for x,y in _GetAlignedResidues(aln,
+ self.mapping.target,
+ self.mapping.model):
+ if y.GetNumber() == r.GetNumber():
+ trg_r = x
+ break
+
if trg_r is not None:
trg_patch_one.AddResidue(trg_r.handle,
mol.ViewAddFlag.INCLUDE_ALL)
else:
full_trg_coverage = False
- trg_patch_two = self.target.CreateEmptyView()
+ trg_patch_two = self.mapping.target.CreateEmptyView()
for r in mdl_patch_two.residues:
trg_r = None
mdl_cname = r.GetChain().GetName()
if mdl_cname in flat_mapping:
aln = self.mapping.alns[(flat_mapping[mdl_cname], mdl_cname)]
- for col in aln:
- if col[0] != '-' and col[1] != '-':
- if col.GetResidue(1).GetNumber() == r.GetNumber():
- trg_r = col.GetResidue(0)
- break
+ for x,y in _GetAlignedResidues(aln,
+ self.mapping.target,
+ self.mapping.model):
+ if y.GetNumber() == r.GetNumber():
+ trg_r = x
+ break
+
if trg_r is not None:
trg_patch_two.AddResidue(trg_r.handle,
mol.ViewAddFlag.INCLUDE_ALL)
@@ -3035,7 +3246,7 @@ class Scorer:
LogInfo("Setting custom chain mapping")
chain_mapper = self.chain_mapper
- chem_mapping, chem_group_alns, mdl = \
+ chem_mapping, chem_group_alns, mdl_chains_without_chem_mapping, mdl = \
chain_mapper.GetChemMapping(self.model)
# now that we have a chem mapping, lets do consistency checks
@@ -3119,6 +3330,7 @@ class Scorer:
return chain_mapping.MappingResult(chain_mapper.target, mdl,
chain_mapper.chem_groups,
chem_mapping,
+ mdl_chains_without_chem_mapping,
final_mapping, alns)
def _compute_tmscore(self):
diff --git a/modules/mol/alg/pymod/scoring_base.py b/modules/mol/alg/pymod/scoring_base.py
new file mode 100644
index 0000000000000000000000000000000000000000..32351e079c0b08f330e7c5c98fa4160f2e34e0ba
--- /dev/null
+++ b/modules/mol/alg/pymod/scoring_base.py
@@ -0,0 +1,231 @@
+import ost
+from ost import io
+from ost import conop
+from ost import mol
+from ost import seq
+
+
+def CleanHydrogens(ent, clib):
+ """ Scoring helper - Returns copy of *ent* without hydrogens
+
+ Non-standard hydrogen naming can cause trouble in residue property
+ assignment which is done by the :class:`ost.conop.RuleBasedProcessor` when
+ loading. In fact, residue property assignment is not done for every residue
+ that has unknown atoms according to the chemical component dictionary. This
+ function therefore re-processes the entity after removing hydrogens.
+
+ :param ent: Entity to clean
+ :type ent: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+ :param clib: Compound library to perform re-processing after hydrogen
+ removal.
+ :type clib: :class:`ost.conop.CompoundLib`
+ :returns: Cleaned and re-processed ent
+ """
+ cleaned_ent = mol.CreateEntityFromView(ent.Select(
+ "ele != H and ele != D"), include_exlusive_atoms=False)
+ # process again to set missing residue properties due to non standard
+ # hydrogens
+ processor = conop.RuleBasedProcessor(clib)
+ processor.Process(cleaned_ent)
+ return cleaned_ent
+
+
+def MMCIFPrep(mmcif_path, biounit=None, extract_nonpoly=False,
+ fault_tolerant=False, allow_heuristic_conn=False,
+ extract_seqres_mapping=False):
+ """ Scoring helper - Prepares input from mmCIF
+
+ Only performs gentle cleanup of hydrogen atoms. Further cleanup is delegated
+ to scoring classes.
+
+ Depending on input flags, the following outputs can be retrieved:
+
+ * poly_ent (:class:`ost.mol.EntityHandle`): An OpenStructure entity with only
+ polymer chains.
+ * non_poly_entities (:class:`list` of :class:`ost.mol.EntityHandle`):
+ OpenStructure entities representing all non-polymer (ligand) entities.
+ * seqres (:class:`ost.seq.SequenceList`): Seqres sequences with entity id
+ as sequence names and the respective canonical seqres as sequence.
+ * trg_seqres_mapping (:class:`dict`): Dictionary with chain names in
+ poly_ent as keys and the respective entity ids as values.
+
+ :param mmcif_path: Path to mmCIF file that contains polymer and optionally
+ non-polymer entities
+ :type mmcif_path: :class:`str`
+ :param biounit: If given, construct specified biounit from mmCIF AU
+ :type biounit: :class:`str`
+ :param extract_nonpoly: Controls return value
+ :type extract_nonpoly: :class:`bool`
+ :param fault_tolerant: Passed as parameter to :func:`ost.io.LoadMMCIF`
+ :type fault_tolerant: :class:`bool`
+ :param allow_heuristic_conn: Only relevant if extract_nonpoly is True.
+ The chemical component dictionary is relevant
+ for connectivity information. By default, we
+ enforce the presence of each non-polymer in
+ the dictionary to ensure correct connectity.
+ If you enable this flag, you allow the use
+ of a distance based heuristic as fallback.
+ With all its consequences in ligand matching.
+ :type allow_heuristic_conn: :class:`bool`
+ :param extract_seqres_mapping: Controls return value
+ :type extract_seqres_mapping: :class:`bool`
+ :returns: poly_ent if *extract_nonpoly*/*extract_seqres_mapping* are False.
+ (poly_ent, non_poly_entities) if *extract_nonpoly* is True.
+ (poly_ent, seqres, trg_seqres_mapping) if *extract_seqres_mapping*
+ is True.
+ (poly_ent, non_poly_entities, seqres, trg_seqres_mapping) if both
+ flags are True.
+ """
+ clib = conop.GetDefaultLib()
+ if not clib:
+ ost.LogError("A compound library is required. "
+ "Please refer to the OpenStructure website: "
+ "https://openstructure.org/docs/conop/compoundlib/.")
+ raise RuntimeError("No compound library found")
+
+ # return variables that will be defined depending on input flags
+ poly_ent = None
+ non_poly_entities = None
+ seqres = None
+ trg_seqres_mapping = None
+
+
+ mmcif_entity, mmcif_seqres, mmcif_info = io.LoadMMCIF(mmcif_path, seqres=True, info=True,
+ fault_tolerant=fault_tolerant)
+ mmcif_entity = CleanHydrogens(mmcif_entity, clib)
+
+ # get AU chain names representing polymer entities
+ polymer_entity_ids = mmcif_info.GetEntityIdsOfType("polymer")
+ polymer_chain_names = list()
+ for ch in mmcif_entity.chains:
+ if mmcif_info.GetMMCifEntityIdTr(ch.name) in polymer_entity_ids:
+ polymer_chain_names.append(ch.name)
+
+ # get AU chain names representing non-polymer entities
+ non_polymer_entity_ids = mmcif_info.GetEntityIdsOfType("non-polymer")
+ non_polymer_chain_names = list()
+ for ch in mmcif_entity.chains:
+ if mmcif_info.GetMMCifEntityIdTr(ch.name) in non_polymer_entity_ids:
+ non_polymer_chain_names.append(ch.name)
+
+ # construct biounit if necessary
+ if biounit is not None:
+ biounit_found = False
+ for bu in mmcif_info.biounits:
+ if bu.id == biounit:
+ mmcif_entity = mol.alg.CreateBU(mmcif_entity, bu)
+ biounit_found = True
+ break
+ if not biounit_found:
+ raise RuntimeError(f"Specified biounit '{biounit}' not in "
+ f"{mmcif_path}")
+
+ # assign generic properties for selection later on
+ non_poly_id = 0
+ for ch in mmcif_entity.chains:
+ cname = None
+ if biounit is not None:
+ # if a biounit is constructed, you get chain names like: 1.YOLO
+ # we cannot simply split by '.' since '.' is an allowed character
+ # in chain names. => split by first occurence
+ dot_index = ch.name.find('.')
+ if dot_index == -1:
+ cname = ch.name
+ else:
+ cname = ch.name[dot_index+1:]
+ else:
+ cname = ch.name
+
+ if cname in polymer_chain_names:
+ ch.SetIntProp("poly", 1)
+ if cname in non_polymer_chain_names:
+ ch.SetIntProp("nonpolyid", non_poly_id)
+ non_poly_id += 1
+
+ poly_sel = mmcif_entity.Select("gcpoly:0=1")
+ poly_ent = mol.CreateEntityFromView(poly_sel, True)
+
+ if extract_nonpoly:
+ non_poly_sel = mmcif_entity.Select("gcnonpoly:0=1")
+ non_poly_entities = list()
+ for i in range(non_poly_id):
+ view = mmcif_entity.Select(f"gcnonpolyid:{non_poly_id}={i}")
+ if view.GetResidueCount() != 1:
+ raise RuntimeError(f"Expect non-polymer entities in "
+ f"{mmcif_path} to contain exactly 1 "
+ f"residue. Got {ch.GetResidueCount()} "
+ f"in chain {ch.name}")
+ if not allow_heuristic_conn:
+ compound = clib.FindCompound(view.residues[0].name)
+ if compound is None:
+ raise RuntimeError(f"Can only extract non-polymer entities if "
+ f"respective residues are available in PDB "
+ f"component dictionary. Can't find "
+ f"\"{view.residues[0].name}\"")
+
+ non_poly_entities.append(mol.CreateEntityFromView(view, True))
+
+ if extract_seqres_mapping:
+ # mmcif seqres is a list of sequences that relates to
+ # chain names in the assymetric unit. What we want is a list
+ # of sequences that relate to the underlying entities.
+ seqres = seq.CreateSequenceList()
+ seqres_processed = set()
+
+ for s in mmcif_seqres:
+ entity_id = mmcif_info.GetMMCifEntityIdTr(s.GetName())
+ if entity_id not in seqres_processed:
+ seqres_processed.add(entity_id)
+ seqres.AddSequence(seq.CreateSequence(entity_id, s.GetGaplessString()))
+
+ trg_seqres_mapping = dict()
+ if biounit is None:
+ cnames = [ch.name for ch in poly_ent.chains]
+ for cname in cnames:
+ trg_seqres_mapping[cname] = mmcif_info.GetMMCifEntityIdTr(cname)
+ else:
+ bu_cnames = [ch.name for ch in poly_ent.chains]
+ au_cnames = list()
+ for bu_cname in bu_cnames:
+ dot_idx = bu_cname.index(".")
+ au_cnames.append(bu_cname[dot_idx + 1 :])
+ for au_cname, bu_cname in zip(au_cnames, bu_cnames):
+ trg_seqres_mapping[bu_cname] = mmcif_info.GetMMCifEntityIdTr(au_cname)
+
+
+ if extract_nonpoly and extract_seqres_mapping:
+ return (poly_ent, non_poly_entities, seqres, trg_seqres_mapping)
+ elif extract_nonpoly:
+ return (poly_ent, non_poly_entities)
+ elif extract_seqres_mapping:
+ return (poly_ent, seqres, trg_seqres_mapping)
+ else:
+ return poly_ent
+
+
+def PDBPrep(pdb_path, fault_tolerant=False):
+ """ Scoring helper - Prepares scoring input from PDB
+
+ Only performs gentle cleanup of hydrogen atoms. Further cleanup is delegated
+ to scoring classes. There is no logic to extract ligands from PDB
+ files. Ligands must be provided separately as SDF files in these cases.
+
+ :param pdb_path: Path to PDB file that contains polymer entities
+ :type pdb_path: :class:`str`
+ :param fault_tolerant: Passed as parameter to :func:`ost.io.LoadPDB`
+ :type fault_tolerant: :class:`bool`
+ :returns: :class:`EntityHandle` from loaded file.
+ """
+ clib = conop.GetDefaultLib()
+ if not clib:
+ ost.LogError("A compound library is required. "
+ "Please refer to the OpenStructure website: "
+ "https://openstructure.org/docs/conop/compoundlib/.")
+ raise RuntimeError("No compound library found")
+
+ pdb_entity = io.LoadPDB(pdb_path, fault_tolerant=fault_tolerant)
+ pdb_entity = CleanHydrogens(pdb_entity, clib)
+
+ return pdb_entity
+
+__all__ = ('CleanHydrogens', 'MMCIFPrep', 'PDBPrep')
diff --git a/modules/mol/alg/src/CMakeLists.txt b/modules/mol/alg/src/CMakeLists.txt
index 20d0161758fc440787ca4f2a2ac9504dc60b5b65..065853de4fac203929fa665641240c498314c6de 100644
--- a/modules/mol/alg/src/CMakeLists.txt
+++ b/modules/mol/alg/src/CMakeLists.txt
@@ -66,7 +66,7 @@ module(NAME mol_alg SOURCES ${OST_MOL_ALG_SOURCES}
HEADERS ${OST_MOL_ALG_HEADERS}
HEADER_OUTPUT_DIR ost/mol/alg
DEPENDS_ON ${MOL_ALG_DEPS}
- LINK ${BOOST_PROGRAM_OPTIONS} ${BOOST_THREAD})
+ LINK Boost::program_options Boost::thread)
copy_if_different("${CMAKE_CURRENT_SOURCE_DIR}" "${STAGE_DIR}/share/openstructure"
"atom_scattering_properties.txt" "ATOM_SCATTERING_PROPS"
diff --git a/modules/mol/alg/src/biounit.cc b/modules/mol/alg/src/biounit.cc
index e21f0a58bc5cb6a2855e6f1f37af198f36196b22..3dafadbd21e99b3985ddb2110ececf1a03c04bda 100644
--- a/modules/mol/alg/src/biounit.cc
+++ b/modules/mol/alg/src/biounit.cc
@@ -186,6 +186,13 @@ const std::vector<std::vector<geom::Mat4> >& BUInfo::GetTransformations() const
return transforms_;
}
+const std::vector<std::vector<std::vector<String> > >& BUInfo::GetBUChains() const {
+ if(bu_chains_.empty()) {
+ this->_InitTransforms();
+ }
+ return bu_chains_;
+}
+
void BUInfo::_InitTransforms() const {
int n_intervals = chain_intvl.size() / 2;
for(int intvl_idx = 0; intvl_idx < n_intervals; ++intvl_idx) {
@@ -223,19 +230,9 @@ void BUInfo::_InitTransforms() const {
}
transforms_.push_back(transforms);
}
-}
-
-ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
- const ost::io::MMCifInfoBioUnit& bu) {
- BUInfo bu_info(bu);
- return CreateBU(asu, bu_info);
-}
-ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
- const BUInfo& bu_info) {
- ost::mol::EntityHandle ent = ost::mol::CreateEntity();
- ent.SetName(asu.GetName());
- ost::mol::XCSEditor ed = ent.EditXCS(mol::BUFFERED_EDIT);
+ // get bu chain names
+ /////////////////////
// For chain naming. First copy with transformation: 2.<au_cname>, second
// 3.<au_cname> etc.
@@ -246,25 +243,13 @@ ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
// track of this as there can only be one.
std::set<String> au_chain_copies;
- const std::vector<std::vector<String> >& au_chains = bu_info.GetAUChains();
- const std::vector<std::vector<geom::Mat4> >& transforms =
- bu_info.GetTransformations();
-
- for(uint chain_intvl = 0; chain_intvl < au_chains.size(); ++chain_intvl) {
- if(au_chains[chain_intvl].empty()) continue;
- // derive all bonds related to that chain_intvl
- // potentially also interchain bonds
- std::stringstream query_ss;
- query_ss << "cname=" << mol::QueryQuoteName(au_chains[chain_intvl][0]);
- for(uint i = 1; i < au_chains[chain_intvl].size(); ++i) {
- query_ss << ',' << mol::QueryQuoteName(au_chains[chain_intvl][i]);
- }
- ost::mol::EntityView asu_view = asu.Select(query_ss.str());
- const ost::mol::BondHandleList& bond_list = asu_view.GetBondList();
-
+ for(uint chain_intvl = 0; chain_intvl < au_chains_.size(); ++chain_intvl) {
+ bu_chains_.push_back(std::vector<std::vector<String> >());
+ if(au_chains_[chain_intvl].empty()) continue;
// process all transformations
- for(uint t_idx = 0; t_idx < transforms[chain_intvl].size(); ++t_idx) {
- const geom::Mat4& m = transforms[chain_intvl][t_idx];
+ for(uint t_idx = 0; t_idx < transforms_[chain_intvl].size(); ++t_idx) {
+ bu_chains_.back().push_back(std::vector<String>());
+ const geom::Mat4& m = transforms_[chain_intvl][t_idx];
// check if m is identity matrix => no transformation applied
bool is_identity = true;
geom::Mat4 identity_matrix = geom::Mat4::Identity();
@@ -277,11 +262,8 @@ ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
}
}
- // key: au_at.GetHashCode, value: bu_at
- // required for bond buildup in the end
- std::map<long, AtomHandle> atom_mapper;
- for(uint c_idx = 0; c_idx < au_chains[chain_intvl].size(); ++c_idx) {
- String au_cname = au_chains[chain_intvl][c_idx];
+ for(uint c_idx = 0; c_idx < au_chains_[chain_intvl].size(); ++c_idx) {
+ String au_cname = au_chains_[chain_intvl][c_idx];
std::stringstream bu_cname_ss;
if(is_identity && au_chain_copies.find(au_cname) == au_chain_copies.end()) {
@@ -304,17 +286,66 @@ ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
bu_cname_ss << chain_counter[au_cname] << '.' << au_cname;
chain_counter[au_cname] += 1;
}
+ bu_chains_.back().back().push_back(bu_cname_ss.str());
+ }
+ }
+ }
+}
+
+ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
+ const ost::io::MMCifInfoBioUnit& bu) {
+ BUInfo bu_info(bu);
+ return CreateBU(asu, bu_info);
+}
+
+ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
+ const BUInfo& bu_info) {
+ ost::mol::EntityHandle ent = ost::mol::CreateEntity();
+ ent.SetName(asu.GetName());
+ ost::mol::XCSEditor ed = ent.EditXCS(mol::BUFFERED_EDIT);
+
+ const std::vector<std::vector<String> >& au_chains = bu_info.GetAUChains();
+ const std::vector<std::vector<geom::Mat4> >& transforms =
+ bu_info.GetTransformations();
+ const std::vector<std::vector<std::vector<String> > >& bu_chains =
+ bu_info.GetBUChains();
+
+ for(uint chain_intvl = 0; chain_intvl < au_chains.size(); ++chain_intvl) {
+ if(au_chains[chain_intvl].empty()) continue;
+
+ // check if all chains from the interval are present in AU
+ for(uint c_idx = 0; c_idx < au_chains[chain_intvl].size(); ++c_idx) {
+ String au_cname = au_chains[chain_intvl][c_idx];
+ ost::mol::ChainHandle asu_ch = asu.FindChain(au_cname);
+ if(!asu_ch.IsValid()) {
+ std::stringstream ss;
+ ss << "Cannot construct biounit with missing asu chain "<<au_cname<<".";
+ throw ost::Error(ss.str());
+ }
+ }
+
+ // derive all bonds related to that chain_intvl
+ // potentially also interchain bonds
+ std::stringstream query_ss;
+ query_ss << "cname=" << mol::QueryQuoteName(au_chains[chain_intvl][0]);
+ for(uint i = 1; i < au_chains[chain_intvl].size(); ++i) {
+ query_ss << ',' << mol::QueryQuoteName(au_chains[chain_intvl][i]);
+ }
+ ost::mol::EntityView asu_view = asu.Select(query_ss.str());
+ const ost::mol::BondHandleList& bond_list = asu_view.GetBondList();
+
+ // process all transformations
+ for(uint t_idx = 0; t_idx < transforms[chain_intvl].size(); ++t_idx) {
+ const geom::Mat4& m = transforms[chain_intvl][t_idx];
+
+ // key: au_at.GetHashCode, value: bu_at
+ // required for bond buildup in the end
+ std::map<long, AtomHandle> atom_mapper;
+ for(uint c_idx = 0; c_idx < au_chains[chain_intvl].size(); ++c_idx) {
+ String au_cname = au_chains[chain_intvl][c_idx];
ost::mol::ChainHandle asu_ch = asu.FindChain(au_cname);
- if(!asu_ch.IsValid()) {
- std::stringstream ss;
- ss << "Cannot construct biounit with asu chain "<<au_cname;
- ss << ". Specified interval only has: " <<au_chains[chain_intvl][0];
- for(uint i = 1; i < au_chains[chain_intvl].size(); ++i) {
- ss << ',' << au_chains[chain_intvl][i];
- }
- throw ost::Error(ss.str());
- }
- ost::mol::ChainHandle bu_ch = ed.InsertChain(bu_cname_ss.str());
+ String bu_cname = bu_chains[chain_intvl][t_idx][c_idx];
+ ost::mol::ChainHandle bu_ch = ed.InsertChain(bu_cname);
ed.SetChainType(bu_ch, asu_ch.GetType());
ost::mol::ResidueHandleList au_res_list = asu_ch.GetResidueList();
for(auto res_it = au_res_list.begin();
@@ -347,7 +378,6 @@ ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
atom_mapper[it->GetSecond().GetHashCode()],
it->GetBondOrder());
}
-
}
}
return ent;
diff --git a/modules/mol/alg/src/biounit.hh b/modules/mol/alg/src/biounit.hh
index 3af0483e19bb5fa5afe816d93ebdd8a919613861..9df52c78e83ef0df2e6eddfd0698867cebbfa748 100644
--- a/modules/mol/alg/src/biounit.hh
+++ b/modules/mol/alg/src/biounit.hh
@@ -42,6 +42,8 @@ struct BUInfo {
const std::vector<std::vector<geom::Mat4> >& GetTransformations() const;
+ const std::vector<std::vector<std::vector<String> > >& GetBUChains() const;
+
void _InitTransforms() const;
std::vector<String> au_chains;
@@ -52,6 +54,7 @@ struct BUInfo {
private:
mutable std::vector<std::vector<String> > au_chains_;
mutable std::vector<std::vector<geom::Mat4> > transforms_;
+ mutable std::vector<std::vector<std::vector<String> > > bu_chains_;
};
ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
diff --git a/modules/mol/alg/src/distance_rmsd_test.cc b/modules/mol/alg/src/distance_rmsd_test.cc
index 6bb500e36eb34a398272141a229807dfa81b3150..95d09e0620636bb62b9c0e902a87165ddb0f38c5 100644
--- a/modules/mol/alg/src/distance_rmsd_test.cc
+++ b/modules/mol/alg/src/distance_rmsd_test.cc
@@ -129,8 +129,17 @@ void fill_values(const GlobalRDMap& glob_dist_list,
rnum_one = i->first;
res_positions_one = positions.find(rnum_one);
if(res_positions_one == positions.end()){
- //this residue is missing, so we give it the full penalty
- drmsd_values[rnum_one] = std::make_pair(i->second.size()*squared_cap_distance,i->second.size());
+ // this residue is missing, count how many interactions there are
+ // towards residues that fulfill sequence separation threshold
+ int n = 0;
+ for(ResidueRDMap::const_iterator j = i->second.begin(); j != i->second.end(); ++j){
+ //check sequence separation
+ rnum_two = j->first.second.GetResNum();
+ if(std::abs(rnum_one.GetNum() - rnum_two.GetNum()) > sequence_separation){
+ ++n;
+ }
+ }
+ drmsd_values[rnum_one] = std::make_pair(n*squared_cap_distance,n);
continue;
}
diff --git a/modules/mol/alg/src/lddt.cc b/modules/mol/alg/src/lddt.cc
index 4b913efdb6a90b111681ba8385640ff26410e261..e76621b05aa39c9afc9ea7f2160a592dddd6b1f2 100644
--- a/modules/mol/alg/src/lddt.cc
+++ b/modules/mol/alg/src/lddt.cc
@@ -135,8 +135,8 @@ CompoundLibPtr load_compound_lib(const String& custom_path)
"look for compounds.chemlib in the current working directory" << std::endl;
} else {
fs::path path_and_exe(exe_path);
- fs::path path_only=path_and_exe.branch_path();
- fs::path share_path = path_only.branch_path();
+ fs::path path_only=path_and_exe.parent_path();
+ fs::path share_path = path_only.parent_path();
share_path = share_path / "share" / "openstructure" / "compounds.chemlib";
String share_path_string=BFPathToString(share_path);
diff --git a/modules/mol/alg/src/molck.hh b/modules/mol/alg/src/molck.hh
index 145171b8e88b5c35111a47366c0f0d3a996cfcbe..fc7f140ceea1cf2c6f9a5f9c19de4bb0386050e2 100644
--- a/modules/mol/alg/src/molck.hh
+++ b/modules/mol/alg/src/molck.hh
@@ -45,7 +45,7 @@ struct MolckSettings{
bool map_nonstd_res;
bool assign_elem;
- MolckSettings(bool init_rm_unk_atoms=false,
+ MolckSettings(bool init_rm_unk_atoms=true,
bool init_rm_non_std=false,
bool init_rm_hyd_atoms=true,
bool init_rm_oxt_atoms=false,
@@ -65,7 +65,6 @@ struct MolckSettings{
public:
std::string ToString(){
std::string rep = "MolckSettings(rm_unk_atoms=" + BoolToString(rm_unk_atoms) +
- ", rm_unk_atoms=" + BoolToString(rm_unk_atoms) +
", rm_non_std=" + BoolToString(rm_non_std) +
", rm_hyd_atoms=" + BoolToString(rm_hyd_atoms) +
", rm_oxt_atoms=" + BoolToString(rm_oxt_atoms) +
diff --git a/modules/mol/alg/tests/CMakeLists.txt b/modules/mol/alg/tests/CMakeLists.txt
index e21f0746812554f0b3a6e33145efbd7eb3d9e254..319e86fe85d13348ac0ec6758c9d3b607608295e 100644
--- a/modules/mol/alg/tests/CMakeLists.txt
+++ b/modules/mol/alg/tests/CMakeLists.txt
@@ -21,7 +21,9 @@ if (COMPOUND_LIB)
list(APPEND OST_MOL_ALG_UNIT_TESTS test_qsscoring.py
test_nonstandard.py
test_chain_mapping.py
- test_ligand_scoring.py)
+ test_ligand_scoring.py
+ test_scoring.py
+ test_scoring_base.py)
endif()
ost_unittest(MODULE mol_alg SOURCES "${OST_MOL_ALG_UNIT_TESTS}" LINK ost_io)
diff --git a/modules/mol/alg/tests/test_biounit.py b/modules/mol/alg/tests/test_biounit.py
index 3ca6aced5707830247ffcc9f8dcd986935cf20b6..6c15f7487dcf5cb1affa36c00323b204eba355ee 100644
--- a/modules/mol/alg/tests/test_biounit.py
+++ b/modules/mol/alg/tests/test_biounit.py
@@ -29,6 +29,13 @@ class TestBioUnit(unittest.TestCase):
self.assertEqual(len(transformations[0]), 2)
self.assertEqual(transformations[0][0], geom.Mat4()) # identity
+ # check whether we can extract the expected chain names of the
+ # resulting biounit
+ self.assertEqual(bu_info.GetBUChains(),
+ [[["1.A", "1.B", "1.C", "1.D", "1.E", "1.F"],
+ ["2.A", "2.B", "2.C", "2.D", "2.E", "2.F"]]])
+
+
# reconstruct biounit
bu = mol.alg.CreateBU(ent, bu_info)
self.assertEqual([ch.GetName() for ch in bu.chains],
diff --git a/modules/mol/alg/tests/test_chain_mapping.py b/modules/mol/alg/tests/test_chain_mapping.py
index b71676b2681d6c2711a7d85789b1023bb1348683..ab4f85d89e44682a47776bc5da8ad82c42acc9f4 100644
--- a/modules/mol/alg/tests/test_chain_mapping.py
+++ b/modules/mol/alg/tests/test_chain_mapping.py
@@ -63,15 +63,6 @@ class TestChainMapper(unittest.TestCase):
self.assertEqual(str(mapper.polynuc_seqs[0]), str(nuc_s_one))
self.assertEqual(str(mapper.polynuc_seqs[1]), str(nuc_s_two))
- for s in mapper.polypep_seqs:
- self.assertTrue(s.HasAttachedView())
- for s in mapper.polynuc_seqs:
- self.assertTrue(s.HasAttachedView())
- self.assertTrue(_CompareViews(mapper.polypep_seqs[0].GetAttachedView(), pep_view_one))
- self.assertTrue(_CompareViews(mapper.polypep_seqs[1].GetAttachedView(), pep_view_two))
- self.assertTrue(_CompareViews(mapper.polynuc_seqs[0].GetAttachedView(), nuc_view_one))
- self.assertTrue(_CompareViews(mapper.polynuc_seqs[1].GetAttachedView(), nuc_view_two))
-
# peptide sequences should be in the same group, the nucleotides not
self.assertEqual(len(mapper.chem_group_alignments), 3)
self.assertEqual(len(mapper.chem_groups), 3)
@@ -89,33 +80,20 @@ class TestChainMapper(unittest.TestCase):
self.assertEqual(str(mapper.chem_group_ref_seqs[0]), str(pep_s_one))
self.assertEqual(str(mapper.chem_group_ref_seqs[1]), str(nuc_s_one))
self.assertEqual(str(mapper.chem_group_ref_seqs[2]), str(nuc_s_two))
- for s in mapper.chem_group_ref_seqs:
- self.assertTrue(s.HasAttachedView())
- self.assertTrue(_CompareViews(mapper.chem_group_ref_seqs[0].GetAttachedView(), pep_view_one))
- self.assertTrue(_CompareViews(mapper.chem_group_ref_seqs[1].GetAttachedView(), nuc_view_one))
- self.assertTrue(_CompareViews(mapper.chem_group_ref_seqs[2].GetAttachedView(), nuc_view_two))
# check chem_group_alignments attribute
self.assertEqual(len(mapper.chem_group_alignments), 3)
- self.assertEqual(mapper.chem_group_alignments[0].GetCount(), 2)
- self.assertEqual(mapper.chem_group_alignments[1].GetCount(), 1)
- self.assertEqual(mapper.chem_group_alignments[2].GetCount(), 1)
- s0 = mapper.chem_group_alignments[0].GetSequence(0)
- s1 = mapper.chem_group_alignments[0].GetSequence(1)
+ self.assertEqual(mapper.chem_group_alignments[0].GetCount(), 3)
+ self.assertEqual(mapper.chem_group_alignments[1].GetCount(), 2)
+ self.assertEqual(mapper.chem_group_alignments[2].GetCount(), 2)
+ s0 = mapper.chem_group_alignments[0].GetSequence(1)
+ s1 = mapper.chem_group_alignments[0].GetSequence(2)
self.assertEqual(s0.GetGaplessString(), str(pep_s_one))
self.assertEqual(s1.GetGaplessString(), str(pep_s_two))
- s0 = mapper.chem_group_alignments[1].GetSequence(0)
+ s0 = mapper.chem_group_alignments[1].GetSequence(1)
self.assertEqual(s0.GetGaplessString(), str(nuc_s_one))
- s0 = mapper.chem_group_alignments[2].GetSequence(0)
+ s0 = mapper.chem_group_alignments[2].GetSequence(1)
self.assertEqual(s0.GetGaplessString(), str(nuc_s_two))
- self.assertTrue(mapper.chem_group_alignments[0].GetSequence(0).HasAttachedView())
- self.assertTrue(mapper.chem_group_alignments[0].GetSequence(1).HasAttachedView())
- self.assertTrue(mapper.chem_group_alignments[1].GetSequence(0).HasAttachedView())
- self.assertTrue(mapper.chem_group_alignments[2].GetSequence(0).HasAttachedView())
- self.assertTrue(_CompareViews(mapper.chem_group_alignments[0].GetSequence(0).GetAttachedView(), pep_view_one))
- self.assertTrue(_CompareViews(mapper.chem_group_alignments[0].GetSequence(1).GetAttachedView(), pep_view_two))
- self.assertTrue(_CompareViews(mapper.chem_group_alignments[1].GetSequence(0).GetAttachedView(), nuc_view_one))
- self.assertTrue(_CompareViews(mapper.chem_group_alignments[2].GetSequence(0).GetAttachedView(), nuc_view_two))
# ensure that error is triggered if there are insertion codes
# and resnum_alignments are enabled
@@ -198,7 +176,7 @@ class TestChainMapper(unittest.TestCase):
mapper = ChainMapper(ref)
- chem_mapping, alns, mdl_view = mapper.GetChemMapping(mdl)
+ chem_mapping, alns, mdl_chains_without_chem_mapping, mdl_view = mapper.GetChemMapping(mdl)
self.assertEqual(len(mapper.chem_groups), 3)
self.assertEqual(len(chem_mapping), len(mapper.chem_groups))
@@ -218,18 +196,17 @@ class TestChainMapper(unittest.TestCase):
self.assertEqual(alns[2][0].GetSequence(0).GetGaplessString(), str(ref_nuc_s_two))
self.assertEqual(alns[2][0].GetSequence(1).GetGaplessString(), str(mdl_nuc_s_one))
- self.assertTrue(alns[0][0].GetSequence(0).HasAttachedView())
- self.assertTrue(alns[0][0].GetSequence(1).HasAttachedView())
- self.assertTrue(alns[0][1].GetSequence(0).HasAttachedView())
- self.assertTrue(alns[0][1].GetSequence(1).HasAttachedView())
- self.assertTrue(alns[2][0].GetSequence(0).HasAttachedView())
- self.assertTrue(alns[2][0].GetSequence(1).HasAttachedView())
- self.assertTrue(_CompareViews(alns[0][0].GetSequence(0).GetAttachedView(),ref_pep_view_one))
- self.assertTrue(_CompareViews(alns[0][0].GetSequence(1).GetAttachedView(),mdl_pep_view_one))
- self.assertTrue(_CompareViews(alns[0][1].GetSequence(0).GetAttachedView(),ref_pep_view_one))
- self.assertTrue(_CompareViews(alns[0][1].GetSequence(1).GetAttachedView(),mdl_pep_view_two))
- self.assertTrue(_CompareViews(alns[2][0].GetSequence(0).GetAttachedView(),ref_nuc_view_two))
- self.assertTrue(_CompareViews(alns[2][0].GetSequence(1).GetAttachedView(),mdl_nuc_view_one))
+ # test for unmapped mdl chains, i.e. chains in the mdl that are not
+ # present in ref
+ mdl = _LoadFile("mdl_different_chain_mdl.pdb")
+ ref = _LoadFile("mdl_different_chain_ref.pdb")
+ mapper = ChainMapper(ref)
+ chem_mapping, alns, mdl_chains_without_chem_mapping, mdl_view = mapper.GetChemMapping(mdl)
+ self.assertTrue(len(mdl_chains_without_chem_mapping)==0)
+
+ mapper = ChainMapper(ref, mdl_map_pep_seqid_thr=70)
+ chem_mapping, alns, mdl_chains_without_chem_mapping, mdl_view = mapper.GetChemMapping(mdl)
+ self.assertEqual(mdl_chains_without_chem_mapping, ["A"])
def test_chain_mapping(self):
ref = _LoadFile("3l1p.1.pdb")
@@ -243,10 +220,6 @@ class TestChainMapper(unittest.TestCase):
naive_lddt_res = mapper.GetlDDTMapping(mdl, strategy="naive")
self.assertEqual(naive_lddt_res.mapping, [['X', 'Y'],[None],['Z']])
- # the "fast" strategy produces actually a suboptimal mapping in this case...
- greedy_lddt_res = mapper.GetlDDTMapping(mdl, strategy="greedy_fast")
- self.assertEqual(greedy_lddt_res.mapping, [['Y', 'X'],[None],['Z']])
-
greedy_lddt_res = mapper.GetlDDTMapping(mdl, strategy="greedy_full")
self.assertEqual(greedy_lddt_res.mapping, [['X', 'Y'],[None],['Z']])
@@ -261,9 +234,6 @@ class TestChainMapper(unittest.TestCase):
naive_qsscore_res = mapper.GetQSScoreMapping(mdl, strategy="naive")
self.assertEqual(naive_qsscore_res.mapping, [['X', 'Y'],[None],['Z']])
- greedy_qsscore_res = mapper.GetQSScoreMapping(mdl, strategy="greedy_fast")
- self.assertEqual(naive_qsscore_res.mapping, [['X', 'Y'],[None],['Z']])
-
greedy_qsscore_res = mapper.GetQSScoreMapping(mdl, strategy="greedy_full")
self.assertEqual(naive_qsscore_res.mapping, [['X', 'Y'],[None],['Z']])
@@ -284,9 +254,17 @@ class TestChainMapper(unittest.TestCase):
greedy_rigid_res = mapper.GetRMSDMapping(mdl, strategy="greedy_single")
self.assertEqual(greedy_rigid_res.mapping, [['X', 'Y'],[None],['Z']])
+ greedy_rigid_res = mapper.GetRMSDMapping(mdl, strategy="greedy_single_centroid")
+ self.assertEqual(greedy_rigid_res.mapping, [['X', 'Y'],[None],['Z']])
+
heuristic_rigid_res = mapper.GetRMSDMapping(mdl, strategy="heuristic")
self.assertEqual(heuristic_rigid_res.mapping, [['X', 'Y'],[None],['Z']])
+
+ # alphafold multimer mapping
+ afm_res = mapper.GetAFMMapping(mdl)
+ self.assertEqual(afm_res.mapping, [['X', 'Y'],[None],['Z']])
+
# the default chain mapping
default_res = mapper.GetMapping(mdl)
@@ -343,7 +321,7 @@ class TestChainMapper(unittest.TestCase):
self.assertTrue(mdl_s is not None)
self.assertEqual(ref_s_type, mdl_s_type)
- aln = mapper.Align(ref_s, mdl_s, ref_s_type)
+ aln = mapper.NWAlign(ref_s, mdl_s, ref_s_type)
self.assertEqual(ref_aln.GetSequence(0).GetName(),
aln.GetSequence(0).GetName())
self.assertEqual(ref_aln.GetSequence(1).GetName(),
@@ -403,6 +381,89 @@ class TestChainMapper(unittest.TestCase):
for ref_ch, mdl_ch in repr_mapping.items():
self.assertEqual(mdl_ch, flat_mapping[ref_ch])
+ def test_resnum_aln_mapping(self):
+ ref = _LoadFile("3l1p.1.pdb")
+ mdl = _LoadFile("3l1p.1_model.pdb")
+ mapper = ChainMapper(ref, resnum_alignments=True)
+
+ # Again, no in depth testing. Its only about checking if residue number
+ # alignments run through
+
+ # lDDT based chain mappings
+ naive_lddt_res = mapper.GetlDDTMapping(mdl, strategy="naive")
+ self.assertEqual(naive_lddt_res.mapping, [['X', 'Y'],[None],['Z']])
+
+ def test_seqres(self):
+ ref = _LoadFile("3l1p.1.pdb")
+ mdl = _LoadFile("3l1p.1_model.pdb")
+
+ seqres = seq.CreateSequenceList()
+ seqres.AddSequence(seq.CreateSequence("1", "GAMDMKALQKELEQFAKLLKQKRITLGYTQA"
+ "DVGLTLGVLFGKVFSQTTISRFEALQLSLKN"
+ "MSKLRPLLEKWVEEADNNENLQEISKSETLV"
+ "QARKRKRTSIENRVRWSLETMFLKSPKPSLQ"
+ "QITHIANQLGLEKDVVRVWFSNRRQKGKRSS"))
+ seqres.AddSequence(seq.CreateSequence("2", "TCCACATTTGAAAGGCAAATGGA"))
+ seqres.AddSequence(seq.CreateSequence("3", "ATCCATTTGCCTTTCAAATGTGG"))
+ trg_seqres_mapping = {"A": "1",
+ "B": "1",
+ "C": "2",
+ "D": "3"}
+
+ mapper = ChainMapper(ref, resnum_alignments=True,
+ seqres = seqres,
+ trg_seqres_mapping = trg_seqres_mapping)
+
+ self.assertEqual(mapper.chem_groups, [["A","B"], ["C"], ["D"]])
+
+ # check a full chain mapping run
+ naive_lddt_res = mapper.GetlDDTMapping(mdl, strategy="naive")
+ self.assertEqual(naive_lddt_res.mapping, [['X', 'Y'],[None],['Z']])
+
+ # check if errors are raised for input checks
+ with self.assertRaises(RuntimeError):
+ ChainMapper(ref, seqres=seqres)
+
+ with self.assertRaises(RuntimeError):
+ ChainMapper(ref, trg_seqres_mapping=trg_seqres_mapping)
+
+ seqres_duplicate = seq.CreateSequenceList()
+ seqres_duplicate.AddSequence(seq.CreateSequence("1", "GAMDMKALQKELEQFAKLLKQKRITLGYTQA"
+ "DVGLTLGVLFGKVFSQTTISRFEALQLSLKN"
+ "MSKLRPLLEKWVEEADNNENLQEISKSETLV"
+ "QARKRKRTSIENRVRWSLETMFLKSPKPSLQ"
+ "QITHIANQLGLEKDVVRVWFSNRRQKGKRSS"))
+ seqres_duplicate.AddSequence(seq.CreateSequence("2", "TCCACATTTGAAAGGCAAATGGA"))
+ seqres_duplicate.AddSequence(seq.CreateSequence("3", "ATCCATTTGCCTTTCAAATGTGG"))
+ seqres_duplicate.AddSequence(seq.CreateSequence("3", "ATCCATTTGCCTTTCAAATGTGG"))
+
+ with self.assertRaises(RuntimeError):
+ ChainMapper(ref, seqres=seqres_duplicate,
+ trg_seqres_mapping=trg_seqres_mapping,
+ resnum_alignments=True)
+
+ trg_seqres_mapping_incomplete = {"A": "1",
+ "B": "1",
+ "C": "2"}
+
+
+ with self.assertRaises(RuntimeError):
+ ChainMapper(ref, seqres=seqres,
+ trg_seqres_mapping=trg_seqres_mapping_incomplete,
+ resnum_alignments=True)
+
+
+ # check if exact matches are enforced
+ ref.residues[0].SetOneLetterCode('X')
+ mapper = ChainMapper(ref, resnum_alignments=True,
+ seqres = seqres,
+ trg_seqres_mapping = trg_seqres_mapping)
+
+ self.assertRaises(RuntimeError, mapper._ComputeChemGroups)
+
+
+
+
def test_misc(self):
# check for triggered error when no chain fulfills length threshold
diff --git a/modules/mol/alg/tests/test_lddt.py b/modules/mol/alg/tests/test_lddt.py
index 755717f597606579b816e15b8afac3b6e120860c..1f0bc542f75d13e7a29074fd5400848b43a51ef4 100644
--- a/modules/mol/alg/tests/test_lddt.py
+++ b/modules/mol/alg/tests/test_lddt.py
@@ -234,8 +234,51 @@ class TestlDDT(unittest.TestCase):
# this value is just blindly copied in without checking whether it makes
# any sense... it's sole purpose is to trigger the respective flag
# in lDDT computation
- self.assertEqual(lDDT, 0.6171511842396518)
+ self.assertAlmostEqual(lDDT, 0.6171511842396518, places=5)
+ def test_drmsd(self):
+
+ # do 7SGN
+ model = _LoadFile("7SGN_C_model.pdb")
+ target = _LoadFile("7SGN_C_target.pdb")
+
+ lddt_scorer = lDDTScorer(target)
+ drmsd, per_res_drmsd = lddt_scorer.DRMSD(model)
+
+ dl = mol.alg.CreateDistanceList(target.CreateFullView(), 15.0)
+ classic_score = mol.alg.DRMSD(model.CreateFullView(), dl)
+ classic_per_res_scores = list()
+ for r in model.residues:
+ if r.HasProp("localdrmsd"):
+ classic_per_res_scores.append(r.GetFloatProp("localdrmsd"))
+ else:
+ classic_per_res_scores.append(None)
+
+ self.assertAlmostEqual(drmsd, classic_score, 5)
+ for a,b in zip(per_res_drmsd, classic_per_res_scores):
+ self.assertAlmostEqual(a,b,5)
+
+ # do 7W1F_B
+ model = _LoadFile("7W1F_B_model.pdb")
+ target = _LoadFile("7W1F_B_target.pdb")
+
+ # do awesome implementation
+ scorer = lDDTScorer(target)
+ drmsd, per_res_drmsd = scorer.DRMSD(model)
+
+ # do reference implementation
+ dl = mol.alg.CreateDistanceList(target.CreateFullView(), 15.0)
+ classic_score = mol.alg.DRMSD(model.CreateFullView(), dl)
+ classic_per_res_scores = list()
+ for r in model.residues:
+ if r.HasProp("localdrmsd"):
+ classic_per_res_scores.append(r.GetFloatProp("localdrmsd"))
+ else:
+ classic_per_res_scores.append(None)
+
+ self.assertAlmostEqual(drmsd, classic_score, 5)
+ for a,b in zip(per_res_drmsd, classic_per_res_scores):
+ self.assertAlmostEqual(a,b,5)
class TestlDDTBS(unittest.TestCase):
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index 435af94d526ecefea9a27866523215a2b15112e6..56f23f3c2d37631b689623084142929429076616 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -4,10 +4,11 @@ from functools import lru_cache
import numpy as np
import ost
-from ost import io, mol, geom, conop
+from ost import io, mol, geom, conop, seq
# check if we can import: fails if numpy or scipy not available
try:
from ost.mol.alg.ligand_scoring_base import *
+ from ost.mol.alg import scoring_base
from ost.mol.alg import ligand_scoring_base
from ost.mol.alg import ligand_scoring_scrmsd
from ost.mol.alg import ligand_scoring_lddtpli
@@ -56,10 +57,10 @@ class TestLigandScoringFancy(unittest.TestCase):
"""Test that we can extract ligands from mmCIF files.
"""
# they're extracted in the MMCIFPrep function actually
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
- extract_nonpoly=True)
- mdl, mdl_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"),
- extract_nonpoly=True)
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly=True)
+ mdl, mdl_lig = scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"),
+ extract_nonpoly=True)
sc = LigandScorer(mdl, trg, mdl_lig, trg_lig)
@@ -85,9 +86,9 @@ class TestLigandScoringFancy(unittest.TestCase):
io.SaveEntity(lig_ent, "%s_ligand_%d.sdf" % (prefix, lig_num))
lig_num += 1
"""
- mdl = ligand_scoring_base.PDBPrep(_GetTestfilePath("P84080_model_02_nolig.pdb"))
+ mdl = scoring_base.PDBPrep(_GetTestfilePath("P84080_model_02_nolig.pdb"))
mdl_ligs = [_LoadEntity("P84080_model_02_ligand_0.sdf")]
- trg = ligand_scoring_base.PDBPrep(_GetTestfilePath("1r8q_protein.pdb.gz"))
+ trg = scoring_base.PDBPrep(_GetTestfilePath("1r8q_protein.pdb.gz"))
trg_ligs = [_LoadEntity("1r8q_ligand_%d.sdf" % i) for i in range(7)]
# Pass entities
@@ -112,9 +113,9 @@ class TestLigandScoringFancy(unittest.TestCase):
"""Test that we reject input if multiple ligands with the same chain
name/residue number are given.
"""
- mdl = ligand_scoring_base.PDBPrep(_GetTestfilePath("P84080_model_02_nolig.pdb"))
+ mdl = scoring_base.PDBPrep(_GetTestfilePath("P84080_model_02_nolig.pdb"))
mdl_ligs = [_LoadEntity("P84080_model_02_ligand_0.sdf")]
- trg = ligand_scoring_base.PDBPrep(_GetTestfilePath("1r8q_protein.pdb.gz"))
+ trg = scoring_base.PDBPrep(_GetTestfilePath("1r8q_protein.pdb.gz"))
trg_ligs = [_LoadEntity("1r8q_ligand_%d.sdf" % i) for i in range(7)]
# Reject identical model ligands
@@ -241,9 +242,9 @@ class TestLigandScoringFancy(unittest.TestCase):
def test_compute_rmsd_scores(self):
"""Test that _compute_scores works.
"""
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
- extract_nonpoly=True)
- mdl = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"))
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly=True)
+ mdl = scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"))
mdl_lig = io.LoadEntity(os.path.join('testfiles', "P84080_model_02_ligand_0.sdf"))
sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, [mdl_lig], trg_lig)
@@ -260,10 +261,10 @@ class TestLigandScoringFancy(unittest.TestCase):
[np.nan]]), decimal=5)
def test_compute_lddtpli_scores(self):
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
- extract_nonpoly=True)
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly=True)
- mdl = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"))
+ mdl = scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"))
mdl_lig = io.LoadEntity(os.path.join('testfiles', "P84080_model_02_ligand_0.sdf"))
@@ -367,10 +368,10 @@ class TestLigandScoringFancy(unittest.TestCase):
lig.GetAtomCount()), 5)
def test_assignment(self):
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
- extract_nonpoly = True)
- mdl, mdl_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"),
- extract_nonpoly = True)
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly = True)
+ mdl, mdl_lig = scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"),
+ extract_nonpoly = True)
sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, mdl_lig, trg_lig)
self.assertEqual(sc.assignment, [(1, 0)])
@@ -381,10 +382,10 @@ class TestLigandScoringFancy(unittest.TestCase):
"""Test that the scores are computed correctly
"""
# 4C0A has more ligands
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
extract_nonpoly = True)
- trg_4c0a, trg_4c0a_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("4c0a.cif.gz"),
+ trg_4c0a, trg_4c0a_lig = scoring_base.MMCIFPrep(_GetTestfilePath("4c0a.cif.gz"),
extract_nonpoly = True)
sc = ligand_scoring_scrmsd.SCRMSDScorer(trg, trg_4c0a, trg_lig, trg_4c0a_lig)
expected_keys = {"J", "F"}
@@ -411,11 +412,11 @@ class TestLigandScoringFancy(unittest.TestCase):
"""Test that the scores are computed correctly
"""
# 4C0A has more ligands
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
- extract_nonpoly = True)
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly = True)
- trg_4c0a, trg_4c0a_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("4c0a.cif.gz"),
- extract_nonpoly = True)
+ trg_4c0a, trg_4c0a_lig = scoring_base.MMCIFPrep(_GetTestfilePath("4c0a.cif.gz"),
+ extract_nonpoly = True)
sc = ligand_scoring_lddtpli.LDDTPLIScorer(trg, trg_4c0a, trg_lig, trg_4c0a_lig,
add_mdl_contacts=False,
@@ -458,8 +459,8 @@ class TestLigandScoringFancy(unittest.TestCase):
other ligands, peptides and short oligomers into account for superposition.
When that's the case this test should be adapter
"""
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1SSP.cif.gz"),
- extract_nonpoly=True)
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1SSP.cif.gz"),
+ extract_nonpoly=True)
sc = ligand_scoring_scrmsd.SCRMSDScorer(trg, trg, trg_lig, trg_lig)
expected_bs_ref_res = ['C.GLY62', 'C.GLN63', 'C.ASP64', 'C.PRO65', 'C.TYR66', 'C.CYS76', 'C.PHE77', 'C.ASN123', 'C.HIS187']
@@ -502,9 +503,9 @@ class TestLigandScoringFancy(unittest.TestCase):
the ligand RET was wrongly assigned to short copies of OLA that float
around and yielded higher scores.
Here we test that this is resolved correctly."""
- mdl = ligand_scoring_base.PDBPrep(_GetTestfilePath("6jyf_mdl.pdb"))
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("6jyf_trg.cif"),
- extract_nonpoly=True)
+ mdl = scoring_base.PDBPrep(_GetTestfilePath("6jyf_mdl.pdb"))
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("6jyf_trg.cif"),
+ extract_nonpoly=True)
mdl_lig = _LoadEntity("6jyf_RET_pred.sdf")
mdl_lig_full = _LoadEntity("6jyf_RET_pred_complete.sdf")
@@ -604,8 +605,8 @@ class TestLigandScoringFancy(unittest.TestCase):
trg = _LoadMMCIF("1r8q.cif.gz").Copy()
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
- extract_nonpoly=True)
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly=True)
mdl = trg.Copy()
mdl_lig = [l.Copy() for l in trg_lig]
@@ -653,28 +654,28 @@ class TestLigandScoringFancy(unittest.TestCase):
def test_no_lddt_pli_contact(self):
"""
- Test behaviour where a binding site has no lDDT-PLI contacts.
+ Test behaviour where a binding site has no LDDT-PLI contacts.
We give two copies of the target ligand which have binding site atoms
within radius=5A but no atoms at 4A. We set lddt_pli_radius=4 so that
- there are no contacts for the lDDT-PLI computation, and lDDT is None.
+ there are no contacts for the LDDT-PLI computation, and LDDT is None.
We check that:
- - We don't get an lDDT-PLI assignment
+ - We don't get an LDDT-PLI assignment
- Both target ligands are unassigned and have the
- We get an RMSD assignment
- The second copy of the target and model ligands ensure that the
- disambiguation code (which checks for the best lDDT-PLI when 2 RMSDs
- are identical) works in this case (where there is no lDDT-PLI to
+ disambiguation code (which checks for the best LDDT-PLI when 2 RMSDs
+ are identical) works in this case (where there is no LDDT-PLI to
disambiguate the RMSDs).
- - We get lDDT-PLI = None with RMSD assignment
+ - We get LDDT-PLI = None with RMSD assignment
"""
- trg = ligand_scoring_base.PDBPrep(_GetTestfilePath("T1118v1.pdb"))
+ trg = scoring_base.PDBPrep(_GetTestfilePath("T1118v1.pdb"))
trg_lig = _LoadEntity("T1118v1_001.sdf")
- mdl = ligand_scoring_base.PDBPrep(_GetTestfilePath("T1118v1LG035_1.pdb"))
+ mdl = scoring_base.PDBPrep(_GetTestfilePath("T1118v1LG035_1.pdb"))
mdl_lig = _LoadEntity("T1118v1LG035_1_1_1.sdf")
- # Ensure it's unassigned in lDDT
+ # Ensure it's unassigned in LDDT
sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, [mdl_lig, mdl_lig],
[trg_lig, trg_lig],
lddt_pli_radius=4,
@@ -686,7 +687,7 @@ class TestLigandScoringFancy(unittest.TestCase):
self.assertEqual(sc.unassigned_model_ligands, [0, 1])
expected_report = [{'state': 10, 'short desc': 'no_contact',
- 'desc': 'There were no lDDT contacts between the binding site and the ligand, and lDDT-PLI is undefined.',
+ 'desc': 'There were no LDDT contacts between the binding site and the ligand, and LDDT-PLI is undefined.',
'indices': [0, 1]}]
# both target ligands are expected to have the same report => no_contact
@@ -725,10 +726,10 @@ class TestLigandScoringFancy(unittest.TestCase):
def test_unassigned_reasons(self):
"""Test reasons for being unassigned."""
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
- extract_nonpoly=True)
- mdl, mdl_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"),
- extract_nonpoly=True)
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly=True)
+ mdl, mdl_lig = scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"),
+ extract_nonpoly=True)
# Add interesting ligands to model and target
mdl_lig_ent = mol.CreateEntity()
@@ -901,10 +902,10 @@ class TestLigandScoringFancy(unittest.TestCase):
def test_cleanup_polymer_ent(self):
- trg, trg_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
- extract_nonpoly=True)
- mdl, mdl_lig = ligand_scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"),
- extract_nonpoly=True)
+ trg, trg_lig = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly=True)
+ mdl, mdl_lig = scoring_base.MMCIFPrep(_GetTestfilePath("P84080_model_02.cif.gz"),
+ extract_nonpoly=True)
# check hydrogen cleanup
trg_with_h = trg.Copy()
@@ -1004,6 +1005,70 @@ class TestLigandScoringFancy(unittest.TestCase):
self.assertEqual(sc.model.GetResidueCount(), N_res)
self.assertEqual(sc.model_cleanup_log["cleaned_atoms"]["unknown_atoms"], ["A.2..yolo"])
+ def test_seqres(self):
+ # the tested structures are absolutely irrelevant for ligands
+ # we're simply checking if the seqres info gets propagated to
+ # the chain mapper
+ mdl = _LoadPDB("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadPDB("1eud_ref.pdb")
+ mdl_lig = []
+ trg_lig = []
+ fake_lig = mol.CreateEntity()
+ ed = fake_lig.EditXCS()
+ ch=ed.InsertChain("A")
+ r=ed.AppendResidue(ch, "LIG")
+ a=ed.InsertAtom(r, "A", geom.Vec3())
+ trg_lig.append(fake_lig)
+ sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, mdl_lig, trg_lig)
+ self.assertTrue(sc._chain_mapper.seqres is None)
+ self.assertTrue(sc._chain_mapper.trg_seqres_mapping is None)
+ sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, mdl_lig, trg_lig)
+ self.assertTrue(sc._chain_mapper.seqres is None)
+ self.assertTrue(sc._chain_mapper.trg_seqres_mapping is None)
+
+
+ seqres = seq.CreateSequenceList()
+ seqres.AddSequence(seq.CreateSequence("1", "MAIRHCSYTASRKHLYVDKNTKVICQGFTGK"
+ "QGTFHSQQALEYGTNLVGGTTPGKGGKTHLGL"
+ "PVFNTVKEAKEQTGATASVIYVPPPFAAAAIN"
+ "EAIDAEVPLVVCITEGIPQQDMVRVKHRLLRQ"
+ "GKTRLIGPNCPGVINPGECKIGIMPGHIHKKG"
+ "RIGIVSRSGTLTYEAVHQTTQVGLGQSLCVGI"
+ "GGDPFNGTDFTDCLEIFLNDPATEGIILIGEI"
+ "GGNAEENAAEFLKQHNSGPKSKPVVSFIAGLT"
+ "APPGRRMGHAGAIIAGGKGGAKEKITALQSAG"
+ "VVVSMSPAQLGTTIYKEFEKRKML"))
+ seqres.AddSequence(seq.CreateSequence("2", "MVNLQEYQSKKLMSDNGVKVQRFFVADTANEA"
+ "LEAAKRLNAKEIVLKAQILAGGRGKGVFSSGL"
+ "KGGVHLTKDPEVVGQLAKQMIGYNLATKQTPK"
+ "EGVKVNKVMVAEALDISRETYLAILMDRSCNG"
+ "PVLVGSPQGGVDIEEVAASNPELIFKEQIDII"
+ "EGIKDSQAQRMAENLGFLGPLQNQAADQIKKL"
+ "YNLFLKIDATQVEVNPFGETPEGQVVCFDAKI"
+ "NFDDNAEFRQKDIFAMDDKSENEPIENEAAKY"
+ "DLKYIGLDGNIACFVNGAGLAMATCDIIFLNG"
+ "GKPANFLDLGGGVKESQVYQAFKLLTADPKVE"
+ "AILVNIFGGIVNCAIIANGITKACRELELKVP"
+ "LVVRLEGTNVHEAQNILTNSGLPITSAVDLED"
+ "AAKKAVASVTKK"))
+
+ trg_seqres_mapping = {"A": "1",
+ "B": "2"}
+
+ # we simply check if the parameters are propagated to the chain mapper
+ sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, mdl_lig, trg_lig,
+ seqres=seqres,
+ trg_seqres_mapping=trg_seqres_mapping,
+ resnum_alignments=True)
+ self.assertFalse(sc._chain_mapper.seqres is None)
+ self.assertFalse(sc._chain_mapper.trg_seqres_mapping is None)
+ sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, mdl_lig, trg_lig,
+ seqres=seqres,
+ trg_seqres_mapping=trg_seqres_mapping,
+ resnum_alignments=True)
+ self.assertFalse(sc._chain_mapper.seqres is None)
+ self.assertFalse(sc._chain_mapper.trg_seqres_mapping is None)
+
if __name__ == "__main__":
from ost import testutils
diff --git a/modules/mol/alg/tests/test_scoring.py b/modules/mol/alg/tests/test_scoring.py
new file mode 100644
index 0000000000000000000000000000000000000000..27bf83231933b5c1e712465b3ab5d169448e8b5f
--- /dev/null
+++ b/modules/mol/alg/tests/test_scoring.py
@@ -0,0 +1,285 @@
+import unittest, os, sys
+import ost
+from ost import io, mol, geom, seq
+# check if we can import: fails if numpy or scipy not available
+try:
+ from ost.mol.alg.scoring import *
+except ImportError:
+ print("Failed to import scoring.py. Happens when numpy or scipy "\
+ "missing. Ignoring test_scoring.py tests.")
+ sys.exit(0)
+
+def _LoadFile(file_name):
+ """Helper to avoid repeating input path over and over."""
+ return io.LoadPDB(os.path.join('testfiles', file_name))
+
+class TestScorer(unittest.TestCase):
+
+ # compare to hardcoded values - no in depth testing
+ # this should be sufficient to flag issues when changes are introduced
+
+ def test_scorer_lddt(self):
+
+ mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadFile("1eud_ref.pdb")
+
+ scorer = Scorer(mdl, trg)
+
+ # check global lDDT values
+ self.assertAlmostEqual(scorer.lddt, 0.539, 3)
+ self.assertAlmostEqual(scorer.bb_lddt, 0.622, 3)
+ self.assertAlmostEqual(scorer.ilddt, 0.282, 3)
+
+ for ch in scorer.model.chains:
+ self.assertTrue(ch.name in scorer.local_lddt)
+ self.assertEqual(len(scorer.local_lddt[ch.name]), ch.GetResidueCount())
+ self.assertTrue(ch.name in scorer.bb_local_lddt)
+ self.assertEqual(len(scorer.bb_local_lddt[ch.name]), ch.GetResidueCount())
+
+ for ch in scorer.model.chains:
+ self.assertTrue(ch.name in scorer.aa_local_lddt)
+ self.assertEqual(len(scorer.aa_local_lddt[ch.name]), ch.GetResidueCount())
+
+ # check some random per-residue/per-atom scores
+ self.assertEqual(scorer.local_lddt["B"][mol.ResNum(42)], 0.659, 3)
+ self.assertEqual(scorer.local_lddt["A"][mol.ResNum(142)], 0.849, 3)
+ self.assertEqual(scorer.bb_local_lddt["B"][mol.ResNum(42)], 0.782, 3)
+ self.assertEqual(scorer.bb_local_lddt["A"][mol.ResNum(142)], 0.910, 3)
+ self.assertEqual(scorer.aa_local_lddt["B"][mol.ResNum(42)]["CA"], 0.718, 3)
+ self.assertEqual(scorer.aa_local_lddt["A"][mol.ResNum(142)]["CB"], 0.837, 3)
+
+ # test stereochemistry checks related behaviour
+
+ # stereochemistry issue in mdl sidechain
+ bad_mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ ed = bad_mdl.EditXCS()
+ at = bad_mdl.FindResidue("B", mol.ResNum(42)).FindAtom("CD")
+ pos = at.GetPos()
+ new_pos = geom.Vec3(pos[0], pos[1], pos[2] + 1.0)
+ ed.SetAtomPos(at, new_pos)
+ scorer = Scorer(bad_mdl, trg)
+ # original score without stereochemistry issues: 0.659
+ # now it should be much worse but above zero
+ penalized_score = scorer.local_lddt["B"][mol.ResNum(42)]
+ self.assertTrue(penalized_score < 0.5 and penalized_score > 0.1)
+
+ # let's make it really bad, i.e. involve a backbone atom
+ at = bad_mdl.FindResidue("B", mol.ResNum(42)).FindAtom("CA")
+ pos = at.GetPos()
+ new_pos = geom.Vec3(pos[0], pos[1], pos[2] + 1.0)
+ ed.SetAtomPos(at, new_pos)
+ scorer = Scorer(bad_mdl, trg)
+ # original score without stereochemistry issues: 0.659
+ # now it should be 0.0
+ penalized_score = scorer.local_lddt["B"][mol.ResNum(42)]
+ self.assertEqual(penalized_score, 0.0)
+
+ # let's fiddle around in trg stereochemistry
+ bad_trg = _LoadFile("1eud_ref.pdb")
+ ed = bad_trg.EditXCS()
+ # thats the atom that should map to B.42 in mdl
+ at = bad_trg.FindResidue("B", mol.ResNum(5)).FindAtom("CD")
+ pos = at.GetPos()
+ new_pos = geom.Vec3(pos[0], pos[1], pos[2] + 1.0)
+ ed.SetAtomPos(at, new_pos)
+ scorer = Scorer(mdl, bad_trg)
+ # there is no reference info anymore on the whole sidechain
+ # The scores of the sidechain atoms should thus be None
+ self.assertTrue(scorer.aa_local_lddt["B"][mol.ResNum(42)]["CD"] is None)
+ # but not the sidechain atom scores from backbone atoms!
+ self.assertFalse(scorer.aa_local_lddt["B"][mol.ResNum(42)]["CA"] is None)
+ # also the full per-residue score is still a valid number
+ self.assertFalse(scorer.local_lddt["B"][mol.ResNum(42)] is None)
+
+ bad_trg = _LoadFile("1eud_ref.pdb")
+ ed = bad_trg.EditXCS()
+ at = bad_trg.FindResidue("B", mol.ResNum(5)).FindAtom("CA")
+ pos = at.GetPos()
+ new_pos = geom.Vec3(pos[0], pos[1], pos[2] + 1.0)
+
+ ed.SetAtomPos(at, new_pos)
+ scorer = Scorer(mdl, bad_trg)
+
+ # all scores should be None now for this residue
+ self.assertTrue(scorer.aa_local_lddt["B"][mol.ResNum(42)]["CD"] is None)
+ self.assertTrue(scorer.aa_local_lddt["B"][mol.ResNum(42)]["CA"] is None)
+ self.assertTrue(scorer.local_lddt["B"][mol.ResNum(42)] is None)
+
+
+ def test_scorer_qsscore(self):
+
+ mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadFile("1eud_ref.pdb")
+
+ scorer = Scorer(mdl, trg)
+
+ # check qs-score related values
+ self.assertAlmostEqual(scorer.qs_global, 0.321, 3)
+ self.assertAlmostEqual(scorer.qs_best, 0.932, 3)
+ self.assertEqual(len(scorer.qs_interfaces), 1)
+ self.assertEqual(scorer.qs_interfaces[0], ("A", "B", "A", "B"))
+
+ # should be equal global scores since we're only dealing with
+ # a single interface
+ self.assertAlmostEqual(scorer.per_interface_qs_global[0], 0.321, 3)
+ self.assertAlmostEqual(scorer.per_interface_qs_best[0], 0.932, 3)
+
+ def test_scorer_rigid_scores(self):
+ mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadFile("1eud_ref.pdb")
+ scorer = Scorer(mdl, trg)
+ self.assertAlmostEqual(scorer.gdtts, 0.616, 3)
+ self.assertAlmostEqual(scorer.gdtha, 0.473, 3)
+ self.assertAlmostEqual(scorer.rmsd, 2.944, 3)
+
+ def test_scorer_contacts(self):
+ mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadFile("1eud_ref.pdb")
+ scorer = Scorer(mdl, trg)
+
+ self.assertEqual(len(scorer.model_contacts), 48)
+ self.assertEqual(len(scorer.native_contacts), 140)
+
+ self.assertAlmostEqual(scorer.ics, 0.415, 3)
+ self.assertAlmostEqual(scorer.ics_precision, 0.812, 3)
+ self.assertAlmostEqual(scorer.ics_recall, 0.279, 3)
+ self.assertAlmostEqual(scorer.ips, 0.342, 3)
+ self.assertAlmostEqual(scorer.ips_precision, 0.891, 3)
+ self.assertAlmostEqual(scorer.ips_recall, 0.357, 3)
+
+
+ # per interface scores should be equal since we're only dealing with one
+ # interface
+ self.assertEqual(len(scorer.per_interface_ics), 1)
+ self.assertAlmostEqual(scorer.per_interface_ics[0], 0.415, 3)
+ self.assertAlmostEqual(scorer.per_interface_ics_precision[0], 0.812, 3)
+ self.assertAlmostEqual(scorer.per_interface_ics_recall[0], 0.279, 3)
+
+ self.assertEqual(len(scorer.per_interface_ips), 1)
+ self.assertAlmostEqual(scorer.per_interface_ips[0], 0.342, 3)
+ self.assertAlmostEqual(scorer.per_interface_ips_precision[0], 0.891, 3)
+ self.assertAlmostEqual(scorer.per_interface_ips_recall[0], 0.357, 3)
+
+ def test_scorer_dockq(self):
+ mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadFile("1eud_ref.pdb")
+ scorer = Scorer(mdl, trg)
+ self.assertEqual(scorer.dockq_interfaces, [("A", "B", "A", "B")])
+ self.assertAlmostEqual(scorer.dockq_scores[0], 0.559, 3)
+ self.assertAlmostEqual(scorer.fnat[0], 0.279, 3)
+ self.assertAlmostEqual(scorer.fnonnat[0], 0.188, 2)
+ self.assertAlmostEqual(scorer.irmsd[0], 0.988, 3)
+ self.assertAlmostEqual(scorer.lrmsd[0], 5.533, 3)
+ self.assertEqual(scorer.nnat[0], 140)
+ self.assertEqual(scorer.nmdl[0], 48)
+
+ # ave and wave values are the same as scorer.dockq_scores[0]
+ self.assertAlmostEqual(scorer.dockq_wave, scorer.dockq_scores[0], 7)
+ self.assertAlmostEqual(scorer.dockq_ave, scorer.dockq_scores[0], 7)
+
+ def test_scorer_patch_scores(self):
+ mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadFile("1eud_ref.pdb")
+ scorer = Scorer(mdl, trg)
+
+ patch_qs = scorer.patch_qs
+ patch_dockq = scorer.patch_dockq
+
+ # check some random values
+ self.assertAlmostEqual(patch_qs["B"][5], 0.925, 3)
+ self.assertAlmostEqual(patch_qs["B"][17], 0.966, 3)
+ self.assertAlmostEqual(patch_qs["A"][4], 0.973, 3)
+
+ self.assertAlmostEqual(patch_dockq["B"][5], 0.858, 3)
+ self.assertAlmostEqual(patch_dockq["B"][17], 0.965, 3)
+ self.assertAlmostEqual(patch_dockq["A"][4], 0.973, 3)
+
+ def test_scorer_trimmed_contacts(self):
+ mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadFile("1eud_mdl_partial-dimer.pdb")
+
+ scorer = Scorer(mdl, trg)
+
+ # mdl and trg are the same
+ self.assertEqual(scorer.ics, 1.0)
+ self.assertEqual(scorer.ips, 1.0)
+
+ # let's cut a critical interface loop in the target
+ trg = trg.Select("cname=A or (cname=B and rnum!=157:168)")
+ scorer = Scorer(mdl, trg)
+
+ # mdl is now longer than trg which lowers ICS/IPS
+ self.assertTrue(scorer.ics < 0.75)
+ self.assertTrue(scorer.ips < 0.75)
+
+ # but if we use the trimmed versions, it should go up to 1.0
+ # again
+ self.assertEqual(scorer.ics_trimmed, 1.0)
+ self.assertEqual(scorer.ips_trimmed, 1.0)
+
+ # lets see if the trimmed model has the right
+ # residues missing
+ for r in scorer.model.residues:
+ cname = r.GetChain().GetName()
+ rnum = r.GetNumber()
+ trimmed_r = scorer.trimmed_model.FindResidue(cname, rnum)
+ if cname == "B" and (rnum.num >= 157 and rnum.num <= 168):
+ self.assertFalse(trimmed_r.IsValid())
+ else:
+ self.assertTrue(trimmed_r.IsValid())
+
+ def test_scorer_tmscore(self):
+ mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadFile("1eud_ref.pdb")
+ scorer = Scorer(mdl, trg)
+ self.assertAlmostEqual(scorer.tm_score, 0.711, 3)
+
+ def test_scorer_seqres(self):
+ mdl = _LoadFile("1eud_mdl_partial-dimer.pdb")
+ trg = _LoadFile("1eud_ref.pdb")
+ scorer = Scorer(mdl, trg)
+ self.assertTrue(scorer.chain_mapper.seqres is None)
+ self.assertTrue(scorer.chain_mapper.trg_seqres_mapping is None)
+
+ seqres = seq.CreateSequenceList()
+ seqres.AddSequence(seq.CreateSequence("1", "MAIRHCSYTASRKHLYVDKNTKVICQGFTGK"
+ "QGTFHSQQALEYGTNLVGGTTPGKGGKTHLGL"
+ "PVFNTVKEAKEQTGATASVIYVPPPFAAAAIN"
+ "EAIDAEVPLVVCITEGIPQQDMVRVKHRLLRQ"
+ "GKTRLIGPNCPGVINPGECKIGIMPGHIHKKG"
+ "RIGIVSRSGTLTYEAVHQTTQVGLGQSLCVGI"
+ "GGDPFNGTDFTDCLEIFLNDPATEGIILIGEI"
+ "GGNAEENAAEFLKQHNSGPKSKPVVSFIAGLT"
+ "APPGRRMGHAGAIIAGGKGGAKEKITALQSAG"
+ "VVVSMSPAQLGTTIYKEFEKRKML"))
+ seqres.AddSequence(seq.CreateSequence("2", "MVNLQEYQSKKLMSDNGVKVQRFFVADTANEA"
+ "LEAAKRLNAKEIVLKAQILAGGRGKGVFSSGL"
+ "KGGVHLTKDPEVVGQLAKQMIGYNLATKQTPK"
+ "EGVKVNKVMVAEALDISRETYLAILMDRSCNG"
+ "PVLVGSPQGGVDIEEVAASNPELIFKEQIDII"
+ "EGIKDSQAQRMAENLGFLGPLQNQAADQIKKL"
+ "YNLFLKIDATQVEVNPFGETPEGQVVCFDAKI"
+ "NFDDNAEFRQKDIFAMDDKSENEPIENEAAKY"
+ "DLKYIGLDGNIACFVNGAGLAMATCDIIFLNG"
+ "GKPANFLDLGGGVKESQVYQAFKLLTADPKVE"
+ "AILVNIFGGIVNCAIIANGITKACRELELKVP"
+ "LVVRLEGTNVHEAQNILTNSGLPITSAVDLED"
+ "AAKKAVASVTKK"))
+
+ trg_seqres_mapping = {"A": "1",
+ "B": "2"}
+
+ # we simply check if the parameters are propagated to the chain mapper
+ scorer = Scorer(mdl, trg, seqres=seqres,
+ trg_seqres_mapping=trg_seqres_mapping,
+ resnum_alignments=True)
+ self.assertFalse(scorer.chain_mapper.seqres is None)
+ self.assertFalse(scorer.chain_mapper.trg_seqres_mapping is None)
+
+
+if __name__ == "__main__":
+ from ost import testutils
+ if testutils.DefaultCompoundLibIsSet():
+ testutils.RunTests()
+ else:
+ print('No compound lib available. Ignoring test_scoring.py tests.')
diff --git a/modules/mol/alg/tests/test_scoring_base.py b/modules/mol/alg/tests/test_scoring_base.py
new file mode 100644
index 0000000000000000000000000000000000000000..bc917f80196e1e85daec69eb9f17580ae9aa668b
--- /dev/null
+++ b/modules/mol/alg/tests/test_scoring_base.py
@@ -0,0 +1,93 @@
+import unittest
+import os
+
+import ost
+from ost import io
+from ost import seq
+from ost.mol.alg import scoring_base
+
+def _GetTestfilePath(filename):
+ """Get the path to the test file given filename"""
+ return os.path.join('testfiles', filename)
+
+class TestLigandScoringFancy(unittest.TestCase):
+
+ def test_MMCIFPrep(self):
+
+ poly_ent = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"))
+ self.assertEqual(poly_ent.GetChainCount(), 4)
+ cnames = [ch.name for ch in poly_ent.chains]
+ self.assertEqual(cnames, ["A", "B", "C", "D"])
+
+
+ # test enabling extract_nonpoly flag
+ poly_ent, non_poly_entities = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly=True)
+ self.assertEqual(poly_ent.GetChainCount(), 4)
+ cnames = [ch.name for ch in poly_ent.chains]
+ self.assertEqual(cnames, ["A", "B", "C", "D"])
+ self.assertEqual(len(non_poly_entities), 7)
+ nonpoly_names = [ent.residues[0].name for ent in non_poly_entities]
+ self.assertEqual(nonpoly_names, ["MG", "G3D", "AFB", "ZN", "MG", "G3D", "AFB"])
+
+ # test enabling extract_seqres_mapping flag
+ poly_ent, seqres, trg_seqres_mapping = scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_seqres_mapping=True)
+ self.assertEqual(poly_ent.GetChainCount(), 4)
+ cnames = [ch.name for ch in poly_ent.chains]
+ self.assertEqual(cnames, ["A", "B", "C", "D"])
+
+ self.assertEqual(len(seqres), 2)
+ seqres_1 = seq.CreateSequence("1", "MGNIFANLFKGLFGKKEMRILMVGLDAAGKTTIL"
+ "YKLKLGEIVTTIPTIGFNVETVEYKNISFTVWDV"
+ "GGQDKIRPLWRHYFQNTQGLIFVVDSNDRERVNE"
+ "AREELMRMLAEDELRDAVLLVFANKQDLPNAMNA"
+ "AEITDKLGLHSLRHRNWYIQATCATSGDGLYEGL"
+ "DWLSNQLRNQK")
+ seqres_2 = seq.CreateSequence("2", "LEANEGSKTLQRNRKMAMGRKKFNMDPKKGIQFL"
+ "VENELLQNTPEEIARFLYKGEGLNKTAIGDYLGE"
+ "REELNLAVLHAFVDLHEFTDLNLVQALRQFLWSF"
+ "RLPGEAQKIDRMMEAFAQRYCLCNPGVFQSTDTC"
+ "YVLSYSVIMLNTDLHNPNVRDKMGLERFVAMNRG"
+ "INEGGDLPEELLRNLYDSIRNEPFKIPEDDGND")
+
+ self.assertEqual(seqres[0].GetName(), seqres_1.GetName())
+ self.assertEqual(seqres[0].GetGaplessString(), seqres_1.GetGaplessString())
+ self.assertEqual(seqres[1].GetName(), seqres_2.GetName())
+ self.assertEqual(seqres[1].GetGaplessString(), seqres_2.GetGaplessString())
+ expected_trg_seqres_mapping = {"A": "1",
+ "B": "2",
+ "C": "1",
+ "D": "2"}
+ self.assertEqual(len(expected_trg_seqres_mapping), len(trg_seqres_mapping))
+ for k,v in trg_seqres_mapping.items():
+ self.assertEqual(expected_trg_seqres_mapping[k], v)
+
+ # specify biounit and enable EVERYTHING
+ poly_ent, non_poly_entities, seqres, trg_seqres_mapping =\
+ scoring_base.MMCIFPrep(_GetTestfilePath("1r8q.cif.gz"),
+ extract_nonpoly=True,
+ extract_seqres_mapping=True,
+ biounit="1")
+ self.assertEqual(poly_ent.GetChainCount(), 2)
+ cnames = [ch.name for ch in poly_ent.chains]
+ self.assertEqual(cnames, ["1.A", "1.B"])
+ self.assertEqual(len(non_poly_entities), 4)
+ nonpoly_names = [ent.residues[0].name for ent in non_poly_entities]
+ self.assertEqual(nonpoly_names, ["MG", "G3D", "AFB", "ZN"])
+ self.assertEqual(seqres[0].GetName(), seqres_1.GetName())
+ self.assertEqual(seqres[0].GetGaplessString(), seqres_1.GetGaplessString())
+ self.assertEqual(seqres[1].GetName(), seqres_2.GetName())
+ self.assertEqual(seqres[1].GetGaplessString(), seqres_2.GetGaplessString())
+ expected_trg_seqres_mapping = {"1.A": "1",
+ "1.B": "2"}
+ self.assertEqual(len(expected_trg_seqres_mapping), len(trg_seqres_mapping))
+ for k,v in trg_seqres_mapping.items():
+ self.assertEqual(expected_trg_seqres_mapping[k], v)
+
+if __name__ == "__main__":
+ from ost import testutils
+ if testutils.DefaultCompoundLibIsSet():
+ testutils.RunTests()
+ else:
+ print('No compound lib available. Ignoring test_scoring_base.py tests.')
\ No newline at end of file
diff --git a/modules/mol/alg/tests/testfiles/mdl_different_chain_mdl.pdb b/modules/mol/alg/tests/testfiles/mdl_different_chain_mdl.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..4b6dc3f77d8fcbfd5e3eb2485fbb79baa56d78e2
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/mdl_different_chain_mdl.pdb
@@ -0,0 +1,3876 @@
+REMARK FILENAME="complex_13w.pdb0"
+REMARK ===============================================================
+REMARK HADDOCK run for complex
+REMARK initial structure: complex_13.pdb
+REMARK ===============================================================
+REMARK total,bonds,angles,improper,dihe,vdw,elec,air,cdih,coup,rdcs,vean,dani,xpcs,rg
+REMARK energies: -197.85, 0, 0, 0, 0, -98.6159, -117.778, 18.5443, 0, 0, 0, 0, 0, 0, 0
+REMARK ===============================================================
+REMARK bonds,angles,impropers,dihe,air,cdih,coup,rdcs,vean,dani,xpcs
+REMARK rms-dev.: 0,0,0,0,0.124312,0,0, 0, 0, 0, 0
+REMARK ===============================================================
+REMARK air,cdih,coup,rdcs,vean,dani,xpcs
+REMARK >0.3,>5,>1,>0,>5,>0.2,>0.2
+REMARK violations.: 1, 0, 0, 0, 0, 0, 0
+REMARK ===============================================================
+REMARK CVpartition#,violations,rms
+REMARK AIRs cross-validation: 1, 15, 0.534832
+REMARK ===============================================================
+REMARK NCS energy: 0
+REMARK ===============================================================
+REMARK Symmetry energy: 0
+REMARK ===============================================================
+REMARK Membrane restraining energy: 0
+REMARK ===============================================================
+REMARK Local cross-correlation: 0.0000
+REMARK ===============================================================
+REMARK Desolvation energy: -42.8044
+REMARK Internal energy free molecules: -14221.6
+REMARK Internal energy complex: -14155.1
+REMARK Binding energy: -192.624
+REMARK ===============================================================
+REMARK buried surface area: 2467.21
+REMARK ===============================================================
+REMARK water - chain_1: 0 0 0
+REMARK water - chain_2: 0 0 0
+REMARK ===============================================================
+REMARK water - water: 0 0 0
+REMARK ===============================================================
+REMARK DATE:21-Jan-2025 18:21:36 created by user: enm012
+REMARK VERSION:1.3U
+ATOM 1 CA ACE A 0 -10.610 -7.031 -6.729 1.00 15.00 A C
+ATOM 2 C ACE A 0 -10.772 -8.201 -5.800 1.00 15.00 A C
+ATOM 3 O ACE A 0 -11.320 -9.235 -6.192 1.00 15.00 A O
+ATOM 4 N ILE A 1 -10.288 -8.036 -4.566 1.00 15.00 A N
+ATOM 5 HN ILE A 1 -9.861 -7.173 -4.338 1.00 15.00 A H
+ATOM 6 CA ILE A 1 -10.366 -9.071 -3.527 1.00 15.00 A C
+ATOM 7 CB ILE A 1 -11.815 -9.293 -3.031 1.00 15.00 A C
+ATOM 8 CG1 ILE A 1 -12.517 -7.961 -2.735 1.00 15.00 A C
+ATOM 9 CG2 ILE A 1 -11.822 -10.186 -1.805 1.00 15.00 A C
+ATOM 10 CD1 ILE A 1 -11.932 -7.183 -1.570 1.00 15.00 A C
+ATOM 11 C ILE A 1 -9.764 -10.406 -3.988 1.00 15.00 A C
+ATOM 12 O ILE A 1 -10.433 -11.219 -4.634 1.00 15.00 A O
+ATOM 13 N VAL A 2 -8.501 -10.636 -3.653 1.00 15.00 A N
+ATOM 14 HN VAL A 2 -8.018 -9.970 -3.118 1.00 15.00 A H
+ATOM 15 CA VAL A 2 -7.826 -11.875 -4.043 1.00 15.00 A C
+ATOM 16 CB VAL A 2 -6.323 -11.905 -3.690 1.00 15.00 A C
+ATOM 17 CG1 VAL A 2 -5.497 -11.519 -4.902 1.00 15.00 A C
+ATOM 18 CG2 VAL A 2 -5.999 -10.995 -2.515 1.00 15.00 A C
+ATOM 19 C VAL A 2 -8.519 -13.110 -3.468 1.00 15.00 A C
+ATOM 20 O VAL A 2 -8.516 -13.339 -2.254 1.00 15.00 A O
+ATOM 21 N GLY A 3 -9.142 -13.881 -4.353 1.00 15.00 A N
+ATOM 22 HN GLY A 3 -9.141 -13.622 -5.294 1.00 15.00 A H
+ATOM 23 CA GLY A 3 -9.831 -15.087 -3.942 1.00 15.00 A C
+ATOM 24 C GLY A 3 -11.251 -14.821 -3.482 1.00 15.00 A C
+ATOM 25 O GLY A 3 -11.862 -15.665 -2.818 1.00 15.00 A O
+ATOM 26 N GLY A 4 -11.775 -13.658 -3.834 1.00 15.00 A N
+ATOM 27 HN GLY A 4 -11.242 -13.031 -4.369 1.00 15.00 A H
+ATOM 28 CA GLY A 4 -13.123 -13.303 -3.440 1.00 15.00 A C
+ATOM 29 C GLY A 4 -14.169 -13.827 -4.401 1.00 15.00 A C
+ATOM 30 O GLY A 4 -13.839 -14.366 -5.458 1.00 15.00 A O
+ATOM 31 N ARG A 5 -15.431 -13.667 -4.032 1.00 15.00 A N
+ATOM 32 HN ARG A 5 -15.625 -13.204 -3.184 1.00 15.00 A H
+ATOM 33 CA ARG A 5 -16.539 -14.121 -4.856 1.00 15.00 A C
+ATOM 34 CB ARG A 5 -17.580 -14.858 -4.006 1.00 15.00 A C
+ATOM 35 CG ARG A 5 -17.017 -15.792 -2.952 1.00 15.00 A C
+ATOM 36 CD ARG A 5 -18.118 -16.298 -2.032 1.00 15.00 A C
+ATOM 37 NE ARG A 5 -18.762 -15.210 -1.289 1.00 15.00 A N
+ATOM 38 HE ARG A 5 -19.217 -14.510 -1.814 1.00 15.00 A H
+ATOM 39 CZ ARG A 5 -18.766 -15.111 0.042 1.00 15.00 A C
+ATOM 40 NH1 ARG A 5 -18.155 -16.031 0.784 1.00 15.00 A N
+ATOM 41 HH11 ARG A 5 -17.673 -16.834 0.332 1.00 15.00 A H
+ATOM 42 HH12 ARG A 5 -18.162 -15.949 1.829 1.00 15.00 A H
+ATOM 43 NH2 ARG A 5 -19.394 -14.103 0.635 1.00 15.00 A N
+ATOM 44 HH21 ARG A 5 -19.900 -13.370 0.057 1.00 15.00 A H
+ATOM 45 HH22 ARG A 5 -19.397 -14.024 1.674 1.00 15.00 A H
+ATOM 46 C ARG A 5 -17.216 -12.928 -5.498 1.00 15.00 A C
+ATOM 47 O ARG A 5 -16.915 -11.787 -5.165 1.00 15.00 A O
+ATOM 48 N ARG A 6 -18.142 -13.197 -6.399 1.00 15.00 A N
+ATOM 49 HN ARG A 6 -18.346 -14.128 -6.613 1.00 15.00 A H
+ATOM 50 CA ARG A 6 -18.879 -12.141 -7.064 1.00 15.00 A C
+ATOM 51 CB ARG A 6 -19.325 -12.595 -8.459 1.00 15.00 A C
+ATOM 52 CG ARG A 6 -18.184 -13.033 -9.363 1.00 15.00 A C
+ATOM 53 CD ARG A 6 -18.681 -13.393 -10.756 1.00 15.00 A C
+ATOM 54 NE ARG A 6 -18.177 -12.469 -11.775 1.00 15.00 A N
+ATOM 55 HE ARG A 6 -18.769 -11.729 -12.036 1.00 15.00 A H
+ATOM 56 CZ ARG A 6 -16.979 -12.578 -12.358 1.00 15.00 A C
+ATOM 57 NH1 ARG A 6 -16.160 -13.573 -12.025 1.00 15.00 A N
+ATOM 58 HH11 ARG A 6 -16.450 -14.271 -11.308 1.00 15.00 A H
+ATOM 59 HH12 ARG A 6 -15.225 -13.659 -12.476 1.00 15.00 A H
+ATOM 60 NH2 ARG A 6 -16.598 -11.689 -13.271 1.00 15.00 A N
+ATOM 61 HH21 ARG A 6 -15.664 -11.771 -13.727 1.00 15.00 A H
+ATOM 62 HH22 ARG A 6 -17.231 -10.905 -13.537 1.00 15.00 A H
+ATOM 63 C ARG A 6 -20.090 -11.777 -6.219 1.00 15.00 A C
+ATOM 64 O ARG A 6 -20.979 -12.604 -6.019 1.00 15.00 A O
+ATOM 65 N ALA A 7 -20.105 -10.557 -5.705 1.00 15.00 A N
+ATOM 66 HN ALA A 7 -19.359 -9.945 -5.897 1.00 15.00 A H
+ATOM 67 CA ALA A 7 -21.206 -10.092 -4.878 1.00 15.00 A C
+ATOM 68 CB ALA A 7 -20.870 -8.745 -4.257 1.00 15.00 A C
+ATOM 69 C ALA A 7 -22.475 -9.992 -5.707 1.00 15.00 A C
+ATOM 70 O ALA A 7 -22.415 -9.766 -6.917 1.00 15.00 A O
+ATOM 71 N ARG A 8 -23.619 -10.163 -5.065 1.00 15.00 A N
+ATOM 72 HN ARG A 8 -23.604 -10.330 -4.100 1.00 15.00 A H
+ATOM 73 CA ARG A 8 -24.895 -10.094 -5.763 1.00 15.00 A C
+ATOM 74 CB ARG A 8 -26.050 -10.518 -4.854 1.00 15.00 A C
+ATOM 75 CG ARG A 8 -25.988 -11.954 -4.362 1.00 15.00 A C
+ATOM 76 CD ARG A 8 -27.336 -12.397 -3.808 1.00 15.00 A C
+ATOM 77 NE ARG A 8 -27.870 -11.449 -2.825 1.00 15.00 A N
+ATOM 78 HE ARG A 8 -27.351 -11.323 -1.998 1.00 15.00 A H
+ATOM 79 CZ ARG A 8 -29.006 -10.759 -2.984 1.00 15.00 A C
+ATOM 80 NH1 ARG A 8 -29.736 -10.910 -4.087 1.00 15.00 A N
+ATOM 81 HH11 ARG A 8 -29.428 -11.568 -4.834 1.00 15.00 A H
+ATOM 82 HH12 ARG A 8 -30.620 -10.370 -4.211 1.00 15.00 A H
+ATOM 83 NH2 ARG A 8 -29.406 -9.912 -2.041 1.00 15.00 A N
+ATOM 84 HH21 ARG A 8 -28.838 -9.782 -1.176 1.00 15.00 A H
+ATOM 85 HH22 ARG A 8 -30.289 -9.370 -2.161 1.00 15.00 A H
+ATOM 86 C ARG A 8 -25.149 -8.688 -6.295 1.00 15.00 A C
+ATOM 87 O ARG A 8 -24.728 -7.701 -5.685 1.00 15.00 A O
+ATOM 88 N PRO A 9 -25.833 -8.584 -7.445 1.00 15.00 A N
+ATOM 89 CA PRO A 9 -26.156 -7.294 -8.065 1.00 15.00 A C
+ATOM 90 CB PRO A 9 -27.056 -7.678 -9.243 1.00 15.00 A C
+ATOM 91 CG PRO A 9 -26.673 -9.082 -9.559 1.00 15.00 A C
+ATOM 92 CD PRO A 9 -26.330 -9.717 -8.243 1.00 15.00 A C
+ATOM 93 C PRO A 9 -26.909 -6.377 -7.106 1.00 15.00 A C
+ATOM 94 O PRO A 9 -28.027 -6.687 -6.690 1.00 15.00 A O
+ATOM 95 N HIS A 10 -26.257 -5.276 -6.737 1.00 15.00 A N
+ATOM 96 HN HIS A 10 -25.358 -5.127 -7.090 1.00 15.00 A H
+ATOM 97 CA HIS A 10 -26.828 -4.276 -5.836 1.00 15.00 A C
+ATOM 98 CB HIS A 10 -28.006 -3.542 -6.485 1.00 15.00 A C
+ATOM 99 CG HIS A 10 -27.606 -2.720 -7.672 1.00 15.00 A C
+ATOM 100 ND1 HIS A 10 -27.754 -3.193 -8.955 1.00 15.00 A N
+ATOM 101 CD2 HIS A 10 -27.047 -1.485 -7.714 1.00 15.00 A C
+ATOM 102 CE1 HIS A 10 -27.284 -2.246 -9.745 1.00 15.00 A C
+ATOM 103 NE2 HIS A 10 -26.846 -1.196 -9.038 1.00 15.00 A N
+ATOM 104 HE2 HIS A 10 -26.448 -0.378 -9.401 1.00 15.00 A H
+ATOM 105 C HIS A 10 -27.202 -4.850 -4.472 1.00 15.00 A C
+ATOM 106 O HIS A 10 -28.077 -4.327 -3.787 1.00 15.00 A O
+ATOM 107 N ALA A 11 -26.520 -5.920 -4.070 1.00 15.00 A N
+ATOM 108 HN ALA A 11 -25.836 -6.301 -4.663 1.00 15.00 A H
+ATOM 109 CA ALA A 11 -26.779 -6.546 -2.776 1.00 15.00 A C
+ATOM 110 CB ALA A 11 -26.045 -7.871 -2.668 1.00 15.00 A C
+ATOM 111 C ALA A 11 -26.347 -5.618 -1.652 1.00 15.00 A C
+ATOM 112 O ALA A 11 -26.911 -5.630 -0.559 1.00 15.00 A O
+ATOM 113 N TRP A 12 -25.338 -4.815 -1.943 1.00 15.00 A N
+ATOM 114 HN TRP A 12 -24.947 -4.859 -2.837 1.00 15.00 A H
+ATOM 115 CA TRP A 12 -24.807 -3.859 -0.991 1.00 15.00 A C
+ATOM 116 CB TRP A 12 -23.327 -4.156 -0.713 1.00 15.00 A C
+ATOM 117 CG TRP A 12 -23.060 -5.593 -0.350 1.00 15.00 A C
+ATOM 118 CD1 TRP A 12 -22.367 -6.513 -1.086 1.00 15.00 A C
+ATOM 119 CD2 TRP A 12 -23.490 -6.275 0.836 1.00 15.00 A C
+ATOM 120 NE1 TRP A 12 -22.336 -7.722 -0.430 1.00 15.00 A N
+ATOM 121 HE1 TRP A 12 -21.890 -8.549 -0.758 1.00 15.00 A H
+ATOM 122 CE2 TRP A 12 -23.021 -7.601 0.750 1.00 15.00 A C
+ATOM 123 CE3 TRP A 12 -24.227 -5.894 1.961 1.00 15.00 A C
+ATOM 124 CZ2 TRP A 12 -23.264 -8.543 1.749 1.00 15.00 A C
+ATOM 125 CZ3 TRP A 12 -24.467 -6.829 2.949 1.00 15.00 A C
+ATOM 126 CH2 TRP A 12 -23.987 -8.139 2.837 1.00 15.00 A C
+ATOM 127 C TRP A 12 -24.991 -2.448 -1.551 1.00 15.00 A C
+ATOM 128 O TRP A 12 -24.092 -1.900 -2.190 1.00 15.00 A O
+ATOM 129 N PRO A 13 -26.170 -1.846 -1.314 1.00 15.00 A N
+ATOM 130 CA PRO A 13 -26.513 -0.505 -1.821 1.00 15.00 A C
+ATOM 131 CB PRO A 13 -28.010 -0.385 -1.515 1.00 15.00 A C
+ATOM 132 CG PRO A 13 -28.232 -1.290 -0.354 1.00 15.00 A C
+ATOM 133 CD PRO A 13 -27.278 -2.435 -0.533 1.00 15.00 A C
+ATOM 134 C PRO A 13 -25.745 0.639 -1.155 1.00 15.00 A C
+ATOM 135 O PRO A 13 -26.078 1.808 -1.350 1.00 15.00 A O
+ATOM 136 N PHE A 14 -24.719 0.313 -0.385 1.00 15.00 A N
+ATOM 137 HN PHE A 14 -24.482 -0.629 -0.278 1.00 15.00 A H
+ATOM 138 CA PHE A 14 -23.930 1.332 0.292 1.00 15.00 A C
+ATOM 139 CB PHE A 14 -23.876 1.069 1.802 1.00 15.00 A C
+ATOM 140 CG PHE A 14 -23.389 -0.303 2.183 1.00 15.00 A C
+ATOM 141 CD1 PHE A 14 -22.039 -0.545 2.386 1.00 15.00 A C
+ATOM 142 CD2 PHE A 14 -24.282 -1.350 2.343 1.00 15.00 A C
+ATOM 143 CE1 PHE A 14 -21.589 -1.802 2.739 1.00 15.00 A C
+ATOM 144 CE2 PHE A 14 -23.839 -2.609 2.696 1.00 15.00 A C
+ATOM 145 CZ PHE A 14 -22.490 -2.836 2.894 1.00 15.00 A C
+ATOM 146 C PHE A 14 -22.525 1.426 -0.290 1.00 15.00 A C
+ATOM 147 O PHE A 14 -21.670 2.134 0.245 1.00 15.00 A O
+ATOM 148 N MET A 15 -22.293 0.718 -1.391 1.00 15.00 A N
+ATOM 149 HN MET A 15 -23.022 0.200 -1.790 1.00 15.00 A H
+ATOM 150 CA MET A 15 -20.987 0.717 -2.034 1.00 15.00 A C
+ATOM 151 CB MET A 15 -20.739 -0.610 -2.756 1.00 15.00 A C
+ATOM 152 CG MET A 15 -19.407 -1.264 -2.420 1.00 15.00 A C
+ATOM 153 SD MET A 15 -18.018 -0.117 -2.505 1.00 15.00 A S
+ATOM 154 CE MET A 15 -16.629 -1.244 -2.407 1.00 15.00 A C
+ATOM 155 C MET A 15 -20.871 1.873 -3.018 1.00 15.00 A C
+ATOM 156 O MET A 15 -21.773 2.109 -3.827 1.00 15.00 A O
+ATOM 157 N VAL A 16 -19.766 2.597 -2.936 1.00 15.00 A N
+ATOM 158 HN VAL A 16 -19.084 2.360 -2.265 1.00 15.00 A H
+ATOM 159 CA VAL A 16 -19.521 3.726 -3.817 1.00 15.00 A C
+ATOM 160 CB VAL A 16 -19.535 5.065 -3.046 1.00 15.00 A C
+ATOM 161 CG1 VAL A 16 -19.416 6.233 -4.006 1.00 15.00 A C
+ATOM 162 CG2 VAL A 16 -20.794 5.197 -2.202 1.00 15.00 A C
+ATOM 163 C VAL A 16 -18.175 3.564 -4.520 1.00 15.00 A C
+ATOM 164 O VAL A 16 -17.191 3.143 -3.912 1.00 15.00 A O
+ATOM 165 N SER A 17 -18.141 3.891 -5.801 1.00 15.00 A N
+ATOM 166 HN SER A 17 -18.961 4.218 -6.234 1.00 15.00 A H
+ATOM 167 CA SER A 17 -16.926 3.785 -6.587 1.00 15.00 A C
+ATOM 168 CB SER A 17 -17.208 2.995 -7.871 1.00 15.00 A C
+ATOM 169 OG SER A 17 -16.057 2.902 -8.693 1.00 15.00 A O
+ATOM 170 HG SER A 17 -15.531 2.134 -8.431 1.00 15.00 A H
+ATOM 171 C SER A 17 -16.382 5.174 -6.920 1.00 15.00 A C
+ATOM 172 O SER A 17 -17.149 6.106 -7.173 1.00 15.00 A O
+ATOM 173 N LEU A 18 -15.062 5.314 -6.896 1.00 15.00 A N
+ATOM 174 HN LEU A 18 -14.501 4.542 -6.667 1.00 15.00 A H
+ATOM 175 CA LEU A 18 -14.421 6.581 -7.211 1.00 15.00 A C
+ATOM 176 CB LEU A 18 -13.485 7.017 -6.079 1.00 15.00 A C
+ATOM 177 CG LEU A 18 -14.142 7.280 -4.720 1.00 15.00 A C
+ATOM 178 CD1 LEU A 18 -13.088 7.527 -3.651 1.00 15.00 A C
+ATOM 179 CD2 LEU A 18 -15.104 8.456 -4.806 1.00 15.00 A C
+ATOM 180 C LEU A 18 -13.651 6.454 -8.519 1.00 15.00 A C
+ATOM 181 O LEU A 18 -12.638 5.750 -8.592 1.00 15.00 A O
+ATOM 182 N GLN A 19 -14.142 7.122 -9.554 1.00 15.00 A N
+ATOM 183 HN GLN A 19 -14.952 7.669 -9.431 1.00 15.00 A H
+ATOM 184 CA GLN A 19 -13.510 7.076 -10.864 1.00 15.00 A C
+ATOM 185 CB GLN A 19 -14.395 6.317 -11.857 1.00 15.00 A C
+ATOM 186 CG GLN A 19 -14.600 4.850 -11.512 1.00 15.00 A C
+ATOM 187 CD GLN A 19 -15.302 4.079 -12.614 1.00 15.00 A C
+ATOM 188 OE1 GLN A 19 -15.016 2.907 -12.846 1.00 15.00 A O
+ATOM 189 NE2 GLN A 19 -16.229 4.728 -13.301 1.00 15.00 A N
+ATOM 190 HE21 GLN A 19 -16.412 5.661 -13.066 1.00 15.00 A H
+ATOM 191 HE22 GLN A 19 -16.694 4.246 -14.015 1.00 15.00 A H
+ATOM 192 C GLN A 19 -13.244 8.480 -11.391 1.00 15.00 A C
+ATOM 193 O GLN A 19 -14.007 9.403 -11.128 1.00 15.00 A O
+ATOM 194 N LEU A 20 -12.153 8.637 -12.127 1.00 15.00 A N
+ATOM 195 HN LEU A 20 -11.565 7.869 -12.281 1.00 15.00 A H
+ATOM 196 CA LEU A 20 -11.806 9.932 -12.699 1.00 15.00 A C
+ATOM 197 CB LEU A 20 -10.288 10.060 -12.858 1.00 15.00 A C
+ATOM 198 CG LEU A 20 -9.467 10.099 -11.568 1.00 15.00 A C
+ATOM 199 CD1 LEU A 20 -7.985 9.948 -11.874 1.00 15.00 A C
+ATOM 200 CD2 LEU A 20 -9.723 11.391 -10.809 1.00 15.00 A C
+ATOM 201 C LEU A 20 -12.490 10.109 -14.050 1.00 15.00 A C
+ATOM 202 O LEU A 20 -13.342 10.981 -14.223 1.00 15.00 A O
+ATOM 203 N ARG A 21 -12.117 9.263 -15.001 1.00 15.00 A N
+ATOM 204 HN ARG A 21 -11.441 8.590 -14.795 1.00 15.00 A H
+ATOM 205 CA ARG A 21 -12.694 9.312 -16.340 1.00 15.00 A C
+ATOM 206 CB ARG A 21 -11.588 9.399 -17.403 1.00 15.00 A C
+ATOM 207 CG ARG A 21 -12.094 9.592 -18.828 1.00 15.00 A C
+ATOM 208 CD ARG A 21 -11.803 8.378 -19.701 1.00 15.00 A C
+ATOM 209 NE ARG A 21 -10.368 8.194 -19.932 1.00 15.00 A N
+ATOM 210 HE ARG A 21 -9.784 8.953 -19.722 1.00 15.00 A H
+ATOM 211 CZ ARG A 21 -9.821 7.072 -20.416 1.00 15.00 A C
+ATOM 212 NH1 ARG A 21 -10.591 6.031 -20.725 1.00 15.00 A N
+ATOM 213 HH11 ARG A 21 -11.624 6.083 -20.593 1.00 15.00 A H
+ATOM 214 HH12 ARG A 21 -10.166 5.156 -21.101 1.00 15.00 A H
+ATOM 215 NH2 ARG A 21 -8.505 6.991 -20.594 1.00 15.00 A N
+ATOM 216 HH21 ARG A 21 -8.079 6.117 -20.971 1.00 15.00 A H
+ATOM 217 HH22 ARG A 21 -7.889 7.800 -20.359 1.00 15.00 A H
+ATOM 218 C ARG A 21 -13.561 8.087 -16.587 1.00 15.00 A C
+ATOM 219 O ARG A 21 -14.708 8.199 -17.006 1.00 15.00 A O
+ATOM 220 N GLY A 22 -12.998 6.917 -16.317 1.00 15.00 A N
+ATOM 221 HN GLY A 22 -12.081 6.894 -15.982 1.00 15.00 A H
+ATOM 222 CA GLY A 22 -13.713 5.677 -16.511 1.00 15.00 A C
+ATOM 223 C GLY A 22 -12.879 4.505 -16.053 1.00 15.00 A C
+ATOM 224 O GLY A 22 -12.664 3.555 -16.799 1.00 15.00 A O
+ATOM 225 N GLY A 23 -12.390 4.595 -14.826 1.00 15.00 A N
+ATOM 226 HN GLY A 23 -12.610 5.375 -14.280 1.00 15.00 A H
+ATOM 227 CA GLY A 23 -11.567 3.549 -14.263 1.00 15.00 A C
+ATOM 228 C GLY A 23 -11.523 3.658 -12.757 1.00 15.00 A C
+ATOM 229 O GLY A 23 -11.249 4.735 -12.220 1.00 15.00 A O
+ATOM 230 N HIS A 24 -11.827 2.564 -12.081 1.00 15.00 A N
+ATOM 231 HN HIS A 24 -12.059 1.749 -12.573 1.00 15.00 A H
+ATOM 232 CA HIS A 24 -11.833 2.530 -10.627 1.00 15.00 A C
+ATOM 233 CB HIS A 24 -12.613 1.302 -10.136 1.00 15.00 A C
+ATOM 234 CG HIS A 24 -12.635 1.122 -8.647 1.00 15.00 A C
+ATOM 235 ND1 HIS A 24 -13.730 1.477 -7.896 1.00 15.00 A N
+ATOM 236 CD2 HIS A 24 -11.681 0.612 -7.829 1.00 15.00 A C
+ATOM 237 CE1 HIS A 24 -13.424 1.178 -6.648 1.00 15.00 A C
+ATOM 238 NE2 HIS A 24 -12.195 0.655 -6.561 1.00 15.00 A N
+ATOM 239 HE2 HIS A 24 -11.739 0.360 -5.741 1.00 15.00 A H
+ATOM 240 C HIS A 24 -10.412 2.518 -10.073 1.00 15.00 A C
+ATOM 241 O HIS A 24 -9.569 1.734 -10.510 1.00 15.00 A O
+ATOM 242 N PHE A 25 -10.152 3.402 -9.120 1.00 15.00 A N
+ATOM 243 HN PHE A 25 -10.859 4.019 -8.837 1.00 15.00 A H
+ATOM 244 CA PHE A 25 -8.841 3.476 -8.489 1.00 15.00 A C
+ATOM 245 CB PHE A 25 -8.095 4.772 -8.850 1.00 15.00 A C
+ATOM 246 CG PHE A 25 -8.775 6.053 -8.440 1.00 15.00 A C
+ATOM 247 CD1 PHE A 25 -9.604 6.728 -9.321 1.00 15.00 A C
+ATOM 248 CD2 PHE A 25 -8.574 6.587 -7.178 1.00 15.00 A C
+ATOM 249 CE1 PHE A 25 -10.219 7.910 -8.950 1.00 15.00 A C
+ATOM 250 CE2 PHE A 25 -9.187 7.766 -6.799 1.00 15.00 A C
+ATOM 251 CZ PHE A 25 -10.011 8.429 -7.687 1.00 15.00 A C
+ATOM 252 C PHE A 25 -8.949 3.275 -6.978 1.00 15.00 A C
+ATOM 253 O PHE A 25 -8.073 2.680 -6.352 1.00 15.00 A O
+ATOM 254 N CYS A 26 -10.045 3.759 -6.409 1.00 15.00 A N
+ATOM 255 HN CYS A 26 -10.710 4.212 -6.967 1.00 15.00 A H
+ATOM 256 CA CYS A 26 -10.302 3.635 -4.982 1.00 15.00 A C
+ATOM 257 C CYS A 26 -11.807 3.573 -4.746 1.00 15.00 A C
+ATOM 258 O CYS A 26 -12.589 3.992 -5.603 1.00 15.00 A O
+ATOM 259 CB CYS A 26 -9.682 4.808 -4.211 1.00 15.00 A C
+ATOM 260 SG CYS A 26 -8.087 4.431 -3.404 1.00 15.00 A S
+ATOM 261 N GLY A 27 -12.211 3.042 -3.601 1.00 15.00 A N
+ATOM 262 HN GLY A 27 -11.542 2.736 -2.948 1.00 15.00 A H
+ATOM 263 CA GLY A 27 -13.625 2.927 -3.292 1.00 15.00 A C
+ATOM 264 C GLY A 27 -14.050 3.847 -2.166 1.00 15.00 A C
+ATOM 265 O GLY A 27 -13.213 4.517 -1.559 1.00 15.00 A O
+ATOM 266 N ALA A 28 -15.350 3.876 -1.891 1.00 15.00 A N
+ATOM 267 HN ALA A 28 -15.961 3.311 -2.417 1.00 15.00 A H
+ATOM 268 CA ALA A 28 -15.907 4.713 -0.836 1.00 15.00 A C
+ATOM 269 CB ALA A 28 -16.134 6.128 -1.350 1.00 15.00 A C
+ATOM 270 C ALA A 28 -17.220 4.126 -0.325 1.00 15.00 A C
+ATOM 271 O ALA A 28 -17.769 3.201 -0.924 1.00 15.00 A O
+ATOM 272 N THR A 29 -17.718 4.663 0.782 1.00 15.00 A N
+ATOM 273 HN THR A 29 -17.228 5.394 1.222 1.00 15.00 A H
+ATOM 274 CA THR A 29 -18.966 4.194 1.367 1.00 15.00 A C
+ATOM 275 CB THR A 29 -18.716 3.541 2.733 1.00 15.00 A C
+ATOM 276 OG1 THR A 29 -17.407 2.962 2.749 1.00 15.00 A O
+ATOM 277 HG1 THR A 29 -16.882 3.343 2.035 1.00 15.00 A H
+ATOM 278 CG2 THR A 29 -19.757 2.465 3.002 1.00 15.00 A C
+ATOM 279 C THR A 29 -19.945 5.346 1.561 1.00 15.00 A C
+ATOM 280 O THR A 29 -19.537 6.491 1.766 1.00 15.00 A O
+ATOM 281 N LEU A 30 -21.232 5.035 1.502 1.00 15.00 A N
+ATOM 282 HN LEU A 30 -21.492 4.103 1.333 1.00 15.00 A H
+ATOM 283 CA LEU A 30 -22.269 6.037 1.680 1.00 15.00 A C
+ATOM 284 CB LEU A 30 -23.511 5.665 0.869 1.00 15.00 A C
+ATOM 285 CG LEU A 30 -24.599 6.734 0.781 1.00 15.00 A C
+ATOM 286 CD1 LEU A 30 -24.068 7.976 0.086 1.00 15.00 A C
+ATOM 287 CD2 LEU A 30 -25.823 6.194 0.060 1.00 15.00 A C
+ATOM 288 C LEU A 30 -22.629 6.177 3.155 1.00 15.00 A C
+ATOM 289 O LEU A 30 -23.226 5.275 3.745 1.00 15.00 A O
+ATOM 290 N ILE A 31 -22.252 7.303 3.746 1.00 15.00 A N
+ATOM 291 HN ILE A 31 -21.776 7.983 3.224 1.00 15.00 A H
+ATOM 292 CA ILE A 31 -22.535 7.559 5.156 1.00 15.00 A C
+ATOM 293 CB ILE A 31 -21.295 8.130 5.883 1.00 15.00 A C
+ATOM 294 CG1 ILE A 31 -20.041 7.316 5.544 1.00 15.00 A C
+ATOM 295 CG2 ILE A 31 -21.515 8.176 7.390 1.00 15.00 A C
+ATOM 296 CD1 ILE A 31 -20.123 5.855 5.937 1.00 15.00 A C
+ATOM 297 C ILE A 31 -23.686 8.550 5.281 1.00 15.00 A C
+ATOM 298 O ILE A 31 -24.413 8.563 6.271 1.00 15.00 A O
+ATOM 299 N ALA A 32 -23.843 9.372 4.259 1.00 15.00 A N
+ATOM 300 HN ALA A 32 -23.234 9.302 3.493 1.00 15.00 A H
+ATOM 301 CA ALA A 32 -24.893 10.373 4.227 1.00 15.00 A C
+ATOM 302 CB ALA A 32 -24.418 11.648 4.908 1.00 15.00 A C
+ATOM 303 C ALA A 32 -25.262 10.661 2.782 1.00 15.00 A C
+ATOM 304 O ALA A 32 -24.454 10.427 1.886 1.00 15.00 A O
+ATOM 305 N PRO A 33 -26.477 11.180 2.535 1.00 15.00 A N
+ATOM 306 CA PRO A 33 -26.949 11.501 1.178 1.00 15.00 A C
+ATOM 307 CB PRO A 33 -28.257 12.255 1.428 1.00 15.00 A C
+ATOM 308 CG PRO A 33 -28.733 11.746 2.743 1.00 15.00 A C
+ATOM 309 CD PRO A 33 -27.497 11.486 3.557 1.00 15.00 A C
+ATOM 310 C PRO A 33 -25.974 12.390 0.407 1.00 15.00 A C
+ATOM 311 O PRO A 33 -25.958 12.385 -0.823 1.00 15.00 A O
+ATOM 312 N ASN A 34 -25.172 13.156 1.133 1.00 15.00 A N
+ATOM 313 HN ASN A 34 -25.243 13.131 2.111 1.00 15.00 A H
+ATOM 314 CA ASN A 34 -24.199 14.042 0.514 1.00 15.00 A C
+ATOM 315 CB ASN A 34 -24.683 15.498 0.554 1.00 15.00 A C
+ATOM 316 CG ASN A 34 -24.719 16.085 1.954 1.00 15.00 A C
+ATOM 317 OD1 ASN A 34 -25.049 15.402 2.923 1.00 15.00 A O
+ATOM 318 ND2 ASN A 34 -24.382 17.361 2.065 1.00 15.00 A N
+ATOM 319 HD21 ASN A 34 -24.135 17.845 1.251 1.00 15.00 A H
+ATOM 320 HD22 ASN A 34 -24.385 17.764 2.958 1.00 15.00 A H
+ATOM 321 C ASN A 34 -22.824 13.917 1.168 1.00 15.00 A C
+ATOM 322 O ASN A 34 -22.025 14.851 1.130 1.00 15.00 A O
+ATOM 323 N PHE A 35 -22.538 12.753 1.747 1.00 15.00 A N
+ATOM 324 HN PHE A 35 -23.198 12.024 1.713 1.00 15.00 A H
+ATOM 325 CA PHE A 35 -21.252 12.521 2.404 1.00 15.00 A C
+ATOM 326 CB PHE A 35 -21.323 12.837 3.907 1.00 15.00 A C
+ATOM 327 CG PHE A 35 -21.292 14.302 4.250 1.00 15.00 A C
+ATOM 328 CD1 PHE A 35 -20.110 15.023 4.182 1.00 15.00 A C
+ATOM 329 CD2 PHE A 35 -22.445 14.958 4.652 1.00 15.00 A C
+ATOM 330 CE1 PHE A 35 -20.079 16.366 4.508 1.00 15.00 A C
+ATOM 331 CE2 PHE A 35 -22.422 16.301 4.977 1.00 15.00 A C
+ATOM 332 CZ PHE A 35 -21.237 17.007 4.905 1.00 15.00 A C
+ATOM 333 C PHE A 35 -20.773 11.083 2.206 1.00 15.00 A C
+ATOM 334 O PHE A 35 -21.418 10.131 2.660 1.00 15.00 A O
+ATOM 335 N VAL A 36 -19.649 10.931 1.521 1.00 15.00 A N
+ATOM 336 HN VAL A 36 -19.191 11.730 1.168 1.00 15.00 A H
+ATOM 337 CA VAL A 36 -19.066 9.615 1.282 1.00 15.00 A C
+ATOM 338 CB VAL A 36 -18.827 9.333 -0.219 1.00 15.00 A C
+ATOM 339 CG1 VAL A 36 -20.150 9.133 -0.942 1.00 15.00 A C
+ATOM 340 CG2 VAL A 36 -18.024 10.449 -0.871 1.00 15.00 A C
+ATOM 341 C VAL A 36 -17.758 9.472 2.061 1.00 15.00 A C
+ATOM 342 O VAL A 36 -17.010 10.437 2.207 1.00 15.00 A O
+ATOM 343 N MET A 37 -17.494 8.281 2.573 1.00 15.00 A N
+ATOM 344 HN MET A 37 -18.128 7.544 2.423 1.00 15.00 A H
+ATOM 345 CA MET A 37 -16.281 8.035 3.348 1.00 15.00 A C
+ATOM 346 CB MET A 37 -16.650 7.463 4.717 1.00 15.00 A C
+ATOM 347 CG MET A 37 -15.503 7.399 5.709 1.00 15.00 A C
+ATOM 348 SD MET A 37 -16.038 6.839 7.339 1.00 15.00 A S
+ATOM 349 CE MET A 37 -16.679 5.213 6.946 1.00 15.00 A C
+ATOM 350 C MET A 37 -15.349 7.079 2.612 1.00 15.00 A C
+ATOM 351 O MET A 37 -15.783 6.033 2.134 1.00 15.00 A O
+ATOM 352 N SER A 38 -14.073 7.438 2.531 1.00 15.00 A N
+ATOM 353 HN SER A 38 -13.783 8.281 2.947 1.00 15.00 A H
+ATOM 354 CA SER A 38 -13.089 6.614 1.839 1.00 15.00 A C
+ATOM 355 CB SER A 38 -13.073 6.983 0.354 1.00 15.00 A C
+ATOM 356 OG SER A 38 -13.310 8.371 0.175 1.00 15.00 A O
+ATOM 357 HG SER A 38 -12.788 8.867 0.810 1.00 15.00 A H
+ATOM 358 C SER A 38 -11.694 6.798 2.438 1.00 15.00 A C
+ATOM 359 O SER A 38 -11.541 7.413 3.495 1.00 15.00 A O
+ATOM 360 N ALA A 39 -10.686 6.258 1.756 1.00 15.00 A N
+ATOM 361 HN ALA A 39 -10.879 5.772 0.929 1.00 15.00 A H
+ATOM 362 CA ALA A 39 -9.300 6.367 2.201 1.00 15.00 A C
+ATOM 363 CB ALA A 39 -8.450 5.307 1.521 1.00 15.00 A C
+ATOM 364 C ALA A 39 -8.760 7.761 1.898 1.00 15.00 A C
+ATOM 365 O ALA A 39 -9.211 8.414 0.956 1.00 15.00 A O
+ATOM 366 N ALA A 40 -7.775 8.199 2.669 1.00 15.00 A N
+ATOM 367 HN ALA A 40 -7.394 7.598 3.353 1.00 15.00 A H
+ATOM 368 CA ALA A 40 -7.205 9.528 2.501 1.00 15.00 A C
+ATOM 369 CB ALA A 40 -6.887 10.143 3.855 1.00 15.00 A C
+ATOM 370 C ALA A 40 -5.967 9.515 1.610 1.00 15.00 A C
+ATOM 371 O ALA A 40 -5.759 10.431 0.814 1.00 15.00 A O
+ATOM 372 N HIS A 41 -5.156 8.469 1.724 1.00 15.00 A N
+ATOM 373 HN HIS A 41 -5.381 7.752 2.372 1.00 15.00 A H
+ATOM 374 CA HIS A 41 -3.930 8.361 0.930 1.00 15.00 A C
+ATOM 375 CB HIS A 41 -3.097 7.122 1.305 1.00 15.00 A C
+ATOM 376 CG HIS A 41 -3.799 5.798 1.194 1.00 15.00 A C
+ATOM 377 ND1 HIS A 41 -4.848 5.599 0.326 1.00 15.00 A N
+ATOM 378 CD2 HIS A 41 -3.555 4.644 1.863 1.00 15.00 A C
+ATOM 379 CE1 HIS A 41 -5.217 4.345 0.485 1.00 15.00 A C
+ATOM 380 NE2 HIS A 41 -4.465 3.730 1.400 1.00 15.00 A N
+ATOM 381 HE2 HIS A 41 -4.557 2.797 1.698 1.00 15.00 A H
+ATOM 382 C HIS A 41 -4.185 8.419 -0.578 1.00 15.00 A C
+ATOM 383 O HIS A 41 -3.305 8.806 -1.350 1.00 15.00 A O
+ATOM 384 N CYS A 42 -5.391 8.046 -0.986 1.00 15.00 A N
+ATOM 385 HN CYS A 42 -6.045 7.753 -0.317 1.00 15.00 A H
+ATOM 386 CA CYS A 42 -5.762 8.037 -2.394 1.00 15.00 A C
+ATOM 387 C CYS A 42 -5.983 9.446 -2.943 1.00 15.00 A C
+ATOM 388 O CYS A 42 -5.856 9.674 -4.142 1.00 15.00 A O
+ATOM 389 CB CYS A 42 -7.011 7.173 -2.615 1.00 15.00 A C
+ATOM 390 SG CYS A 42 -6.861 5.954 -3.965 1.00 15.00 A S
+ATOM 391 N VAL A 43 -6.292 10.396 -2.068 1.00 15.00 A N
+ATOM 392 HN VAL A 43 -6.351 10.176 -1.112 1.00 15.00 A H
+ATOM 393 CA VAL A 43 -6.535 11.769 -2.503 1.00 15.00 A C
+ATOM 394 CB VAL A 43 -7.743 12.405 -1.769 1.00 15.00 A C
+ATOM 395 CG1 VAL A 43 -7.370 12.885 -0.372 1.00 15.00 A C
+ATOM 396 CG2 VAL A 43 -8.357 13.529 -2.592 1.00 15.00 A C
+ATOM 397 C VAL A 43 -5.284 12.635 -2.340 1.00 15.00 A C
+ATOM 398 O VAL A 43 -5.222 13.761 -2.829 1.00 15.00 A O
+ATOM 399 N ALA A 44 -4.269 12.078 -1.689 1.00 15.00 A N
+ATOM 400 HN ALA A 44 -4.364 11.162 -1.355 1.00 15.00 A H
+ATOM 401 CA ALA A 44 -3.021 12.796 -1.445 1.00 15.00 A C
+ATOM 402 CB ALA A 44 -2.225 12.121 -0.338 1.00 15.00 A C
+ATOM 403 C ALA A 44 -2.171 12.946 -2.709 1.00 15.00 A C
+ATOM 404 O ALA A 44 -1.126 13.600 -2.689 1.00 15.00 A O
+ATOM 405 N ASN A 45 -2.603 12.333 -3.803 1.00 15.00 A N
+ATOM 406 HN ASN A 45 -3.428 11.807 -3.767 1.00 15.00 A H
+ATOM 407 CA ASN A 45 -1.862 12.427 -5.058 1.00 15.00 A C
+ATOM 408 CB ASN A 45 -0.860 11.279 -5.197 1.00 15.00 A C
+ATOM 409 CG ASN A 45 0.534 11.764 -5.557 1.00 15.00 A C
+ATOM 410 OD1 ASN A 45 1.224 11.158 -6.377 1.00 15.00 A O
+ATOM 411 ND2 ASN A 45 0.969 12.848 -4.932 1.00 15.00 A N
+ATOM 412 HD21 ASN A 45 0.376 13.276 -4.276 1.00 15.00 A H
+ATOM 413 HD22 ASN A 45 1.865 13.175 -5.149 1.00 15.00 A H
+ATOM 414 C ASN A 45 -2.796 12.471 -6.261 1.00 15.00 A C
+ATOM 415 O ASN A 45 -2.354 12.391 -7.407 1.00 15.00 A O
+ATOM 416 N VAL A 46 -4.087 12.610 -5.999 1.00 15.00 A N
+ATOM 417 HN VAL A 46 -4.382 12.699 -5.070 1.00 15.00 A H
+ATOM 418 CA VAL A 46 -5.080 12.665 -7.063 1.00 15.00 A C
+ATOM 419 CB VAL A 46 -5.977 11.404 -7.081 1.00 15.00 A C
+ATOM 420 CG1 VAL A 46 -7.044 11.511 -8.160 1.00 15.00 A C
+ATOM 421 CG2 VAL A 46 -5.140 10.149 -7.289 1.00 15.00 A C
+ATOM 422 C VAL A 46 -5.946 13.910 -6.901 1.00 15.00 A C
+ATOM 423 O VAL A 46 -6.512 14.145 -5.835 1.00 15.00 A O
+ATOM 424 N ASN A 47 -6.026 14.717 -7.957 1.00 15.00 A N
+ATOM 425 HN ASN A 47 -5.543 14.481 -8.772 1.00 15.00 A H
+ATOM 426 CA ASN A 47 -6.825 15.937 -7.923 1.00 15.00 A C
+ATOM 427 CB ASN A 47 -6.565 16.829 -9.153 1.00 15.00 A C
+ATOM 428 CG ASN A 47 -7.553 16.644 -10.293 1.00 15.00 A C
+ATOM 429 OD1 ASN A 47 -8.635 17.226 -10.285 1.00 15.00 A O
+ATOM 430 ND2 ASN A 47 -7.179 15.858 -11.292 1.00 15.00 A N
+ATOM 431 HD21 ASN A 47 -6.295 15.439 -11.249 1.00 15.00 A H
+ATOM 432 HD22 ASN A 47 -7.804 15.730 -12.036 1.00 15.00 A H
+ATOM 433 C ASN A 47 -8.307 15.606 -7.735 1.00 15.00 A C
+ATOM 434 O ASN A 47 -8.880 14.811 -8.480 1.00 15.00 A O
+ATOM 435 N VAL A 48 -8.919 16.216 -6.728 1.00 15.00 A N
+ATOM 436 HN VAL A 48 -8.417 16.853 -6.181 1.00 15.00 A H
+ATOM 437 CA VAL A 48 -10.318 15.955 -6.406 1.00 15.00 A C
+ATOM 438 CB VAL A 48 -10.617 16.235 -4.915 1.00 15.00 A C
+ATOM 439 CG1 VAL A 48 -11.010 17.688 -4.670 1.00 15.00 A C
+ATOM 440 CG2 VAL A 48 -11.663 15.271 -4.376 1.00 15.00 A C
+ATOM 441 C VAL A 48 -11.288 16.712 -7.313 1.00 15.00 A C
+ATOM 442 O VAL A 48 -12.503 16.566 -7.197 1.00 15.00 A O
+ATOM 443 N ARG A 49 -10.748 17.491 -8.239 1.00 15.00 A N
+ATOM 444 HN ARG A 49 -9.773 17.532 -8.320 1.00 15.00 A H
+ATOM 445 CA ARG A 49 -11.574 18.266 -9.159 1.00 15.00 A C
+ATOM 446 CB ARG A 49 -10.827 19.507 -9.657 1.00 15.00 A C
+ATOM 447 CG ARG A 49 -10.574 20.556 -8.587 1.00 15.00 A C
+ATOM 448 CD ARG A 49 -9.931 21.804 -9.175 1.00 15.00 A C
+ATOM 449 NE ARG A 49 -10.839 22.526 -10.069 1.00 15.00 A N
+ATOM 450 HE ARG A 49 -11.681 22.077 -10.309 1.00 15.00 A H
+ATOM 451 CZ ARG A 49 -10.588 23.740 -10.570 1.00 15.00 A C
+ATOM 452 NH1 ARG A 49 -9.458 24.372 -10.260 1.00 15.00 A N
+ATOM 453 HH11 ARG A 49 -9.260 25.319 -10.649 1.00 15.00 A H
+ATOM 454 HH12 ARG A 49 -8.761 23.921 -9.629 1.00 15.00 A H
+ATOM 455 NH2 ARG A 49 -11.471 24.323 -11.376 1.00 15.00 A N
+ATOM 456 HH21 ARG A 49 -12.359 23.835 -11.625 1.00 15.00 A H
+ATOM 457 HH22 ARG A 49 -11.280 25.271 -11.768 1.00 15.00 A H
+ATOM 458 C ARG A 49 -12.024 17.411 -10.338 1.00 15.00 A C
+ATOM 459 O ARG A 49 -12.774 17.870 -11.198 1.00 15.00 A O
+ATOM 460 N ALA A 50 -11.555 16.170 -10.372 1.00 15.00 A N
+ATOM 461 HN ALA A 50 -10.951 15.869 -9.662 1.00 15.00 A H
+ATOM 462 CA ALA A 50 -11.911 15.248 -11.441 1.00 15.00 A C
+ATOM 463 CB ALA A 50 -10.730 15.032 -12.376 1.00 15.00 A C
+ATOM 464 C ALA A 50 -12.389 13.919 -10.872 1.00 15.00 A C
+ATOM 465 O ALA A 50 -12.627 12.966 -11.616 1.00 15.00 A O
+ATOM 466 N VAL A 51 -12.542 13.864 -9.553 1.00 15.00 A N
+ATOM 467 HN VAL A 51 -12.377 14.666 -9.018 1.00 15.00 A H
+ATOM 468 CA VAL A 51 -12.984 12.647 -8.888 1.00 15.00 A C
+ATOM 469 CB VAL A 51 -12.487 12.570 -7.425 1.00 15.00 A C
+ATOM 470 CG1 VAL A 51 -13.102 11.379 -6.701 1.00 15.00 A C
+ATOM 471 CG2 VAL A 51 -10.968 12.481 -7.385 1.00 15.00 A C
+ATOM 472 C VAL A 51 -14.503 12.536 -8.929 1.00 15.00 A C
+ATOM 473 O VAL A 51 -15.215 13.343 -8.329 1.00 15.00 A O
+ATOM 474 N ARG A 52 -14.987 11.544 -9.657 1.00 15.00 A N
+ATOM 475 HN ARG A 52 -14.364 10.940 -10.118 1.00 15.00 A H
+ATOM 476 CA ARG A 52 -16.412 11.314 -9.788 1.00 15.00 A C
+ATOM 477 CB ARG A 52 -16.766 10.947 -11.229 1.00 15.00 A C
+ATOM 478 CG ARG A 52 -16.825 12.143 -12.160 1.00 15.00 A C
+ATOM 479 CD ARG A 52 -16.819 11.719 -13.618 1.00 15.00 A C
+ATOM 480 NE ARG A 52 -17.057 12.858 -14.504 1.00 15.00 A N
+ATOM 481 HE ARG A 52 -17.979 13.000 -14.809 1.00 15.00 A H
+ATOM 482 CZ ARG A 52 -16.103 13.693 -14.918 1.00 15.00 A C
+ATOM 483 NH1 ARG A 52 -14.841 13.515 -14.537 1.00 15.00 A N
+ATOM 484 HH11 ARG A 52 -14.097 14.167 -14.857 1.00 15.00 A H
+ATOM 485 HH12 ARG A 52 -14.587 12.712 -13.915 1.00 15.00 A H
+ATOM 486 NH2 ARG A 52 -16.418 14.721 -15.699 1.00 15.00 A N
+ATOM 487 HH21 ARG A 52 -17.406 14.875 -15.989 1.00 15.00 A H
+ATOM 488 HH22 ARG A 52 -15.678 15.377 -16.024 1.00 15.00 A H
+ATOM 489 C ARG A 52 -16.874 10.225 -8.835 1.00 15.00 A C
+ATOM 490 O ARG A 52 -16.313 9.126 -8.804 1.00 15.00 A O
+ATOM 491 N VAL A 53 -17.893 10.547 -8.060 1.00 15.00 A N
+ATOM 492 HN VAL A 53 -18.288 11.445 -8.144 1.00 15.00 A H
+ATOM 493 CA VAL A 53 -18.458 9.625 -7.096 1.00 15.00 A C
+ATOM 494 CB VAL A 53 -19.004 10.399 -5.876 1.00 15.00 A C
+ATOM 495 CG1 VAL A 53 -19.349 9.454 -4.743 1.00 15.00 A C
+ATOM 496 CG2 VAL A 53 -17.998 11.443 -5.410 1.00 15.00 A C
+ATOM 497 C VAL A 53 -19.589 8.840 -7.756 1.00 15.00 A C
+ATOM 498 O VAL A 53 -20.642 9.395 -8.065 1.00 15.00 A O
+ATOM 499 N VAL A 54 -19.356 7.557 -7.988 1.00 15.00 A N
+ATOM 500 HN VAL A 54 -18.496 7.166 -7.705 1.00 15.00 A H
+ATOM 501 CA VAL A 54 -20.341 6.703 -8.638 1.00 15.00 A C
+ATOM 502 CB VAL A 54 -19.679 5.838 -9.734 1.00 15.00 A C
+ATOM 503 CG1 VAL A 54 -20.728 5.112 -10.559 1.00 15.00 A C
+ATOM 504 CG2 VAL A 54 -18.782 6.683 -10.628 1.00 15.00 A C
+ATOM 505 C VAL A 54 -21.033 5.790 -7.628 1.00 15.00 A C
+ATOM 506 O VAL A 54 -20.425 4.856 -7.103 1.00 15.00 A O
+ATOM 507 N LEU A 55 -22.299 6.070 -7.354 1.00 15.00 A N
+ATOM 508 HN LEU A 55 -22.725 6.842 -7.791 1.00 15.00 A H
+ATOM 509 CA LEU A 55 -23.075 5.274 -6.412 1.00 15.00 A C
+ATOM 510 CB LEU A 55 -23.902 6.185 -5.497 1.00 15.00 A C
+ATOM 511 CG LEU A 55 -23.131 7.101 -4.546 1.00 15.00 A C
+ATOM 512 CD1 LEU A 55 -22.764 8.409 -5.227 1.00 15.00 A C
+ATOM 513 CD2 LEU A 55 -23.951 7.364 -3.296 1.00 15.00 A C
+ATOM 514 C LEU A 55 -24.020 4.331 -7.150 1.00 15.00 A C
+ATOM 515 O LEU A 55 -24.432 4.617 -8.276 1.00 15.00 A O
+ATOM 516 N GLY A 56 -24.360 3.216 -6.506 1.00 15.00 A N
+ATOM 517 HN GLY A 56 -23.982 3.047 -5.615 1.00 15.00 A H
+ATOM 518 CA GLY A 56 -25.274 2.247 -7.095 1.00 15.00 A C
+ATOM 519 C GLY A 56 -24.699 1.540 -8.306 1.00 15.00 A C
+ATOM 520 O GLY A 56 -25.382 1.372 -9.321 1.00 15.00 A O
+ATOM 521 N ALA A 57 -23.449 1.118 -8.200 1.00 15.00 A N
+ATOM 522 HN ALA A 57 -22.964 1.266 -7.361 1.00 15.00 A H
+ATOM 523 CA ALA A 57 -22.780 0.432 -9.295 1.00 15.00 A C
+ATOM 524 CB ALA A 57 -21.527 1.198 -9.700 1.00 15.00 A C
+ATOM 525 C ALA A 57 -22.410 -0.995 -8.916 1.00 15.00 A C
+ATOM 526 O ALA A 57 -22.158 -1.292 -7.747 1.00 15.00 A O
+ATOM 527 N HIS A 58 -22.397 -1.873 -9.909 1.00 15.00 A N
+ATOM 528 HN HIS A 58 -22.651 -1.576 -10.816 1.00 15.00 A H
+ATOM 529 CA HIS A 58 -22.026 -3.266 -9.706 1.00 15.00 A C
+ATOM 530 CB HIS A 58 -23.256 -4.178 -9.767 1.00 15.00 A C
+ATOM 531 CG HIS A 58 -22.972 -5.612 -9.423 1.00 15.00 A C
+ATOM 532 ND1 HIS A 58 -22.839 -6.569 -10.402 1.00 15.00 A N
+ATOM 533 CD2 HIS A 58 -22.817 -6.197 -8.208 1.00 15.00 A C
+ATOM 534 CE1 HIS A 58 -22.606 -7.703 -9.773 1.00 15.00 A C
+ATOM 535 NE2 HIS A 58 -22.587 -7.529 -8.448 1.00 15.00 A N
+ATOM 536 HE2 HIS A 58 -22.442 -8.232 -7.769 1.00 15.00 A H
+ATOM 537 C HIS A 58 -21.003 -3.661 -10.763 1.00 15.00 A C
+ATOM 538 O HIS A 58 -19.897 -4.101 -10.441 1.00 15.00 A O
+ATOM 539 N ASN A 59 -21.378 -3.486 -12.023 1.00 15.00 A N
+ATOM 540 HN ASN A 59 -22.291 -3.148 -12.211 1.00 15.00 A H
+ATOM 541 CA ASN A 59 -20.499 -3.788 -13.141 1.00 15.00 A C
+ATOM 542 CB ASN A 59 -21.184 -4.732 -14.132 1.00 15.00 A C
+ATOM 543 CG ASN A 59 -20.241 -5.287 -15.187 1.00 15.00 A C
+ATOM 544 OD1 ASN A 59 -19.220 -4.688 -15.519 1.00 15.00 A O
+ATOM 545 ND2 ASN A 59 -20.589 -6.440 -15.736 1.00 15.00 A N
+ATOM 546 HD21 ASN A 59 -21.420 -6.863 -15.433 1.00 15.00 A H
+ATOM 547 HD22 ASN A 59 -20.004 -6.819 -16.422 1.00 15.00 A H
+ATOM 548 C ASN A 59 -20.096 -2.492 -13.837 1.00 15.00 A C
+ATOM 549 O ASN A 59 -20.851 -1.934 -14.639 1.00 15.00 A O
+ATOM 550 N LEU A 60 -18.902 -2.019 -13.519 1.00 15.00 A N
+ATOM 551 HN LEU A 60 -18.350 -2.527 -12.884 1.00 15.00 A H
+ATOM 552 CA LEU A 60 -18.375 -0.782 -14.080 1.00 15.00 A C
+ATOM 553 CB LEU A 60 -16.977 -0.513 -13.525 1.00 15.00 A C
+ATOM 554 CG LEU A 60 -16.823 -0.655 -12.010 1.00 15.00 A C
+ATOM 555 CD1 LEU A 60 -15.356 -0.761 -11.632 1.00 15.00 A C
+ATOM 556 CD2 LEU A 60 -17.482 0.513 -11.292 1.00 15.00 A C
+ATOM 557 C LEU A 60 -18.341 -0.814 -15.608 1.00 15.00 A C
+ATOM 558 O LEU A 60 -18.693 0.172 -16.261 1.00 15.00 A O
+ATOM 559 N SER A 61 -17.953 -1.955 -16.169 1.00 15.00 A N
+ATOM 560 HN SER A 61 -17.709 -2.710 -15.592 1.00 15.00 A H
+ATOM 561 CA SER A 61 -17.867 -2.122 -17.619 1.00 15.00 A C
+ATOM 562 CB SER A 61 -16.972 -3.322 -17.947 1.00 15.00 A C
+ATOM 563 OG SER A 61 -15.888 -3.413 -17.034 1.00 15.00 A O
+ATOM 564 HG SER A 61 -15.148 -3.857 -17.460 1.00 15.00 A H
+ATOM 565 C SER A 61 -19.249 -2.289 -18.271 1.00 15.00 A C
+ATOM 566 O SER A 61 -19.365 -2.730 -19.419 1.00 15.00 A O
+ATOM 567 N ARG A 62 -20.297 -1.938 -17.543 1.00 15.00 A N
+ATOM 568 HN ARG A 62 -20.155 -1.597 -16.633 1.00 15.00 A H
+ATOM 569 CA ARG A 62 -21.654 -2.038 -18.060 1.00 15.00 A C
+ATOM 570 CB ARG A 62 -22.449 -3.115 -17.315 1.00 15.00 A C
+ATOM 571 CG ARG A 62 -22.262 -4.524 -17.858 1.00 15.00 A C
+ATOM 572 CD ARG A 62 -23.033 -4.739 -19.152 1.00 15.00 A C
+ATOM 573 NE ARG A 62 -22.538 -3.892 -20.238 1.00 15.00 A N
+ATOM 574 HE ARG A 62 -21.558 -3.786 -20.312 1.00 15.00 A H
+ATOM 575 CZ ARG A 62 -23.323 -3.267 -21.115 1.00 15.00 A C
+ATOM 576 NH1 ARG A 62 -24.646 -3.394 -21.038 1.00 15.00 A N
+ATOM 577 HH11 ARG A 62 -25.072 -3.985 -20.290 1.00 15.00 A H
+ATOM 578 HH12 ARG A 62 -25.263 -2.911 -21.724 1.00 15.00 A H
+ATOM 579 NH2 ARG A 62 -22.786 -2.506 -22.062 1.00 15.00 A N
+ATOM 580 HH21 ARG A 62 -21.748 -2.396 -22.120 1.00 15.00 A H
+ATOM 581 HH22 ARG A 62 -23.392 -2.017 -22.754 1.00 15.00 A H
+ATOM 582 C ARG A 62 -22.369 -0.702 -17.961 1.00 15.00 A C
+ATOM 583 O ARG A 62 -21.883 0.227 -17.317 1.00 15.00 A O
+ATOM 584 N ARG A 63 -23.523 -0.604 -18.606 1.00 15.00 A N
+ATOM 585 HN ARG A 63 -23.862 -1.377 -19.099 1.00 15.00 A H
+ATOM 586 CA ARG A 63 -24.307 0.619 -18.571 1.00 15.00 A C
+ATOM 587 CB ARG A 63 -24.738 1.052 -19.974 1.00 15.00 A C
+ATOM 588 CG ARG A 63 -25.375 2.436 -20.011 1.00 15.00 A C
+ATOM 589 CD ARG A 63 -26.480 2.524 -21.053 1.00 15.00 A C
+ATOM 590 NE ARG A 63 -27.491 1.475 -20.884 1.00 15.00 A N
+ATOM 591 HE ARG A 63 -27.308 0.609 -21.306 1.00 15.00 A H
+ATOM 592 CZ ARG A 63 -28.630 1.625 -20.198 1.00 15.00 A C
+ATOM 593 NH1 ARG A 63 -28.911 2.782 -19.605 1.00 15.00 A N
+ATOM 594 HH11 ARG A 63 -28.244 3.580 -19.671 1.00 15.00 A H
+ATOM 595 HH12 ARG A 63 -29.799 2.898 -19.072 1.00 15.00 A H
+ATOM 596 NH2 ARG A 63 -29.495 0.616 -20.119 1.00 15.00 A N
+ATOM 597 HH21 ARG A 63 -29.290 -0.290 -20.591 1.00 15.00 A H
+ATOM 598 HH22 ARG A 63 -30.385 0.726 -19.588 1.00 15.00 A H
+ATOM 599 C ARG A 63 -25.525 0.419 -17.683 1.00 15.00 A C
+ATOM 600 O ARG A 63 -26.632 0.179 -18.169 1.00 15.00 A O
+ATOM 601 N GLU A 64 -25.300 0.475 -16.382 1.00 15.00 A N
+ATOM 602 HN GLU A 64 -24.387 0.639 -16.063 1.00 15.00 A H
+ATOM 603 CA GLU A 64 -26.365 0.300 -15.410 1.00 15.00 A C
+ATOM 604 CB GLU A 64 -25.795 -0.252 -14.101 1.00 15.00 A C
+ATOM 605 CG GLU A 64 -24.946 -1.498 -14.284 1.00 15.00 A C
+ATOM 606 CD GLU A 64 -24.048 -1.776 -13.098 1.00 15.00 A C
+ATOM 607 OE1 GLU A 64 -23.484 -0.812 -12.530 1.00 15.00 A O
+ATOM 608 OE2 GLU A 64 -23.885 -2.952 -12.742 1.00 15.00 A O
+ATOM 609 C GLU A 64 -27.081 1.623 -15.164 1.00 15.00 A C
+ATOM 610 O GLU A 64 -26.460 2.609 -14.766 1.00 15.00 A O
+ATOM 611 N PRO A 65 -28.400 1.659 -15.402 1.00 15.00 A N
+ATOM 612 CA PRO A 65 -29.212 2.867 -15.220 1.00 15.00 A C
+ATOM 613 CB PRO A 65 -30.482 2.540 -16.008 1.00 15.00 A C
+ATOM 614 CG PRO A 65 -30.611 1.057 -15.911 1.00 15.00 A C
+ATOM 615 CD PRO A 65 -29.207 0.514 -15.867 1.00 15.00 A C
+ATOM 616 C PRO A 65 -29.551 3.126 -13.751 1.00 15.00 A C
+ATOM 617 O PRO A 65 -30.574 3.726 -13.439 1.00 15.00 A O
+ATOM 618 N THR A 66 -28.684 2.670 -12.859 1.00 15.00 A N
+ATOM 619 HN THR A 66 -27.887 2.190 -13.171 1.00 15.00 A H
+ATOM 620 CA THR A 66 -28.885 2.844 -11.429 1.00 15.00 A C
+ATOM 621 CB THR A 66 -28.905 1.469 -10.738 1.00 15.00 A C
+ATOM 622 OG1 THR A 66 -27.723 0.748 -11.112 1.00 15.00 A O
+ATOM 623 HG1 THR A 66 -26.974 1.069 -10.592 1.00 15.00 A H
+ATOM 624 CG2 THR A 66 -30.129 0.672 -11.164 1.00 15.00 A C
+ATOM 625 C THR A 66 -27.741 3.647 -10.824 1.00 15.00 A C
+ATOM 626 O THR A 66 -27.716 3.906 -9.621 1.00 15.00 A O
+ATOM 627 N ARG A 67 -26.795 4.043 -11.664 1.00 15.00 A N
+ATOM 628 HN ARG A 67 -26.890 3.852 -12.620 1.00 15.00 A H
+ATOM 629 CA ARG A 67 -25.634 4.776 -11.193 1.00 15.00 A C
+ATOM 630 CB ARG A 67 -24.405 4.493 -12.050 1.00 15.00 A C
+ATOM 631 CG ARG A 67 -23.624 3.280 -11.589 1.00 15.00 A C
+ATOM 632 CD ARG A 67 -23.475 2.266 -12.704 1.00 15.00 A C
+ATOM 633 NE ARG A 67 -22.465 2.665 -13.682 1.00 15.00 A N
+ATOM 634 HE ARG A 67 -22.321 3.624 -13.812 1.00 15.00 A H
+ATOM 635 CZ ARG A 67 -21.744 1.795 -14.387 1.00 15.00 A C
+ATOM 636 NH1 ARG A 67 -21.929 0.497 -14.213 1.00 15.00 A N
+ATOM 637 HH11 ARG A 67 -21.372 -0.196 -14.763 1.00 15.00 A H
+ATOM 638 HH12 ARG A 67 -22.637 0.147 -13.513 1.00 15.00 A H
+ATOM 639 NH2 ARG A 67 -20.842 2.222 -15.266 1.00 15.00 A N
+ATOM 640 HH21 ARG A 67 -20.689 3.240 -15.410 1.00 15.00 A H
+ATOM 641 HH22 ARG A 67 -20.280 1.531 -15.821 1.00 15.00 A H
+ATOM 642 C ARG A 67 -25.865 6.268 -11.061 1.00 15.00 A C
+ATOM 643 O ARG A 67 -26.283 6.938 -12.004 1.00 15.00 A O
+ATOM 644 N GLN A 68 -25.586 6.767 -9.871 1.00 15.00 A N
+ATOM 645 HN GLN A 68 -25.278 6.156 -9.167 1.00 15.00 A H
+ATOM 646 CA GLN A 68 -25.712 8.178 -9.565 1.00 15.00 A C
+ATOM 647 CB GLN A 68 -26.491 8.372 -8.262 1.00 15.00 A C
+ATOM 648 CG GLN A 68 -28.002 8.311 -8.424 1.00 15.00 A C
+ATOM 649 CD GLN A 68 -28.737 8.543 -7.118 1.00 15.00 A C
+ATOM 650 OE1 GLN A 68 -28.976 9.681 -6.722 1.00 15.00 A O
+ATOM 651 NE2 GLN A 68 -29.113 7.466 -6.445 1.00 15.00 A N
+ATOM 652 HE21 GLN A 68 -28.899 6.587 -6.822 1.00 15.00 A H
+ATOM 653 HE22 GLN A 68 -29.595 7.591 -5.596 1.00 15.00 A H
+ATOM 654 C GLN A 68 -24.310 8.762 -9.439 1.00 15.00 A C
+ATOM 655 O GLN A 68 -23.576 8.429 -8.508 1.00 15.00 A O
+ATOM 656 N VAL A 69 -23.934 9.604 -10.392 1.00 15.00 A N
+ATOM 657 HN VAL A 69 -24.568 9.837 -11.101 1.00 15.00 A H
+ATOM 658 CA VAL A 69 -22.605 10.203 -10.405 1.00 15.00 A C
+ATOM 659 CB VAL A 69 -22.018 10.236 -11.835 1.00 15.00 A C
+ATOM 660 CG1 VAL A 69 -20.592 10.767 -11.825 1.00 15.00 A C
+ATOM 661 CG2 VAL A 69 -22.071 8.852 -12.469 1.00 15.00 A C
+ATOM 662 C VAL A 69 -22.615 11.615 -9.825 1.00 15.00 A C
+ATOM 663 O VAL A 69 -23.278 12.510 -10.349 1.00 15.00 A O
+ATOM 664 N PHE A 70 -21.876 11.800 -8.740 1.00 15.00 A N
+ATOM 665 HN PHE A 70 -21.376 11.039 -8.369 1.00 15.00 A H
+ATOM 666 CA PHE A 70 -21.777 13.097 -8.084 1.00 15.00 A C
+ATOM 667 CB PHE A 70 -22.353 13.031 -6.665 1.00 15.00 A C
+ATOM 668 CG PHE A 70 -23.838 12.819 -6.621 1.00 15.00 A C
+ATOM 669 CD1 PHE A 70 -24.365 11.553 -6.432 1.00 15.00 A C
+ATOM 670 CD2 PHE A 70 -24.709 13.886 -6.774 1.00 15.00 A C
+ATOM 671 CE1 PHE A 70 -25.730 11.353 -6.396 1.00 15.00 A C
+ATOM 672 CE2 PHE A 70 -26.077 13.693 -6.739 1.00 15.00 A C
+ATOM 673 CZ PHE A 70 -26.588 12.424 -6.550 1.00 15.00 A C
+ATOM 674 C PHE A 70 -20.322 13.550 -8.036 1.00 15.00 A C
+ATOM 675 O PHE A 70 -19.420 12.803 -8.416 1.00 15.00 A O
+ATOM 676 N ALA A 71 -20.101 14.771 -7.577 1.00 15.00 A N
+ATOM 677 HN ALA A 71 -20.866 15.326 -7.303 1.00 15.00 A H
+ATOM 678 CA ALA A 71 -18.755 15.322 -7.471 1.00 15.00 A C
+ATOM 679 CB ALA A 71 -18.597 16.524 -8.390 1.00 15.00 A C
+ATOM 680 C ALA A 71 -18.455 15.703 -6.023 1.00 15.00 A C
+ATOM 681 O ALA A 71 -19.366 15.770 -5.193 1.00 15.00 A O
+ATOM 682 N VAL A 72 -17.185 15.956 -5.729 1.00 15.00 A N
+ATOM 683 HN VAL A 72 -16.511 15.916 -6.440 1.00 15.00 A H
+ATOM 684 CA VAL A 72 -16.767 16.316 -4.378 1.00 15.00 A C
+ATOM 685 CB VAL A 72 -15.365 15.761 -4.049 1.00 15.00 A C
+ATOM 686 CG1 VAL A 72 -14.972 16.092 -2.617 1.00 15.00 A C
+ATOM 687 CG2 VAL A 72 -15.318 14.257 -4.282 1.00 15.00 A C
+ATOM 688 C VAL A 72 -16.774 17.831 -4.189 1.00 15.00 A C
+ATOM 689 O VAL A 72 -16.133 18.563 -4.942 1.00 15.00 A O
+ATOM 690 N GLN A 73 -17.503 18.290 -3.183 1.00 15.00 A N
+ATOM 691 HN GLN A 73 -17.997 17.649 -2.621 1.00 15.00 A H
+ATOM 692 CA GLN A 73 -17.603 19.715 -2.896 1.00 15.00 A C
+ATOM 693 CB GLN A 73 -19.025 20.078 -2.461 1.00 15.00 A C
+ATOM 694 CG GLN A 73 -19.379 21.542 -2.678 1.00 15.00 A C
+ATOM 695 CD GLN A 73 -20.533 22.015 -1.813 1.00 15.00 A C
+ATOM 696 OE1 GLN A 73 -21.408 21.240 -1.436 1.00 15.00 A O
+ATOM 697 NE2 GLN A 73 -20.542 23.301 -1.497 1.00 15.00 A N
+ATOM 698 HE21 GLN A 73 -19.813 23.865 -1.833 1.00 15.00 A H
+ATOM 699 HE22 GLN A 73 -21.282 23.637 -0.951 1.00 15.00 A H
+ATOM 700 C GLN A 73 -16.606 20.145 -1.822 1.00 15.00 A C
+ATOM 701 O GLN A 73 -16.243 21.318 -1.738 1.00 15.00 A O
+ATOM 702 N ARG A 74 -16.162 19.200 -0.999 1.00 15.00 A N
+ATOM 703 HN ARG A 74 -16.464 18.275 -1.118 1.00 15.00 A H
+ATOM 704 CA ARG A 74 -15.216 19.512 0.068 1.00 15.00 A C
+ATOM 705 CB ARG A 74 -15.899 20.317 1.179 1.00 15.00 A C
+ATOM 706 CG ARG A 74 -14.938 21.096 2.065 1.00 15.00 A C
+ATOM 707 CD ARG A 74 -15.675 21.838 3.167 1.00 15.00 A C
+ATOM 708 NE ARG A 74 -16.328 23.055 2.684 1.00 15.00 A N
+ATOM 709 HE ARG A 74 -15.750 23.748 2.296 1.00 15.00 A H
+ATOM 710 CZ ARG A 74 -17.645 23.264 2.733 1.00 15.00 A C
+ATOM 711 NH1 ARG A 74 -18.451 22.335 3.239 1.00 15.00 A N
+ATOM 712 HH11 ARG A 74 -18.057 21.434 3.593 1.00 15.00 A H
+ATOM 713 HH12 ARG A 74 -19.478 22.492 3.280 1.00 15.00 A H
+ATOM 714 NH2 ARG A 74 -18.153 24.413 2.296 1.00 15.00 A N
+ATOM 715 HH21 ARG A 74 -19.180 24.581 2.335 1.00 15.00 A H
+ATOM 716 HH22 ARG A 74 -17.525 25.153 1.913 1.00 15.00 A H
+ATOM 717 C ARG A 74 -14.598 18.245 0.646 1.00 15.00 A C
+ATOM 718 O ARG A 74 -15.201 17.171 0.600 1.00 15.00 A O
+ATOM 719 N ILE A 75 -13.398 18.381 1.195 1.00 15.00 A N
+ATOM 720 HN ILE A 75 -12.978 19.266 1.209 1.00 15.00 A H
+ATOM 721 CA ILE A 75 -12.683 17.257 1.781 1.00 15.00 A C
+ATOM 722 CB ILE A 75 -11.257 17.152 1.190 1.00 15.00 A C
+ATOM 723 CG1 ILE A 75 -11.318 17.072 -0.340 1.00 15.00 A C
+ATOM 724 CG2 ILE A 75 -10.522 15.948 1.757 1.00 15.00 A C
+ATOM 725 CD1 ILE A 75 -9.965 17.155 -1.015 1.00 15.00 A C
+ATOM 726 C ILE A 75 -12.580 17.416 3.297 1.00 15.00 A C
+ATOM 727 O ILE A 75 -12.225 18.486 3.793 1.00 15.00 A O
+ATOM 728 N PHE A 76 -12.930 16.361 4.022 1.00 15.00 A N
+ATOM 729 HN PHE A 76 -13.264 15.557 3.563 1.00 15.00 A H
+ATOM 730 CA PHE A 76 -12.852 16.353 5.476 1.00 15.00 A C
+ATOM 731 CB PHE A 76 -14.248 16.221 6.096 1.00 15.00 A C
+ATOM 732 CG PHE A 76 -15.135 17.417 5.901 1.00 15.00 A C
+ATOM 733 CD1 PHE A 76 -16.167 17.389 4.977 1.00 15.00 A C
+ATOM 734 CD2 PHE A 76 -14.941 18.568 6.647 1.00 15.00 A C
+ATOM 735 CE1 PHE A 76 -16.988 18.485 4.801 1.00 15.00 A C
+ATOM 736 CE2 PHE A 76 -15.758 19.668 6.476 1.00 15.00 A C
+ATOM 737 CZ PHE A 76 -16.783 19.627 5.552 1.00 15.00 A C
+ATOM 738 C PHE A 76 -11.987 15.181 5.922 1.00 15.00 A C
+ATOM 739 O PHE A 76 -12.444 14.038 5.931 1.00 15.00 A O
+ATOM 740 N GLU A 77 -10.737 15.458 6.262 1.00 15.00 A N
+ATOM 741 HN GLU A 77 -10.423 16.385 6.235 1.00 15.00 A H
+ATOM 742 CA GLU A 77 -9.818 14.410 6.688 1.00 15.00 A C
+ATOM 743 CB GLU A 77 -8.647 14.272 5.712 1.00 15.00 A C
+ATOM 744 CG GLU A 77 -8.007 15.588 5.304 1.00 15.00 A C
+ATOM 745 CD GLU A 77 -6.874 15.396 4.316 1.00 15.00 A C
+ATOM 746 OE1 GLU A 77 -7.136 14.884 3.207 1.00 15.00 A O
+ATOM 747 OE2 GLU A 77 -5.727 15.759 4.649 1.00 15.00 A O
+ATOM 748 C GLU A 77 -9.311 14.624 8.107 1.00 15.00 A C
+ATOM 749 O GLU A 77 -9.417 15.720 8.663 1.00 15.00 A O
+ATOM 750 N ASP A 78 -8.767 13.559 8.681 1.00 15.00 A N
+ATOM 751 HN ASP A 78 -8.724 12.721 8.176 1.00 15.00 A H
+ATOM 752 CA ASP A 78 -8.230 13.591 10.035 1.00 15.00 A C
+ATOM 753 CB ASP A 78 -8.502 12.252 10.727 1.00 15.00 A C
+ATOM 754 CG ASP A 78 -9.527 12.358 11.834 1.00 15.00 A C
+ATOM 755 OD1 ASP A 78 -9.267 13.090 12.812 1.00 15.00 A O
+ATOM 756 OD2 ASP A 78 -10.584 11.700 11.729 1.00 15.00 A O
+ATOM 757 C ASP A 78 -6.726 13.830 10.000 1.00 15.00 A C
+ATOM 758 O ASP A 78 -6.175 14.217 8.968 1.00 15.00 A O
+ATOM 759 N GLY A 79 -6.065 13.600 11.129 1.00 15.00 A N
+ATOM 760 HN GLY A 79 -6.564 13.311 11.923 1.00 15.00 A H
+ATOM 761 CA GLY A 79 -4.625 13.770 11.198 1.00 15.00 A C
+ATOM 762 C GLY A 79 -3.911 12.612 10.527 1.00 15.00 A C
+ATOM 763 O GLY A 79 -3.381 11.726 11.198 1.00 15.00 A O
+ATOM 764 N TYR A 80 -3.923 12.622 9.202 1.00 15.00 A N
+ATOM 765 HN TYR A 80 -4.374 13.366 8.742 1.00 15.00 A H
+ATOM 766 CA TYR A 80 -3.311 11.571 8.399 1.00 15.00 A C
+ATOM 767 CB TYR A 80 -3.819 11.663 6.951 1.00 15.00 A C
+ATOM 768 CG TYR A 80 -3.078 10.782 5.969 1.00 15.00 A C
+ATOM 769 CD1 TYR A 80 -3.337 9.420 5.896 1.00 15.00 A C
+ATOM 770 CD2 TYR A 80 -2.113 11.313 5.122 1.00 15.00 A C
+ATOM 771 CE1 TYR A 80 -2.652 8.611 5.010 1.00 15.00 A C
+ATOM 772 CE2 TYR A 80 -1.427 10.513 4.231 1.00 15.00 A C
+ATOM 773 CZ TYR A 80 -1.700 9.163 4.180 1.00 15.00 A C
+ATOM 774 OH TYR A 80 -1.007 8.360 3.304 1.00 15.00 A O
+ATOM 775 HH TYR A 80 -0.136 8.176 3.664 1.00 15.00 A H
+ATOM 776 C TYR A 80 -1.780 11.598 8.433 1.00 15.00 A C
+ATOM 777 O TYR A 80 -1.160 12.659 8.360 1.00 15.00 A O
+ATOM 778 N ASP A 81 -1.190 10.411 8.545 1.00 15.00 A N
+ATOM 779 HN ASP A 81 -1.756 9.612 8.624 1.00 15.00 A H
+ATOM 780 CA ASP A 81 0.265 10.246 8.556 1.00 15.00 A C
+ATOM 781 CB ASP A 81 0.691 9.392 9.761 1.00 15.00 A C
+ATOM 782 CG ASP A 81 2.200 9.254 9.920 1.00 15.00 A C
+ATOM 783 OD1 ASP A 81 2.897 9.043 8.907 1.00 15.00 A O
+ATOM 784 OD2 ASP A 81 2.689 9.323 11.065 1.00 15.00 A O
+ATOM 785 C ASP A 81 0.682 9.566 7.248 1.00 15.00 A C
+ATOM 786 O ASP A 81 0.204 8.473 6.938 1.00 15.00 A O
+ATOM 787 N PRO A 82 1.570 10.201 6.462 1.00 15.00 A N
+ATOM 788 CA PRO A 82 2.014 9.672 5.169 1.00 15.00 A C
+ATOM 789 CB PRO A 82 2.376 10.949 4.416 1.00 15.00 A C
+ATOM 790 CG PRO A 82 2.908 11.860 5.474 1.00 15.00 A C
+ATOM 791 CD PRO A 82 2.201 11.500 6.760 1.00 15.00 A C
+ATOM 792 C PRO A 82 3.223 8.729 5.224 1.00 15.00 A C
+ATOM 793 O PRO A 82 3.682 8.257 4.184 1.00 15.00 A O
+ATOM 794 N VAL A 83 3.744 8.457 6.414 1.00 15.00 A N
+ATOM 795 HN VAL A 83 3.345 8.858 7.225 1.00 15.00 A H
+ATOM 796 CA VAL A 83 4.896 7.563 6.543 1.00 15.00 A C
+ATOM 797 CB VAL A 83 6.175 8.282 7.033 1.00 15.00 A C
+ATOM 798 CG1 VAL A 83 7.162 8.450 5.887 1.00 15.00 A C
+ATOM 799 CG2 VAL A 83 5.851 9.628 7.664 1.00 15.00 A C
+ATOM 800 C VAL A 83 4.587 6.382 7.454 1.00 15.00 A C
+ATOM 801 O VAL A 83 4.948 5.243 7.158 1.00 15.00 A O
+ATOM 802 N ASN A 84 3.920 6.662 8.562 1.00 15.00 A N
+ATOM 803 HN ASN A 84 3.666 7.601 8.746 1.00 15.00 A H
+ATOM 804 CA ASN A 84 3.543 5.627 9.514 1.00 15.00 A C
+ATOM 805 CB ASN A 84 3.436 6.203 10.929 1.00 15.00 A C
+ATOM 806 CG ASN A 84 4.780 6.466 11.576 1.00 15.00 A C
+ATOM 807 OD1 ASN A 84 5.603 5.560 11.722 1.00 15.00 A O
+ATOM 808 ND2 ASN A 84 5.014 7.711 11.964 1.00 15.00 A N
+ATOM 809 HD21 ASN A 84 4.309 8.390 11.806 1.00 15.00 A H
+ATOM 810 HD22 ASN A 84 5.864 7.907 12.403 1.00 15.00 A H
+ATOM 811 C ASN A 84 2.205 5.036 9.112 1.00 15.00 A C
+ATOM 812 O ASN A 84 1.827 3.951 9.566 1.00 15.00 A O
+ATOM 813 N LEU A 85 1.495 5.772 8.256 1.00 15.00 A N
+ATOM 814 HN LEU A 85 1.869 6.625 7.952 1.00 15.00 A H
+ATOM 815 CA LEU A 85 0.186 5.364 7.757 1.00 15.00 A C
+ATOM 816 CB LEU A 85 0.262 4.020 7.029 1.00 15.00 A C
+ATOM 817 CG LEU A 85 1.229 3.957 5.848 1.00 15.00 A C
+ATOM 818 CD1 LEU A 85 1.886 2.589 5.778 1.00 15.00 A C
+ATOM 819 CD2 LEU A 85 0.506 4.278 4.549 1.00 15.00 A C
+ATOM 820 C LEU A 85 -0.834 5.313 8.884 1.00 15.00 A C
+ATOM 821 O LEU A 85 -1.327 4.246 9.248 1.00 15.00 A O
+ATOM 822 N LEU A 86 -1.132 6.473 9.446 1.00 15.00 A N
+ATOM 823 HN LEU A 86 -0.699 7.290 9.116 1.00 15.00 A H
+ATOM 824 CA LEU A 86 -2.087 6.568 10.536 1.00 15.00 A C
+ATOM 825 CB LEU A 86 -1.413 7.136 11.790 1.00 15.00 A C
+ATOM 826 CG LEU A 86 -0.295 6.292 12.406 1.00 15.00 A C
+ATOM 827 CD1 LEU A 86 0.439 7.082 13.479 1.00 15.00 A C
+ATOM 828 CD2 LEU A 86 -0.857 5.002 12.983 1.00 15.00 A C
+ATOM 829 C LEU A 86 -3.266 7.448 10.150 1.00 15.00 A C
+ATOM 830 O LEU A 86 -3.108 8.410 9.396 1.00 15.00 A O
+ATOM 831 N ASN A 87 -4.442 7.092 10.663 1.00 15.00 A N
+ATOM 832 HN ASN A 87 -4.482 6.295 11.230 1.00 15.00 A H
+ATOM 833 CA ASN A 87 -5.678 7.842 10.428 1.00 15.00 A C
+ATOM 834 CB ASN A 87 -5.620 9.218 11.103 1.00 15.00 A C
+ATOM 835 CG ASN A 87 -5.335 9.137 12.591 1.00 15.00 A C
+ATOM 836 OD1 ASN A 87 -5.786 8.221 13.277 1.00 15.00 A O
+ATOM 837 ND2 ASN A 87 -4.557 10.082 13.095 1.00 15.00 A N
+ATOM 838 HD21 ASN A 87 -4.207 10.772 12.483 1.00 15.00 A H
+ATOM 839 HD22 ASN A 87 -4.367 10.061 14.054 1.00 15.00 A H
+ATOM 840 C ASN A 87 -6.030 7.987 8.948 1.00 15.00 A C
+ATOM 841 O ASN A 87 -6.397 9.072 8.496 1.00 15.00 A O
+ATOM 842 N ASP A 88 -5.921 6.899 8.193 1.00 15.00 A N
+ATOM 843 HN ASP A 88 -5.612 6.065 8.594 1.00 15.00 A H
+ATOM 844 CA ASP A 88 -6.263 6.932 6.773 1.00 15.00 A C
+ATOM 845 CB ASP A 88 -5.573 5.808 5.993 1.00 15.00 A C
+ATOM 846 CG ASP A 88 -5.991 5.770 4.530 1.00 15.00 A C
+ATOM 847 OD1 ASP A 88 -5.783 6.780 3.819 1.00 15.00 A O
+ATOM 848 OD2 ASP A 88 -6.523 4.732 4.087 1.00 15.00 A O
+ATOM 849 C ASP A 88 -7.775 6.857 6.605 1.00 15.00 A C
+ATOM 850 O ASP A 88 -8.353 5.780 6.468 1.00 15.00 A O
+ATOM 851 N ILE A 89 -8.410 8.013 6.672 1.00 15.00 A N
+ATOM 852 HN ILE A 89 -7.890 8.833 6.819 1.00 15.00 A H
+ATOM 853 CA ILE A 89 -9.852 8.111 6.540 1.00 15.00 A C
+ATOM 854 CB ILE A 89 -10.567 7.754 7.869 1.00 15.00 A C
+ATOM 855 CG1 ILE A 89 -12.083 7.960 7.757 1.00 15.00 A C
+ATOM 856 CG2 ILE A 89 -9.990 8.546 9.037 1.00 15.00 A C
+ATOM 857 CD1 ILE A 89 -12.855 7.532 8.987 1.00 15.00 A C
+ATOM 858 C ILE A 89 -10.231 9.521 6.101 1.00 15.00 A C
+ATOM 859 O ILE A 89 -9.759 10.507 6.670 1.00 15.00 A O
+ATOM 860 N VAL A 90 -11.052 9.616 5.071 1.00 15.00 A N
+ATOM 861 HN VAL A 90 -11.382 8.797 4.635 1.00 15.00 A H
+ATOM 862 CA VAL A 90 -11.475 10.907 4.570 1.00 15.00 A C
+ATOM 863 CB VAL A 90 -10.628 11.358 3.354 1.00 15.00 A C
+ATOM 864 CG1 VAL A 90 -11.044 10.644 2.078 1.00 15.00 A C
+ATOM 865 CG2 VAL A 90 -10.699 12.862 3.175 1.00 15.00 A C
+ATOM 866 C VAL A 90 -12.957 10.903 4.210 1.00 15.00 A C
+ATOM 867 O VAL A 90 -13.489 9.904 3.718 1.00 15.00 A O
+ATOM 868 N ILE A 91 -13.621 12.005 4.502 1.00 15.00 A N
+ATOM 869 HN ILE A 91 -13.149 12.744 4.952 1.00 15.00 A H
+ATOM 870 CA ILE A 91 -15.028 12.162 4.187 1.00 15.00 A C
+ATOM 871 CB ILE A 91 -15.858 12.558 5.424 1.00 15.00 A C
+ATOM 872 CG1 ILE A 91 -15.740 11.476 6.500 1.00 15.00 A C
+ATOM 873 CG2 ILE A 91 -17.316 12.775 5.044 1.00 15.00 A C
+ATOM 874 CD1 ILE A 91 -16.539 11.765 7.750 1.00 15.00 A C
+ATOM 875 C ILE A 91 -15.173 13.217 3.103 1.00 15.00 A C
+ATOM 876 O ILE A 91 -14.743 14.359 3.270 1.00 15.00 A O
+ATOM 877 N LEU A 92 -15.753 12.822 1.988 1.00 15.00 A N
+ATOM 878 HN LEU A 92 -16.087 11.898 1.923 1.00 15.00 A H
+ATOM 879 CA LEU A 92 -15.936 13.720 0.867 1.00 15.00 A C
+ATOM 880 CB LEU A 92 -15.486 13.045 -0.431 1.00 15.00 A C
+ATOM 881 CG LEU A 92 -14.072 12.457 -0.434 1.00 15.00 A C
+ATOM 882 CD1 LEU A 92 -13.799 11.723 -1.739 1.00 15.00 A C
+ATOM 883 CD2 LEU A 92 -13.034 13.547 -0.206 1.00 15.00 A C
+ATOM 884 C LEU A 92 -17.388 14.153 0.758 1.00 15.00 A C
+ATOM 885 O LEU A 92 -18.295 13.319 0.724 1.00 15.00 A O
+ATOM 886 N GLN A 93 -17.604 15.458 0.729 1.00 15.00 A N
+ATOM 887 HN GLN A 93 -16.838 16.071 0.782 1.00 15.00 A H
+ATOM 888 CA GLN A 93 -18.944 16.001 0.611 1.00 15.00 A C
+ATOM 889 CB GLN A 93 -19.005 17.428 1.165 1.00 15.00 A C
+ATOM 890 CG GLN A 93 -20.412 18.000 1.233 1.00 15.00 A C
+ATOM 891 CD GLN A 93 -20.462 19.397 1.820 1.00 15.00 A C
+ATOM 892 OE1 GLN A 93 -19.649 19.766 2.669 1.00 15.00 A O
+ATOM 893 NE2 GLN A 93 -21.417 20.189 1.362 1.00 15.00 A N
+ATOM 894 HE21 GLN A 93 -22.024 19.834 0.676 1.00 15.00 A H
+ATOM 895 HE22 GLN A 93 -21.481 21.094 1.722 1.00 15.00 A H
+ATOM 896 C GLN A 93 -19.371 15.985 -0.849 1.00 15.00 A C
+ATOM 897 O GLN A 93 -18.580 16.308 -1.734 1.00 15.00 A O
+ATOM 898 N LEU A 94 -20.610 15.599 -1.095 1.00 15.00 A N
+ATOM 899 HN LEU A 94 -21.194 15.358 -0.341 1.00 15.00 A H
+ATOM 900 CA LEU A 94 -21.135 15.537 -2.449 1.00 15.00 A C
+ATOM 901 CB LEU A 94 -22.183 14.425 -2.575 1.00 15.00 A C
+ATOM 902 CG LEU A 94 -21.716 13.011 -2.220 1.00 15.00 A C
+ATOM 903 CD1 LEU A 94 -22.843 12.008 -2.414 1.00 15.00 A C
+ATOM 904 CD2 LEU A 94 -20.505 12.623 -3.052 1.00 15.00 A C
+ATOM 905 C LEU A 94 -21.736 16.875 -2.856 1.00 15.00 A C
+ATOM 906 O LEU A 94 -22.135 17.669 -2.005 1.00 15.00 A O
+ATOM 907 N ASN A 95 -21.798 17.115 -4.159 1.00 15.00 A N
+ATOM 908 HN ASN A 95 -21.446 16.444 -4.782 1.00 15.00 A H
+ATOM 909 CA ASN A 95 -22.353 18.358 -4.692 1.00 15.00 A C
+ATOM 910 CB ASN A 95 -21.703 18.703 -6.038 1.00 15.00 A C
+ATOM 911 CG ASN A 95 -22.275 17.905 -7.197 1.00 15.00 A C
+ATOM 912 OD1 ASN A 95 -22.038 16.704 -7.313 1.00 15.00 A O
+ATOM 913 ND2 ASN A 95 -23.024 18.568 -8.066 1.00 15.00 A N
+ATOM 914 HD21 ASN A 95 -23.169 19.526 -7.915 1.00 15.00 A H
+ATOM 915 HD22 ASN A 95 -23.404 18.074 -8.821 1.00 15.00 A H
+ATOM 916 C ASN A 95 -23.868 18.257 -4.853 1.00 15.00 A C
+ATOM 917 O ASN A 95 -24.505 19.129 -5.445 1.00 15.00 A O
+ATOM 918 N GLY A 96 -24.435 17.185 -4.328 1.00 15.00 A N
+ATOM 919 HN GLY A 96 -23.878 16.524 -3.869 1.00 15.00 A H
+ATOM 920 CA GLY A 96 -25.862 16.983 -4.414 1.00 15.00 A C
+ATOM 921 C GLY A 96 -26.333 15.892 -3.478 1.00 15.00 A C
+ATOM 922 O GLY A 96 -25.520 15.173 -2.898 1.00 15.00 A O
+ATOM 923 N SER A 97 -27.642 15.779 -3.326 1.00 15.00 A N
+ATOM 924 HN SER A 97 -28.231 16.389 -3.813 1.00 15.00 A H
+ATOM 925 CA SER A 97 -28.232 14.770 -2.463 1.00 15.00 A C
+ATOM 926 CB SER A 97 -29.512 15.308 -1.812 1.00 15.00 A C
+ATOM 927 OG SER A 97 -29.273 15.763 -0.491 1.00 15.00 A O
+ATOM 928 HG SER A 97 -29.928 15.376 0.102 1.00 15.00 A H
+ATOM 929 C SER A 97 -28.558 13.515 -3.260 1.00 15.00 A C
+ATOM 930 O SER A 97 -29.389 13.550 -4.169 1.00 15.00 A O
+ATOM 931 N ALA A 98 -27.889 12.420 -2.931 1.00 15.00 A N
+ATOM 932 HN ALA A 98 -27.211 12.467 -2.220 1.00 15.00 A H
+ATOM 933 CA ALA A 98 -28.126 11.151 -3.600 1.00 15.00 A C
+ATOM 934 CB ALA A 98 -27.114 10.112 -3.140 1.00 15.00 A C
+ATOM 935 C ALA A 98 -29.545 10.671 -3.321 1.00 15.00 A C
+ATOM 936 O ALA A 98 -30.018 10.736 -2.185 1.00 15.00 A O
+ATOM 937 N THR A 99 -30.223 10.204 -4.357 1.00 15.00 A N
+ATOM 938 HN THR A 99 -29.793 10.176 -5.244 1.00 15.00 A H
+ATOM 939 CA THR A 99 -31.583 9.720 -4.214 1.00 15.00 A C
+ATOM 940 CB THR A 99 -32.315 9.712 -5.565 1.00 15.00 A C
+ATOM 941 OG1 THR A 99 -31.934 10.882 -6.301 1.00 15.00 A O
+ATOM 942 HG1 THR A 99 -31.280 11.377 -5.796 1.00 15.00 A H
+ATOM 943 CG2 THR A 99 -33.823 9.723 -5.353 1.00 15.00 A C
+ATOM 944 C THR A 99 -31.590 8.321 -3.604 1.00 15.00 A C
+ATOM 945 O THR A 99 -31.132 7.357 -4.224 1.00 15.00 A O
+ATOM 946 N ILE A 100 -32.086 8.237 -2.378 1.00 15.00 A N
+ATOM 947 HN ILE A 100 -32.411 9.052 -1.945 1.00 15.00 A H
+ATOM 948 CA ILE A 100 -32.162 6.981 -1.648 1.00 15.00 A C
+ATOM 949 CB ILE A 100 -32.550 7.228 -0.167 1.00 15.00 A C
+ATOM 950 CG1 ILE A 100 -31.392 7.885 0.595 1.00 15.00 A C
+ATOM 951 CG2 ILE A 100 -32.986 5.945 0.526 1.00 15.00 A C
+ATOM 952 CD1 ILE A 100 -31.425 9.399 0.588 1.00 15.00 A C
+ATOM 953 C ILE A 100 -33.160 6.024 -2.300 1.00 15.00 A C
+ATOM 954 O ILE A 100 -34.273 6.417 -2.655 1.00 15.00 A O
+ATOM 955 N ASN A 101 -32.740 4.775 -2.473 1.00 15.00 A N
+ATOM 956 HN ASN A 101 -31.832 4.534 -2.171 1.00 15.00 A H
+ATOM 957 CA ASN A 101 -33.574 3.739 -3.070 1.00 15.00 A C
+ATOM 958 CB ASN A 101 -33.782 3.956 -4.579 1.00 15.00 A C
+ATOM 959 CG ASN A 101 -32.493 4.100 -5.366 1.00 15.00 A C
+ATOM 960 OD1 ASN A 101 -31.675 3.186 -5.409 1.00 15.00 A O
+ATOM 961 ND2 ASN A 101 -32.313 5.243 -6.008 1.00 15.00 A N
+ATOM 962 HD21 ASN A 101 -33.012 5.927 -5.942 1.00 15.00 A H
+ATOM 963 HD22 ASN A 101 -31.486 5.362 -6.520 1.00 15.00 A H
+ATOM 964 C ASN A 101 -32.989 2.360 -2.773 1.00 15.00 A C
+ATOM 965 O ASN A 101 -32.031 2.247 -2.014 1.00 15.00 A O
+ATOM 966 N ALA A 102 -33.545 1.319 -3.383 1.00 15.00 A N
+ATOM 967 HN ALA A 102 -34.288 1.469 -4.001 1.00 15.00 A H
+ATOM 968 CA ALA A 102 -33.080 -0.050 -3.150 1.00 15.00 A C
+ATOM 969 CB ALA A 102 -34.080 -1.051 -3.709 1.00 15.00 A C
+ATOM 970 C ALA A 102 -31.685 -0.316 -3.718 1.00 15.00 A C
+ATOM 971 O ALA A 102 -31.076 -1.338 -3.418 1.00 15.00 A O
+ATOM 972 N ASN A 103 -31.182 0.606 -4.525 1.00 15.00 A N
+ATOM 973 HN ASN A 103 -31.698 1.418 -4.709 1.00 15.00 A H
+ATOM 974 CA ASN A 103 -29.866 0.447 -5.134 1.00 15.00 A C
+ATOM 975 CB ASN A 103 -29.944 0.715 -6.642 1.00 15.00 A C
+ATOM 976 CG ASN A 103 -30.927 -0.201 -7.352 1.00 15.00 A C
+ATOM 977 OD1 ASN A 103 -31.012 -1.390 -7.061 1.00 15.00 A O
+ATOM 978 ND2 ASN A 103 -31.694 0.354 -8.279 1.00 15.00 A N
+ATOM 979 HD21 ASN A 103 -31.591 1.310 -8.454 1.00 15.00 A H
+ATOM 980 HD22 ASN A 103 -32.330 -0.221 -8.755 1.00 15.00 A H
+ATOM 981 C ASN A 103 -28.851 1.381 -4.482 1.00 15.00 A C
+ATOM 982 O ASN A 103 -27.641 1.182 -4.595 1.00 15.00 A O
+ATOM 983 N VAL A 104 -29.358 2.400 -3.796 1.00 15.00 A N
+ATOM 984 HN VAL A 104 -30.332 2.487 -3.730 1.00 15.00 A H
+ATOM 985 CA VAL A 104 -28.522 3.381 -3.113 1.00 15.00 A C
+ATOM 986 CB VAL A 104 -28.462 4.720 -3.890 1.00 15.00 A C
+ATOM 987 CG1 VAL A 104 -27.558 5.719 -3.183 1.00 15.00 A C
+ATOM 988 CG2 VAL A 104 -27.997 4.503 -5.323 1.00 15.00 A C
+ATOM 989 C VAL A 104 -29.099 3.643 -1.725 1.00 15.00 A C
+ATOM 990 O VAL A 104 -30.084 4.370 -1.582 1.00 15.00 A O
+ATOM 991 N GLN A 105 -28.493 3.046 -0.709 1.00 15.00 A N
+ATOM 992 HN GLN A 105 -27.695 2.497 -0.880 1.00 15.00 A H
+ATOM 993 CA GLN A 105 -28.970 3.200 0.656 1.00 15.00 A C
+ATOM 994 CB GLN A 105 -29.646 1.908 1.125 1.00 15.00 A C
+ATOM 995 CG GLN A 105 -30.300 2.004 2.494 1.00 15.00 A C
+ATOM 996 CD GLN A 105 -31.507 2.921 2.501 1.00 15.00 A C
+ATOM 997 OE1 GLN A 105 -32.236 3.013 1.519 1.00 15.00 A O
+ATOM 998 NE2 GLN A 105 -31.720 3.615 3.608 1.00 15.00 A N
+ATOM 999 HE21 GLN A 105 -31.094 3.502 4.354 1.00 15.00 A H
+ATOM 1000 HE22 GLN A 105 -32.498 4.209 3.636 1.00 15.00 A H
+ATOM 1001 C GLN A 105 -27.836 3.573 1.604 1.00 15.00 A C
+ATOM 1002 O GLN A 105 -26.712 3.090 1.467 1.00 15.00 A O
+ATOM 1003 N VAL A 106 -28.148 4.437 2.562 1.00 15.00 A N
+ATOM 1004 HN VAL A 106 -29.063 4.779 2.610 1.00 15.00 A H
+ATOM 1005 CA VAL A 106 -27.177 4.883 3.552 1.00 15.00 A C
+ATOM 1006 CB VAL A 106 -27.739 6.066 4.373 1.00 15.00 A C
+ATOM 1007 CG1 VAL A 106 -26.735 6.544 5.408 1.00 15.00 A C
+ATOM 1008 CG2 VAL A 106 -28.143 7.208 3.452 1.00 15.00 A C
+ATOM 1009 C VAL A 106 -26.818 3.730 4.489 1.00 15.00 A C
+ATOM 1010 O VAL A 106 -27.697 2.979 4.922 1.00 15.00 A O
+ATOM 1011 N ALA A 107 -25.532 3.588 4.788 1.00 15.00 A N
+ATOM 1012 HN ALA A 107 -24.882 4.225 4.418 1.00 15.00 A H
+ATOM 1013 CA ALA A 107 -25.062 2.521 5.661 1.00 15.00 A C
+ATOM 1014 CB ALA A 107 -23.673 2.070 5.241 1.00 15.00 A C
+ATOM 1015 C ALA A 107 -25.063 2.948 7.125 1.00 15.00 A C
+ATOM 1016 O ALA A 107 -25.224 4.127 7.442 1.00 15.00 A O
+ATOM 1017 N GLN A 108 -24.879 1.981 8.013 1.00 15.00 A N
+ATOM 1018 HN GLN A 108 -24.750 1.062 7.699 1.00 15.00 A H
+ATOM 1019 CA GLN A 108 -24.858 2.250 9.443 1.00 15.00 A C
+ATOM 1020 CB GLN A 108 -25.797 1.304 10.188 1.00 15.00 A C
+ATOM 1021 CG GLN A 108 -27.271 1.555 9.926 1.00 15.00 A C
+ATOM 1022 CD GLN A 108 -28.165 0.631 10.731 1.00 15.00 A C
+ATOM 1023 OE1 GLN A 108 -27.783 -0.487 11.063 1.00 15.00 A O
+ATOM 1024 NE2 GLN A 108 -29.364 1.092 11.048 1.00 15.00 A N
+ATOM 1025 HE21 GLN A 108 -29.607 1.992 10.751 1.00 15.00 A H
+ATOM 1026 HE22 GLN A 108 -29.959 0.511 11.564 1.00 15.00 A H
+ATOM 1027 C GLN A 108 -23.447 2.138 10.009 1.00 15.00 A C
+ATOM 1028 O GLN A 108 -22.600 1.416 9.475 1.00 15.00 A O
+ATOM 1029 N LEU A 109 -23.210 2.850 11.101 1.00 15.00 A N
+ATOM 1030 HN LEU A 109 -23.935 3.382 11.489 1.00 15.00 A H
+ATOM 1031 CA LEU A 109 -21.913 2.854 11.757 1.00 15.00 A C
+ATOM 1032 CB LEU A 109 -21.324 4.270 11.740 1.00 15.00 A C
+ATOM 1033 CG LEU A 109 -20.956 4.842 10.369 1.00 15.00 A C
+ATOM 1034 CD1 LEU A 109 -20.384 6.244 10.511 1.00 15.00 A C
+ATOM 1035 CD2 LEU A 109 -19.967 3.931 9.656 1.00 15.00 A C
+ATOM 1036 C LEU A 109 -22.055 2.376 13.197 1.00 15.00 A C
+ATOM 1037 O LEU A 109 -23.140 2.455 13.775 1.00 15.00 A O
+ATOM 1038 N PRO A 110 -20.971 1.850 13.788 1.00 15.00 A N
+ATOM 1039 CA PRO A 110 -20.977 1.378 15.162 1.00 15.00 A C
+ATOM 1040 CB PRO A 110 -19.802 0.388 15.215 1.00 15.00 A C
+ATOM 1041 CG PRO A 110 -19.152 0.431 13.866 1.00 15.00 A C
+ATOM 1042 CD PRO A 110 -19.659 1.660 13.170 1.00 15.00 A C
+ATOM 1043 C PRO A 110 -20.734 2.522 16.140 1.00 15.00 A C
+ATOM 1044 O PRO A 110 -20.479 3.655 15.736 1.00 15.00 A O
+ATOM 1045 N ALA A 111 -20.807 2.216 17.425 1.00 15.00 A N
+ATOM 1046 HN ALA A 111 -20.998 1.297 17.684 1.00 15.00 A H
+ATOM 1047 CA ALA A 111 -20.601 3.217 18.458 1.00 15.00 A C
+ATOM 1048 CB ALA A 111 -21.242 2.766 19.762 1.00 15.00 A C
+ATOM 1049 C ALA A 111 -19.117 3.500 18.663 1.00 15.00 A C
+ATOM 1050 O ALA A 111 -18.267 2.644 18.399 1.00 15.00 A O
+ATOM 1051 N GLN A 112 -18.822 4.704 19.126 1.00 15.00 A N
+ATOM 1052 HN GLN A 112 -19.550 5.335 19.300 1.00 15.00 A H
+ATOM 1053 CA GLN A 112 -17.454 5.128 19.386 1.00 15.00 A C
+ATOM 1054 CB GLN A 112 -17.463 6.591 19.840 1.00 15.00 A C
+ATOM 1055 CG GLN A 112 -16.111 7.147 20.265 1.00 15.00 A C
+ATOM 1056 CD GLN A 112 -15.237 7.553 19.094 1.00 15.00 A C
+ATOM 1057 OE1 GLN A 112 -15.727 7.873 18.012 1.00 15.00 A O
+ATOM 1058 NE2 GLN A 112 -13.932 7.561 19.309 1.00 15.00 A N
+ATOM 1059 HE21 GLN A 112 -13.607 7.307 20.197 1.00 15.00 A H
+ATOM 1060 HE22 GLN A 112 -13.340 7.828 18.568 1.00 15.00 A H
+ATOM 1061 C GLN A 112 -16.815 4.252 20.461 1.00 15.00 A C
+ATOM 1062 O GLN A 112 -17.330 4.145 21.573 1.00 15.00 A O
+ATOM 1063 N GLY A 113 -15.707 3.609 20.115 1.00 15.00 A N
+ATOM 1064 HN GLY A 113 -15.358 3.707 19.203 1.00 15.00 A H
+ATOM 1065 CA GLY A 113 -15.015 2.765 21.068 1.00 15.00 A C
+ATOM 1066 C GLY A 113 -15.378 1.299 20.936 1.00 15.00 A C
+ATOM 1067 O GLY A 113 -14.837 0.455 21.656 1.00 15.00 A O
+ATOM 1068 N ARG A 114 -16.290 0.987 20.022 1.00 15.00 A N
+ATOM 1069 HN ARG A 114 -16.697 1.700 19.481 1.00 15.00 A H
+ATOM 1070 CA ARG A 114 -16.702 -0.393 19.812 1.00 15.00 A C
+ATOM 1071 CB ARG A 114 -18.072 -0.484 19.128 1.00 15.00 A C
+ATOM 1072 CG ARG A 114 -18.500 -1.903 18.763 1.00 15.00 A C
+ATOM 1073 CD ARG A 114 -18.658 -2.780 19.996 1.00 15.00 A C
+ATOM 1074 NE ARG A 114 -19.992 -2.661 20.586 1.00 15.00 A N
+ATOM 1075 HE ARG A 114 -20.692 -2.265 20.026 1.00 15.00 A H
+ATOM 1076 CZ ARG A 114 -20.303 -3.053 21.823 1.00 15.00 A C
+ATOM 1077 NH1 ARG A 114 -19.377 -3.605 22.601 1.00 15.00 A N
+ATOM 1078 HH11 ARG A 114 -19.617 -3.915 23.566 1.00 15.00 A H
+ATOM 1079 HH12 ARG A 114 -18.403 -3.726 22.249 1.00 15.00 A H
+ATOM 1080 NH2 ARG A 114 -21.544 -2.897 22.277 1.00 15.00 A N
+ATOM 1081 HH21 ARG A 114 -21.794 -3.205 23.241 1.00 15.00 A H
+ATOM 1082 HH22 ARG A 114 -22.273 -2.461 21.672 1.00 15.00 A H
+ATOM 1083 C ARG A 114 -15.646 -1.166 19.028 1.00 15.00 A C
+ATOM 1084 O ARG A 114 -15.698 -1.256 17.801 1.00 15.00 A O
+ATOM 1085 N ARG A 115 -14.674 -1.692 19.750 1.00 15.00 A N
+ATOM 1086 HN ARG A 115 -14.668 -1.543 20.717 1.00 15.00 A H
+ATOM 1087 CA ARG A 115 -13.610 -2.472 19.144 1.00 15.00 A C
+ATOM 1088 CB ARG A 115 -12.355 -2.444 20.023 1.00 15.00 A C
+ATOM 1089 CG ARG A 115 -12.522 -3.115 21.379 1.00 15.00 A C
+ATOM 1090 CD ARG A 115 -11.242 -3.037 22.198 1.00 15.00 A C
+ATOM 1091 NE ARG A 115 -10.941 -1.666 22.620 1.00 15.00 A N
+ATOM 1092 HE ARG A 115 -11.134 -0.950 21.976 1.00 15.00 A H
+ATOM 1093 CZ ARG A 115 -10.432 -1.343 23.812 1.00 15.00 A C
+ATOM 1094 NH1 ARG A 115 -10.164 -2.292 24.706 1.00 15.00 A N
+ATOM 1095 HH11 ARG A 115 -10.352 -3.292 24.479 1.00 15.00 A H
+ATOM 1096 HH12 ARG A 115 -9.767 -2.042 25.637 1.00 15.00 A H
+ATOM 1097 NH2 ARG A 115 -10.195 -0.068 24.113 1.00 15.00 A N
+ATOM 1098 HH21 ARG A 115 -10.407 0.683 23.420 1.00 15.00 A H
+ATOM 1099 HH22 ARG A 115 -9.798 0.189 25.042 1.00 15.00 A H
+ATOM 1100 C ARG A 115 -14.075 -3.908 18.931 1.00 15.00 A C
+ATOM 1101 O ARG A 115 -15.106 -4.318 19.470 1.00 15.00 A O
+ATOM 1102 N LEU A 116 -13.318 -4.661 18.151 1.00 15.00 A N
+ATOM 1103 HN LEU A 116 -12.506 -4.281 17.760 1.00 15.00 A H
+ATOM 1104 CA LEU A 116 -13.655 -6.048 17.871 1.00 15.00 A C
+ATOM 1105 CB LEU A 116 -13.768 -6.279 16.362 1.00 15.00 A C
+ATOM 1106 CG LEU A 116 -14.929 -5.572 15.662 1.00 15.00 A C
+ATOM 1107 CD1 LEU A 116 -14.839 -5.760 14.157 1.00 15.00 A C
+ATOM 1108 CD2 LEU A 116 -16.263 -6.085 16.188 1.00 15.00 A C
+ATOM 1109 C LEU A 116 -12.620 -6.984 18.480 1.00 15.00 A C
+ATOM 1110 O LEU A 116 -11.640 -6.530 19.073 1.00 15.00 A O
+ATOM 1111 N GLY A 117 -12.838 -8.283 18.333 1.00 15.00 A N
+ATOM 1112 HN GLY A 117 -13.628 -8.587 17.840 1.00 15.00 A H
+ATOM 1113 CA GLY A 117 -11.915 -9.255 18.880 1.00 15.00 A C
+ATOM 1114 C GLY A 117 -11.594 -10.356 17.895 1.00 15.00 A C
+ATOM 1115 O GLY A 117 -12.364 -10.600 16.962 1.00 15.00 A O
+ATOM 1116 N ASN A 118 -10.454 -11.012 18.101 1.00 15.00 A N
+ATOM 1117 HN ASN A 118 -9.890 -10.752 18.857 1.00 15.00 A H
+ATOM 1118 CA ASN A 118 -10.011 -12.102 17.235 1.00 15.00 A C
+ATOM 1119 CB ASN A 118 -8.685 -12.689 17.739 1.00 15.00 A C
+ATOM 1120 CG ASN A 118 -8.339 -14.040 17.125 1.00 15.00 A C
+ATOM 1121 OD1 ASN A 118 -7.938 -14.130 15.962 1.00 15.00 A O
+ATOM 1122 ND2 ASN A 118 -8.475 -15.101 17.912 1.00 15.00 A N
+ATOM 1123 HD21 ASN A 118 -8.789 -14.959 18.831 1.00 15.00 A H
+ATOM 1124 HD22 ASN A 118 -8.261 -15.982 17.544 1.00 15.00 A H
+ATOM 1125 C ASN A 118 -11.070 -13.189 17.135 1.00 15.00 A C
+ATOM 1126 O ASN A 118 -11.313 -13.924 18.091 1.00 15.00 A O
+ATOM 1127 N GLY A 119 -11.709 -13.271 15.979 1.00 15.00 A N
+ATOM 1128 HN GLY A 119 -11.479 -12.645 15.256 1.00 15.00 A H
+ATOM 1129 CA GLY A 119 -12.734 -14.270 15.777 1.00 15.00 A C
+ATOM 1130 C GLY A 119 -13.968 -13.720 15.090 1.00 15.00 A C
+ATOM 1131 O GLY A 119 -14.749 -14.477 14.515 1.00 15.00 A O
+ATOM 1132 N VAL A 120 -14.150 -12.404 15.143 1.00 15.00 A N
+ATOM 1133 HN VAL A 120 -13.497 -11.845 15.617 1.00 15.00 A H
+ATOM 1134 CA VAL A 120 -15.304 -11.777 14.510 1.00 15.00 A C
+ATOM 1135 CB VAL A 120 -15.471 -10.296 14.924 1.00 15.00 A C
+ATOM 1136 CG1 VAL A 120 -16.652 -9.664 14.200 1.00 15.00 A C
+ATOM 1137 CG2 VAL A 120 -15.650 -10.179 16.430 1.00 15.00 A C
+ATOM 1138 C VAL A 120 -15.211 -11.884 12.990 1.00 15.00 A C
+ATOM 1139 O VAL A 120 -14.262 -11.386 12.378 1.00 15.00 A O
+ATOM 1140 N GLN A 121 -16.186 -12.555 12.393 1.00 15.00 A N
+ATOM 1141 HN GLN A 121 -16.902 -12.942 12.937 1.00 15.00 A H
+ATOM 1142 CA GLN A 121 -16.221 -12.728 10.952 1.00 15.00 A C
+ATOM 1143 CB GLN A 121 -17.052 -13.957 10.575 1.00 15.00 A C
+ATOM 1144 CG GLN A 121 -16.745 -14.516 9.193 1.00 15.00 A C
+ATOM 1145 CD GLN A 121 -17.730 -15.585 8.763 1.00 15.00 A C
+ATOM 1146 OE1 GLN A 121 -18.907 -15.536 9.109 1.00 15.00 A O
+ATOM 1147 NE2 GLN A 121 -17.257 -16.561 8.005 1.00 15.00 A N
+ATOM 1148 HE21 GLN A 121 -16.308 -16.544 7.764 1.00 15.00 A H
+ATOM 1149 HE22 GLN A 121 -17.876 -17.264 7.720 1.00 15.00 A H
+ATOM 1150 C GLN A 121 -16.790 -11.483 10.285 1.00 15.00 A C
+ATOM 1151 O GLN A 121 -17.810 -10.944 10.718 1.00 15.00 A O
+ATOM 1152 N CYS A 122 -16.125 -11.034 9.238 1.00 15.00 A N
+ATOM 1153 HN CYS A 122 -15.323 -11.518 8.936 1.00 15.00 A H
+ATOM 1154 CA CYS A 122 -16.547 -9.854 8.507 1.00 15.00 A C
+ATOM 1155 C CYS A 122 -16.541 -10.136 7.013 1.00 15.00 A C
+ATOM 1156 O CYS A 122 -16.132 -11.215 6.577 1.00 15.00 A O
+ATOM 1157 CB CYS A 122 -15.612 -8.683 8.815 1.00 15.00 A C
+ATOM 1158 SG CYS A 122 -15.563 -8.196 10.568 1.00 15.00 A S
+ATOM 1159 N LEU A 123 -17.002 -9.173 6.233 1.00 15.00 A N
+ATOM 1160 HN LEU A 123 -17.332 -8.341 6.642 1.00 15.00 A H
+ATOM 1161 CA LEU A 123 -17.037 -9.308 4.787 1.00 15.00 A C
+ATOM 1162 CB LEU A 123 -18.477 -9.507 4.307 1.00 15.00 A C
+ATOM 1163 CG LEU A 123 -18.657 -9.862 2.829 1.00 15.00 A C
+ATOM 1164 CD1 LEU A 123 -18.558 -11.363 2.617 1.00 15.00 A C
+ATOM 1165 CD2 LEU A 123 -19.982 -9.335 2.311 1.00 15.00 A C
+ATOM 1166 C LEU A 123 -16.434 -8.066 4.144 1.00 15.00 A C
+ATOM 1167 O LEU A 123 -16.721 -6.943 4.561 1.00 15.00 A O
+ATOM 1168 N ALA A 124 -15.589 -8.269 3.147 1.00 15.00 A N
+ATOM 1169 HN ALA A 124 -15.393 -9.191 2.863 1.00 15.00 A H
+ATOM 1170 CA ALA A 124 -14.947 -7.162 2.454 1.00 15.00 A C
+ATOM 1171 CB ALA A 124 -13.444 -7.190 2.692 1.00 15.00 A C
+ATOM 1172 C ALA A 124 -15.249 -7.210 0.962 1.00 15.00 A C
+ATOM 1173 O ALA A 124 -15.129 -8.264 0.333 1.00 15.00 A O
+ATOM 1174 N MET A 125 -15.660 -6.078 0.408 1.00 15.00 A N
+ATOM 1175 HN MET A 125 -15.762 -5.279 0.969 1.00 15.00 A H
+ATOM 1176 CA MET A 125 -15.967 -5.986 -1.013 1.00 15.00 A C
+ATOM 1177 CB MET A 125 -17.464 -5.730 -1.247 1.00 15.00 A C
+ATOM 1178 CG MET A 125 -17.976 -4.388 -0.746 1.00 15.00 A C
+ATOM 1179 SD MET A 125 -18.181 -4.330 1.044 1.00 15.00 A S
+ATOM 1180 CE MET A 125 -19.403 -5.616 1.289 1.00 15.00 A C
+ATOM 1181 C MET A 125 -15.116 -4.902 -1.671 1.00 15.00 A C
+ATOM 1182 O MET A 125 -14.803 -3.896 -1.040 1.00 15.00 A O
+ATOM 1183 N GLY A 126 -14.740 -5.108 -2.932 1.00 15.00 A N
+ATOM 1184 HN GLY A 126 -15.025 -5.926 -3.396 1.00 15.00 A H
+ATOM 1185 CA GLY A 126 -13.913 -4.131 -3.623 1.00 15.00 A C
+ATOM 1186 C GLY A 126 -14.082 -4.151 -5.133 1.00 15.00 A C
+ATOM 1187 O GLY A 126 -15.019 -4.765 -5.650 1.00 15.00 A O
+ATOM 1188 N TRP A 127 -13.153 -3.491 -5.829 1.00 15.00 A N
+ATOM 1189 HN TRP A 127 -12.411 -3.076 -5.339 1.00 15.00 A H
+ATOM 1190 CA TRP A 127 -13.170 -3.390 -7.290 1.00 15.00 A C
+ATOM 1191 CB TRP A 127 -14.002 -2.173 -7.724 1.00 15.00 A C
+ATOM 1192 CG TRP A 127 -15.465 -2.414 -7.960 1.00 15.00 A C
+ATOM 1193 CD1 TRP A 127 -16.029 -3.302 -8.831 1.00 15.00 A C
+ATOM 1194 CD2 TRP A 127 -16.554 -1.725 -7.335 1.00 15.00 A C
+ATOM 1195 NE1 TRP A 127 -17.400 -3.208 -8.784 1.00 15.00 A N
+ATOM 1196 HE1 TRP A 127 -18.029 -3.743 -9.318 1.00 15.00 A H
+ATOM 1197 CE2 TRP A 127 -17.746 -2.251 -7.869 1.00 15.00 A C
+ATOM 1198 CE3 TRP A 127 -16.636 -0.716 -6.369 1.00 15.00 A C
+ATOM 1199 CZ2 TRP A 127 -19.002 -1.801 -7.473 1.00 15.00 A C
+ATOM 1200 CZ3 TRP A 127 -17.884 -0.272 -5.979 1.00 15.00 A C
+ATOM 1201 CH2 TRP A 127 -19.050 -0.814 -6.528 1.00 15.00 A C
+ATOM 1202 C TRP A 127 -11.743 -3.200 -7.825 1.00 15.00 A C
+ATOM 1203 O TRP A 127 -11.554 -2.760 -8.960 1.00 15.00 A O
+ATOM 1204 N GLY A 128 -10.743 -3.528 -7.010 1.00 15.00 A N
+ATOM 1205 HN GLY A 128 -10.946 -3.901 -6.118 1.00 15.00 A H
+ATOM 1206 CA GLY A 128 -9.356 -3.357 -7.422 1.00 15.00 A C
+ATOM 1207 C GLY A 128 -8.827 -4.483 -8.294 1.00 15.00 A C
+ATOM 1208 O GLY A 128 -9.572 -5.081 -9.066 1.00 15.00 A O
+ATOM 1209 N LEU A 129 -7.534 -4.768 -8.173 1.00 15.00 A N
+ATOM 1210 HN LEU A 129 -6.991 -4.257 -7.537 1.00 15.00 A H
+ATOM 1211 CA LEU A 129 -6.905 -5.826 -8.958 1.00 15.00 A C
+ATOM 1212 CB LEU A 129 -5.384 -5.647 -8.993 1.00 15.00 A C
+ATOM 1213 CG LEU A 129 -4.846 -4.276 -9.402 1.00 15.00 A C
+ATOM 1214 CD1 LEU A 129 -3.343 -4.223 -9.178 1.00 15.00 A C
+ATOM 1215 CD2 LEU A 129 -5.181 -3.973 -10.854 1.00 15.00 A C
+ATOM 1216 C LEU A 129 -7.217 -7.191 -8.364 1.00 15.00 A C
+ATOM 1217 O LEU A 129 -7.305 -7.340 -7.147 1.00 15.00 A O
+ATOM 1218 N LEU A 130 -7.358 -8.191 -9.218 1.00 15.00 A N
+ATOM 1219 HN LEU A 130 -7.268 -8.015 -10.180 1.00 15.00 A H
+ATOM 1220 CA LEU A 130 -7.644 -9.545 -8.763 1.00 15.00 A C
+ATOM 1221 CB LEU A 130 -8.603 -10.254 -9.725 1.00 15.00 A C
+ATOM 1222 CG LEU A 130 -9.984 -9.616 -9.901 1.00 15.00 A C
+ATOM 1223 CD1 LEU A 130 -10.043 -8.804 -11.185 1.00 15.00 A C
+ATOM 1224 CD2 LEU A 130 -11.072 -10.678 -9.883 1.00 15.00 A C
+ATOM 1225 C LEU A 130 -6.348 -10.340 -8.613 1.00 15.00 A C
+ATOM 1226 O LEU A 130 -6.256 -11.497 -9.040 1.00 15.00 A O
+ATOM 1227 N GLY A 131 -5.354 -9.708 -7.999 1.00 15.00 A N
+ATOM 1228 HN GLY A 131 -5.498 -8.791 -7.681 1.00 15.00 A H
+ATOM 1229 CA GLY A 131 -4.066 -10.341 -7.795 1.00 15.00 A C
+ATOM 1230 C GLY A 131 -3.030 -9.820 -8.766 1.00 15.00 A C
+ATOM 1231 O GLY A 131 -2.823 -8.610 -8.874 1.00 15.00 A O
+ATOM 1232 N ARG A 132 -2.355 -10.729 -9.452 1.00 15.00 A N
+ATOM 1233 HN ARG A 132 -2.528 -11.679 -9.290 1.00 15.00 A H
+ATOM 1234 CA ARG A 132 -1.357 -10.346 -10.441 1.00 15.00 A C
+ATOM 1235 CB ARG A 132 -0.020 -11.041 -10.190 1.00 15.00 A C
+ATOM 1236 CG ARG A 132 0.783 -10.404 -9.069 1.00 15.00 A C
+ATOM 1237 CD ARG A 132 0.766 -8.888 -9.188 1.00 15.00 A C
+ATOM 1238 NE ARG A 132 1.257 -8.230 -7.980 1.00 15.00 A N
+ATOM 1239 HE ARG A 132 2.206 -8.373 -7.744 1.00 15.00 A H
+ATOM 1240 CZ ARG A 132 0.522 -7.434 -7.207 1.00 15.00 A C
+ATOM 1241 NH1 ARG A 132 -0.749 -7.182 -7.515 1.00 15.00 A N
+ATOM 1242 HH11 ARG A 132 -1.181 -7.610 -8.369 1.00 15.00 A H
+ATOM 1243 HH12 ARG A 132 -1.324 -6.560 -6.912 1.00 15.00 A H
+ATOM 1244 NH2 ARG A 132 1.056 -6.903 -6.111 1.00 15.00 A N
+ATOM 1245 HH21 ARG A 132 2.053 -7.116 -5.856 1.00 15.00 A H
+ATOM 1246 HH22 ARG A 132 0.493 -6.279 -5.500 1.00 15.00 A H
+ATOM 1247 C ARG A 132 -1.880 -10.640 -11.835 1.00 15.00 A C
+ATOM 1248 O ARG A 132 -1.272 -10.277 -12.840 1.00 15.00 A O
+ATOM 1249 N ASN A 133 -3.020 -11.306 -11.870 1.00 15.00 A N
+ATOM 1250 HN ASN A 133 -3.444 -11.561 -11.027 1.00 15.00 A H
+ATOM 1251 CA ASN A 133 -3.677 -11.651 -13.113 1.00 15.00 A C
+ATOM 1252 CB ASN A 133 -3.929 -13.161 -13.194 1.00 15.00 A C
+ATOM 1253 CG ASN A 133 -2.679 -13.984 -12.947 1.00 15.00 A C
+ATOM 1254 OD1 ASN A 133 -2.353 -14.304 -11.806 1.00 15.00 A O
+ATOM 1255 ND2 ASN A 133 -1.974 -14.336 -14.013 1.00 15.00 A N
+ATOM 1256 HD21 ASN A 133 -2.289 -14.051 -14.894 1.00 15.00 A H
+ATOM 1257 HD22 ASN A 133 -1.163 -14.867 -13.872 1.00 15.00 A H
+ATOM 1258 C ASN A 133 -4.996 -10.904 -13.160 1.00 15.00 A C
+ATOM 1259 O ASN A 133 -5.655 -10.761 -12.127 1.00 15.00 A O
+ATOM 1260 N ARG A 134 -5.374 -10.441 -14.350 1.00 15.00 A N
+ATOM 1261 HN ARG A 134 -4.791 -10.599 -15.120 1.00 15.00 A H
+ATOM 1262 CA ARG A 134 -6.607 -9.674 -14.549 1.00 15.00 A C
+ATOM 1263 CB ARG A 134 -7.836 -10.314 -13.875 1.00 15.00 A C
+ATOM 1264 CG ARG A 134 -8.364 -11.580 -14.539 1.00 15.00 A C
+ATOM 1265 CD ARG A 134 -7.703 -12.838 -13.987 1.00 15.00 A C
+ATOM 1266 NE ARG A 134 -7.488 -12.770 -12.538 1.00 15.00 A N
+ATOM 1267 HE ARG A 134 -7.133 -11.920 -12.176 1.00 15.00 A H
+ATOM 1268 CZ ARG A 134 -7.733 -13.773 -11.693 1.00 15.00 A C
+ATOM 1269 NH1 ARG A 134 -8.203 -14.932 -12.146 1.00 15.00 A N
+ATOM 1270 HH11 ARG A 134 -8.393 -15.716 -11.487 1.00 15.00 A H
+ATOM 1271 HH12 ARG A 134 -8.386 -15.060 -13.163 1.00 15.00 A H
+ATOM 1272 NH2 ARG A 134 -7.480 -13.624 -10.396 1.00 15.00 A N
+ATOM 1273 HH21 ARG A 134 -7.667 -14.403 -9.731 1.00 15.00 A H
+ATOM 1274 HH22 ARG A 134 -7.086 -12.719 -10.033 1.00 15.00 A H
+ATOM 1275 C ARG A 134 -6.414 -8.240 -14.061 1.00 15.00 A C
+ATOM 1276 O ARG A 134 -5.555 -7.973 -13.223 1.00 15.00 A O
+ATOM 1277 N GLY A 135 -7.199 -7.320 -14.596 1.00 15.00 A N
+ATOM 1278 HN GLY A 135 -7.869 -7.582 -15.258 1.00 15.00 A H
+ATOM 1279 CA GLY A 135 -7.080 -5.936 -14.194 1.00 15.00 A C
+ATOM 1280 C GLY A 135 -7.949 -5.615 -13.000 1.00 15.00 A C
+ATOM 1281 O GLY A 135 -7.873 -6.284 -11.968 1.00 15.00 A O
+ATOM 1282 N ILE A 136 -8.780 -4.598 -13.146 1.00 15.00 A N
+ATOM 1283 HN ILE A 136 -8.797 -4.114 -13.994 1.00 15.00 A H
+ATOM 1284 CA ILE A 136 -9.676 -4.188 -12.080 1.00 15.00 A C
+ATOM 1285 CB ILE A 136 -10.017 -2.685 -12.162 1.00 15.00 A C
+ATOM 1286 CG1 ILE A 136 -10.380 -2.288 -13.599 1.00 15.00 A C
+ATOM 1287 CG2 ILE A 136 -8.858 -1.848 -11.639 1.00 15.00 A C
+ATOM 1288 CD1 ILE A 136 -10.899 -0.872 -13.738 1.00 15.00 A C
+ATOM 1289 C ILE A 136 -10.962 -4.996 -12.127 1.00 15.00 A C
+ATOM 1290 O ILE A 136 -11.438 -5.364 -13.208 1.00 15.00 A O
+ATOM 1291 N ALA A 137 -11.498 -5.294 -10.958 1.00 15.00 A N
+ATOM 1292 HN ALA A 137 -11.043 -5.002 -10.134 1.00 15.00 A H
+ATOM 1293 CA ALA A 137 -12.734 -6.043 -10.854 1.00 15.00 A C
+ATOM 1294 CB ALA A 137 -13.082 -6.296 -9.397 1.00 15.00 A C
+ATOM 1295 C ALA A 137 -13.853 -5.284 -11.543 1.00 15.00 A C
+ATOM 1296 O ALA A 137 -14.243 -4.205 -11.109 1.00 15.00 A O
+ATOM 1297 N SER A 138 -14.340 -5.838 -12.637 1.00 15.00 A N
+ATOM 1298 HN SER A 138 -13.963 -6.683 -12.953 1.00 15.00 A H
+ATOM 1299 CA SER A 138 -15.412 -5.216 -13.391 1.00 15.00 A C
+ATOM 1300 CB SER A 138 -15.554 -5.929 -14.733 1.00 15.00 A C
+ATOM 1301 OG SER A 138 -14.326 -6.550 -15.085 1.00 15.00 A O
+ATOM 1302 HG SER A 138 -13.595 -5.965 -14.853 1.00 15.00 A H
+ATOM 1303 C SER A 138 -16.718 -5.279 -12.605 1.00 15.00 A C
+ATOM 1304 O SER A 138 -17.600 -4.442 -12.775 1.00 15.00 A O
+ATOM 1305 N VAL A 139 -16.816 -6.272 -11.730 1.00 15.00 A N
+ATOM 1306 HN VAL A 139 -16.056 -6.878 -11.616 1.00 15.00 A H
+ATOM 1307 CA VAL A 139 -17.999 -6.459 -10.900 1.00 15.00 A C
+ATOM 1308 CB VAL A 139 -18.737 -7.779 -11.212 1.00 15.00 A C
+ATOM 1309 CG1 VAL A 139 -19.456 -7.697 -12.549 1.00 15.00 A C
+ATOM 1310 CG2 VAL A 139 -17.770 -8.952 -11.193 1.00 15.00 A C
+ATOM 1311 C VAL A 139 -17.611 -6.445 -9.430 1.00 15.00 A C
+ATOM 1312 O VAL A 139 -16.455 -6.691 -9.088 1.00 15.00 A O
+ATOM 1313 N LEU A 140 -18.579 -6.149 -8.575 1.00 15.00 A N
+ATOM 1314 HN LEU A 140 -19.474 -5.955 -8.922 1.00 15.00 A H
+ATOM 1315 CA LEU A 140 -18.352 -6.093 -7.139 1.00 15.00 A C
+ATOM 1316 CB LEU A 140 -19.608 -5.581 -6.427 1.00 15.00 A C
+ATOM 1317 CG LEU A 140 -19.492 -5.350 -4.919 1.00 15.00 A C
+ATOM 1318 CD1 LEU A 140 -18.456 -4.279 -4.618 1.00 15.00 A C
+ATOM 1319 CD2 LEU A 140 -20.843 -4.975 -4.328 1.00 15.00 A C
+ATOM 1320 C LEU A 140 -17.944 -7.456 -6.586 1.00 15.00 A C
+ATOM 1321 O LEU A 140 -18.692 -8.429 -6.691 1.00 15.00 A O
+ATOM 1322 N GLN A 141 -16.746 -7.516 -6.018 1.00 15.00 A N
+ATOM 1323 HN GLN A 141 -16.190 -6.705 -5.996 1.00 15.00 A H
+ATOM 1324 CA GLN A 141 -16.222 -8.744 -5.432 1.00 15.00 A C
+ATOM 1325 CB GLN A 141 -14.738 -8.884 -5.776 1.00 15.00 A C
+ATOM 1326 CG GLN A 141 -14.456 -9.193 -7.236 1.00 15.00 A C
+ATOM 1327 CD GLN A 141 -14.637 -10.660 -7.562 1.00 15.00 A C
+ATOM 1328 OE1 GLN A 141 -15.695 -11.083 -8.030 1.00 15.00 A O
+ATOM 1329 NE2 GLN A 141 -13.602 -11.449 -7.315 1.00 15.00 A N
+ATOM 1330 HE21 GLN A 141 -12.787 -11.039 -6.944 1.00 15.00 A H
+ATOM 1331 HE22 GLN A 141 -13.694 -12.405 -7.499 1.00 15.00 A H
+ATOM 1332 C GLN A 141 -16.380 -8.701 -3.918 1.00 15.00 A C
+ATOM 1333 O GLN A 141 -16.270 -7.634 -3.325 1.00 15.00 A O
+ATOM 1334 N GLU A 142 -16.644 -9.847 -3.298 1.00 15.00 A N
+ATOM 1335 HN GLU A 142 -16.737 -10.671 -3.833 1.00 15.00 A H
+ATOM 1336 CA GLU A 142 -16.804 -9.915 -1.845 1.00 15.00 A C
+ATOM 1337 CB GLU A 142 -18.279 -9.831 -1.442 1.00 15.00 A C
+ATOM 1338 CG GLU A 142 -19.147 -10.951 -1.994 1.00 15.00 A C
+ATOM 1339 CD GLU A 142 -20.440 -11.124 -1.226 1.00 15.00 A C
+ATOM 1340 OE1 GLU A 142 -21.219 -10.150 -1.134 1.00 15.00 A O
+ATOM 1341 OE2 GLU A 142 -20.675 -12.243 -0.716 1.00 15.00 A O
+ATOM 1342 C GLU A 142 -16.170 -11.183 -1.272 1.00 15.00 A C
+ATOM 1343 O GLU A 142 -16.178 -12.236 -1.908 1.00 15.00 A O
+ATOM 1344 N LEU A 143 -15.622 -11.081 -0.068 1.00 15.00 A N
+ATOM 1345 HN LEU A 143 -15.637 -10.211 0.394 1.00 15.00 A H
+ATOM 1346 CA LEU A 143 -14.988 -12.221 0.582 1.00 15.00 A C
+ATOM 1347 CB LEU A 143 -13.498 -12.256 0.237 1.00 15.00 A C
+ATOM 1348 CG LEU A 143 -12.654 -13.309 0.953 1.00 15.00 A C
+ATOM 1349 CD1 LEU A 143 -12.935 -14.698 0.399 1.00 15.00 A C
+ATOM 1350 CD2 LEU A 143 -11.178 -12.968 0.847 1.00 15.00 A C
+ATOM 1351 C LEU A 143 -15.164 -12.163 2.096 1.00 15.00 A C
+ATOM 1352 O LEU A 143 -15.218 -11.080 2.682 1.00 15.00 A O
+ATOM 1353 N ASN A 144 -15.262 -13.335 2.719 1.00 15.00 A N
+ATOM 1354 HN ASN A 144 -15.223 -14.158 2.193 1.00 15.00 A H
+ATOM 1355 CA ASN A 144 -15.415 -13.425 4.164 1.00 15.00 A C
+ATOM 1356 CB ASN A 144 -16.216 -14.668 4.566 1.00 15.00 A C
+ATOM 1357 CG ASN A 144 -17.710 -14.510 4.367 1.00 15.00 A C
+ATOM 1358 OD1 ASN A 144 -18.255 -14.910 3.338 1.00 15.00 A O
+ATOM 1359 ND2 ASN A 144 -18.384 -13.929 5.349 1.00 15.00 A N
+ATOM 1360 HD21 ASN A 144 -17.888 -13.633 6.143 1.00 15.00 A H
+ATOM 1361 HD22 ASN A 144 -19.352 -13.820 5.246 1.00 15.00 A H
+ATOM 1362 C ASN A 144 -14.055 -13.460 4.842 1.00 15.00 A C
+ATOM 1363 O ASN A 144 -13.264 -14.378 4.629 1.00 15.00 A O
+ATOM 1364 N VAL A 145 -13.795 -12.458 5.658 1.00 15.00 A N
+ATOM 1365 HN VAL A 145 -14.479 -11.768 5.796 1.00 15.00 A H
+ATOM 1366 CA VAL A 145 -12.541 -12.359 6.385 1.00 15.00 A C
+ATOM 1367 CB VAL A 145 -11.792 -11.043 6.075 1.00 15.00 A C
+ATOM 1368 CG1 VAL A 145 -11.083 -11.132 4.732 1.00 15.00 A C
+ATOM 1369 CG2 VAL A 145 -12.747 -9.858 6.097 1.00 15.00 A C
+ATOM 1370 C VAL A 145 -12.815 -12.445 7.879 1.00 15.00 A C
+ATOM 1371 O VAL A 145 -13.970 -12.420 8.305 1.00 15.00 A O
+ATOM 1372 N THR A 146 -11.771 -12.567 8.672 1.00 15.00 A N
+ATOM 1373 HN THR A 146 -10.870 -12.612 8.286 1.00 15.00 A H
+ATOM 1374 CA THR A 146 -11.931 -12.648 10.112 1.00 15.00 A C
+ATOM 1375 CB THR A 146 -11.599 -14.063 10.625 1.00 15.00 A C
+ATOM 1376 OG1 THR A 146 -11.794 -15.015 9.571 1.00 15.00 A O
+ATOM 1377 HG1 THR A 146 -12.570 -14.767 9.057 1.00 15.00 A H
+ATOM 1378 CG2 THR A 146 -12.494 -14.430 11.799 1.00 15.00 A C
+ATOM 1379 C THR A 146 -11.010 -11.655 10.802 1.00 15.00 A C
+ATOM 1380 O THR A 146 -9.838 -11.537 10.435 1.00 15.00 A O
+ATOM 1381 N VAL A 147 -11.545 -10.917 11.769 1.00 15.00 A N
+ATOM 1382 HN VAL A 147 -12.503 -11.014 11.981 1.00 15.00 A H
+ATOM 1383 CA VAL A 147 -10.744 -9.961 12.518 1.00 15.00 A C
+ATOM 1384 CB VAL A 147 -11.617 -9.068 13.425 1.00 15.00 A C
+ATOM 1385 CG1 VAL A 147 -10.754 -8.083 14.203 1.00 15.00 A C
+ATOM 1386 CG2 VAL A 147 -12.652 -8.324 12.597 1.00 15.00 A C
+ATOM 1387 C VAL A 147 -9.741 -10.730 13.369 1.00 15.00 A C
+ATOM 1388 O VAL A 147 -10.121 -11.613 14.143 1.00 15.00 A O
+ATOM 1389 N VAL A 148 -8.466 -10.413 13.208 1.00 15.00 A N
+ATOM 1390 HN VAL A 148 -8.225 -9.683 12.591 1.00 15.00 A H
+ATOM 1391 CA VAL A 148 -7.414 -11.097 13.946 1.00 15.00 A C
+ATOM 1392 CB VAL A 148 -6.547 -11.988 13.027 1.00 15.00 A C
+ATOM 1393 CG1 VAL A 148 -7.399 -13.030 12.321 1.00 15.00 A C
+ATOM 1394 CG2 VAL A 148 -5.785 -11.146 12.015 1.00 15.00 A C
+ATOM 1395 C VAL A 148 -6.513 -10.111 14.678 1.00 15.00 A C
+ATOM 1396 O VAL A 148 -6.446 -8.930 14.326 1.00 15.00 A O
+ATOM 1397 N THR A 149 -5.828 -10.607 15.694 1.00 15.00 A N
+ATOM 1398 HN THR A 149 -5.933 -11.550 15.922 1.00 15.00 A H
+ATOM 1399 CA THR A 149 -4.921 -9.796 16.482 1.00 15.00 A C
+ATOM 1400 CB THR A 149 -5.209 -9.957 17.988 1.00 15.00 A C
+ATOM 1401 OG1 THR A 149 -6.043 -11.104 18.196 1.00 15.00 A O
+ATOM 1402 HG1 THR A 149 -5.771 -11.554 18.998 1.00 15.00 A H
+ATOM 1403 CG2 THR A 149 -5.903 -8.720 18.535 1.00 15.00 A C
+ATOM 1404 C THR A 149 -3.477 -10.196 16.201 1.00 15.00 A C
+ATOM 1405 O THR A 149 -3.231 -11.215 15.554 1.00 15.00 A O
+ATOM 1406 N SER A 150 -2.540 -9.382 16.688 1.00 15.00 A N
+ATOM 1407 HN SER A 150 -2.823 -8.580 17.168 1.00 15.00 A H
+ATOM 1408 CA SER A 150 -1.107 -9.625 16.512 1.00 15.00 A C
+ATOM 1409 CB SER A 150 -0.725 -11.071 16.866 1.00 15.00 A C
+ATOM 1410 OG SER A 150 0.662 -11.185 17.132 1.00 15.00 A O
+ATOM 1411 HG SER A 150 0.982 -12.024 16.781 1.00 15.00 A H
+ATOM 1412 C SER A 150 -0.660 -9.255 15.096 1.00 15.00 A C
+ATOM 1413 O SER A 150 -1.466 -9.254 14.165 1.00 15.00 A O
+ATOM 1414 N LEU A 151 0.621 -8.905 14.949 1.00 15.00 A N
+ATOM 1415 HN LEU A 151 1.210 -8.920 15.734 1.00 15.00 A H
+ATOM 1416 CA LEU A 151 1.178 -8.514 13.650 1.00 15.00 A C
+ATOM 1417 CB LEU A 151 1.163 -9.684 12.657 1.00 15.00 A C
+ATOM 1418 CG LEU A 151 2.327 -10.675 12.745 1.00 15.00 A C
+ATOM 1419 CD1 LEU A 151 2.209 -11.554 13.981 1.00 15.00 A C
+ATOM 1420 CD2 LEU A 151 2.397 -11.527 11.487 1.00 15.00 A C
+ATOM 1421 C LEU A 151 0.433 -7.314 13.071 1.00 15.00 A C
+ATOM 1422 O LEU A 151 0.443 -7.076 11.860 1.00 15.00 A O
+ATOM 1423 N CYS A 152 -0.201 -6.558 13.948 1.00 15.00 A N
+ATOM 1424 HN CYS A 152 -0.148 -6.786 14.897 1.00 15.00 A H
+ATOM 1425 CA CYS A 152 -0.962 -5.393 13.555 1.00 15.00 A C
+ATOM 1426 C CYS A 152 -0.725 -4.278 14.559 1.00 15.00 A C
+ATOM 1427 O CYS A 152 0.259 -4.304 15.296 1.00 15.00 A O
+ATOM 1428 CB CYS A 152 -2.452 -5.741 13.505 1.00 15.00 A C
+ATOM 1429 SG CYS A 152 -3.429 -4.652 12.422 1.00 15.00 A S
+ATOM 1430 N ARG A 153 -1.618 -3.301 14.587 1.00 15.00 A N
+ATOM 1431 HN ARG A 153 -2.390 -3.338 13.979 1.00 15.00 A H
+ATOM 1432 CA ARG A 153 -1.500 -2.184 15.507 1.00 15.00 A C
+ATOM 1433 CB ARG A 153 -0.969 -0.946 14.781 1.00 15.00 A C
+ATOM 1434 CG ARG A 153 0.335 -1.177 14.032 1.00 15.00 A C
+ATOM 1435 CD ARG A 153 0.851 0.103 13.400 1.00 15.00 A C
+ATOM 1436 NE ARG A 153 -0.150 0.731 12.539 1.00 15.00 A N
+ATOM 1437 HE ARG A 153 -1.090 0.490 12.694 1.00 15.00 A H
+ATOM 1438 CZ ARG A 153 0.136 1.598 11.571 1.00 15.00 A C
+ATOM 1439 NH1 ARG A 153 1.395 1.942 11.332 1.00 15.00 A N
+ATOM 1440 HH11 ARG A 153 2.168 1.535 11.898 1.00 15.00 A H
+ATOM 1441 HH12 ARG A 153 1.619 2.628 10.569 1.00 15.00 A H
+ATOM 1442 NH2 ARG A 153 -0.842 2.122 10.845 1.00 15.00 A N
+ATOM 1443 HH21 ARG A 153 -1.840 1.853 11.029 1.00 15.00 A H
+ATOM 1444 HH22 ARG A 153 -0.627 2.810 10.083 1.00 15.00 A H
+ATOM 1445 C ARG A 153 -2.855 -1.884 16.130 1.00 15.00 A C
+ATOM 1446 O ARG A 153 -3.887 -2.257 15.583 1.00 15.00 A O
+ATOM 1447 N ARG A 154 -2.842 -1.205 17.269 1.00 15.00 A N
+ATOM 1448 HN ARG A 154 -1.981 -0.941 17.651 1.00 15.00 A H
+ATOM 1449 CA ARG A 154 -4.070 -0.847 17.977 1.00 15.00 A C
+ATOM 1450 CB ARG A 154 -3.747 -0.512 19.439 1.00 15.00 A C
+ATOM 1451 CG ARG A 154 -4.892 -0.737 20.418 1.00 15.00 A C
+ATOM 1452 CD ARG A 154 -5.663 0.548 20.688 1.00 15.00 A C
+ATOM 1453 NE ARG A 154 -4.794 1.625 21.168 1.00 15.00 A N
+ATOM 1454 HE ARG A 154 -3.989 1.363 21.665 1.00 15.00 A H
+ATOM 1455 CZ ARG A 154 -5.036 2.923 20.969 1.00 15.00 A C
+ATOM 1456 NH1 ARG A 154 -6.116 3.304 20.293 1.00 15.00 A N
+ATOM 1457 HH11 ARG A 154 -6.780 2.592 19.917 1.00 15.00 A H
+ATOM 1458 HH12 ARG A 154 -6.310 4.316 20.134 1.00 15.00 A H
+ATOM 1459 NH2 ARG A 154 -4.193 3.838 21.438 1.00 15.00 A N
+ATOM 1460 HH21 ARG A 154 -3.342 3.548 21.966 1.00 15.00 A H
+ATOM 1461 HH22 ARG A 154 -4.379 4.852 21.282 1.00 15.00 A H
+ATOM 1462 C ARG A 154 -4.762 0.336 17.297 1.00 15.00 A C
+ATOM 1463 O ARG A 154 -5.835 0.770 17.712 1.00 15.00 A O
+ATOM 1464 N SER A 155 -4.132 0.858 16.257 1.00 15.00 A N
+ATOM 1465 HN SER A 155 -3.275 0.480 15.977 1.00 15.00 A H
+ATOM 1466 CA SER A 155 -4.679 1.981 15.517 1.00 15.00 A C
+ATOM 1467 CB SER A 155 -3.572 2.997 15.232 1.00 15.00 A C
+ATOM 1468 OG SER A 155 -2.331 2.344 15.002 1.00 15.00 A O
+ATOM 1469 HG SER A 155 -1.782 2.900 14.438 1.00 15.00 A H
+ATOM 1470 C SER A 155 -5.307 1.512 14.210 1.00 15.00 A C
+ATOM 1471 O SER A 155 -5.720 2.324 13.383 1.00 15.00 A O
+ATOM 1472 N ASN A 156 -5.387 0.199 14.036 1.00 15.00 A N
+ATOM 1473 HN ASN A 156 -5.082 -0.400 14.753 1.00 15.00 A H
+ATOM 1474 CA ASN A 156 -5.948 -0.383 12.822 1.00 15.00 A C
+ATOM 1475 CB ASN A 156 -4.843 -0.627 11.778 1.00 15.00 A C
+ATOM 1476 CG ASN A 156 -4.403 0.625 11.037 1.00 15.00 A C
+ATOM 1477 OD1 ASN A 156 -3.446 1.296 11.437 1.00 15.00 A O
+ATOM 1478 ND2 ASN A 156 -5.088 0.941 9.947 1.00 15.00 A N
+ATOM 1479 HD21 ASN A 156 -5.832 0.355 9.681 1.00 15.00 A H
+ATOM 1480 HD22 ASN A 156 -4.826 1.743 9.451 1.00 15.00 A H
+ATOM 1481 C ASN A 156 -6.619 -1.710 13.139 1.00 15.00 A C
+ATOM 1482 O ASN A 156 -6.413 -2.280 14.210 1.00 15.00 A O
+ATOM 1483 N VAL A 157 -7.431 -2.188 12.213 1.00 15.00 A N
+ATOM 1484 HN VAL A 157 -7.573 -1.673 11.388 1.00 15.00 A H
+ATOM 1485 CA VAL A 157 -8.106 -3.464 12.372 1.00 15.00 A C
+ATOM 1486 CB VAL A 157 -9.645 -3.356 12.247 1.00 15.00 A C
+ATOM 1487 CG1 VAL A 157 -10.290 -3.269 13.621 1.00 15.00 A C
+ATOM 1488 CG2 VAL A 157 -10.053 -2.166 11.390 1.00 15.00 A C
+ATOM 1489 C VAL A 157 -7.572 -4.417 11.320 1.00 15.00 A C
+ATOM 1490 O VAL A 157 -7.650 -4.135 10.124 1.00 15.00 A O
+ATOM 1491 N CYS A 158 -7.003 -5.521 11.758 1.00 15.00 A N
+ATOM 1492 HN CYS A 158 -6.971 -5.699 12.720 1.00 15.00 A H
+ATOM 1493 CA CYS A 158 -6.437 -6.484 10.833 1.00 15.00 A C
+ATOM 1494 C CYS A 158 -7.349 -7.670 10.605 1.00 15.00 A C
+ATOM 1495 O CYS A 158 -7.964 -8.193 11.535 1.00 15.00 A O
+ATOM 1496 CB CYS A 158 -5.045 -6.933 11.271 1.00 15.00 A C
+ATOM 1497 SG CYS A 158 -3.714 -5.792 10.773 1.00 15.00 A S
+ATOM 1498 N THR A 159 -7.436 -8.077 9.354 1.00 15.00 A N
+ATOM 1499 HN THR A 159 -6.935 -7.595 8.660 1.00 15.00 A H
+ATOM 1500 CA THR A 159 -8.262 -9.203 8.966 1.00 15.00 A C
+ATOM 1501 CB THR A 159 -9.491 -8.711 8.182 1.00 15.00 A C
+ATOM 1502 OG1 THR A 159 -9.090 -7.638 7.318 1.00 15.00 A O
+ATOM 1503 HG1 THR A 159 -8.278 -7.886 6.847 1.00 15.00 A H
+ATOM 1504 CG2 THR A 159 -10.580 -8.221 9.127 1.00 15.00 A C
+ATOM 1505 C THR A 159 -7.460 -10.154 8.086 1.00 15.00 A C
+ATOM 1506 O THR A 159 -6.729 -9.712 7.200 1.00 15.00 A O
+ATOM 1507 N LEU A 160 -7.571 -11.448 8.348 1.00 15.00 A N
+ATOM 1508 HN LEU A 160 -8.146 -11.744 9.090 1.00 15.00 A H
+ATOM 1509 CA LEU A 160 -6.853 -12.442 7.560 1.00 15.00 A C
+ATOM 1510 CB LEU A 160 -5.493 -12.760 8.191 1.00 15.00 A C
+ATOM 1511 CG LEU A 160 -4.475 -13.460 7.286 1.00 15.00 A C
+ATOM 1512 CD1 LEU A 160 -4.171 -12.617 6.056 1.00 15.00 A C
+ATOM 1513 CD2 LEU A 160 -3.199 -13.766 8.054 1.00 15.00 A C
+ATOM 1514 C LEU A 160 -7.680 -13.713 7.402 1.00 15.00 A C
+ATOM 1515 O LEU A 160 -8.525 -14.025 8.245 1.00 15.00 A O
+ATOM 1516 N VAL A 161 -7.437 -14.429 6.314 1.00 15.00 A N
+ATOM 1517 HN VAL A 161 -6.748 -14.119 5.688 1.00 15.00 A H
+ATOM 1518 CA VAL A 161 -8.141 -15.668 6.022 1.00 15.00 A C
+ATOM 1519 CB VAL A 161 -8.669 -15.677 4.569 1.00 15.00 A C
+ATOM 1520 CG1 VAL A 161 -9.392 -16.980 4.255 1.00 15.00 A C
+ATOM 1521 CG2 VAL A 161 -9.591 -14.489 4.331 1.00 15.00 A C
+ATOM 1522 C VAL A 161 -7.198 -16.847 6.240 1.00 15.00 A C
+ATOM 1523 O VAL A 161 -6.095 -16.874 5.701 1.00 15.00 A O
+ATOM 1524 N ARG A 162 -7.635 -17.815 7.037 1.00 15.00 A N
+ATOM 1525 HN ARG A 162 -8.530 -17.745 7.424 1.00 15.00 A H
+ATOM 1526 CA ARG A 162 -6.809 -18.979 7.353 1.00 15.00 A C
+ATOM 1527 CB ARG A 162 -7.068 -19.442 8.788 1.00 15.00 A C
+ATOM 1528 CG ARG A 162 -6.749 -18.407 9.856 1.00 15.00 A C
+ATOM 1529 CD ARG A 162 -7.676 -18.571 11.051 1.00 15.00 A C
+ATOM 1530 NE ARG A 162 -7.225 -17.827 12.230 1.00 15.00 A N
+ATOM 1531 HE ARG A 162 -6.464 -18.199 12.729 1.00 15.00 A H
+ATOM 1532 CZ ARG A 162 -7.780 -16.689 12.657 1.00 15.00 A C
+ATOM 1533 NH1 ARG A 162 -8.802 -16.151 11.996 1.00 15.00 A N
+ATOM 1534 HH11 ARG A 162 -9.234 -15.262 12.330 1.00 15.00 A H
+ATOM 1535 HH12 ARG A 162 -9.176 -16.613 11.139 1.00 15.00 A H
+ATOM 1536 NH2 ARG A 162 -7.322 -16.102 13.760 1.00 15.00 A N
+ATOM 1537 HH21 ARG A 162 -7.751 -15.211 14.104 1.00 15.00 A H
+ATOM 1538 HH22 ARG A 162 -6.533 -16.526 14.291 1.00 15.00 A H
+ATOM 1539 C ARG A 162 -7.018 -20.147 6.389 1.00 15.00 A C
+ATOM 1540 O ARG A 162 -6.312 -21.146 6.467 1.00 15.00 A O
+ATOM 1541 N GLY A 163 -7.986 -20.026 5.488 1.00 15.00 A N
+ATOM 1542 HN GLY A 163 -8.519 -19.208 5.463 1.00 15.00 A H
+ATOM 1543 CA GLY A 163 -8.247 -21.099 4.542 1.00 15.00 A C
+ATOM 1544 C GLY A 163 -7.219 -21.146 3.428 1.00 15.00 A C
+ATOM 1545 O GLY A 163 -6.659 -22.197 3.126 1.00 15.00 A O
+ATOM 1546 N ARG A 164 -6.988 -19.995 2.813 1.00 15.00 A N
+ATOM 1547 HN ARG A 164 -7.466 -19.196 3.113 1.00 15.00 A H
+ATOM 1548 CA ARG A 164 -6.025 -19.863 1.727 1.00 15.00 A C
+ATOM 1549 CB ARG A 164 -6.536 -20.486 0.415 1.00 15.00 A C
+ATOM 1550 CG ARG A 164 -8.041 -20.696 0.335 1.00 15.00 A C
+ATOM 1551 CD ARG A 164 -8.640 -19.987 -0.865 1.00 15.00 A C
+ATOM 1552 NE ARG A 164 -9.185 -18.679 -0.509 1.00 15.00 A N
+ATOM 1553 HE ARG A 164 -8.882 -18.281 0.337 1.00 15.00 A H
+ATOM 1554 CZ ARG A 164 -10.055 -18.007 -1.259 1.00 15.00 A C
+ATOM 1555 NH1 ARG A 164 -10.473 -18.511 -2.417 1.00 15.00 A N
+ATOM 1556 HH11 ARG A 164 -11.154 -17.980 -3.004 1.00 15.00 A H
+ATOM 1557 HH12 ARG A 164 -10.125 -19.436 -2.742 1.00 15.00 A H
+ATOM 1558 NH2 ARG A 164 -10.512 -16.833 -0.852 1.00 15.00 A N
+ATOM 1559 HH21 ARG A 164 -11.195 -16.300 -1.445 1.00 15.00 A H
+ATOM 1560 HH22 ARG A 164 -10.196 -16.430 0.055 1.00 15.00 A H
+ATOM 1561 C ARG A 164 -5.704 -18.392 1.524 1.00 15.00 A C
+ATOM 1562 O ARG A 164 -6.400 -17.535 2.072 1.00 15.00 A O
+ATOM 1563 N GLN A 165 -4.664 -18.111 0.742 1.00 15.00 A N
+ATOM 1564 HN GLN A 165 -4.169 -18.852 0.328 1.00 15.00 A H
+ATOM 1565 CA GLN A 165 -4.236 -16.740 0.467 1.00 15.00 A C
+ATOM 1566 CB GLN A 165 -3.106 -16.719 -0.573 1.00 15.00 A C
+ATOM 1567 CG GLN A 165 -1.811 -17.390 -0.129 1.00 15.00 A C
+ATOM 1568 CD GLN A 165 -1.904 -18.906 -0.090 1.00 15.00 A C
+ATOM 1569 OE1 GLN A 165 -2.684 -19.515 -0.824 1.00 15.00 A O
+ATOM 1570 NE2 GLN A 165 -1.114 -19.526 0.770 1.00 15.00 A N
+ATOM 1571 HE21 GLN A 165 -0.521 -18.982 1.329 1.00 15.00 A H
+ATOM 1572 HE22 GLN A 165 -1.151 -20.505 0.809 1.00 15.00 A H
+ATOM 1573 C GLN A 165 -5.404 -15.893 -0.025 1.00 15.00 A C
+ATOM 1574 O GLN A 165 -5.870 -16.057 -1.153 1.00 15.00 A O
+ATOM 1575 N ALA A 166 -5.883 -15.004 0.833 1.00 15.00 A N
+ATOM 1576 HN ALA A 166 -5.475 -14.921 1.720 1.00 15.00 A H
+ATOM 1577 CA ALA A 166 -7.002 -14.146 0.491 1.00 15.00 A C
+ATOM 1578 CB ALA A 166 -8.311 -14.886 0.712 1.00 15.00 A C
+ATOM 1579 C ALA A 166 -6.977 -12.861 1.304 1.00 15.00 A C
+ATOM 1580 O ALA A 166 -6.553 -12.856 2.461 1.00 15.00 A O
+ATOM 1581 N GLY A 167 -7.441 -11.786 0.683 1.00 15.00 A N
+ATOM 1582 HN GLY A 167 -7.763 -11.874 -0.239 1.00 15.00 A H
+ATOM 1583 CA GLY A 167 -7.482 -10.485 1.321 1.00 15.00 A C
+ATOM 1584 C GLY A 167 -7.878 -9.425 0.314 1.00 15.00 A C
+ATOM 1585 O GLY A 167 -8.494 -9.750 -0.707 1.00 15.00 A O
+ATOM 1586 N VAL A 168 -7.540 -8.171 0.576 1.00 15.00 A N
+ATOM 1587 HN VAL A 168 -7.040 -7.963 1.405 1.00 15.00 A H
+ATOM 1588 CA VAL A 168 -7.870 -7.098 -0.360 1.00 15.00 A C
+ATOM 1589 CB VAL A 168 -8.399 -5.814 0.324 1.00 15.00 A C
+ATOM 1590 CG1 VAL A 168 -9.578 -6.129 1.232 1.00 15.00 A C
+ATOM 1591 CG2 VAL A 168 -7.304 -5.089 1.086 1.00 15.00 A C
+ATOM 1592 C VAL A 168 -6.675 -6.787 -1.258 1.00 15.00 A C
+ATOM 1593 O VAL A 168 -5.555 -7.217 -0.982 1.00 15.00 A O
+ATOM 1594 N CYS A 169 -6.903 -6.058 -2.337 1.00 15.00 A N
+ATOM 1595 HN CYS A 169 -7.818 -5.737 -2.527 1.00 15.00 A H
+ATOM 1596 CA CYS A 169 -5.827 -5.736 -3.257 1.00 15.00 A C
+ATOM 1597 C CYS A 169 -5.812 -4.257 -3.621 1.00 15.00 A C
+ATOM 1598 O CYS A 169 -6.655 -3.481 -3.164 1.00 15.00 A O
+ATOM 1599 CB CYS A 169 -5.955 -6.590 -4.518 1.00 15.00 A C
+ATOM 1600 SG CYS A 169 -4.384 -6.882 -5.397 1.00 15.00 A S
+ATOM 1601 N PHE A 170 -4.840 -3.871 -4.446 1.00 15.00 A N
+ATOM 1602 HN PHE A 170 -4.200 -4.539 -4.768 1.00 15.00 A H
+ATOM 1603 CA PHE A 170 -4.707 -2.490 -4.889 1.00 15.00 A C
+ATOM 1604 CB PHE A 170 -3.479 -2.323 -5.787 1.00 15.00 A C
+ATOM 1605 CG PHE A 170 -2.172 -2.687 -5.145 1.00 15.00 A C
+ATOM 1606 CD1 PHE A 170 -1.260 -3.485 -5.816 1.00 15.00 A C
+ATOM 1607 CD2 PHE A 170 -1.851 -2.228 -3.879 1.00 15.00 A C
+ATOM 1608 CE1 PHE A 170 -0.052 -3.820 -5.237 1.00 15.00 A C
+ATOM 1609 CE2 PHE A 170 -0.646 -2.559 -3.293 1.00 15.00 A C
+ATOM 1610 CZ PHE A 170 0.254 -3.356 -3.975 1.00 15.00 A C
+ATOM 1611 C PHE A 170 -5.952 -2.073 -5.656 1.00 15.00 A C
+ATOM 1612 O PHE A 170 -6.257 -2.634 -6.708 1.00 15.00 A O
+ATOM 1613 N GLY A 171 -6.661 -1.094 -5.123 1.00 15.00 A N
+ATOM 1614 HN GLY A 171 -6.362 -0.685 -4.283 1.00 15.00 A H
+ATOM 1615 CA GLY A 171 -7.875 -0.625 -5.755 1.00 15.00 A C
+ATOM 1616 C GLY A 171 -9.047 -0.785 -4.821 1.00 15.00 A C
+ATOM 1617 O GLY A 171 -10.036 -0.058 -4.908 1.00 15.00 A O
+ATOM 1618 N ASP A 172 -8.919 -1.740 -3.911 1.00 15.00 A N
+ATOM 1619 HN ASP A 172 -8.105 -2.290 -3.905 1.00 15.00 A H
+ATOM 1620 CA ASP A 172 -9.954 -2.005 -2.925 1.00 15.00 A C
+ATOM 1621 CB ASP A 172 -9.865 -3.447 -2.411 1.00 15.00 A C
+ATOM 1622 CG ASP A 172 -10.048 -4.481 -3.507 1.00 15.00 A C
+ATOM 1623 OD1 ASP A 172 -10.874 -4.248 -4.412 1.00 15.00 A O
+ATOM 1624 OD2 ASP A 172 -9.362 -5.526 -3.466 1.00 15.00 A O
+ATOM 1625 C ASP A 172 -9.812 -1.024 -1.771 1.00 15.00 A C
+ATOM 1626 O ASP A 172 -10.582 -1.048 -0.814 1.00 15.00 A O
+ATOM 1627 N SER A 173 -8.811 -0.160 -1.876 1.00 15.00 A N
+ATOM 1628 HN SER A 173 -8.233 -0.197 -2.664 1.00 15.00 A H
+ATOM 1629 CA SER A 173 -8.547 0.847 -0.869 1.00 15.00 A C
+ATOM 1630 CB SER A 173 -7.246 1.574 -1.213 1.00 15.00 A C
+ATOM 1631 OG SER A 173 -6.747 1.149 -2.478 1.00 15.00 A O
+ATOM 1632 HG SER A 173 -6.666 1.914 -3.060 1.00 15.00 A H
+ATOM 1633 C SER A 173 -9.708 1.835 -0.795 1.00 15.00 A C
+ATOM 1634 O SER A 173 -10.176 2.337 -1.819 1.00 15.00 A O
+ATOM 1635 N GLY A 174 -10.182 2.092 0.413 1.00 15.00 A N
+ATOM 1636 HN GLY A 174 -9.768 1.662 1.196 1.00 15.00 A H
+ATOM 1637 CA GLY A 174 -11.289 3.005 0.596 1.00 15.00 A C
+ATOM 1638 C GLY A 174 -12.595 2.273 0.818 1.00 15.00 A C
+ATOM 1639 O GLY A 174 -13.572 2.859 1.282 1.00 15.00 A O
+ATOM 1640 N SER A 175 -12.609 0.989 0.484 1.00 15.00 A N
+ATOM 1641 HN SER A 175 -11.800 0.583 0.112 1.00 15.00 A H
+ATOM 1642 CA SER A 175 -13.798 0.168 0.647 1.00 15.00 A C
+ATOM 1643 CB SER A 175 -13.660 -1.124 -0.154 1.00 15.00 A C
+ATOM 1644 OG SER A 175 -13.183 -0.849 -1.461 1.00 15.00 A O
+ATOM 1645 HG SER A 175 -12.242 -1.054 -1.502 1.00 15.00 A H
+ATOM 1646 C SER A 175 -14.054 -0.134 2.122 1.00 15.00 A C
+ATOM 1647 O SER A 175 -13.115 -0.228 2.919 1.00 15.00 A O
+ATOM 1648 N PRO A 176 -15.330 -0.285 2.500 1.00 15.00 A N
+ATOM 1649 CA PRO A 176 -15.721 -0.556 3.879 1.00 15.00 A C
+ATOM 1650 CB PRO A 176 -17.171 -0.081 3.900 1.00 15.00 A C
+ATOM 1651 CG PRO A 176 -17.671 -0.401 2.534 1.00 15.00 A C
+ATOM 1652 CD PRO A 176 -16.502 -0.201 1.606 1.00 15.00 A C
+ATOM 1653 C PRO A 176 -15.668 -2.036 4.242 1.00 15.00 A C
+ATOM 1654 O PRO A 176 -15.686 -2.914 3.379 1.00 15.00 A O
+ATOM 1655 N LEU A 177 -15.596 -2.290 5.536 1.00 15.00 A N
+ATOM 1656 HN LEU A 177 -15.552 -1.536 6.162 1.00 15.00 A H
+ATOM 1657 CA LEU A 177 -15.568 -3.639 6.063 1.00 15.00 A C
+ATOM 1658 CB LEU A 177 -14.334 -3.820 6.951 1.00 15.00 A C
+ATOM 1659 CG LEU A 177 -14.081 -5.224 7.503 1.00 15.00 A C
+ATOM 1660 CD1 LEU A 177 -13.760 -6.197 6.379 1.00 15.00 A C
+ATOM 1661 CD2 LEU A 177 -12.957 -5.199 8.528 1.00 15.00 A C
+ATOM 1662 C LEU A 177 -16.835 -3.856 6.877 1.00 15.00 A C
+ATOM 1663 O LEU A 177 -16.993 -3.275 7.955 1.00 15.00 A O
+ATOM 1664 N VAL A 178 -17.743 -4.667 6.354 1.00 15.00 A N
+ATOM 1665 HN VAL A 178 -17.556 -5.113 5.499 1.00 15.00 A H
+ATOM 1666 CA VAL A 178 -19.001 -4.928 7.032 1.00 15.00 A C
+ATOM 1667 CB VAL A 178 -20.169 -5.182 6.045 1.00 15.00 A C
+ATOM 1668 CG1 VAL A 178 -19.819 -6.244 5.014 1.00 15.00 A C
+ATOM 1669 CG2 VAL A 178 -21.448 -5.541 6.787 1.00 15.00 A C
+ATOM 1670 C VAL A 178 -18.873 -6.055 8.058 1.00 15.00 A C
+ATOM 1671 O VAL A 178 -18.621 -7.212 7.712 1.00 15.00 A O
+ATOM 1672 N CYS A 179 -19.035 -5.697 9.322 1.00 15.00 A N
+ATOM 1673 HN CYS A 179 -19.224 -4.749 9.530 1.00 15.00 A H
+ATOM 1674 CA CYS A 179 -18.951 -6.649 10.416 1.00 15.00 A C
+ATOM 1675 C CYS A 179 -20.257 -6.645 11.197 1.00 15.00 A C
+ATOM 1676 O CYS A 179 -20.597 -5.653 11.843 1.00 15.00 A O
+ATOM 1677 CB CYS A 179 -17.787 -6.291 11.346 1.00 15.00 A C
+ATOM 1678 SG CYS A 179 -16.156 -6.256 10.537 1.00 15.00 A S
+ATOM 1679 N ASN A 180 -20.998 -7.750 11.103 1.00 15.00 A N
+ATOM 1680 HN ASN A 180 -20.666 -8.494 10.558 1.00 15.00 A H
+ATOM 1681 CA ASN A 180 -22.288 -7.905 11.789 1.00 15.00 A C
+ATOM 1682 CB ASN A 180 -22.172 -7.680 13.304 1.00 15.00 A C
+ATOM 1683 CG ASN A 180 -21.312 -8.720 13.992 1.00 15.00 A C
+ATOM 1684 OD1 ASN A 180 -21.766 -9.822 14.285 1.00 15.00 A O
+ATOM 1685 ND2 ASN A 180 -20.063 -8.372 14.267 1.00 15.00 A N
+ATOM 1686 HD21 ASN A 180 -19.767 -7.472 14.018 1.00 15.00 A H
+ATOM 1687 HD22 ASN A 180 -19.488 -9.032 14.706 1.00 15.00 A H
+ATOM 1688 C ASN A 180 -23.366 -7.005 11.192 1.00 15.00 A C
+ATOM 1689 O ASN A 180 -24.500 -6.986 11.663 1.00 15.00 A O
+ATOM 1690 N GLY A 181 -23.005 -6.263 10.153 1.00 15.00 A N
+ATOM 1691 HN GLY A 181 -22.085 -6.312 9.829 1.00 15.00 A H
+ATOM 1692 CA GLY A 181 -23.950 -5.374 9.507 1.00 15.00 A C
+ATOM 1693 C GLY A 181 -23.473 -3.934 9.510 1.00 15.00 A C
+ATOM 1694 O GLY A 181 -23.873 -3.139 8.662 1.00 15.00 A O
+ATOM 1695 N LEU A 182 -22.608 -3.606 10.459 1.00 15.00 A N
+ATOM 1696 HN LEU A 182 -22.316 -4.290 11.096 1.00 15.00 A H
+ATOM 1697 CA LEU A 182 -22.077 -2.256 10.580 1.00 15.00 A C
+ATOM 1698 CB LEU A 182 -22.019 -1.851 12.056 1.00 15.00 A C
+ATOM 1699 CG LEU A 182 -23.284 -2.112 12.879 1.00 15.00 A C
+ATOM 1700 CD1 LEU A 182 -22.976 -2.054 14.367 1.00 15.00 A C
+ATOM 1701 CD2 LEU A 182 -24.375 -1.116 12.521 1.00 15.00 A C
+ATOM 1702 C LEU A 182 -20.680 -2.171 9.971 1.00 15.00 A C
+ATOM 1703 O LEU A 182 -20.004 -3.188 9.811 1.00 15.00 A O
+ATOM 1704 N ILE A 183 -20.260 -0.962 9.622 1.00 15.00 A N
+ATOM 1705 HN ILE A 183 -20.855 -0.193 9.756 1.00 15.00 A H
+ATOM 1706 CA ILE A 183 -18.938 -0.743 9.044 1.00 15.00 A C
+ATOM 1707 CB ILE A 183 -18.944 0.468 8.089 1.00 15.00 A C
+ATOM 1708 CG1 ILE A 183 -19.996 0.285 6.997 1.00 15.00 A C
+ATOM 1709 CG2 ILE A 183 -17.567 0.686 7.478 1.00 15.00 A C
+ATOM 1710 CD1 ILE A 183 -20.335 1.567 6.272 1.00 15.00 A C
+ATOM 1711 C ILE A 183 -17.939 -0.471 10.161 1.00 15.00 A C
+ATOM 1712 O ILE A 183 -17.990 0.576 10.798 1.00 15.00 A O
+ATOM 1713 N HIS A 184 -17.035 -1.408 10.398 1.00 15.00 A N
+ATOM 1714 HN HIS A 184 -17.036 -2.229 9.857 1.00 15.00 A H
+ATOM 1715 CA HIS A 184 -16.047 -1.246 11.459 1.00 15.00 A C
+ATOM 1716 CB HIS A 184 -15.871 -2.544 12.249 1.00 15.00 A C
+ATOM 1717 CG HIS A 184 -16.955 -2.795 13.251 1.00 15.00 A C
+ATOM 1718 ND1 HIS A 184 -18.183 -3.288 12.875 1.00 15.00 A N
+ATOM 1719 CD2 HIS A 184 -16.942 -2.610 14.596 1.00 15.00 A C
+ATOM 1720 CE1 HIS A 184 -18.886 -3.392 13.984 1.00 15.00 A C
+ATOM 1721 NE2 HIS A 184 -18.177 -2.995 15.050 1.00 15.00 A N
+ATOM 1722 HE2 HIS A 184 -18.479 -2.988 15.979 1.00 15.00 A H
+ATOM 1723 C HIS A 184 -14.702 -0.751 10.938 1.00 15.00 A C
+ATOM 1724 O HIS A 184 -13.881 -0.240 11.707 1.00 15.00 A O
+ATOM 1725 N GLY A 185 -14.474 -0.879 9.638 1.00 15.00 A N
+ATOM 1726 HN GLY A 185 -15.160 -1.265 9.057 1.00 15.00 A H
+ATOM 1727 CA GLY A 185 -13.208 -0.442 9.090 1.00 15.00 A C
+ATOM 1728 C GLY A 185 -13.250 -0.079 7.620 1.00 15.00 A C
+ATOM 1729 O GLY A 185 -14.246 -0.311 6.936 1.00 15.00 A O
+ATOM 1730 N ILE A 186 -12.153 0.511 7.158 1.00 15.00 A N
+ATOM 1731 HN ILE A 186 -11.422 0.690 7.787 1.00 15.00 A H
+ATOM 1732 CA ILE A 186 -11.983 0.920 5.767 1.00 15.00 A C
+ATOM 1733 CB ILE A 186 -11.983 2.466 5.644 1.00 15.00 A C
+ATOM 1734 CG1 ILE A 186 -13.358 3.052 5.987 1.00 15.00 A C
+ATOM 1735 CG2 ILE A 186 -11.524 2.922 4.263 1.00 15.00 A C
+ATOM 1736 CD1 ILE A 186 -14.449 2.700 4.998 1.00 15.00 A C
+ATOM 1737 C ILE A 186 -10.635 0.389 5.281 1.00 15.00 A C
+ATOM 1738 O ILE A 186 -9.624 0.580 5.953 1.00 15.00 A O
+ATOM 1739 N ALA A 187 -10.620 -0.289 4.138 1.00 15.00 A N
+ATOM 1740 HN ALA A 187 -11.461 -0.406 3.639 1.00 15.00 A H
+ATOM 1741 CA ALA A 187 -9.380 -0.848 3.595 1.00 15.00 A C
+ATOM 1742 CB ALA A 187 -9.669 -1.685 2.358 1.00 15.00 A C
+ATOM 1743 C ALA A 187 -8.377 0.257 3.276 1.00 15.00 A C
+ATOM 1744 O ALA A 187 -8.618 1.086 2.399 1.00 15.00 A O
+ATOM 1745 N SER A 188 -7.258 0.264 3.989 1.00 15.00 A N
+ATOM 1746 HN SER A 188 -7.116 -0.428 4.670 1.00 15.00 A H
+ATOM 1747 CA SER A 188 -6.240 1.285 3.795 1.00 15.00 A C
+ATOM 1748 CB SER A 188 -5.795 1.827 5.155 1.00 15.00 A C
+ATOM 1749 OG SER A 188 -6.798 1.603 6.132 1.00 15.00 A O
+ATOM 1750 HG SER A 188 -7.636 1.952 5.807 1.00 15.00 A H
+ATOM 1751 C SER A 188 -5.032 0.777 3.001 1.00 15.00 A C
+ATOM 1752 O SER A 188 -4.893 1.057 1.804 1.00 15.00 A O
+ATOM 1753 N PHE A 189 -4.164 0.017 3.655 1.00 15.00 A N
+ATOM 1754 HN PHE A 189 -4.340 -0.227 4.590 1.00 15.00 A H
+ATOM 1755 CA PHE A 189 -2.965 -0.481 3.000 1.00 15.00 A C
+ATOM 1756 CB PHE A 189 -1.731 0.325 3.434 1.00 15.00 A C
+ATOM 1757 CG PHE A 189 -1.436 0.280 4.911 1.00 15.00 A C
+ATOM 1758 CD1 PHE A 189 -2.135 1.082 5.800 1.00 15.00 A C
+ATOM 1759 CD2 PHE A 189 -0.453 -0.562 5.408 1.00 15.00 A C
+ATOM 1760 CE1 PHE A 189 -1.862 1.045 7.154 1.00 15.00 A C
+ATOM 1761 CE2 PHE A 189 -0.175 -0.604 6.761 1.00 15.00 A C
+ATOM 1762 CZ PHE A 189 -0.880 0.200 7.636 1.00 15.00 A C
+ATOM 1763 C PHE A 189 -2.746 -1.969 3.232 1.00 15.00 A C
+ATOM 1764 O PHE A 189 -3.083 -2.506 4.287 1.00 15.00 A O
+ATOM 1765 N VAL A 190 -2.171 -2.622 2.233 1.00 15.00 A N
+ATOM 1766 HN VAL A 190 -1.928 -2.130 1.423 1.00 15.00 A H
+ATOM 1767 CA VAL A 190 -1.883 -4.045 2.301 1.00 15.00 A C
+ATOM 1768 CB VAL A 190 -2.330 -4.772 1.012 1.00 15.00 A C
+ATOM 1769 CG1 VAL A 190 -2.213 -6.282 1.171 1.00 15.00 A C
+ATOM 1770 CG2 VAL A 190 -3.747 -4.377 0.629 1.00 15.00 A C
+ATOM 1771 C VAL A 190 -0.384 -4.247 2.480 1.00 15.00 A C
+ATOM 1772 O VAL A 190 0.420 -3.601 1.807 1.00 15.00 A O
+ATOM 1773 N ARG A 191 -0.010 -5.125 3.391 1.00 15.00 A N
+ATOM 1774 HN ARG A 191 -0.695 -5.618 3.891 1.00 15.00 A H
+ATOM 1775 CA ARG A 191 1.394 -5.404 3.642 1.00 15.00 A C
+ATOM 1776 CB ARG A 191 1.684 -5.395 5.141 1.00 15.00 A C
+ATOM 1777 CG ARG A 191 1.471 -4.036 5.787 1.00 15.00 A C
+ATOM 1778 CD ARG A 191 1.365 -4.150 7.295 1.00 15.00 A C
+ATOM 1779 NE ARG A 191 0.269 -5.028 7.703 1.00 15.00 A N
+ATOM 1780 HE ARG A 191 -0.454 -5.183 7.053 1.00 15.00 A H
+ATOM 1781 CZ ARG A 191 0.200 -5.620 8.893 1.00 15.00 A C
+ATOM 1782 NH1 ARG A 191 1.158 -5.427 9.790 1.00 15.00 A N
+ATOM 1783 HH11 ARG A 191 1.968 -4.812 9.569 1.00 15.00 A H
+ATOM 1784 HH12 ARG A 191 1.102 -5.897 10.724 1.00 15.00 A H
+ATOM 1785 NH2 ARG A 191 -0.820 -6.414 9.184 1.00 15.00 A N
+ATOM 1786 HH21 ARG A 191 -1.578 -6.583 8.476 1.00 15.00 A H
+ATOM 1787 HH22 ARG A 191 -0.875 -6.874 10.118 1.00 15.00 A H
+ATOM 1788 C ARG A 191 1.766 -6.739 3.022 1.00 15.00 A C
+ATOM 1789 O ARG A 191 1.172 -7.766 3.341 1.00 15.00 A O
+ATOM 1790 N GLY A 192 2.746 -6.719 2.136 1.00 15.00 A N
+ATOM 1791 HN GLY A 192 3.221 -5.874 1.953 1.00 15.00 A H
+ATOM 1792 CA GLY A 192 3.148 -7.931 1.458 1.00 15.00 A C
+ATOM 1793 C GLY A 192 2.826 -7.851 -0.017 1.00 15.00 A C
+ATOM 1794 O GLY A 192 3.277 -8.672 -0.811 1.00 15.00 A O
+ATOM 1795 N GLY A 193 2.011 -6.868 -0.379 1.00 15.00 A N
+ATOM 1796 HN GLY A 193 1.632 -6.282 0.308 1.00 15.00 A H
+ATOM 1797 CA GLY A 193 1.662 -6.677 -1.769 1.00 15.00 A C
+ATOM 1798 C GLY A 193 0.180 -6.796 -2.049 1.00 15.00 A C
+ATOM 1799 O GLY A 193 -0.495 -5.792 -2.266 1.00 15.00 A O
+ATOM 1800 N CYS A 194 -0.325 -8.021 -2.045 1.00 15.00 A N
+ATOM 1801 HN CYS A 194 0.259 -8.777 -1.824 1.00 15.00 A H
+ATOM 1802 CA CYS A 194 -1.733 -8.275 -2.332 1.00 15.00 A C
+ATOM 1803 C CYS A 194 -2.059 -9.740 -2.080 1.00 15.00 A C
+ATOM 1804 O CYS A 194 -2.988 -10.070 -1.352 1.00 15.00 A O
+ATOM 1805 CB CYS A 194 -2.029 -7.907 -3.793 1.00 15.00 A C
+ATOM 1806 SG CYS A 194 -3.616 -8.504 -4.453 1.00 15.00 A S
+ATOM 1807 N ALA A 195 -1.272 -10.620 -2.680 1.00 15.00 A N
+ATOM 1808 HN ALA A 195 -0.536 -10.301 -3.243 1.00 15.00 A H
+ATOM 1809 CA ALA A 195 -1.466 -12.050 -2.517 1.00 15.00 A C
+ATOM 1810 CB ALA A 195 -1.931 -12.679 -3.823 1.00 15.00 A C
+ATOM 1811 C ALA A 195 -0.169 -12.681 -2.039 1.00 15.00 A C
+ATOM 1812 O ALA A 195 0.447 -13.475 -2.745 1.00 15.00 A O
+ATOM 1813 N SER A 196 0.251 -12.293 -0.847 1.00 15.00 A N
+ATOM 1814 HN SER A 196 -0.286 -11.648 -0.337 1.00 15.00 A H
+ATOM 1815 CA SER A 196 1.482 -12.793 -0.264 1.00 15.00 A C
+ATOM 1816 CB SER A 196 1.983 -11.785 0.772 1.00 15.00 A C
+ATOM 1817 OG SER A 196 0.885 -11.225 1.481 1.00 15.00 A O
+ATOM 1818 HG SER A 196 1.206 -10.779 2.276 1.00 15.00 A H
+ATOM 1819 C SER A 196 1.272 -14.151 0.394 1.00 15.00 A C
+ATOM 1820 O SER A 196 1.760 -15.173 -0.086 1.00 15.00 A O
+ATOM 1821 N GLY A 197 0.525 -14.150 1.486 1.00 15.00 A N
+ATOM 1822 HN GLY A 197 0.140 -13.302 1.799 1.00 15.00 A H
+ATOM 1823 CA GLY A 197 0.266 -15.369 2.221 1.00 15.00 A C
+ATOM 1824 C GLY A 197 0.582 -15.186 3.688 1.00 15.00 A C
+ATOM 1825 O GLY A 197 0.346 -16.075 4.504 1.00 15.00 A O
+ATOM 1826 N LEU A 198 1.133 -14.024 4.008 1.00 15.00 A N
+ATOM 1827 HN LEU A 198 1.305 -13.371 3.299 1.00 15.00 A H
+ATOM 1828 CA LEU A 198 1.486 -13.673 5.373 1.00 15.00 A C
+ATOM 1829 CB LEU A 198 2.956 -13.993 5.661 1.00 15.00 A C
+ATOM 1830 CG LEU A 198 3.248 -15.388 6.221 1.00 15.00 A C
+ATOM 1831 CD1 LEU A 198 4.742 -15.577 6.427 1.00 15.00 A C
+ATOM 1832 CD2 LEU A 198 2.492 -15.615 7.522 1.00 15.00 A C
+ATOM 1833 C LEU A 198 1.220 -12.192 5.588 1.00 15.00 A C
+ATOM 1834 O LEU A 198 1.253 -11.419 4.628 1.00 15.00 A O
+ATOM 1835 N TYR A 199 0.969 -11.814 6.843 1.00 15.00 A N
+ATOM 1836 HN TYR A 199 0.976 -12.494 7.545 1.00 15.00 A H
+ATOM 1837 CA TYR A 199 0.672 -10.425 7.210 1.00 15.00 A C
+ATOM 1838 CB TYR A 199 1.736 -9.441 6.695 1.00 15.00 A C
+ATOM 1839 CG TYR A 199 3.126 -9.730 7.229 1.00 15.00 A C
+ATOM 1840 CD1 TYR A 199 3.479 -9.369 8.522 1.00 15.00 A C
+ATOM 1841 CD2 TYR A 199 4.078 -10.378 6.448 1.00 15.00 A C
+ATOM 1842 CE1 TYR A 199 4.737 -9.645 9.023 1.00 15.00 A C
+ATOM 1843 CE2 TYR A 199 5.342 -10.655 6.941 1.00 15.00 A C
+ATOM 1844 CZ TYR A 199 5.665 -10.287 8.230 1.00 15.00 A C
+ATOM 1845 OH TYR A 199 6.911 -10.569 8.739 1.00 15.00 A O
+ATOM 1846 HH TYR A 199 7.588 -10.464 8.052 1.00 15.00 A H
+ATOM 1847 C TYR A 199 -0.746 -10.039 6.777 1.00 15.00 A C
+ATOM 1848 O TYR A 199 -1.038 -9.925 5.591 1.00 15.00 A O
+ATOM 1849 N PRO A 200 -1.648 -9.851 7.756 1.00 15.00 A N
+ATOM 1850 CA PRO A 200 -3.055 -9.513 7.502 1.00 15.00 A C
+ATOM 1851 CB PRO A 200 -3.723 -9.659 8.879 1.00 15.00 A C
+ATOM 1852 CG PRO A 200 -2.709 -10.323 9.750 1.00 15.00 A C
+ATOM 1853 CD PRO A 200 -1.370 -9.951 9.192 1.00 15.00 A C
+ATOM 1854 C PRO A 200 -3.263 -8.096 6.979 1.00 15.00 A C
+ATOM 1855 O PRO A 200 -2.405 -7.220 7.146 1.00 15.00 A O
+ATOM 1856 N ASP A 201 -4.421 -7.885 6.364 1.00 15.00 A N
+ATOM 1857 HN ASP A 201 -5.053 -8.630 6.273 1.00 15.00 A H
+ATOM 1858 CA ASP A 201 -4.788 -6.588 5.810 1.00 15.00 A C
+ATOM 1859 CB ASP A 201 -6.093 -6.698 5.023 1.00 15.00 A C
+ATOM 1860 CG ASP A 201 -5.900 -7.234 3.624 1.00 15.00 A C
+ATOM 1861 OD1 ASP A 201 -5.192 -6.582 2.834 1.00 15.00 A O
+ATOM 1862 OD2 ASP A 201 -6.472 -8.298 3.312 1.00 15.00 A O
+ATOM 1863 C ASP A 201 -4.966 -5.565 6.918 1.00 15.00 A C
+ATOM 1864 O ASP A 201 -5.400 -5.905 8.021 1.00 15.00 A O
+ATOM 1865 N ALA A 202 -4.640 -4.318 6.621 1.00 15.00 A N
+ATOM 1866 HN ALA A 202 -4.320 -4.110 5.717 1.00 15.00 A H
+ATOM 1867 CA ALA A 202 -4.764 -3.248 7.596 1.00 15.00 A C
+ATOM 1868 CB ALA A 202 -3.455 -2.487 7.729 1.00 15.00 A C
+ATOM 1869 C ALA A 202 -5.903 -2.303 7.234 1.00 15.00 A C
+ATOM 1870 O ALA A 202 -5.813 -1.535 6.271 1.00 15.00 A O
+ATOM 1871 N PHE A 203 -6.979 -2.381 8.000 1.00 15.00 A N
+ATOM 1872 HN PHE A 203 -6.995 -3.036 8.736 1.00 15.00 A H
+ATOM 1873 CA PHE A 203 -8.140 -1.534 7.786 1.00 15.00 A C
+ATOM 1874 CB PHE A 203 -9.432 -2.357 7.912 1.00 15.00 A C
+ATOM 1875 CG PHE A 203 -9.738 -3.262 6.747 1.00 15.00 A C
+ATOM 1876 CD1 PHE A 203 -8.882 -4.294 6.398 1.00 15.00 A C
+ATOM 1877 CD2 PHE A 203 -10.897 -3.086 6.009 1.00 15.00 A C
+ATOM 1878 CE1 PHE A 203 -9.175 -5.128 5.336 1.00 15.00 A C
+ATOM 1879 CE2 PHE A 203 -11.195 -3.915 4.945 1.00 15.00 A C
+ATOM 1880 CZ PHE A 203 -10.333 -4.938 4.609 1.00 15.00 A C
+ATOM 1881 C PHE A 203 -8.152 -0.408 8.818 1.00 15.00 A C
+ATOM 1882 O PHE A 203 -7.600 -0.556 9.910 1.00 15.00 A O
+ATOM 1883 N ALA A 204 -8.749 0.719 8.460 1.00 15.00 A N
+ATOM 1884 HN ALA A 204 -9.117 0.794 7.550 1.00 15.00 A H
+ATOM 1885 CA ALA A 204 -8.853 1.861 9.362 1.00 15.00 A C
+ATOM 1886 CB ALA A 204 -8.875 3.159 8.568 1.00 15.00 A C
+ATOM 1887 C ALA A 204 -10.115 1.739 10.217 1.00 15.00 A C
+ATOM 1888 O ALA A 204 -11.221 1.667 9.686 1.00 15.00 A O
+ATOM 1889 N PRO A 205 -9.965 1.704 11.551 1.00 15.00 A N
+ATOM 1890 CA PRO A 205 -11.098 1.572 12.469 1.00 15.00 A C
+ATOM 1891 CB PRO A 205 -10.437 1.209 13.800 1.00 15.00 A C
+ATOM 1892 CG PRO A 205 -9.073 1.805 13.720 1.00 15.00 A C
+ATOM 1893 CD PRO A 205 -8.681 1.799 12.265 1.00 15.00 A C
+ATOM 1894 C PRO A 205 -11.898 2.866 12.599 1.00 15.00 A C
+ATOM 1895 O PRO A 205 -11.520 3.778 13.337 1.00 15.00 A O
+ATOM 1896 N VAL A 206 -13.020 2.927 11.893 1.00 15.00 A N
+ATOM 1897 HN VAL A 206 -13.278 2.156 11.342 1.00 15.00 A H
+ATOM 1898 CA VAL A 206 -13.880 4.104 11.910 1.00 15.00 A C
+ATOM 1899 CB VAL A 206 -14.887 4.099 10.742 1.00 15.00 A C
+ATOM 1900 CG1 VAL A 206 -14.148 4.117 9.413 1.00 15.00 A C
+ATOM 1901 CG2 VAL A 206 -15.807 2.889 10.823 1.00 15.00 A C
+ATOM 1902 C VAL A 206 -14.617 4.238 13.237 1.00 15.00 A C
+ATOM 1903 O VAL A 206 -15.181 5.286 13.539 1.00 15.00 A O
+ATOM 1904 N ALA A 207 -14.573 3.177 14.039 1.00 15.00 A N
+ATOM 1905 HN ALA A 207 -14.095 2.377 13.737 1.00 15.00 A H
+ATOM 1906 CA ALA A 207 -15.224 3.159 15.345 1.00 15.00 A C
+ATOM 1907 CB ALA A 207 -15.248 1.743 15.905 1.00 15.00 A C
+ATOM 1908 C ALA A 207 -14.537 4.118 16.324 1.00 15.00 A C
+ATOM 1909 O ALA A 207 -15.021 4.344 17.431 1.00 15.00 A O
+ATOM 1910 N GLN A 208 -13.399 4.667 15.914 1.00 15.00 A N
+ATOM 1911 HN GLN A 208 -13.041 4.424 15.035 1.00 15.00 A H
+ATOM 1912 CA GLN A 208 -12.662 5.611 16.743 1.00 15.00 A C
+ATOM 1913 CB GLN A 208 -11.171 5.264 16.762 1.00 15.00 A C
+ATOM 1914 CG GLN A 208 -10.736 4.379 17.922 1.00 15.00 A C
+ATOM 1915 CD GLN A 208 -9.243 4.096 17.908 1.00 15.00 A C
+ATOM 1916 OE1 GLN A 208 -8.613 3.954 18.956 1.00 15.00 A O
+ATOM 1917 NE2 GLN A 208 -8.669 3.997 16.720 1.00 15.00 A N
+ATOM 1918 HE21 GLN A 208 -9.230 4.107 15.924 1.00 15.00 A H
+ATOM 1919 HE22 GLN A 208 -7.707 3.824 16.684 1.00 15.00 A H
+ATOM 1920 C GLN A 208 -12.848 7.042 16.240 1.00 15.00 A C
+ATOM 1921 O GLN A 208 -12.434 7.995 16.899 1.00 15.00 A O
+ATOM 1922 N PHE A 209 -13.491 7.187 15.083 1.00 15.00 A N
+ATOM 1923 HN PHE A 209 -13.835 6.393 14.622 1.00 15.00 A H
+ATOM 1924 CA PHE A 209 -13.709 8.502 14.486 1.00 15.00 A C
+ATOM 1925 CB PHE A 209 -13.099 8.559 13.077 1.00 15.00 A C
+ATOM 1926 CG PHE A 209 -11.665 8.110 12.992 1.00 15.00 A C
+ATOM 1927 CD1 PHE A 209 -10.653 8.857 13.572 1.00 15.00 A C
+ATOM 1928 CD2 PHE A 209 -11.330 6.942 12.327 1.00 15.00 A C
+ATOM 1929 CE1 PHE A 209 -9.336 8.447 13.492 1.00 15.00 A C
+ATOM 1930 CE2 PHE A 209 -10.016 6.526 12.243 1.00 15.00 A C
+ATOM 1931 CZ PHE A 209 -9.017 7.279 12.826 1.00 15.00 A C
+ATOM 1932 C PHE A 209 -15.196 8.841 14.411 1.00 15.00 A C
+ATOM 1933 O PHE A 209 -15.585 9.802 13.752 1.00 15.00 A O
+ATOM 1934 N VAL A 210 -16.020 8.058 15.098 1.00 15.00 A N
+ATOM 1935 HN VAL A 210 -15.649 7.324 15.627 1.00 15.00 A H
+ATOM 1936 CA VAL A 210 -17.468 8.272 15.099 1.00 15.00 A C
+ATOM 1937 CB VAL A 210 -18.199 7.206 15.945 1.00 15.00 A C
+ATOM 1938 CG1 VAL A 210 -19.706 7.407 15.891 1.00 15.00 A C
+ATOM 1939 CG2 VAL A 210 -17.831 5.806 15.476 1.00 15.00 A C
+ATOM 1940 C VAL A 210 -17.811 9.669 15.616 1.00 15.00 A C
+ATOM 1941 O VAL A 210 -18.497 10.438 14.943 1.00 15.00 A O
+ATOM 1942 N ASN A 211 -17.283 9.998 16.794 1.00 15.00 A N
+ATOM 1943 HN ASN A 211 -16.730 9.336 17.266 1.00 15.00 A H
+ATOM 1944 CA ASN A 211 -17.514 11.301 17.424 1.00 15.00 A C
+ATOM 1945 CB ASN A 211 -16.781 11.374 18.768 1.00 15.00 A C
+ATOM 1946 CG ASN A 211 -17.655 11.004 19.950 1.00 15.00 A C
+ATOM 1947 OD1 ASN A 211 -18.096 9.866 20.081 1.00 15.00 A O
+ATOM 1948 ND2 ASN A 211 -17.890 11.961 20.835 1.00 15.00 A N
+ATOM 1949 HD21 ASN A 211 -17.492 12.843 20.681 1.00 15.00 A H
+ATOM 1950 HD22 ASN A 211 -18.455 11.747 21.605 1.00 15.00 A H
+ATOM 1951 C ASN A 211 -17.043 12.451 16.535 1.00 15.00 A C
+ATOM 1952 O ASN A 211 -17.487 13.587 16.691 1.00 15.00 A O
+ATOM 1953 N TRP A 212 -16.139 12.145 15.611 1.00 15.00 A N
+ATOM 1954 HN TRP A 212 -15.839 11.217 15.531 1.00 15.00 A H
+ATOM 1955 CA TRP A 212 -15.595 13.138 14.698 1.00 15.00 A C
+ATOM 1956 CB TRP A 212 -14.183 12.711 14.274 1.00 15.00 A C
+ATOM 1957 CG TRP A 212 -13.500 13.655 13.332 1.00 15.00 A C
+ATOM 1958 CD1 TRP A 212 -12.849 14.809 13.656 1.00 15.00 A C
+ATOM 1959 CD2 TRP A 212 -13.392 13.518 11.909 1.00 15.00 A C
+ATOM 1960 NE1 TRP A 212 -12.345 15.403 12.525 1.00 15.00 A N
+ATOM 1961 HE1 TRP A 212 -11.835 16.238 12.500 1.00 15.00 A H
+ATOM 1962 CE2 TRP A 212 -12.664 14.627 11.439 1.00 15.00 A C
+ATOM 1963 CE3 TRP A 212 -13.840 12.564 10.989 1.00 15.00 A C
+ATOM 1964 CZ2 TRP A 212 -12.375 14.809 10.088 1.00 15.00 A C
+ATOM 1965 CZ3 TRP A 212 -13.551 12.747 9.651 1.00 15.00 A C
+ATOM 1966 CH2 TRP A 212 -12.826 13.860 9.213 1.00 15.00 A C
+ATOM 1967 C TRP A 212 -16.501 13.287 13.475 1.00 15.00 A C
+ATOM 1968 O TRP A 212 -16.783 14.401 13.026 1.00 15.00 A O
+ATOM 1969 N ILE A 213 -16.962 12.156 12.953 1.00 15.00 A N
+ATOM 1970 HN ILE A 213 -16.702 11.302 13.363 1.00 15.00 A H
+ATOM 1971 CA ILE A 213 -17.837 12.139 11.788 1.00 15.00 A C
+ATOM 1972 CB ILE A 213 -18.050 10.696 11.271 1.00 15.00 A C
+ATOM 1973 CG1 ILE A 213 -16.714 10.081 10.842 1.00 15.00 A C
+ATOM 1974 CG2 ILE A 213 -19.054 10.662 10.123 1.00 15.00 A C
+ATOM 1975 CD1 ILE A 213 -16.799 8.621 10.454 1.00 15.00 A C
+ATOM 1976 C ILE A 213 -19.190 12.776 12.111 1.00 15.00 A C
+ATOM 1977 O ILE A 213 -19.733 13.536 11.310 1.00 15.00 A O
+ATOM 1978 N ASP A 214 -19.707 12.483 13.299 1.00 15.00 A N
+ATOM 1979 HN ASP A 214 -19.209 11.884 13.901 1.00 15.00 A H
+ATOM 1980 CA ASP A 214 -21.005 13.000 13.740 1.00 15.00 A C
+ATOM 1981 CB ASP A 214 -21.356 12.488 15.139 1.00 15.00 A C
+ATOM 1982 CG ASP A 214 -22.104 11.169 15.110 1.00 15.00 A C
+ATOM 1983 OD1 ASP A 214 -23.071 11.052 14.326 1.00 15.00 A O
+ATOM 1984 OD2 ASP A 214 -21.728 10.257 15.873 1.00 15.00 A O
+ATOM 1985 C ASP A 214 -21.111 14.526 13.691 1.00 15.00 A C
+ATOM 1986 O ASP A 214 -22.146 15.066 13.297 1.00 15.00 A O
+ATOM 1987 N SER A 215 -20.040 15.225 14.062 1.00 15.00 A N
+ATOM 1988 HN SER A 215 -19.225 14.752 14.335 1.00 15.00 A H
+ATOM 1989 CA SER A 215 -20.051 16.687 14.076 1.00 15.00 A C
+ATOM 1990 CB SER A 215 -18.877 17.227 14.894 1.00 15.00 A C
+ATOM 1991 OG SER A 215 -17.753 16.368 14.801 1.00 15.00 A O
+ATOM 1992 HG SER A 215 -17.433 16.346 13.893 1.00 15.00 A H
+ATOM 1993 C SER A 215 -20.055 17.301 12.676 1.00 15.00 A C
+ATOM 1994 O SER A 215 -20.415 18.464 12.508 1.00 15.00 A O
+ATOM 1995 N ILE A 216 -19.662 16.524 11.675 1.00 15.00 A N
+ATOM 1996 HN ILE A 216 -19.410 15.594 11.856 1.00 15.00 A H
+ATOM 1997 CA ILE A 216 -19.617 17.027 10.308 1.00 15.00 A C
+ATOM 1998 CB ILE A 216 -18.257 16.772 9.617 1.00 15.00 A C
+ATOM 1999 CG1 ILE A 216 -17.771 15.336 9.839 1.00 15.00 A C
+ATOM 2000 CG2 ILE A 216 -17.222 17.769 10.121 1.00 15.00 A C
+ATOM 2001 CD1 ILE A 216 -16.422 15.043 9.211 1.00 15.00 A C
+ATOM 2002 C ILE A 216 -20.782 16.515 9.463 1.00 15.00 A C
+ATOM 2003 O ILE A 216 -21.151 17.133 8.467 1.00 15.00 A O
+ATOM 2004 N ILE A 217 -21.362 15.390 9.869 1.00 15.00 A N
+ATOM 2005 HN ILE A 217 -21.008 14.926 10.658 1.00 15.00 A H
+ATOM 2006 CA ILE A 217 -22.497 14.816 9.153 1.00 15.00 A C
+ATOM 2007 CB ILE A 217 -22.490 13.265 9.195 1.00 15.00 A C
+ATOM 2008 CG1 ILE A 217 -23.576 12.687 8.282 1.00 15.00 A C
+ATOM 2009 CG2 ILE A 217 -22.651 12.740 10.616 1.00 15.00 A C
+ATOM 2010 CD1 ILE A 217 -23.662 11.176 8.316 1.00 15.00 A C
+ATOM 2011 C ILE A 217 -23.821 15.353 9.707 1.00 15.00 A C
+ATOM 2012 O ILE A 217 -24.759 15.616 8.956 1.00 15.00 A O
+ATOM 2013 N GLN A 218 -23.882 15.532 11.023 1.00 15.00 A N
+ATOM 2014 HN GLN A 218 -23.094 15.325 11.573 1.00 15.00 A H
+ATOM 2015 CA GLN A 218 -25.091 16.026 11.674 1.00 15.00 A C
+ATOM 2016 CB GLN A 218 -25.929 14.855 12.199 1.00 15.00 A C
+ATOM 2017 CG GLN A 218 -26.904 14.279 11.182 1.00 15.00 A C
+ATOM 2018 CD GLN A 218 -27.553 12.988 11.647 1.00 15.00 A C
+ATOM 2019 OE1 GLN A 218 -27.952 12.155 10.836 1.00 15.00 A O
+ATOM 2020 NE2 GLN A 218 -27.661 12.811 12.955 1.00 15.00 A N
+ATOM 2021 HE21 GLN A 218 -27.320 13.512 13.547 1.00 15.00 A H
+ATOM 2022 HE22 GLN A 218 -28.069 11.981 13.276 1.00 15.00 A H
+ATOM 2023 C GLN A 218 -24.754 16.980 12.815 1.00 15.00 A C
+ATOM 2024 O GLN A 218 -25.614 17.318 13.632 1.00 15.00 A O
+ATOM 2025 CA ACE B 14 38.288 16.501 -9.497 1.00 15.00 B C
+ATOM 2026 C ACE B 14 38.921 15.423 -8.655 1.00 15.00 B C
+ATOM 2027 O ACE B 14 38.584 15.265 -7.485 1.00 15.00 B O
+ATOM 2028 N THR B 15 39.851 14.682 -9.256 1.00 15.00 B N
+ATOM 2029 HN THR B 15 40.086 14.879 -10.182 1.00 15.00 B H
+ATOM 2030 CA THR B 15 40.550 13.596 -8.569 1.00 15.00 B C
+ATOM 2031 CB THR B 15 41.415 14.116 -7.401 1.00 15.00 B C
+ATOM 2032 OG1 THR B 15 41.897 15.430 -7.722 1.00 15.00 B O
+ATOM 2033 HG1 THR B 15 41.366 16.083 -7.258 1.00 15.00 B H
+ATOM 2034 CG2 THR B 15 42.610 13.198 -7.178 1.00 15.00 B C
+ATOM 2035 C THR B 15 39.570 12.526 -8.078 1.00 15.00 B C
+ATOM 2036 O THR B 15 39.650 12.068 -6.940 1.00 15.00 B O
+ATOM 2037 N ASN B 16 38.654 12.142 -8.971 1.00 15.00 B N
+ATOM 2038 HN ASN B 16 38.661 12.567 -9.849 1.00 15.00 B H
+ATOM 2039 CA ASN B 16 37.628 11.129 -8.690 1.00 15.00 B C
+ATOM 2040 CB ASN B 16 38.196 9.851 -8.052 1.00 15.00 B C
+ATOM 2041 CG ASN B 16 37.163 8.740 -7.928 1.00 15.00 B C
+ATOM 2042 OD1 ASN B 16 36.385 8.701 -6.983 1.00 15.00 B O
+ATOM 2043 ND2 ASN B 16 37.156 7.817 -8.880 1.00 15.00 B N
+ATOM 2044 HD21 ASN B 16 37.806 7.893 -9.605 1.00 15.00 B H
+ATOM 2045 HD22 ASN B 16 36.499 7.092 -8.812 1.00 15.00 B H
+ATOM 2046 C ASN B 16 36.470 11.698 -7.873 1.00 15.00 B C
+ATOM 2047 O ASN B 16 36.629 12.083 -6.715 1.00 15.00 B O
+ATOM 2048 N LEU B 17 35.306 11.761 -8.499 1.00 15.00 B N
+ATOM 2049 HN LEU B 17 35.242 11.440 -9.419 1.00 15.00 B H
+ATOM 2050 CA LEU B 17 34.110 12.272 -7.848 1.00 15.00 B C
+ATOM 2051 CB LEU B 17 33.308 13.153 -8.814 1.00 15.00 B C
+ATOM 2052 CG LEU B 17 33.023 12.559 -10.197 1.00 15.00 B C
+ATOM 2053 CD1 LEU B 17 31.549 12.214 -10.346 1.00 15.00 B C
+ATOM 2054 CD2 LEU B 17 33.470 13.513 -11.295 1.00 15.00 B C
+ATOM 2055 C LEU B 17 33.260 11.113 -7.352 1.00 15.00 B C
+ATOM 2056 O LEU B 17 33.183 10.074 -8.007 1.00 15.00 B O
+ATOM 2057 N CYS B 18 32.644 11.284 -6.190 1.00 15.00 B N
+ATOM 2058 HN CYS B 18 32.757 12.134 -5.705 1.00 15.00 B H
+ATOM 2059 CA CYS B 18 31.807 10.242 -5.613 1.00 15.00 B C
+ATOM 2060 C CYS B 18 30.643 9.889 -6.533 1.00 15.00 B C
+ATOM 2061 O CYS B 18 29.864 10.759 -6.927 1.00 15.00 B O
+ATOM 2062 CB CYS B 18 31.314 10.639 -4.223 1.00 15.00 B C
+ATOM 2063 SG CYS B 18 32.619 10.649 -2.949 1.00 15.00 B S
+ATOM 2064 N PRO B 19 30.532 8.601 -6.900 1.00 15.00 B N
+ATOM 2065 CA PRO B 19 29.484 8.106 -7.799 1.00 15.00 B C
+ATOM 2066 CB PRO B 19 29.927 6.674 -8.111 1.00 15.00 B C
+ATOM 2067 CG PRO B 19 30.762 6.274 -6.944 1.00 15.00 B C
+ATOM 2068 CD PRO B 19 31.444 7.525 -6.469 1.00 15.00 B C
+ATOM 2069 C PRO B 19 28.085 8.117 -7.176 1.00 15.00 B C
+ATOM 2070 O PRO B 19 27.503 7.068 -6.900 1.00 15.00 B O
+ATOM 2071 N PHE B 20 27.560 9.310 -6.943 1.00 15.00 B N
+ATOM 2072 HN PHE B 20 28.094 10.113 -7.139 1.00 15.00 B H
+ATOM 2073 CA PHE B 20 26.226 9.462 -6.388 1.00 15.00 B C
+ATOM 2074 CB PHE B 20 26.090 10.805 -5.664 1.00 15.00 B C
+ATOM 2075 CG PHE B 20 26.600 10.794 -4.251 1.00 15.00 B C
+ATOM 2076 CD1 PHE B 20 25.897 10.139 -3.254 1.00 15.00 B C
+ATOM 2077 CD2 PHE B 20 27.779 11.440 -3.917 1.00 15.00 B C
+ATOM 2078 CE1 PHE B 20 26.357 10.126 -1.952 1.00 15.00 B C
+ATOM 2079 CE2 PHE B 20 28.246 11.432 -2.616 1.00 15.00 B C
+ATOM 2080 CZ PHE B 20 27.534 10.773 -1.632 1.00 15.00 B C
+ATOM 2081 C PHE B 20 25.198 9.362 -7.507 1.00 15.00 B C
+ATOM 2082 O PHE B 20 24.065 8.937 -7.292 1.00 15.00 B O
+ATOM 2083 N ASP B 21 25.626 9.737 -8.710 1.00 15.00 B N
+ATOM 2084 HN ASP B 21 26.549 10.044 -8.806 1.00 15.00 B H
+ATOM 2085 CA ASP B 21 24.772 9.710 -9.898 1.00 15.00 B C
+ATOM 2086 CB ASP B 21 25.550 10.216 -11.118 1.00 15.00 B C
+ATOM 2087 CG ASP B 21 24.927 9.806 -12.440 1.00 15.00 B C
+ATOM 2088 OD1 ASP B 21 24.026 10.521 -12.921 1.00 15.00 B O
+ATOM 2089 OD2 ASP B 21 25.349 8.773 -12.997 1.00 15.00 B O
+ATOM 2090 C ASP B 21 24.203 8.317 -10.164 1.00 15.00 B C
+ATOM 2091 O ASP B 21 22.988 8.148 -10.255 1.00 15.00 B O
+ATOM 2092 N GLU B 22 25.083 7.321 -10.236 1.00 15.00 B N
+ATOM 2093 HN GLU B 22 26.033 7.526 -10.136 1.00 15.00 B H
+ATOM 2094 CA GLU B 22 24.684 5.936 -10.501 1.00 15.00 B C
+ATOM 2095 CB GLU B 22 25.904 5.011 -10.466 1.00 15.00 B C
+ATOM 2096 CG GLU B 22 26.947 5.275 -11.539 1.00 15.00 B C
+ATOM 2097 CD GLU B 22 28.225 4.506 -11.277 1.00 15.00 B C
+ATOM 2098 OE1 GLU B 22 28.211 3.260 -11.393 1.00 15.00 B O
+ATOM 2099 OE2 GLU B 22 29.243 5.131 -10.910 1.00 15.00 B O
+ATOM 2100 C GLU B 22 23.634 5.411 -9.517 1.00 15.00 B C
+ATOM 2101 O GLU B 22 22.956 4.427 -9.801 1.00 15.00 B O
+ATOM 2102 N VAL B 23 23.501 6.054 -8.364 1.00 15.00 B N
+ATOM 2103 HN VAL B 23 24.049 6.845 -8.187 1.00 15.00 B H
+ATOM 2104 CA VAL B 23 22.543 5.600 -7.363 1.00 15.00 B C
+ATOM 2105 CB VAL B 23 23.202 5.403 -5.979 1.00 15.00 B C
+ATOM 2106 CG1 VAL B 23 22.435 4.370 -5.169 1.00 15.00 B C
+ATOM 2107 CG2 VAL B 23 24.664 5.002 -6.117 1.00 15.00 B C
+ATOM 2108 C VAL B 23 21.335 6.532 -7.227 1.00 15.00 B C
+ATOM 2109 O VAL B 23 20.223 6.078 -6.970 1.00 15.00 B O
+ATOM 2110 N PHE B 24 21.541 7.828 -7.406 1.00 15.00 B N
+ATOM 2111 HN PHE B 24 22.442 8.148 -7.634 1.00 15.00 B H
+ATOM 2112 CA PHE B 24 20.449 8.790 -7.265 1.00 15.00 B C
+ATOM 2113 CB PHE B 24 20.908 10.038 -6.505 1.00 15.00 B C
+ATOM 2114 CG PHE B 24 21.065 9.824 -5.028 1.00 15.00 B C
+ATOM 2115 CD1 PHE B 24 19.956 9.783 -4.199 1.00 15.00 B C
+ATOM 2116 CD2 PHE B 24 22.320 9.667 -4.467 1.00 15.00 B C
+ATOM 2117 CE1 PHE B 24 20.096 9.589 -2.839 1.00 15.00 B C
+ATOM 2118 CE2 PHE B 24 22.468 9.473 -3.107 1.00 15.00 B C
+ATOM 2119 CZ PHE B 24 21.354 9.433 -2.292 1.00 15.00 B C
+ATOM 2120 C PHE B 24 19.810 9.184 -8.594 1.00 15.00 B C
+ATOM 2121 O PHE B 24 18.649 9.588 -8.632 1.00 15.00 B O
+ATOM 2122 N ASN B 25 20.550 9.057 -9.682 1.00 15.00 B N
+ATOM 2123 HN ASN B 25 21.463 8.695 -9.612 1.00 15.00 B H
+ATOM 2124 CA ASN B 25 20.033 9.434 -10.993 1.00 15.00 B C
+ATOM 2125 CB ASN B 25 20.872 10.556 -11.615 1.00 15.00 B C
+ATOM 2126 CG ASN B 25 20.595 11.917 -10.992 1.00 15.00 B C
+ATOM 2127 OD1 ASN B 25 21.499 12.732 -10.819 1.00 15.00 B O
+ATOM 2128 ND2 ASN B 25 19.340 12.182 -10.659 1.00 15.00 B N
+ATOM 2129 HD21 ASN B 25 18.660 11.498 -10.829 1.00 15.00 B H
+ATOM 2130 HD22 ASN B 25 19.145 13.050 -10.248 1.00 15.00 B H
+ATOM 2131 C ASN B 25 19.931 8.240 -11.932 1.00 15.00 B C
+ATOM 2132 O ASN B 25 19.744 8.402 -13.139 1.00 15.00 B O
+ATOM 2133 N ALA B 26 20.044 7.040 -11.372 1.00 15.00 B N
+ATOM 2134 HN ALA B 26 20.210 6.977 -10.410 1.00 15.00 B H
+ATOM 2135 CA ALA B 26 19.945 5.817 -12.158 1.00 15.00 B C
+ATOM 2136 CB ALA B 26 20.168 4.597 -11.279 1.00 15.00 B C
+ATOM 2137 C ALA B 26 18.586 5.734 -12.844 1.00 15.00 B C
+ATOM 2138 O ALA B 26 17.543 5.819 -12.189 1.00 15.00 B O
+ATOM 2139 N THR B 27 18.612 5.584 -14.164 1.00 15.00 B N
+ATOM 2140 HN THR B 27 19.481 5.538 -14.616 1.00 15.00 B H
+ATOM 2141 CA THR B 27 17.402 5.492 -14.972 1.00 15.00 B C
+ATOM 2142 CB THR B 27 17.777 5.158 -16.427 1.00 15.00 B C
+ATOM 2143 OG1 THR B 27 19.211 5.167 -16.545 1.00 15.00 B O
+ATOM 2144 HG1 THR B 27 19.520 6.075 -16.635 1.00 15.00 B H
+ATOM 2145 CG2 THR B 27 17.192 6.192 -17.378 1.00 15.00 B C
+ATOM 2146 C THR B 27 16.458 4.421 -14.426 1.00 15.00 B C
+ATOM 2147 O THR B 27 15.304 4.699 -14.088 1.00 15.00 B O
+ATOM 2148 N THR B 28 16.959 3.203 -14.325 1.00 15.00 B N
+ATOM 2149 HN THR B 28 17.885 3.041 -14.598 1.00 15.00 B H
+ATOM 2150 CA THR B 28 16.176 2.102 -13.801 1.00 15.00 B C
+ATOM 2151 CB THR B 28 15.947 0.987 -14.853 1.00 15.00 B C
+ATOM 2152 OG1 THR B 28 14.911 0.103 -14.411 1.00 15.00 B O
+ATOM 2153 HG1 THR B 28 14.241 0.031 -15.091 1.00 15.00 B H
+ATOM 2154 CG2 THR B 28 17.217 0.187 -15.120 1.00 15.00 B C
+ATOM 2155 C THR B 28 16.844 1.551 -12.544 1.00 15.00 B C
+ATOM 2156 O THR B 28 18.073 1.511 -12.450 1.00 15.00 B O
+ATOM 2157 N PHE B 29 16.036 1.174 -11.569 1.00 15.00 B N
+ATOM 2158 HN PHE B 29 15.062 1.248 -11.696 1.00 15.00 B H
+ATOM 2159 CA PHE B 29 16.541 0.635 -10.317 1.00 15.00 B C
+ATOM 2160 CB PHE B 29 15.765 1.231 -9.145 1.00 15.00 B C
+ATOM 2161 CG PHE B 29 16.418 2.407 -8.490 1.00 15.00 B C
+ATOM 2162 CD1 PHE B 29 17.098 3.351 -9.241 1.00 15.00 B C
+ATOM 2163 CD2 PHE B 29 16.343 2.573 -7.120 1.00 15.00 B C
+ATOM 2164 CE1 PHE B 29 17.690 4.438 -8.635 1.00 15.00 B C
+ATOM 2165 CE2 PHE B 29 16.933 3.657 -6.506 1.00 15.00 B C
+ATOM 2166 CZ PHE B 29 17.607 4.591 -7.265 1.00 15.00 B C
+ATOM 2167 C PHE B 29 16.388 -0.875 -10.292 1.00 15.00 B C
+ATOM 2168 O PHE B 29 16.035 -1.492 -11.299 1.00 15.00 B O
+ATOM 2169 N ALA B 30 16.633 -1.457 -9.130 1.00 15.00 B N
+ATOM 2170 HN ALA B 30 16.885 -0.905 -8.363 1.00 15.00 B H
+ATOM 2171 CA ALA B 30 16.520 -2.889 -8.956 1.00 15.00 B C
+ATOM 2172 CB ALA B 30 17.827 -3.459 -8.429 1.00 15.00 B C
+ATOM 2173 C ALA B 30 15.371 -3.220 -8.011 1.00 15.00 B C
+ATOM 2174 O ALA B 30 14.908 -2.363 -7.252 1.00 15.00 B O
+ATOM 2175 N SER B 31 14.897 -4.452 -8.087 1.00 15.00 B N
+ATOM 2176 HN SER B 31 15.273 -5.065 -8.747 1.00 15.00 B H
+ATOM 2177 CA SER B 31 13.815 -4.916 -7.239 1.00 15.00 B C
+ATOM 2178 CB SER B 31 13.283 -6.237 -7.789 1.00 15.00 B C
+ATOM 2179 OG SER B 31 13.982 -6.610 -8.970 1.00 15.00 B O
+ATOM 2180 HG SER B 31 14.750 -7.136 -8.735 1.00 15.00 B H
+ATOM 2181 C SER B 31 14.299 -5.091 -5.799 1.00 15.00 B C
+ATOM 2182 O SER B 31 15.497 -5.019 -5.529 1.00 15.00 B O
+ATOM 2183 N VAL B 32 13.367 -5.343 -4.886 1.00 15.00 B N
+ATOM 2184 HN VAL B 32 12.431 -5.416 -5.169 1.00 15.00 B H
+ATOM 2185 CA VAL B 32 13.695 -5.510 -3.469 1.00 15.00 B C
+ATOM 2186 CB VAL B 32 12.436 -5.656 -2.592 1.00 15.00 B C
+ATOM 2187 CG1 VAL B 32 12.647 -4.974 -1.251 1.00 15.00 B C
+ATOM 2188 CG2 VAL B 32 11.202 -5.107 -3.293 1.00 15.00 B C
+ATOM 2189 C VAL B 32 14.605 -6.712 -3.226 1.00 15.00 B C
+ATOM 2190 O VAL B 32 15.583 -6.621 -2.491 1.00 15.00 B O
+ATOM 2191 N TYR B 33 14.285 -7.835 -3.861 1.00 15.00 B N
+ATOM 2192 HN TYR B 33 13.500 -7.845 -4.440 1.00 15.00 B H
+ATOM 2193 CA TYR B 33 15.070 -9.060 -3.708 1.00 15.00 B C
+ATOM 2194 CB TYR B 33 14.211 -10.288 -4.051 1.00 15.00 B C
+ATOM 2195 CG TYR B 33 14.021 -10.544 -5.539 1.00 15.00 B C
+ATOM 2196 CD1 TYR B 33 13.288 -9.673 -6.336 1.00 15.00 B C
+ATOM 2197 CD2 TYR B 33 14.573 -11.668 -6.141 1.00 15.00 B C
+ATOM 2198 CE1 TYR B 33 13.112 -9.914 -7.688 1.00 15.00 B C
+ATOM 2199 CE2 TYR B 33 14.403 -11.915 -7.491 1.00 15.00 B C
+ATOM 2200 CZ TYR B 33 13.672 -11.036 -8.260 1.00 15.00 B C
+ATOM 2201 OH TYR B 33 13.496 -11.284 -9.604 1.00 15.00 B O
+ATOM 2202 HH TYR B 33 13.560 -12.235 -9.759 1.00 15.00 B H
+ATOM 2203 C TYR B 33 16.319 -9.029 -4.585 1.00 15.00 B C
+ATOM 2204 O TYR B 33 17.060 -10.010 -4.675 1.00 15.00 B O
+ATOM 2205 N ALA B 34 16.553 -7.895 -5.223 1.00 15.00 B N
+ATOM 2206 HN ALA B 34 15.956 -7.129 -5.078 1.00 15.00 B H
+ATOM 2207 CA ALA B 34 17.692 -7.745 -6.106 1.00 15.00 B C
+ATOM 2208 CB ALA B 34 17.236 -7.837 -7.557 1.00 15.00 B C
+ATOM 2209 C ALA B 34 18.407 -6.425 -5.857 1.00 15.00 B C
+ATOM 2210 O ALA B 34 19.017 -5.870 -6.769 1.00 15.00 B O
+ATOM 2211 N TRP B 35 18.336 -5.936 -4.620 1.00 15.00 B N
+ATOM 2212 HN TRP B 35 17.844 -6.432 -3.935 1.00 15.00 B H
+ATOM 2213 CA TRP B 35 18.979 -4.675 -4.259 1.00 15.00 B C
+ATOM 2214 CB TRP B 35 18.724 -4.305 -2.790 1.00 15.00 B C
+ATOM 2215 CG TRP B 35 19.148 -5.346 -1.791 1.00 15.00 B C
+ATOM 2216 CD1 TRP B 35 18.371 -6.335 -1.263 1.00 15.00 B C
+ATOM 2217 CD2 TRP B 35 20.446 -5.495 -1.190 1.00 15.00 B C
+ATOM 2218 NE1 TRP B 35 19.097 -7.093 -0.378 1.00 15.00 B N
+ATOM 2219 HE1 TRP B 35 18.754 -7.862 0.128 1.00 15.00 B H
+ATOM 2220 CE2 TRP B 35 20.376 -6.597 -0.316 1.00 15.00 B C
+ATOM 2221 CE3 TRP B 35 21.660 -4.805 -1.309 1.00 15.00 B C
+ATOM 2222 CZ2 TRP B 35 21.472 -7.024 0.432 1.00 15.00 B C
+ATOM 2223 CZ3 TRP B 35 22.745 -5.231 -0.566 1.00 15.00 B C
+ATOM 2224 CH2 TRP B 35 22.644 -6.330 0.294 1.00 15.00 B C
+ATOM 2225 C TRP B 35 20.473 -4.700 -4.562 1.00 15.00 B C
+ATOM 2226 O TRP B 35 21.179 -5.642 -4.202 1.00 15.00 B O
+ATOM 2227 N ASN B 36 20.945 -3.670 -5.239 1.00 15.00 B N
+ATOM 2228 HN ASN B 36 20.335 -2.948 -5.496 1.00 15.00 B H
+ATOM 2229 CA ASN B 36 22.354 -3.576 -5.589 1.00 15.00 B C
+ATOM 2230 CB ASN B 36 22.534 -3.103 -7.034 1.00 15.00 B C
+ATOM 2231 CG ASN B 36 22.287 -4.202 -8.051 1.00 15.00 B C
+ATOM 2232 OD1 ASN B 36 22.515 -5.386 -7.784 1.00 15.00 B O
+ATOM 2233 ND2 ASN B 36 21.819 -3.817 -9.229 1.00 15.00 B N
+ATOM 2234 HD21 ASN B 36 21.662 -2.859 -9.374 1.00 15.00 B H
+ATOM 2235 HD22 ASN B 36 21.648 -4.502 -9.905 1.00 15.00 B H
+ATOM 2236 C ASN B 36 23.072 -2.641 -4.634 1.00 15.00 B C
+ATOM 2237 O ASN B 36 22.490 -1.662 -4.164 1.00 15.00 B O
+ATOM 2238 N ARG B 37 24.333 -2.942 -4.353 1.00 15.00 B N
+ATOM 2239 HN ARG B 37 24.743 -3.724 -4.775 1.00 15.00 B H
+ATOM 2240 CA ARG B 37 25.123 -2.136 -3.438 1.00 15.00 B C
+ATOM 2241 CB ARG B 37 25.618 -2.988 -2.266 1.00 15.00 B C
+ATOM 2242 CG ARG B 37 26.588 -2.271 -1.340 1.00 15.00 B C
+ATOM 2243 CD ARG B 37 26.707 -2.984 -0.004 1.00 15.00 B C
+ATOM 2244 NE ARG B 37 25.540 -2.748 0.842 1.00 15.00 B N
+ATOM 2245 HE ARG B 37 24.697 -2.467 0.383 1.00 15.00 B H
+ATOM 2246 CZ ARG B 37 25.530 -2.876 2.166 1.00 15.00 B C
+ATOM 2247 NH1 ARG B 37 26.632 -3.248 2.813 1.00 15.00 B N
+ATOM 2248 HH11 ARG B 37 26.624 -3.349 3.848 1.00 15.00 B H
+ATOM 2249 HH12 ARG B 37 27.508 -3.438 2.284 1.00 15.00 B H
+ATOM 2250 NH2 ARG B 37 24.418 -2.625 2.841 1.00 15.00 B N
+ATOM 2251 HH21 ARG B 37 24.392 -2.719 3.875 1.00 15.00 B H
+ATOM 2252 HH22 ARG B 37 23.544 -2.321 2.323 1.00 15.00 B H
+ATOM 2253 C ARG B 37 26.302 -1.472 -4.141 1.00 15.00 B C
+ATOM 2254 O ARG B 37 27.151 -2.141 -4.731 1.00 15.00 B O
+ATOM 2255 N LYS B 38 26.337 -0.152 -4.076 1.00 15.00 B N
+ATOM 2256 HN LYS B 38 25.610 0.318 -3.605 1.00 15.00 B H
+ATOM 2257 CA LYS B 38 27.409 0.627 -4.675 1.00 15.00 B C
+ATOM 2258 CB LYS B 38 26.816 1.750 -5.536 1.00 15.00 B C
+ATOM 2259 CG LYS B 38 27.840 2.691 -6.157 1.00 15.00 B C
+ATOM 2260 CD LYS B 38 28.392 2.155 -7.471 1.00 15.00 B C
+ATOM 2261 CE LYS B 38 29.356 3.156 -8.091 1.00 15.00 B C
+ATOM 2262 NZ LYS B 38 29.825 2.750 -9.442 1.00 15.00 B N
+ATOM 2263 HZ1 LYS B 38 29.006 2.611 -10.084 1.00 15.00 B H
+ATOM 2264 HZ2 LYS B 38 30.366 1.869 -9.391 1.00 15.00 B H
+ATOM 2265 HZ3 LYS B 38 30.427 3.497 -9.848 1.00 15.00 B H
+ATOM 2266 C LYS B 38 28.283 1.207 -3.563 1.00 15.00 B C
+ATOM 2267 O LYS B 38 27.777 1.835 -2.633 1.00 15.00 B O
+ATOM 2268 N ARG B 39 29.587 0.977 -3.641 1.00 15.00 B N
+ATOM 2269 HN ARG B 39 29.940 0.469 -4.398 1.00 15.00 B H
+ATOM 2270 CA ARG B 39 30.503 1.477 -2.620 1.00 15.00 B C
+ATOM 2271 CB ARG B 39 31.652 0.493 -2.372 1.00 15.00 B C
+ATOM 2272 CG ARG B 39 32.424 0.757 -1.084 1.00 15.00 B C
+ATOM 2273 CD ARG B 39 33.865 0.284 -1.187 1.00 15.00 B C
+ATOM 2274 NE ARG B 39 34.666 1.176 -2.024 1.00 15.00 B N
+ATOM 2275 HE ARG B 39 34.697 2.130 -1.759 1.00 15.00 B H
+ATOM 2276 CZ ARG B 39 35.368 0.784 -3.085 1.00 15.00 B C
+ATOM 2277 NH1 ARG B 39 35.384 -0.498 -3.439 1.00 15.00 B N
+ATOM 2278 HH11 ARG B 39 34.848 -1.199 -2.885 1.00 15.00 B H
+ATOM 2279 HH12 ARG B 39 35.933 -0.808 -4.269 1.00 15.00 B H
+ATOM 2280 NH2 ARG B 39 36.039 1.679 -3.802 1.00 15.00 B N
+ATOM 2281 HH21 ARG B 39 36.014 2.688 -3.534 1.00 15.00 B H
+ATOM 2282 HH22 ARG B 39 36.591 1.382 -4.634 1.00 15.00 B H
+ATOM 2283 C ARG B 39 31.064 2.846 -2.988 1.00 15.00 B C
+ATOM 2284 O ARG B 39 31.729 3.002 -4.014 1.00 15.00 B O
+ATOM 2285 N ILE B 40 30.781 3.831 -2.149 1.00 15.00 B N
+ATOM 2286 HN ILE B 40 30.225 3.641 -1.359 1.00 15.00 B H
+ATOM 2287 CA ILE B 40 31.267 5.189 -2.351 1.00 15.00 B C
+ATOM 2288 CB ILE B 40 30.123 6.214 -2.200 1.00 15.00 B C
+ATOM 2289 CG1 ILE B 40 28.956 5.867 -3.132 1.00 15.00 B C
+ATOM 2290 CG2 ILE B 40 30.624 7.624 -2.473 1.00 15.00 B C
+ATOM 2291 CD1 ILE B 40 27.681 6.622 -2.821 1.00 15.00 B C
+ATOM 2292 C ILE B 40 32.343 5.487 -1.308 1.00 15.00 B C
+ATOM 2293 O ILE B 40 32.036 5.658 -0.129 1.00 15.00 B O
+ATOM 2294 N SER B 41 33.600 5.531 -1.737 1.00 15.00 B N
+ATOM 2295 HN SER B 41 33.790 5.397 -2.688 1.00 15.00 B H
+ATOM 2296 CA SER B 41 34.703 5.785 -0.822 1.00 15.00 B C
+ATOM 2297 CB SER B 41 35.159 4.460 -0.208 1.00 15.00 B C
+ATOM 2298 OG SER B 41 35.666 3.593 -1.213 1.00 15.00 B O
+ATOM 2299 HG SER B 41 36.453 3.993 -1.602 1.00 15.00 B H
+ATOM 2300 C SER B 41 35.881 6.426 -1.547 1.00 15.00 B C
+ATOM 2301 O SER B 41 36.156 6.089 -2.700 1.00 15.00 B O
+ATOM 2302 N ASN B 42 36.580 7.325 -0.852 1.00 15.00 B N
+ATOM 2303 HN ASN B 42 36.296 7.536 0.062 1.00 15.00 B H
+ATOM 2304 CA ASN B 42 37.749 8.017 -1.404 1.00 15.00 B C
+ATOM 2305 CB ASN B 42 38.927 7.053 -1.603 1.00 15.00 B C
+ATOM 2306 CG ASN B 42 40.266 7.761 -1.727 1.00 15.00 B C
+ATOM 2307 OD1 ASN B 42 40.965 7.971 -0.738 1.00 15.00 B O
+ATOM 2308 ND2 ASN B 42 40.631 8.135 -2.943 1.00 15.00 B N
+ATOM 2309 HD21 ASN B 42 40.021 7.940 -3.689 1.00 15.00 B H
+ATOM 2310 HD22 ASN B 42 41.491 8.589 -3.049 1.00 15.00 B H
+ATOM 2311 C ASN B 42 37.415 8.742 -2.704 1.00 15.00 B C
+ATOM 2312 O ASN B 42 37.847 8.341 -3.787 1.00 15.00 B O
+ATOM 2313 N CYS B 43 36.636 9.805 -2.582 1.00 15.00 B N
+ATOM 2314 HN CYS B 43 36.322 10.066 -1.693 1.00 15.00 B H
+ATOM 2315 CA CYS B 43 36.223 10.599 -3.724 1.00 15.00 B C
+ATOM 2316 C CYS B 43 35.687 11.942 -3.249 1.00 15.00 B C
+ATOM 2317 O CYS B 43 35.436 12.125 -2.055 1.00 15.00 B O
+ATOM 2318 CB CYS B 43 35.133 9.855 -4.500 1.00 15.00 B C
+ATOM 2319 SG CYS B 43 33.831 9.097 -3.462 1.00 15.00 B S
+ATOM 2320 N VAL B 44 35.535 12.887 -4.167 1.00 15.00 B N
+ATOM 2321 HN VAL B 44 35.796 12.704 -5.098 1.00 15.00 B H
+ATOM 2322 CA VAL B 44 34.999 14.192 -3.810 1.00 15.00 B C
+ATOM 2323 CB VAL B 44 35.517 15.333 -4.717 1.00 15.00 B C
+ATOM 2324 CG1 VAL B 44 37.014 15.525 -4.529 1.00 15.00 B C
+ATOM 2325 CG2 VAL B 44 35.190 15.080 -6.182 1.00 15.00 B C
+ATOM 2326 C VAL B 44 33.473 14.151 -3.807 1.00 15.00 B C
+ATOM 2327 O VAL B 44 32.849 13.710 -4.776 1.00 15.00 B O
+ATOM 2328 N ALA B 45 32.880 14.573 -2.702 1.00 15.00 B N
+ATOM 2329 HN ALA B 45 33.428 14.890 -1.957 1.00 15.00 B H
+ATOM 2330 CA ALA B 45 31.433 14.574 -2.567 1.00 15.00 B C
+ATOM 2331 CB ALA B 45 31.037 14.580 -1.097 1.00 15.00 B C
+ATOM 2332 C ALA B 45 30.810 15.754 -3.304 1.00 15.00 B C
+ATOM 2333 O ALA B 45 30.677 16.846 -2.750 1.00 15.00 B O
+ATOM 2334 N ASP B 46 30.454 15.532 -4.561 1.00 15.00 B N
+ATOM 2335 HN ASP B 46 30.610 14.647 -4.953 1.00 15.00 B H
+ATOM 2336 CA ASP B 46 29.835 16.571 -5.374 1.00 15.00 B C
+ATOM 2337 CB ASP B 46 30.402 16.580 -6.799 1.00 15.00 B C
+ATOM 2338 CG ASP B 46 29.637 17.505 -7.733 1.00 15.00 B C
+ATOM 2339 OD1 ASP B 46 29.241 18.611 -7.299 1.00 15.00 B O
+ATOM 2340 OD2 ASP B 46 29.414 17.123 -8.893 1.00 15.00 B O
+ATOM 2341 C ASP B 46 28.324 16.390 -5.403 1.00 15.00 B C
+ATOM 2342 O ASP B 46 27.822 15.266 -5.334 1.00 15.00 B O
+ATOM 2343 N TYR B 47 27.608 17.498 -5.499 1.00 15.00 B N
+ATOM 2344 HN TYR B 47 28.076 18.359 -5.582 1.00 15.00 B H
+ATOM 2345 CA TYR B 47 26.156 17.474 -5.526 1.00 15.00 B C
+ATOM 2346 CB TYR B 47 25.586 17.801 -4.142 1.00 15.00 B C
+ATOM 2347 CG TYR B 47 25.941 16.756 -3.110 1.00 15.00 B C
+ATOM 2348 CD1 TYR B 47 25.293 15.531 -3.093 1.00 15.00 B C
+ATOM 2349 CD2 TYR B 47 26.942 16.982 -2.173 1.00 15.00 B C
+ATOM 2350 CE1 TYR B 47 25.628 14.558 -2.176 1.00 15.00 B C
+ATOM 2351 CE2 TYR B 47 27.281 16.013 -1.247 1.00 15.00 B C
+ATOM 2352 CZ TYR B 47 26.622 14.802 -1.254 1.00 15.00 B C
+ATOM 2353 OH TYR B 47 26.963 13.828 -0.346 1.00 15.00 B O
+ATOM 2354 HH TYR B 47 27.235 14.236 0.479 1.00 15.00 B H
+ATOM 2355 C TYR B 47 25.613 18.423 -6.585 1.00 15.00 B C
+ATOM 2356 O TYR B 47 24.416 18.691 -6.636 1.00 15.00 B O
+ATOM 2357 N SER B 48 26.501 18.925 -7.434 1.00 15.00 B N
+ATOM 2358 HN SER B 48 27.455 18.679 -7.345 1.00 15.00 B H
+ATOM 2359 CA SER B 48 26.103 19.830 -8.499 1.00 15.00 B C
+ATOM 2360 CB SER B 48 27.113 20.971 -8.638 1.00 15.00 B C
+ATOM 2361 OG SER B 48 27.251 21.671 -7.411 1.00 15.00 B O
+ATOM 2362 HG SER B 48 27.196 21.046 -6.684 1.00 15.00 B H
+ATOM 2363 C SER B 48 25.938 19.075 -9.818 1.00 15.00 B C
+ATOM 2364 O SER B 48 25.212 19.515 -10.709 1.00 15.00 B O
+ATOM 2365 N VAL B 49 26.613 17.929 -9.929 1.00 15.00 B N
+ATOM 2366 HN VAL B 49 27.201 17.646 -9.194 1.00 15.00 B H
+ATOM 2367 CA VAL B 49 26.534 17.100 -11.128 1.00 15.00 B C
+ATOM 2368 CB VAL B 49 27.737 16.126 -11.219 1.00 15.00 B C
+ATOM 2369 CG1 VAL B 49 27.560 14.922 -10.295 1.00 15.00 B C
+ATOM 2370 CG2 VAL B 49 27.975 15.688 -12.655 1.00 15.00 B C
+ATOM 2371 C VAL B 49 25.234 16.299 -11.141 1.00 15.00 B C
+ATOM 2372 O VAL B 49 24.853 15.717 -12.157 1.00 15.00 B O
+ATOM 2373 N LEU B 50 24.556 16.287 -10.005 1.00 15.00 B N
+ATOM 2374 HN LEU B 50 24.895 16.803 -9.245 1.00 15.00 B H
+ATOM 2375 CA LEU B 50 23.314 15.553 -9.862 1.00 15.00 B C
+ATOM 2376 CB LEU B 50 23.062 15.210 -8.394 1.00 15.00 B C
+ATOM 2377 CG LEU B 50 24.013 14.180 -7.782 1.00 15.00 B C
+ATOM 2378 CD1 LEU B 50 23.858 14.138 -6.270 1.00 15.00 B C
+ATOM 2379 CD2 LEU B 50 23.764 12.806 -8.385 1.00 15.00 B C
+ATOM 2380 C LEU B 50 22.142 16.327 -10.437 1.00 15.00 B C
+ATOM 2381 O LEU B 50 22.083 17.554 -10.344 1.00 15.00 B O
+ATOM 2382 N TYR B 51 21.212 15.601 -11.034 1.00 15.00 B N
+ATOM 2383 HN TYR B 51 21.321 14.624 -11.071 1.00 15.00 B H
+ATOM 2384 CA TYR B 51 20.037 16.211 -11.627 1.00 15.00 B C
+ATOM 2385 CB TYR B 51 19.383 15.270 -12.641 1.00 15.00 B C
+ATOM 2386 CG TYR B 51 20.228 15.044 -13.879 1.00 15.00 B C
+ATOM 2387 CD1 TYR B 51 20.029 15.801 -15.025 1.00 15.00 B C
+ATOM 2388 CD2 TYR B 51 21.231 14.081 -13.898 1.00 15.00 B C
+ATOM 2389 CE1 TYR B 51 20.801 15.606 -16.154 1.00 15.00 B C
+ATOM 2390 CE2 TYR B 51 22.007 13.879 -15.023 1.00 15.00 B C
+ATOM 2391 CZ TYR B 51 21.789 14.644 -16.148 1.00 15.00 B C
+ATOM 2392 OH TYR B 51 22.560 14.450 -17.270 1.00 15.00 B O
+ATOM 2393 HH TYR B 51 22.893 13.548 -17.274 1.00 15.00 B H
+ATOM 2394 C TYR B 51 19.055 16.655 -10.548 1.00 15.00 B C
+ATOM 2395 O TYR B 51 18.874 15.976 -9.539 1.00 15.00 B O
+ATOM 2396 N ASN B 52 18.433 17.803 -10.773 1.00 15.00 B N
+ATOM 2397 HN ASN B 52 18.607 18.275 -11.611 1.00 15.00 B H
+ATOM 2398 CA ASN B 52 17.490 18.378 -9.818 1.00 15.00 B C
+ATOM 2399 CB ASN B 52 17.413 19.895 -10.019 1.00 15.00 B C
+ATOM 2400 CG ASN B 52 18.269 20.667 -9.035 1.00 15.00 B C
+ATOM 2401 OD1 ASN B 52 17.788 21.096 -7.989 1.00 15.00 B O
+ATOM 2402 ND2 ASN B 52 19.540 20.851 -9.363 1.00 15.00 B N
+ATOM 2403 HD21 ASN B 52 19.860 20.482 -10.213 1.00 15.00 B H
+ATOM 2404 HD22 ASN B 52 20.111 21.347 -8.739 1.00 15.00 B H
+ATOM 2405 C ASN B 52 16.095 17.763 -9.925 1.00 15.00 B C
+ATOM 2406 O ASN B 52 15.880 16.820 -10.688 1.00 15.00 B O
+ATOM 2407 N PHE B 53 15.161 18.318 -9.145 1.00 15.00 B N
+ATOM 2408 HN PHE B 53 15.423 19.062 -8.563 1.00 15.00 B H
+ATOM 2409 CA PHE B 53 13.763 17.870 -9.117 1.00 15.00 B C
+ATOM 2410 CB PHE B 53 13.115 17.876 -10.509 1.00 15.00 B C
+ATOM 2411 CG PHE B 53 12.653 19.235 -10.963 1.00 15.00 B C
+ATOM 2412 CD1 PHE B 53 13.485 20.053 -11.712 1.00 15.00 B C
+ATOM 2413 CD2 PHE B 53 11.384 19.692 -10.644 1.00 15.00 B C
+ATOM 2414 CE1 PHE B 53 13.061 21.300 -12.131 1.00 15.00 B C
+ATOM 2415 CE2 PHE B 53 10.954 20.937 -11.060 1.00 15.00 B C
+ATOM 2416 CZ PHE B 53 11.794 21.742 -11.805 1.00 15.00 B C
+ATOM 2417 C PHE B 53 13.581 16.522 -8.415 1.00 15.00 B C
+ATOM 2418 O PHE B 53 12.718 15.727 -8.787 1.00 15.00 B O
+ATOM 2419 N ALA B 54 14.383 16.289 -7.382 1.00 15.00 B N
+ATOM 2420 HN ALA B 54 15.044 16.964 -7.132 1.00 15.00 B H
+ATOM 2421 CA ALA B 54 14.307 15.053 -6.610 1.00 15.00 B C
+ATOM 2422 CB ALA B 54 15.587 14.245 -6.772 1.00 15.00 B C
+ATOM 2423 C ALA B 54 14.048 15.361 -5.133 1.00 15.00 B C
+ATOM 2424 O ALA B 54 14.972 15.680 -4.386 1.00 15.00 B O
+ATOM 2425 N PRO B 55 12.779 15.301 -4.700 1.00 15.00 B N
+ATOM 2426 CA PRO B 55 12.394 15.572 -3.325 1.00 15.00 B C
+ATOM 2427 CB PRO B 55 11.017 16.225 -3.500 1.00 15.00 B C
+ATOM 2428 CG PRO B 55 10.505 15.766 -4.839 1.00 15.00 B C
+ATOM 2429 CD PRO B 55 11.605 14.980 -5.513 1.00 15.00 B C
+ATOM 2430 C PRO B 55 12.271 14.292 -2.500 1.00 15.00 B C
+ATOM 2431 O PRO B 55 11.364 13.483 -2.714 1.00 15.00 B O
+ATOM 2432 N PHE B 56 13.186 14.108 -1.561 1.00 15.00 B N
+ATOM 2433 HN PHE B 56 13.883 14.783 -1.432 1.00 15.00 B H
+ATOM 2434 CA PHE B 56 13.172 12.928 -0.711 1.00 15.00 B C
+ATOM 2435 CB PHE B 56 14.523 12.739 -0.015 1.00 15.00 B C
+ATOM 2436 CG PHE B 56 15.710 12.838 -0.934 1.00 15.00 B C
+ATOM 2437 CD1 PHE B 56 15.698 12.234 -2.182 1.00 15.00 B C
+ATOM 2438 CD2 PHE B 56 16.840 13.537 -0.545 1.00 15.00 B C
+ATOM 2439 CE1 PHE B 56 16.791 12.326 -3.023 1.00 15.00 B C
+ATOM 2440 CE2 PHE B 56 17.936 13.633 -1.380 1.00 15.00 B C
+ATOM 2441 CZ PHE B 56 17.912 13.027 -2.621 1.00 15.00 B C
+ATOM 2442 C PHE B 56 12.055 13.032 0.322 1.00 15.00 B C
+ATOM 2443 O PHE B 56 12.028 13.962 1.125 1.00 15.00 B O
+ATOM 2444 N PHE B 57 11.135 12.079 0.285 1.00 15.00 B N
+ATOM 2445 HN PHE B 57 11.219 11.362 -0.377 1.00 15.00 B H
+ATOM 2446 CA PHE B 57 10.013 12.059 1.214 1.00 15.00 B C
+ATOM 2447 CB PHE B 57 8.812 11.342 0.578 1.00 15.00 B C
+ATOM 2448 CG PHE B 57 7.623 11.180 1.490 1.00 15.00 B C
+ATOM 2449 CD1 PHE B 57 6.990 12.286 2.035 1.00 15.00 B C
+ATOM 2450 CD2 PHE B 57 7.141 9.918 1.803 1.00 15.00 B C
+ATOM 2451 CE1 PHE B 57 5.902 12.138 2.873 1.00 15.00 B C
+ATOM 2452 CE2 PHE B 57 6.052 9.762 2.641 1.00 15.00 B C
+ATOM 2453 CZ PHE B 57 5.433 10.874 3.177 1.00 15.00 B C
+ATOM 2454 C PHE B 57 10.417 11.376 2.516 1.00 15.00 B C
+ATOM 2455 O PHE B 57 9.804 11.585 3.562 1.00 15.00 B O
+ATOM 2456 N ALA B 58 11.459 10.564 2.450 1.00 15.00 B N
+ATOM 2457 HN ALA B 58 11.921 10.440 1.592 1.00 15.00 B H
+ATOM 2458 CA ALA B 58 11.930 9.856 3.623 1.00 15.00 B C
+ATOM 2459 CB ALA B 58 11.589 8.376 3.532 1.00 15.00 B C
+ATOM 2460 C ALA B 58 13.422 10.051 3.850 1.00 15.00 B C
+ATOM 2461 O ALA B 58 14.247 9.594 3.059 1.00 15.00 B O
+ATOM 2462 N PHE B 59 13.749 10.758 4.920 1.00 15.00 B N
+ATOM 2463 HN PHE B 59 13.036 11.141 5.469 1.00 15.00 B H
+ATOM 2464 CA PHE B 59 15.130 10.999 5.303 1.00 15.00 B C
+ATOM 2465 CB PHE B 59 15.544 12.445 5.012 1.00 15.00 B C
+ATOM 2466 CG PHE B 59 17.029 12.675 5.088 1.00 15.00 B C
+ATOM 2467 CD1 PHE B 59 17.862 12.244 4.068 1.00 15.00 B C
+ATOM 2468 CD2 PHE B 59 17.593 13.320 6.178 1.00 15.00 B C
+ATOM 2469 CE1 PHE B 59 19.228 12.450 4.132 1.00 15.00 B C
+ATOM 2470 CE2 PHE B 59 18.958 13.530 6.249 1.00 15.00 B C
+ATOM 2471 CZ PHE B 59 19.777 13.094 5.225 1.00 15.00 B C
+ATOM 2472 C PHE B 59 15.272 10.686 6.787 1.00 15.00 B C
+ATOM 2473 O PHE B 59 15.065 11.547 7.642 1.00 15.00 B O
+ATOM 2474 N LYS B 60 15.580 9.435 7.087 1.00 15.00 B N
+ATOM 2475 HN LYS B 60 15.740 8.795 6.359 1.00 15.00 B H
+ATOM 2476 CA LYS B 60 15.717 8.993 8.468 1.00 15.00 B C
+ATOM 2477 CB LYS B 60 14.616 7.977 8.812 1.00 15.00 B C
+ATOM 2478 CG LYS B 60 13.195 8.496 8.630 1.00 15.00 B C
+ATOM 2479 CD LYS B 60 12.163 7.391 8.820 1.00 15.00 B C
+ATOM 2480 CE LYS B 60 10.757 7.887 8.509 1.00 15.00 B C
+ATOM 2481 NZ LYS B 60 9.725 6.826 8.696 1.00 15.00 B N
+ATOM 2482 HZ1 LYS B 60 9.658 6.563 9.700 1.00 15.00 B H
+ATOM 2483 HZ2 LYS B 60 9.976 5.980 8.145 1.00 15.00 B H
+ATOM 2484 HZ3 LYS B 60 8.796 7.169 8.376 1.00 15.00 B H
+ATOM 2485 C LYS B 60 17.088 8.375 8.710 1.00 15.00 B C
+ATOM 2486 O LYS B 60 17.411 7.327 8.153 1.00 15.00 B O
+ATOM 2487 N CYS B 61 17.899 9.032 9.527 1.00 15.00 B N
+ATOM 2488 HN CYS B 61 17.598 9.873 9.930 1.00 15.00 B H
+ATOM 2489 CA CYS B 61 19.230 8.529 9.839 1.00 15.00 B C
+ATOM 2490 C CYS B 61 19.203 7.739 11.146 1.00 15.00 B C
+ATOM 2491 O CYS B 61 18.489 8.102 12.082 1.00 15.00 B O
+ATOM 2492 CB CYS B 61 20.245 9.673 9.921 1.00 15.00 B C
+ATOM 2493 SG CYS B 61 20.329 10.749 8.443 1.00 15.00 B S
+ATOM 2494 N TYR B 62 19.975 6.663 11.206 1.00 15.00 B N
+ATOM 2495 HN TYR B 62 20.552 6.443 10.439 1.00 15.00 B H
+ATOM 2496 CA TYR B 62 20.020 5.816 12.390 1.00 15.00 B C
+ATOM 2497 CB TYR B 62 19.314 4.483 12.114 1.00 15.00 B C
+ATOM 2498 CG TYR B 62 17.853 4.633 11.750 1.00 15.00 B C
+ATOM 2499 CD1 TYR B 62 16.917 4.983 12.711 1.00 15.00 B C
+ATOM 2500 CD2 TYR B 62 17.414 4.436 10.448 1.00 15.00 B C
+ATOM 2501 CE1 TYR B 62 15.583 5.135 12.388 1.00 15.00 B C
+ATOM 2502 CE2 TYR B 62 16.079 4.584 10.116 1.00 15.00 B C
+ATOM 2503 CZ TYR B 62 15.169 4.935 11.091 1.00 15.00 B C
+ATOM 2504 OH TYR B 62 13.841 5.096 10.768 1.00 15.00 B O
+ATOM 2505 HH TYR B 62 13.496 5.861 11.231 1.00 15.00 B H
+ATOM 2506 C TYR B 62 21.461 5.564 12.814 1.00 15.00 B C
+ATOM 2507 O TYR B 62 22.359 5.535 11.980 1.00 15.00 B O
+ATOM 2508 N GLY B 63 21.673 5.399 14.114 1.00 15.00 B N
+ATOM 2509 HN GLY B 63 20.915 5.442 14.731 1.00 15.00 B H
+ATOM 2510 CA GLY B 63 23.007 5.144 14.629 1.00 15.00 B C
+ATOM 2511 C GLY B 63 23.957 6.310 14.428 1.00 15.00 B C
+ATOM 2512 O GLY B 63 25.096 6.119 14.007 1.00 15.00 B O
+ATOM 2513 N VAL B 64 23.488 7.518 14.725 1.00 15.00 B N
+ATOM 2514 HN VAL B 64 22.571 7.607 15.051 1.00 15.00 B H
+ATOM 2515 CA VAL B 64 24.306 8.717 14.581 1.00 15.00 B C
+ATOM 2516 CB VAL B 64 23.799 9.630 13.440 1.00 15.00 B C
+ATOM 2517 CG1 VAL B 64 24.786 10.759 13.174 1.00 15.00 B C
+ATOM 2518 CG2 VAL B 64 23.540 8.834 12.169 1.00 15.00 B C
+ATOM 2519 C VAL B 64 24.299 9.515 15.882 1.00 15.00 B C
+ATOM 2520 O VAL B 64 23.244 9.734 16.476 1.00 15.00 B O
+ATOM 2521 N SER B 65 25.476 9.933 16.325 1.00 15.00 B N
+ATOM 2522 HN SER B 65 26.282 9.721 15.812 1.00 15.00 B H
+ATOM 2523 CA SER B 65 25.604 10.710 17.549 1.00 15.00 B C
+ATOM 2524 CB SER B 65 26.529 9.976 18.532 1.00 15.00 B C
+ATOM 2525 OG SER B 65 27.742 9.583 17.908 1.00 15.00 B O
+ATOM 2526 HG SER B 65 28.372 10.310 17.948 1.00 15.00 B H
+ATOM 2527 C SER B 65 26.156 12.097 17.219 1.00 15.00 B C
+ATOM 2528 O SER B 65 26.630 12.314 16.105 1.00 15.00 B O
+ATOM 2529 N PRO B 66 26.093 13.064 18.158 1.00 15.00 B N
+ATOM 2530 CA PRO B 66 26.612 14.422 17.928 1.00 15.00 B C
+ATOM 2531 CB PRO B 66 26.509 15.076 19.306 1.00 15.00 B C
+ATOM 2532 CG PRO B 66 25.395 14.351 19.977 1.00 15.00 B C
+ATOM 2533 CD PRO B 66 25.482 12.930 19.497 1.00 15.00 B C
+ATOM 2534 C PRO B 66 28.070 14.410 17.466 1.00 15.00 B C
+ATOM 2535 O PRO B 66 28.452 15.131 16.547 1.00 15.00 B O
+ATOM 2536 N THR B 67 28.871 13.564 18.093 1.00 15.00 B N
+ATOM 2537 HN THR B 67 28.510 13.011 18.816 1.00 15.00 B H
+ATOM 2538 CA THR B 67 30.280 13.441 17.762 1.00 15.00 B C
+ATOM 2539 CB THR B 67 31.032 12.837 18.958 1.00 15.00 B C
+ATOM 2540 OG1 THR B 67 30.085 12.149 19.794 1.00 15.00 B O
+ATOM 2541 HG1 THR B 67 30.298 12.314 20.719 1.00 15.00 B H
+ATOM 2542 CG2 THR B 67 31.706 13.935 19.767 1.00 15.00 B C
+ATOM 2543 C THR B 67 30.484 12.551 16.532 1.00 15.00 B C
+ATOM 2544 O THR B 67 31.595 12.109 16.252 1.00 15.00 B O
+ATOM 2545 N LYS B 68 29.400 12.298 15.805 1.00 15.00 B N
+ATOM 2546 HN LYS B 68 28.544 12.694 16.075 1.00 15.00 B H
+ATOM 2547 CA LYS B 68 29.435 11.460 14.615 1.00 15.00 B C
+ATOM 2548 CB LYS B 68 28.740 10.126 14.902 1.00 15.00 B C
+ATOM 2549 CG LYS B 68 29.680 8.941 15.050 1.00 15.00 B C
+ATOM 2550 CD LYS B 68 30.664 9.139 16.191 1.00 15.00 B C
+ATOM 2551 CE LYS B 68 31.516 7.903 16.400 1.00 15.00 B C
+ATOM 2552 NZ LYS B 68 30.680 6.720 16.723 1.00 15.00 B N
+ATOM 2553 HZ1 LYS B 68 31.282 5.915 16.987 1.00 15.00 B H
+ATOM 2554 HZ2 LYS B 68 30.108 6.455 15.895 1.00 15.00 B H
+ATOM 2555 HZ3 LYS B 68 30.041 6.940 17.514 1.00 15.00 B H
+ATOM 2556 C LYS B 68 28.733 12.159 13.456 1.00 15.00 B C
+ATOM 2557 O LYS B 68 28.353 11.530 12.472 1.00 15.00 B O
+ATOM 2558 N LEU B 69 28.573 13.474 13.570 1.00 15.00 B N
+ATOM 2559 HN LEU B 69 28.902 13.932 14.372 1.00 15.00 B H
+ATOM 2560 CA LEU B 69 27.910 14.247 12.526 1.00 15.00 B C
+ATOM 2561 CB LEU B 69 27.521 15.637 13.034 1.00 15.00 B C
+ATOM 2562 CG LEU B 69 26.447 15.671 14.127 1.00 15.00 B C
+ATOM 2563 CD1 LEU B 69 26.170 17.101 14.564 1.00 15.00 B C
+ATOM 2564 CD2 LEU B 69 25.169 14.998 13.649 1.00 15.00 B C
+ATOM 2565 C LEU B 69 28.767 14.340 11.264 1.00 15.00 B C
+ATOM 2566 O LEU B 69 28.289 14.752 10.208 1.00 15.00 B O
+ATOM 2567 N ASN B 70 30.028 13.943 11.380 1.00 15.00 B N
+ATOM 2568 HN ASN B 70 30.345 13.618 12.247 1.00 15.00 B H
+ATOM 2569 CA ASN B 70 30.952 13.965 10.249 1.00 15.00 B C
+ATOM 2570 CB ASN B 70 32.399 13.835 10.741 1.00 15.00 B C
+ATOM 2571 CG ASN B 70 33.395 13.580 9.618 1.00 15.00 B C
+ATOM 2572 OD1 ASN B 70 33.869 14.511 8.970 1.00 15.00 B O
+ATOM 2573 ND2 ASN B 70 33.725 12.315 9.387 1.00 15.00 B N
+ATOM 2574 HD21 ASN B 70 33.312 11.615 9.944 1.00 15.00 B H
+ATOM 2575 HD22 ASN B 70 34.365 12.130 8.673 1.00 15.00 B H
+ATOM 2576 C ASN B 70 30.638 12.828 9.284 1.00 15.00 B C
+ATOM 2577 O ASN B 70 30.873 12.933 8.081 1.00 15.00 B O
+ATOM 2578 N ASP B 71 30.073 11.755 9.817 1.00 15.00 B N
+ATOM 2579 HN ASP B 71 29.872 11.746 10.778 1.00 15.00 B H
+ATOM 2580 CA ASP B 71 29.739 10.580 9.020 1.00 15.00 B C
+ATOM 2581 CB ASP B 71 29.322 9.414 9.927 1.00 15.00 B C
+ATOM 2582 CG ASP B 71 30.313 9.148 11.050 1.00 15.00 B C
+ATOM 2583 OD1 ASP B 71 31.485 9.569 10.925 1.00 15.00 B O
+ATOM 2584 OD2 ASP B 71 29.918 8.537 12.065 1.00 15.00 B O
+ATOM 2585 C ASP B 71 28.642 10.895 8.003 1.00 15.00 B C
+ATOM 2586 O ASP B 71 28.398 10.127 7.071 1.00 15.00 B O
+ATOM 2587 N LEU B 72 28.003 12.046 8.176 1.00 15.00 B N
+ATOM 2588 HN LEU B 72 28.258 12.620 8.928 1.00 15.00 B H
+ATOM 2589 CA LEU B 72 26.938 12.486 7.284 1.00 15.00 B C
+ATOM 2590 CB LEU B 72 26.093 13.579 7.950 1.00 15.00 B C
+ATOM 2591 CG LEU B 72 24.896 13.114 8.789 1.00 15.00 B C
+ATOM 2592 CD1 LEU B 72 25.352 12.316 10.000 1.00 15.00 B C
+ATOM 2593 CD2 LEU B 72 24.050 14.304 9.219 1.00 15.00 B C
+ATOM 2594 C LEU B 72 27.501 13.002 5.961 1.00 15.00 B C
+ATOM 2595 O LEU B 72 26.757 13.219 5.009 1.00 15.00 B O
+ATOM 2596 N CYS B 73 28.820 13.191 5.907 1.00 15.00 B N
+ATOM 2597 HN CYS B 73 29.362 13.005 6.704 1.00 15.00 B H
+ATOM 2598 CA CYS B 73 29.480 13.680 4.697 1.00 15.00 B C
+ATOM 2599 CB CYS B 73 30.921 14.103 4.997 1.00 15.00 B C
+ATOM 2600 SG CYS B 73 31.076 15.455 6.189 1.00 15.00 B S
+ATOM 2601 HG CYS B 73 32.011 15.119 7.072 1.00 15.00 B H
+ATOM 2602 C CYS B 73 29.465 12.634 3.585 1.00 15.00 B C
+ATOM 2603 O CYS B 73 29.651 12.965 2.413 1.00 15.00 B O
+ATOM 2604 N PHE B 74 29.242 11.374 3.969 1.00 15.00 B N
+ATOM 2605 HN PHE B 74 29.087 11.196 4.921 1.00 15.00 B H
+ATOM 2606 CA PHE B 74 29.194 10.254 3.024 1.00 15.00 B C
+ATOM 2607 CB PHE B 74 28.036 10.402 2.028 1.00 15.00 B C
+ATOM 2608 CG PHE B 74 26.689 10.627 2.659 1.00 15.00 B C
+ATOM 2609 CD1 PHE B 74 26.265 9.857 3.732 1.00 15.00 B C
+ATOM 2610 CD2 PHE B 74 25.843 11.609 2.172 1.00 15.00 B C
+ATOM 2611 CE1 PHE B 74 25.024 10.065 4.306 1.00 15.00 B C
+ATOM 2612 CE2 PHE B 74 24.601 11.822 2.740 1.00 15.00 B C
+ATOM 2613 CZ PHE B 74 24.191 11.049 3.809 1.00 15.00 B C
+ATOM 2614 C PHE B 74 30.522 10.065 2.283 1.00 15.00 B C
+ATOM 2615 O PHE B 74 30.546 9.629 1.134 1.00 15.00 B O
+ATOM 2616 N THR B 75 31.624 10.366 2.963 1.00 15.00 B N
+ATOM 2617 HN THR B 75 31.543 10.707 3.877 1.00 15.00 B H
+ATOM 2618 CA THR B 75 32.957 10.232 2.382 1.00 15.00 B C
+ATOM 2619 CB THR B 75 33.973 11.010 3.238 1.00 15.00 B C
+ATOM 2620 OG1 THR B 75 33.398 11.257 4.533 1.00 15.00 B O
+ATOM 2621 HG1 THR B 75 33.857 10.728 5.190 1.00 15.00 B H
+ATOM 2622 CG2 THR B 75 34.323 12.337 2.579 1.00 15.00 B C
+ATOM 2623 C THR B 75 33.388 8.762 2.295 1.00 15.00 B C
+ATOM 2624 O THR B 75 34.459 8.443 1.771 1.00 15.00 B O
+ATOM 2625 N ASN B 76 32.541 7.881 2.819 1.00 15.00 B N
+ATOM 2626 HN ASN B 76 31.706 8.210 3.206 1.00 15.00 B H
+ATOM 2627 CA ASN B 76 32.792 6.440 2.826 1.00 15.00 B C
+ATOM 2628 CB ASN B 76 33.989 6.104 3.732 1.00 15.00 B C
+ATOM 2629 CG ASN B 76 34.339 4.628 3.728 1.00 15.00 B C
+ATOM 2630 OD1 ASN B 76 34.240 3.958 2.703 1.00 15.00 B O
+ATOM 2631 ND2 ASN B 76 34.748 4.111 4.876 1.00 15.00 B N
+ATOM 2632 HD21 ASN B 76 34.801 4.699 5.656 1.00 15.00 B H
+ATOM 2633 HD22 ASN B 76 34.968 3.154 4.900 1.00 15.00 B H
+ATOM 2634 C ASN B 76 31.545 5.713 3.326 1.00 15.00 B C
+ATOM 2635 O ASN B 76 31.399 5.471 4.525 1.00 15.00 B O
+ATOM 2636 N VAL B 77 30.634 5.393 2.410 1.00 15.00 B N
+ATOM 2637 HN VAL B 77 30.808 5.598 1.463 1.00 15.00 B H
+ATOM 2638 CA VAL B 77 29.390 4.716 2.773 1.00 15.00 B C
+ATOM 2639 CB VAL B 77 28.232 5.719 3.011 1.00 15.00 B C
+ATOM 2640 CG1 VAL B 77 28.461 6.547 4.264 1.00 15.00 B C
+ATOM 2641 CG2 VAL B 77 28.039 6.620 1.800 1.00 15.00 B C
+ATOM 2642 C VAL B 77 28.946 3.720 1.702 1.00 15.00 B C
+ATOM 2643 O VAL B 77 29.444 3.727 0.572 1.00 15.00 B O
+ATOM 2644 N TYR B 78 28.012 2.857 2.080 1.00 15.00 B N
+ATOM 2645 HN TYR B 78 27.687 2.889 3.007 1.00 15.00 B H
+ATOM 2646 CA TYR B 78 27.456 1.863 1.170 1.00 15.00 B C
+ATOM 2647 CB TYR B 78 27.300 0.514 1.877 1.00 15.00 B C
+ATOM 2648 CG TYR B 78 28.593 -0.239 2.078 1.00 15.00 B C
+ATOM 2649 CD1 TYR B 78 29.474 -0.436 1.024 1.00 15.00 B C
+ATOM 2650 CD2 TYR B 78 28.926 -0.763 3.317 1.00 15.00 B C
+ATOM 2651 CE1 TYR B 78 30.653 -1.132 1.202 1.00 15.00 B C
+ATOM 2652 CE2 TYR B 78 30.103 -1.458 3.503 1.00 15.00 B C
+ATOM 2653 CZ TYR B 78 30.963 -1.640 2.442 1.00 15.00 B C
+ATOM 2654 OH TYR B 78 32.134 -2.335 2.623 1.00 15.00 B O
+ATOM 2655 HH TYR B 78 32.743 -1.802 3.177 1.00 15.00 B H
+ATOM 2656 C TYR B 78 26.091 2.333 0.697 1.00 15.00 B C
+ATOM 2657 O TYR B 78 25.258 2.720 1.516 1.00 15.00 B O
+ATOM 2658 N ALA B 79 25.864 2.304 -0.608 1.00 15.00 B N
+ATOM 2659 HN ALA B 79 26.567 1.976 -1.214 1.00 15.00 B H
+ATOM 2660 CA ALA B 79 24.594 2.746 -1.168 1.00 15.00 B C
+ATOM 2661 CB ALA B 79 24.828 3.815 -2.226 1.00 15.00 B C
+ATOM 2662 C ALA B 79 23.796 1.587 -1.754 1.00 15.00 B C
+ATOM 2663 O ALA B 79 24.170 1.026 -2.785 1.00 15.00 B O
+ATOM 2664 N ASP B 80 22.710 1.227 -1.083 1.00 15.00 B N
+ATOM 2665 HN ASP B 80 22.489 1.699 -0.248 1.00 15.00 B H
+ATOM 2666 CA ASP B 80 21.835 0.150 -1.542 1.00 15.00 B C
+ATOM 2667 CB ASP B 80 21.319 -0.679 -0.361 1.00 15.00 B C
+ATOM 2668 CG ASP B 80 22.404 -1.500 0.307 1.00 15.00 B C
+ATOM 2669 OD1 ASP B 80 23.380 -1.877 -0.370 1.00 15.00 B O
+ATOM 2670 OD2 ASP B 80 22.289 -1.771 1.519 1.00 15.00 B O
+ATOM 2671 C ASP B 80 20.663 0.752 -2.307 1.00 15.00 B C
+ATOM 2672 O ASP B 80 20.040 1.701 -1.838 1.00 15.00 B O
+ATOM 2673 N SER B 81 20.360 0.209 -3.478 1.00 15.00 B N
+ATOM 2674 HN SER B 81 20.873 -0.567 -3.798 1.00 15.00 B H
+ATOM 2675 CA SER B 81 19.274 0.740 -4.297 1.00 15.00 B C
+ATOM 2676 CB SER B 81 19.850 1.261 -5.612 1.00 15.00 B C
+ATOM 2677 OG SER B 81 21.265 1.317 -5.540 1.00 15.00 B O
+ATOM 2678 HG SER B 81 21.545 1.149 -4.633 1.00 15.00 B H
+ATOM 2679 C SER B 81 18.187 -0.298 -4.582 1.00 15.00 B C
+ATOM 2680 O SER B 81 18.473 -1.383 -5.095 1.00 15.00 B O
+ATOM 2681 N PHE B 82 16.941 0.046 -4.244 1.00 15.00 B N
+ATOM 2682 HN PHE B 82 16.786 0.917 -3.813 1.00 15.00 B H
+ATOM 2683 CA PHE B 82 15.794 -0.832 -4.475 1.00 15.00 B C
+ATOM 2684 CB PHE B 82 15.714 -1.935 -3.408 1.00 15.00 B C
+ATOM 2685 CG PHE B 82 15.686 -1.436 -1.990 1.00 15.00 B C
+ATOM 2686 CD1 PHE B 82 14.482 -1.223 -1.340 1.00 15.00 B C
+ATOM 2687 CD2 PHE B 82 16.865 -1.183 -1.304 1.00 15.00 B C
+ATOM 2688 CE1 PHE B 82 14.451 -0.768 -0.037 1.00 15.00 B C
+ATOM 2689 CE2 PHE B 82 16.841 -0.727 -0.002 1.00 15.00 B C
+ATOM 2690 CZ PHE B 82 15.632 -0.519 0.634 1.00 15.00 B C
+ATOM 2691 C PHE B 82 14.495 -0.019 -4.519 1.00 15.00 B C
+ATOM 2692 O PHE B 82 14.435 1.089 -3.987 1.00 15.00 B O
+ATOM 2693 N VAL B 83 13.469 -0.558 -5.172 1.00 15.00 B N
+ATOM 2694 HN VAL B 83 13.579 -1.438 -5.593 1.00 15.00 B H
+ATOM 2695 CA VAL B 83 12.177 0.129 -5.280 1.00 15.00 B C
+ATOM 2696 CB VAL B 83 11.767 0.351 -6.753 1.00 15.00 B C
+ATOM 2697 CG1 VAL B 83 10.510 1.206 -6.847 1.00 15.00 B C
+ATOM 2698 CG2 VAL B 83 12.898 0.989 -7.532 1.00 15.00 B C
+ATOM 2699 C VAL B 83 11.073 -0.656 -4.574 1.00 15.00 B C
+ATOM 2700 O VAL B 83 10.970 -1.873 -4.736 1.00 15.00 B O
+ATOM 2701 N ILE B 84 10.250 0.050 -3.800 1.00 15.00 B N
+ATOM 2702 HN ILE B 84 10.381 1.024 -3.731 1.00 15.00 B H
+ATOM 2703 CA ILE B 84 9.146 -0.564 -3.061 1.00 15.00 B C
+ATOM 2704 CB ILE B 84 9.530 -0.833 -1.588 1.00 15.00 B C
+ATOM 2705 CG1 ILE B 84 10.009 0.452 -0.908 1.00 15.00 B C
+ATOM 2706 CG2 ILE B 84 10.589 -1.921 -1.490 1.00 15.00 B C
+ATOM 2707 CD1 ILE B 84 10.409 0.265 0.537 1.00 15.00 B C
+ATOM 2708 C ILE B 84 7.918 0.349 -3.096 1.00 15.00 B C
+ATOM 2709 O ILE B 84 7.821 1.228 -3.951 1.00 15.00 B O
+ATOM 2710 N ARG B 85 6.982 0.138 -2.172 1.00 15.00 B N
+ATOM 2711 HN ARG B 85 7.109 -0.580 -1.518 1.00 15.00 B H
+ATOM 2712 CA ARG B 85 5.776 0.962 -2.100 1.00 15.00 B C
+ATOM 2713 CB ARG B 85 4.515 0.103 -2.028 1.00 15.00 B C
+ATOM 2714 CG ARG B 85 4.196 -0.657 -3.300 1.00 15.00 B C
+ATOM 2715 CD ARG B 85 2.769 -1.187 -3.292 1.00 15.00 B C
+ATOM 2716 NE ARG B 85 2.345 -1.662 -1.970 1.00 15.00 B N
+ATOM 2717 HE ARG B 85 1.755 -1.068 -1.451 1.00 15.00 B H
+ATOM 2718 CZ ARG B 85 2.721 -2.821 -1.424 1.00 15.00 B C
+ATOM 2719 NH1 ARG B 85 3.534 -3.643 -2.073 1.00 15.00 B N
+ATOM 2720 HH11 ARG B 85 3.832 -4.543 -1.630 1.00 15.00 B H
+ATOM 2721 HH12 ARG B 85 3.890 -3.392 -3.016 1.00 15.00 B H
+ATOM 2722 NH2 ARG B 85 2.268 -3.162 -0.228 1.00 15.00 B N
+ATOM 2723 HH21 ARG B 85 2.562 -4.062 0.206 1.00 15.00 B H
+ATOM 2724 HH22 ARG B 85 1.623 -2.524 0.292 1.00 15.00 B H
+ATOM 2725 C ARG B 85 5.822 1.874 -0.883 1.00 15.00 B C
+ATOM 2726 O ARG B 85 6.528 1.588 0.083 1.00 15.00 B O
+ATOM 2727 N GLY B 86 5.048 2.952 -0.929 1.00 15.00 B N
+ATOM 2728 HN GLY B 86 4.509 3.118 -1.733 1.00 15.00 B H
+ATOM 2729 CA GLY B 86 5.001 3.901 0.173 1.00 15.00 B C
+ATOM 2730 C GLY B 86 4.611 3.269 1.499 1.00 15.00 B C
+ATOM 2731 O GLY B 86 5.126 3.649 2.545 1.00 15.00 B O
+ATOM 2732 N ASN B 87 3.713 2.293 1.463 1.00 15.00 B N
+ATOM 2733 HN ASN B 87 3.330 2.021 0.600 1.00 15.00 B H
+ATOM 2734 CA ASN B 87 3.273 1.627 2.686 1.00 15.00 B C
+ATOM 2735 CB ASN B 87 1.855 1.047 2.538 1.00 15.00 B C
+ATOM 2736 CG ASN B 87 1.809 -0.378 2.008 1.00 15.00 B C
+ATOM 2737 OD1 ASN B 87 1.760 -0.605 0.800 1.00 15.00 B O
+ATOM 2738 ND2 ASN B 87 1.802 -1.350 2.911 1.00 15.00 B N
+ATOM 2739 HD21 ASN B 87 1.830 -1.100 3.858 1.00 15.00 B H
+ATOM 2740 HD22 ASN B 87 1.769 -2.279 2.594 1.00 15.00 B H
+ATOM 2741 C ASN B 87 4.265 0.559 3.139 1.00 15.00 B C
+ATOM 2742 O ASN B 87 4.104 -0.045 4.201 1.00 15.00 B O
+ATOM 2743 N GLU B 88 5.299 0.338 2.338 1.00 15.00 B N
+ATOM 2744 HN GLU B 88 5.389 0.861 1.512 1.00 15.00 B H
+ATOM 2745 CA GLU B 88 6.305 -0.661 2.661 1.00 15.00 B C
+ATOM 2746 CB GLU B 88 6.446 -1.687 1.530 1.00 15.00 B C
+ATOM 2747 CG GLU B 88 5.112 -2.206 1.009 1.00 15.00 B C
+ATOM 2748 CD GLU B 88 4.993 -3.722 0.999 1.00 15.00 B C
+ATOM 2749 OE1 GLU B 88 5.380 -4.344 -0.014 1.00 15.00 B O
+ATOM 2750 OE2 GLU B 88 4.462 -4.292 1.982 1.00 15.00 B O
+ATOM 2751 C GLU B 88 7.648 -0.014 2.999 1.00 15.00 B C
+ATOM 2752 O GLU B 88 8.578 -0.692 3.432 1.00 15.00 B O
+ATOM 2753 N VAL B 89 7.746 1.306 2.820 1.00 15.00 B N
+ATOM 2754 HN VAL B 89 6.977 1.802 2.466 1.00 15.00 B H
+ATOM 2755 CA VAL B 89 8.987 2.023 3.125 1.00 15.00 B C
+ATOM 2756 CB VAL B 89 9.041 3.452 2.528 1.00 15.00 B C
+ATOM 2757 CG1 VAL B 89 8.852 3.435 1.021 1.00 15.00 B C
+ATOM 2758 CG2 VAL B 89 8.038 4.381 3.196 1.00 15.00 B C
+ATOM 2759 C VAL B 89 9.222 2.099 4.629 1.00 15.00 B C
+ATOM 2760 O VAL B 89 10.350 2.273 5.084 1.00 15.00 B O
+ATOM 2761 N SER B 90 8.150 1.953 5.397 1.00 15.00 B N
+ATOM 2762 HN SER B 90 7.276 1.809 4.978 1.00 15.00 B H
+ATOM 2763 CA SER B 90 8.242 2.008 6.849 1.00 15.00 B C
+ATOM 2764 CB SER B 90 6.904 2.432 7.469 1.00 15.00 B C
+ATOM 2765 OG SER B 90 7.080 3.504 8.387 1.00 15.00 B O
+ATOM 2766 HG SER B 90 6.637 3.289 9.217 1.00 15.00 B H
+ATOM 2767 C SER B 90 8.716 0.674 7.429 1.00 15.00 B C
+ATOM 2768 O SER B 90 8.732 0.488 8.643 1.00 15.00 B O
+ATOM 2769 N GLN B 91 9.103 -0.251 6.553 1.00 15.00 B N
+ATOM 2770 HN GLN B 91 9.057 -0.053 5.594 1.00 15.00 B H
+ATOM 2771 CA GLN B 91 9.589 -1.556 6.987 1.00 15.00 B C
+ATOM 2772 CB GLN B 91 9.051 -2.670 6.075 1.00 15.00 B C
+ATOM 2773 CG GLN B 91 7.532 -2.715 5.959 1.00 15.00 B C
+ATOM 2774 CD GLN B 91 7.038 -3.804 5.019 1.00 15.00 B C
+ATOM 2775 OE1 GLN B 91 7.605 -4.897 4.953 1.00 15.00 B O
+ATOM 2776 NE2 GLN B 91 5.981 -3.508 4.277 1.00 15.00 B N
+ATOM 2777 HE21 GLN B 91 5.581 -2.619 4.376 1.00 15.00 B H
+ATOM 2778 HE22 GLN B 91 5.651 -4.183 3.637 1.00 15.00 B H
+ATOM 2779 C GLN B 91 11.119 -1.583 7.006 1.00 15.00 B C
+ATOM 2780 O GLN B 91 11.729 -2.500 7.552 1.00 15.00 B O
+ATOM 2781 N ILE B 92 11.737 -0.563 6.422 1.00 15.00 B N
+ATOM 2782 HN ILE B 92 11.206 0.163 6.035 1.00 15.00 B H
+ATOM 2783 CA ILE B 92 13.193 -0.487 6.364 1.00 15.00 B C
+ATOM 2784 CB ILE B 92 13.702 0.050 4.998 1.00 15.00 B C
+ATOM 2785 CG1 ILE B 92 13.457 -0.982 3.891 1.00 15.00 B C
+ATOM 2786 CG2 ILE B 92 15.183 0.410 5.050 1.00 15.00 B C
+ATOM 2787 CD1 ILE B 92 12.037 -1.021 3.375 1.00 15.00 B C
+ATOM 2788 C ILE B 92 13.742 0.342 7.525 1.00 15.00 B C
+ATOM 2789 O ILE B 92 13.843 1.567 7.441 1.00 15.00 B O
+ATOM 2790 N ALA B 93 14.063 -0.350 8.619 1.00 15.00 B N
+ATOM 2791 HN ALA B 93 13.920 -1.320 8.620 1.00 15.00 B H
+ATOM 2792 CA ALA B 93 14.602 0.276 9.823 1.00 15.00 B C
+ATOM 2793 CB ALA B 93 13.610 1.296 10.374 1.00 15.00 B C
+ATOM 2794 C ALA B 93 14.883 -0.796 10.876 1.00 15.00 B C
+ATOM 2795 O ALA B 93 14.430 -1.936 10.737 1.00 15.00 B O
+ATOM 2796 N PRO B 94 15.667 -0.468 11.918 1.00 15.00 B N
+ATOM 2797 CA PRO B 94 15.971 -1.410 13.003 1.00 15.00 B C
+ATOM 2798 CB PRO B 94 16.911 -0.613 13.916 1.00 15.00 B C
+ATOM 2799 CG PRO B 94 17.458 0.469 13.053 1.00 15.00 B C
+ATOM 2800 CD PRO B 94 16.351 0.823 12.107 1.00 15.00 B C
+ATOM 2801 C PRO B 94 14.706 -1.791 13.774 1.00 15.00 B C
+ATOM 2802 O PRO B 94 13.819 -0.958 13.976 1.00 15.00 B O
+ATOM 2803 N GLY B 95 14.623 -3.054 14.183 1.00 15.00 B N
+ATOM 2804 HN GLY B 95 15.374 -3.671 14.001 1.00 15.00 B H
+ATOM 2805 CA GLY B 95 13.471 -3.535 14.928 1.00 15.00 B C
+ATOM 2806 C GLY B 95 12.237 -3.749 14.068 1.00 15.00 B C
+ATOM 2807 O GLY B 95 11.236 -4.286 14.537 1.00 15.00 B O
+ATOM 2808 N GLN B 96 12.306 -3.340 12.807 1.00 15.00 B N
+ATOM 2809 HN GLN B 96 13.132 -2.924 12.483 1.00 15.00 B H
+ATOM 2810 CA GLN B 96 11.176 -3.479 11.900 1.00 15.00 B C
+ATOM 2811 CB GLN B 96 11.278 -2.502 10.731 1.00 15.00 B C
+ATOM 2812 CG GLN B 96 11.045 -1.054 11.124 1.00 15.00 B C
+ATOM 2813 CD GLN B 96 9.750 -0.860 11.889 1.00 15.00 B C
+ATOM 2814 OE1 GLN B 96 8.761 -1.552 11.651 1.00 15.00 B O
+ATOM 2815 NE2 GLN B 96 9.754 0.074 12.827 1.00 15.00 B N
+ATOM 2816 HE21 GLN B 96 10.580 0.579 12.972 1.00 15.00 B H
+ATOM 2817 HE22 GLN B 96 8.933 0.216 13.337 1.00 15.00 B H
+ATOM 2818 C GLN B 96 10.991 -4.904 11.395 1.00 15.00 B C
+ATOM 2819 O GLN B 96 11.955 -5.672 11.270 1.00 15.00 B O
+ATOM 2820 N THR B 97 9.737 -5.233 11.109 1.00 15.00 B N
+ATOM 2821 HN THR B 97 9.037 -4.555 11.227 1.00 15.00 B H
+ATOM 2822 CA THR B 97 9.346 -6.543 10.608 1.00 15.00 B C
+ATOM 2823 CB THR B 97 8.659 -7.359 11.727 1.00 15.00 B C
+ATOM 2824 OG1 THR B 97 9.267 -7.050 12.989 1.00 15.00 B O
+ATOM 2825 HG1 THR B 97 9.722 -6.207 12.924 1.00 15.00 B H
+ATOM 2826 CG2 THR B 97 8.781 -8.853 11.472 1.00 15.00 B C
+ATOM 2827 C THR B 97 8.352 -6.344 9.459 1.00 15.00 B C
+ATOM 2828 O THR B 97 7.640 -5.337 9.423 1.00 15.00 B O
+ATOM 2829 N GLY B 98 8.306 -7.281 8.524 1.00 15.00 B N
+ATOM 2830 HN GLY B 98 8.897 -8.078 8.599 1.00 15.00 B H
+ATOM 2831 CA GLY B 98 7.400 -7.163 7.401 1.00 15.00 B C
+ATOM 2832 C GLY B 98 7.906 -7.911 6.187 1.00 15.00 B C
+ATOM 2833 O GLY B 98 9.086 -8.238 6.108 1.00 15.00 B O
+ATOM 2834 N ASN B 99 7.023 -8.145 5.221 1.00 15.00 B N
+ATOM 2835 HN ASN B 99 6.108 -7.815 5.326 1.00 15.00 B H
+ATOM 2836 CA ASN B 99 7.376 -8.881 4.003 1.00 15.00 B C
+ATOM 2837 CB ASN B 99 6.189 -8.928 3.035 1.00 15.00 B C
+ATOM 2838 CG ASN B 99 6.150 -10.189 2.182 1.00 15.00 B C
+ATOM 2839 OD1 ASN B 99 5.080 -10.732 1.913 1.00 15.00 B O
+ATOM 2840 ND2 ASN B 99 7.308 -10.659 1.745 1.00 15.00 B N
+ATOM 2841 HD21 ASN B 99 8.129 -10.178 1.987 1.00 15.00 B H
+ATOM 2842 HD22 ASN B 99 7.301 -11.471 1.193 1.00 15.00 B H
+ATOM 2843 C ASN B 99 8.612 -8.302 3.308 1.00 15.00 B C
+ATOM 2844 O ASN B 99 9.364 -9.026 2.658 1.00 15.00 B O
+ATOM 2845 N ILE B 100 8.824 -7.004 3.445 1.00 15.00 B N
+ATOM 2846 HN ILE B 100 8.195 -6.464 3.974 1.00 15.00 B H
+ATOM 2847 CA ILE B 100 9.974 -6.359 2.828 1.00 15.00 B C
+ATOM 2848 CB ILE B 100 9.616 -4.931 2.350 1.00 15.00 B C
+ATOM 2849 CG1 ILE B 100 8.487 -4.974 1.312 1.00 15.00 B C
+ATOM 2850 CG2 ILE B 100 10.832 -4.205 1.792 1.00 15.00 B C
+ATOM 2851 CD1 ILE B 100 8.814 -5.776 0.069 1.00 15.00 B C
+ATOM 2852 C ILE B 100 11.147 -6.296 3.808 1.00 15.00 B C
+ATOM 2853 O ILE B 100 12.310 -6.357 3.407 1.00 15.00 B O
+ATOM 2854 N ALA B 101 10.828 -6.236 5.093 1.00 15.00 B N
+ATOM 2855 HN ALA B 101 9.884 -6.279 5.350 1.00 15.00 B H
+ATOM 2856 CA ALA B 101 11.838 -6.125 6.140 1.00 15.00 B C
+ATOM 2857 CB ALA B 101 11.219 -5.563 7.407 1.00 15.00 B C
+ATOM 2858 C ALA B 101 12.560 -7.434 6.449 1.00 15.00 B C
+ATOM 2859 O ALA B 101 13.755 -7.428 6.718 1.00 15.00 B O
+ATOM 2860 N ASP B 102 11.851 -8.551 6.432 1.00 15.00 B N
+ATOM 2861 HN ASP B 102 10.888 -8.515 6.226 1.00 15.00 B H
+ATOM 2862 CA ASP B 102 12.475 -9.835 6.755 1.00 15.00 B C
+ATOM 2863 CB ASP B 102 11.764 -10.524 7.923 1.00 15.00 B C
+ATOM 2864 CG ASP B 102 10.268 -10.300 7.910 1.00 15.00 B C
+ATOM 2865 OD1 ASP B 102 9.562 -10.978 7.140 1.00 15.00 B O
+ATOM 2866 OD2 ASP B 102 9.798 -9.424 8.658 1.00 15.00 B O
+ATOM 2867 C ASP B 102 12.588 -10.783 5.571 1.00 15.00 B C
+ATOM 2868 O ASP B 102 13.458 -11.655 5.554 1.00 15.00 B O
+ATOM 2869 N TYR B 103 11.728 -10.625 4.581 1.00 15.00 B N
+ATOM 2870 HN TYR B 103 11.048 -9.923 4.637 1.00 15.00 B H
+ATOM 2871 CA TYR B 103 11.764 -11.509 3.424 1.00 15.00 B C
+ATOM 2872 CB TYR B 103 10.357 -11.965 3.026 1.00 15.00 B C
+ATOM 2873 CG TYR B 103 9.707 -12.899 4.020 1.00 15.00 B C
+ATOM 2874 CD1 TYR B 103 10.234 -14.161 4.264 1.00 15.00 B C
+ATOM 2875 CD2 TYR B 103 8.565 -12.521 4.714 1.00 15.00 B C
+ATOM 2876 CE1 TYR B 103 9.644 -15.019 5.171 1.00 15.00 B C
+ATOM 2877 CE2 TYR B 103 7.968 -13.372 5.624 1.00 15.00 B C
+ATOM 2878 CZ TYR B 103 8.512 -14.620 5.849 1.00 15.00 B C
+ATOM 2879 OH TYR B 103 7.922 -15.472 6.755 1.00 15.00 B O
+ATOM 2880 HH TYR B 103 7.030 -15.167 6.945 1.00 15.00 B H
+ATOM 2881 C TYR B 103 12.484 -10.904 2.225 1.00 15.00 B C
+ATOM 2882 O TYR B 103 12.698 -11.586 1.228 1.00 15.00 B O
+ATOM 2883 N ASN B 104 12.881 -9.642 2.312 1.00 15.00 B N
+ATOM 2884 HN ASN B 104 12.739 -9.143 3.142 1.00 15.00 B H
+ATOM 2885 CA ASN B 104 13.553 -9.003 1.183 1.00 15.00 B C
+ATOM 2886 CB ASN B 104 12.608 -8.058 0.433 1.00 15.00 B C
+ATOM 2887 CG ASN B 104 11.612 -8.796 -0.453 1.00 15.00 B C
+ATOM 2888 OD1 ASN B 104 11.867 -9.044 -1.633 1.00 15.00 B O
+ATOM 2889 ND2 ASN B 104 10.464 -9.148 0.107 1.00 15.00 B N
+ATOM 2890 HD21 ASN B 104 10.316 -8.916 1.051 1.00 15.00 B H
+ATOM 2891 HD22 ASN B 104 9.811 -9.639 -0.437 1.00 15.00 B H
+ATOM 2892 C ASN B 104 14.852 -8.300 1.574 1.00 15.00 B C
+ATOM 2893 O ASN B 104 15.914 -8.609 1.031 1.00 15.00 B O
+ATOM 2894 N TYR B 105 14.777 -7.362 2.507 1.00 15.00 B N
+ATOM 2895 HN TYR B 105 13.906 -7.145 2.912 1.00 15.00 B H
+ATOM 2896 CA TYR B 105 15.961 -6.627 2.939 1.00 15.00 B C
+ATOM 2897 CB TYR B 105 16.084 -5.326 2.132 1.00 15.00 B C
+ATOM 2898 CG TYR B 105 17.281 -4.464 2.473 1.00 15.00 B C
+ATOM 2899 CD1 TYR B 105 18.557 -5.004 2.578 1.00 15.00 B C
+ATOM 2900 CD2 TYR B 105 17.130 -3.102 2.682 1.00 15.00 B C
+ATOM 2901 CE1 TYR B 105 19.646 -4.207 2.884 1.00 15.00 B C
+ATOM 2902 CE2 TYR B 105 18.210 -2.300 2.987 1.00 15.00 B C
+ATOM 2903 CZ TYR B 105 19.466 -2.856 3.088 1.00 15.00 B C
+ATOM 2904 OH TYR B 105 20.541 -2.058 3.401 1.00 15.00 B O
+ATOM 2905 HH TYR B 105 21.150 -2.017 2.639 1.00 15.00 B H
+ATOM 2906 C TYR B 105 15.908 -6.337 4.440 1.00 15.00 B C
+ATOM 2907 O TYR B 105 15.222 -5.414 4.883 1.00 15.00 B O
+ATOM 2908 N LYS B 106 16.636 -7.131 5.220 1.00 15.00 B N
+ATOM 2909 HN LYS B 106 17.167 -7.846 4.813 1.00 15.00 B H
+ATOM 2910 CA LYS B 106 16.658 -6.960 6.670 1.00 15.00 B C
+ATOM 2911 CB LYS B 106 16.686 -8.310 7.401 1.00 15.00 B C
+ATOM 2912 CG LYS B 106 16.762 -8.210 8.925 1.00 15.00 B C
+ATOM 2913 CD LYS B 106 15.648 -7.341 9.506 1.00 15.00 B C
+ATOM 2914 CE LYS B 106 15.743 -7.262 11.026 1.00 15.00 B C
+ATOM 2915 NZ LYS B 106 14.991 -6.104 11.589 1.00 15.00 B N
+ATOM 2916 HZ1 LYS B 106 15.131 -6.054 12.622 1.00 15.00 B H
+ATOM 2917 HZ2 LYS B 106 13.973 -6.202 11.392 1.00 15.00 B H
+ATOM 2918 HZ3 LYS B 106 15.332 -5.218 11.166 1.00 15.00 B H
+ATOM 2919 C LYS B 106 17.807 -6.075 7.131 1.00 15.00 B C
+ATOM 2920 O LYS B 106 18.978 -6.343 6.851 1.00 15.00 B O
+ATOM 2921 N LEU B 107 17.447 -5.018 7.840 1.00 15.00 B N
+ATOM 2922 HN LEU B 107 16.495 -4.866 8.007 1.00 15.00 B H
+ATOM 2923 CA LEU B 107 18.410 -4.076 8.380 1.00 15.00 B C
+ATOM 2924 CB LEU B 107 17.792 -2.669 8.445 1.00 15.00 B C
+ATOM 2925 CG LEU B 107 17.689 -1.877 7.140 1.00 15.00 B C
+ATOM 2926 CD1 LEU B 107 19.059 -1.685 6.510 1.00 15.00 B C
+ATOM 2927 CD2 LEU B 107 16.719 -2.533 6.170 1.00 15.00 B C
+ATOM 2928 C LEU B 107 18.766 -4.495 9.794 1.00 15.00 B C
+ATOM 2929 O LEU B 107 17.907 -4.994 10.525 1.00 15.00 B O
+ATOM 2930 N PRO B 108 20.032 -4.333 10.199 1.00 15.00 B N
+ATOM 2931 CA PRO B 108 20.448 -4.665 11.559 1.00 15.00 B C
+ATOM 2932 CB PRO B 108 21.969 -4.497 11.533 1.00 15.00 B C
+ATOM 2933 CG PRO B 108 22.256 -3.618 10.363 1.00 15.00 B C
+ATOM 2934 CD PRO B 108 21.144 -3.831 9.374 1.00 15.00 B C
+ATOM 2935 C PRO B 108 19.807 -3.687 12.542 1.00 15.00 B C
+ATOM 2936 O PRO B 108 19.547 -2.533 12.195 1.00 15.00 B O
+ATOM 2937 N ASP B 109 19.529 -4.144 13.748 1.00 15.00 B N
+ATOM 2938 HN ASP B 109 19.741 -5.074 13.971 1.00 15.00 B H
+ATOM 2939 CA ASP B 109 18.890 -3.294 14.753 1.00 15.00 B C
+ATOM 2940 CB ASP B 109 18.196 -4.132 15.831 1.00 15.00 B C
+ATOM 2941 CG ASP B 109 16.948 -4.837 15.308 1.00 15.00 B C
+ATOM 2942 OD1 ASP B 109 16.679 -4.774 14.079 1.00 15.00 B O
+ATOM 2943 OD2 ASP B 109 16.229 -5.452 16.116 1.00 15.00 B O
+ATOM 2944 C ASP B 109 19.857 -2.259 15.341 1.00 15.00 B C
+ATOM 2945 O ASP B 109 19.442 -1.292 15.983 1.00 15.00 B O
+ATOM 2946 N ASP B 110 21.142 -2.466 15.093 1.00 15.00 B N
+ATOM 2947 HN ASP B 110 21.400 -3.263 14.585 1.00 15.00 B H
+ATOM 2948 CA ASP B 110 22.204 -1.571 15.552 1.00 15.00 B C
+ATOM 2949 CB ASP B 110 23.302 -2.397 16.234 1.00 15.00 B C
+ATOM 2950 CG ASP B 110 23.574 -3.714 15.521 1.00 15.00 B C
+ATOM 2951 OD1 ASP B 110 23.858 -4.716 16.208 1.00 15.00 B O
+ATOM 2952 OD2 ASP B 110 23.474 -3.756 14.272 1.00 15.00 B O
+ATOM 2953 C ASP B 110 22.792 -0.836 14.343 1.00 15.00 B C
+ATOM 2954 O ASP B 110 23.932 -0.365 14.365 1.00 15.00 B O
+ATOM 2955 N PHE B 111 21.974 -0.743 13.301 1.00 15.00 B N
+ATOM 2956 HN PHE B 111 21.075 -1.117 13.389 1.00 15.00 B H
+ATOM 2957 CA PHE B 111 22.340 -0.119 12.032 1.00 15.00 B C
+ATOM 2958 CB PHE B 111 21.179 -0.282 11.042 1.00 15.00 B C
+ATOM 2959 CG PHE B 111 21.281 0.542 9.792 1.00 15.00 B C
+ATOM 2960 CD1 PHE B 111 22.157 0.189 8.780 1.00 15.00 B C
+ATOM 2961 CD2 PHE B 111 20.490 1.667 9.627 1.00 15.00 B C
+ATOM 2962 CE1 PHE B 111 22.246 0.945 7.628 1.00 15.00 B C
+ATOM 2963 CE2 PHE B 111 20.574 2.428 8.479 1.00 15.00 B C
+ATOM 2964 CZ PHE B 111 21.453 2.066 7.477 1.00 15.00 B C
+ATOM 2965 C PHE B 111 22.731 1.353 12.146 1.00 15.00 B C
+ATOM 2966 O PHE B 111 22.034 2.160 12.769 1.00 15.00 B O
+ATOM 2967 N THR B 112 23.845 1.687 11.509 1.00 15.00 B N
+ATOM 2968 HN THR B 112 24.350 0.991 11.043 1.00 15.00 B H
+ATOM 2969 CA THR B 112 24.344 3.045 11.477 1.00 15.00 B C
+ATOM 2970 CB THR B 112 25.769 3.151 12.070 1.00 15.00 B C
+ATOM 2971 OG1 THR B 112 26.211 4.512 12.040 1.00 15.00 B O
+ATOM 2972 HG1 THR B 112 25.738 5.020 12.713 1.00 15.00 B H
+ATOM 2973 CG2 THR B 112 26.759 2.275 11.310 1.00 15.00 B C
+ATOM 2974 C THR B 112 24.322 3.555 10.035 1.00 15.00 B C
+ATOM 2975 O THR B 112 24.773 2.872 9.109 1.00 15.00 B O
+ATOM 2976 N GLY B 113 23.761 4.735 9.842 1.00 15.00 B N
+ATOM 2977 HN GLY B 113 23.391 5.226 10.612 1.00 15.00 B H
+ATOM 2978 CA GLY B 113 23.673 5.307 8.521 1.00 15.00 B C
+ATOM 2979 C GLY B 113 22.423 6.140 8.364 1.00 15.00 B C
+ATOM 2980 O GLY B 113 21.943 6.734 9.328 1.00 15.00 B O
+ATOM 2981 N CYS B 114 21.885 6.179 7.160 1.00 15.00 B N
+ATOM 2982 HN CYS B 114 22.303 5.673 6.427 1.00 15.00 B H
+ATOM 2983 CA CYS B 114 20.686 6.952 6.893 1.00 15.00 B C
+ATOM 2984 C CYS B 114 19.906 6.354 5.727 1.00 15.00 B C
+ATOM 2985 O CYS B 114 20.494 5.810 4.791 1.00 15.00 B O
+ATOM 2986 CB CYS B 114 21.047 8.416 6.613 1.00 15.00 B C
+ATOM 2987 SG CYS B 114 19.685 9.593 6.898 1.00 15.00 B S
+ATOM 2988 N VAL B 115 18.586 6.436 5.803 1.00 15.00 B N
+ATOM 2989 HN VAL B 115 18.177 6.867 6.589 1.00 15.00 B H
+ATOM 2990 CA VAL B 115 17.718 5.909 4.758 1.00 15.00 B C
+ATOM 2991 CB VAL B 115 16.569 5.068 5.359 1.00 15.00 B C
+ATOM 2992 CG1 VAL B 115 15.712 4.455 4.262 1.00 15.00 B C
+ATOM 2993 CG2 VAL B 115 17.113 3.987 6.283 1.00 15.00 B C
+ATOM 2994 C VAL B 115 17.119 7.054 3.947 1.00 15.00 B C
+ATOM 2995 O VAL B 115 16.509 7.964 4.510 1.00 15.00 B O
+ATOM 2996 N ILE B 116 17.312 7.011 2.634 1.00 15.00 B N
+ATOM 2997 HN ILE B 116 17.823 6.264 2.247 1.00 15.00 B H
+ATOM 2998 CA ILE B 116 16.786 8.040 1.743 1.00 15.00 B C
+ATOM 2999 CB ILE B 116 17.919 8.724 0.937 1.00 15.00 B C
+ATOM 3000 CG1 ILE B 116 18.825 9.548 1.859 1.00 15.00 B C
+ATOM 3001 CG2 ILE B 116 17.354 9.601 -0.170 1.00 15.00 B C
+ATOM 3002 CD1 ILE B 116 20.004 8.782 2.420 1.00 15.00 B C
+ATOM 3003 C ILE B 116 15.773 7.422 0.779 1.00 15.00 B C
+ATOM 3004 O ILE B 116 16.080 6.450 0.093 1.00 15.00 B O
+ATOM 3005 N ALA B 117 14.567 7.973 0.742 1.00 15.00 B N
+ATOM 3006 HN ALA B 117 14.369 8.739 1.326 1.00 15.00 B H
+ATOM 3007 CA ALA B 117 13.526 7.457 -0.141 1.00 15.00 B C
+ATOM 3008 CB ALA B 117 12.624 6.493 0.615 1.00 15.00 B C
+ATOM 3009 C ALA B 117 12.698 8.577 -0.764 1.00 15.00 B C
+ATOM 3010 O ALA B 117 12.447 9.606 -0.132 1.00 15.00 B O
+ATOM 3011 N TRP B 118 12.281 8.362 -2.004 1.00 15.00 B N
+ATOM 3012 HN TRP B 118 12.528 7.518 -2.449 1.00 15.00 B H
+ATOM 3013 CA TRP B 118 11.466 9.326 -2.734 1.00 15.00 B C
+ATOM 3014 CB TRP B 118 12.343 10.341 -3.483 1.00 15.00 B C
+ATOM 3015 CG TRP B 118 13.103 9.778 -4.649 1.00 15.00 B C
+ATOM 3016 CD1 TRP B 118 12.717 9.791 -5.958 1.00 15.00 B C
+ATOM 3017 CD2 TRP B 118 14.382 9.130 -4.616 1.00 15.00 B C
+ATOM 3018 NE1 TRP B 118 13.669 9.189 -6.740 1.00 15.00 B N
+ATOM 3019 HE1 TRP B 118 13.617 9.077 -7.712 1.00 15.00 B H
+ATOM 3020 CE2 TRP B 118 14.703 8.775 -5.942 1.00 15.00 B C
+ATOM 3021 CE3 TRP B 118 15.287 8.814 -3.597 1.00 15.00 B C
+ATOM 3022 CZ2 TRP B 118 15.887 8.122 -6.274 1.00 15.00 B C
+ATOM 3023 CZ3 TRP B 118 16.461 8.167 -3.929 1.00 15.00 B C
+ATOM 3024 CH2 TRP B 118 16.751 7.828 -5.256 1.00 15.00 B C
+ATOM 3025 C TRP B 118 10.534 8.589 -3.693 1.00 15.00 B C
+ATOM 3026 O TRP B 118 10.735 7.406 -3.962 1.00 15.00 B O
+ATOM 3027 N ASN B 119 9.522 9.278 -4.206 1.00 15.00 B N
+ATOM 3028 HN ASN B 119 9.423 10.225 -3.985 1.00 15.00 B H
+ATOM 3029 CA ASN B 119 8.569 8.651 -5.121 1.00 15.00 B C
+ATOM 3030 CB ASN B 119 7.131 9.129 -4.863 1.00 15.00 B C
+ATOM 3031 CG ASN B 119 6.837 10.515 -5.415 1.00 15.00 B C
+ATOM 3032 OD1 ASN B 119 6.523 10.675 -6.596 1.00 15.00 B O
+ATOM 3033 ND2 ASN B 119 6.910 11.523 -4.556 1.00 15.00 B N
+ATOM 3034 HD21 ASN B 119 7.144 11.325 -3.627 1.00 15.00 B H
+ATOM 3035 HD22 ASN B 119 6.725 12.425 -4.889 1.00 15.00 B H
+ATOM 3036 C ASN B 119 8.957 8.877 -6.577 1.00 15.00 B C
+ATOM 3037 O ASN B 119 9.523 9.913 -6.928 1.00 15.00 B O
+ATOM 3038 N SER B 120 8.657 7.900 -7.418 1.00 15.00 B N
+ATOM 3039 HN SER B 120 8.230 7.082 -7.074 1.00 15.00 B H
+ATOM 3040 CA SER B 120 8.967 7.992 -8.834 1.00 15.00 B C
+ATOM 3041 CB SER B 120 10.039 6.968 -9.204 1.00 15.00 B C
+ATOM 3042 OG SER B 120 10.099 5.928 -8.242 1.00 15.00 B O
+ATOM 3043 HG SER B 120 10.205 5.074 -8.699 1.00 15.00 B H
+ATOM 3044 C SER B 120 7.713 7.807 -9.687 1.00 15.00 B C
+ATOM 3045 O SER B 120 7.694 7.015 -10.633 1.00 15.00 B O
+ATOM 3046 N ASN B 121 6.671 8.568 -9.358 1.00 15.00 B N
+ATOM 3047 HN ASN B 121 6.756 9.188 -8.599 1.00 15.00 B H
+ATOM 3048 CA ASN B 121 5.397 8.502 -10.079 1.00 15.00 B C
+ATOM 3049 CB ASN B 121 4.323 9.319 -9.355 1.00 15.00 B C
+ATOM 3050 CG ASN B 121 3.824 8.641 -8.096 1.00 15.00 B C
+ATOM 3051 OD1 ASN B 121 3.803 7.414 -8.009 1.00 15.00 B O
+ATOM 3052 ND2 ASN B 121 3.410 9.435 -7.120 1.00 15.00 B N
+ATOM 3053 HD21 ASN B 121 3.444 10.403 -7.260 1.00 15.00 B H
+ATOM 3054 HD22 ASN B 121 3.079 9.020 -6.291 1.00 15.00 B H
+ATOM 3055 C ASN B 121 5.539 8.994 -11.514 1.00 15.00 B C
+ATOM 3056 O ASN B 121 4.664 8.772 -12.350 1.00 15.00 B O
+ATOM 3057 N LYS B 122 6.653 9.652 -11.792 1.00 15.00 B N
+ATOM 3058 HN LYS B 122 7.323 9.768 -11.089 1.00 15.00 B H
+ATOM 3059 CA LYS B 122 6.920 10.184 -13.116 1.00 15.00 B C
+ATOM 3060 CB LYS B 122 7.412 11.631 -13.009 1.00 15.00 B C
+ATOM 3061 CG LYS B 122 6.341 12.641 -12.623 1.00 15.00 B C
+ATOM 3062 CD LYS B 122 6.945 13.988 -12.238 1.00 15.00 B C
+ATOM 3063 CE LYS B 122 7.604 14.681 -13.423 1.00 15.00 B C
+ATOM 3064 NZ LYS B 122 9.006 14.222 -13.636 1.00 15.00 B N
+ATOM 3065 HZ1 LYS B 122 9.438 14.745 -14.423 1.00 15.00 B H
+ATOM 3066 HZ2 LYS B 122 9.019 13.206 -13.862 1.00 15.00 B H
+ATOM 3067 HZ3 LYS B 122 9.568 14.382 -12.776 1.00 15.00 B H
+ATOM 3068 C LYS B 122 7.964 9.336 -13.832 1.00 15.00 B C
+ATOM 3069 O LYS B 122 8.856 9.871 -14.485 1.00 15.00 B O
+ATOM 3070 N LEU B 123 7.849 8.016 -13.695 1.00 15.00 B N
+ATOM 3071 HN LEU B 123 7.111 7.656 -13.159 1.00 15.00 B H
+ATOM 3072 CA LEU B 123 8.781 7.086 -14.329 1.00 15.00 B C
+ATOM 3073 CB LEU B 123 10.211 7.295 -13.802 1.00 15.00 B C
+ATOM 3074 CG LEU B 123 11.360 7.057 -14.793 1.00 15.00 B C
+ATOM 3075 CD1 LEU B 123 11.382 5.621 -15.302 1.00 15.00 B C
+ATOM 3076 CD2 LEU B 123 11.300 8.047 -15.949 1.00 15.00 B C
+ATOM 3077 C LEU B 123 8.354 5.641 -14.086 1.00 15.00 B C
+ATOM 3078 O LEU B 123 8.011 4.917 -15.028 1.00 15.00 B O
+ATOM 3079 N ASP B 124 8.356 5.243 -12.820 1.00 15.00 B N
+ATOM 3080 HN ASP B 124 8.596 5.886 -12.118 1.00 15.00 B H
+ATOM 3081 CA ASP B 124 8.007 3.880 -12.434 1.00 15.00 B C
+ATOM 3082 CB ASP B 124 8.497 3.568 -11.014 1.00 15.00 B C
+ATOM 3083 CG ASP B 124 10.011 3.645 -10.876 1.00 15.00 B C
+ATOM 3084 OD1 ASP B 124 10.718 3.532 -11.898 1.00 15.00 B O
+ATOM 3085 OD2 ASP B 124 10.503 3.834 -9.742 1.00 15.00 B O
+ATOM 3086 C ASP B 124 6.510 3.638 -12.560 1.00 15.00 B C
+ATOM 3087 O ASP B 124 6.065 2.509 -12.738 1.00 15.00 B O
+ATOM 3088 N SER B 125 5.737 4.704 -12.478 1.00 15.00 B N
+ATOM 3089 HN SER B 125 6.147 5.579 -12.326 1.00 15.00 B H
+ATOM 3090 CA SER B 125 4.293 4.608 -12.606 1.00 15.00 B C
+ATOM 3091 CB SER B 125 3.603 5.579 -11.646 1.00 15.00 B C
+ATOM 3092 OG SER B 125 3.603 5.068 -10.325 1.00 15.00 B O
+ATOM 3093 HG SER B 125 3.375 5.770 -9.706 1.00 15.00 B H
+ATOM 3094 C SER B 125 3.879 4.890 -14.045 1.00 15.00 B C
+ATOM 3095 O SER B 125 4.282 5.898 -14.625 1.00 15.00 B O
+ATOM 3096 N LYS B 126 3.105 3.983 -14.629 1.00 15.00 B N
+ATOM 3097 HN LYS B 126 2.827 3.191 -14.123 1.00 15.00 B H
+ATOM 3098 CA LYS B 126 2.648 4.139 -16.004 1.00 15.00 B C
+ATOM 3099 CB LYS B 126 3.497 3.297 -16.965 1.00 15.00 B C
+ATOM 3100 CG LYS B 126 4.980 3.645 -16.954 1.00 15.00 B C
+ATOM 3101 CD LYS B 126 5.738 2.902 -18.042 1.00 15.00 B C
+ATOM 3102 CE LYS B 126 7.242 3.093 -17.898 1.00 15.00 B C
+ATOM 3103 NZ LYS B 126 7.626 4.534 -17.858 1.00 15.00 B N
+ATOM 3104 HZ1 LYS B 126 8.661 4.627 -17.835 1.00 15.00 B H
+ATOM 3105 HZ2 LYS B 126 7.234 4.984 -17.004 1.00 15.00 B H
+ATOM 3106 HZ3 LYS B 126 7.261 5.029 -18.698 1.00 15.00 B H
+ATOM 3107 C LYS B 126 1.175 3.771 -16.132 1.00 15.00 B C
+ATOM 3108 O LYS B 126 0.627 3.068 -15.281 1.00 15.00 B O
+ATOM 3109 N VAL B 127 0.544 4.262 -17.192 1.00 15.00 B N
+ATOM 3110 HN VAL B 127 1.043 4.812 -17.826 1.00 15.00 B H
+ATOM 3111 CA VAL B 127 -0.867 3.999 -17.447 1.00 15.00 B C
+ATOM 3112 CB VAL B 127 -1.406 4.816 -18.643 1.00 15.00 B C
+ATOM 3113 CG1 VAL B 127 -1.771 6.223 -18.194 1.00 15.00 B C
+ATOM 3114 CG2 VAL B 127 -0.384 4.868 -19.772 1.00 15.00 B C
+ATOM 3115 C VAL B 127 -1.126 2.511 -17.663 1.00 15.00 B C
+ATOM 3116 O VAL B 127 -0.671 1.922 -18.640 1.00 15.00 B O
+ATOM 3117 N GLY B 128 -1.852 1.911 -16.731 1.00 15.00 B N
+ATOM 3118 HN GLY B 128 -2.180 2.431 -15.973 1.00 15.00 B H
+ATOM 3119 CA GLY B 128 -2.153 0.499 -16.813 1.00 15.00 B C
+ATOM 3120 C GLY B 128 -1.634 -0.234 -15.594 1.00 15.00 B C
+ATOM 3121 O GLY B 128 -2.407 -0.611 -14.714 1.00 15.00 B O
+ATOM 3122 N GLY B 129 -0.322 -0.420 -15.536 1.00 15.00 B N
+ATOM 3123 HN GLY B 129 0.240 -0.108 -16.276 1.00 15.00 B H
+ATOM 3124 CA GLY B 129 0.284 -1.098 -14.407 1.00 15.00 B C
+ATOM 3125 C GLY B 129 1.706 -1.535 -14.693 1.00 15.00 B C
+ATOM 3126 O GLY B 129 1.957 -2.253 -15.660 1.00 15.00 B O
+ATOM 3127 N ASN B 130 2.643 -1.092 -13.865 1.00 15.00 B N
+ATOM 3128 HN ASN B 130 2.387 -0.512 -13.116 1.00 15.00 B H
+ATOM 3129 CA ASN B 130 4.042 -1.461 -14.037 1.00 15.00 B C
+ATOM 3130 CB ASN B 130 4.967 -0.277 -13.742 1.00 15.00 B C
+ATOM 3131 CG ASN B 130 6.416 -0.555 -14.113 1.00 15.00 B C
+ATOM 3132 OD1 ASN B 130 6.794 -1.686 -14.404 1.00 15.00 B O
+ATOM 3133 ND2 ASN B 130 7.241 0.476 -14.083 1.00 15.00 B N
+ATOM 3134 HD21 ASN B 130 6.877 1.352 -13.821 1.00 15.00 B H
+ATOM 3135 HD22 ASN B 130 8.180 0.325 -14.315 1.00 15.00 B H
+ATOM 3136 C ASN B 130 4.389 -2.625 -13.122 1.00 15.00 B C
+ATOM 3137 O ASN B 130 4.486 -2.459 -11.906 1.00 15.00 B O
+ATOM 3138 N TYR B 131 4.570 -3.796 -13.712 1.00 15.00 B N
+ATOM 3139 HN TYR B 131 4.480 -3.857 -14.686 1.00 15.00 B H
+ATOM 3140 CA TYR B 131 4.899 -4.995 -12.954 1.00 15.00 B C
+ATOM 3141 CB TYR B 131 3.919 -6.125 -13.293 1.00 15.00 B C
+ATOM 3142 CG TYR B 131 2.501 -5.864 -12.832 1.00 15.00 B C
+ATOM 3143 CD1 TYR B 131 1.638 -5.079 -13.585 1.00 15.00 B C
+ATOM 3144 CD2 TYR B 131 2.028 -6.396 -11.640 1.00 15.00 B C
+ATOM 3145 CE1 TYR B 131 0.346 -4.830 -13.163 1.00 15.00 B C
+ATOM 3146 CE2 TYR B 131 0.738 -6.154 -11.212 1.00 15.00 B C
+ATOM 3147 CZ TYR B 131 -0.098 -5.370 -11.977 1.00 15.00 B C
+ATOM 3148 OH TYR B 131 -1.380 -5.121 -11.550 1.00 15.00 B O
+ATOM 3149 HH TYR B 131 -1.987 -5.218 -12.290 1.00 15.00 B H
+ATOM 3150 C TYR B 131 6.334 -5.435 -13.226 1.00 15.00 B C
+ATOM 3151 O TYR B 131 6.688 -6.598 -13.021 1.00 15.00 B O
+ATOM 3152 N ASN B 132 7.160 -4.495 -13.679 1.00 15.00 B N
+ATOM 3153 HN ASN B 132 6.816 -3.584 -13.820 1.00 15.00 B H
+ATOM 3154 CA ASN B 132 8.562 -4.779 -13.981 1.00 15.00 B C
+ATOM 3155 CB ASN B 132 9.231 -3.584 -14.666 1.00 15.00 B C
+ATOM 3156 CG ASN B 132 9.177 -3.657 -16.181 1.00 15.00 B C
+ATOM 3157 OD1 ASN B 132 8.271 -3.118 -16.810 1.00 15.00 B O
+ATOM 3158 ND2 ASN B 132 10.154 -4.324 -16.777 1.00 15.00 B N
+ATOM 3159 HD21 ASN B 132 10.848 -4.728 -16.218 1.00 15.00 B H
+ATOM 3160 HD22 ASN B 132 10.139 -4.386 -17.756 1.00 15.00 B H
+ATOM 3161 C ASN B 132 9.333 -5.146 -12.720 1.00 15.00 B C
+ATOM 3162 O ASN B 132 10.263 -5.953 -12.759 1.00 15.00 B O
+ATOM 3163 N TYR B 133 8.940 -4.547 -11.606 1.00 15.00 B N
+ATOM 3164 HN TYR B 133 8.190 -3.920 -11.643 1.00 15.00 B H
+ATOM 3165 CA TYR B 133 9.585 -4.805 -10.330 1.00 15.00 B C
+ATOM 3166 CB TYR B 133 9.626 -3.537 -9.478 1.00 15.00 B C
+ATOM 3167 CG TYR B 133 10.662 -2.553 -9.960 1.00 15.00 B C
+ATOM 3168 CD1 TYR B 133 12.003 -2.747 -9.670 1.00 15.00 B C
+ATOM 3169 CD2 TYR B 133 10.307 -1.448 -10.720 1.00 15.00 B C
+ATOM 3170 CE1 TYR B 133 12.962 -1.871 -10.125 1.00 15.00 B C
+ATOM 3171 CE2 TYR B 133 11.263 -0.562 -11.175 1.00 15.00 B C
+ATOM 3172 CZ TYR B 133 12.589 -0.780 -10.876 1.00 15.00 B C
+ATOM 3173 OH TYR B 133 13.546 0.085 -11.338 1.00 15.00 B O
+ATOM 3174 HH TYR B 133 14.288 -0.425 -11.693 1.00 15.00 B H
+ATOM 3175 C TYR B 133 8.885 -5.932 -9.589 1.00 15.00 B C
+ATOM 3176 O TYR B 133 7.660 -6.050 -9.636 1.00 15.00 B O
+ATOM 3177 N ARG B 134 9.668 -6.764 -8.915 1.00 15.00 B N
+ATOM 3178 HN ARG B 134 10.635 -6.608 -8.905 1.00 15.00 B H
+ATOM 3179 CA ARG B 134 9.124 -7.891 -8.176 1.00 15.00 B C
+ATOM 3180 CB ARG B 134 9.394 -9.203 -8.920 1.00 15.00 B C
+ATOM 3181 CG ARG B 134 8.782 -9.283 -10.308 1.00 15.00 B C
+ATOM 3182 CD ARG B 134 9.399 -10.415 -11.113 1.00 15.00 B C
+ATOM 3183 NE ARG B 134 10.863 -10.362 -11.095 1.00 15.00 B N
+ATOM 3184 HE ARG B 134 11.326 -10.942 -10.449 1.00 15.00 B H
+ATOM 3185 CZ ARG B 134 11.595 -9.583 -11.893 1.00 15.00 B C
+ATOM 3186 NH1 ARG B 134 11.005 -8.789 -12.780 1.00 15.00 B N
+ATOM 3187 HH11 ARG B 134 11.575 -8.179 -13.402 1.00 15.00 B H
+ATOM 3188 HH12 ARG B 134 9.966 -8.767 -12.855 1.00 15.00 B H
+ATOM 3189 NH2 ARG B 134 12.919 -9.592 -11.786 1.00 15.00 B N
+ATOM 3190 HH21 ARG B 134 13.501 -8.989 -12.404 1.00 15.00 B H
+ATOM 3191 HH22 ARG B 134 13.383 -10.207 -11.074 1.00 15.00 B H
+ATOM 3192 C ARG B 134 9.727 -7.978 -6.781 1.00 15.00 B C
+ATOM 3193 O ARG B 134 10.760 -7.371 -6.493 1.00 15.00 B O
+ATOM 3194 N TYR B 135 9.070 -8.744 -5.931 1.00 15.00 B N
+ATOM 3195 HN TYR B 135 8.243 -9.187 -6.236 1.00 15.00 B H
+ATOM 3196 CA TYR B 135 9.506 -8.961 -4.563 1.00 15.00 B C
+ATOM 3197 CB TYR B 135 8.772 -8.008 -3.610 1.00 15.00 B C
+ATOM 3198 CG TYR B 135 7.268 -7.969 -3.800 1.00 15.00 B C
+ATOM 3199 CD1 TYR B 135 6.682 -7.054 -4.663 1.00 15.00 B C
+ATOM 3200 CD2 TYR B 135 6.435 -8.846 -3.119 1.00 15.00 B C
+ATOM 3201 CE1 TYR B 135 5.314 -7.012 -4.844 1.00 15.00 B C
+ATOM 3202 CE2 TYR B 135 5.064 -8.810 -3.295 1.00 15.00 B C
+ATOM 3203 CZ TYR B 135 4.509 -7.891 -4.159 1.00 15.00 B C
+ATOM 3204 OH TYR B 135 3.142 -7.857 -4.342 1.00 15.00 B O
+ATOM 3205 HH TYR B 135 2.737 -8.561 -3.817 1.00 15.00 B H
+ATOM 3206 C TYR B 135 9.201 -10.403 -4.194 1.00 15.00 B C
+ATOM 3207 O TYR B 135 8.413 -11.059 -4.877 1.00 15.00 B O
+ATOM 3208 N ARG B 136 9.823 -10.912 -3.145 1.00 15.00 B N
+ATOM 3209 HN ARG B 136 10.458 -10.363 -2.636 1.00 15.00 B H
+ATOM 3210 CA ARG B 136 9.561 -12.283 -2.739 1.00 15.00 B C
+ATOM 3211 CB ARG B 136 10.841 -13.096 -2.525 1.00 15.00 B C
+ATOM 3212 CG ARG B 136 11.557 -12.846 -1.212 1.00 15.00 B C
+ATOM 3213 CD ARG B 136 12.654 -13.876 -0.983 1.00 15.00 B C
+ATOM 3214 NE ARG B 136 13.642 -13.869 -2.061 1.00 15.00 B N
+ATOM 3215 HE ARG B 136 14.236 -13.089 -2.117 1.00 15.00 B H
+ATOM 3216 CZ ARG B 136 13.782 -14.847 -2.955 1.00 15.00 B C
+ATOM 3217 NH1 ARG B 136 13.008 -15.925 -2.904 1.00 15.00 B N
+ATOM 3218 HH11 ARG B 136 13.129 -16.688 -3.610 1.00 15.00 B H
+ATOM 3219 HH12 ARG B 136 12.283 -16.016 -2.165 1.00 15.00 B H
+ATOM 3220 NH2 ARG B 136 14.696 -14.745 -3.904 1.00 15.00 B N
+ATOM 3221 HH21 ARG B 136 14.806 -15.509 -4.608 1.00 15.00 B H
+ATOM 3222 HH22 ARG B 136 15.314 -13.902 -3.951 1.00 15.00 B H
+ATOM 3223 C ARG B 136 8.624 -12.348 -1.540 1.00 15.00 B C
+ATOM 3224 O ARG B 136 8.763 -11.582 -0.585 1.00 15.00 B O
+ATOM 3225 N LEU B 137 7.656 -13.249 -1.618 1.00 15.00 B N
+ATOM 3226 HN LEU B 137 7.596 -13.808 -2.424 1.00 15.00 B H
+ATOM 3227 CA LEU B 137 6.675 -13.431 -0.559 1.00 15.00 B C
+ATOM 3228 CB LEU B 137 5.357 -13.943 -1.148 1.00 15.00 B C
+ATOM 3229 CG LEU B 137 4.899 -13.302 -2.455 1.00 15.00 B C
+ATOM 3230 CD1 LEU B 137 3.894 -14.199 -3.160 1.00 15.00 B C
+ATOM 3231 CD2 LEU B 137 4.302 -11.932 -2.189 1.00 15.00 B C
+ATOM 3232 C LEU B 137 7.175 -14.436 0.467 1.00 15.00 B C
+ATOM 3233 O LEU B 137 7.753 -14.069 1.487 1.00 15.00 B O
+ATOM 3234 N PHE B 138 6.955 -15.709 0.173 1.00 15.00 B N
+ATOM 3235 HN PHE B 138 6.505 -15.932 -0.668 1.00 15.00 B H
+ATOM 3236 CA PHE B 138 7.365 -16.781 1.059 1.00 15.00 B C
+ATOM 3237 CB PHE B 138 6.436 -17.986 0.911 1.00 15.00 B C
+ATOM 3238 CG PHE B 138 5.168 -17.883 1.710 1.00 15.00 B C
+ATOM 3239 CD1 PHE B 138 3.977 -17.520 1.105 1.00 15.00 B C
+ATOM 3240 CD2 PHE B 138 5.168 -18.156 3.068 1.00 15.00 B C
+ATOM 3241 CE1 PHE B 138 2.810 -17.432 1.838 1.00 15.00 B C
+ATOM 3242 CE2 PHE B 138 4.004 -18.069 3.808 1.00 15.00 B C
+ATOM 3243 CZ PHE B 138 2.822 -17.707 3.192 1.00 15.00 B C
+ATOM 3244 C PHE B 138 8.805 -17.191 0.795 1.00 15.00 B C
+ATOM 3245 O PHE B 138 9.286 -17.135 -0.339 1.00 15.00 B O
+ATOM 3246 N ARG B 139 9.487 -17.597 1.852 1.00 15.00 B N
+ATOM 3247 HN ARG B 139 9.046 -17.612 2.729 1.00 15.00 B H
+ATOM 3248 CA ARG B 139 10.870 -18.020 1.757 1.00 15.00 B C
+ATOM 3249 CB ARG B 139 11.792 -16.794 1.783 1.00 15.00 B C
+ATOM 3250 CG ARG B 139 13.213 -17.060 1.313 1.00 15.00 B C
+ATOM 3251 CD ARG B 139 14.209 -16.978 2.460 1.00 15.00 B C
+ATOM 3252 NE ARG B 139 15.584 -16.985 1.972 1.00 15.00 B N
+ATOM 3253 HE ARG B 139 15.713 -17.071 0.989 1.00 15.00 B H
+ATOM 3254 CZ ARG B 139 16.667 -16.875 2.736 1.00 15.00 B C
+ATOM 3255 NH1 ARG B 139 16.566 -16.749 4.056 1.00 15.00 B N
+ATOM 3256 HH11 ARG B 139 15.623 -16.741 4.513 1.00 15.00 B H
+ATOM 3257 HH12 ARG B 139 17.422 -16.657 4.642 1.00 15.00 B H
+ATOM 3258 NH2 ARG B 139 17.862 -16.882 2.159 1.00 15.00 B N
+ATOM 3259 HH21 ARG B 139 17.933 -16.975 1.119 1.00 15.00 B H
+ATOM 3260 HH22 ARG B 139 18.726 -16.792 2.730 1.00 15.00 B H
+ATOM 3261 C ARG B 139 11.200 -18.940 2.921 1.00 15.00 B C
+ATOM 3262 O ARG B 139 10.508 -18.936 3.937 1.00 15.00 B O
+ATOM 3263 N LYS B 140 12.234 -19.749 2.757 1.00 15.00 B N
+ATOM 3264 HN LYS B 140 12.728 -19.731 1.914 1.00 15.00 B H
+ATOM 3265 CA LYS B 140 12.663 -20.649 3.811 1.00 15.00 B C
+ATOM 3266 CB LYS B 140 13.338 -21.905 3.238 1.00 15.00 B C
+ATOM 3267 CG LYS B 140 14.205 -21.674 2.004 1.00 15.00 B C
+ATOM 3268 CD LYS B 140 13.471 -22.050 0.723 1.00 15.00 B C
+ATOM 3269 CE LYS B 140 14.428 -22.148 -0.457 1.00 15.00 B C
+ATOM 3270 NZ LYS B 140 13.737 -22.557 -1.710 1.00 15.00 B N
+ATOM 3271 HZ1 LYS B 140 13.252 -21.747 -2.140 1.00 15.00 B H
+ATOM 3272 HZ2 LYS B 140 13.041 -23.301 -1.516 1.00 15.00 B H
+ATOM 3273 HZ3 LYS B 140 14.434 -22.934 -2.403 1.00 15.00 B H
+ATOM 3274 C LYS B 140 13.586 -19.904 4.772 1.00 15.00 B C
+ATOM 3275 O LYS B 140 14.758 -19.678 4.466 1.00 15.00 B O
+ATOM 3276 N SER B 141 13.016 -19.485 5.905 1.00 15.00 B N
+ATOM 3277 HN SER B 141 12.069 -19.677 6.047 1.00 15.00 B H
+ATOM 3278 CA SER B 141 13.732 -18.746 6.943 1.00 15.00 B C
+ATOM 3279 CB SER B 141 15.070 -19.396 7.305 1.00 15.00 B C
+ATOM 3280 OG SER B 141 14.890 -20.751 7.681 1.00 15.00 B O
+ATOM 3281 HG SER B 141 15.646 -21.042 8.196 1.00 15.00 B H
+ATOM 3282 C SER B 141 13.912 -17.274 6.579 1.00 15.00 B C
+ATOM 3283 O SER B 141 14.147 -16.926 5.422 1.00 15.00 B O
+ATOM 3284 N ASN B 142 13.773 -16.418 7.579 1.00 15.00 B N
+ATOM 3285 HN ASN B 142 13.544 -16.760 8.464 1.00 15.00 B H
+ATOM 3286 CA ASN B 142 13.925 -14.979 7.399 1.00 15.00 B C
+ATOM 3287 CB ASN B 142 13.651 -14.249 8.722 1.00 15.00 B C
+ATOM 3288 CG ASN B 142 12.242 -14.467 9.244 1.00 15.00 B C
+ATOM 3289 OD1 ASN B 142 11.488 -15.278 8.715 1.00 15.00 B O
+ATOM 3290 ND2 ASN B 142 11.885 -13.761 10.307 1.00 15.00 B N
+ATOM 3291 HD21 ASN B 142 12.539 -13.146 10.698 1.00 15.00 B H
+ATOM 3292 HD22 ASN B 142 10.975 -13.876 10.649 1.00 15.00 B H
+ATOM 3293 C ASN B 142 15.333 -14.650 6.921 1.00 15.00 B C
+ATOM 3294 O ASN B 142 16.270 -15.424 7.138 1.00 15.00 B O
+ATOM 3295 N LEU B 143 15.477 -13.516 6.262 1.00 15.00 B N
+ATOM 3296 HN LEU B 143 14.691 -12.941 6.112 1.00 15.00 B H
+ATOM 3297 CA LEU B 143 16.771 -13.089 5.764 1.00 15.00 B C
+ATOM 3298 CB LEU B 143 16.609 -12.121 4.588 1.00 15.00 B C
+ATOM 3299 CG LEU B 143 16.355 -12.756 3.219 1.00 15.00 B C
+ATOM 3300 CD1 LEU B 143 15.969 -11.698 2.204 1.00 15.00 B C
+ATOM 3301 CD2 LEU B 143 17.586 -13.511 2.747 1.00 15.00 B C
+ATOM 3302 C LEU B 143 17.583 -12.439 6.875 1.00 15.00 B C
+ATOM 3303 O LEU B 143 17.028 -11.817 7.784 1.00 15.00 B O
+ATOM 3304 N LYS B 144 18.892 -12.615 6.813 1.00 15.00 B N
+ATOM 3305 HN LYS B 144 19.268 -13.154 6.079 1.00 15.00 B H
+ATOM 3306 CA LYS B 144 19.790 -12.032 7.797 1.00 15.00 B C
+ATOM 3307 CB LYS B 144 21.099 -12.830 7.830 1.00 15.00 B C
+ATOM 3308 CG LYS B 144 21.271 -13.746 9.039 1.00 15.00 B C
+ATOM 3309 CD LYS B 144 20.325 -14.944 9.015 1.00 15.00 B C
+ATOM 3310 CE LYS B 144 20.472 -15.779 7.748 1.00 15.00 B C
+ATOM 3311 NZ LYS B 144 21.892 -15.966 7.340 1.00 15.00 B N
+ATOM 3312 HZ1 LYS B 144 21.939 -16.146 6.308 1.00 15.00 B H
+ATOM 3313 HZ2 LYS B 144 22.322 -16.761 7.842 1.00 15.00 B H
+ATOM 3314 HZ3 LYS B 144 22.437 -15.103 7.537 1.00 15.00 B H
+ATOM 3315 C LYS B 144 20.079 -10.576 7.424 1.00 15.00 B C
+ATOM 3316 O LYS B 144 19.757 -10.146 6.316 1.00 15.00 B O
+ATOM 3317 N PRO B 145 20.654 -9.781 8.347 1.00 15.00 B N
+ATOM 3318 CA PRO B 145 20.994 -8.380 8.070 1.00 15.00 B C
+ATOM 3319 CB PRO B 145 21.750 -7.943 9.328 1.00 15.00 B C
+ATOM 3320 CG PRO B 145 21.229 -8.836 10.397 1.00 15.00 B C
+ATOM 3321 CD PRO B 145 20.980 -10.161 9.733 1.00 15.00 B C
+ATOM 3322 C PRO B 145 21.887 -8.243 6.834 1.00 15.00 B C
+ATOM 3323 O PRO B 145 22.964 -8.838 6.766 1.00 15.00 B O
+ATOM 3324 N PHE B 146 21.409 -7.464 5.863 1.00 15.00 B N
+ATOM 3325 HN PHE B 146 20.531 -7.041 5.994 1.00 15.00 B H
+ATOM 3326 CA PHE B 146 22.128 -7.213 4.605 1.00 15.00 B C
+ATOM 3327 CB PHE B 146 23.519 -6.603 4.841 1.00 15.00 B C
+ATOM 3328 CG PHE B 146 23.515 -5.249 5.501 1.00 15.00 B C
+ATOM 3329 CD1 PHE B 146 22.576 -4.288 5.157 1.00 15.00 B C
+ATOM 3330 CD2 PHE B 146 24.461 -4.936 6.463 1.00 15.00 B C
+ATOM 3331 CE1 PHE B 146 22.584 -3.044 5.761 1.00 15.00 B C
+ATOM 3332 CE2 PHE B 146 24.473 -3.696 7.071 1.00 15.00 B C
+ATOM 3333 CZ PHE B 146 23.533 -2.748 6.719 1.00 15.00 B C
+ATOM 3334 C PHE B 146 22.223 -8.459 3.719 1.00 15.00 B C
+ATOM 3335 O PHE B 146 23.039 -8.509 2.799 1.00 15.00 B O
+ATOM 3336 N GLU B 147 21.385 -9.453 3.989 1.00 15.00 B N
+ATOM 3337 HN GLU B 147 20.757 -9.360 4.738 1.00 15.00 B H
+ATOM 3338 CA GLU B 147 21.379 -10.684 3.205 1.00 15.00 B C
+ATOM 3339 CB GLU B 147 20.892 -11.853 4.066 1.00 15.00 B C
+ATOM 3340 CG GLU B 147 21.361 -13.222 3.605 1.00 15.00 B C
+ATOM 3341 CD GLU B 147 21.128 -14.296 4.646 1.00 15.00 B C
+ATOM 3342 OE1 GLU B 147 19.956 -14.632 4.923 1.00 15.00 B O
+ATOM 3343 OE2 GLU B 147 22.120 -14.806 5.196 1.00 15.00 B O
+ATOM 3344 C GLU B 147 20.489 -10.515 1.972 1.00 15.00 B C
+ATOM 3345 O GLU B 147 19.456 -9.848 2.033 1.00 15.00 B O
+ATOM 3346 N ARG B 148 20.896 -11.103 0.852 1.00 15.00 B N
+ATOM 3347 HN ARG B 148 21.729 -11.617 0.857 1.00 15.00 B H
+ATOM 3348 CA ARG B 148 20.132 -10.996 -0.384 1.00 15.00 B C
+ATOM 3349 CB ARG B 148 20.859 -10.079 -1.372 1.00 15.00 B C
+ATOM 3350 CG ARG B 148 20.230 -10.006 -2.754 1.00 15.00 B C
+ATOM 3351 CD ARG B 148 21.002 -9.050 -3.648 1.00 15.00 B C
+ATOM 3352 NE ARG B 148 20.643 -9.197 -5.059 1.00 15.00 B N
+ATOM 3353 HE ARG B 148 19.950 -9.857 -5.278 1.00 15.00 B H
+ATOM 3354 CZ ARG B 148 21.196 -8.483 -6.044 1.00 15.00 B C
+ATOM 3355 NH1 ARG B 148 22.127 -7.577 -5.775 1.00 15.00 B N
+ATOM 3356 HH11 ARG B 148 22.557 -7.015 -6.545 1.00 15.00 B H
+ATOM 3357 HH12 ARG B 148 22.423 -7.408 -4.790 1.00 15.00 B H
+ATOM 3358 NH2 ARG B 148 20.808 -8.669 -7.300 1.00 15.00 B N
+ATOM 3359 HH21 ARG B 148 20.073 -9.371 -7.524 1.00 15.00 B H
+ATOM 3360 HH22 ARG B 148 21.235 -8.107 -8.067 1.00 15.00 B H
+ATOM 3361 C ARG B 148 19.886 -12.363 -1.016 1.00 15.00 B C
+ATOM 3362 O ARG B 148 20.827 -13.063 -1.388 1.00 15.00 B O
+ATOM 3363 N ASP B 149 18.617 -12.732 -1.134 1.00 15.00 B N
+ATOM 3364 HN ASP B 149 17.915 -12.130 -0.807 1.00 15.00 B H
+ATOM 3365 CA ASP B 149 18.232 -14.006 -1.736 1.00 15.00 B C
+ATOM 3366 CB ASP B 149 17.180 -14.706 -0.868 1.00 15.00 B C
+ATOM 3367 CG ASP B 149 16.901 -16.136 -1.294 1.00 15.00 B C
+ATOM 3368 OD1 ASP B 149 17.096 -16.464 -2.478 1.00 15.00 B O
+ATOM 3369 OD2 ASP B 149 16.479 -16.937 -0.441 1.00 15.00 B O
+ATOM 3370 C ASP B 149 17.675 -13.762 -3.136 1.00 15.00 B C
+ATOM 3371 O ASP B 149 16.774 -12.940 -3.317 1.00 15.00 B O
+ATOM 3372 N ILE B 150 18.194 -14.488 -4.122 1.00 15.00 B N
+ATOM 3373 HN ILE B 150 18.875 -15.161 -3.913 1.00 15.00 B H
+ATOM 3374 CA ILE B 150 17.754 -14.323 -5.505 1.00 15.00 B C
+ATOM 3375 CB ILE B 150 18.916 -13.883 -6.430 1.00 15.00 B C
+ATOM 3376 CG1 ILE B 150 20.099 -13.346 -5.611 1.00 15.00 B C
+ATOM 3377 CG2 ILE B 150 18.434 -12.828 -7.416 1.00 15.00 B C
+ATOM 3378 CD1 ILE B 150 21.317 -12.997 -6.441 1.00 15.00 B C
+ATOM 3379 C ILE B 150 17.122 -15.607 -6.056 1.00 15.00 B C
+ATOM 3380 O ILE B 150 17.017 -15.785 -7.268 1.00 15.00 B O
+ATOM 3381 N SER B 151 16.687 -16.490 -5.167 1.00 15.00 B N
+ATOM 3382 HN SER B 151 16.784 -16.292 -4.202 1.00 15.00 B H
+ATOM 3383 CA SER B 151 16.075 -17.755 -5.577 1.00 15.00 B C
+ATOM 3384 CB SER B 151 16.010 -18.729 -4.394 1.00 15.00 B C
+ATOM 3385 OG SER B 151 15.317 -18.153 -3.299 1.00 15.00 B O
+ATOM 3386 HG SER B 151 15.928 -17.575 -2.802 1.00 15.00 B H
+ATOM 3387 C SER B 151 14.676 -17.551 -6.164 1.00 15.00 B C
+ATOM 3388 O SER B 151 13.829 -16.887 -5.562 1.00 15.00 B O
+ATOM 3389 N THR B 152 14.444 -18.111 -7.346 1.00 15.00 B N
+ATOM 3390 HN THR B 152 15.165 -18.598 -7.796 1.00 15.00 B H
+ATOM 3391 CA THR B 152 13.142 -18.002 -7.995 1.00 15.00 B C
+ATOM 3392 CB THR B 152 13.245 -17.418 -9.426 1.00 15.00 B C
+ATOM 3393 OG1 THR B 152 11.947 -17.018 -9.886 1.00 15.00 B O
+ATOM 3394 HG1 THR B 152 11.318 -17.730 -9.725 1.00 15.00 B H
+ATOM 3395 CG2 THR B 152 13.841 -18.426 -10.401 1.00 15.00 B C
+ATOM 3396 C THR B 152 12.450 -19.365 -8.014 1.00 15.00 B C
+ATOM 3397 O THR B 152 11.377 -19.528 -8.598 1.00 15.00 B O
+ATOM 3398 N GLU B 153 13.081 -20.334 -7.356 1.00 15.00 B N
+ATOM 3399 HN GLU B 153 13.922 -20.127 -6.905 1.00 15.00 B H
+ATOM 3400 CA GLU B 153 12.553 -21.688 -7.272 1.00 15.00 B C
+ATOM 3401 CB GLU B 153 13.554 -22.605 -6.564 1.00 15.00 B C
+ATOM 3402 CG GLU B 153 14.179 -21.999 -5.317 1.00 15.00 B C
+ATOM 3403 CD GLU B 153 15.135 -22.948 -4.626 1.00 15.00 B C
+ATOM 3404 OE1 GLU B 153 16.329 -22.940 -4.966 1.00 15.00 B O
+ATOM 3405 OE2 GLU B 153 14.686 -23.690 -3.728 1.00 15.00 B O
+ATOM 3406 C GLU B 153 11.212 -21.699 -6.544 1.00 15.00 B C
+ATOM 3407 O GLU B 153 10.956 -20.855 -5.682 1.00 15.00 B O
+ATOM 3408 N ILE B 154 10.366 -22.656 -6.894 1.00 15.00 B N
+ATOM 3409 HN ILE B 154 10.642 -23.314 -7.562 1.00 15.00 B H
+ATOM 3410 CA ILE B 154 9.048 -22.770 -6.291 1.00 15.00 B C
+ATOM 3411 CB ILE B 154 8.159 -23.801 -7.012 1.00 15.00 B C
+ATOM 3412 CG1 ILE B 154 9.010 -24.713 -7.904 1.00 15.00 B C
+ATOM 3413 CG2 ILE B 154 7.089 -23.090 -7.829 1.00 15.00 B C
+ATOM 3414 CD1 ILE B 154 8.207 -25.649 -8.778 1.00 15.00 B C
+ATOM 3415 C ILE B 154 9.141 -23.091 -4.806 1.00 15.00 B C
+ATOM 3416 O ILE B 154 10.070 -23.768 -4.356 1.00 15.00 B O
+ATOM 3417 N TYR B 155 8.181 -22.597 -4.051 1.00 15.00 B N
+ATOM 3418 HN TYR B 155 7.447 -22.095 -4.472 1.00 15.00 B H
+ATOM 3419 CA TYR B 155 8.166 -22.806 -2.621 1.00 15.00 B C
+ATOM 3420 CB TYR B 155 8.238 -21.461 -1.890 1.00 15.00 B C
+ATOM 3421 CG TYR B 155 8.240 -21.571 -0.380 1.00 15.00 B C
+ATOM 3422 CD1 TYR B 155 9.413 -21.830 0.316 1.00 15.00 B C
+ATOM 3423 CD2 TYR B 155 7.068 -21.412 0.350 1.00 15.00 B C
+ATOM 3424 CE1 TYR B 155 9.417 -21.927 1.695 1.00 15.00 B C
+ATOM 3425 CE2 TYR B 155 7.065 -21.508 1.729 1.00 15.00 B C
+ATOM 3426 CZ TYR B 155 8.243 -21.765 2.396 1.00 15.00 B C
+ATOM 3427 OH TYR B 155 8.248 -21.861 3.766 1.00 15.00 B O
+ATOM 3428 HH TYR B 155 8.834 -21.192 4.134 1.00 15.00 B H
+ATOM 3429 C TYR B 155 6.927 -23.571 -2.197 1.00 15.00 B C
+ATOM 3430 O TYR B 155 5.822 -23.301 -2.668 1.00 15.00 B O
+ATOM 3431 N GLN B 156 7.128 -24.531 -1.314 1.00 15.00 B N
+ATOM 3432 HN GLN B 156 8.037 -24.702 -0.998 1.00 15.00 B H
+ATOM 3433 CA GLN B 156 6.045 -25.335 -0.794 1.00 15.00 B C
+ATOM 3434 CB GLN B 156 6.219 -26.788 -1.228 1.00 15.00 B C
+ATOM 3435 CG GLN B 156 5.090 -27.705 -0.797 1.00 15.00 B C
+ATOM 3436 CD GLN B 156 5.555 -29.131 -0.612 1.00 15.00 B C
+ATOM 3437 OE1 GLN B 156 6.061 -29.491 0.444 1.00 15.00 B O
+ATOM 3438 NE2 GLN B 156 5.385 -29.951 -1.632 1.00 15.00 B N
+ATOM 3439 HE21 GLN B 156 4.971 -29.599 -2.446 1.00 15.00 B H
+ATOM 3440 HE22 GLN B 156 5.684 -30.878 -1.531 1.00 15.00 B H
+ATOM 3441 C GLN B 156 6.052 -25.231 0.724 1.00 15.00 B C
+ATOM 3442 O GLN B 156 7.117 -25.115 1.332 1.00 15.00 B O
+ATOM 3443 N ALA B 157 4.875 -25.267 1.327 1.00 15.00 B N
+ATOM 3444 HN ALA B 157 4.064 -25.354 0.782 1.00 15.00 B H
+ATOM 3445 CA ALA B 157 4.752 -25.163 2.779 1.00 15.00 B C
+ATOM 3446 CB ALA B 157 3.312 -24.859 3.163 1.00 15.00 B C
+ATOM 3447 C ALA B 157 5.245 -26.420 3.498 1.00 15.00 B C
+ATOM 3448 O ALA B 157 5.369 -26.433 4.719 1.00 15.00 B O
+ATOM 3449 N GLY B 158 5.529 -27.470 2.738 1.00 15.00 B N
+ATOM 3450 HN GLY B 158 5.424 -27.404 1.768 1.00 15.00 B H
+ATOM 3451 CA GLY B 158 5.994 -28.711 3.332 1.00 15.00 B C
+ATOM 3452 C GLY B 158 7.498 -28.883 3.237 1.00 15.00 B C
+ATOM 3453 O GLY B 158 8.033 -29.909 3.664 1.00 15.00 B O
+ATOM 3454 N ASN B 159 8.175 -27.885 2.662 1.00 15.00 B N
+ATOM 3455 HN ASN B 159 7.677 -27.107 2.328 1.00 15.00 B H
+ATOM 3456 CA ASN B 159 9.635 -27.906 2.511 1.00 15.00 B C
+ATOM 3457 CB ASN B 159 10.327 -28.060 3.874 1.00 15.00 B C
+ATOM 3458 CG ASN B 159 11.814 -27.748 3.846 1.00 15.00 B C
+ATOM 3459 OD1 ASN B 159 12.621 -28.480 4.414 1.00 15.00 B O
+ATOM 3460 ND2 ASN B 159 12.187 -26.648 3.204 1.00 15.00 B N
+ATOM 3461 HD21 ASN B 159 11.497 -26.100 2.785 1.00 15.00 B H
+ATOM 3462 HD22 ASN B 159 13.143 -26.432 3.181 1.00 15.00 B H
+ATOM 3463 C ASN B 159 10.090 -28.996 1.534 1.00 15.00 B C
+ATOM 3464 O ASN B 159 11.225 -29.468 1.587 1.00 15.00 B O
+ATOM 3465 N LYS B 160 9.202 -29.393 0.636 1.00 15.00 B N
+ATOM 3466 HN LYS B 160 8.306 -28.993 0.631 1.00 15.00 B H
+ATOM 3467 CA LYS B 160 9.528 -30.414 -0.345 1.00 15.00 B C
+ATOM 3468 CB LYS B 160 8.561 -31.601 -0.251 1.00 15.00 B C
+ATOM 3469 CG LYS B 160 8.309 -32.107 1.160 1.00 15.00 B C
+ATOM 3470 CD LYS B 160 9.587 -32.608 1.815 1.00 15.00 B C
+ATOM 3471 CE LYS B 160 9.357 -32.950 3.277 1.00 15.00 B C
+ATOM 3472 NZ LYS B 160 10.623 -33.327 3.959 1.00 15.00 B N
+ATOM 3473 HZ1 LYS B 160 11.316 -32.557 3.871 1.00 15.00 B H
+ATOM 3474 HZ2 LYS B 160 11.019 -34.185 3.528 1.00 15.00 B H
+ATOM 3475 HZ3 LYS B 160 10.446 -33.506 4.969 1.00 15.00 B H
+ATOM 3476 C LYS B 160 9.496 -29.826 -1.746 1.00 15.00 B C
+ATOM 3477 O LYS B 160 8.631 -29.010 -2.064 1.00 15.00 B O
+ATOM 3478 N PRO B 161 10.465 -30.208 -2.589 1.00 15.00 B N
+ATOM 3479 CA PRO B 161 10.549 -29.731 -3.973 1.00 15.00 B C
+ATOM 3480 CB PRO B 161 11.835 -30.372 -4.507 1.00 15.00 B C
+ATOM 3481 CG PRO B 161 12.609 -30.736 -3.289 1.00 15.00 B C
+ATOM 3482 CD PRO B 161 11.581 -31.106 -2.261 1.00 15.00 B C
+ATOM 3483 C PRO B 161 9.361 -30.187 -4.808 1.00 15.00 B C
+ATOM 3484 O PRO B 161 9.188 -31.377 -5.082 1.00 15.00 B O
+ATOM 3485 N CYS B 162 8.526 -29.232 -5.172 1.00 15.00 B N
+ATOM 3486 HN CYS B 162 8.699 -28.310 -4.883 1.00 15.00 B H
+ATOM 3487 CA CYS B 162 7.363 -29.509 -5.984 1.00 15.00 B C
+ATOM 3488 C CYS B 162 7.659 -29.125 -7.419 1.00 15.00 B C
+ATOM 3489 O CYS B 162 8.792 -28.775 -7.750 1.00 15.00 B O
+ATOM 3490 CB CYS B 162 6.162 -28.732 -5.457 1.00 15.00 B C
+ATOM 3491 SG CYS B 162 6.570 -27.061 -4.864 1.00 15.00 B S
+ATOM 3492 N ASN B 163 6.652 -29.191 -8.269 1.00 15.00 B N
+ATOM 3493 HN ASN B 163 5.765 -29.465 -7.947 1.00 15.00 B H
+ATOM 3494 CA ASN B 163 6.822 -28.841 -9.671 1.00 15.00 B C
+ATOM 3495 CB ASN B 163 6.886 -30.094 -10.542 1.00 15.00 B C
+ATOM 3496 CG ASN B 163 7.140 -29.759 -11.992 1.00 15.00 B C
+ATOM 3497 OD1 ASN B 163 8.264 -29.449 -12.384 1.00 15.00 B O
+ATOM 3498 ND2 ASN B 163 6.093 -29.801 -12.796 1.00 15.00 B N
+ATOM 3499 HD21 ASN B 163 5.219 -30.032 -12.413 1.00 15.00 B H
+ATOM 3500 HD22 ASN B 163 6.236 -29.615 -13.743 1.00 15.00 B H
+ATOM 3501 C ASN B 163 5.697 -27.915 -10.125 1.00 15.00 B C
+ATOM 3502 O ASN B 163 4.592 -27.971 -9.586 1.00 15.00 B O
+ATOM 3503 N GLY B 164 5.994 -27.033 -11.075 1.00 15.00 B N
+ATOM 3504 HN GLY B 164 6.899 -27.012 -11.441 1.00 15.00 B H
+ATOM 3505 CA GLY B 164 5.000 -26.102 -11.571 1.00 15.00 B C
+ATOM 3506 C GLY B 164 3.828 -26.799 -12.249 1.00 15.00 B C
+ATOM 3507 O GLY B 164 4.013 -27.573 -13.186 1.00 15.00 B O
+ATOM 3508 N VAL B 165 2.626 -26.531 -11.771 1.00 15.00 B N
+ATOM 3509 HN VAL B 165 2.536 -25.928 -11.003 1.00 15.00 B H
+ATOM 3510 CA VAL B 165 1.434 -27.125 -12.333 1.00 15.00 B C
+ATOM 3511 CB VAL B 165 0.397 -26.033 -12.675 1.00 15.00 B C
+ATOM 3512 CG1 VAL B 165 -0.657 -26.566 -13.624 1.00 15.00 B C
+ATOM 3513 CG2 VAL B 165 -0.248 -25.465 -11.422 1.00 15.00 B C
+ATOM 3514 C VAL B 165 0.851 -28.145 -11.360 1.00 15.00 B C
+ATOM 3515 O VAL B 165 -0.075 -28.897 -11.674 1.00 15.00 B O
+ATOM 3516 N ALA B 166 1.429 -28.183 -10.178 1.00 15.00 B N
+ATOM 3517 HN ALA B 166 2.182 -27.583 -9.993 1.00 15.00 B H
+ATOM 3518 CA ALA B 166 0.983 -29.093 -9.148 1.00 15.00 B C
+ATOM 3519 CB ALA B 166 2.108 -30.033 -8.769 1.00 15.00 B C
+ATOM 3520 C ALA B 166 0.491 -28.318 -7.932 1.00 15.00 B C
+ATOM 3521 O ALA B 166 0.912 -27.180 -7.691 1.00 15.00 B O
+ATOM 3522 N GLY B 167 -0.418 -28.928 -7.175 1.00 15.00 B N
+ATOM 3523 HN GLY B 167 -0.715 -29.833 -7.407 1.00 15.00 B H
+ATOM 3524 CA GLY B 167 -0.966 -28.268 -6.005 1.00 15.00 B C
+ATOM 3525 C GLY B 167 -0.073 -28.390 -4.787 1.00 15.00 B C
+ATOM 3526 O GLY B 167 1.043 -27.877 -4.780 1.00 15.00 B O
+ATOM 3527 N VAL B 168 -0.581 -29.072 -3.753 1.00 15.00 B N
+ATOM 3528 HN VAL B 168 -1.484 -29.440 -3.836 1.00 15.00 B H
+ATOM 3529 CA VAL B 168 0.146 -29.295 -2.490 1.00 15.00 B C
+ATOM 3530 CB VAL B 168 1.064 -30.543 -2.489 1.00 15.00 B C
+ATOM 3531 CG1 VAL B 168 0.237 -31.806 -2.683 1.00 15.00 B C
+ATOM 3532 CG2 VAL B 168 2.170 -30.447 -3.535 1.00 15.00 B C
+ATOM 3533 C VAL B 168 0.865 -28.052 -1.944 1.00 15.00 B C
+ATOM 3534 O VAL B 168 2.015 -28.129 -1.501 1.00 15.00 B O
+ATOM 3535 N ASN B 169 0.173 -26.914 -1.984 1.00 15.00 B N
+ATOM 3536 HN ASN B 169 -0.726 -26.921 -2.372 1.00 15.00 B H
+ATOM 3537 CA ASN B 169 0.706 -25.648 -1.474 1.00 15.00 B C
+ATOM 3538 CB ASN B 169 0.904 -25.715 0.045 1.00 15.00 B C
+ATOM 3539 CG ASN B 169 -0.063 -24.836 0.817 1.00 15.00 B C
+ATOM 3540 OD1 ASN B 169 -0.376 -23.716 0.410 1.00 15.00 B O
+ATOM 3541 ND2 ASN B 169 -0.549 -25.343 1.941 1.00 15.00 B N
+ATOM 3542 HD21 ASN B 169 -0.263 -26.242 2.209 1.00 15.00 B H
+ATOM 3543 HD22 ASN B 169 -1.175 -24.795 2.459 1.00 15.00 B H
+ATOM 3544 C ASN B 169 2.009 -25.240 -2.152 1.00 15.00 B C
+ATOM 3545 O ASN B 169 2.954 -24.815 -1.484 1.00 15.00 B O
+ATOM 3546 N CYS B 170 2.062 -25.370 -3.471 1.00 15.00 B N
+ATOM 3547 HN CYS B 170 1.291 -25.734 -3.954 1.00 15.00 B H
+ATOM 3548 CA CYS B 170 3.249 -24.985 -4.219 1.00 15.00 B C
+ATOM 3549 C CYS B 170 2.971 -23.719 -5.013 1.00 15.00 B C
+ATOM 3550 O CYS B 170 2.182 -23.728 -5.961 1.00 15.00 B O
+ATOM 3551 CB CYS B 170 3.696 -26.109 -5.155 1.00 15.00 B C
+ATOM 3552 SG CYS B 170 5.332 -25.848 -5.919 1.00 15.00 B S
+ATOM 3553 N TYR B 171 3.607 -22.626 -4.616 1.00 15.00 B N
+ATOM 3554 HN TYR B 171 4.240 -22.682 -3.864 1.00 15.00 B H
+ATOM 3555 CA TYR B 171 3.407 -21.348 -5.285 1.00 15.00 B C
+ATOM 3556 CB TYR B 171 2.620 -20.386 -4.384 1.00 15.00 B C
+ATOM 3557 CG TYR B 171 1.241 -20.864 -3.981 1.00 15.00 B C
+ATOM 3558 CD1 TYR B 171 0.990 -21.307 -2.688 1.00 15.00 B C
+ATOM 3559 CD2 TYR B 171 0.186 -20.858 -4.886 1.00 15.00 B C
+ATOM 3560 CE1 TYR B 171 -0.270 -21.731 -2.310 1.00 15.00 B C
+ATOM 3561 CE2 TYR B 171 -1.077 -21.282 -4.516 1.00 15.00 B C
+ATOM 3562 CZ TYR B 171 -1.298 -21.717 -3.226 1.00 15.00 B C
+ATOM 3563 OH TYR B 171 -2.553 -22.134 -2.849 1.00 15.00 B O
+ATOM 3564 HH TYR B 171 -2.843 -21.618 -2.089 1.00 15.00 B H
+ATOM 3565 C TYR B 171 4.736 -20.703 -5.650 1.00 15.00 B C
+ATOM 3566 O TYR B 171 5.804 -21.181 -5.264 1.00 15.00 B O
+ATOM 3567 N PHE B 172 4.656 -19.609 -6.397 1.00 15.00 B N
+ATOM 3568 HN PHE B 172 3.775 -19.284 -6.673 1.00 15.00 B H
+ATOM 3569 CA PHE B 172 5.839 -18.868 -6.802 1.00 15.00 B C
+ATOM 3570 CB PHE B 172 5.619 -18.196 -8.162 1.00 15.00 B C
+ATOM 3571 CG PHE B 172 5.379 -19.155 -9.293 1.00 15.00 B C
+ATOM 3572 CD1 PHE B 172 4.106 -19.333 -9.809 1.00 15.00 B C
+ATOM 3573 CD2 PHE B 172 6.426 -19.877 -9.844 1.00 15.00 B C
+ATOM 3574 CE1 PHE B 172 3.880 -20.212 -10.851 1.00 15.00 B C
+ATOM 3575 CE2 PHE B 172 6.208 -20.758 -10.886 1.00 15.00 B C
+ATOM 3576 CZ PHE B 172 4.932 -20.926 -11.391 1.00 15.00 B C
+ATOM 3577 C PHE B 172 6.140 -17.809 -5.752 1.00 15.00 B C
+ATOM 3578 O PHE B 172 5.257 -17.045 -5.367 1.00 15.00 B O
+ATOM 3579 N PRO B 173 7.383 -17.752 -5.264 1.00 15.00 B N
+ATOM 3580 CA PRO B 173 7.775 -16.780 -4.244 1.00 15.00 B C
+ATOM 3581 CB PRO B 173 9.106 -17.331 -3.734 1.00 15.00 B C
+ATOM 3582 CG PRO B 173 9.672 -18.067 -4.900 1.00 15.00 B C
+ATOM 3583 CD PRO B 173 8.498 -18.635 -5.651 1.00 15.00 B C
+ATOM 3584 C PRO B 173 7.971 -15.379 -4.815 1.00 15.00 B C
+ATOM 3585 O PRO B 173 8.075 -14.411 -4.069 1.00 15.00 B O
+ATOM 3586 N LEU B 174 8.006 -15.271 -6.134 1.00 15.00 B N
+ATOM 3587 HN LEU B 174 7.879 -16.072 -6.683 1.00 15.00 B H
+ATOM 3588 CA LEU B 174 8.212 -13.986 -6.785 1.00 15.00 B C
+ATOM 3589 CB LEU B 174 9.192 -14.116 -7.953 1.00 15.00 B C
+ATOM 3590 CG LEU B 174 10.661 -13.834 -7.629 1.00 15.00 B C
+ATOM 3591 CD1 LEU B 174 10.800 -12.503 -6.909 1.00 15.00 B C
+ATOM 3592 CD2 LEU B 174 11.263 -14.959 -6.801 1.00 15.00 B C
+ATOM 3593 C LEU B 174 6.910 -13.348 -7.251 1.00 15.00 B C
+ATOM 3594 O LEU B 174 6.227 -13.871 -8.130 1.00 15.00 B O
+ATOM 3595 N GLN B 175 6.580 -12.210 -6.655 1.00 15.00 B N
+ATOM 3596 HN GLN B 175 7.166 -11.849 -5.950 1.00 15.00 B H
+ATOM 3597 CA GLN B 175 5.376 -11.477 -7.014 1.00 15.00 B C
+ATOM 3598 CB GLN B 175 4.427 -11.375 -5.820 1.00 15.00 B C
+ATOM 3599 CG GLN B 175 3.015 -10.949 -6.187 1.00 15.00 B C
+ATOM 3600 CD GLN B 175 2.015 -11.245 -5.090 1.00 15.00 B C
+ATOM 3601 OE1 GLN B 175 1.660 -10.372 -4.293 1.00 15.00 B O
+ATOM 3602 NE2 GLN B 175 1.562 -12.486 -5.038 1.00 15.00 B N
+ATOM 3603 HE21 GLN B 175 1.889 -13.127 -5.703 1.00 15.00 B H
+ATOM 3604 HE22 GLN B 175 0.935 -12.725 -4.318 1.00 15.00 B H
+ATOM 3605 C GLN B 175 5.749 -10.086 -7.510 1.00 15.00 B C
+ATOM 3606 O GLN B 175 6.637 -9.441 -6.956 1.00 15.00 B O
+ATOM 3607 N SER B 176 5.083 -9.639 -8.559 1.00 15.00 B N
+ATOM 3608 HN SER B 176 4.394 -10.204 -8.966 1.00 15.00 B H
+ATOM 3609 CA SER B 176 5.345 -8.333 -9.139 1.00 15.00 B C
+ATOM 3610 CB SER B 176 4.877 -8.345 -10.591 1.00 15.00 B C
+ATOM 3611 OG SER B 176 3.971 -9.418 -10.807 1.00 15.00 B O
+ATOM 3612 HG SER B 176 3.883 -9.577 -11.752 1.00 15.00 B H
+ATOM 3613 C SER B 176 4.641 -7.218 -8.364 1.00 15.00 B C
+ATOM 3614 O SER B 176 3.769 -7.479 -7.533 1.00 15.00 B O
+ATOM 3615 N TYR B 177 5.036 -5.981 -8.633 1.00 15.00 B N
+ATOM 3616 HN TYR B 177 5.757 -5.844 -9.288 1.00 15.00 B H
+ATOM 3617 CA TYR B 177 4.447 -4.817 -7.984 1.00 15.00 B C
+ATOM 3618 CB TYR B 177 5.520 -3.746 -7.771 1.00 15.00 B C
+ATOM 3619 CG TYR B 177 6.146 -3.742 -6.396 1.00 15.00 B C
+ATOM 3620 CD1 TYR B 177 5.372 -3.535 -5.264 1.00 15.00 B C
+ATOM 3621 CD2 TYR B 177 7.513 -3.928 -6.229 1.00 15.00 B C
+ATOM 3622 CE1 TYR B 177 5.939 -3.515 -4.006 1.00 15.00 B C
+ATOM 3623 CE2 TYR B 177 8.089 -3.911 -4.971 1.00 15.00 B C
+ATOM 3624 CZ TYR B 177 7.294 -3.704 -3.862 1.00 15.00 B C
+ATOM 3625 OH TYR B 177 7.855 -3.681 -2.607 1.00 15.00 B O
+ATOM 3626 HH TYR B 177 7.289 -4.158 -1.988 1.00 15.00 B H
+ATOM 3627 C TYR B 177 3.332 -4.237 -8.850 1.00 15.00 B C
+ATOM 3628 O TYR B 177 3.441 -4.219 -10.068 1.00 15.00 B O
+ATOM 3629 N GLY B 178 2.262 -3.768 -8.220 1.00 15.00 B N
+ATOM 3630 HN GLY B 178 2.218 -3.816 -7.244 1.00 15.00 B H
+ATOM 3631 CA GLY B 178 1.159 -3.185 -8.969 1.00 15.00 B C
+ATOM 3632 C GLY B 178 1.223 -1.669 -8.968 1.00 15.00 B C
+ATOM 3633 O GLY B 178 0.327 -1.003 -8.443 1.00 15.00 B O
+ATOM 3634 N PHE B 179 2.275 -1.130 -9.575 1.00 15.00 B N
+ATOM 3635 HN PHE B 179 2.924 -1.723 -10.016 1.00 15.00 B H
+ATOM 3636 CA PHE B 179 2.493 0.314 -9.624 1.00 15.00 B C
+ATOM 3637 CB PHE B 179 3.945 0.630 -9.994 1.00 15.00 B C
+ATOM 3638 CG PHE B 179 4.949 0.267 -8.937 1.00 15.00 B C
+ATOM 3639 CD1 PHE B 179 4.609 0.301 -7.593 1.00 15.00 B C
+ATOM 3640 CD2 PHE B 179 6.237 -0.100 -9.289 1.00 15.00 B C
+ATOM 3641 CE1 PHE B 179 5.536 -0.025 -6.622 1.00 15.00 B C
+ATOM 3642 CE2 PHE B 179 7.168 -0.427 -8.323 1.00 15.00 B C
+ATOM 3643 CZ PHE B 179 6.818 -0.389 -6.987 1.00 15.00 B C
+ATOM 3644 C PHE B 179 1.551 1.030 -10.587 1.00 15.00 B C
+ATOM 3645 O PHE B 179 1.358 0.599 -11.726 1.00 15.00 B O
+ATOM 3646 N ARG B 180 0.978 2.132 -10.110 1.00 15.00 B N
+ATOM 3647 HN ARG B 180 1.186 2.411 -9.192 1.00 15.00 B H
+ATOM 3648 CA ARG B 180 0.063 2.958 -10.892 1.00 15.00 B C
+ATOM 3649 CB ARG B 180 -1.377 2.456 -10.763 1.00 15.00 B C
+ATOM 3650 CG ARG B 180 -1.916 1.732 -11.990 1.00 15.00 B C
+ATOM 3651 CD ARG B 180 -1.706 0.228 -11.892 1.00 15.00 B C
+ATOM 3652 NE ARG B 180 -1.764 -0.244 -10.512 1.00 15.00 B N
+ATOM 3653 HE ARG B 180 -0.914 -0.280 -10.016 1.00 15.00 B H
+ATOM 3654 CZ ARG B 180 -2.880 -0.628 -9.900 1.00 15.00 B C
+ATOM 3655 NH1 ARG B 180 -4.044 -0.612 -10.543 1.00 15.00 B N
+ATOM 3656 HH11 ARG B 180 -4.921 -0.909 -10.056 1.00 15.00 B H
+ATOM 3657 HH12 ARG B 180 -4.090 -0.300 -11.535 1.00 15.00 B H
+ATOM 3658 NH2 ARG B 180 -2.832 -1.005 -8.631 1.00 15.00 B N
+ATOM 3659 HH21 ARG B 180 -1.921 -1.000 -8.118 1.00 15.00 B H
+ATOM 3660 HH22 ARG B 180 -3.701 -1.307 -8.141 1.00 15.00 B H
+ATOM 3661 C ARG B 180 0.143 4.394 -10.380 1.00 15.00 B C
+ATOM 3662 O ARG B 180 0.246 4.613 -9.175 1.00 15.00 B O
+ATOM 3663 N PRO B 181 0.101 5.389 -11.279 1.00 15.00 B N
+ATOM 3664 CA PRO B 181 0.187 6.802 -10.889 1.00 15.00 B C
+ATOM 3665 CB PRO B 181 0.481 7.510 -12.213 1.00 15.00 B C
+ATOM 3666 CG PRO B 181 -0.123 6.631 -13.255 1.00 15.00 B C
+ATOM 3667 CD PRO B 181 -0.017 5.220 -12.740 1.00 15.00 B C
+ATOM 3668 C PRO B 181 -1.108 7.337 -10.275 1.00 15.00 B C
+ATOM 3669 O PRO B 181 -1.083 8.239 -9.441 1.00 15.00 B O
+ATOM 3670 N THR B 182 -2.232 6.765 -10.675 1.00 15.00 B N
+ATOM 3671 HN THR B 182 -2.192 6.030 -11.319 1.00 15.00 B H
+ATOM 3672 CA THR B 182 -3.532 7.199 -10.187 1.00 15.00 B C
+ATOM 3673 CB THR B 182 -4.580 7.056 -11.303 1.00 15.00 B C
+ATOM 3674 OG1 THR B 182 -4.281 5.884 -12.080 1.00 15.00 B O
+ATOM 3675 HG1 THR B 182 -4.968 5.225 -11.936 1.00 15.00 B H
+ATOM 3676 CG2 THR B 182 -4.560 8.277 -12.211 1.00 15.00 B C
+ATOM 3677 C THR B 182 -3.980 6.389 -8.973 1.00 15.00 B C
+ATOM 3678 O THR B 182 -5.077 5.836 -8.961 1.00 15.00 B O
+ATOM 3679 N TYR B 183 -3.135 6.327 -7.953 1.00 15.00 B N
+ATOM 3680 HN TYR B 183 -2.285 6.813 -8.002 1.00 15.00 B H
+ATOM 3681 CA TYR B 183 -3.454 5.572 -6.748 1.00 15.00 B C
+ATOM 3682 CB TYR B 183 -2.837 4.173 -6.807 1.00 15.00 B C
+ATOM 3683 CG TYR B 183 -3.788 3.110 -7.301 1.00 15.00 B C
+ATOM 3684 CD1 TYR B 183 -4.096 3.001 -8.649 1.00 15.00 B C
+ATOM 3685 CD2 TYR B 183 -4.380 2.218 -6.419 1.00 15.00 B C
+ATOM 3686 CE1 TYR B 183 -4.966 2.035 -9.107 1.00 15.00 B C
+ATOM 3687 CE2 TYR B 183 -5.252 1.248 -6.869 1.00 15.00 B C
+ATOM 3688 CZ TYR B 183 -5.541 1.160 -8.214 1.00 15.00 B C
+ATOM 3689 OH TYR B 183 -6.404 0.189 -8.670 1.00 15.00 B O
+ATOM 3690 HH TYR B 183 -7.302 0.403 -8.388 1.00 15.00 B H
+ATOM 3691 C TYR B 183 -2.980 6.294 -5.497 1.00 15.00 B C
+ATOM 3692 O TYR B 183 -2.378 7.366 -5.577 1.00 15.00 B O
+ATOM 3693 N GLY B 184 -3.259 5.695 -4.344 1.00 15.00 B N
+ATOM 3694 HN GLY B 184 -3.742 4.844 -4.353 1.00 15.00 B H
+ATOM 3695 CA GLY B 184 -2.856 6.277 -3.084 1.00 15.00 B C
+ATOM 3696 C GLY B 184 -1.355 6.243 -2.900 1.00 15.00 B C
+ATOM 3697 O GLY B 184 -0.696 5.300 -3.339 1.00 15.00 B O
+ATOM 3698 N VAL B 185 -0.821 7.259 -2.228 1.00 15.00 B N
+ATOM 3699 HN VAL B 185 -1.415 7.966 -1.891 1.00 15.00 B H
+ATOM 3700 CA VAL B 185 0.621 7.372 -1.987 1.00 15.00 B C
+ATOM 3701 CB VAL B 185 0.977 8.632 -1.167 1.00 15.00 B C
+ATOM 3702 CG1 VAL B 185 0.688 9.891 -1.969 1.00 15.00 B C
+ATOM 3703 CG2 VAL B 185 0.225 8.654 0.155 1.00 15.00 B C
+ATOM 3704 C VAL B 185 1.210 6.133 -1.309 1.00 15.00 B C
+ATOM 3705 O VAL B 185 2.401 5.853 -1.436 1.00 15.00 B O
+ATOM 3706 N GLY B 186 0.372 5.387 -0.600 1.00 15.00 B N
+ATOM 3707 HN GLY B 186 -0.569 5.650 -0.538 1.00 15.00 B H
+ATOM 3708 CA GLY B 186 0.838 4.195 0.078 1.00 15.00 B C
+ATOM 3709 C GLY B 186 1.086 3.037 -0.872 1.00 15.00 B C
+ATOM 3710 O GLY B 186 1.862 2.133 -0.570 1.00 15.00 B O
+ATOM 3711 N HIS B 187 0.445 3.068 -2.031 1.00 15.00 B N
+ATOM 3712 HN HIS B 187 -0.135 3.835 -2.244 1.00 15.00 B H
+ATOM 3713 CA HIS B 187 0.595 1.996 -3.010 1.00 15.00 B C
+ATOM 3714 CB HIS B 187 -0.773 1.565 -3.567 1.00 15.00 B C
+ATOM 3715 CG HIS B 187 -1.900 1.555 -2.570 1.00 15.00 B C
+ATOM 3716 ND1 HIS B 187 -2.991 2.376 -2.725 1.00 15.00 B N
+ATOM 3717 CD2 HIS B 187 -2.061 0.809 -1.443 1.00 15.00 B C
+ATOM 3718 CE1 HIS B 187 -3.788 2.120 -1.705 1.00 15.00 B C
+ATOM 3719 NE2 HIS B 187 -3.270 1.182 -0.902 1.00 15.00 B N
+ATOM 3720 HE2 HIS B 187 -3.679 0.830 -0.077 1.00 15.00 B H
+ATOM 3721 C HIS B 187 1.505 2.428 -4.158 1.00 15.00 B C
+ATOM 3722 O HIS B 187 1.760 1.658 -5.085 1.00 15.00 B O
+ATOM 3723 N GLN B 188 2.002 3.656 -4.077 1.00 15.00 B N
+ATOM 3724 HN GLN B 188 1.785 4.204 -3.295 1.00 15.00 B H
+ATOM 3725 CA GLN B 188 2.865 4.216 -5.111 1.00 15.00 B C
+ATOM 3726 CB GLN B 188 2.810 5.741 -5.068 1.00 15.00 B C
+ATOM 3727 CG GLN B 188 1.440 6.312 -5.384 1.00 15.00 B C
+ATOM 3728 CD GLN B 188 1.441 7.822 -5.411 1.00 15.00 B C
+ATOM 3729 OE1 GLN B 188 2.226 8.467 -4.715 1.00 15.00 B O
+ATOM 3730 NE2 GLN B 188 0.567 8.400 -6.213 1.00 15.00 B N
+ATOM 3731 HE21 GLN B 188 -0.032 7.829 -6.735 1.00 15.00 B H
+ATOM 3732 HE22 GLN B 188 0.565 9.382 -6.264 1.00 15.00 B H
+ATOM 3733 C GLN B 188 4.310 3.734 -4.990 1.00 15.00 B C
+ATOM 3734 O GLN B 188 4.748 3.320 -3.912 1.00 15.00 B O
+ATOM 3735 N PRO B 189 5.062 3.778 -6.108 1.00 15.00 B N
+ATOM 3736 CA PRO B 189 6.464 3.354 -6.146 1.00 15.00 B C
+ATOM 3737 CB PRO B 189 6.771 3.279 -7.642 1.00 15.00 B C
+ATOM 3738 CG PRO B 189 5.850 4.272 -8.255 1.00 15.00 B C
+ATOM 3739 CD PRO B 189 4.593 4.234 -7.430 1.00 15.00 B C
+ATOM 3740 C PRO B 189 7.401 4.356 -5.481 1.00 15.00 B C
+ATOM 3741 O PRO B 189 7.419 5.544 -5.818 1.00 15.00 B O
+ATOM 3742 N TYR B 190 8.173 3.863 -4.533 1.00 15.00 B N
+ATOM 3743 HN TYR B 190 8.097 2.908 -4.306 1.00 15.00 B H
+ATOM 3744 CA TYR B 190 9.130 4.678 -3.817 1.00 15.00 B C
+ATOM 3745 CB TYR B 190 8.725 4.823 -2.347 1.00 15.00 B C
+ATOM 3746 CG TYR B 190 7.789 5.980 -2.082 1.00 15.00 B C
+ATOM 3747 CD1 TYR B 190 6.460 5.933 -2.480 1.00 15.00 B C
+ATOM 3748 CD2 TYR B 190 8.239 7.124 -1.440 1.00 15.00 B C
+ATOM 3749 CE1 TYR B 190 5.606 6.994 -2.248 1.00 15.00 B C
+ATOM 3750 CE2 TYR B 190 7.392 8.188 -1.203 1.00 15.00 B C
+ATOM 3751 CZ TYR B 190 6.078 8.120 -1.609 1.00 15.00 B C
+ATOM 3752 OH TYR B 190 5.235 9.181 -1.378 1.00 15.00 B O
+ATOM 3753 HH TYR B 190 4.358 8.851 -1.164 1.00 15.00 B H
+ATOM 3754 C TYR B 190 10.515 4.062 -3.922 1.00 15.00 B C
+ATOM 3755 O TYR B 190 10.741 2.942 -3.460 1.00 15.00 B O
+ATOM 3756 N ARG B 191 11.427 4.782 -4.559 1.00 15.00 B N
+ATOM 3757 HN ARG B 191 11.175 5.661 -4.917 1.00 15.00 B H
+ATOM 3758 CA ARG B 191 12.796 4.318 -4.715 1.00 15.00 B C
+ATOM 3759 CB ARG B 191 13.458 4.986 -5.922 1.00 15.00 B C
+ATOM 3760 CG ARG B 191 12.831 4.607 -7.254 1.00 15.00 B C
+ATOM 3761 CD ARG B 191 13.595 5.210 -8.421 1.00 15.00 B C
+ATOM 3762 NE ARG B 191 13.105 4.722 -9.711 1.00 15.00 B N
+ATOM 3763 HE ARG B 191 12.188 4.331 -9.733 1.00 15.00 B H
+ATOM 3764 CZ ARG B 191 13.804 4.774 -10.845 1.00 15.00 B C
+ATOM 3765 NH1 ARG B 191 15.030 5.295 -10.856 1.00 15.00 B N
+ATOM 3766 HH11 ARG B 191 15.450 5.664 -9.980 1.00 15.00 B H
+ATOM 3767 HH12 ARG B 191 15.580 5.335 -11.746 1.00 15.00 B H
+ATOM 3768 NH2 ARG B 191 13.277 4.304 -11.966 1.00 15.00 B N
+ATOM 3769 HH21 ARG B 191 12.302 3.889 -11.961 1.00 15.00 B H
+ATOM 3770 HH22 ARG B 191 13.817 4.341 -12.859 1.00 15.00 B H
+ATOM 3771 C ARG B 191 13.569 4.628 -3.443 1.00 15.00 B C
+ATOM 3772 O ARG B 191 13.614 5.778 -3.003 1.00 15.00 B O
+ATOM 3773 N VAL B 192 14.164 3.606 -2.849 1.00 15.00 B N
+ATOM 3774 HN VAL B 192 14.125 2.713 -3.264 1.00 15.00 B H
+ATOM 3775 CA VAL B 192 14.895 3.777 -1.605 1.00 15.00 B C
+ATOM 3776 CB VAL B 192 14.325 2.866 -0.493 1.00 15.00 B C
+ATOM 3777 CG1 VAL B 192 14.953 3.190 0.853 1.00 15.00 B C
+ATOM 3778 CG2 VAL B 192 12.810 2.980 -0.418 1.00 15.00 B C
+ATOM 3779 C VAL B 192 16.385 3.496 -1.768 1.00 15.00 B C
+ATOM 3780 O VAL B 192 16.785 2.471 -2.327 1.00 15.00 B O
+ATOM 3781 N VAL B 193 17.192 4.430 -1.289 1.00 15.00 B N
+ATOM 3782 HN VAL B 193 16.794 5.237 -0.886 1.00 15.00 B H
+ATOM 3783 CA VAL B 193 18.638 4.314 -1.323 1.00 15.00 B C
+ATOM 3784 CB VAL B 193 19.290 5.470 -2.117 1.00 15.00 B C
+ATOM 3785 CG1 VAL B 193 20.807 5.434 -1.988 1.00 15.00 B C
+ATOM 3786 CG2 VAL B 193 18.882 5.407 -3.581 1.00 15.00 B C
+ATOM 3787 C VAL B 193 19.155 4.325 0.112 1.00 15.00 B C
+ATOM 3788 O VAL B 193 19.110 5.353 0.791 1.00 15.00 B O
+ATOM 3789 N VAL B 194 19.610 3.178 0.582 1.00 15.00 B N
+ATOM 3790 HN VAL B 194 19.626 2.390 -0.006 1.00 15.00 B H
+ATOM 3791 CA VAL B 194 20.114 3.066 1.940 1.00 15.00 B C
+ATOM 3792 CB VAL B 194 19.854 1.665 2.537 1.00 15.00 B C
+ATOM 3793 CG1 VAL B 194 20.391 1.573 3.959 1.00 15.00 B C
+ATOM 3794 CG2 VAL B 194 18.368 1.348 2.511 1.00 15.00 B C
+ATOM 3795 C VAL B 194 21.601 3.375 1.978 1.00 15.00 B C
+ATOM 3796 O VAL B 194 22.375 2.828 1.196 1.00 15.00 B O
+ATOM 3797 N LEU B 195 21.986 4.273 2.871 1.00 15.00 B N
+ATOM 3798 HN LEU B 195 21.312 4.689 3.454 1.00 15.00 B H
+ATOM 3799 CA LEU B 195 23.378 4.655 3.020 1.00 15.00 B C
+ATOM 3800 CB LEU B 195 23.548 6.170 2.862 1.00 15.00 B C
+ATOM 3801 CG LEU B 195 23.475 6.712 1.432 1.00 15.00 B C
+ATOM 3802 CD1 LEU B 195 23.583 8.228 1.430 1.00 15.00 B C
+ATOM 3803 CD2 LEU B 195 24.569 6.100 0.572 1.00 15.00 B C
+ATOM 3804 C LEU B 195 23.908 4.201 4.371 1.00 15.00 B C
+ATOM 3805 O LEU B 195 23.579 4.783 5.405 1.00 15.00 B O
+ATOM 3806 N SER B 196 24.705 3.145 4.358 1.00 15.00 B N
+ATOM 3807 HN SER B 196 24.913 2.716 3.497 1.00 15.00 B H
+ATOM 3808 CA SER B 196 25.288 2.612 5.581 1.00 15.00 B C
+ATOM 3809 CB SER B 196 25.447 1.095 5.466 1.00 15.00 B C
+ATOM 3810 OG SER B 196 24.374 0.522 4.740 1.00 15.00 B O
+ATOM 3811 HG SER B 196 23.931 1.206 4.229 1.00 15.00 B H
+ATOM 3812 C SER B 196 26.653 3.243 5.824 1.00 15.00 B C
+ATOM 3813 O SER B 196 27.470 3.321 4.905 1.00 15.00 B O
+ATOM 3814 N PHE B 197 26.898 3.696 7.047 1.00 15.00 B N
+ATOM 3815 HN PHE B 197 26.212 3.602 7.744 1.00 15.00 B H
+ATOM 3816 CA PHE B 197 28.177 4.308 7.383 1.00 15.00 B C
+ATOM 3817 CB PHE B 197 28.067 5.165 8.652 1.00 15.00 B C
+ATOM 3818 CG PHE B 197 27.124 6.335 8.542 1.00 15.00 B C
+ATOM 3819 CD1 PHE B 197 26.713 6.809 7.306 1.00 15.00 B C
+ATOM 3820 CD2 PHE B 197 26.648 6.962 9.682 1.00 15.00 B C
+ATOM 3821 CE1 PHE B 197 25.847 7.882 7.210 1.00 15.00 B C
+ATOM 3822 CE2 PHE B 197 25.782 8.036 9.594 1.00 15.00 B C
+ATOM 3823 CZ PHE B 197 25.380 8.498 8.355 1.00 15.00 B C
+ATOM 3824 C PHE B 197 29.231 3.224 7.568 1.00 15.00 B C
+ATOM 3825 O PHE B 197 29.007 2.250 8.286 1.00 15.00 B O
+ATOM 3826 N GLU B 198 30.366 3.387 6.909 1.00 15.00 B N
+ATOM 3827 HN GLU B 198 30.488 4.184 6.354 1.00 15.00 B H
+ATOM 3828 CA GLU B 198 31.448 2.414 6.998 1.00 15.00 B C
+ATOM 3829 CB GLU B 198 32.258 2.420 5.702 1.00 15.00 B C
+ATOM 3830 CG GLU B 198 31.951 1.269 4.763 1.00 15.00 B C
+ATOM 3831 CD GLU B 198 32.810 0.053 5.044 1.00 15.00 B C
+ATOM 3832 OE1 GLU B 198 32.913 -0.341 6.223 1.00 15.00 B O
+ATOM 3833 OE2 GLU B 198 33.377 -0.510 4.082 1.00 15.00 B O
+ATOM 3834 C GLU B 198 32.360 2.711 8.183 1.00 15.00 B C
+ATOM 3835 O GLU B 198 32.930 3.802 8.280 1.00 15.00 B O
+END
diff --git a/modules/mol/alg/tests/testfiles/mdl_different_chain_ref.pdb b/modules/mol/alg/tests/testfiles/mdl_different_chain_ref.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..c843e2bfe0b755672025698660e1da591d43e776
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/mdl_different_chain_ref.pdb
@@ -0,0 +1,6698 @@
+ATOM 1 N SER A 19 127.048 127.424 142.133 1.00 64.38 N
+ATOM 2 CA SER A 19 125.848 127.462 141.307 1.00 64.38 C
+ATOM 3 C SER A 19 126.194 127.740 139.850 1.00 64.38 C
+ATOM 4 O SER A 19 125.818 128.775 139.302 1.00 64.38 O
+ATOM 5 CB SER A 19 124.872 128.519 141.826 1.00 64.38 C
+ATOM 6 OG SER A 19 123.603 128.388 141.209 1.00 64.38 O
+ATOM 7 N THR A 20 126.914 126.810 139.225 1.00 63.39 N
+ATOM 8 CA THR A 20 127.289 126.957 137.826 1.00 63.39 C
+ATOM 9 C THR A 20 126.067 126.839 136.928 1.00 63.39 C
+ATOM 10 O THR A 20 124.993 126.419 137.367 1.00 63.39 O
+ATOM 11 CB THR A 20 128.330 125.905 137.437 1.00 63.39 C
+ATOM 12 OG1 THR A 20 128.433 125.838 136.009 1.00 63.39 O
+ATOM 13 CG2 THR A 20 127.940 124.540 137.977 1.00 63.39 C
+ATOM 14 N ILE A 21 126.240 127.220 135.664 1.00 62.59 N
+ATOM 15 CA ILE A 21 125.162 127.209 134.681 1.00 62.59 C
+ATOM 16 C ILE A 21 124.657 125.783 134.499 1.00 62.59 C
+ATOM 17 O ILE A 21 123.475 125.561 134.206 1.00 62.59 O
+ATOM 18 CB ILE A 21 125.631 127.812 133.342 1.00 62.59 C
+ATOM 19 CG1 ILE A 21 126.119 129.249 133.537 1.00 62.59 C
+ATOM 20 CG2 ILE A 21 124.515 127.784 132.309 1.00 62.59 C
+ATOM 21 CD1 ILE A 21 125.242 130.086 134.441 1.00 62.59 C
+ATOM 22 N GLU A 22 125.548 124.807 134.688 1.00 63.86 N
+ATOM 23 CA GLU A 22 125.171 123.411 134.494 1.00 63.86 C
+ATOM 24 C GLU A 22 124.063 122.990 135.453 1.00 63.86 C
+ATOM 25 O GLU A 22 123.086 122.356 135.038 1.00 63.86 O
+ATOM 26 CB GLU A 22 126.396 122.512 134.660 1.00 63.86 C
+ATOM 27 CG GLU A 22 127.205 122.310 133.384 1.00 63.86 C
+ATOM 28 CD GLU A 22 126.648 121.215 132.491 1.00 63.86 C
+ATOM 29 OE1 GLU A 22 125.412 121.139 132.326 1.00 63.86 O
+ATOM 30 OE2 GLU A 22 127.452 120.427 131.950 1.00 63.86 O
+ATOM 31 N GLU A 23 124.187 123.342 136.734 1.00 63.79 N
+ATOM 32 CA GLU A 23 123.158 123.005 137.711 1.00 63.79 C
+ATOM 33 C GLU A 23 121.840 123.724 137.457 1.00 63.79 C
+ATOM 34 O GLU A 23 120.773 123.114 137.619 1.00 63.79 O
+ATOM 35 CB GLU A 23 123.649 123.320 139.126 1.00 63.79 C
+ATOM 36 CG GLU A 23 125.086 122.898 139.415 1.00 63.79 C
+ATOM 37 CD GLU A 23 125.401 121.470 139.000 1.00 63.79 C
+ATOM 38 OE1 GLU A 23 126.576 121.197 138.677 1.00 63.79 O
+ATOM 39 OE2 GLU A 23 124.495 120.609 139.033 1.00 63.79 O
+ATOM 40 N GLN A 24 121.892 125.005 137.053 1.00 61.68 N
+ATOM 41 CA GLN A 24 120.666 125.782 136.686 1.00 61.68 C
+ATOM 42 C GLN A 24 119.951 125.141 135.502 1.00 61.68 C
+ATOM 43 O GLN A 24 118.713 125.067 135.531 1.00 61.68 O
+ATOM 44 CB GLN A 24 120.978 127.214 136.263 1.00 61.68 C
+ATOM 45 CG GLN A 24 122.346 127.703 136.713 1.00 61.68 C
+ATOM 46 CD GLN A 24 122.280 128.896 137.634 1.00 61.68 C
+ATOM 47 OE1 GLN A 24 121.406 129.750 137.518 1.00 61.68 O
+ATOM 48 NE2 GLN A 24 123.221 128.968 138.560 1.00 61.68 N
+ATOM 49 N ALA A 25 120.699 124.687 134.520 1.00 59.10 N
+ATOM 50 CA ALA A 25 120.102 123.997 133.384 1.00 59.10 C
+ATOM 51 C ALA A 25 119.534 122.647 133.796 1.00 59.10 C
+ATOM 52 O ALA A 25 118.448 122.263 133.349 1.00 59.10 O
+ATOM 53 CB ALA A 25 121.134 123.830 132.269 1.00 59.10 C
+ATOM 54 N LYS A 26 120.248 121.915 134.654 1.00 59.60 N
+ATOM 55 CA LYS A 26 119.786 120.601 135.089 1.00 59.60 C
+ATOM 56 C LYS A 26 118.455 120.698 135.826 1.00 59.60 C
+ATOM 57 O LYS A 26 117.496 119.975 135.516 1.00 59.60 O
+ATOM 58 CB LYS A 26 120.850 119.953 135.976 1.00 59.60 C
+ATOM 59 CG LYS A 26 121.017 118.461 135.768 1.00 59.60 C
+ATOM 60 CD LYS A 26 121.696 117.814 136.964 1.00 59.60 C
+ATOM 61 CE LYS A 26 123.191 118.088 136.966 1.00 59.60 C
+ATOM 62 NZ LYS A 26 123.757 118.119 135.589 1.00 59.60 N
+ATOM 63 N THR A 27 118.380 121.590 136.814 1.00 56.04 N
+ATOM 64 CA THR A 27 117.154 121.726 137.595 1.00 56.04 C
+ATOM 65 C THR A 27 116.006 122.225 136.724 1.00 56.04 C
+ATOM 66 O THR A 27 114.866 121.739 136.828 1.00 56.04 O
+ATOM 67 CB THR A 27 117.397 122.662 138.779 1.00 56.04 C
+ATOM 68 OG1 THR A 27 118.151 121.971 139.781 1.00 56.04 O
+ATOM 69 CG2 THR A 27 116.081 123.117 139.384 1.00 56.04 C
+ATOM 70 N PHE A 28 116.291 123.187 135.842 1.00 54.61 N
+ATOM 71 CA PHE A 28 115.262 123.690 134.945 1.00 54.61 C
+ATOM 72 C PHE A 28 114.734 122.586 134.041 1.00 54.61 C
+ATOM 73 O PHE A 28 113.527 122.503 133.790 1.00 54.61 O
+ATOM 74 CB PHE A 28 115.814 124.848 134.114 1.00 54.61 C
+ATOM 75 CG PHE A 28 114.971 125.194 132.929 1.00 54.61 C
+ATOM 76 CD1 PHE A 28 113.815 125.936 133.079 1.00 54.61 C
+ATOM 77 CD2 PHE A 28 115.331 124.776 131.663 1.00 54.61 C
+ATOM 78 CE1 PHE A 28 113.036 126.250 131.990 1.00 54.61 C
+ATOM 79 CE2 PHE A 28 114.555 125.086 130.574 1.00 54.61 C
+ATOM 80 CZ PHE A 28 113.406 125.825 130.736 1.00 54.61 C
+ATOM 81 N LEU A 29 115.624 121.727 133.543 1.00 55.07 N
+ATOM 82 CA LEU A 29 115.192 120.637 132.677 1.00 55.07 C
+ATOM 83 C LEU A 29 114.360 119.619 133.443 1.00 55.07 C
+ATOM 84 O LEU A 29 113.397 119.067 132.899 1.00 55.07 O
+ATOM 85 CB LEU A 29 116.402 119.969 132.029 1.00 55.07 C
+ATOM 86 CG LEU A 29 116.998 120.762 130.868 1.00 55.07 C
+ATOM 87 CD1 LEU A 29 118.421 120.317 130.579 1.00 55.07 C
+ATOM 88 CD2 LEU A 29 116.121 120.638 129.638 1.00 55.07 C
+ATOM 89 N ASP A 30 114.715 119.351 134.701 1.00 55.84 N
+ATOM 90 CA ASP A 30 113.893 118.460 135.517 1.00 55.84 C
+ATOM 91 C ASP A 30 112.472 119.000 135.654 1.00 55.84 C
+ATOM 92 O ASP A 30 111.487 118.274 135.439 1.00 55.84 O
+ATOM 93 CB ASP A 30 114.529 118.271 136.894 1.00 55.84 C
+ATOM 94 CG ASP A 30 115.639 117.245 136.886 1.00 55.84 C
+ATOM 95 OD1 ASP A 30 116.103 116.877 135.787 1.00 55.84 O
+ATOM 96 OD2 ASP A 30 116.051 116.807 137.980 1.00 55.84 O
+ATOM 97 N LYS A 31 112.307 120.237 136.114 1.00 53.06 N
+ATOM 98 CA LYS A 31 110.949 120.841 136.140 1.00 53.06 C
+ATOM 99 C LYS A 31 110.287 120.742 134.769 1.00 53.06 C
+ATOM 100 O LYS A 31 109.153 120.290 134.704 1.00 53.06 O
+ATOM 101 CB LYS A 31 110.994 122.325 136.494 1.00 53.06 C
+ATOM 102 CG LYS A 31 109.650 122.985 136.738 1.00 53.06 C
+ATOM 103 CD LYS A 31 109.730 124.141 137.694 1.00 53.06 C
+ATOM 104 CE LYS A 31 108.629 124.136 138.731 1.00 53.06 C
+ATOM 105 NZ LYS A 31 107.923 122.835 138.769 1.00 53.06 N
+ATOM 106 N PHE A 32 110.951 121.192 133.722 1.00 51.64 N
+ATOM 107 CA PHE A 32 110.301 121.199 132.419 1.00 51.64 C
+ATOM 108 C PHE A 32 109.787 119.818 132.060 1.00 51.64 C
+ATOM 109 O PHE A 32 108.675 119.681 131.545 1.00 51.64 O
+ATOM 110 CB PHE A 32 111.264 121.695 131.342 1.00 51.64 C
+ATOM 111 CG PHE A 32 110.834 121.347 129.947 1.00 51.64 C
+ATOM 112 CD1 PHE A 32 109.866 122.094 129.303 1.00 51.64 C
+ATOM 113 CD2 PHE A 32 111.386 120.267 129.284 1.00 51.64 C
+ATOM 114 CE1 PHE A 32 109.462 121.775 128.025 1.00 51.64 C
+ATOM 115 CE2 PHE A 32 110.982 119.943 128.007 1.00 51.64 C
+ATOM 116 CZ PHE A 32 110.021 120.699 127.377 1.00 51.64 C
+ATOM 117 N ASN A 33 110.590 118.783 132.308 1.00 52.12 N
+ATOM 118 CA ASN A 33 110.162 117.428 131.991 1.00 52.12 C
+ATOM 119 C ASN A 33 108.941 117.038 132.808 1.00 52.12 C
+ATOM 120 O ASN A 33 107.968 116.489 132.270 1.00 52.12 O
+ATOM 121 CB ASN A 33 111.306 116.446 132.238 1.00 52.12 C
+ATOM 122 CG ASN A 33 112.429 116.594 131.232 1.00 52.12 C
+ATOM 123 OD1 ASN A 33 112.189 116.761 130.037 1.00 52.12 O
+ATOM 124 ND2 ASN A 33 113.663 116.534 131.713 1.00 52.12 N
+ATOM 125 N AHIS A 34 108.972 117.338 134.107 0.50 53.20 N
+ATOM 125 N BHIS A 34 108.985 117.308 134.113 0.50 53.20 N
+ATOM 126 CA AHIS A 34 107.860 116.900 134.996 0.50 53.20 C
+ATOM 126 CA BHIS A 34 107.861 116.890 134.991 0.50 53.20 C
+ATOM 127 C AHIS A 34 106.562 117.629 134.648 0.50 53.20 C
+ATOM 127 C BHIS A 34 106.570 117.600 134.579 0.50 53.20 C
+ATOM 128 O AHIS A 34 105.539 117.212 135.203 0.50 53.20 O
+ATOM 128 O BHIS A 34 105.528 116.929 134.591 0.50 53.20 O
+ATOM 129 CB AHIS A 34 108.250 117.051 136.463 0.50 53.20 C
+ATOM 129 CB BHIS A 34 108.163 117.150 136.463 0.50 53.20 C
+ATOM 130 CG AHIS A 34 109.294 116.066 136.893 0.50 53.20 C
+ATOM 130 CG BHIS A 34 106.922 117.220 137.298 0.50 53.20 C
+ATOM 131 ND1AHIS A 34 109.370 115.527 138.150 0.50 53.20 N
+ATOM 131 ND1BHIS A 34 106.318 116.120 137.854 0.50 53.20 N
+ATOM 132 CD2AHIS A 34 110.308 115.522 136.164 0.50 53.20 C
+ATOM 132 CD2BHIS A 34 106.156 118.301 137.619 0.50 53.20 C
+ATOM 133 CE1AHIS A 34 110.398 114.684 138.199 0.50 53.20 C
+ATOM 133 CE1BHIS A 34 105.228 116.507 138.509 0.50 53.20 C
+ATOM 134 NE2AHIS A 34 110.996 114.668 136.980 0.50 53.20 N
+ATOM 134 NE2BHIS A 34 105.106 117.855 138.373 0.50 53.20 N
+ATOM 135 N GLU A 35 106.640 118.849 134.098 1.00 53.92 N
+ATOM 136 CA GLU A 35 105.383 119.437 133.628 1.00 53.92 C
+ATOM 137 C GLU A 35 104.999 118.994 132.218 1.00 53.92 C
+ATOM 138 O GLU A 35 103.800 118.847 131.919 1.00 53.92 O
+ATOM 139 CB GLU A 35 105.436 120.965 133.671 1.00 53.92 C
+ATOM 140 CG GLU A 35 105.338 121.550 135.062 1.00 53.92 C
+ATOM 141 CD GLU A 35 106.176 122.793 135.232 1.00 53.92 C
+ATOM 142 OE1 GLU A 35 106.862 122.903 136.264 1.00 53.92 O
+ATOM 143 OE2 GLU A 35 106.148 123.660 134.335 1.00 53.92 O
+ATOM 144 N ALA A 36 105.989 118.777 131.351 1.00 51.64 N
+ATOM 145 CA ALA A 36 105.710 118.433 129.965 1.00 51.64 C
+ATOM 146 C ALA A 36 105.060 117.066 129.854 1.00 51.64 C
+ATOM 147 O ALA A 36 104.205 116.859 128.989 1.00 51.64 O
+ATOM 148 CB ALA A 36 106.996 118.484 129.142 1.00 51.64 C
+ATOM 149 N GLU A 37 105.451 116.115 130.710 1.00 53.38 N
+ATOM 150 CA GLU A 37 104.799 114.807 130.672 1.00 53.38 C
+ATOM 151 C GLU A 37 103.293 114.939 130.870 1.00 53.38 C
+ATOM 152 O GLU A 37 102.503 114.421 130.072 1.00 53.38 O
+ATOM 153 CB GLU A 37 105.397 113.864 131.716 1.00 53.38 C
+ATOM 154 CG GLU A 37 106.906 113.772 131.703 1.00 53.38 C
+ATOM 155 CD GLU A 37 107.403 112.340 131.739 1.00 53.38 C
+ATOM 156 OE1 GLU A 37 107.969 111.930 132.774 1.00 53.38 O
+ATOM 157 OE2 GLU A 37 107.227 111.624 130.731 1.00 53.38 O
+ATOM 158 N ASP A 38 102.877 115.637 131.921 1.00 51.73 N
+ATOM 159 CA ASP A 38 101.430 115.805 132.198 1.00 51.73 C
+ATOM 160 C ASP A 38 100.760 116.547 131.055 1.00 51.73 C
+ATOM 161 O ASP A 38 99.739 116.053 130.567 1.00 51.73 O
+ATOM 162 CB ASP A 38 101.176 116.574 133.487 1.00 51.73 C
+ATOM 163 CG ASP A 38 99.811 116.309 134.097 1.00 51.73 C
+ATOM 164 OD1 ASP A 38 98.842 116.143 133.328 1.00 51.73 O
+ATOM 165 OD2 ASP A 38 99.728 116.273 135.339 1.00 51.73 O
+ATOM 166 N LEU A 39 101.314 117.676 130.632 1.00 51.64 N
+ATOM 167 CA LEU A 39 100.625 118.472 129.617 1.00 51.64 C
+ATOM 168 C LEU A 39 100.502 117.715 128.297 1.00 51.64 C
+ATOM 169 O LEU A 39 99.440 117.733 127.657 1.00 51.64 O
+ATOM 170 CB LEU A 39 101.341 119.806 129.423 1.00 51.64 C
+ATOM 171 CG LEU A 39 100.968 120.852 130.474 1.00 51.64 C
+ATOM 172 CD1 LEU A 39 101.880 122.057 130.390 1.00 51.64 C
+ATOM 173 CD2 LEU A 39 99.520 121.269 130.319 1.00 51.64 C
+ATOM 174 N PHE A 40 101.569 117.029 127.881 1.00 51.64 N
+ATOM 175 CA PHE A 40 101.513 116.243 126.657 1.00 51.64 C
+ATOM 176 C PHE A 40 100.556 115.069 126.796 1.00 51.64 C
+ATOM 177 O PHE A 40 99.891 114.697 125.827 1.00 51.64 O
+ATOM 178 CB PHE A 40 102.910 115.754 126.279 1.00 51.64 C
+ATOM 179 CG PHE A 40 102.975 115.107 124.927 1.00 51.64 C
+ATOM 180 CD1 PHE A 40 102.879 115.866 123.776 1.00 51.64 C
+ATOM 181 CD2 PHE A 40 103.131 113.738 124.806 1.00 51.64 C
+ATOM 182 CE1 PHE A 40 102.937 115.273 122.532 1.00 51.64 C
+ATOM 183 CE2 PHE A 40 103.189 113.140 123.564 1.00 51.64 C
+ATOM 184 CZ PHE A 40 103.091 113.909 122.427 1.00 51.64 C
+ATOM 185 N TYR A 41 100.473 114.465 127.986 1.00 51.64 N
+ATOM 186 CA TYR A 41 99.507 113.391 128.180 1.00 51.64 C
+ATOM 187 C TYR A 41 98.084 113.902 128.016 1.00 51.64 C
+ATOM 188 O TYR A 41 97.253 113.246 127.378 1.00 51.64 O
+ATOM 189 CB TYR A 41 99.681 112.750 129.553 1.00 51.64 C
+ATOM 190 CG TYR A 41 98.968 111.423 129.682 1.00 51.64 C
+ATOM 191 CD1 TYR A 41 99.627 110.232 129.414 1.00 51.64 C
+ATOM 192 CD2 TYR A 41 97.632 111.362 130.049 1.00 51.64 C
+ATOM 193 CE1 TYR A 41 98.980 109.017 129.523 1.00 51.64 C
+ATOM 194 CE2 TYR A 41 96.976 110.153 130.158 1.00 51.64 C
+ATOM 195 CZ TYR A 41 97.654 108.984 129.895 1.00 51.64 C
+ATOM 196 OH TYR A 41 97.004 107.777 130.004 1.00 51.64 O
+ATOM 197 N GLN A 42 97.785 115.071 128.586 1.00 51.64 N
+ATOM 198 CA GLN A 42 96.448 115.639 128.429 1.00 51.64 C
+ATOM 199 C GLN A 42 96.143 115.916 126.962 1.00 51.64 C
+ATOM 200 O GLN A 42 95.065 115.568 126.459 1.00 51.64 O
+ATOM 201 CB GLN A 42 96.320 116.919 129.254 1.00 51.64 C
+ATOM 202 CG GLN A 42 96.111 116.685 130.735 1.00 51.64 C
+ATOM 203 CD GLN A 42 95.996 117.976 131.515 1.00 51.64 C
+ATOM 204 OE1 GLN A 42 95.469 118.970 131.018 1.00 51.64 O
+ATOM 205 NE2 GLN A 42 96.490 117.969 132.747 1.00 51.64 N
+ATOM 206 N SER A 43 97.093 116.533 126.254 1.00 51.64 N
+ATOM 207 CA SER A 43 96.874 116.845 124.844 1.00 51.64 C
+ATOM 208 C SER A 43 96.687 115.579 124.016 1.00 51.64 C
+ATOM 209 O SER A 43 95.807 115.518 123.148 1.00 51.64 O
+ATOM 210 CB SER A 43 98.037 117.672 124.303 1.00 51.64 C
+ATOM 211 OG SER A 43 98.091 117.603 122.889 1.00 51.64 O
+ATOM 212 N SER A 44 97.504 114.556 124.274 1.00 51.64 N
+ATOM 213 CA SER A 44 97.412 113.312 123.520 1.00 51.64 C
+ATOM 214 C SER A 44 96.105 112.588 123.801 1.00 51.64 C
+ATOM 215 O SER A 44 95.503 112.015 122.889 1.00 51.64 O
+ATOM 216 CB SER A 44 98.605 112.416 123.847 1.00 51.64 C
+ATOM 217 OG SER A 44 99.825 113.057 123.524 1.00 51.64 O
+ATOM 218 N LEU A 45 95.652 112.591 125.057 1.00 51.64 N
+ATOM 219 CA LEU A 45 94.375 111.964 125.374 1.00 51.64 C
+ATOM 220 C LEU A 45 93.227 112.688 124.688 1.00 51.64 C
+ATOM 221 O LEU A 45 92.305 112.050 124.165 1.00 51.64 O
+ATOM 222 CB LEU A 45 94.164 111.929 126.886 1.00 51.64 C
+ATOM 223 CG LEU A 45 93.070 110.983 127.380 1.00 51.64 C
+ATOM 224 CD1 LEU A 45 93.392 109.549 127.000 1.00 51.64 C
+ATOM 225 CD2 LEU A 45 92.887 111.112 128.882 1.00 51.64 C
+ATOM 226 N ALA A 46 93.267 114.023 124.670 1.00 51.64 N
+ATOM 227 CA ALA A 46 92.227 114.771 123.970 1.00 51.64 C
+ATOM 228 C ALA A 46 92.230 114.460 122.477 1.00 51.64 C
+ATOM 229 O ALA A 46 91.169 114.249 121.875 1.00 51.64 O
+ATOM 230 CB ALA A 46 92.407 116.268 124.209 1.00 51.64 C
+ATOM 231 N SER A 47 93.415 114.413 121.865 1.00 51.64 N
+ATOM 232 CA SER A 47 93.500 114.114 120.439 1.00 51.64 C
+ATOM 233 C SER A 47 93.018 112.700 120.139 1.00 51.64 C
+ATOM 234 O SER A 47 92.340 112.468 119.132 1.00 51.64 O
+ATOM 235 CB SER A 47 94.932 114.311 119.946 1.00 51.64 C
+ATOM 236 OG SER A 47 95.018 114.125 118.545 1.00 51.64 O
+ATOM 237 N TRP A 48 93.370 111.739 120.996 1.00 51.64 N
+ATOM 238 CA TRP A 48 92.914 110.366 120.813 1.00 51.64 C
+ATOM 239 C TRP A 48 91.400 110.268 120.925 1.00 51.64 C
+ATOM 240 O TRP A 48 90.752 109.575 120.129 1.00 51.64 O
+ATOM 241 CB TRP A 48 93.596 109.459 121.838 1.00 51.64 C
+ATOM 242 CG TRP A 48 92.891 108.168 122.081 1.00 51.64 C
+ATOM 243 CD1 TRP A 48 92.000 107.896 123.073 1.00 51.64 C
+ATOM 244 CD2 TRP A 48 93.022 106.965 121.317 1.00 51.64 C
+ATOM 245 NE1 TRP A 48 91.564 106.599 122.975 1.00 51.64 N
+ATOM 246 CE2 TRP A 48 92.177 106.006 121.904 1.00 51.64 C
+ATOM 247 CE3 TRP A 48 93.770 106.607 120.193 1.00 51.64 C
+ATOM 248 CZ2 TRP A 48 92.059 104.713 121.405 1.00 51.64 C
+ATOM 249 CZ3 TRP A 48 93.652 105.324 119.701 1.00 51.64 C
+ATOM 250 CH2 TRP A 48 92.803 104.392 120.305 1.00 51.64 C
+ATOM 251 N ASN A 49 90.815 110.957 121.908 1.00 52.32 N
+ATOM 252 CA ASN A 49 89.364 110.952 122.046 1.00 52.32 C
+ATOM 253 C ASN A 49 88.698 111.569 120.825 1.00 52.32 C
+ATOM 254 O ASN A 49 87.665 111.075 120.359 1.00 52.32 O
+ATOM 255 CB ASN A 49 88.953 111.691 123.318 1.00 52.32 C
+ATOM 256 CG ASN A 49 89.210 110.880 124.571 1.00 52.32 C
+ATOM 257 OD1 ASN A 49 89.161 109.652 124.550 1.00 52.32 O
+ATOM 258 ND2 ASN A 49 89.480 111.566 125.674 1.00 52.32 N
+ATOM 259 N TYR A 50 89.272 112.651 120.291 1.00 55.10 N
+ATOM 260 CA TYR A 50 88.720 113.241 119.075 1.00 55.10 C
+ATOM 261 C TYR A 50 88.811 112.273 117.902 1.00 55.10 C
+ATOM 262 O TYR A 50 87.859 112.132 117.126 1.00 55.10 O
+ATOM 263 CB TYR A 50 89.449 114.539 118.734 1.00 55.10 C
+ATOM 264 CG TYR A 50 89.237 114.991 117.305 1.00 55.10 C
+ATOM 265 CD1 TYR A 50 87.960 115.216 116.811 1.00 55.10 C
+ATOM 266 CD2 TYR A 50 90.309 115.163 116.443 1.00 55.10 C
+ATOM 267 CE1 TYR A 50 87.760 115.621 115.509 1.00 55.10 C
+ATOM 268 CE2 TYR A 50 90.118 115.568 115.139 1.00 55.10 C
+ATOM 269 CZ TYR A 50 88.842 115.794 114.677 1.00 55.10 C
+ATOM 270 OH TYR A 50 88.647 116.196 113.376 1.00 55.10 O
+ATOM 271 N ASN A 51 89.953 111.598 117.754 1.00 53.94 N
+ATOM 272 CA ASN A 51 90.138 110.697 116.623 1.00 53.94 C
+ATOM 273 C ASN A 51 89.243 109.470 116.729 1.00 53.94 C
+ATOM 274 O ASN A 51 88.899 108.868 115.707 1.00 53.94 O
+ATOM 275 CB ASN A 51 91.605 110.287 116.517 1.00 53.94 C
+ATOM 276 CG ASN A 51 92.493 111.423 116.049 1.00 53.94 C
+ATOM 277 OD1 ASN A 51 92.527 111.752 114.865 1.00 53.94 O
+ATOM 278 ND2 ASN A 51 93.213 112.032 116.981 1.00 53.94 N
+ATOM 279 N THR A 52 88.860 109.083 117.945 1.00 55.80 N
+ATOM 280 CA THR A 52 87.893 108.007 118.125 1.00 55.80 C
+ATOM 281 C THR A 52 86.455 108.522 118.133 1.00 55.80 C
+ATOM 282 O THR A 52 85.559 107.870 117.585 1.00 55.80 O
+ATOM 283 CB THR A 52 88.189 107.250 119.423 1.00 55.80 C
+ATOM 284 OG1 THR A 52 89.515 106.714 119.371 1.00 55.80 O
+ATOM 285 CG2 THR A 52 87.201 106.113 119.623 1.00 55.80 C
+ATOM 286 N ASN A 53 86.223 109.689 118.729 1.00 59.79 N
+ATOM 287 CA ASN A 53 84.904 110.315 118.825 1.00 59.79 C
+ATOM 288 C ASN A 53 84.952 111.635 118.061 1.00 59.79 C
+ATOM 289 O ASN A 53 85.515 112.617 118.553 1.00 59.79 O
+ATOM 290 CB ASN A 53 84.528 110.563 120.282 1.00 59.79 C
+ATOM 291 CG ASN A 53 83.459 109.627 120.798 1.00 59.79 C
+ATOM 292 OD1 ASN A 53 82.916 108.799 120.070 1.00 59.79 O
+ATOM 293 ND2 ASN A 53 83.153 109.768 122.086 1.00 59.79 N
+ATOM 294 N ILE A 54 84.354 111.675 116.872 1.00 59.67 N
+ATOM 295 CA ILE A 54 84.287 112.915 116.100 1.00 59.67 C
+ATOM 296 C ILE A 54 83.037 113.665 116.553 1.00 59.67 C
+ATOM 297 O ILE A 54 81.923 113.358 116.126 1.00 59.67 O
+ATOM 298 CB ILE A 54 84.280 112.656 114.593 1.00 59.67 C
+ATOM 299 CG1 ILE A 54 85.595 111.999 114.165 1.00 59.67 C
+ATOM 300 CG2 ILE A 54 84.060 113.956 113.833 1.00 59.67 C
+ATOM 301 CD1 ILE A 54 85.968 112.240 112.716 1.00 59.67 C
+ATOM 302 N THR A 55 83.219 114.650 117.432 1.00 61.71 N
+ATOM 303 CA THR A 55 82.123 115.438 117.975 1.00 61.71 C
+ATOM 304 C THR A 55 82.625 116.864 118.180 1.00 61.71 C
+ATOM 305 O THR A 55 83.805 117.163 117.968 1.00 61.71 O
+ATOM 306 CB THR A 55 81.600 114.825 119.283 1.00 61.71 C
+ATOM 307 OG1 THR A 55 81.631 113.397 119.187 1.00 61.71 O
+ATOM 308 CG2 THR A 55 80.160 115.250 119.547 1.00 61.71 C
+ATOM 309 N GLU A 56 81.726 117.755 118.596 1.00 62.16 N
+ATOM 310 CA GLU A 56 82.090 119.147 118.833 1.00 62.16 C
+ATOM 311 C GLU A 56 82.723 119.356 120.203 1.00 62.16 C
+ATOM 312 O GLU A 56 83.691 120.116 120.331 1.00 62.16 O
+ATOM 313 CB GLU A 56 80.859 120.045 118.684 1.00 62.16 C
+ATOM 314 CG GLU A 56 81.131 121.365 117.977 1.00 62.16 C
+ATOM 315 CD GLU A 56 81.627 121.182 116.555 1.00 62.16 C
+ATOM 316 OE1 GLU A 56 81.257 120.173 115.917 1.00 62.16 O
+ATOM 317 OE2 GLU A 56 82.387 122.048 116.074 1.00 62.16 O
+ATOM 318 N GLU A 57 82.197 118.696 121.236 1.00 61.51 N
+ATOM 319 CA GLU A 57 82.784 118.829 122.564 1.00 61.51 C
+ATOM 320 C GLU A 57 84.222 118.329 122.578 1.00 61.51 C
+ATOM 321 O GLU A 57 85.107 118.964 123.168 1.00 61.51 O
+ATOM 322 CB GLU A 57 81.940 118.070 123.588 1.00 61.51 C
+ATOM 323 CG GLU A 57 82.200 118.478 125.028 1.00 61.51 C
+ATOM 324 CD GLU A 57 82.339 119.979 125.191 1.00 61.51 C
+ATOM 325 OE1 GLU A 57 81.321 120.690 125.052 1.00 61.51 O
+ATOM 326 OE2 GLU A 57 83.465 120.448 125.457 1.00 61.51 O
+ATOM 327 N ASN A 58 84.479 117.198 121.918 1.00 59.73 N
+ATOM 328 CA ASN A 58 85.828 116.649 121.903 1.00 59.73 C
+ATOM 329 C ASN A 58 86.783 117.507 121.085 1.00 59.73 C
+ATOM 330 O ASN A 58 87.954 117.637 121.454 1.00 59.73 O
+ATOM 331 CB ASN A 58 85.808 115.215 121.383 1.00 59.73 C
+ATOM 332 CG ASN A 58 85.441 114.218 122.461 1.00 59.73 C
+ATOM 333 OD1 ASN A 58 85.117 114.595 123.585 1.00 59.73 O
+ATOM 334 ND2 ASN A 58 85.505 112.938 122.129 1.00 59.73 N
+ATOM 335 N VAL A 59 86.318 118.107 119.987 1.00 58.63 N
+ATOM 336 CA VAL A 59 87.204 118.982 119.225 1.00 58.63 C
+ATOM 337 C VAL A 59 87.514 120.248 120.018 1.00 58.63 C
+ATOM 338 O VAL A 59 88.643 120.753 119.983 1.00 58.63 O
+ATOM 339 CB VAL A 59 86.624 119.289 117.829 1.00 58.63 C
+ATOM 340 CG1 VAL A 59 85.509 120.312 117.887 1.00 58.63 C
+ATOM 341 CG2 VAL A 59 87.726 119.763 116.896 1.00 58.63 C
+ATOM 342 N GLN A 60 86.535 120.765 120.770 1.00 59.22 N
+ATOM 343 CA GLN A 60 86.812 121.908 121.636 1.00 59.22 C
+ATOM 344 C GLN A 60 87.823 121.550 122.720 1.00 59.22 C
+ATOM 345 O GLN A 60 88.741 122.329 123.007 1.00 59.22 O
+ATOM 346 CB GLN A 60 85.518 122.427 122.261 1.00 59.22 C
+ATOM 347 CG GLN A 60 84.543 123.024 121.263 1.00 59.22 C
+ATOM 348 CD GLN A 60 85.004 124.364 120.733 1.00 59.22 C
+ATOM 349 OE1 GLN A 60 85.364 124.491 119.563 1.00 59.22 O
+ATOM 350 NE2 GLN A 60 84.999 125.375 121.594 1.00 59.22 N
+ATOM 351 N ASN A 61 87.670 120.373 123.333 1.00 58.14 N
+ATOM 352 CA ASN A 61 88.622 119.942 124.354 1.00 58.14 C
+ATOM 353 C ASN A 61 90.019 119.769 123.771 1.00 58.14 C
+ATOM 354 O ASN A 61 91.015 120.168 124.389 1.00 58.14 O
+ATOM 355 CB ASN A 61 88.152 118.640 125.006 1.00 58.14 C
+ATOM 356 CG ASN A 61 86.875 118.805 125.817 1.00 58.14 C
+ATOM 357 OD1 ASN A 61 86.125 119.758 125.611 1.00 58.14 O
+ATOM 358 ND2 ASN A 61 86.613 117.874 126.727 1.00 58.14 N
+ATOM 359 N MET A 62 90.111 119.173 122.580 1.00 56.23 N
+ATOM 360 CA MET A 62 91.403 119.000 121.929 1.00 56.23 C
+ATOM 361 C MET A 62 92.049 120.344 121.627 1.00 56.23 C
+ATOM 362 O MET A 62 93.255 120.523 121.839 1.00 56.23 O
+ATOM 363 CB MET A 62 91.236 118.184 120.647 1.00 56.23 C
+ATOM 364 CG MET A 62 92.261 118.497 119.575 1.00 56.23 C
+ATOM 365 SD MET A 62 91.909 117.676 118.014 1.00 56.23 S
+ATOM 366 CE MET A 62 93.347 118.140 117.055 1.00 56.23 C
+ATOM 367 N ASN A 63 91.262 121.303 121.134 1.00 56.52 N
+ATOM 368 CA ASN A 63 91.808 122.622 120.839 1.00 56.52 C
+ATOM 369 C ASN A 63 92.293 123.314 122.106 1.00 56.52 C
+ATOM 370 O ASN A 63 93.354 123.950 122.105 1.00 56.52 O
+ATOM 371 CB ASN A 63 90.761 123.471 120.123 1.00 56.52 C
+ATOM 372 CG ASN A 63 90.628 123.114 118.658 1.00 56.52 C
+ATOM 373 OD1 ASN A 63 91.440 122.366 118.115 1.00 56.52 O
+ATOM 374 ND2 ASN A 63 89.600 123.647 118.009 1.00 56.52 N
+ATOM 375 N ASN A 64 91.535 123.197 123.199 1.00 56.16 N
+ATOM 376 CA ASN A 64 91.956 123.809 124.457 1.00 56.16 C
+ATOM 377 C ASN A 64 93.259 123.196 124.961 1.00 56.16 C
+ATOM 378 O ASN A 64 94.177 123.913 125.385 1.00 56.16 O
+ATOM 379 CB ASN A 64 90.851 123.663 125.502 1.00 56.16 C
+ATOM 380 CG ASN A 64 89.792 124.738 125.383 1.00 56.16 C
+ATOM 381 OD1 ASN A 64 90.067 125.849 124.931 1.00 56.16 O
+ATOM 382 ND2 ASN A 64 88.572 124.415 125.791 1.00 56.16 N
+ATOM 383 N ALA A 65 93.360 121.865 124.916 1.00 54.01 N
+ATOM 384 CA ALA A 65 94.581 121.203 125.364 1.00 54.01 C
+ATOM 385 C ALA A 65 95.771 121.591 124.496 1.00 54.01 C
+ATOM 386 O ALA A 65 96.872 121.835 125.009 1.00 54.01 O
+ATOM 387 CB ALA A 65 94.387 119.687 125.366 1.00 54.01 C
+ATOM 388 N GLY A 66 95.571 121.657 123.179 1.00 54.34 N
+ATOM 389 CA GLY A 66 96.652 122.061 122.296 1.00 54.34 C
+ATOM 390 C GLY A 66 97.100 123.488 122.537 1.00 54.34 C
+ATOM 391 O GLY A 66 98.297 123.786 122.507 1.00 54.34 O
+ATOM 392 N ASP A 67 96.147 124.392 122.775 1.00 54.90 N
+ATOM 393 CA ASP A 67 96.503 125.773 123.082 1.00 54.90 C
+ATOM 394 C ASP A 67 97.302 125.858 124.374 1.00 54.90 C
+ATOM 395 O ASP A 67 98.297 126.591 124.450 1.00 54.90 O
+ATOM 396 CB ASP A 67 95.244 126.634 123.169 1.00 54.90 C
+ATOM 397 CG ASP A 67 94.545 126.781 121.833 1.00 54.90 C
+ATOM 398 OD1 ASP A 67 95.083 126.285 120.822 1.00 54.90 O
+ATOM 399 OD2 ASP A 67 93.457 127.393 121.794 1.00 54.90 O
+ATOM 400 N LYS A 68 96.886 125.113 125.402 1.00 53.21 N
+ATOM 401 CA LYS A 68 97.634 125.112 126.656 1.00 53.21 C
+ATOM 402 C LYS A 68 99.050 124.587 126.452 1.00 53.21 C
+ATOM 403 O LYS A 68 100.019 125.164 126.965 1.00 53.21 O
+ATOM 404 CB LYS A 68 96.898 124.280 127.704 1.00 53.21 C
+ATOM 405 CG LYS A 68 97.149 124.720 129.135 1.00 53.21 C
+ATOM 406 CD LYS A 68 96.159 124.078 130.094 1.00 53.21 C
+ATOM 407 CE LYS A 68 94.732 124.519 129.807 1.00 53.21 C
+ATOM 408 NZ LYS A 68 94.652 125.949 129.394 1.00 53.21 N
+ATOM 409 N TRP A 69 99.187 123.495 125.696 1.00 51.64 N
+ATOM 410 CA TRP A 69 100.504 122.917 125.447 1.00 51.64 C
+ATOM 411 C TRP A 69 101.399 123.887 124.685 1.00 51.64 C
+ATOM 412 O TRP A 69 102.575 124.058 125.029 1.00 51.64 O
+ATOM 413 CB TRP A 69 100.345 121.598 124.689 1.00 51.64 C
+ATOM 414 CG TRP A 69 101.623 120.916 124.274 1.00 51.64 C
+ATOM 415 CD1 TRP A 69 101.924 120.441 123.032 1.00 51.64 C
+ATOM 416 CD2 TRP A 69 102.754 120.612 125.102 1.00 51.64 C
+ATOM 417 NE1 TRP A 69 103.171 119.871 123.031 1.00 51.64 N
+ATOM 418 CE2 TRP A 69 103.702 119.962 124.289 1.00 51.64 C
+ATOM 419 CE3 TRP A 69 103.060 120.831 126.447 1.00 51.64 C
+ATOM 420 CZ2 TRP A 69 104.931 119.535 124.776 1.00 51.64 C
+ATOM 421 CZ3 TRP A 69 104.280 120.404 126.926 1.00 51.64 C
+ATOM 422 CH2 TRP A 69 105.200 119.763 126.093 1.00 51.64 C
+ATOM 423 N SER A 70 100.856 124.545 123.658 1.00 51.64 N
+ATOM 424 CA SER A 70 101.649 125.496 122.884 1.00 51.64 C
+ATOM 425 C SER A 70 102.062 126.695 123.727 1.00 51.64 C
+ATOM 426 O SER A 70 103.202 127.167 123.630 1.00 51.64 O
+ATOM 427 CB SER A 70 100.870 125.949 121.651 1.00 51.64 C
+ATOM 428 OG SER A 70 100.832 124.929 120.670 1.00 51.64 O
+ATOM 429 N ALA A 71 101.150 127.209 124.558 1.00 51.66 N
+ATOM 430 CA ALA A 71 101.492 128.341 125.413 1.00 51.66 C
+ATOM 431 C ALA A 71 102.591 127.974 126.402 1.00 51.66 C
+ATOM 432 O ALA A 71 103.541 128.743 126.602 1.00 51.66 O
+ATOM 433 CB ALA A 71 100.249 128.837 126.150 1.00 51.66 C
+ATOM 434 N PHE A 72 102.482 126.798 127.027 1.00 51.64 N
+ATOM 435 CA PHE A 72 103.518 126.360 127.957 1.00 51.64 C
+ATOM 436 C PHE A 72 104.854 126.186 127.247 1.00 51.64 C
+ATOM 437 O PHE A 72 105.904 126.572 127.779 1.00 51.64 O
+ATOM 438 CB PHE A 72 103.091 125.058 128.632 1.00 51.64 C
+ATOM 439 CG PHE A 72 104.208 124.330 129.322 1.00 51.64 C
+ATOM 440 CD1 PHE A 72 104.573 124.664 130.611 1.00 51.64 C
+ATOM 441 CD2 PHE A 72 104.874 123.294 128.691 1.00 51.64 C
+ATOM 442 CE1 PHE A 72 105.590 123.992 131.251 1.00 51.64 C
+ATOM 443 CE2 PHE A 72 105.892 122.621 129.325 1.00 51.64 C
+ATOM 444 CZ PHE A 72 106.250 122.969 130.608 1.00 51.64 C
+ATOM 445 N LEU A 73 104.835 125.601 126.047 1.00 52.08 N
+ATOM 446 CA LEU A 73 106.071 125.404 125.300 1.00 52.08 C
+ATOM 447 C LEU A 73 106.724 126.735 124.957 1.00 52.08 C
+ATOM 448 O LEU A 73 107.942 126.891 125.100 1.00 52.08 O
+ATOM 449 CB LEU A 73 105.790 124.600 124.031 1.00 52.08 C
+ATOM 450 CG LEU A 73 106.986 123.928 123.357 1.00 52.08 C
+ATOM 451 CD1 LEU A 73 107.636 122.927 124.296 1.00 52.08 C
+ATOM 452 CD2 LEU A 73 106.554 123.253 122.065 1.00 52.08 C
+ATOM 453 N LYS A 74 105.929 127.711 124.511 1.00 52.28 N
+ATOM 454 CA LYS A 74 106.481 129.021 124.185 1.00 52.28 C
+ATOM 455 C LYS A 74 107.059 129.700 125.419 1.00 52.28 C
+ATOM 456 O LYS A 74 108.142 130.295 125.359 1.00 52.28 O
+ATOM 457 CB LYS A 74 105.409 129.899 123.541 1.00 52.28 C
+ATOM 458 CG LYS A 74 105.019 129.496 122.122 1.00 52.28 C
+ATOM 459 CD LYS A 74 106.164 128.820 121.381 1.00 52.28 C
+ATOM 460 CE LYS A 74 105.813 127.389 121.004 1.00 52.28 C
+ATOM 461 NZ LYS A 74 106.956 126.688 120.356 1.00 52.28 N
+ATOM 462 N GLU A 75 106.352 129.623 126.550 1.00 53.92 N
+ATOM 463 CA GLU A 75 106.850 130.255 127.768 1.00 53.92 C
+ATOM 464 C GLU A 75 108.164 129.629 128.221 1.00 53.92 C
+ATOM 465 O GLU A 75 109.112 130.340 128.580 1.00 53.92 O
+ATOM 466 CB GLU A 75 105.798 130.162 128.872 1.00 53.92 C
+ATOM 467 CG GLU A 75 106.304 130.559 130.246 1.00 53.92 C
+ATOM 468 CD GLU A 75 105.801 129.638 131.339 1.00 53.92 C
+ATOM 469 OE1 GLU A 75 104.585 129.661 131.625 1.00 53.92 O
+ATOM 470 OE2 GLU A 75 106.621 128.890 131.912 1.00 53.92 O
+ATOM 471 N GLN A 76 108.245 128.296 128.200 1.00 53.55 N
+ATOM 472 CA GLN A 76 109.478 127.632 128.609 1.00 53.55 C
+ATOM 473 C GLN A 76 110.617 127.929 127.640 1.00 53.55 C
+ATOM 474 O GLN A 76 111.762 128.117 128.064 1.00 53.55 O
+ATOM 475 CB GLN A 76 109.247 126.127 128.732 1.00 53.55 C
+ATOM 476 CG GLN A 76 108.347 125.740 129.890 1.00 53.55 C
+ATOM 477 CD GLN A 76 109.067 125.736 131.221 1.00 53.55 C
+ATOM 478 OE1 GLN A 76 110.133 125.139 131.359 1.00 53.55 O
+ATOM 479 NE2 GLN A 76 108.486 126.399 132.211 1.00 53.55 N
+ATOM 480 N SER A 77 110.324 127.975 126.337 1.00 54.08 N
+ATOM 481 CA SER A 77 111.354 128.310 125.359 1.00 54.08 C
+ATOM 482 C SER A 77 111.881 129.721 125.578 1.00 54.08 C
+ATOM 483 O SER A 77 113.086 129.968 125.459 1.00 54.08 O
+ATOM 484 CB SER A 77 110.800 128.158 123.943 1.00 54.08 C
+ATOM 485 OG SER A 77 111.748 128.571 122.977 1.00 54.08 O
+ATOM 486 N THR A 78 110.989 130.663 125.890 1.00 54.78 N
+ATOM 487 CA THR A 78 111.426 132.016 126.213 1.00 54.78 C
+ATOM 488 C THR A 78 112.293 132.029 127.465 1.00 54.78 C
+ATOM 489 O THR A 78 113.325 132.710 127.509 1.00 54.78 O
+ATOM 490 CB THR A 78 110.211 132.930 126.386 1.00 54.78 C
+ATOM 491 OG1 THR A 78 109.750 133.362 125.100 1.00 54.78 O
+ATOM 492 CG2 THR A 78 110.561 134.149 127.227 1.00 54.78 C
+ATOM 493 N LEU A 79 111.904 131.269 128.489 1.00 55.78 N
+ATOM 494 CA LEU A 79 112.645 131.269 129.745 1.00 55.78 C
+ATOM 495 C LEU A 79 113.941 130.470 129.675 1.00 55.78 C
+ATOM 496 O LEU A 79 114.811 130.660 130.531 1.00 55.78 O
+ATOM 497 CB LEU A 79 111.749 130.736 130.870 1.00 55.78 C
+ATOM 498 CG LEU A 79 112.171 130.899 132.334 1.00 55.78 C
+ATOM 499 CD1 LEU A 79 110.946 131.118 133.198 1.00 55.78 C
+ATOM 500 CD2 LEU A 79 112.939 129.687 132.834 1.00 55.78 C
+ATOM 501 N ALA A 80 114.109 129.612 128.673 1.00 57.80 N
+ATOM 502 CA ALA A 80 115.267 128.730 128.591 1.00 57.80 C
+ATOM 503 C ALA A 80 116.444 129.341 127.843 1.00 57.80 C
+ATOM 504 O ALA A 80 117.461 128.663 127.665 1.00 57.80 O
+ATOM 505 CB ALA A 80 114.877 127.409 127.922 1.00 57.80 C
+ATOM 506 N GLN A 81 116.340 130.591 127.404 1.00 58.36 N
+ATOM 507 CA GLN A 81 117.386 131.197 126.593 1.00 58.36 C
+ATOM 508 C GLN A 81 118.522 131.779 127.420 1.00 58.36 C
+ATOM 509 O GLN A 81 119.489 132.284 126.840 1.00 58.36 O
+ATOM 510 CB GLN A 81 116.793 132.295 125.708 1.00 58.36 C
+ATOM 511 CG GLN A 81 115.723 131.806 124.757 1.00 58.36 C
+ATOM 512 CD GLN A 81 116.281 131.236 123.475 1.00 58.36 C
+ATOM 513 OE1 GLN A 81 117.491 131.105 123.327 1.00 58.36 O
+ATOM 514 NE2 GLN A 81 115.403 130.880 122.545 1.00 58.36 N
+ATOM 515 N MET A 82 118.436 131.727 128.747 1.00 60.12 N
+ATOM 516 CA MET A 82 119.418 132.363 129.613 1.00 60.12 C
+ATOM 517 C MET A 82 120.553 131.419 129.995 1.00 60.12 C
+ATOM 518 O MET A 82 121.427 131.794 130.783 1.00 60.12 O
+ATOM 519 CB MET A 82 118.724 132.937 130.852 1.00 60.12 C
+ATOM 520 CG MET A 82 118.380 131.950 131.958 1.00 60.12 C
+ATOM 521 SD MET A 82 119.671 131.779 133.203 1.00 60.12 S
+ATOM 522 CE MET A 82 118.999 132.795 134.512 1.00 60.12 C
+ATOM 523 N TYR A 83 120.548 130.197 129.490 1.00 60.60 N
+ATOM 524 CA TYR A 83 121.680 129.282 129.785 1.00 60.60 C
+ATOM 525 C TYR A 83 122.487 129.071 128.499 1.00 60.60 C
+ATOM 526 O TYR A 83 122.167 128.143 127.730 1.00 60.60 O
+ATOM 527 CB TYR A 83 121.173 127.969 130.384 1.00 60.60 C
+ATOM 528 CG TYR A 83 120.053 128.089 131.385 1.00 60.60 C
+ATOM 529 CD1 TYR A 83 120.314 128.396 132.708 1.00 60.60 C
+ATOM 530 CD2 TYR A 83 118.736 127.869 131.019 1.00 60.60 C
+ATOM 531 CE1 TYR A 83 119.297 128.500 133.639 1.00 60.60 C
+ATOM 532 CE2 TYR A 83 117.706 127.970 131.938 1.00 60.60 C
+ATOM 533 CZ TYR A 83 117.988 128.290 133.253 1.00 60.60 C
+ATOM 534 OH TYR A 83 116.986 128.398 134.184 1.00 60.60 O
+ATOM 535 N PRO A 84 123.523 129.893 128.230 1.00 61.79 N
+ATOM 536 CA PRO A 84 124.334 129.812 127.010 1.00 61.79 C
+ATOM 537 C PRO A 84 124.970 128.439 126.856 1.00 61.79 C
+ATOM 538 O PRO A 84 125.309 127.771 127.835 1.00 61.79 O
+ATOM 539 CB PRO A 84 125.394 130.900 127.215 1.00 61.79 C
+ATOM 540 CG PRO A 84 124.803 131.823 128.227 1.00 61.79 C
+ATOM 541 CD PRO A 84 123.997 130.952 129.134 1.00 61.79 C
+ATOM 542 N LEU A 85 125.129 128.023 125.599 1.00 60.70 N
+ATOM 543 CA LEU A 85 125.665 126.694 125.322 1.00 60.70 C
+ATOM 544 C LEU A 85 127.163 126.610 125.594 1.00 60.70 C
+ATOM 545 O LEU A 85 127.675 125.526 125.891 1.00 60.70 O
+ATOM 546 CB LEU A 85 125.368 126.299 123.876 1.00 60.70 C
+ATOM 547 CG LEU A 85 124.103 125.480 123.608 1.00 60.70 C
+ATOM 548 CD1 LEU A 85 122.907 126.048 124.348 1.00 60.70 C
+ATOM 549 CD2 LEU A 85 123.820 125.397 122.118 1.00 60.70 C
+ATOM 550 N GLN A 86 127.880 127.731 125.508 1.00 64.28 N
+ATOM 551 CA GLN A 86 129.336 127.682 125.573 1.00 64.28 C
+ATOM 552 C GLN A 86 129.863 127.253 126.938 1.00 64.28 C
+ATOM 553 O GLN A 86 131.006 126.792 127.023 1.00 64.28 O
+ATOM 554 CB GLN A 86 129.927 129.042 125.196 1.00 64.28 C
+ATOM 555 CG GLN A 86 129.518 130.182 126.110 1.00 64.28 C
+ATOM 556 CD GLN A 86 128.496 131.099 125.470 1.00 64.28 C
+ATOM 557 OE1 GLN A 86 127.915 130.773 124.435 1.00 64.28 O
+ATOM 558 NE2 GLN A 86 128.273 132.256 126.082 1.00 64.28 N
+ATOM 559 N GLU A 87 129.070 127.387 128.002 1.00 63.46 N
+ATOM 560 CA GLU A 87 129.529 127.064 129.348 1.00 63.46 C
+ATOM 561 C GLU A 87 128.870 125.811 129.914 1.00 63.46 C
+ATOM 562 O GLU A 87 128.820 125.641 131.136 1.00 63.46 O
+ATOM 563 CB GLU A 87 129.308 128.250 130.286 1.00 63.46 C
+ATOM 564 CG GLU A 87 128.035 129.028 130.031 1.00 63.46 C
+ATOM 565 CD GLU A 87 128.172 130.486 130.415 1.00 63.46 C
+ATOM 566 OE1 GLU A 87 129.255 130.872 130.901 1.00 63.46 O
+ATOM 567 OE2 GLU A 87 127.200 131.247 130.233 1.00 63.46 O
+ATOM 568 N ILE A 88 128.367 124.930 129.055 1.00 62.41 N
+ATOM 569 CA ILE A 88 127.772 123.665 129.471 1.00 62.41 C
+ATOM 570 C ILE A 88 128.522 122.543 128.768 1.00 62.41 C
+ATOM 571 O ILE A 88 128.631 122.541 127.536 1.00 62.41 O
+ATOM 572 CB ILE A 88 126.270 123.612 129.150 1.00 62.41 C
+ATOM 573 CG1 ILE A 88 125.489 124.457 130.157 1.00 62.41 C
+ATOM 574 CG2 ILE A 88 125.775 122.177 129.144 1.00 62.41 C
+ATOM 575 CD1 ILE A 88 124.208 125.032 129.610 1.00 62.41 C
+ATOM 576 N GLN A 89 129.057 121.595 129.549 1.00 63.02 N
+ATOM 577 CA GLN A 89 129.793 120.454 128.996 1.00 63.02 C
+ATOM 578 C GLN A 89 129.245 119.160 129.599 1.00 63.02 C
+ATOM 579 O GLN A 89 129.797 118.629 130.565 1.00 63.02 O
+ATOM 580 CB GLN A 89 131.308 120.581 129.240 1.00 63.02 C
+ATOM 581 CG GLN A 89 131.725 121.276 130.531 1.00 63.02 C
+ATOM 582 CD GLN A 89 131.894 122.776 130.379 1.00 63.02 C
+ATOM 583 OE1 GLN A 89 130.961 123.489 130.024 1.00 63.02 O
+ATOM 584 NE2 GLN A 89 133.101 123.260 130.648 1.00 63.02 N
+ATOM 585 N ASN A 90 128.153 118.654 129.025 1.00 63.34 N
+ATOM 586 CA ASN A 90 127.727 117.278 129.276 1.00 63.34 C
+ATOM 587 C ASN A 90 127.297 116.525 128.024 1.00 63.34 C
+ATOM 588 O ASN A 90 127.303 115.290 128.044 1.00 63.34 O
+ATOM 589 CB ASN A 90 126.590 117.234 130.306 1.00 63.34 C
+ATOM 590 CG ASN A 90 126.428 115.858 130.934 1.00 63.34 C
+ATOM 591 OD1 ASN A 90 127.172 114.933 130.615 1.00 63.34 O
+ATOM 592 ND2 ASN A 90 125.458 115.720 131.835 1.00 63.34 N
+ATOM 593 N LEU A 91 126.925 117.205 126.940 1.00 60.79 N
+ATOM 594 CA LEU A 91 126.550 116.632 125.649 1.00 60.79 C
+ATOM 595 C LEU A 91 125.240 115.857 125.693 1.00 60.79 C
+ATOM 596 O LEU A 91 124.804 115.355 124.651 1.00 60.79 O
+ATOM 597 CB LEU A 91 127.641 115.720 125.068 1.00 60.79 C
+ATOM 598 CG LEU A 91 128.440 116.286 123.893 1.00 60.79 C
+ATOM 599 CD1 LEU A 91 127.551 116.456 122.670 1.00 60.79 C
+ATOM 600 CD2 LEU A 91 129.096 117.604 124.275 1.00 60.79 C
+ATOM 601 N THR A 92 124.596 115.738 126.851 1.00 59.99 N
+ATOM 602 CA THR A 92 123.248 115.194 126.933 1.00 59.99 C
+ATOM 603 C THR A 92 122.209 116.227 127.335 1.00 59.99 C
+ATOM 604 O THR A 92 121.072 116.149 126.865 1.00 59.99 O
+ATOM 605 CB THR A 92 123.191 114.013 127.916 1.00 59.99 C
+ATOM 606 OG1 THR A 92 121.829 113.612 128.106 1.00 59.99 O
+ATOM 607 CG2 THR A 92 123.791 114.395 129.247 1.00 59.99 C
+ATOM 608 N VAL A 93 122.564 117.191 128.189 1.00 57.22 N
+ATOM 609 CA VAL A 93 121.716 118.361 128.394 1.00 57.22 C
+ATOM 610 C VAL A 93 121.908 119.395 127.299 1.00 57.22 C
+ATOM 611 O VAL A 93 121.114 120.338 127.204 1.00 57.22 O
+ATOM 612 CB VAL A 93 121.981 119.004 129.767 1.00 57.22 C
+ATOM 613 CG1 VAL A 93 121.770 117.988 130.875 1.00 57.22 C
+ATOM 614 CG2 VAL A 93 123.383 119.564 129.826 1.00 57.22 C
+ATOM 615 N LYS A 94 122.943 119.240 126.470 1.00 57.71 N
+ATOM 616 CA LYS A 94 123.127 120.121 125.323 1.00 57.71 C
+ATOM 617 C LYS A 94 121.970 120.012 124.342 1.00 57.71 C
+ATOM 618 O LYS A 94 121.467 121.028 123.850 1.00 57.71 O
+ATOM 619 CB LYS A 94 124.439 119.790 124.615 1.00 57.71 C
+ATOM 620 CG LYS A 94 125.646 120.517 125.148 1.00 57.71 C
+ATOM 621 CD LYS A 94 125.501 122.001 124.906 1.00 57.71 C
+ATOM 622 CE LYS A 94 126.841 122.693 124.984 1.00 57.71 C
+ATOM 623 NZ LYS A 94 127.965 121.751 124.729 1.00 57.71 N
+ATOM 624 N LEU A 95 121.540 118.788 124.038 1.00 55.87 N
+ATOM 625 CA LEU A 95 120.502 118.604 123.032 1.00 55.87 C
+ATOM 626 C LEU A 95 119.148 119.089 123.535 1.00 55.87 C
+ATOM 627 O LEU A 95 118.357 119.645 122.765 1.00 55.87 O
+ATOM 628 CB LEU A 95 120.439 117.137 122.616 1.00 55.87 C
+ATOM 629 CG LEU A 95 121.678 116.657 121.858 1.00 55.87 C
+ATOM 630 CD1 LEU A 95 121.545 115.198 121.469 1.00 55.87 C
+ATOM 631 CD2 LEU A 95 121.922 117.519 120.631 1.00 55.87 C
+ATOM 632 N GLN A 96 118.866 118.897 124.825 1.00 55.96 N
+ATOM 633 CA GLN A 96 117.612 119.386 125.389 1.00 55.96 C
+ATOM 634 C GLN A 96 117.536 120.907 125.321 1.00 55.96 C
+ATOM 635 O GLN A 96 116.518 121.476 124.905 1.00 55.96 O
+ATOM 636 CB GLN A 96 117.465 118.902 126.830 1.00 55.96 C
+ATOM 637 CG GLN A 96 117.913 117.472 127.054 1.00 55.96 C
+ATOM 638 CD GLN A 96 117.358 116.888 128.334 1.00 55.96 C
+ATOM 639 OE1 GLN A 96 116.210 117.139 128.696 1.00 55.96 O
+ATOM 640 NE2 GLN A 96 118.169 116.100 129.026 1.00 55.96 N
+ATOM 641 N LEU A 97 118.615 121.586 125.716 1.00 55.23 N
+ATOM 642 CA LEU A 97 118.632 123.039 125.632 1.00 55.23 C
+ATOM 643 C LEU A 97 118.617 123.516 124.189 1.00 55.23 C
+ATOM 644 O LEU A 97 118.034 124.562 123.894 1.00 55.23 O
+ATOM 645 CB LEU A 97 119.845 123.598 126.371 1.00 55.23 C
+ATOM 646 CG LEU A 97 119.850 123.353 127.878 1.00 55.23 C
+ATOM 647 CD1 LEU A 97 121.265 123.317 128.415 1.00 55.23 C
+ATOM 648 CD2 LEU A 97 119.031 124.417 128.590 1.00 55.23 C
+ATOM 649 N GLN A 98 119.246 122.771 123.278 1.00 56.36 N
+ATOM 650 CA GLN A 98 119.184 123.135 121.866 1.00 56.36 C
+ATOM 651 C GLN A 98 117.757 123.052 121.343 1.00 56.36 C
+ATOM 652 O GLN A 98 117.316 123.915 120.575 1.00 56.36 O
+ATOM 653 CB GLN A 98 120.108 122.233 121.049 1.00 56.36 C
+ATOM 654 CG GLN A 98 121.487 122.817 120.802 1.00 56.36 C
+ATOM 655 CD GLN A 98 121.931 122.665 119.362 1.00 56.36 C
+ATOM 656 OE1 GLN A 98 121.648 121.656 118.717 1.00 56.36 O
+ATOM 657 NE2 GLN A 98 122.632 123.669 118.850 1.00 56.36 N
+ATOM 658 N ALA A 99 117.023 122.012 121.742 1.00 55.21 N
+ATOM 659 CA ALA A 99 115.624 121.897 121.344 1.00 55.21 C
+ATOM 660 C ALA A 99 114.782 123.014 121.949 1.00 55.21 C
+ATOM 661 O ALA A 99 113.891 123.556 121.285 1.00 55.21 O
+ATOM 662 CB ALA A 99 115.075 120.530 121.749 1.00 55.21 C
+ATOM 663 N LEU A 100 115.045 123.369 123.208 1.00 54.96 N
+ATOM 664 CA LEU A 100 114.215 124.366 123.879 1.00 54.96 C
+ATOM 665 C LEU A 100 114.518 125.781 123.393 1.00 54.96 C
+ATOM 666 O LEU A 100 113.638 126.649 123.416 1.00 54.96 O
+ATOM 667 CB LEU A 100 114.398 124.269 125.392 1.00 54.96 C
+ATOM 668 CG LEU A 100 113.495 123.273 126.117 1.00 54.96 C
+ATOM 669 CD1 LEU A 100 113.524 123.526 127.609 1.00 54.96 C
+ATOM 670 CD2 LEU A 100 112.075 123.355 125.589 1.00 54.96 C
+ATOM 671 N GLN A 101 115.751 126.037 122.955 1.00 55.86 N
+ATOM 672 CA GLN A 101 116.162 127.392 122.604 1.00 55.86 C
+ATOM 673 C GLN A 101 115.847 127.770 121.162 1.00 55.86 C
+ATOM 674 O GLN A 101 116.157 128.896 120.760 1.00 55.86 O
+ATOM 675 CB GLN A 101 117.658 127.571 122.857 1.00 55.86 C
+ATOM 676 CG GLN A 101 118.042 127.631 124.320 1.00 55.86 C
+ATOM 677 CD GLN A 101 119.541 127.673 124.514 1.00 55.86 C
+ATOM 678 OE1 GLN A 101 120.298 127.655 123.547 1.00 55.86 O
+ATOM 679 NE2 GLN A 101 119.977 127.724 125.765 1.00 55.86 N
+ATOM 680 N GLN A 102 115.263 126.873 120.376 1.00 57.46 N
+ATOM 681 CA GLN A 102 114.912 127.207 119.003 1.00 57.46 C
+ATOM 682 C GLN A 102 113.885 128.334 118.981 1.00 57.46 C
+ATOM 683 O GLN A 102 112.805 128.213 119.565 1.00 57.46 O
+ATOM 684 CB GLN A 102 114.371 125.971 118.288 1.00 57.46 C
+ATOM 685 CG GLN A 102 114.718 125.903 116.814 1.00 57.46 C
+ATOM 686 CD GLN A 102 113.851 124.916 116.058 1.00 57.46 C
+ATOM 687 OE1 GLN A 102 112.628 124.917 116.193 1.00 57.46 O
+ATOM 688 NE2 GLN A 102 114.483 124.065 115.259 1.00 57.46 N
+ATOM 689 N ASN A 103 114.226 129.434 118.305 1.00 60.21 N
+ATOM 690 CA ASN A 103 113.336 130.591 118.253 1.00 60.21 C
+ATOM 691 C ASN A 103 112.203 130.381 117.254 1.00 60.21 C
+ATOM 692 O ASN A 103 111.034 130.631 117.565 1.00 60.21 O
+ATOM 693 CB ASN A 103 114.133 131.855 117.912 1.00 60.21 C
+ATOM 694 CG ASN A 103 114.695 132.530 119.144 1.00 60.21 C
+ATOM 695 OD1 ASN A 103 114.791 131.914 120.202 1.00 60.21 O
+ATOM 696 ND2 ASN A 103 115.072 133.796 119.019 1.00 60.21 N
+ATOM 697 N GLY A 104 112.530 129.917 116.054 1.00 58.11 N
+ATOM 698 CA GLY A 104 111.522 129.730 115.031 1.00 58.11 C
+ATOM 699 C GLY A 104 110.923 131.041 114.569 1.00 58.11 C
+ATOM 700 O GLY A 104 111.644 132.025 114.373 1.00 58.11 O
+ATOM 701 N SER A 105 109.601 131.072 114.398 1.00 57.93 N
+ATOM 702 CA SER A 105 108.923 132.288 113.969 1.00 57.93 C
+ATOM 703 C SER A 105 108.800 133.318 115.082 1.00 57.93 C
+ATOM 704 O SER A 105 108.350 134.437 114.816 1.00 57.93 O
+ATOM 705 CB SER A 105 107.537 131.948 113.423 1.00 57.93 C
+ATOM 706 OG SER A 105 106.915 133.091 112.864 1.00 57.93 O
+ATOM 707 N SER A 106 109.181 132.968 116.313 1.00 58.85 N
+ATOM 708 CA SER A 106 109.039 133.893 117.433 1.00 58.85 C
+ATOM 709 C SER A 106 109.877 135.148 117.232 1.00 58.85 C
+ATOM 710 O SER A 106 109.425 136.259 117.532 1.00 58.85 O
+ATOM 711 CB SER A 106 109.425 133.200 118.737 1.00 58.85 C
+ATOM 712 OG SER A 106 109.902 134.136 119.686 1.00 58.85 O
+ATOM 713 N VAL A 107 111.099 134.998 116.727 1.00 59.71 N
+ATOM 714 CA VAL A 107 111.969 136.151 116.522 1.00 59.71 C
+ATOM 715 C VAL A 107 111.590 136.834 115.207 1.00 59.71 C
+ATOM 716 O VAL A 107 112.088 136.511 114.124 1.00 59.71 O
+ATOM 717 CB VAL A 107 113.460 135.743 116.657 1.00 59.71 C
+ATOM 718 CG1 VAL A 107 114.070 135.105 115.405 1.00 59.71 C
+ATOM 719 CG2 VAL A 107 114.294 136.943 117.097 1.00 59.71 C
+ATOM 720 N LEU A 108 110.653 137.773 115.307 1.00 60.46 N
+ATOM 721 CA LEU A 108 110.066 138.474 114.175 1.00 60.46 C
+ATOM 722 C LEU A 108 109.107 139.523 114.713 1.00 60.46 C
+ATOM 723 O LEU A 108 108.592 139.391 115.827 1.00 60.46 O
+ATOM 724 CB LEU A 108 109.323 137.514 113.233 1.00 60.46 C
+ATOM 725 CG LEU A 108 109.945 137.262 111.858 1.00 60.46 C
+ATOM 726 CD1 LEU A 108 109.039 136.395 111.001 1.00 60.46 C
+ATOM 727 CD2 LEU A 108 110.229 138.585 111.175 1.00 60.46 C
+ATOM 728 N SER A 109 108.873 140.559 113.916 1.00 63.48 N
+ATOM 729 CA SER A 109 107.854 141.535 114.264 1.00 63.48 C
+ATOM 730 C SER A 109 106.473 140.893 114.180 1.00 63.48 C
+ATOM 731 O SER A 109 106.267 139.903 113.473 1.00 63.48 O
+ATOM 732 CB SER A 109 107.936 142.749 113.341 1.00 63.48 C
+ATOM 733 OG SER A 109 106.731 143.491 113.369 1.00 63.48 O
+ATOM 734 N GLU A 110 105.522 141.461 114.926 1.00 65.91 N
+ATOM 735 CA GLU A 110 104.195 140.859 115.015 1.00 65.91 C
+ATOM 736 C GLU A 110 103.512 140.806 113.654 1.00 65.91 C
+ATOM 737 O GLU A 110 102.901 139.791 113.297 1.00 65.91 O
+ATOM 738 CB GLU A 110 103.335 141.629 116.016 1.00 65.91 C
+ATOM 739 CG GLU A 110 103.588 141.255 117.466 1.00 65.91 C
+ATOM 740 CD GLU A 110 102.777 140.053 117.906 1.00 65.91 C
+ATOM 741 OE1 GLU A 110 101.531 140.124 117.853 1.00 65.91 O
+ATOM 742 OE2 GLU A 110 103.384 139.037 118.306 1.00 65.91 O
+ATOM 743 N ASP A 111 103.605 141.889 112.879 1.00 64.71 N
+ATOM 744 CA ASP A 111 102.985 141.908 111.560 1.00 64.71 C
+ATOM 745 C ASP A 111 103.583 140.867 110.627 1.00 64.71 C
+ATOM 746 O ASP A 111 102.838 140.216 109.888 1.00 64.71 O
+ATOM 747 CB ASP A 111 103.101 143.300 110.937 1.00 64.71 C
+ATOM 748 CG ASP A 111 104.401 143.987 111.287 1.00 64.71 C
+ATOM 749 OD1 ASP A 111 104.799 143.934 112.469 1.00 64.71 O
+ATOM 750 OD2 ASP A 111 105.024 144.582 110.383 1.00 64.71 O
+ATOM 751 N LYS A 112 104.903 140.689 110.647 1.00 62.96 N
+ATOM 752 CA LYS A 112 105.543 139.673 109.821 1.00 62.96 C
+ATOM 753 C LYS A 112 105.118 138.259 110.190 1.00 62.96 C
+ATOM 754 O LYS A 112 104.848 137.450 109.294 1.00 62.96 O
+ATOM 755 CB LYS A 112 107.065 139.796 109.923 1.00 62.96 C
+ATOM 756 CG LYS A 112 107.572 141.226 109.873 1.00 62.96 C
+ATOM 757 CD LYS A 112 107.874 141.658 108.449 1.00 62.96 C
+ATOM 758 CE LYS A 112 109.361 141.588 108.153 1.00 62.96 C
+ATOM 759 NZ LYS A 112 109.638 141.618 106.691 1.00 62.96 N
+ATOM 760 N SER A 113 105.046 137.941 111.484 1.00 61.81 N
+ATOM 761 CA SER A 113 104.584 136.620 111.899 1.00 61.81 C
+ATOM 762 C SER A 113 103.124 136.395 111.525 1.00 61.81 C
+ATOM 763 O SER A 113 102.753 135.298 111.088 1.00 61.81 O
+ATOM 764 CB SER A 113 104.782 136.440 113.403 1.00 61.81 C
+ATOM 765 OG SER A 113 104.328 135.167 113.824 1.00 61.81 O
+ATOM 766 N LYS A 114 102.284 137.420 111.694 1.00 61.71 N
+ATOM 767 CA LYS A 114 100.890 137.306 111.281 1.00 61.71 C
+ATOM 768 C LYS A 114 100.783 137.054 109.783 1.00 61.71 C
+ATOM 769 O LYS A 114 99.991 136.213 109.342 1.00 61.71 O
+ATOM 770 CB LYS A 114 100.123 138.570 111.667 1.00 61.71 C
+ATOM 771 CG LYS A 114 99.450 138.501 113.031 1.00 61.71 C
+ATOM 772 CD LYS A 114 98.593 139.734 113.361 1.00 61.71 C
+ATOM 773 CE LYS A 114 98.122 140.540 112.145 1.00 61.71 C
+ATOM 774 NZ LYS A 114 97.379 139.752 111.112 1.00 61.71 N
+ATOM 775 N ARG A 115 101.576 137.774 108.987 1.00 57.72 N
+ATOM 776 CA ARG A 115 101.561 137.571 107.544 1.00 57.72 C
+ATOM 777 C ARG A 115 102.027 136.169 107.179 1.00 57.72 C
+ATOM 778 O ARG A 115 101.463 135.534 106.282 1.00 57.72 O
+ATOM 779 CB ARG A 115 102.429 138.623 106.859 1.00 57.72 C
+ATOM 780 CG ARG A 115 102.448 138.521 105.346 1.00 57.72 C
+ATOM 781 CD ARG A 115 101.045 138.550 104.772 1.00 57.72 C
+ATOM 782 NE ARG A 115 101.053 138.550 103.315 1.00 57.72 N
+ATOM 783 CZ ARG A 115 100.062 138.095 102.561 1.00 57.72 C
+ATOM 784 NH1 ARG A 115 98.962 137.593 103.096 1.00 57.72 N
+ATOM 785 NH2 ARG A 115 100.178 138.145 101.238 1.00 57.72 N
+ATOM 786 N LEU A 116 103.062 135.669 107.860 1.00 57.49 N
+ATOM 787 CA LEU A 116 103.549 134.322 107.576 1.00 57.49 C
+ATOM 788 C LEU A 116 102.488 133.274 107.890 1.00 57.49 C
+ATOM 789 O LEU A 116 102.265 132.344 107.100 1.00 57.49 O
+ATOM 790 CB LEU A 116 104.826 134.051 108.370 1.00 57.49 C
+ATOM 791 CG LEU A 116 105.586 132.767 108.038 1.00 57.49 C
+ATOM 792 CD1 LEU A 116 105.780 132.624 106.539 1.00 57.49 C
+ATOM 793 CD2 LEU A 116 106.922 132.744 108.756 1.00 57.49 C
+ATOM 794 N ASN A 117 101.820 133.408 109.038 1.00 57.01 N
+ATOM 795 CA ASN A 117 100.767 132.461 109.391 1.00 57.01 C
+ATOM 796 C ASN A 117 99.607 132.535 108.407 1.00 57.01 C
+ATOM 797 O ASN A 117 99.044 131.503 108.019 1.00 57.01 O
+ATOM 798 CB ASN A 117 100.282 132.720 110.815 1.00 57.01 C
+ATOM 799 CG ASN A 117 100.864 131.744 111.812 1.00 57.01 C
+ATOM 800 OD1 ASN A 117 102.003 131.300 111.670 1.00 57.01 O
+ATOM 801 ND2 ASN A 117 100.085 131.402 112.830 1.00 57.01 N
+ATOM 802 N THR A 118 99.235 133.749 107.991 1.00 57.12 N
+ATOM 803 CA THR A 118 98.168 133.900 107.009 1.00 57.12 C
+ATOM 804 C THR A 118 98.544 133.251 105.685 1.00 57.12 C
+ATOM 805 O THR A 118 97.712 132.597 105.049 1.00 57.12 O
+ATOM 806 CB THR A 118 97.846 135.380 106.806 1.00 57.12 C
+ATOM 807 OG1 THR A 118 97.961 136.072 108.055 1.00 57.12 O
+ATOM 808 CG2 THR A 118 96.435 135.549 106.267 1.00 57.12 C
+ATOM 809 N ILE A 119 99.796 133.419 105.257 1.00 55.41 N
+ATOM 810 CA ILE A 119 100.250 132.816 104.007 1.00 55.41 C
+ATOM 811 C ILE A 119 100.182 131.297 104.098 1.00 55.41 C
+ATOM 812 O ILE A 119 99.701 130.621 103.178 1.00 55.41 O
+ATOM 813 CB ILE A 119 101.671 133.298 103.665 1.00 55.41 C
+ATOM 814 CG1 ILE A 119 101.635 134.738 103.152 1.00 55.41 C
+ATOM 815 CG2 ILE A 119 102.318 132.384 102.638 1.00 55.41 C
+ATOM 816 CD1 ILE A 119 102.997 135.383 103.056 1.00 55.41 C
+ATOM 817 N LEU A 120 100.658 130.738 105.213 1.00 54.29 N
+ATOM 818 CA LEU A 120 100.636 129.287 105.371 1.00 54.29 C
+ATOM 819 C LEU A 120 99.208 128.751 105.370 1.00 54.29 C
+ATOM 820 O LEU A 120 98.909 127.753 104.697 1.00 54.29 O
+ATOM 821 CB LEU A 120 101.359 128.891 106.658 1.00 54.29 C
+ATOM 822 CG LEU A 120 102.782 128.350 106.515 1.00 54.29 C
+ATOM 823 CD1 LEU A 120 103.583 129.190 105.539 1.00 54.29 C
+ATOM 824 CD2 LEU A 120 103.470 128.302 107.865 1.00 54.29 C
+ATOM 825 N ASN A 121 98.309 129.410 106.107 1.00 54.13 N
+ATOM 826 CA ASN A 121 96.919 128.968 106.149 1.00 54.13 C
+ATOM 827 C ASN A 121 96.263 129.072 104.779 1.00 54.13 C
+ATOM 828 O ASN A 121 95.518 128.174 104.370 1.00 54.13 O
+ATOM 829 CB ASN A 121 96.138 129.783 107.178 1.00 54.13 C
+ATOM 830 CG ASN A 121 96.060 129.098 108.526 1.00 54.13 C
+ATOM 831 OD1 ASN A 121 96.949 128.333 108.898 1.00 54.13 O
+ATOM 832 ND2 ASN A 121 94.993 129.370 109.268 1.00 54.13 N
+ATOM 833 N THR A 122 96.525 130.164 104.056 1.00 53.09 N
+ATOM 834 CA THR A 122 95.942 130.330 102.731 1.00 53.09 C
+ATOM 835 C THR A 122 96.429 129.251 101.777 1.00 53.09 C
+ATOM 836 O THR A 122 95.640 128.695 101.007 1.00 53.09 O
+ATOM 837 CB THR A 122 96.272 131.716 102.179 1.00 53.09 C
+ATOM 838 OG1 THR A 122 96.024 132.705 103.185 1.00 53.09 O
+ATOM 839 CG2 THR A 122 95.418 132.018 100.961 1.00 53.09 C
+ATOM 840 N MET A 123 97.727 128.941 101.813 1.00 52.60 N
+ATOM 841 CA MET A 123 98.254 127.900 100.937 1.00 52.60 C
+ATOM 842 C MET A 123 97.649 126.541 101.266 1.00 52.60 C
+ATOM 843 O MET A 123 97.262 125.788 100.361 1.00 52.60 O
+ATOM 844 CB MET A 123 99.778 127.852 101.038 1.00 52.60 C
+ATOM 845 CG MET A 123 100.470 129.088 100.490 1.00 52.60 C
+ATOM 846 SD MET A 123 102.069 128.718 99.750 1.00 52.60 S
+ATOM 847 CE MET A 123 103.025 128.312 101.205 1.00 52.60 C
+ATOM 848 N SER A 124 97.545 126.214 102.558 1.00 51.64 N
+ATOM 849 CA SER A 124 96.957 124.934 102.941 1.00 51.64 C
+ATOM 850 C SER A 124 95.497 124.844 102.514 1.00 51.64 C
+ATOM 851 O SER A 124 95.054 123.807 102.008 1.00 51.64 O
+ATOM 852 CB SER A 124 97.088 124.723 104.448 1.00 51.64 C
+ATOM 853 OG SER A 124 96.562 123.465 104.829 1.00 51.64 O
+ATOM 854 N THR A 125 94.735 125.923 102.708 1.00 51.64 N
+ATOM 855 CA THR A 125 93.332 125.925 102.306 1.00 51.64 C
+ATOM 856 C THR A 125 93.188 125.800 100.794 1.00 51.64 C
+ATOM 857 O THR A 125 92.325 125.062 100.306 1.00 51.64 O
+ATOM 858 CB THR A 125 92.648 127.194 102.815 1.00 51.64 C
+ATOM 859 OG1 THR A 125 92.297 127.028 104.194 1.00 51.64 O
+ATOM 860 CG2 THR A 125 91.392 127.498 102.014 1.00 51.64 C
+ATOM 861 N ILE A 126 94.033 126.504 100.037 1.00 51.64 N
+ATOM 862 CA ILE A 126 93.969 126.431 98.581 1.00 51.64 C
+ATOM 863 C ILE A 126 94.255 125.015 98.107 1.00 51.64 C
+ATOM 864 O ILE A 126 93.562 124.488 97.229 1.00 51.64 O
+ATOM 865 CB ILE A 126 94.938 127.448 97.950 1.00 51.64 C
+ATOM 866 CG1 ILE A 126 94.374 128.863 98.067 1.00 51.64 C
+ATOM 867 CG2 ILE A 126 95.201 127.108 96.495 1.00 51.64 C
+ATOM 868 CD1 ILE A 126 95.297 129.929 97.533 1.00 51.64 C
+ATOM 869 N TYR A 127 95.276 124.373 98.680 1.00 51.64 N
+ATOM 870 CA TYR A 127 95.572 122.999 98.288 1.00 51.64 C
+ATOM 871 C TYR A 127 94.438 122.053 98.666 1.00 51.64 C
+ATOM 872 O TYR A 127 94.039 121.204 97.861 1.00 51.64 O
+ATOM 873 CB TYR A 127 96.882 122.535 98.918 1.00 51.64 C
+ATOM 874 CG TYR A 127 97.200 121.085 98.632 1.00 51.64 C
+ATOM 875 CD1 TYR A 127 97.750 120.703 97.417 1.00 51.64 C
+ATOM 876 CD2 TYR A 127 96.949 120.099 99.575 1.00 51.64 C
+ATOM 877 CE1 TYR A 127 98.039 119.383 97.149 1.00 51.64 C
+ATOM 878 CE2 TYR A 127 97.235 118.777 99.316 1.00 51.64 C
+ATOM 879 CZ TYR A 127 97.780 118.424 98.102 1.00 51.64 C
+ATOM 880 OH TYR A 127 98.069 117.105 97.838 1.00 51.64 O
+ATOM 881 N SER A 128 93.907 122.181 99.885 1.00 51.64 N
+ATOM 882 CA SER A 128 92.892 121.241 100.353 1.00 51.64 C
+ATOM 883 C SER A 128 91.594 121.387 99.570 1.00 51.64 C
+ATOM 884 O SER A 128 91.003 120.391 99.138 1.00 51.64 O
+ATOM 885 CB SER A 128 92.645 121.440 101.847 1.00 51.64 C
+ATOM 886 OG SER A 128 91.462 120.778 102.256 1.00 51.64 O
+ATOM 887 N THR A 129 91.132 122.618 99.378 1.00 51.64 N
+ATOM 888 CA THR A 129 89.899 122.872 98.633 1.00 51.64 C
+ATOM 889 C THR A 129 90.181 123.117 97.154 1.00 51.64 C
+ATOM 890 O THR A 129 89.737 124.102 96.568 1.00 51.64 O
+ATOM 891 CB THR A 129 89.154 124.051 99.246 1.00 51.64 C
+ATOM 892 OG1 THR A 129 89.832 125.269 98.917 1.00 51.64 O
+ATOM 893 CG2 THR A 129 89.089 123.907 100.756 1.00 51.64 C
+ATOM 894 N GLY A 130 90.929 122.204 96.538 1.00 52.67 N
+ATOM 895 CA GLY A 130 91.225 122.294 95.122 1.00 52.67 C
+ATOM 896 C GLY A 130 90.170 121.559 94.323 1.00 52.67 C
+ATOM 897 O GLY A 130 89.858 120.400 94.607 1.00 52.67 O
+ATOM 898 N LYS A 131 89.626 122.237 93.317 1.00 55.90 N
+ATOM 899 CA LYS A 131 88.481 121.719 92.571 1.00 55.90 C
+ATOM 900 C LYS A 131 88.622 122.139 91.112 1.00 55.90 C
+ATOM 901 O LYS A 131 88.447 123.315 90.779 1.00 55.90 O
+ATOM 902 CB LYS A 131 87.178 122.228 93.175 1.00 55.90 C
+ATOM 903 CG LYS A 131 85.930 121.557 92.634 1.00 55.90 C
+ATOM 904 CD LYS A 131 84.767 121.493 93.637 1.00 55.90 C
+ATOM 905 CE LYS A 131 84.724 122.615 94.687 1.00 55.90 C
+ATOM 906 NZ LYS A 131 84.994 124.002 94.195 1.00 55.90 N
+ATOM 907 N VAL A 132 88.937 121.181 90.250 1.00 58.42 N
+ATOM 908 CA VAL A 132 89.013 121.417 88.813 1.00 58.42 C
+ATOM 909 C VAL A 132 87.708 120.965 88.174 1.00 58.42 C
+ATOM 910 O VAL A 132 87.010 120.087 88.691 1.00 58.42 O
+ATOM 911 CB VAL A 132 90.231 120.701 88.194 1.00 58.42 C
+ATOM 912 CG1 VAL A 132 91.451 120.870 89.084 1.00 58.42 C
+ATOM 913 CG2 VAL A 132 89.933 119.231 87.968 1.00 58.42 C
+ATOM 914 N CYS A 133 87.366 121.576 87.043 1.00 66.58 N
+ATOM 915 CA CYS A 133 86.106 121.309 86.366 1.00 66.58 C
+ATOM 916 C CYS A 133 86.360 120.987 84.901 1.00 66.58 C
+ATOM 917 O CYS A 133 87.166 121.648 84.239 1.00 66.58 O
+ATOM 918 CB CYS A 133 85.152 122.502 86.482 1.00 66.58 C
+ATOM 919 SG CYS A 133 84.872 123.061 88.180 1.00 66.58 S
+ATOM 920 N ASN A 134 85.667 119.969 84.404 1.00 72.08 N
+ATOM 921 CA ASN A 134 85.828 119.559 83.018 1.00 72.08 C
+ATOM 922 C ASN A 134 85.171 120.578 82.090 1.00 72.08 C
+ATOM 923 O ASN A 134 84.143 121.168 82.442 1.00 72.08 O
+ATOM 924 CB ASN A 134 85.214 118.177 82.808 1.00 72.08 C
+ATOM 925 CG ASN A 134 83.776 118.116 83.262 1.00 72.08 C
+ATOM 926 OD1 ASN A 134 83.387 118.809 84.200 1.00 72.08 O
+ATOM 927 ND2 ASN A 134 82.978 117.282 82.607 1.00 72.08 N
+ATOM 928 N PRO A 135 85.731 120.810 80.901 1.00 74.11 N
+ATOM 929 CA PRO A 135 85.201 121.865 80.029 1.00 74.11 C
+ATOM 930 C PRO A 135 84.054 121.423 79.130 1.00 74.11 C
+ATOM 931 O PRO A 135 84.058 121.728 77.934 1.00 74.11 O
+ATOM 932 CB PRO A 135 86.427 122.262 79.200 1.00 74.11 C
+ATOM 933 CG PRO A 135 87.199 120.987 79.080 1.00 74.11 C
+ATOM 934 CD PRO A 135 86.965 120.212 80.360 1.00 74.11 C
+ATOM 935 N ASP A 136 83.076 120.712 79.675 1.00 77.64 N
+ATOM 936 CA ASP A 136 81.882 120.402 78.892 1.00 77.64 C
+ATOM 937 C ASP A 136 80.590 120.772 79.605 1.00 77.64 C
+ATOM 938 O ASP A 136 79.645 121.222 78.953 1.00 77.64 O
+ATOM 939 CB ASP A 136 81.856 118.911 78.511 1.00 77.64 C
+ATOM 940 CG ASP A 136 82.168 118.004 79.680 1.00 77.64 C
+ATOM 941 OD1 ASP A 136 83.237 118.183 80.297 1.00 77.64 O
+ATOM 942 OD2 ASP A 136 81.346 117.114 79.982 1.00 77.64 O
+ATOM 943 N ASN A 137 80.524 120.596 80.924 1.00 78.02 N
+ATOM 944 CA ASN A 137 79.357 120.972 81.706 1.00 78.02 C
+ATOM 945 C ASN A 137 79.861 121.589 83.005 1.00 78.02 C
+ATOM 946 O ASN A 137 80.710 120.988 83.686 1.00 78.02 O
+ATOM 947 CB ASN A 137 78.453 119.759 81.976 1.00 78.02 C
+ATOM 948 CG ASN A 137 77.320 120.066 82.941 1.00 78.02 C
+ATOM 949 OD1 ASN A 137 76.577 121.029 82.758 1.00 78.02 O
+ATOM 950 ND2 ASN A 137 77.176 119.238 83.968 1.00 78.02 N
+ATOM 951 N PRO A 138 79.381 122.778 83.378 1.00 79.05 N
+ATOM 952 CA PRO A 138 80.039 123.534 84.459 1.00 79.05 C
+ATOM 953 C PRO A 138 80.050 122.852 85.820 1.00 79.05 C
+ATOM 954 O PRO A 138 80.928 123.172 86.631 1.00 79.05 O
+ATOM 955 CB PRO A 138 79.243 124.847 84.502 1.00 79.05 C
+ATOM 956 CG PRO A 138 77.951 124.547 83.803 1.00 79.05 C
+ATOM 957 CD PRO A 138 78.307 123.557 82.743 1.00 79.05 C
+ATOM 958 N GLN A 139 79.122 121.934 86.118 1.00 78.53 N
+ATOM 959 CA GLN A 139 79.032 121.366 87.469 1.00 78.53 C
+ATOM 960 C GLN A 139 79.074 119.836 87.430 1.00 78.53 C
+ATOM 961 O GLN A 139 78.039 119.169 87.502 1.00 78.53 O
+ATOM 962 CB GLN A 139 77.768 121.870 88.175 1.00 78.53 C
+ATOM 963 CG GLN A 139 77.607 123.382 88.183 1.00 78.53 C
+ATOM 964 CD GLN A 139 76.738 123.883 87.046 1.00 78.53 C
+ATOM 965 OE1 GLN A 139 76.085 123.101 86.356 1.00 78.53 O
+ATOM 966 NE2 GLN A 139 76.723 125.197 86.849 1.00 78.53 N
+ATOM 967 N GLU A 140 80.286 119.286 87.315 1.00 75.05 N
+ATOM 968 CA GLU A 140 80.606 117.945 87.797 1.00 75.05 C
+ATOM 969 C GLU A 140 82.020 117.913 88.363 1.00 75.05 C
+ATOM 970 O GLU A 140 82.712 116.895 88.257 1.00 75.05 O
+ATOM 971 CB GLU A 140 80.460 116.873 86.712 1.00 75.05 C
+ATOM 972 CG GLU A 140 81.037 117.227 85.364 1.00 75.05 C
+ATOM 973 CD GLU A 140 79.993 117.720 84.394 1.00 75.05 C
+ATOM 974 OE1 GLU A 140 80.073 117.354 83.203 1.00 75.05 O
+ATOM 975 OE2 GLU A 140 79.089 118.463 84.822 1.00 75.05 O
+ATOM 976 N CYS A 141 82.461 119.021 88.950 1.00 67.37 N
+ATOM 977 CA CYS A 141 83.867 119.222 89.269 1.00 67.37 C
+ATOM 978 C CYS A 141 84.374 118.183 90.264 1.00 67.37 C
+ATOM 979 O CYS A 141 83.654 117.743 91.165 1.00 67.37 O
+ATOM 980 CB CYS A 141 84.078 120.629 89.823 1.00 67.37 C
+ATOM 981 SG CYS A 141 83.312 121.935 88.833 1.00 67.37 S
+ATOM 982 N LEU A 142 85.635 117.792 90.088 1.00 59.06 N
+ATOM 983 CA LEU A 142 86.274 116.755 90.885 1.00 59.06 C
+ATOM 984 C LEU A 142 87.411 117.347 91.704 1.00 59.06 C
+ATOM 985 O LEU A 142 88.146 118.217 91.227 1.00 59.06 O
+ATOM 986 CB LEU A 142 86.814 115.633 89.996 1.00 59.06 C
+ATOM 987 CG LEU A 142 86.018 115.311 88.733 1.00 59.06 C
+ATOM 988 CD1 LEU A 142 86.883 114.562 87.739 1.00 59.06 C
+ATOM 989 CD2 LEU A 142 84.778 114.504 89.080 1.00 59.06 C
+ATOM 990 N LEU A 143 87.551 116.870 92.937 1.00 54.82 N
+ATOM 991 CA LEU A 143 88.649 117.278 93.802 1.00 54.82 C
+ATOM 992 C LEU A 143 89.855 116.375 93.543 1.00 54.82 C
+ATOM 993 O LEU A 143 89.899 115.618 92.570 1.00 54.82 O
+ATOM 994 CB LEU A 143 88.216 117.245 95.264 1.00 54.82 C
+ATOM 995 CG LEU A 143 86.865 117.869 95.611 1.00 54.82 C
+ATOM 996 CD1 LEU A 143 86.251 117.167 96.809 1.00 54.82 C
+ATOM 997 CD2 LEU A 143 87.011 119.357 95.879 1.00 54.82 C
+ATOM 998 N LEU A 144 90.858 116.450 94.418 1.00 51.92 N
+ATOM 999 CA LEU A 144 92.036 115.601 94.279 1.00 51.92 C
+ATOM 1000 C LEU A 144 91.761 114.190 94.786 1.00 51.92 C
+ATOM 1001 O LEU A 144 91.988 113.206 94.074 1.00 51.92 O
+ATOM 1002 CB LEU A 144 93.220 116.219 95.026 1.00 51.92 C
+ATOM 1003 CG LEU A 144 94.593 115.600 94.760 1.00 51.92 C
+ATOM 1004 CD1 LEU A 144 94.889 115.577 93.271 1.00 51.92 C
+ATOM 1005 CD2 LEU A 144 95.676 116.350 95.512 1.00 51.92 C
+ATOM 1006 N GLU A 145 91.272 114.075 96.018 1.00 53.48 N
+ATOM 1007 CA GLU A 145 90.994 112.782 96.645 1.00 53.48 C
+ATOM 1008 C GLU A 145 89.524 112.708 97.029 1.00 53.48 C
+ATOM 1009 O GLU A 145 89.107 113.342 98.015 1.00 53.48 O
+ATOM 1010 CB GLU A 145 91.879 112.584 97.874 1.00 53.48 C
+ATOM 1011 CG GLU A 145 92.117 111.133 98.281 1.00 53.48 C
+ATOM 1012 CD GLU A 145 91.605 110.131 97.265 1.00 53.48 C
+ATOM 1013 OE1 GLU A 145 92.313 109.875 96.267 1.00 53.48 O
+ATOM 1014 OE2 GLU A 145 90.499 109.589 97.471 1.00 53.48 O
+ATOM 1015 N PRO A 146 88.693 111.954 96.294 1.00 52.52 N
+ATOM 1016 CA PRO A 146 89.012 111.180 95.092 1.00 52.52 C
+ATOM 1017 C PRO A 146 88.921 112.012 93.822 1.00 52.52 C
+ATOM 1018 O PRO A 146 89.001 113.238 93.884 1.00 52.52 O
+ATOM 1019 CB PRO A 146 87.949 110.087 95.099 1.00 52.52 C
+ATOM 1020 CG PRO A 146 86.766 110.743 95.718 1.00 52.52 C
+ATOM 1021 CD PRO A 146 87.276 111.804 96.669 1.00 52.52 C
+ATOM 1022 N GLY A 147 88.747 111.349 92.683 1.00 51.64 N
+ATOM 1023 CA GLY A 147 88.657 112.054 91.422 1.00 51.64 C
+ATOM 1024 C GLY A 147 89.940 112.024 90.623 1.00 51.64 C
+ATOM 1025 O GLY A 147 90.213 111.051 89.912 1.00 51.64 O
+ATOM 1026 N LEU A 148 90.727 113.097 90.717 1.00 51.64 N
+ATOM 1027 CA LEU A 148 91.946 113.198 89.922 1.00 51.64 C
+ATOM 1028 C LEU A 148 92.909 112.055 90.225 1.00 51.64 C
+ATOM 1029 O LEU A 148 93.582 111.547 89.320 1.00 51.64 O
+ATOM 1030 CB LEU A 148 92.614 114.551 90.166 1.00 51.64 C
+ATOM 1031 CG LEU A 148 91.801 115.784 89.765 1.00 51.64 C
+ATOM 1032 CD1 LEU A 148 92.607 117.053 89.970 1.00 51.64 C
+ATOM 1033 CD2 LEU A 148 91.331 115.679 88.327 1.00 51.64 C
+ATOM 1034 N ASN A 149 92.990 111.636 91.490 1.00 51.64 N
+ATOM 1035 CA ASN A 149 93.874 110.529 91.844 1.00 51.64 C
+ATOM 1036 C ASN A 149 93.443 109.237 91.163 1.00 51.64 C
+ATOM 1037 O ASN A 149 94.281 108.487 90.648 1.00 51.64 O
+ATOM 1038 CB ASN A 149 93.907 110.347 93.359 1.00 51.64 C
+ATOM 1039 CG ASN A 149 94.930 111.237 94.027 1.00 51.64 C
+ATOM 1040 OD1 ASN A 149 95.840 111.749 93.378 1.00 51.64 O
+ATOM 1041 ND2 ASN A 149 94.786 111.426 95.332 1.00 51.64 N
+ATOM 1042 N GLU A 150 92.138 108.961 91.148 1.00 51.64 N
+ATOM 1043 CA GLU A 150 91.642 107.763 90.480 1.00 51.64 C
+ATOM 1044 C GLU A 150 91.927 107.827 88.986 1.00 51.64 C
+ATOM 1045 O GLU A 150 92.288 106.816 88.371 1.00 51.64 O
+ATOM 1046 CB GLU A 150 90.147 107.587 90.802 1.00 51.64 C
+ATOM 1047 CG GLU A 150 89.313 106.473 90.100 1.00 51.64 C
+ATOM 1048 CD GLU A 150 89.251 106.516 88.576 1.00 51.64 C
+ATOM 1049 OE1 GLU A 150 88.969 105.461 87.970 1.00 51.64 O
+ATOM 1050 OE2 GLU A 150 89.377 107.609 87.985 1.00 51.64 O
+ATOM 1051 N ILE A 151 91.778 109.010 88.388 1.00 51.64 N
+ATOM 1052 CA ILE A 151 92.078 109.176 86.969 1.00 51.64 C
+ATOM 1053 C ILE A 151 93.544 108.868 86.700 1.00 51.64 C
+ATOM 1054 O ILE A 151 93.883 108.121 85.777 1.00 51.64 O
+ATOM 1055 CB ILE A 151 91.712 110.599 86.509 1.00 51.64 C
+ATOM 1056 CG1 ILE A 151 90.198 110.751 86.378 1.00 51.64 C
+ATOM 1057 CG2 ILE A 151 92.386 110.926 85.190 1.00 51.64 C
+ATOM 1058 CD1 ILE A 151 89.775 112.088 85.823 1.00 51.64 C
+ATOM 1059 N MET A 152 94.437 109.425 87.515 1.00 51.64 N
+ATOM 1060 CA MET A 152 95.862 109.254 87.271 1.00 51.64 C
+ATOM 1061 C MET A 152 96.374 107.881 87.678 1.00 51.64 C
+ATOM 1062 O MET A 152 97.493 107.518 87.300 1.00 51.64 O
+ATOM 1063 CB MET A 152 96.655 110.340 87.999 1.00 51.64 C
+ATOM 1064 CG MET A 152 96.311 111.751 87.553 1.00 51.64 C
+ATOM 1065 SD MET A 152 96.902 112.201 85.909 1.00 51.64 S
+ATOM 1066 CE MET A 152 98.394 111.216 85.769 1.00 51.64 C
+ATOM 1067 N ALA A 153 95.596 107.113 88.437 1.00 51.64 N
+ATOM 1068 CA ALA A 153 96.018 105.776 88.835 1.00 51.64 C
+ATOM 1069 C ALA A 153 95.455 104.669 87.954 1.00 51.64 C
+ATOM 1070 O ALA A 153 96.190 103.747 87.592 1.00 51.64 O
+ATOM 1071 CB ALA A 153 95.625 105.511 90.291 1.00 51.64 C
+ATOM 1072 N ASN A 154 94.173 104.726 87.596 1.00 51.64 N
+ATOM 1073 CA ASN A 154 93.490 103.610 86.941 1.00 51.64 C
+ATOM 1074 C ASN A 154 92.926 104.024 85.588 1.00 51.64 C
+ATOM 1075 O ASN A 154 91.787 103.701 85.242 1.00 51.64 O
+ATOM 1076 CB ASN A 154 92.361 103.048 87.807 1.00 51.64 C
+ATOM 1077 CG ASN A 154 92.758 102.849 89.261 1.00 51.64 C
+ATOM 1078 OD1 ASN A 154 93.938 102.686 89.568 1.00 51.64 O
+ATOM 1079 ND2 ASN A 154 91.791 102.931 90.165 1.00 51.64 N
+ATOM 1080 N SER A 155 93.712 104.741 84.789 1.00 51.64 N
+ATOM 1081 CA SER A 155 93.271 105.122 83.454 1.00 51.64 C
+ATOM 1082 C SER A 155 94.404 104.933 82.458 1.00 51.64 C
+ATOM 1083 O SER A 155 95.580 105.108 82.787 1.00 51.64 O
+ATOM 1084 CB SER A 155 92.775 106.569 83.404 1.00 51.64 C
+ATOM 1085 OG SER A 155 92.647 107.016 82.068 1.00 51.64 O
+ATOM 1086 N LEU A 156 94.032 104.572 81.232 1.00 51.64 N
+ATOM 1087 CA LEU A 156 94.980 104.365 80.149 1.00 51.64 C
+ATOM 1088 C LEU A 156 94.808 105.358 79.009 1.00 51.64 C
+ATOM 1089 O LEU A 156 95.508 105.245 77.998 1.00 51.64 O
+ATOM 1090 CB LEU A 156 94.861 102.937 79.607 1.00 51.64 C
+ATOM 1091 CG LEU A 156 95.275 101.806 80.550 1.00 51.64 C
+ATOM 1092 CD1 LEU A 156 95.517 100.526 79.771 1.00 51.64 C
+ATOM 1093 CD2 LEU A 156 96.509 102.189 81.348 1.00 51.64 C
+ATOM 1094 N ASP A 157 93.898 106.319 79.137 1.00 51.64 N
+ATOM 1095 CA ASP A 157 93.690 107.313 78.094 1.00 51.64 C
+ATOM 1096 C ASP A 157 94.760 108.393 78.183 1.00 51.64 C
+ATOM 1097 O ASP A 157 95.023 108.932 79.262 1.00 51.64 O
+ATOM 1098 CB ASP A 157 92.299 107.932 78.216 1.00 51.64 C
+ATOM 1099 CG ASP A 157 91.849 108.610 76.939 1.00 51.64 C
+ATOM 1100 OD1 ASP A 157 92.614 108.593 75.953 1.00 51.64 O
+ATOM 1101 OD2 ASP A 157 90.728 109.159 76.919 1.00 51.64 O
+ATOM 1102 N TYR A 158 95.378 108.703 77.043 1.00 51.64 N
+ATOM 1103 CA TYR A 158 96.446 109.697 77.026 1.00 51.64 C
+ATOM 1104 C TYR A 158 95.909 111.100 77.279 1.00 51.64 C
+ATOM 1105 O TYR A 158 96.520 111.880 78.019 1.00 51.64 O
+ATOM 1106 CB TYR A 158 97.188 109.640 75.692 1.00 51.64 C
+ATOM 1107 CG TYR A 158 98.428 110.500 75.633 1.00 51.64 C
+ATOM 1108 CD1 TYR A 158 99.649 110.022 76.084 1.00 51.64 C
+ATOM 1109 CD2 TYR A 158 98.380 111.787 75.119 1.00 51.64 C
+ATOM 1110 CE1 TYR A 158 100.784 110.802 76.030 1.00 51.64 C
+ATOM 1111 CE2 TYR A 158 99.510 112.575 75.062 1.00 51.64 C
+ATOM 1112 CZ TYR A 158 100.709 112.078 75.520 1.00 51.64 C
+ATOM 1113 OH TYR A 158 101.838 112.860 75.464 1.00 51.64 O
+ATOM 1114 N ASN A 159 94.770 111.442 76.675 1.00 51.64 N
+ATOM 1115 CA ASN A 159 94.273 112.811 76.742 1.00 51.64 C
+ATOM 1116 C ASN A 159 93.664 113.140 78.100 1.00 51.64 C
+ATOM 1117 O ASN A 159 93.803 114.268 78.582 1.00 51.64 O
+ATOM 1118 CB ASN A 159 93.255 113.050 75.630 1.00 51.64 C
+ATOM 1119 CG ASN A 159 93.890 113.063 74.257 1.00 51.64 C
+ATOM 1120 OD1 ASN A 159 95.113 113.063 74.128 1.00 51.64 O
+ATOM 1121 ND2 ASN A 159 93.060 113.071 73.220 1.00 51.64 N
+ATOM 1122 N GLU A 160 92.974 112.182 78.724 1.00 51.64 N
+ATOM 1123 CA GLU A 160 92.356 112.446 80.021 1.00 51.64 C
+ATOM 1124 C GLU A 160 93.406 112.716 81.092 1.00 51.64 C
+ATOM 1125 O GLU A 160 93.254 113.638 81.908 1.00 51.64 O
+ATOM 1126 CB GLU A 160 91.467 111.269 80.420 1.00 51.64 C
+ATOM 1127 CG GLU A 160 90.880 111.373 81.815 1.00 51.64 C
+ATOM 1128 CD GLU A 160 90.011 110.183 82.169 1.00 51.64 C
+ATOM 1129 OE1 GLU A 160 90.196 109.109 81.560 1.00 51.64 O
+ATOM 1130 OE2 GLU A 160 89.144 110.321 83.057 1.00 51.64 O
+ATOM 1131 N ARG A 161 94.477 111.922 81.104 1.00 51.64 N
+ATOM 1132 CA ARG A 161 95.551 112.140 82.065 1.00 51.64 C
+ATOM 1133 C ARG A 161 96.216 113.490 81.845 1.00 51.64 C
+ATOM 1134 O ARG A 161 96.531 114.199 82.807 1.00 51.64 O
+ATOM 1135 CB ARG A 161 96.574 111.012 81.964 1.00 51.64 C
+ATOM 1136 CG ARG A 161 96.011 109.645 82.287 1.00 51.64 C
+ATOM 1137 CD ARG A 161 97.062 108.573 82.117 1.00 51.64 C
+ATOM 1138 NE ARG A 161 97.972 108.539 83.253 1.00 51.64 N
+ATOM 1139 CZ ARG A 161 97.922 107.642 84.226 1.00 51.64 C
+ATOM 1140 NH1 ARG A 161 97.026 106.670 84.224 1.00 51.64 N
+ATOM 1141 NH2 ARG A 161 98.792 107.723 85.227 1.00 51.64 N
+ATOM 1142 N LEU A 162 96.437 113.862 80.582 1.00 51.64 N
+ATOM 1143 CA LEU A 162 97.009 115.169 80.284 1.00 51.64 C
+ATOM 1144 C LEU A 162 96.095 116.287 80.760 1.00 51.64 C
+ATOM 1145 O LEU A 162 96.563 117.287 81.320 1.00 51.64 O
+ATOM 1146 CB LEU A 162 97.272 115.295 78.784 1.00 51.64 C
+ATOM 1147 CG LEU A 162 97.806 116.633 78.273 1.00 51.64 C
+ATOM 1148 CD1 LEU A 162 99.003 117.089 79.087 1.00 51.64 C
+ATOM 1149 CD2 LEU A 162 98.165 116.534 76.803 1.00 51.64 C
+ATOM 1150 N TRP A 163 94.787 116.136 80.545 1.00 51.64 N
+ATOM 1151 CA TRP A 163 93.843 117.156 80.983 1.00 51.64 C
+ATOM 1152 C TRP A 163 93.898 117.331 82.493 1.00 51.64 C
+ATOM 1153 O TRP A 163 93.964 118.458 82.993 1.00 51.64 O
+ATOM 1154 CB TRP A 163 92.426 116.795 80.538 1.00 51.64 C
+ATOM 1155 CG TRP A 163 91.375 117.540 81.298 1.00 51.64 C
+ATOM 1156 CD1 TRP A 163 90.931 118.804 81.053 1.00 51.64 C
+ATOM 1157 CD2 TRP A 163 90.647 117.074 82.440 1.00 51.64 C
+ATOM 1158 NE1 TRP A 163 89.969 119.153 81.966 1.00 51.64 N
+ATOM 1159 CE2 TRP A 163 89.777 118.108 82.830 1.00 51.64 C
+ATOM 1160 CE3 TRP A 163 90.646 115.882 83.169 1.00 51.64 C
+ATOM 1161 CZ2 TRP A 163 88.915 117.986 83.915 1.00 51.64 C
+ATOM 1162 CZ3 TRP A 163 89.790 115.765 84.246 1.00 51.64 C
+ATOM 1163 CH2 TRP A 163 88.936 116.810 84.608 1.00 51.64 C
+ATOM 1164 N ALA A 164 93.881 116.223 83.236 1.00 51.64 N
+ATOM 1165 CA ALA A 164 93.937 116.321 84.693 1.00 51.64 C
+ATOM 1166 C ALA A 164 95.251 116.940 85.156 1.00 51.64 C
+ATOM 1167 O ALA A 164 95.262 117.829 86.022 1.00 51.64 O
+ATOM 1168 CB ALA A 164 93.744 114.942 85.319 1.00 51.64 C
+ATOM 1169 N TRP A 165 96.367 116.494 84.571 1.00 51.64 N
+ATOM 1170 CA TRP A 165 97.684 116.969 84.977 1.00 51.64 C
+ATOM 1171 C TRP A 165 97.836 118.464 84.730 1.00 51.64 C
+ATOM 1172 O TRP A 165 98.398 119.183 85.563 1.00 51.64 O
+ATOM 1173 CB TRP A 165 98.756 116.181 84.225 1.00 51.64 C
+ATOM 1174 CG TRP A 165 100.150 116.368 84.729 1.00 51.64 C
+ATOM 1175 CD1 TRP A 165 100.767 115.658 85.714 1.00 51.64 C
+ATOM 1176 CD2 TRP A 165 101.112 117.314 84.253 1.00 51.64 C
+ATOM 1177 NE1 TRP A 165 102.049 116.111 85.889 1.00 51.64 N
+ATOM 1178 CE2 TRP A 165 102.285 117.128 85.004 1.00 51.64 C
+ATOM 1179 CE3 TRP A 165 101.091 118.306 83.270 1.00 51.64 C
+ATOM 1180 CZ2 TRP A 165 103.427 117.896 84.802 1.00 51.64 C
+ATOM 1181 CZ3 TRP A 165 102.223 119.065 83.072 1.00 51.64 C
+ATOM 1182 CH2 TRP A 165 103.375 118.858 83.834 1.00 51.64 C
+ATOM 1183 N GLU A 166 97.345 118.951 83.590 1.00 51.64 N
+ATOM 1184 CA GLU A 166 97.451 120.377 83.300 1.00 51.64 C
+ATOM 1185 C GLU A 166 96.457 121.192 84.119 1.00 51.64 C
+ATOM 1186 O GLU A 166 96.783 122.293 84.577 1.00 51.64 O
+ATOM 1187 CB GLU A 166 97.253 120.625 81.806 1.00 51.64 C
+ATOM 1188 CG GLU A 166 97.229 122.095 81.401 1.00 51.64 C
+ATOM 1189 CD GLU A 166 98.509 122.837 81.744 1.00 51.64 C
+ATOM 1190 OE1 GLU A 166 99.564 122.187 81.894 1.00 51.64 O
+ATOM 1191 OE2 GLU A 166 98.459 124.079 81.860 1.00 51.64 O
+ATOM 1192 N SER A 167 95.238 120.677 84.309 1.00 51.64 N
+ATOM 1193 CA SER A 167 94.222 121.428 85.035 1.00 51.64 C
+ATOM 1194 C SER A 167 94.615 121.634 86.490 1.00 51.64 C
+ATOM 1195 O SER A 167 94.421 122.725 87.042 1.00 51.64 O
+ATOM 1196 CB SER A 167 92.877 120.712 84.940 1.00 51.64 C
+ATOM 1197 OG SER A 167 92.426 120.657 83.599 1.00 51.64 O
+ATOM 1198 N TRP A 168 95.173 120.605 87.130 1.00 51.64 N
+ATOM 1199 CA TRP A 168 95.547 120.750 88.532 1.00 51.64 C
+ATOM 1200 C TRP A 168 96.599 121.835 88.714 1.00 51.64 C
+ATOM 1201 O TRP A 168 96.544 122.608 89.676 1.00 51.64 O
+ATOM 1202 CB TRP A 168 96.048 119.421 89.080 1.00 51.64 C
+ATOM 1203 CG TRP A 168 96.558 119.489 90.481 1.00 51.64 C
+ATOM 1204 CD1 TRP A 168 97.858 119.425 90.880 1.00 51.64 C
+ATOM 1205 CD2 TRP A 168 95.778 119.627 91.673 1.00 51.64 C
+ATOM 1206 NE1 TRP A 168 97.938 119.518 92.247 1.00 51.64 N
+ATOM 1207 CE2 TRP A 168 96.674 119.643 92.757 1.00 51.64 C
+ATOM 1208 CE3 TRP A 168 94.410 119.741 91.928 1.00 51.64 C
+ATOM 1209 CZ2 TRP A 168 96.247 119.768 94.074 1.00 51.64 C
+ATOM 1210 CZ3 TRP A 168 93.989 119.863 93.235 1.00 51.64 C
+ATOM 1211 CH2 TRP A 168 94.903 119.876 94.291 1.00 51.64 C
+ATOM 1212 N ARG A 169 97.562 121.911 87.801 1.00 51.64 N
+ATOM 1213 CA ARG A 169 98.630 122.894 87.898 1.00 51.64 C
+ATOM 1214 C ARG A 169 98.252 124.255 87.330 1.00 51.64 C
+ATOM 1215 O ARG A 169 98.978 125.226 87.566 1.00 51.64 O
+ATOM 1216 CB ARG A 169 99.883 122.364 87.196 1.00 51.64 C
+ATOM 1217 CG ARG A 169 100.443 121.123 87.865 1.00 51.64 C
+ATOM 1218 CD ARG A 169 101.525 120.460 87.041 1.00 51.64 C
+ATOM 1219 NE ARG A 169 102.368 119.598 87.859 1.00 51.64 N
+ATOM 1220 CZ ARG A 169 102.000 118.416 88.332 1.00 51.64 C
+ATOM 1221 NH1 ARG A 169 100.805 117.911 88.080 1.00 51.64 N
+ATOM 1222 NH2 ARG A 169 102.854 117.721 89.076 1.00 51.64 N
+ATOM 1223 N SER A 170 97.148 124.355 86.592 1.00 51.64 N
+ATOM 1224 CA SER A 170 96.701 125.642 86.075 1.00 51.64 C
+ATOM 1225 C SER A 170 95.654 126.319 86.946 1.00 51.64 C
+ATOM 1226 O SER A 170 95.576 127.551 86.949 1.00 51.64 O
+ATOM 1227 CB SER A 170 96.138 125.480 84.659 1.00 51.64 C
+ATOM 1228 OG SER A 170 95.068 124.554 84.636 1.00 51.64 O
+ATOM 1229 N GLU A 171 94.842 125.558 87.678 1.00 51.86 N
+ATOM 1230 CA GLU A 171 93.835 126.140 88.555 1.00 51.86 C
+ATOM 1231 C GLU A 171 94.189 126.063 90.035 1.00 51.86 C
+ATOM 1232 O GLU A 171 93.395 126.511 90.867 1.00 51.86 O
+ATOM 1233 CB GLU A 171 92.469 125.487 88.311 1.00 51.86 C
+ATOM 1234 CG GLU A 171 91.720 126.029 87.091 1.00 51.86 C
+ATOM 1235 CD GLU A 171 91.820 125.143 85.865 1.00 51.86 C
+ATOM 1236 OE1 GLU A 171 90.910 125.208 85.012 1.00 51.86 O
+ATOM 1237 OE2 GLU A 171 92.813 124.403 85.736 1.00 51.86 O
+ATOM 1238 N VAL A 172 95.349 125.514 90.389 1.00 51.64 N
+ATOM 1239 CA VAL A 172 95.781 125.493 91.783 1.00 51.64 C
+ATOM 1240 C VAL A 172 97.172 126.100 91.901 1.00 51.64 C
+ATOM 1241 O VAL A 172 97.404 126.993 92.723 1.00 51.64 O
+ATOM 1242 CB VAL A 172 95.749 124.068 92.361 1.00 51.64 C
+ATOM 1243 CG1 VAL A 172 96.499 124.015 93.678 1.00 51.64 C
+ATOM 1244 CG2 VAL A 172 94.314 123.606 92.543 1.00 51.64 C
+ATOM 1245 N GLY A 173 98.108 125.616 91.082 1.00 51.64 N
+ATOM 1246 CA GLY A 173 99.470 126.116 91.146 1.00 51.64 C
+ATOM 1247 C GLY A 173 99.592 127.585 90.793 1.00 51.64 C
+ATOM 1248 O GLY A 173 100.446 128.288 91.337 1.00 51.64 O
+ATOM 1249 N LYS A 174 98.751 128.068 89.876 1.00 51.64 N
+ATOM 1250 CA LYS A 174 98.799 129.475 89.498 1.00 51.64 C
+ATOM 1251 C LYS A 174 98.420 130.384 90.659 1.00 51.64 C
+ATOM 1252 O LYS A 174 98.880 131.529 90.724 1.00 51.64 O
+ATOM 1253 CB LYS A 174 97.882 129.729 88.303 1.00 51.64 C
+ATOM 1254 CG LYS A 174 98.361 129.099 87.009 1.00 51.64 C
+ATOM 1255 CD LYS A 174 98.681 130.153 85.968 1.00 51.64 C
+ATOM 1256 CE LYS A 174 98.884 129.530 84.599 1.00 51.64 C
+ATOM 1257 NZ LYS A 174 97.963 130.108 83.583 1.00 51.64 N
+ATOM 1258 N GLN A 175 97.587 129.900 91.578 1.00 51.64 N
+ATOM 1259 CA GLN A 175 97.183 130.685 92.738 1.00 51.64 C
+ATOM 1260 C GLN A 175 98.159 130.581 93.901 1.00 51.64 C
+ATOM 1261 O GLN A 175 97.973 131.278 94.903 1.00 51.64 O
+ATOM 1262 CB GLN A 175 95.791 130.257 93.208 1.00 51.64 C
+ATOM 1263 CG GLN A 175 94.788 130.050 92.093 1.00 51.64 C
+ATOM 1264 CD GLN A 175 93.419 129.678 92.615 1.00 51.64 C
+ATOM 1265 OE1 GLN A 175 93.045 130.049 93.726 1.00 51.64 O
+ATOM 1266 NE2 GLN A 175 92.660 128.939 91.814 1.00 51.64 N
+ATOM 1267 N LEU A 176 99.185 129.737 93.801 1.00 51.64 N
+ATOM 1268 CA LEU A 176 100.122 129.539 94.898 1.00 51.64 C
+ATOM 1269 C LEU A 176 101.437 130.283 94.721 1.00 51.64 C
+ATOM 1270 O LEU A 176 102.132 130.517 95.714 1.00 51.64 O
+ATOM 1271 CB LEU A 176 100.416 128.045 95.080 1.00 51.64 C
+ATOM 1272 CG LEU A 176 99.390 127.234 95.870 1.00 51.64 C
+ATOM 1273 CD1 LEU A 176 99.665 125.747 95.740 1.00 51.64 C
+ATOM 1274 CD2 LEU A 176 99.385 127.651 97.326 1.00 51.64 C
+ATOM 1275 N ARG A 177 101.796 130.654 93.493 1.00 52.48 N
+ATOM 1276 CA ARG A 177 103.084 131.308 93.263 1.00 52.48 C
+ATOM 1277 C ARG A 177 103.212 132.655 93.967 1.00 52.48 C
+ATOM 1278 O ARG A 177 104.244 132.882 94.626 1.00 52.48 O
+ATOM 1279 CB ARG A 177 103.329 131.442 91.756 1.00 52.48 C
+ATOM 1280 CG ARG A 177 104.762 131.789 91.403 1.00 52.48 C
+ATOM 1281 CD ARG A 177 104.951 131.914 89.906 1.00 52.48 C
+ATOM 1282 NE ARG A 177 106.209 132.572 89.576 1.00 52.48 N
+ATOM 1283 CZ ARG A 177 107.362 131.941 89.414 1.00 52.48 C
+ATOM 1284 NH1 ARG A 177 107.456 130.628 89.544 1.00 52.48 N
+ATOM 1285 NH2 ARG A 177 108.449 132.645 89.113 1.00 52.48 N
+ATOM 1286 N PRO A 178 102.251 133.586 93.868 1.00 51.64 N
+ATOM 1287 CA PRO A 178 102.418 134.858 94.590 1.00 51.64 C
+ATOM 1288 C PRO A 178 102.548 134.679 96.089 1.00 51.64 C
+ATOM 1289 O PRO A 178 103.282 135.432 96.741 1.00 51.64 O
+ATOM 1290 CB PRO A 178 101.152 135.641 94.216 1.00 51.64 C
+ATOM 1291 CG PRO A 178 100.705 135.046 92.938 1.00 51.64 C
+ATOM 1292 CD PRO A 178 101.022 133.593 93.055 1.00 51.64 C
+ATOM 1293 N LEU A 179 101.851 133.696 96.659 1.00 52.26 N
+ATOM 1294 CA LEU A 179 101.993 133.430 98.084 1.00 52.26 C
+ATOM 1295 C LEU A 179 103.310 132.729 98.383 1.00 52.26 C
+ATOM 1296 O LEU A 179 103.938 132.991 99.415 1.00 52.26 O
+ATOM 1297 CB LEU A 179 100.814 132.600 98.586 1.00 52.26 C
+ATOM 1298 CG LEU A 179 99.475 133.331 98.684 1.00 52.26 C
+ATOM 1299 CD1 LEU A 179 98.421 132.627 97.851 1.00 52.26 C
+ATOM 1300 CD2 LEU A 179 99.033 133.440 100.133 1.00 52.26 C
+ATOM 1301 N TYR A 180 103.747 131.837 97.490 1.00 51.64 N
+ATOM 1302 CA TYR A 180 104.986 131.104 97.728 1.00 51.64 C
+ATOM 1303 C TYR A 180 106.191 132.032 97.705 1.00 51.64 C
+ATOM 1304 O TYR A 180 107.150 131.821 98.451 1.00 51.64 O
+ATOM 1305 CB TYR A 180 105.157 129.988 96.701 1.00 51.64 C
+ATOM 1306 CG TYR A 180 106.122 128.910 97.143 1.00 51.64 C
+ATOM 1307 CD1 TYR A 180 105.822 128.081 98.213 1.00 51.64 C
+ATOM 1308 CD2 TYR A 180 107.338 128.731 96.501 1.00 51.64 C
+ATOM 1309 CE1 TYR A 180 106.699 127.099 98.624 1.00 51.64 C
+ATOM 1310 CE2 TYR A 180 108.222 127.751 96.907 1.00 51.64 C
+ATOM 1311 CZ TYR A 180 107.896 126.939 97.969 1.00 51.64 C
+ATOM 1312 OH TYR A 180 108.771 125.962 98.379 1.00 51.64 O
+ATOM 1313 N GLU A 181 106.166 133.061 96.856 1.00 53.02 N
+ATOM 1314 CA GLU A 181 107.285 134.000 96.816 1.00 53.02 C
+ATOM 1315 C GLU A 181 107.434 134.739 98.143 1.00 53.02 C
+ATOM 1316 O GLU A 181 108.537 134.830 98.703 1.00 53.02 O
+ATOM 1317 CB GLU A 181 107.098 134.984 95.664 1.00 53.02 C
+ATOM 1318 CG GLU A 181 107.435 134.407 94.304 1.00 53.02 C
+ATOM 1319 CD GLU A 181 106.808 135.189 93.170 1.00 53.02 C
+ATOM 1320 OE1 GLU A 181 107.052 136.409 93.081 1.00 53.02 O
+ATOM 1321 OE2 GLU A 181 106.068 134.584 92.367 1.00 53.02 O
+ATOM 1322 N GLU A 182 106.327 135.269 98.669 1.00 54.30 N
+ATOM 1323 CA GLU A 182 106.379 135.966 99.950 1.00 54.30 C
+ATOM 1324 C GLU A 182 106.725 135.009 101.082 1.00 54.30 C
+ATOM 1325 O GLU A 182 107.434 135.384 102.023 1.00 54.30 O
+ATOM 1326 CB GLU A 182 105.049 136.665 100.223 1.00 54.30 C
+ATOM 1327 CG GLU A 182 105.157 138.175 100.327 1.00 54.30 C
+ATOM 1328 CD GLU A 182 103.977 138.796 101.046 1.00 54.30 C
+ATOM 1329 OE1 GLU A 182 102.862 138.243 100.948 1.00 54.30 O
+ATOM 1330 OE2 GLU A 182 104.165 139.837 101.709 1.00 54.30 O
+ATOM 1331 N TYR A 183 106.236 133.770 101.008 1.00 52.14 N
+ATOM 1332 CA TYR A 183 106.597 132.769 102.004 1.00 52.14 C
+ATOM 1333 C TYR A 183 108.095 132.505 101.990 1.00 52.14 C
+ATOM 1334 O TYR A 183 108.726 132.414 103.048 1.00 52.14 O
+ATOM 1335 CB TYR A 183 105.808 131.484 101.749 1.00 52.14 C
+ATOM 1336 CG TYR A 183 106.513 130.204 102.139 1.00 52.14 C
+ATOM 1337 CD1 TYR A 183 106.408 129.696 103.424 1.00 52.14 C
+ATOM 1338 CD2 TYR A 183 107.267 129.493 101.216 1.00 52.14 C
+ATOM 1339 CE1 TYR A 183 107.042 128.523 103.782 1.00 52.14 C
+ATOM 1340 CE2 TYR A 183 107.907 128.325 101.567 1.00 52.14 C
+ATOM 1341 CZ TYR A 183 107.791 127.845 102.850 1.00 52.14 C
+ATOM 1342 OH TYR A 183 108.427 126.680 103.197 1.00 52.14 O
+ATOM 1343 N VAL A 184 108.681 132.393 100.798 1.00 52.83 N
+ATOM 1344 CA VAL A 184 110.119 132.173 100.680 1.00 52.83 C
+ATOM 1345 C VAL A 184 110.884 133.346 101.275 1.00 52.83 C
+ATOM 1346 O VAL A 184 111.842 133.159 102.035 1.00 52.83 O
+ATOM 1347 CB VAL A 184 110.501 131.935 99.207 1.00 52.83 C
+ATOM 1348 CG1 VAL A 184 111.987 132.151 98.999 1.00 52.83 C
+ATOM 1349 CG2 VAL A 184 110.102 130.536 98.774 1.00 52.83 C
+ATOM 1350 N VAL A 185 110.462 134.572 100.955 1.00 52.75 N
+ATOM 1351 CA VAL A 185 111.157 135.752 101.468 1.00 52.75 C
+ATOM 1352 C VAL A 185 111.092 135.792 102.992 1.00 52.75 C
+ATOM 1353 O VAL A 185 112.105 136.010 103.671 1.00 52.75 O
+ATOM 1354 CB VAL A 185 110.571 137.032 100.845 1.00 52.75 C
+ATOM 1355 CG1 VAL A 185 111.136 138.262 101.533 1.00 52.75 C
+ATOM 1356 CG2 VAL A 185 110.858 137.073 99.354 1.00 52.75 C
+ATOM 1357 N LEU A 186 109.901 135.568 103.554 1.00 54.01 N
+ATOM 1358 CA LEU A 186 109.736 135.650 105.002 1.00 54.01 C
+ATOM 1359 C LEU A 186 110.496 134.540 105.718 1.00 54.01 C
+ATOM 1360 O LEU A 186 111.124 134.781 106.757 1.00 54.01 O
+ATOM 1361 CB LEU A 186 108.252 135.607 105.364 1.00 54.01 C
+ATOM 1362 CG LEU A 186 107.430 136.851 105.016 1.00 54.01 C
+ATOM 1363 CD1 LEU A 186 106.015 136.732 105.551 1.00 54.01 C
+ATOM 1364 CD2 LEU A 186 108.098 138.110 105.543 1.00 54.01 C
+ATOM 1365 N LYS A 187 110.455 133.316 105.185 1.00 54.32 N
+ATOM 1366 CA LYS A 187 111.181 132.219 105.811 1.00 54.32 C
+ATOM 1367 C LYS A 187 112.684 132.435 105.728 1.00 54.32 C
+ATOM 1368 O LYS A 187 113.413 132.107 106.669 1.00 54.32 O
+ATOM 1369 CB LYS A 187 110.793 130.890 105.166 1.00 54.32 C
+ATOM 1370 CG LYS A 187 109.359 130.477 105.422 1.00 54.32 C
+ATOM 1371 CD LYS A 187 109.050 130.393 106.906 1.00 54.32 C
+ATOM 1372 CE LYS A 187 108.915 128.952 107.360 1.00 54.32 C
+ATOM 1373 NZ LYS A 187 108.318 128.849 108.718 1.00 54.32 N
+ATOM 1374 N ASN A 188 113.169 132.980 104.609 1.00 54.79 N
+ATOM 1375 CA ASN A 188 114.588 133.293 104.500 1.00 54.79 C
+ATOM 1376 C ASN A 188 114.993 134.354 105.513 1.00 54.79 C
+ATOM 1377 O ASN A 188 116.052 134.249 106.146 1.00 54.79 O
+ATOM 1378 CB ASN A 188 114.913 133.749 103.081 1.00 54.79 C
+ATOM 1379 CG ASN A 188 115.288 132.600 102.173 1.00 54.79 C
+ATOM 1380 OD1 ASN A 188 114.668 131.538 102.211 1.00 54.79 O
+ATOM 1381 ND2 ASN A 188 116.306 132.806 101.348 1.00 54.79 N
+ATOM 1382 N GLU A 189 114.161 135.384 105.683 1.00 57.29 N
+ATOM 1383 CA GLU A 189 114.465 136.415 106.670 1.00 57.29 C
+ATOM 1384 C GLU A 189 114.489 135.836 108.079 1.00 57.29 C
+ATOM 1385 O GLU A 189 115.375 136.160 108.878 1.00 57.29 O
+ATOM 1386 CB GLU A 189 113.450 137.552 106.572 1.00 57.29 C
+ATOM 1387 CG GLU A 189 113.919 138.850 107.199 1.00 57.29 C
+ATOM 1388 CD GLU A 189 113.079 139.251 108.389 1.00 57.29 C
+ATOM 1389 OE1 GLU A 189 112.531 138.347 109.052 1.00 57.29 O
+ATOM 1390 OE2 GLU A 189 112.965 140.464 108.661 1.00 57.29 O
+ATOM 1391 N MET A 190 113.528 134.966 108.397 1.00 57.14 N
+ATOM 1392 CA MET A 190 113.510 134.326 109.709 1.00 57.14 C
+ATOM 1393 C MET A 190 114.737 133.450 109.918 1.00 57.14 C
+ATOM 1394 O MET A 190 115.326 133.442 111.006 1.00 57.14 O
+ATOM 1395 CB MET A 190 112.235 133.501 109.873 1.00 57.14 C
+ATOM 1396 CG MET A 190 112.027 132.956 111.272 1.00 57.14 C
+ATOM 1397 SD MET A 190 112.216 131.166 111.341 1.00 57.14 S
+ATOM 1398 CE MET A 190 110.989 130.649 110.144 1.00 57.14 C
+ATOM 1399 N ALA A 191 115.132 132.696 108.891 1.00 55.72 N
+ATOM 1400 CA ALA A 191 116.305 131.839 109.006 1.00 55.72 C
+ATOM 1401 C ALA A 191 117.563 132.661 109.241 1.00 55.72 C
+ATOM 1402 O ALA A 191 118.404 132.299 110.072 1.00 55.72 O
+ATOM 1403 CB ALA A 191 116.451 130.979 107.752 1.00 55.72 C
+ATOM 1404 N ARG A 192 117.712 133.771 108.517 1.00 55.73 N
+ATOM 1405 CA ARG A 192 118.869 134.633 108.732 1.00 55.73 C
+ATOM 1406 C ARG A 192 118.840 135.261 110.120 1.00 55.73 C
+ATOM 1407 O ARG A 192 119.888 135.416 110.757 1.00 55.73 O
+ATOM 1408 CB ARG A 192 118.935 135.707 107.647 1.00 55.73 C
+ATOM 1409 CG ARG A 192 119.115 135.150 106.248 1.00 55.73 C
+ATOM 1410 CD ARG A 192 118.859 136.211 105.186 1.00 55.73 C
+ATOM 1411 NE ARG A 192 119.376 135.855 103.868 1.00 55.73 N
+ATOM 1412 CZ ARG A 192 119.040 134.773 103.176 1.00 55.73 C
+ATOM 1413 NH1 ARG A 192 118.141 133.911 103.624 1.00 55.73 N
+ATOM 1414 NH2 ARG A 192 119.609 134.557 101.994 1.00 55.73 N
+ATOM 1415 N ALA A 193 117.653 135.630 110.607 1.00 55.55 N
+ATOM 1416 CA ALA A 193 117.540 136.176 111.954 1.00 55.55 C
+ATOM 1417 C ALA A 193 117.822 135.135 113.027 1.00 55.55 C
+ATOM 1418 O ALA A 193 118.209 135.500 114.141 1.00 55.55 O
+ATOM 1419 CB ALA A 193 116.151 136.777 112.165 1.00 55.55 C
+ATOM 1420 N ASN A 194 117.629 133.853 112.722 1.00 56.14 N
+ATOM 1421 CA ASN A 194 117.924 132.769 113.647 1.00 56.14 C
+ATOM 1422 C ASN A 194 119.362 132.278 113.531 1.00 56.14 C
+ATOM 1423 O ASN A 194 119.659 131.154 113.952 1.00 56.14 O
+ATOM 1424 CB ASN A 194 116.953 131.609 113.421 1.00 56.14 C
+ATOM 1425 CG ASN A 194 116.424 131.032 114.715 1.00 56.14 C
+ATOM 1426 OD1 ASN A 194 115.214 130.918 114.910 1.00 56.14 O
+ATOM 1427 ND2 ASN A 194 117.331 130.668 115.612 1.00 56.14 N
+ATOM 1428 N HIS A 195 120.248 133.090 112.953 1.00 54.77 N
+ATOM 1429 CA HIS A 195 121.669 132.773 112.816 1.00 54.77 C
+ATOM 1430 C HIS A 195 121.892 131.566 111.904 1.00 54.77 C
+ATOM 1431 O HIS A 195 122.602 130.618 112.245 1.00 54.77 O
+ATOM 1432 CB HIS A 195 122.321 132.565 114.184 1.00 54.77 C
+ATOM 1433 CG HIS A 195 122.253 133.769 115.069 1.00 54.77 C
+ATOM 1434 ND1 HIS A 195 121.521 133.796 116.236 1.00 54.77 N
+ATOM 1435 CD2 HIS A 195 122.816 134.995 114.950 1.00 54.77 C
+ATOM 1436 CE1 HIS A 195 121.641 134.983 116.801 1.00 54.77 C
+ATOM 1437 NE2 HIS A 195 122.422 135.729 116.041 1.00 54.77 N
+ATOM 1438 N TYR A 196 121.273 131.611 110.731 1.00 53.10 N
+ATOM 1439 CA TYR A 196 121.526 130.684 109.638 1.00 53.10 C
+ATOM 1440 C TYR A 196 121.846 131.487 108.380 1.00 53.10 C
+ATOM 1441 O TYR A 196 121.965 132.714 108.417 1.00 53.10 O
+ATOM 1442 CB TYR A 196 120.329 129.760 109.409 1.00 53.10 C
+ATOM 1443 CG TYR A 196 120.196 128.647 110.421 1.00 53.10 C
+ATOM 1444 CD1 TYR A 196 121.057 127.560 110.403 1.00 53.10 C
+ATOM 1445 CD2 TYR A 196 119.200 128.676 111.386 1.00 53.10 C
+ATOM 1446 CE1 TYR A 196 120.936 126.539 111.323 1.00 53.10 C
+ATOM 1447 CE2 TYR A 196 119.072 127.659 112.310 1.00 53.10 C
+ATOM 1448 CZ TYR A 196 119.942 126.593 112.273 1.00 53.10 C
+ATOM 1449 OH TYR A 196 119.819 125.578 113.190 1.00 53.10 O
+ATOM 1450 N GLU A 197 121.986 130.790 107.254 1.00 54.21 N
+ATOM 1451 CA GLU A 197 122.184 131.468 105.979 1.00 54.21 C
+ATOM 1452 C GLU A 197 120.971 131.404 105.065 1.00 54.21 C
+ATOM 1453 O GLU A 197 120.748 132.338 104.289 1.00 54.21 O
+ATOM 1454 CB GLU A 197 123.403 130.899 105.246 1.00 54.21 C
+ATOM 1455 CG GLU A 197 123.673 129.436 105.511 1.00 54.21 C
+ATOM 1456 CD GLU A 197 124.874 129.227 106.412 1.00 54.21 C
+ATOM 1457 OE1 GLU A 197 124.941 129.877 107.476 1.00 54.21 O
+ATOM 1458 OE2 GLU A 197 125.751 128.412 106.056 1.00 54.21 O
+ATOM 1459 N ASP A 198 120.184 130.335 105.136 1.00 52.99 N
+ATOM 1460 CA ASP A 198 118.937 130.244 104.387 1.00 52.99 C
+ATOM 1461 C ASP A 198 118.075 129.166 105.026 1.00 52.99 C
+ATOM 1462 O ASP A 198 118.527 128.416 105.894 1.00 52.99 O
+ATOM 1463 CB ASP A 198 119.184 129.954 102.904 1.00 52.99 C
+ATOM 1464 CG ASP A 198 120.196 128.853 102.684 1.00 52.99 C
+ATOM 1465 OD1 ASP A 198 121.262 128.881 103.333 1.00 52.99 O
+ATOM 1466 OD2 ASP A 198 119.928 127.956 101.858 1.00 52.99 O
+ATOM 1467 N TYR A 199 116.816 129.104 104.587 1.00 53.40 N
+ATOM 1468 CA TYR A 199 115.889 128.124 105.142 1.00 53.40 C
+ATOM 1469 C TYR A 199 116.313 126.695 104.824 1.00 53.40 C
+ATOM 1470 O TYR A 199 116.031 125.780 105.606 1.00 53.40 O
+ATOM 1471 CB TYR A 199 114.475 128.385 104.626 1.00 53.40 C
+ATOM 1472 CG TYR A 199 113.392 127.765 105.480 1.00 53.40 C
+ATOM 1473 CD1 TYR A 199 113.280 128.075 106.826 1.00 53.40 C
+ATOM 1474 CD2 TYR A 199 112.482 126.868 104.938 1.00 53.40 C
+ATOM 1475 CE1 TYR A 199 112.293 127.511 107.608 1.00 53.40 C
+ATOM 1476 CE2 TYR A 199 111.493 126.300 105.711 1.00 53.40 C
+ATOM 1477 CZ TYR A 199 111.404 126.624 107.045 1.00 53.40 C
+ATOM 1478 OH TYR A 199 110.418 126.058 107.820 1.00 53.40 O
+ATOM 1479 N GLY A 200 116.977 126.481 103.687 1.00 52.11 N
+ATOM 1480 CA GLY A 200 117.460 125.148 103.366 1.00 52.11 C
+ATOM 1481 C GLY A 200 118.483 124.644 104.365 1.00 52.11 C
+ATOM 1482 O GLY A 200 118.464 123.474 104.753 1.00 52.11 O
+ATOM 1483 N ASP A 201 119.393 125.520 104.794 1.00 51.96 N
+ATOM 1484 CA ASP A 201 120.348 125.151 105.832 1.00 51.96 C
+ATOM 1485 C ASP A 201 119.630 124.875 107.150 1.00 51.96 C
+ATOM 1486 O ASP A 201 119.972 123.918 107.857 1.00 51.96 O
+ATOM 1487 CB ASP A 201 121.395 126.267 105.958 1.00 51.96 C
+ATOM 1488 CG ASP A 201 122.446 126.009 107.036 1.00 51.96 C
+ATOM 1489 OD1 ASP A 201 122.238 125.196 107.950 1.00 51.96 O
+ATOM 1490 OD2 ASP A 201 123.523 126.631 106.956 1.00 51.96 O
+ATOM 1491 N TYR A 202 118.621 125.682 107.480 1.00 52.08 N
+ATOM 1492 CA TYR A 202 117.830 125.435 108.680 1.00 52.08 C
+ATOM 1493 C TYR A 202 117.191 124.053 108.636 1.00 52.08 C
+ATOM 1494 O TYR A 202 117.141 123.350 109.652 1.00 52.08 O
+ATOM 1495 CB TYR A 202 116.776 126.537 108.826 1.00 52.08 C
+ATOM 1496 CG TYR A 202 115.695 126.300 109.861 1.00 52.08 C
+ATOM 1497 CD1 TYR A 202 114.577 125.530 109.571 1.00 52.08 C
+ATOM 1498 CD2 TYR A 202 115.788 126.863 111.126 1.00 52.08 C
+ATOM 1499 CE1 TYR A 202 113.591 125.320 110.512 1.00 52.08 C
+ATOM 1500 CE2 TYR A 202 114.805 126.658 112.074 1.00 52.08 C
+ATOM 1501 CZ TYR A 202 113.709 125.886 111.761 1.00 52.08 C
+ATOM 1502 OH TYR A 202 112.727 125.678 112.702 1.00 52.08 O
+ATOM 1503 N TRP A 203 116.697 123.647 107.466 1.00 51.64 N
+ATOM 1504 CA TRP A 203 116.116 122.317 107.323 1.00 51.64 C
+ATOM 1505 C TRP A 203 117.179 121.232 107.440 1.00 51.64 C
+ATOM 1506 O TRP A 203 116.957 120.203 108.088 1.00 51.64 O
+ATOM 1507 CB TRP A 203 115.390 122.214 105.986 1.00 51.64 C
+ATOM 1508 CG TRP A 203 113.917 122.370 106.103 1.00 51.64 C
+ATOM 1509 CD1 TRP A 203 113.193 122.466 107.252 1.00 51.64 C
+ATOM 1510 CD2 TRP A 203 112.985 122.486 105.028 1.00 51.64 C
+ATOM 1511 NE1 TRP A 203 111.862 122.618 106.959 1.00 51.64 N
+ATOM 1512 CE2 TRP A 203 111.708 122.635 105.599 1.00 51.64 C
+ATOM 1513 CE3 TRP A 203 113.104 122.472 103.638 1.00 51.64 C
+ATOM 1514 CZ2 TRP A 203 110.560 122.768 104.827 1.00 51.64 C
+ATOM 1515 CZ3 TRP A 203 111.967 122.606 102.876 1.00 51.64 C
+ATOM 1516 CH2 TRP A 203 110.710 122.752 103.470 1.00 51.64 C
+ATOM 1517 N ARG A 204 118.338 121.444 106.812 1.00 51.64 N
+ATOM 1518 CA ARG A 204 119.436 120.487 106.887 1.00 51.64 C
+ATOM 1519 C ARG A 204 119.979 120.338 108.299 1.00 51.64 C
+ATOM 1520 O ARG A 204 120.644 119.340 108.593 1.00 51.64 O
+ATOM 1521 CB ARG A 204 120.567 120.913 105.951 1.00 51.64 C
+ATOM 1522 CG ARG A 204 120.475 120.351 104.549 1.00 51.64 C
+ATOM 1523 CD ARG A 204 121.659 120.797 103.709 1.00 51.64 C
+ATOM 1524 NE ARG A 204 121.344 121.973 102.907 1.00 51.64 N
+ATOM 1525 CZ ARG A 204 122.083 123.072 102.861 1.00 51.64 C
+ATOM 1526 NH1 ARG A 204 123.198 123.185 103.563 1.00 51.64 N
+ATOM 1527 NH2 ARG A 204 121.690 124.085 102.095 1.00 51.64 N
+ATOM 1528 N GLY A 205 119.719 121.312 109.171 1.00 51.64 N
+ATOM 1529 CA GLY A 205 120.244 121.291 110.527 1.00 51.64 C
+ATOM 1530 C GLY A 205 119.851 120.079 111.349 1.00 51.64 C
+ATOM 1531 O GLY A 205 120.441 119.862 112.414 1.00 51.64 O
+ATOM 1532 N ASP A 206 118.875 119.291 110.896 1.00 51.64 N
+ATOM 1533 CA ASP A 206 118.495 118.095 111.641 1.00 51.64 C
+ATOM 1534 C ASP A 206 119.615 117.060 111.627 1.00 51.64 C
+ATOM 1535 O ASP A 206 119.837 116.359 112.620 1.00 51.64 O
+ATOM 1536 CB ASP A 206 117.208 117.505 111.066 1.00 51.64 C
+ATOM 1537 CG ASP A 206 116.779 116.233 111.773 1.00 51.64 C
+ATOM 1538 OD1 ASP A 206 117.117 116.062 112.963 1.00 51.64 O
+ATOM 1539 OD2 ASP A 206 116.101 115.401 111.138 1.00 51.64 O
+ATOM 1540 N TYR A 207 120.335 116.955 110.511 1.00 51.64 N
+ATOM 1541 CA TYR A 207 121.414 115.985 110.366 1.00 51.64 C
+ATOM 1542 C TYR A 207 122.738 116.476 110.936 1.00 51.64 C
+ATOM 1543 O TYR A 207 123.728 115.741 110.874 1.00 51.64 O
+ATOM 1544 CB TYR A 207 121.596 115.620 108.892 1.00 51.64 C
+ATOM 1545 CG TYR A 207 120.428 114.881 108.282 1.00 51.64 C
+ATOM 1546 CD1 TYR A 207 119.269 115.551 107.923 1.00 51.64 C
+ATOM 1547 CD2 TYR A 207 120.488 113.516 108.056 1.00 51.64 C
+ATOM 1548 CE1 TYR A 207 118.203 114.882 107.362 1.00 51.64 C
+ATOM 1549 CE2 TYR A 207 119.425 112.839 107.497 1.00 51.64 C
+ATOM 1550 CZ TYR A 207 118.286 113.528 107.151 1.00 51.64 C
+ATOM 1551 OH TYR A 207 117.224 112.857 106.593 1.00 51.64 O
+ATOM 1552 N GLU A 208 122.782 117.688 111.480 1.00 51.64 N
+ATOM 1553 CA GLU A 208 124.029 118.250 111.979 1.00 51.64 C
+ATOM 1554 C GLU A 208 124.447 117.584 113.284 1.00 51.64 C
+ATOM 1555 O GLU A 208 123.624 117.371 114.178 1.00 51.64 O
+ATOM 1556 CB GLU A 208 123.882 119.755 112.187 1.00 51.64 C
+ATOM 1557 CG GLU A 208 125.176 120.463 112.541 1.00 51.64 C
+ATOM 1558 CD GLU A 208 124.943 121.787 113.235 1.00 51.64 C
+ATOM 1559 OE1 GLU A 208 123.818 122.009 113.730 1.00 51.64 O
+ATOM 1560 OE2 GLU A 208 125.883 122.607 113.285 1.00 51.64 O
+ATOM 1561 N VAL A 209 125.732 117.255 113.388 1.00 51.64 N
+ATOM 1562 CA VAL A 209 126.335 116.758 114.618 1.00 51.64 C
+ATOM 1563 C VAL A 209 127.579 117.586 114.898 1.00 51.64 C
+ATOM 1564 O VAL A 209 128.458 117.702 114.038 1.00 51.64 O
+ATOM 1565 CB VAL A 209 126.691 115.263 114.525 1.00 51.64 C
+ATOM 1566 CG1 VAL A 209 127.355 114.800 115.809 1.00 51.64 C
+ATOM 1567 CG2 VAL A 209 125.453 114.437 114.236 1.00 51.64 C
+ATOM 1568 N ASN A 210 127.652 118.163 116.095 1.00 51.64 N
+ATOM 1569 CA ASN A 210 128.784 118.986 116.494 1.00 51.64 C
+ATOM 1570 C ASN A 210 129.190 118.645 117.918 1.00 51.64 C
+ATOM 1571 O ASN A 210 128.334 118.451 118.784 1.00 51.64 O
+ATOM 1572 CB ASN A 210 128.455 120.481 116.398 1.00 51.64 C
+ATOM 1573 CG ASN A 210 128.675 121.040 115.007 1.00 51.64 C
+ATOM 1574 OD1 ASN A 210 129.185 120.352 114.125 1.00 51.64 O
+ATOM 1575 ND2 ASN A 210 128.288 122.294 114.804 1.00 51.64 N
+ATOM 1576 N GLY A 211 130.497 118.572 118.153 1.00 51.64 N
+ATOM 1577 CA GLY A 211 131.004 118.401 119.500 1.00 51.64 C
+ATOM 1578 C GLY A 211 131.685 117.076 119.768 1.00 51.64 C
+ATOM 1579 O GLY A 211 132.718 117.031 120.441 1.00 51.64 O
+ATOM 1580 N VAL A 212 131.120 115.991 119.253 1.00 51.64 N
+ATOM 1581 CA VAL A 212 131.672 114.662 119.492 1.00 51.64 C
+ATOM 1582 C VAL A 212 132.782 114.397 118.485 1.00 51.64 C
+ATOM 1583 O VAL A 212 132.574 114.503 117.270 1.00 51.64 O
+ATOM 1584 CB VAL A 212 130.573 113.593 119.405 1.00 51.64 C
+ATOM 1585 CG1 VAL A 212 131.143 112.223 119.728 1.00 51.64 C
+ATOM 1586 CG2 VAL A 212 129.429 113.933 120.343 1.00 51.64 C
+ATOM 1587 N ASP A 213 133.965 114.053 118.987 1.00 51.64 N
+ATOM 1588 CA ASP A 213 135.114 113.814 118.126 1.00 51.64 C
+ATOM 1589 C ASP A 213 134.970 112.476 117.414 1.00 51.64 C
+ATOM 1590 O ASP A 213 134.697 111.451 118.045 1.00 51.64 O
+ATOM 1591 CB ASP A 213 136.406 113.844 118.941 1.00 51.64 C
+ATOM 1592 CG ASP A 213 136.693 115.212 119.527 1.00 51.64 C
+ATOM 1593 OD1 ASP A 213 136.277 116.220 118.919 1.00 51.64 O
+ATOM 1594 OD2 ASP A 213 137.336 115.279 120.596 1.00 51.64 O
+ATOM 1595 N GLY A 214 135.154 112.490 116.096 1.00 51.64 N
+ATOM 1596 CA GLY A 214 135.073 111.292 115.292 1.00 51.64 C
+ATOM 1597 C GLY A 214 133.701 110.975 114.745 1.00 51.64 C
+ATOM 1598 O GLY A 214 133.592 110.140 113.839 1.00 51.64 O
+ATOM 1599 N TYR A 215 132.650 111.617 115.254 1.00 51.64 N
+ATOM 1600 CA TYR A 215 131.288 111.379 114.791 1.00 51.64 C
+ATOM 1601 C TYR A 215 130.631 112.656 114.283 1.00 51.64 C
+ATOM 1602 O TYR A 215 129.401 112.745 114.248 1.00 51.64 O
+ATOM 1603 CB TYR A 215 130.446 110.756 115.906 1.00 51.64 C
+ATOM 1604 CG TYR A 215 130.933 109.400 116.361 1.00 51.64 C
+ATOM 1605 CD1 TYR A 215 130.673 108.262 115.615 1.00 51.64 C
+ATOM 1606 CD2 TYR A 215 131.656 109.259 117.535 1.00 51.64 C
+ATOM 1607 CE1 TYR A 215 131.114 107.025 116.026 1.00 51.64 C
+ATOM 1608 CE2 TYR A 215 132.102 108.024 117.953 1.00 51.64 C
+ATOM 1609 CZ TYR A 215 131.829 106.911 117.195 1.00 51.64 C
+ATOM 1610 OH TYR A 215 132.272 105.678 117.608 1.00 51.64 O
+ATOM 1611 N ASP A 216 131.426 113.644 113.888 1.00 51.64 N
+ATOM 1612 CA ASP A 216 130.900 114.923 113.448 1.00 51.64 C
+ATOM 1613 C ASP A 216 130.266 114.805 112.066 1.00 51.64 C
+ATOM 1614 O ASP A 216 130.557 113.891 111.292 1.00 51.64 O
+ATOM 1615 CB ASP A 216 132.005 115.977 113.426 1.00 51.64 C
+ATOM 1616 CG ASP A 216 132.146 116.698 114.749 1.00 51.64 C
+ATOM 1617 OD1 ASP A 216 131.111 116.972 115.390 1.00 51.64 O
+ATOM 1618 OD2 ASP A 216 133.292 116.993 115.148 1.00 51.64 O
+ATOM 1619 N TYR A 217 129.386 115.757 111.765 1.00 51.64 N
+ATOM 1620 CA TYR A 217 128.700 115.785 110.476 1.00 51.64 C
+ATOM 1621 C TYR A 217 128.271 117.220 110.206 1.00 51.64 C
+ATOM 1622 O TYR A 217 127.349 117.720 110.856 1.00 51.64 O
+ATOM 1623 CB TYR A 217 127.504 114.844 110.480 1.00 51.64 C
+ATOM 1624 CG TYR A 217 127.083 114.370 109.110 1.00 51.64 C
+ATOM 1625 CD1 TYR A 217 127.724 113.307 108.497 1.00 51.64 C
+ATOM 1626 CD2 TYR A 217 126.041 114.982 108.434 1.00 51.64 C
+ATOM 1627 CE1 TYR A 217 127.340 112.870 107.249 1.00 51.64 C
+ATOM 1628 CE2 TYR A 217 125.650 114.551 107.188 1.00 51.64 C
+ATOM 1629 CZ TYR A 217 126.302 113.495 106.599 1.00 51.64 C
+ATOM 1630 OH TYR A 217 125.915 113.062 105.354 1.00 51.64 O
+ATOM 1631 N SER A 218 128.936 117.874 109.259 1.00 51.64 N
+ATOM 1632 CA SER A 218 128.585 119.235 108.893 1.00 51.64 C
+ATOM 1633 C SER A 218 127.303 119.255 108.068 1.00 51.64 C
+ATOM 1634 O SER A 218 126.928 118.272 107.426 1.00 51.64 O
+ATOM 1635 CB SER A 218 129.721 119.894 108.111 1.00 51.64 C
+ATOM 1636 OG SER A 218 129.477 119.840 106.716 1.00 51.64 O
+ATOM 1637 N ARG A 219 126.625 120.403 108.097 1.00 51.64 N
+ATOM 1638 CA ARG A 219 125.375 120.539 107.359 1.00 51.64 C
+ATOM 1639 C ARG A 219 125.609 120.553 105.855 1.00 51.64 C
+ATOM 1640 O ARG A 219 124.719 120.170 105.088 1.00 51.64 O
+ATOM 1641 CB ARG A 219 124.643 121.802 107.804 1.00 51.64 C
+ATOM 1642 CG ARG A 219 124.211 121.754 109.255 1.00 51.64 C
+ATOM 1643 CD ARG A 219 123.293 122.900 109.617 1.00 51.64 C
+ATOM 1644 NE ARG A 219 123.901 124.199 109.359 1.00 51.64 N
+ATOM 1645 CZ ARG A 219 124.144 125.110 110.291 1.00 51.64 C
+ATOM 1646 NH1 ARG A 219 123.846 124.895 111.561 1.00 51.64 N
+ATOM 1647 NH2 ARG A 219 124.698 126.266 109.940 1.00 51.64 N
+ATOM 1648 N GLY A 220 126.791 120.989 105.414 1.00 51.64 N
+ATOM 1649 CA GLY A 220 127.118 120.941 104.001 1.00 51.64 C
+ATOM 1650 C GLY A 220 127.500 119.564 103.502 1.00 51.64 C
+ATOM 1651 O GLY A 220 127.427 119.313 102.295 1.00 51.64 O
+ATOM 1652 N GLN A 221 127.909 118.667 104.403 1.00 51.64 N
+ATOM 1653 CA GLN A 221 128.270 117.312 104.003 1.00 51.64 C
+ATOM 1654 C GLN A 221 127.070 116.515 103.514 1.00 51.64 C
+ATOM 1655 O GLN A 221 127.249 115.514 102.807 1.00 51.64 O
+ATOM 1656 CB GLN A 221 128.936 116.583 105.169 1.00 51.64 C
+ATOM 1657 CG GLN A 221 130.002 115.590 104.752 1.00 51.64 C
+ATOM 1658 CD GLN A 221 130.893 115.183 105.905 1.00 51.64 C
+ATOM 1659 OE1 GLN A 221 130.905 115.829 106.953 1.00 51.64 O
+ATOM 1660 NE2 GLN A 221 131.647 114.106 105.719 1.00 51.64 N
+ATOM 1661 N LEU A 222 125.857 116.938 103.874 1.00 51.64 N
+ATOM 1662 CA LEU A 222 124.659 116.222 103.454 1.00 51.64 C
+ATOM 1663 C LEU A 222 124.536 116.204 101.937 1.00 51.64 C
+ATOM 1664 O LEU A 222 124.240 115.161 101.343 1.00 51.64 O
+ATOM 1665 CB LEU A 222 123.427 116.866 104.087 1.00 51.64 C
+ATOM 1666 CG LEU A 222 122.267 115.979 104.537 1.00 51.64 C
+ATOM 1667 CD1 LEU A 222 121.339 116.781 105.426 1.00 51.64 C
+ATOM 1668 CD2 LEU A 222 121.508 115.418 103.354 1.00 51.64 C
+ATOM 1669 N ILE A 223 124.772 117.349 101.294 1.00 51.64 N
+ATOM 1670 CA ILE A 223 124.662 117.425 99.841 1.00 51.64 C
+ATOM 1671 C ILE A 223 125.692 116.520 99.181 1.00 51.64 C
+ATOM 1672 O ILE A 223 125.383 115.789 98.231 1.00 51.64 O
+ATOM 1673 CB ILE A 223 124.808 118.883 99.371 1.00 51.64 C
+ATOM 1674 CG1 ILE A 223 124.090 119.828 100.333 1.00 51.64 C
+ATOM 1675 CG2 ILE A 223 124.254 119.045 97.968 1.00 51.64 C
+ATOM 1676 CD1 ILE A 223 124.027 121.256 99.849 1.00 51.64 C
+ATOM 1677 N GLU A 224 126.933 116.557 99.672 1.00 51.64 N
+ATOM 1678 CA GLU A 224 127.984 115.733 99.088 1.00 51.64 C
+ATOM 1679 C GLU A 224 127.661 114.253 99.221 1.00 51.64 C
+ATOM 1680 O GLU A 224 127.811 113.489 98.259 1.00 51.64 O
+ATOM 1681 CB GLU A 224 129.325 116.052 99.746 1.00 51.64 C
+ATOM 1682 CG GLU A 224 129.624 117.535 99.855 1.00 51.64 C
+ATOM 1683 CD GLU A 224 130.882 117.817 100.650 1.00 51.64 C
+ATOM 1684 OE1 GLU A 224 131.523 116.851 101.113 1.00 51.64 O
+ATOM 1685 OE2 GLU A 224 131.230 119.006 100.812 1.00 51.64 O
+ATOM 1686 N ASP A 225 127.202 113.829 100.401 1.00 51.64 N
+ATOM 1687 CA ASP A 225 126.859 112.423 100.591 1.00 51.64 C
+ATOM 1688 C ASP A 225 125.687 112.011 99.708 1.00 51.64 C
+ATOM 1689 O ASP A 225 125.688 110.914 99.136 1.00 51.64 O
+ATOM 1690 CB ASP A 225 126.550 112.152 102.061 1.00 51.64 C
+ATOM 1691 CG ASP A 225 127.791 112.185 102.928 1.00 51.64 C
+ATOM 1692 OD1 ASP A 225 128.906 112.199 102.367 1.00 51.64 O
+ATOM 1693 OD2 ASP A 225 127.653 112.191 104.168 1.00 51.64 O
+ATOM 1694 N VAL A 226 124.681 112.880 99.577 1.00 51.64 N
+ATOM 1695 CA VAL A 226 123.521 112.545 98.756 1.00 51.64 C
+ATOM 1696 C VAL A 226 123.924 112.384 97.295 1.00 51.64 C
+ATOM 1697 O VAL A 226 123.515 111.425 96.627 1.00 51.64 O
+ATOM 1698 CB VAL A 226 122.418 113.605 98.933 1.00 51.64 C
+ATOM 1699 CG1 VAL A 226 121.370 113.460 97.857 1.00 51.64 C
+ATOM 1700 CG2 VAL A 226 121.775 113.471 100.299 1.00 51.64 C
+ATOM 1701 N GLU A 227 124.736 113.310 96.773 1.00 51.64 N
+ATOM 1702 CA GLU A 227 125.181 113.187 95.387 1.00 51.64 C
+ATOM 1703 C GLU A 227 126.064 111.961 95.190 1.00 51.64 C
+ATOM 1704 O GLU A 227 125.955 111.264 94.171 1.00 51.64 O
+ATOM 1705 CB GLU A 227 125.913 114.452 94.939 1.00 51.64 C
+ATOM 1706 CG GLU A 227 125.153 115.742 95.181 1.00 51.64 C
+ATOM 1707 CD GLU A 227 126.059 116.957 95.170 1.00 51.64 C
+ATOM 1708 OE1 GLU A 227 127.295 116.778 95.171 1.00 51.64 O
+ATOM 1709 OE2 GLU A 227 125.537 118.090 95.153 1.00 51.64 O
+ATOM 1710 N HIS A 228 126.944 111.678 96.153 1.00 51.64 N
+ATOM 1711 CA HIS A 228 127.804 110.504 96.050 1.00 51.64 C
+ATOM 1712 C HIS A 228 126.983 109.222 95.997 1.00 51.64 C
+ATOM 1713 O HIS A 228 127.297 108.307 95.227 1.00 51.64 O
+ATOM 1714 CB HIS A 228 128.777 110.476 97.227 1.00 51.64 C
+ATOM 1715 CG HIS A 228 129.927 109.537 97.042 1.00 51.64 C
+ATOM 1716 ND1 HIS A 228 130.050 108.363 97.753 1.00 51.64 N
+ATOM 1717 CD2 HIS A 228 131.010 109.602 96.233 1.00 51.64 C
+ATOM 1718 CE1 HIS A 228 131.157 107.743 97.387 1.00 51.64 C
+ATOM 1719 NE2 HIS A 228 131.758 108.474 96.466 1.00 51.64 N
+ATOM 1720 N THR A 229 125.928 109.135 96.811 1.00 51.64 N
+ATOM 1721 CA THR A 229 125.076 107.949 96.788 1.00 51.64 C
+ATOM 1722 C THR A 229 124.267 107.865 95.497 1.00 51.64 C
+ATOM 1723 O THR A 229 124.104 106.777 94.927 1.00 51.64 O
+ATOM 1724 CB THR A 229 124.150 107.950 98.003 1.00 51.64 C
+ATOM 1725 OG1 THR A 229 123.509 109.226 98.114 1.00 51.64 O
+ATOM 1726 CG2 THR A 229 124.944 107.683 99.268 1.00 51.64 C
+ATOM 1727 N PHE A 230 123.751 108.999 95.019 1.00 51.64 N
+ATOM 1728 CA PHE A 230 122.975 108.987 93.784 1.00 51.64 C
+ATOM 1729 C PHE A 230 123.827 108.583 92.588 1.00 51.64 C
+ATOM 1730 O PHE A 230 123.317 107.963 91.645 1.00 51.64 O
+ATOM 1731 CB PHE A 230 122.341 110.357 93.550 1.00 51.64 C
+ATOM 1732 CG PHE A 230 121.356 110.378 92.422 1.00 51.64 C
+ATOM 1733 CD1 PHE A 230 120.192 109.637 92.493 1.00 51.64 C
+ATOM 1734 CD2 PHE A 230 121.596 111.133 91.289 1.00 51.64 C
+ATOM 1735 CE1 PHE A 230 119.286 109.649 91.458 1.00 51.64 C
+ATOM 1736 CE2 PHE A 230 120.692 111.149 90.251 1.00 51.64 C
+ATOM 1737 CZ PHE A 230 119.535 110.406 90.335 1.00 51.64 C
+ATOM 1738 N GLU A 231 125.119 108.913 92.613 1.00 51.64 N
+ATOM 1739 CA GLU A 231 125.997 108.514 91.518 1.00 51.64 C
+ATOM 1740 C GLU A 231 126.046 106.998 91.376 1.00 51.64 C
+ATOM 1741 O GLU A 231 125.997 106.471 90.259 1.00 51.64 O
+ATOM 1742 CB GLU A 231 127.401 109.079 91.738 1.00 51.64 C
+ATOM 1743 CG GLU A 231 128.125 109.544 90.473 1.00 51.64 C
+ATOM 1744 CD GLU A 231 127.513 110.776 89.812 1.00 51.64 C
+ATOM 1745 OE1 GLU A 231 128.219 111.414 89.005 1.00 51.64 O
+ATOM 1746 OE2 GLU A 231 126.348 111.126 90.098 1.00 51.64 O
+ATOM 1747 N GLU A 232 126.141 106.279 92.495 1.00 51.64 N
+ATOM 1748 CA GLU A 232 126.119 104.822 92.445 1.00 51.64 C
+ATOM 1749 C GLU A 232 124.719 104.279 92.193 1.00 51.64 C
+ATOM 1750 O GLU A 232 124.577 103.174 91.662 1.00 51.64 O
+ATOM 1751 CB GLU A 232 126.685 104.241 93.739 1.00 51.64 C
+ATOM 1752 CG GLU A 232 128.158 104.533 93.953 1.00 51.64 C
+ATOM 1753 CD GLU A 232 128.553 104.493 95.413 1.00 51.64 C
+ATOM 1754 OE1 GLU A 232 128.014 105.300 96.199 1.00 51.64 O
+ATOM 1755 OE2 GLU A 232 129.406 103.656 95.776 1.00 51.64 O
+ATOM 1756 N ILE A 233 123.683 105.028 92.577 1.00 51.64 N
+ATOM 1757 CA ILE A 233 122.315 104.620 92.260 1.00 51.64 C
+ATOM 1758 C ILE A 233 122.084 104.623 90.754 1.00 51.64 C
+ATOM 1759 O ILE A 233 121.365 103.767 90.224 1.00 51.64 O
+ATOM 1760 CB ILE A 233 121.308 105.536 92.986 1.00 51.64 C
+ATOM 1761 CG1 ILE A 233 121.162 105.123 94.449 1.00 51.64 C
+ATOM 1762 CG2 ILE A 233 119.951 105.523 92.295 1.00 51.64 C
+ATOM 1763 CD1 ILE A 233 120.118 104.062 94.682 1.00 51.64 C
+ATOM 1764 N LYS A 234 122.713 105.560 90.044 1.00 51.64 N
+ATOM 1765 CA LYS A 234 122.364 105.870 88.655 1.00 51.64 C
+ATOM 1766 C LYS A 234 122.256 104.675 87.708 1.00 51.64 C
+ATOM 1767 O LYS A 234 121.297 104.639 86.922 1.00 51.64 O
+ATOM 1768 CB LYS A 234 123.378 106.887 88.113 1.00 51.64 C
+ATOM 1769 CG LYS A 234 122.750 108.074 87.406 1.00 51.64 C
+ATOM 1770 CD LYS A 234 123.813 109.002 86.845 1.00 51.64 C
+ATOM 1771 CE LYS A 234 123.958 110.252 87.695 1.00 51.64 C
+ATOM 1772 NZ LYS A 234 124.087 111.478 86.862 1.00 51.64 N
+ATOM 1773 N PRO A 235 123.180 103.702 87.688 1.00 51.64 N
+ATOM 1774 CA PRO A 235 123.073 102.645 86.658 1.00 51.64 C
+ATOM 1775 C PRO A 235 121.842 101.760 86.792 1.00 51.64 C
+ATOM 1776 O PRO A 235 121.193 101.445 85.782 1.00 51.64 O
+ATOM 1777 CB PRO A 235 124.369 101.844 86.847 1.00 51.64 C
+ATOM 1778 CG PRO A 235 125.293 102.770 87.545 1.00 51.64 C
+ATOM 1779 CD PRO A 235 124.431 103.577 88.453 1.00 51.64 C
+ATOM 1780 N LEU A 236 121.507 101.335 88.013 1.00 51.64 N
+ATOM 1781 CA LEU A 236 120.317 100.513 88.208 1.00 51.64 C
+ATOM 1782 C LEU A 236 119.058 101.270 87.813 1.00 51.64 C
+ATOM 1783 O LEU A 236 118.159 100.709 87.172 1.00 51.64 O
+ATOM 1784 CB LEU A 236 120.235 100.052 89.663 1.00 51.64 C
+ATOM 1785 CG LEU A 236 118.916 99.440 90.135 1.00 51.64 C
+ATOM 1786 CD1 LEU A 236 118.688 98.083 89.495 1.00 51.64 C
+ATOM 1787 CD2 LEU A 236 118.894 99.329 91.648 1.00 51.64 C
+ATOM 1788 N TYR A 237 118.975 102.547 88.188 1.00 51.64 N
+ATOM 1789 CA TYR A 237 117.826 103.351 87.795 1.00 51.64 C
+ATOM 1790 C TYR A 237 117.768 103.522 86.286 1.00 51.64 C
+ATOM 1791 O TYR A 237 116.682 103.545 85.704 1.00 51.64 O
+ATOM 1792 CB TYR A 237 117.861 104.714 88.478 1.00 51.64 C
+ATOM 1793 CG TYR A 237 116.754 105.628 88.007 1.00 51.64 C
+ATOM 1794 CD1 TYR A 237 115.447 105.432 88.422 1.00 51.64 C
+ATOM 1795 CD2 TYR A 237 117.013 106.675 87.136 1.00 51.64 C
+ATOM 1796 CE1 TYR A 237 114.433 106.257 87.992 1.00 51.64 C
+ATOM 1797 CE2 TYR A 237 116.004 107.503 86.700 1.00 51.64 C
+ATOM 1798 CZ TYR A 237 114.716 107.289 87.131 1.00 51.64 C
+ATOM 1799 OH TYR A 237 113.707 108.113 86.700 1.00 51.64 O
+ATOM 1800 N GLU A 238 118.924 103.652 85.635 1.00 51.64 N
+ATOM 1801 CA GLU A 238 118.942 103.766 84.181 1.00 51.64 C
+ATOM 1802 C GLU A 238 118.387 102.508 83.526 1.00 51.64 C
+ATOM 1803 O GLU A 238 117.587 102.588 82.584 1.00 51.64 O
+ATOM 1804 CB GLU A 238 120.364 104.040 83.696 1.00 51.64 C
+ATOM 1805 CG GLU A 238 120.618 105.480 83.294 1.00 51.64 C
+ATOM 1806 CD GLU A 238 121.945 105.660 82.588 1.00 51.64 C
+ATOM 1807 OE1 GLU A 238 122.678 104.660 82.435 1.00 51.64 O
+ATOM 1808 OE2 GLU A 238 122.257 106.800 82.186 1.00 51.64 O
+ATOM 1809 N HIS A 239 118.793 101.336 84.017 1.00 51.64 N
+ATOM 1810 CA HIS A 239 118.286 100.090 83.443 1.00 51.64 C
+ATOM 1811 C HIS A 239 116.792 99.920 83.701 1.00 51.64 C
+ATOM 1812 O HIS A 239 116.046 99.492 82.809 1.00 51.64 O
+ATOM 1813 CB HIS A 239 119.073 98.901 83.987 1.00 51.64 C
+ATOM 1814 CG HIS A 239 120.350 98.642 83.251 1.00 51.64 C
+ATOM 1815 ND1 HIS A 239 120.392 97.977 82.046 1.00 51.64 N
+ATOM 1816 CD2 HIS A 239 121.631 98.967 83.546 1.00 51.64 C
+ATOM 1817 CE1 HIS A 239 121.643 97.899 81.631 1.00 51.64 C
+ATOM 1818 NE2 HIS A 239 122.415 98.492 82.523 1.00 51.64 N
+ATOM 1819 N LEU A 240 116.332 100.253 84.911 1.00 51.64 N
+ATOM 1820 CA LEU A 240 114.901 100.175 85.202 1.00 51.64 C
+ATOM 1821 C LEU A 240 114.109 101.150 84.339 1.00 51.64 C
+ATOM 1822 O LEU A 240 113.017 100.824 83.859 1.00 51.64 O
+ATOM 1823 CB LEU A 240 114.651 100.447 86.684 1.00 51.64 C
+ATOM 1824 CG LEU A 240 113.204 100.333 87.167 1.00 51.64 C
+ATOM 1825 CD1 LEU A 240 112.753 98.886 87.168 1.00 51.64 C
+ATOM 1826 CD2 LEU A 240 113.050 100.945 88.546 1.00 51.64 C
+ATOM 1827 N HIS A 241 114.644 102.355 84.140 1.00 51.64 N
+ATOM 1828 CA HIS A 241 114.008 103.344 83.282 1.00 51.64 C
+ATOM 1829 C HIS A 241 113.900 102.835 81.853 1.00 51.64 C
+ATOM 1830 O HIS A 241 112.856 102.990 81.209 1.00 51.64 O
+ATOM 1831 CB HIS A 241 114.812 104.645 83.349 1.00 51.64 C
+ATOM 1832 CG HIS A 241 114.314 105.734 82.450 1.00 51.64 C
+ATOM 1833 ND1 HIS A 241 114.559 105.753 81.094 1.00 51.64 N
+ATOM 1834 CD2 HIS A 241 113.620 106.863 82.722 1.00 51.64 C
+ATOM 1835 CE1 HIS A 241 114.017 106.835 80.566 1.00 51.64 C
+ATOM 1836 NE2 HIS A 241 113.443 107.527 81.533 1.00 51.64 N
+ATOM 1837 N ALA A 242 114.965 102.211 81.345 1.00 51.64 N
+ATOM 1838 CA ALA A 242 114.924 101.661 79.994 1.00 51.64 C
+ATOM 1839 C ALA A 242 113.888 100.551 79.878 1.00 51.64 C
+ATOM 1840 O ALA A 242 113.142 100.490 78.894 1.00 51.64 O
+ATOM 1841 CB ALA A 242 116.306 101.149 79.591 1.00 51.64 C
+ATOM 1842 N TYR A 243 113.825 99.665 80.875 1.00 51.64 N
+ATOM 1843 CA TYR A 243 112.845 98.582 80.843 1.00 51.64 C
+ATOM 1844 C TYR A 243 111.418 99.119 80.878 1.00 51.64 C
+ATOM 1845 O TYR A 243 110.551 98.661 80.119 1.00 51.64 O
+ATOM 1846 CB TYR A 243 113.091 97.632 82.014 1.00 51.64 C
+ATOM 1847 CG TYR A 243 112.167 96.439 82.059 1.00 51.64 C
+ATOM 1848 CD1 TYR A 243 112.161 95.502 81.037 1.00 51.64 C
+ATOM 1849 CD2 TYR A 243 111.309 96.244 83.130 1.00 51.64 C
+ATOM 1850 CE1 TYR A 243 111.320 94.409 81.078 1.00 51.64 C
+ATOM 1851 CE2 TYR A 243 110.465 95.156 83.178 1.00 51.64 C
+ATOM 1852 CZ TYR A 243 110.475 94.242 82.150 1.00 51.64 C
+ATOM 1853 OH TYR A 243 109.637 93.155 82.194 1.00 51.64 O
+ATOM 1854 N VAL A 244 111.157 100.094 81.751 1.00 51.64 N
+ATOM 1855 CA VAL A 244 109.820 100.671 81.852 1.00 51.64 C
+ATOM 1856 C VAL A 244 109.449 101.381 80.558 1.00 51.64 C
+ATOM 1857 O VAL A 244 108.308 101.291 80.093 1.00 51.64 O
+ATOM 1858 CB VAL A 244 109.735 101.614 83.067 1.00 51.64 C
+ATOM 1859 CG1 VAL A 244 108.488 102.471 82.992 1.00 51.64 C
+ATOM 1860 CG2 VAL A 244 109.749 100.816 84.355 1.00 51.64 C
+ATOM 1861 N ARG A 245 110.400 102.098 79.956 1.00 51.64 N
+ATOM 1862 CA ARG A 245 110.123 102.768 78.690 1.00 51.64 C
+ATOM 1863 C ARG A 245 109.826 101.760 77.589 1.00 51.64 C
+ATOM 1864 O ARG A 245 108.930 101.978 76.764 1.00 51.64 O
+ATOM 1865 CB ARG A 245 111.301 103.659 78.300 1.00 51.64 C
+ATOM 1866 CG ARG A 245 111.125 104.378 76.975 1.00 51.64 C
+ATOM 1867 CD ARG A 245 112.299 105.291 76.686 1.00 51.64 C
+ATOM 1868 NE ARG A 245 113.557 104.558 76.630 1.00 51.64 N
+ATOM 1869 CZ ARG A 245 114.750 105.103 76.817 1.00 51.64 C
+ATOM 1870 NH1 ARG A 245 114.886 106.391 77.085 1.00 51.64 N
+ATOM 1871 NH2 ARG A 245 115.833 104.338 76.736 1.00 51.64 N
+ATOM 1872 N ALA A 246 110.571 100.653 77.555 1.00 51.64 N
+ATOM 1873 CA ALA A 246 110.325 99.626 76.548 1.00 51.64 C
+ATOM 1874 C ALA A 246 108.944 99.009 76.715 1.00 51.64 C
+ATOM 1875 O ALA A 246 108.248 98.754 75.726 1.00 51.64 O
+ATOM 1876 CB ALA A 246 111.407 98.550 76.620 1.00 51.64 C
+ATOM 1877 N LYS A 247 108.529 98.759 77.957 1.00 51.64 N
+ATOM 1878 CA LYS A 247 107.216 98.169 78.190 1.00 51.64 C
+ATOM 1879 C LYS A 247 106.083 99.186 78.136 1.00 51.64 C
+ATOM 1880 O LYS A 247 104.916 98.784 78.106 1.00 51.64 O
+ATOM 1881 CB LYS A 247 107.190 97.445 79.536 1.00 51.64 C
+ATOM 1882 CG LYS A 247 108.200 96.318 79.642 1.00 51.64 C
+ATOM 1883 CD LYS A 247 107.574 95.066 80.222 1.00 51.64 C
+ATOM 1884 CE LYS A 247 106.759 94.332 79.174 1.00 51.64 C
+ATOM 1885 NZ LYS A 247 107.552 93.265 78.510 1.00 51.64 N
+ATOM 1886 N LEU A 248 106.391 100.482 78.123 1.00 51.64 N
+ATOM 1887 CA LEU A 248 105.370 101.515 78.018 1.00 51.64 C
+ATOM 1888 C LEU A 248 105.072 101.904 76.580 1.00 51.64 C
+ATOM 1889 O LEU A 248 104.014 102.484 76.318 1.00 51.64 O
+ATOM 1890 CB LEU A 248 105.795 102.763 78.799 1.00 51.64 C
+ATOM 1891 CG LEU A 248 105.319 102.880 80.248 1.00 51.64 C
+ATOM 1892 CD1 LEU A 248 105.400 104.315 80.730 1.00 51.64 C
+ATOM 1893 CD2 LEU A 248 103.905 102.348 80.394 1.00 51.64 C
+ATOM 1894 N MET A 249 105.977 101.602 75.648 1.00 51.64 N
+ATOM 1895 CA MET A 249 105.704 101.852 74.240 1.00 51.64 C
+ATOM 1896 C MET A 249 104.619 100.935 73.694 1.00 51.64 C
+ATOM 1897 O MET A 249 104.007 101.260 72.671 1.00 51.64 O
+ATOM 1898 CB MET A 249 106.981 101.690 73.417 1.00 51.64 C
+ATOM 1899 CG MET A 249 107.884 102.908 73.427 1.00 51.64 C
+ATOM 1900 SD MET A 249 109.179 102.809 72.182 1.00 51.64 S
+ATOM 1901 CE MET A 249 110.444 101.925 73.088 1.00 51.64 C
+ATOM 1902 N ASN A 250 104.372 99.797 74.344 1.00 51.64 N
+ATOM 1903 CA ASN A 250 103.298 98.913 73.904 1.00 51.64 C
+ATOM 1904 C ASN A 250 101.931 99.503 74.226 1.00 51.64 C
+ATOM 1905 O ASN A 250 100.998 99.396 73.423 1.00 51.64 O
+ATOM 1906 CB ASN A 250 103.458 97.537 74.547 1.00 51.64 C
+ATOM 1907 CG ASN A 250 104.729 96.837 74.112 1.00 51.64 C
+ATOM 1908 OD1 ASN A 250 105.476 97.346 73.279 1.00 51.64 O
+ATOM 1909 ND2 ASN A 250 104.981 95.664 74.677 1.00 51.64 N
+ATOM 1910 N ALA A 251 101.792 100.127 75.398 1.00 51.64 N
+ATOM 1911 CA ALA A 251 100.528 100.753 75.766 1.00 51.64 C
+ATOM 1912 C ALA A 251 100.300 102.069 75.033 1.00 51.64 C
+ATOM 1913 O ALA A 251 99.151 102.430 74.762 1.00 51.64 O
+ATOM 1914 CB ALA A 251 100.474 100.981 77.276 1.00 51.64 C
+ATOM 1915 N TYR A 252 101.369 102.791 74.708 1.00 51.64 N
+ATOM 1916 CA TYR A 252 101.291 104.076 74.014 1.00 51.64 C
+ATOM 1917 C TYR A 252 102.198 104.009 72.794 1.00 51.64 C
+ATOM 1918 O TYR A 252 103.333 104.502 72.821 1.00 51.64 O
+ATOM 1919 CB TYR A 252 101.689 105.228 74.937 1.00 51.64 C
+ATOM 1920 CG TYR A 252 100.928 105.265 76.242 1.00 51.64 C
+ATOM 1921 CD1 TYR A 252 99.722 105.942 76.345 1.00 51.64 C
+ATOM 1922 CD2 TYR A 252 101.413 104.624 77.370 1.00 51.64 C
+ATOM 1923 CE1 TYR A 252 99.023 105.979 77.533 1.00 51.64 C
+ATOM 1924 CE2 TYR A 252 100.721 104.656 78.561 1.00 51.64 C
+ATOM 1925 CZ TYR A 252 99.528 105.335 78.637 1.00 51.64 C
+ATOM 1926 OH TYR A 252 98.836 105.368 79.823 1.00 51.64 O
+ATOM 1927 N PRO A 253 101.729 103.392 71.705 1.00 51.64 N
+ATOM 1928 CA PRO A 253 102.614 103.183 70.543 1.00 51.64 C
+ATOM 1929 C PRO A 253 103.180 104.461 69.946 1.00 51.64 C
+ATOM 1930 O PRO A 253 104.335 104.466 69.502 1.00 51.64 O
+ATOM 1931 CB PRO A 253 101.717 102.450 69.535 1.00 51.64 C
+ATOM 1932 CG PRO A 253 100.538 101.973 70.286 1.00 51.64 C
+ATOM 1933 CD PRO A 253 100.433 102.707 71.578 1.00 51.64 C
+ATOM 1934 N SER A 254 102.410 105.543 69.918 1.00 51.64 N
+ATOM 1935 CA SER A 254 102.796 106.756 69.207 1.00 51.64 C
+ATOM 1936 C SER A 254 102.894 107.950 70.146 1.00 51.64 C
+ATOM 1937 O SER A 254 102.490 109.063 69.806 1.00 51.64 O
+ATOM 1938 CB SER A 254 101.814 107.051 68.078 1.00 51.64 C
+ATOM 1939 OG SER A 254 100.485 107.100 68.565 1.00 51.64 O
+ATOM 1940 N TYR A 255 103.436 107.737 71.342 1.00 51.64 N
+ATOM 1941 CA TYR A 255 103.589 108.827 72.293 1.00 51.64 C
+ATOM 1942 C TYR A 255 104.919 108.824 73.030 1.00 51.64 C
+ATOM 1943 O TYR A 255 105.164 109.746 73.814 1.00 51.64 O
+ATOM 1944 CB TYR A 255 102.445 108.800 73.319 1.00 51.64 C
+ATOM 1945 CG TYR A 255 101.107 109.235 72.766 1.00 51.64 C
+ATOM 1946 CD1 TYR A 255 100.931 110.508 72.245 1.00 51.64 C
+ATOM 1947 CD2 TYR A 255 100.020 108.375 72.770 1.00 51.64 C
+ATOM 1948 CE1 TYR A 255 99.711 110.910 71.740 1.00 51.64 C
+ATOM 1949 CE2 TYR A 255 98.797 108.768 72.268 1.00 51.64 C
+ATOM 1950 CZ TYR A 255 98.648 110.036 71.755 1.00 51.64 C
+ATOM 1951 OH TYR A 255 97.431 110.433 71.253 1.00 51.64 O
+ATOM 1952 N ILE A 256 105.782 107.835 72.812 1.00 51.64 N
+ATOM 1953 CA ILE A 256 107.047 107.716 73.527 1.00 51.64 C
+ATOM 1954 C ILE A 256 108.150 107.420 72.521 1.00 51.64 C
+ATOM 1955 O ILE A 256 107.990 106.553 71.656 1.00 51.64 O
+ATOM 1956 CB ILE A 256 106.988 106.619 74.608 1.00 51.64 C
+ATOM 1957 CG1 ILE A 256 106.027 107.025 75.724 1.00 51.64 C
+ATOM 1958 CG2 ILE A 256 108.369 106.346 75.175 1.00 51.64 C
+ATOM 1959 CD1 ILE A 256 105.769 105.933 76.732 1.00 51.64 C
+ATOM 1960 N SER A 257 109.262 108.146 72.632 1.00 51.64 N
+ATOM 1961 CA SER A 257 110.471 107.989 71.831 1.00 51.64 C
+ATOM 1962 C SER A 257 111.375 106.919 72.437 1.00 51.64 C
+ATOM 1963 O SER A 257 111.542 106.867 73.658 1.00 51.64 O
+ATOM 1964 CB SER A 257 111.234 109.306 71.740 1.00 51.64 C
+ATOM 1965 OG SER A 257 112.449 109.141 71.029 1.00 51.64 O
+ATOM 1966 N PRO A 258 111.959 106.056 71.603 1.00 51.64 N
+ATOM 1967 CA PRO A 258 112.799 104.972 72.136 1.00 51.64 C
+ATOM 1968 C PRO A 258 114.033 105.450 72.876 1.00 51.64 C
+ATOM 1969 O PRO A 258 114.562 104.703 73.707 1.00 51.64 O
+ATOM 1970 CB PRO A 258 113.179 104.173 70.881 1.00 51.64 C
+ATOM 1971 CG PRO A 258 112.160 104.549 69.859 1.00 51.64 C
+ATOM 1972 CD PRO A 258 111.808 105.971 70.143 1.00 51.64 C
+ATOM 1973 N ILE A 259 114.517 106.661 72.603 1.00 51.64 N
+ATOM 1974 CA ILE A 259 115.726 107.184 73.223 1.00 51.64 C
+ATOM 1975 C ILE A 259 115.449 108.417 74.073 1.00 51.64 C
+ATOM 1976 O ILE A 259 116.380 109.014 74.612 1.00 51.64 O
+ATOM 1977 CB ILE A 259 116.806 107.487 72.167 1.00 51.64 C
+ATOM 1978 CG1 ILE A 259 116.454 108.763 71.400 1.00 51.64 C
+ATOM 1979 CG2 ILE A 259 116.968 106.312 71.217 1.00 51.64 C
+ATOM 1980 CD1 ILE A 259 117.297 108.990 70.167 1.00 51.64 C
+ATOM 1981 N GLY A 260 114.187 108.806 74.212 1.00 51.64 N
+ATOM 1982 CA GLY A 260 113.815 110.019 74.901 1.00 51.64 C
+ATOM 1983 C GLY A 260 113.471 109.793 76.357 1.00 51.64 C
+ATOM 1984 O GLY A 260 113.793 108.759 76.952 1.00 51.64 O
+ATOM 1985 N CYS A 261 112.805 110.783 76.939 1.00 51.64 N
+ATOM 1986 CA CYS A 261 112.408 110.766 78.337 1.00 51.64 C
+ATOM 1987 C CYS A 261 110.930 110.422 78.474 1.00 51.64 C
+ATOM 1988 O CYS A 261 110.134 110.596 77.548 1.00 51.64 O
+ATOM 1989 CB CYS A 261 112.691 112.117 78.999 1.00 51.64 C
+ATOM 1990 SG CYS A 261 114.426 112.603 79.021 1.00 51.64 S
+ATOM 1991 N LEU A 262 110.575 109.926 79.649 1.00 51.64 N
+ATOM 1992 CA LEU A 262 109.197 109.541 79.919 1.00 51.64 C
+ATOM 1993 C LEU A 262 108.341 110.780 80.158 1.00 51.64 C
+ATOM 1994 O LEU A 262 108.748 111.670 80.911 1.00 51.64 O
+ATOM 1995 CB LEU A 262 109.143 108.621 81.136 1.00 51.64 C
+ATOM 1996 CG LEU A 262 109.196 107.112 80.901 1.00 51.64 C
+ATOM 1997 CD1 LEU A 262 110.476 106.713 80.193 1.00 51.64 C
+ATOM 1998 CD2 LEU A 262 109.074 106.378 82.221 1.00 51.64 C
+ATOM 1999 N PRO A 263 107.168 110.885 79.534 1.00 51.64 N
+ATOM 2000 CA PRO A 263 106.256 111.986 79.864 1.00 51.64 C
+ATOM 2001 C PRO A 263 105.772 111.887 81.303 1.00 51.64 C
+ATOM 2002 O PRO A 263 105.669 110.800 81.876 1.00 51.64 O
+ATOM 2003 CB PRO A 263 105.106 111.805 78.870 1.00 51.64 C
+ATOM 2004 CG PRO A 263 105.696 111.018 77.753 1.00 51.64 C
+ATOM 2005 CD PRO A 263 106.686 110.099 78.388 1.00 51.64 C
+ATOM 2006 N ALA A 264 105.472 113.046 81.889 1.00 51.64 N
+ATOM 2007 CA ALA A 264 105.182 113.131 83.315 1.00 51.64 C
+ATOM 2008 C ALA A 264 103.777 112.680 83.685 1.00 51.64 C
+ATOM 2009 O ALA A 264 103.516 112.447 84.870 1.00 51.64 O
+ATOM 2010 CB ALA A 264 105.396 114.563 83.808 1.00 51.64 C
+ATOM 2011 N HIS A 265 102.869 112.548 82.720 1.00 51.64 N
+ATOM 2012 CA HIS A 265 101.483 112.210 83.007 1.00 51.64 C
+ATOM 2013 C HIS A 265 101.160 110.748 82.720 1.00 51.64 C
+ATOM 2014 O HIS A 265 99.982 110.383 82.651 1.00 51.64 O
+ATOM 2015 CB HIS A 265 100.546 113.130 82.225 1.00 51.64 C
+ATOM 2016 CG HIS A 265 100.619 112.951 80.744 1.00 51.64 C
+ATOM 2017 ND1 HIS A 265 101.719 113.323 80.003 1.00 51.64 N
+ATOM 2018 CD2 HIS A 265 99.727 112.443 79.863 1.00 51.64 C
+ATOM 2019 CE1 HIS A 265 101.502 113.050 78.729 1.00 51.64 C
+ATOM 2020 NE2 HIS A 265 100.300 112.516 78.618 1.00 51.64 N
+ATOM 2021 N LEU A 266 102.179 109.904 82.551 1.00 51.64 N
+ATOM 2022 CA LEU A 266 101.977 108.475 82.342 1.00 51.64 C
+ATOM 2023 C LEU A 266 102.788 107.648 83.331 1.00 51.64 C
+ATOM 2024 O LEU A 266 103.165 106.512 83.033 1.00 51.64 O
+ATOM 2025 CB LEU A 266 102.324 108.071 80.910 1.00 51.64 C
+ATOM 2026 CG LEU A 266 101.999 109.050 79.787 1.00 51.64 C
+ATOM 2027 CD1 LEU A 266 102.854 108.749 78.573 1.00 51.64 C
+ATOM 2028 CD2 LEU A 266 100.525 108.986 79.437 1.00 51.64 C
+ATOM 2029 N LEU A 267 103.063 108.195 84.511 1.00 51.64 N
+ATOM 2030 CA LEU A 267 103.867 107.511 85.513 1.00 51.64 C
+ATOM 2031 C LEU A 267 103.024 106.780 86.550 1.00 51.64 C
+ATOM 2032 O LEU A 267 103.577 106.227 87.505 1.00 51.64 O
+ATOM 2033 CB LEU A 267 104.803 108.501 86.206 1.00 51.64 C
+ATOM 2034 CG LEU A 267 106.013 108.952 85.387 1.00 51.64 C
+ATOM 2035 CD1 LEU A 267 106.897 109.881 86.200 1.00 51.64 C
+ATOM 2036 CD2 LEU A 267 106.802 107.753 84.894 1.00 51.64 C
+ATOM 2037 N GLY A 268 101.703 106.765 86.387 1.00 51.64 N
+ATOM 2038 CA GLY A 268 100.827 106.093 87.320 1.00 51.64 C
+ATOM 2039 C GLY A 268 100.527 106.868 88.581 1.00 51.64 C
+ATOM 2040 O GLY A 268 99.745 106.390 89.412 1.00 51.64 O
+ATOM 2041 N ASP A 269 101.116 108.047 88.748 1.00 51.64 N
+ATOM 2042 CA ASP A 269 100.884 108.889 89.908 1.00 51.64 C
+ATOM 2043 C ASP A 269 100.702 110.320 89.429 1.00 51.64 C
+ATOM 2044 O ASP A 269 101.057 110.666 88.299 1.00 51.64 O
+ATOM 2045 CB ASP A 269 102.037 108.800 90.916 1.00 51.64 C
+ATOM 2046 CG ASP A 269 101.609 109.155 92.322 1.00 51.64 C
+ATOM 2047 OD1 ASP A 269 100.707 110.004 92.475 1.00 51.64 O
+ATOM 2048 OD2 ASP A 269 102.175 108.585 93.277 1.00 51.64 O
+ATOM 2049 N MET A 270 100.133 111.151 90.300 1.00 51.64 N
+ATOM 2050 CA MET A 270 99.828 112.520 89.904 1.00 51.64 C
+ATOM 2051 C MET A 270 101.099 113.327 89.670 1.00 51.64 C
+ATOM 2052 O MET A 270 101.165 114.134 88.736 1.00 51.64 O
+ATOM 2053 CB MET A 270 98.949 113.185 90.958 1.00 51.64 C
+ATOM 2054 CG MET A 270 98.600 114.607 90.619 1.00 51.64 C
+ATOM 2055 SD MET A 270 97.712 114.595 89.060 1.00 51.64 S
+ATOM 2056 CE MET A 270 96.855 116.146 89.149 1.00 51.64 C
+ATOM 2057 N TRP A 271 102.118 113.122 90.502 1.00 51.64 N
+ATOM 2058 CA TRP A 271 103.379 113.835 90.380 1.00 51.64 C
+ATOM 2059 C TRP A 271 104.549 112.929 90.023 1.00 51.64 C
+ATOM 2060 O TRP A 271 105.683 113.414 89.943 1.00 51.64 O
+ATOM 2061 CB TRP A 271 103.698 114.579 91.684 1.00 51.64 C
+ATOM 2062 CG TRP A 271 102.514 115.254 92.294 1.00 51.64 C
+ATOM 2063 CD1 TRP A 271 102.071 116.516 92.040 1.00 51.64 C
+ATOM 2064 CD2 TRP A 271 101.617 114.702 93.264 1.00 51.64 C
+ATOM 2065 NE1 TRP A 271 100.955 116.786 92.790 1.00 51.64 N
+ATOM 2066 CE2 TRP A 271 100.655 115.687 93.550 1.00 51.64 C
+ATOM 2067 CE3 TRP A 271 101.534 113.469 93.917 1.00 51.64 C
+ATOM 2068 CZ2 TRP A 271 99.624 115.480 94.460 1.00 51.64 C
+ATOM 2069 CZ3 TRP A 271 100.510 113.266 94.820 1.00 51.64 C
+ATOM 2070 CH2 TRP A 271 99.569 114.265 95.083 1.00 51.64 C
+ATOM 2071 N GLY A 272 104.312 111.639 89.804 1.00 51.64 N
+ATOM 2072 CA GLY A 272 105.397 110.720 89.532 1.00 51.64 C
+ATOM 2073 C GLY A 272 106.216 110.329 90.738 1.00 51.64 C
+ATOM 2074 O GLY A 272 107.359 109.892 90.578 1.00 51.64 O
+ATOM 2075 N ARG A 273 105.669 110.479 91.945 1.00 51.64 N
+ATOM 2076 CA ARG A 273 106.413 110.120 93.148 1.00 51.64 C
+ATOM 2077 C ARG A 273 106.694 108.624 93.204 1.00 51.64 C
+ATOM 2078 O ARG A 273 107.797 108.208 93.574 1.00 51.64 O
+ATOM 2079 CB ARG A 273 105.646 110.570 94.390 1.00 51.64 C
+ATOM 2080 CG ARG A 273 106.453 110.514 95.670 1.00 51.64 C
+ATOM 2081 CD ARG A 273 105.673 111.086 96.837 1.00 51.64 C
+ATOM 2082 NE ARG A 273 106.250 110.698 98.118 1.00 51.64 N
+ATOM 2083 CZ ARG A 273 105.631 110.815 99.285 1.00 51.64 C
+ATOM 2084 NH1 ARG A 273 104.406 111.305 99.371 1.00 51.64 N
+ATOM 2085 NH2 ARG A 273 106.258 110.432 100.393 1.00 51.64 N
+ATOM 2086 N PHE A 274 105.713 107.801 92.844 1.00 51.64 N
+ATOM 2087 CA PHE A 274 105.861 106.355 92.845 1.00 51.64 C
+ATOM 2088 C PHE A 274 105.407 105.796 91.507 1.00 51.64 C
+ATOM 2089 O PHE A 274 104.494 106.329 90.871 1.00 51.64 O
+ATOM 2090 CB PHE A 274 105.051 105.700 93.971 1.00 51.64 C
+ATOM 2091 CG PHE A 274 105.399 106.196 95.343 1.00 51.64 C
+ATOM 2092 CD1 PHE A 274 106.592 105.837 95.942 1.00 51.64 C
+ATOM 2093 CD2 PHE A 274 104.525 107.008 96.040 1.00 51.64 C
+ATOM 2094 CE1 PHE A 274 106.909 106.287 97.205 1.00 51.64 C
+ATOM 2095 CE2 PHE A 274 104.837 107.460 97.303 1.00 51.64 C
+ATOM 2096 CZ PHE A 274 106.031 107.100 97.886 1.00 51.64 C
+ATOM 2097 N TRP A 275 106.054 104.711 91.084 1.00 51.64 N
+ATOM 2098 CA TRP A 275 105.683 103.996 89.869 1.00 51.64 C
+ATOM 2099 C TRP A 275 104.913 102.717 90.175 1.00 51.64 C
+ATOM 2100 O TRP A 275 104.944 101.768 89.385 1.00 51.64 O
+ATOM 2101 CB TRP A 275 106.926 103.681 89.037 1.00 51.64 C
+ATOM 2102 CG TRP A 275 107.607 104.887 88.460 1.00 51.64 C
+ATOM 2103 CD1 TRP A 275 107.289 106.193 88.681 1.00 51.64 C
+ATOM 2104 CD2 TRP A 275 108.725 104.893 87.564 1.00 51.64 C
+ATOM 2105 NE1 TRP A 275 108.138 107.013 87.979 1.00 51.64 N
+ATOM 2106 CE2 TRP A 275 109.028 106.238 87.285 1.00 51.64 C
+ATOM 2107 CE3 TRP A 275 109.497 103.891 86.970 1.00 51.64 C
+ATOM 2108 CZ2 TRP A 275 110.070 106.608 86.440 1.00 51.64 C
+ATOM 2109 CZ3 TRP A 275 110.529 104.260 86.132 1.00 51.64 C
+ATOM 2110 CH2 TRP A 275 110.806 105.606 85.874 1.00 51.64 C
+ATOM 2111 N THR A 276 104.221 102.676 91.317 1.00 51.64 N
+ATOM 2112 CA THR A 276 103.567 101.448 91.758 1.00 51.64 C
+ATOM 2113 C THR A 276 102.453 101.029 90.809 1.00 51.64 C
+ATOM 2114 O THR A 276 102.276 99.836 90.541 1.00 51.64 O
+ATOM 2115 CB THR A 276 103.018 101.622 93.172 1.00 51.64 C
+ATOM 2116 OG1 THR A 276 103.982 102.306 93.981 1.00 51.64 O
+ATOM 2117 CG2 THR A 276 102.715 100.270 93.794 1.00 51.64 C
+ATOM 2118 N ASN A 277 101.692 101.989 90.291 1.00 51.64 N
+ATOM 2119 CA ASN A 277 100.539 101.690 89.453 1.00 51.64 C
+ATOM 2120 C ASN A 277 100.917 101.241 88.045 1.00 51.64 C
+ATOM 2121 O ASN A 277 100.028 101.102 87.200 1.00 51.64 O
+ATOM 2122 CB ASN A 277 99.618 102.908 89.380 1.00 51.64 C
+ATOM 2123 CG ASN A 277 99.142 103.358 90.746 1.00 51.64 C
+ATOM 2124 OD1 ASN A 277 98.600 102.570 91.517 1.00 51.64 O
+ATOM 2125 ND2 ASN A 277 99.344 104.633 91.052 1.00 51.64 N
+ATOM 2126 N LEU A 278 102.200 101.015 87.773 1.00 51.64 N
+ATOM 2127 CA LEU A 278 102.655 100.549 86.471 1.00 51.64 C
+ATOM 2128 C LEU A 278 102.892 99.045 86.426 1.00 51.64 C
+ATOM 2129 O LEU A 278 103.338 98.533 85.392 1.00 51.64 O
+ATOM 2130 CB LEU A 278 103.936 101.285 86.068 1.00 51.64 C
+ATOM 2131 CG LEU A 278 103.785 102.760 85.692 1.00 51.64 C
+ATOM 2132 CD1 LEU A 278 105.144 103.397 85.473 1.00 51.64 C
+ATOM 2133 CD2 LEU A 278 102.917 102.909 84.457 1.00 51.64 C
+ATOM 2134 N TYR A 279 102.609 98.326 87.515 1.00 51.64 N
+ATOM 2135 CA TYR A 279 102.853 96.889 87.530 1.00 51.64 C
+ATOM 2136 C TYR A 279 101.899 96.142 86.609 1.00 51.64 C
+ATOM 2137 O TYR A 279 102.233 95.054 86.126 1.00 51.64 O
+ATOM 2138 CB TYR A 279 102.747 96.347 88.952 1.00 51.64 C
+ATOM 2139 CG TYR A 279 103.062 94.873 89.057 1.00 51.64 C
+ATOM 2140 CD1 TYR A 279 104.370 94.418 88.979 1.00 51.64 C
+ATOM 2141 CD2 TYR A 279 102.055 93.938 89.236 1.00 51.64 C
+ATOM 2142 CE1 TYR A 279 104.664 93.075 89.073 1.00 51.64 C
+ATOM 2143 CE2 TYR A 279 102.341 92.593 89.331 1.00 51.64 C
+ATOM 2144 CZ TYR A 279 103.647 92.168 89.251 1.00 51.64 C
+ATOM 2145 OH TYR A 279 103.936 90.827 89.345 1.00 51.64 O
+ATOM 2146 N SER A 280 100.715 96.701 86.353 1.00 51.64 N
+ATOM 2147 CA SER A 280 99.781 96.050 85.443 1.00 51.64 C
+ATOM 2148 C SER A 280 100.313 96.023 84.016 1.00 51.64 C
+ATOM 2149 O SER A 280 99.931 95.148 83.231 1.00 51.64 O
+ATOM 2150 CB SER A 280 98.425 96.752 85.490 1.00 51.64 C
+ATOM 2151 OG SER A 280 98.516 98.072 84.983 1.00 51.64 O
+ATOM 2152 N LEU A 281 101.192 96.962 83.664 1.00 51.64 N
+ATOM 2153 CA LEU A 281 101.756 97.026 82.323 1.00 51.64 C
+ATOM 2154 C LEU A 281 103.185 96.510 82.237 1.00 51.64 C
+ATOM 2155 O LEU A 281 103.601 96.075 81.159 1.00 51.64 O
+ATOM 2156 CB LEU A 281 101.721 98.465 81.795 1.00 51.64 C
+ATOM 2157 CG LEU A 281 100.362 99.162 81.762 1.00 51.64 C
+ATOM 2158 CD1 LEU A 281 100.539 100.659 81.600 1.00 51.64 C
+ATOM 2159 CD2 LEU A 281 99.498 98.600 80.647 1.00 51.64 C
+ATOM 2160 N THR A 282 103.943 96.541 83.331 1.00 51.64 N
+ATOM 2161 CA THR A 282 105.351 96.166 83.308 1.00 51.64 C
+ATOM 2162 C THR A 282 105.618 94.853 84.041 1.00 51.64 C
+ATOM 2163 O THR A 282 106.715 94.643 84.564 1.00 51.64 O
+ATOM 2164 CB THR A 282 106.208 97.283 83.901 1.00 51.64 C
+ATOM 2165 OG1 THR A 282 105.701 97.644 85.191 1.00 51.64 O
+ATOM 2166 CG2 THR A 282 106.186 98.502 82.996 1.00 51.64 C
+ATOM 2167 N VAL A 283 104.634 93.966 84.089 1.00 51.64 N
+ATOM 2168 CA VAL A 283 104.819 92.689 84.789 1.00 51.64 C
+ATOM 2169 C VAL A 283 105.740 91.791 83.967 1.00 51.64 C
+ATOM 2170 O VAL A 283 105.556 91.673 82.743 1.00 51.64 O
+ATOM 2171 CB VAL A 283 103.464 92.020 85.045 1.00 51.64 C
+ATOM 2172 CG1 VAL A 283 102.665 91.892 83.755 1.00 51.64 C
+ATOM 2173 CG2 VAL A 283 103.654 90.660 85.695 1.00 51.64 C
+ATOM 2174 N PRO A 284 106.756 91.166 84.576 1.00 51.64 N
+ATOM 2175 CA PRO A 284 107.640 90.276 83.810 1.00 51.64 C
+ATOM 2176 C PRO A 284 106.936 89.028 83.300 1.00 51.64 C
+ATOM 2177 O PRO A 284 106.999 88.719 82.107 1.00 51.64 O
+ATOM 2178 CB PRO A 284 108.740 89.921 84.820 1.00 51.64 C
+ATOM 2179 CG PRO A 284 108.671 90.981 85.862 1.00 51.64 C
+ATOM 2180 CD PRO A 284 107.233 91.366 85.953 1.00 51.64 C
+ATOM 2181 N PHE A 285 106.262 88.305 84.192 1.00 51.64 N
+ATOM 2182 CA PHE A 285 105.535 87.084 83.842 1.00 51.64 C
+ATOM 2183 C PHE A 285 104.105 87.225 84.354 1.00 51.64 C
+ATOM 2184 O PHE A 285 103.835 86.982 85.533 1.00 51.64 O
+ATOM 2185 CB PHE A 285 106.209 85.848 84.427 1.00 51.64 C
+ATOM 2186 CG PHE A 285 107.688 85.788 84.185 1.00 51.64 C
+ATOM 2187 CD1 PHE A 285 108.187 85.490 82.931 1.00 51.64 C
+ATOM 2188 CD2 PHE A 285 108.579 86.019 85.215 1.00 51.64 C
+ATOM 2189 CE1 PHE A 285 109.547 85.429 82.710 1.00 51.64 C
+ATOM 2190 CE2 PHE A 285 109.939 85.959 85.000 1.00 51.64 C
+ATOM 2191 CZ PHE A 285 110.423 85.665 83.747 1.00 51.64 C
+ATOM 2192 N GLY A 286 103.191 87.617 83.464 1.00 54.21 N
+ATOM 2193 CA GLY A 286 101.812 87.821 83.870 1.00 54.21 C
+ATOM 2194 C GLY A 286 101.104 86.550 84.293 1.00 54.21 C
+ATOM 2195 O GLY A 286 100.264 86.576 85.197 1.00 54.21 O
+ATOM 2196 N GLN A 287 101.425 85.426 83.651 1.00 56.00 N
+ATOM 2197 CA GLN A 287 100.719 84.176 83.907 1.00 56.00 C
+ATOM 2198 C GLN A 287 100.989 83.601 85.290 1.00 56.00 C
+ATOM 2199 O GLN A 287 100.262 82.696 85.712 1.00 56.00 O
+ATOM 2200 CB GLN A 287 101.089 83.142 82.842 1.00 56.00 C
+ATOM 2201 CG GLN A 287 101.188 83.692 81.424 1.00 56.00 C
+ATOM 2202 CD GLN A 287 99.836 84.038 80.820 1.00 56.00 C
+ATOM 2203 OE1 GLN A 287 99.324 83.313 79.967 1.00 56.00 O
+ATOM 2204 NE2 GLN A 287 99.263 85.160 81.242 1.00 56.00 N
+ATOM 2205 N LYS A 288 102.000 84.090 86.001 1.00 55.02 N
+ATOM 2206 CA LYS A 288 102.323 83.568 87.324 1.00 55.02 C
+ATOM 2207 C LYS A 288 101.863 84.551 88.389 1.00 55.02 C
+ATOM 2208 O LYS A 288 102.410 85.662 88.477 1.00 55.02 O
+ATOM 2209 CB LYS A 288 103.823 83.306 87.450 1.00 55.02 C
+ATOM 2210 CG LYS A 288 104.292 82.075 86.697 1.00 55.02 C
+ATOM 2211 CD LYS A 288 105.206 81.219 87.551 1.00 55.02 C
+ATOM 2212 CE LYS A 288 105.585 79.934 86.836 1.00 55.02 C
+ATOM 2213 NZ LYS A 288 104.796 79.739 85.589 1.00 55.02 N
+ATOM 2214 N PRO A 289 100.877 84.201 89.211 1.00 55.47 N
+ATOM 2215 CA PRO A 289 100.356 85.160 90.188 1.00 55.47 C
+ATOM 2216 C PRO A 289 101.304 85.342 91.363 1.00 55.47 C
+ATOM 2217 O PRO A 289 102.160 84.504 91.651 1.00 55.47 O
+ATOM 2218 CB PRO A 289 99.028 84.540 90.639 1.00 55.47 C
+ATOM 2219 CG PRO A 289 99.007 83.138 90.099 1.00 55.47 C
+ATOM 2220 CD PRO A 289 100.271 82.869 89.348 1.00 55.47 C
+ATOM 2221 N ASN A 290 101.135 86.470 92.044 1.00 55.37 N
+ATOM 2222 CA ASN A 290 101.922 86.789 93.223 1.00 55.37 C
+ATOM 2223 C ASN A 290 101.336 86.101 94.452 1.00 55.37 C
+ATOM 2224 O ASN A 290 100.246 85.528 94.420 1.00 55.37 O
+ATOM 2225 CB ASN A 290 101.983 88.300 93.433 1.00 55.37 C
+ATOM 2226 CG ASN A 290 103.405 88.821 93.503 1.00 55.37 C
+ATOM 2227 OD1 ASN A 290 104.208 88.361 94.315 1.00 55.37 O
+ATOM 2228 ND2 ASN A 290 103.723 89.787 92.651 1.00 55.37 N
+ATOM 2229 N ILE A 291 102.080 86.167 95.553 1.00 55.32 N
+ATOM 2230 CA ILE A 291 101.680 85.504 96.789 1.00 55.32 C
+ATOM 2231 C ILE A 291 100.594 86.344 97.453 1.00 55.32 C
+ATOM 2232 O ILE A 291 100.827 87.494 97.831 1.00 55.32 O
+ATOM 2233 CB ILE A 291 102.872 85.295 97.728 1.00 55.32 C
+ATOM 2234 CG1 ILE A 291 103.762 84.166 97.206 1.00 55.32 C
+ATOM 2235 CG2 ILE A 291 102.393 85.000 99.141 1.00 55.32 C
+ATOM 2236 CD1 ILE A 291 103.384 82.803 97.725 1.00 55.32 C
+ATOM 2237 N ASP A 292 99.402 85.769 97.587 1.00 54.80 N
+ATOM 2238 CA ASP A 292 98.281 86.411 98.260 1.00 54.80 C
+ATOM 2239 C ASP A 292 97.645 85.389 99.187 1.00 54.80 C
+ATOM 2240 O ASP A 292 97.159 84.351 98.727 1.00 54.80 O
+ATOM 2241 CB ASP A 292 97.259 86.940 97.252 1.00 54.80 C
+ATOM 2242 CG ASP A 292 96.456 88.103 97.792 1.00 54.80 C
+ATOM 2243 OD1 ASP A 292 96.263 88.175 99.024 1.00 54.80 O
+ATOM 2244 OD2 ASP A 292 96.017 88.948 96.984 1.00 54.80 O
+ATOM 2245 N VAL A 293 97.647 85.678 100.484 1.00 53.36 N
+ATOM 2246 CA VAL A 293 97.130 84.754 101.480 1.00 53.36 C
+ATOM 2247 C VAL A 293 95.808 85.247 102.067 1.00 53.36 C
+ATOM 2248 O VAL A 293 95.419 84.826 103.154 1.00 53.36 O
+ATOM 2249 CB VAL A 293 98.167 84.487 102.584 1.00 53.36 C
+ATOM 2250 CG1 VAL A 293 99.363 83.750 102.013 1.00 53.36 C
+ATOM 2251 CG2 VAL A 293 98.599 85.788 103.233 1.00 53.36 C
+ATOM 2252 N THR A 294 95.111 86.138 101.358 1.00 52.89 N
+ATOM 2253 CA THR A 294 93.825 86.628 101.843 1.00 52.89 C
+ATOM 2254 C THR A 294 92.800 85.503 101.921 1.00 52.89 C
+ATOM 2255 O THR A 294 92.052 85.399 102.901 1.00 52.89 O
+ATOM 2256 CB THR A 294 93.321 87.752 100.938 1.00 52.89 C
+ATOM 2257 OG1 THR A 294 94.227 88.860 100.998 1.00 52.89 O
+ATOM 2258 CG2 THR A 294 91.942 88.216 101.373 1.00 52.89 C
+ATOM 2259 N ASP A 295 92.752 84.650 100.896 1.00 54.06 N
+ATOM 2260 CA ASP A 295 91.790 83.553 100.888 1.00 54.06 C
+ATOM 2261 C ASP A 295 92.069 82.565 102.012 1.00 54.06 C
+ATOM 2262 O ASP A 295 91.141 82.099 102.682 1.00 54.06 O
+ATOM 2263 CB ASP A 295 91.811 82.849 99.534 1.00 54.06 C
+ATOM 2264 CG ASP A 295 90.970 83.561 98.495 1.00 54.06 C
+ATOM 2265 OD1 ASP A 295 90.447 84.653 98.801 1.00 54.06 O
+ATOM 2266 OD2 ASP A 295 90.830 83.029 97.374 1.00 54.06 O
+ATOM 2267 N ALA A 296 93.341 82.228 102.232 1.00 53.58 N
+ATOM 2268 CA ALA A 296 93.685 81.346 103.341 1.00 53.58 C
+ATOM 2269 C ALA A 296 93.416 82.010 104.684 1.00 53.58 C
+ATOM 2270 O ALA A 296 93.097 81.324 105.661 1.00 53.58 O
+ATOM 2271 CB ALA A 296 95.148 80.919 103.241 1.00 53.58 C
+ATOM 2272 N MET A 297 93.548 83.335 104.751 1.00 54.35 N
+ATOM 2273 CA MET A 297 93.184 84.063 105.961 1.00 54.35 C
+ATOM 2274 C MET A 297 91.694 83.939 106.248 1.00 54.35 C
+ATOM 2275 O MET A 297 91.291 83.715 107.395 1.00 54.35 O
+ATOM 2276 CB MET A 297 93.577 85.532 105.809 1.00 54.35 C
+ATOM 2277 CG MET A 297 95.003 85.861 106.207 1.00 54.35 C
+ATOM 2278 SD MET A 297 95.291 87.638 106.183 1.00 54.35 S
+ATOM 2279 CE MET A 297 96.082 87.886 107.764 1.00 54.35 C
+ATOM 2280 N VAL A 298 90.861 84.080 105.215 1.00 54.30 N
+ATOM 2281 CA VAL A 298 89.415 84.023 105.404 1.00 54.30 C
+ATOM 2282 C VAL A 298 88.964 82.605 105.732 1.00 54.30 C
+ATOM 2283 O VAL A 298 88.144 82.393 106.633 1.00 54.30 O
+ATOM 2284 CB VAL A 298 88.694 84.574 104.161 1.00 54.30 C
+ATOM 2285 CG1 VAL A 298 87.207 84.282 104.234 1.00 54.30 C
+ATOM 2286 CG2 VAL A 298 88.939 86.066 104.029 1.00 54.30 C
+ATOM 2287 N ASP A 299 89.496 81.612 105.022 1.00 55.46 N
+ATOM 2288 CA ASP A 299 89.060 80.230 105.181 1.00 55.46 C
+ATOM 2289 C ASP A 299 89.621 79.558 106.427 1.00 55.46 C
+ATOM 2290 O ASP A 299 89.507 78.335 106.551 1.00 55.46 O
+ATOM 2291 CB ASP A 299 89.438 79.411 103.944 1.00 55.46 C
+ATOM 2292 CG ASP A 299 88.949 80.041 102.657 1.00 55.46 C
+ATOM 2293 OD1 ASP A 299 88.223 81.055 102.728 1.00 55.46 O
+ATOM 2294 OD2 ASP A 299 89.290 79.523 101.573 1.00 55.46 O
+ATOM 2295 N GLN A 300 90.220 80.314 107.348 1.00 54.78 N
+ATOM 2296 CA GLN A 300 90.723 79.749 108.595 1.00 54.78 C
+ATOM 2297 C GLN A 300 90.198 80.503 109.811 1.00 54.78 C
+ATOM 2298 O GLN A 300 90.748 80.354 110.906 1.00 54.78 O
+ATOM 2299 CB GLN A 300 92.253 79.728 108.607 1.00 54.78 C
+ATOM 2300 CG GLN A 300 92.864 78.746 107.623 1.00 54.78 C
+ATOM 2301 CD GLN A 300 94.365 78.626 107.778 1.00 54.78 C
+ATOM 2302 OE1 GLN A 300 94.918 78.927 108.835 1.00 54.78 O
+ATOM 2303 NE2 GLN A 300 95.035 78.186 106.721 1.00 54.78 N
+ATOM 2304 N ALA A 301 89.146 81.305 109.637 1.00 55.50 N
+ATOM 2305 CA ALA A 301 88.505 82.040 110.727 1.00 55.50 C
+ATOM 2306 C ALA A 301 89.509 82.942 111.447 1.00 55.50 C
+ATOM 2307 O ALA A 301 89.806 82.775 112.631 1.00 55.50 O
+ATOM 2308 CB ALA A 301 87.816 81.082 111.705 1.00 55.50 C
+ATOM 2309 N TRP A 302 90.030 83.911 110.702 1.00 55.71 N
+ATOM 2310 CA TRP A 302 91.011 84.854 111.215 1.00 55.71 C
+ATOM 2311 C TRP A 302 90.355 86.212 111.420 1.00 55.71 C
+ATOM 2312 O TRP A 302 89.569 86.664 110.582 1.00 55.71 O
+ATOM 2313 CB TRP A 302 92.201 84.983 110.260 1.00 55.71 C
+ATOM 2314 CG TRP A 302 93.316 84.033 110.574 1.00 55.71 C
+ATOM 2315 CD1 TRP A 302 93.196 82.750 111.020 1.00 55.71 C
+ATOM 2316 CD2 TRP A 302 94.721 84.294 110.481 1.00 55.71 C
+ATOM 2317 NE1 TRP A 302 94.437 82.193 111.201 1.00 55.71 N
+ATOM 2318 CE2 TRP A 302 95.391 83.122 110.879 1.00 55.71 C
+ATOM 2319 CE3 TRP A 302 95.477 85.404 110.099 1.00 55.71 C
+ATOM 2320 CZ2 TRP A 302 96.779 83.028 110.905 1.00 55.71 C
+ATOM 2321 CZ3 TRP A 302 96.855 85.308 110.125 1.00 55.71 C
+ATOM 2322 CH2 TRP A 302 97.491 84.130 110.525 1.00 55.71 C
+ATOM 2323 N ASP A 303 90.669 86.851 112.541 1.00 55.65 N
+ATOM 2324 CA ASP A 303 90.162 88.175 112.874 1.00 55.65 C
+ATOM 2325 C ASP A 303 91.332 89.112 113.158 1.00 55.65 C
+ATOM 2326 O ASP A 303 92.501 88.739 113.035 1.00 55.65 O
+ATOM 2327 CB ASP A 303 89.205 88.109 114.066 1.00 55.65 C
+ATOM 2328 CG ASP A 303 89.580 87.028 115.054 1.00 55.65 C
+ATOM 2329 OD1 ASP A 303 90.666 86.432 114.899 1.00 55.65 O
+ATOM 2330 OD2 ASP A 303 88.790 86.771 115.985 1.00 55.65 O
+ATOM 2331 N ALA A 304 91.002 90.350 113.534 1.00 53.18 N
+ATOM 2332 CA ALA A 304 92.038 91.334 113.833 1.00 53.18 C
+ATOM 2333 C ALA A 304 92.872 90.907 115.033 1.00 53.18 C
+ATOM 2334 O ALA A 304 94.097 91.100 115.053 1.00 53.18 O
+ATOM 2335 CB ALA A 304 91.407 92.703 114.077 1.00 53.18 C
+ATOM 2336 N GLN A 305 92.224 90.322 116.042 1.00 52.74 N
+ATOM 2337 CA GLN A 305 92.947 89.860 117.220 1.00 52.74 C
+ATOM 2338 C GLN A 305 93.980 88.805 116.851 1.00 52.74 C
+ATOM 2339 O GLN A 305 95.110 88.836 117.348 1.00 52.74 O
+ATOM 2340 CB GLN A 305 91.966 89.314 118.255 1.00 52.74 C
+ATOM 2341 CG GLN A 305 92.559 89.146 119.639 1.00 52.74 C
+ATOM 2342 CD GLN A 305 91.985 90.128 120.637 1.00 52.74 C
+ATOM 2343 OE1 GLN A 305 91.800 91.305 120.330 1.00 52.74 O
+ATOM 2344 NE2 GLN A 305 91.699 89.648 121.841 1.00 52.74 N
+ATOM 2345 N ARG A 306 93.615 87.867 115.973 1.00 53.24 N
+ATOM 2346 CA ARG A 306 94.563 86.842 115.550 1.00 53.24 C
+ATOM 2347 C ARG A 306 95.733 87.450 114.786 1.00 53.24 C
+ATOM 2348 O ARG A 306 96.884 87.040 114.974 1.00 53.24 O
+ATOM 2349 CB ARG A 306 93.856 85.788 114.699 1.00 53.24 C
+ATOM 2350 CG ARG A 306 94.781 84.712 114.160 1.00 53.24 C
+ATOM 2351 CD ARG A 306 95.280 83.805 115.276 1.00 53.24 C
+ATOM 2352 NE ARG A 306 95.895 82.583 114.770 1.00 53.24 N
+ATOM 2353 CZ ARG A 306 95.230 81.580 114.212 1.00 53.24 C
+ATOM 2354 NH1 ARG A 306 93.913 81.604 114.093 1.00 53.24 N
+ATOM 2355 NH2 ARG A 306 95.904 80.523 113.769 1.00 53.24 N
+ATOM 2356 N ILE A 307 95.458 88.429 113.922 1.00 51.64 N
+ATOM 2357 CA ILE A 307 96.524 89.085 113.167 1.00 51.64 C
+ATOM 2358 C ILE A 307 97.516 89.744 114.116 1.00 51.64 C
+ATOM 2359 O ILE A 307 98.739 89.568 114.000 1.00 51.64 O
+ATOM 2360 CB ILE A 307 95.927 90.109 112.185 1.00 51.64 C
+ATOM 2361 CG1 ILE A 307 95.241 89.400 111.019 1.00 51.64 C
+ATOM 2362 CG2 ILE A 307 96.996 91.061 111.687 1.00 51.64 C
+ATOM 2363 CD1 ILE A 307 94.494 90.332 110.099 1.00 51.64 C
+ATOM 2364 N PHE A 308 97.000 90.506 115.081 1.00 51.64 N
+ATOM 2365 CA PHE A 308 97.889 91.210 115.994 1.00 51.64 C
+ATOM 2366 C PHE A 308 98.624 90.249 116.918 1.00 51.64 C
+ATOM 2367 O PHE A 308 99.794 90.482 117.239 1.00 51.64 O
+ATOM 2368 CB PHE A 308 97.106 92.253 116.785 1.00 51.64 C
+ATOM 2369 CG PHE A 308 96.956 93.557 116.061 1.00 51.64 C
+ATOM 2370 CD1 PHE A 308 95.878 93.781 115.225 1.00 51.64 C
+ATOM 2371 CD2 PHE A 308 97.908 94.549 116.196 1.00 51.64 C
+ATOM 2372 CE1 PHE A 308 95.746 94.977 114.552 1.00 51.64 C
+ATOM 2373 CE2 PHE A 308 97.779 95.745 115.526 1.00 51.64 C
+ATOM 2374 CZ PHE A 308 96.697 95.959 114.702 1.00 51.64 C
+ATOM 2375 N LYS A 309 97.977 89.158 117.334 1.00 51.64 N
+ATOM 2376 CA LYS A 309 98.668 88.165 118.150 1.00 51.64 C
+ATOM 2377 C LYS A 309 99.786 87.487 117.368 1.00 51.64 C
+ATOM 2378 O LYS A 309 100.864 87.234 117.916 1.00 51.64 O
+ATOM 2379 CB LYS A 309 97.675 87.128 118.674 1.00 51.64 C
+ATOM 2380 CG LYS A 309 96.745 87.652 119.754 1.00 51.64 C
+ATOM 2381 CD LYS A 309 97.293 87.408 121.145 1.00 51.64 C
+ATOM 2382 CE LYS A 309 96.547 88.238 122.174 1.00 51.64 C
+ATOM 2383 NZ LYS A 309 97.342 88.435 123.416 1.00 51.64 N
+ATOM 2384 N GLU A 310 99.552 87.185 116.089 1.00 51.64 N
+ATOM 2385 CA GLU A 310 100.597 86.577 115.271 1.00 51.64 C
+ATOM 2386 C GLU A 310 101.782 87.518 115.100 1.00 51.64 C
+ATOM 2387 O GLU A 310 102.942 87.097 115.205 1.00 51.64 O
+ATOM 2388 CB GLU A 310 100.032 86.180 113.908 1.00 51.64 C
+ATOM 2389 CG GLU A 310 99.157 84.941 113.930 1.00 51.64 C
+ATOM 2390 CD GLU A 310 99.936 83.682 114.254 1.00 51.64 C
+ATOM 2391 OE1 GLU A 310 101.100 83.572 113.817 1.00 51.64 O
+ATOM 2392 OE2 GLU A 310 99.383 82.802 114.947 1.00 51.64 O
+ATOM 2393 N ALA A 311 101.512 88.797 114.837 1.00 51.64 N
+ATOM 2394 CA ALA A 311 102.610 89.748 114.685 1.00 51.64 C
+ATOM 2395 C ALA A 311 103.359 89.946 116.003 1.00 51.64 C
+ATOM 2396 O ALA A 311 104.592 90.075 116.014 1.00 51.64 O
+ATOM 2397 CB ALA A 311 102.080 91.070 114.136 1.00 51.64 C
+ATOM 2398 N GLU A 312 102.636 89.951 117.125 1.00 51.64 N
+ATOM 2399 CA GLU A 312 103.288 90.022 118.427 1.00 51.64 C
+ATOM 2400 C GLU A 312 104.170 88.805 118.668 1.00 51.64 C
+ATOM 2401 O GLU A 312 105.270 88.927 119.215 1.00 51.64 O
+ATOM 2402 CB GLU A 312 102.243 90.146 119.533 1.00 51.64 C
+ATOM 2403 CG GLU A 312 102.826 90.424 120.905 1.00 51.64 C
+ATOM 2404 CD GLU A 312 101.805 90.277 122.012 1.00 51.64 C
+ATOM 2405 OE1 GLU A 312 101.061 89.275 122.008 1.00 51.64 O
+ATOM 2406 OE2 GLU A 312 101.746 91.164 122.890 1.00 51.64 O
+ATOM 2407 N LYS A 313 103.696 87.621 118.279 1.00 51.64 N
+ATOM 2408 CA LYS A 313 104.505 86.415 118.418 1.00 51.64 C
+ATOM 2409 C LYS A 313 105.767 86.508 117.574 1.00 51.64 C
+ATOM 2410 O LYS A 313 106.848 86.089 118.006 1.00 51.64 O
+ATOM 2411 CB LYS A 313 103.685 85.188 118.025 1.00 51.64 C
+ATOM 2412 CG LYS A 313 104.058 83.923 118.771 1.00 51.64 C
+ATOM 2413 CD LYS A 313 103.005 82.846 118.580 1.00 51.64 C
+ATOM 2414 CE LYS A 313 102.850 82.481 117.114 1.00 51.64 C
+ATOM 2415 NZ LYS A 313 104.076 81.834 116.569 1.00 51.64 N
+ATOM 2416 N PHE A 314 105.646 87.054 116.363 1.00 51.64 N
+ATOM 2417 CA PHE A 314 106.823 87.251 115.524 1.00 51.64 C
+ATOM 2418 C PHE A 314 107.824 88.185 116.193 1.00 51.64 C
+ATOM 2419 O PHE A 314 109.036 87.946 116.145 1.00 51.64 O
+ATOM 2420 CB PHE A 314 106.412 87.795 114.157 1.00 51.64 C
+ATOM 2421 CG PHE A 314 107.517 88.503 113.430 1.00 51.64 C
+ATOM 2422 CD1 PHE A 314 108.517 87.787 112.797 1.00 51.64 C
+ATOM 2423 CD2 PHE A 314 107.549 89.884 113.367 1.00 51.64 C
+ATOM 2424 CE1 PHE A 314 109.530 88.436 112.125 1.00 51.64 C
+ATOM 2425 CE2 PHE A 314 108.562 90.535 112.696 1.00 51.64 C
+ATOM 2426 CZ PHE A 314 109.552 89.810 112.075 1.00 51.64 C
+ATOM 2427 N PHE A 315 107.337 89.258 116.817 1.00 51.64 N
+ATOM 2428 CA PHE A 315 108.248 90.172 117.505 1.00 51.64 C
+ATOM 2429 C PHE A 315 108.898 89.514 118.718 1.00 51.64 C
+ATOM 2430 O PHE A 315 110.079 89.746 118.995 1.00 51.64 O
+ATOM 2431 CB PHE A 315 107.516 91.447 117.911 1.00 51.64 C
+ATOM 2432 CG PHE A 315 107.558 92.514 116.864 1.00 51.64 C
+ATOM 2433 CD1 PHE A 315 108.719 93.224 116.630 1.00 51.64 C
+ATOM 2434 CD2 PHE A 315 106.443 92.795 116.101 1.00 51.64 C
+ATOM 2435 CE1 PHE A 315 108.763 94.199 115.663 1.00 51.64 C
+ATOM 2436 CE2 PHE A 315 106.483 93.769 115.133 1.00 51.64 C
+ATOM 2437 CZ PHE A 315 107.643 94.472 114.914 1.00 51.64 C
+ATOM 2438 N VAL A 316 108.143 88.704 119.463 1.00 51.64 N
+ATOM 2439 CA VAL A 316 108.723 87.998 120.604 1.00 51.64 C
+ATOM 2440 C VAL A 316 109.744 86.966 120.140 1.00 51.64 C
+ATOM 2441 O VAL A 316 110.685 86.640 120.873 1.00 51.64 O
+ATOM 2442 CB VAL A 316 107.615 87.358 121.463 1.00 51.64 C
+ATOM 2443 CG1 VAL A 316 108.206 86.678 122.685 1.00 51.64 C
+ATOM 2444 CG2 VAL A 316 106.624 88.412 121.910 1.00 51.64 C
+ATOM 2445 N SER A 317 109.594 86.451 118.918 1.00 51.64 N
+ATOM 2446 CA SER A 317 110.518 85.443 118.413 1.00 51.64 C
+ATOM 2447 C SER A 317 111.947 85.959 118.281 1.00 51.64 C
+ATOM 2448 O SER A 317 112.881 85.151 118.255 1.00 51.64 O
+ATOM 2449 CB SER A 317 110.031 84.922 117.062 1.00 51.64 C
+ATOM 2450 OG SER A 317 110.422 85.789 116.014 1.00 51.64 O
+ATOM 2451 N VAL A 318 112.145 87.275 118.197 1.00 51.64 N
+ATOM 2452 CA VAL A 318 113.477 87.845 118.031 1.00 51.64 C
+ATOM 2453 C VAL A 318 114.023 88.421 119.333 1.00 51.64 C
+ATOM 2454 O VAL A 318 115.083 89.052 119.329 1.00 51.64 O
+ATOM 2455 CB VAL A 318 113.496 88.906 116.917 1.00 51.64 C
+ATOM 2456 CG1 VAL A 318 112.851 88.362 115.658 1.00 51.64 C
+ATOM 2457 CG2 VAL A 318 112.799 90.175 117.372 1.00 51.64 C
+ATOM 2458 N GLY A 319 113.331 88.214 120.450 1.00 51.64 N
+ATOM 2459 CA GLY A 319 113.791 88.675 121.741 1.00 51.64 C
+ATOM 2460 C GLY A 319 113.100 89.913 122.270 1.00 51.64 C
+ATOM 2461 O GLY A 319 113.255 90.224 123.456 1.00 51.64 O
+ATOM 2462 N LEU A 320 112.351 90.627 121.434 1.00 51.64 N
+ATOM 2463 CA LEU A 320 111.633 91.800 121.900 1.00 51.64 C
+ATOM 2464 C LEU A 320 110.472 91.385 122.805 1.00 51.64 C
+ATOM 2465 O LEU A 320 109.880 90.318 122.621 1.00 51.64 O
+ATOM 2466 CB LEU A 320 111.120 92.615 120.718 1.00 51.64 C
+ATOM 2467 CG LEU A 320 112.209 93.238 119.843 1.00 51.64 C
+ATOM 2468 CD1 LEU A 320 111.601 94.054 118.717 1.00 51.64 C
+ATOM 2469 CD2 LEU A 320 113.141 94.092 120.679 1.00 51.64 C
+ATOM 2470 N PRO A 321 110.129 92.208 123.793 1.00 51.64 N
+ATOM 2471 CA PRO A 321 109.154 91.786 124.804 1.00 51.64 C
+ATOM 2472 C PRO A 321 107.729 91.797 124.272 1.00 51.64 C
+ATOM 2473 O PRO A 321 107.436 92.255 123.166 1.00 51.64 O
+ATOM 2474 CB PRO A 321 109.334 92.820 125.918 1.00 51.64 C
+ATOM 2475 CG PRO A 321 109.829 94.027 125.218 1.00 51.64 C
+ATOM 2476 CD PRO A 321 110.698 93.532 124.099 1.00 51.64 C
+ATOM 2477 N ASN A 322 106.832 91.269 125.102 1.00 52.37 N
+ATOM 2478 CA ASN A 322 105.405 91.336 124.842 1.00 52.37 C
+ATOM 2479 C ASN A 322 104.946 92.791 124.861 1.00 52.37 C
+ATOM 2480 O ASN A 322 105.696 93.704 125.220 1.00 52.37 O
+ATOM 2481 CB ASN A 322 104.633 90.543 125.895 1.00 52.37 C
+ATOM 2482 CG ASN A 322 104.545 89.069 125.575 1.00 52.37 C
+ATOM 2483 OD1 ASN A 322 104.451 88.671 124.416 1.00 52.37 O
+ATOM 2484 ND2 ASN A 322 104.575 88.246 126.616 1.00 52.37 N
+ATOM 2485 N MET A 323 103.695 93.012 124.481 1.00 51.95 N
+ATOM 2486 CA MET A 323 103.129 94.342 124.629 1.00 51.95 C
+ATOM 2487 C MET A 323 102.239 94.412 125.860 1.00 51.95 C
+ATOM 2488 O MET A 323 101.740 93.398 126.354 1.00 51.95 O
+ATOM 2489 CB MET A 323 102.350 94.771 123.390 1.00 51.95 C
+ATOM 2490 CG MET A 323 103.155 94.690 122.117 1.00 51.95 C
+ATOM 2491 SD MET A 323 102.937 96.185 121.148 1.00 51.95 S
+ATOM 2492 CE MET A 323 101.269 95.967 120.575 1.00 51.95 C
+ATOM 2493 N THR A 324 102.054 95.632 126.352 1.00 51.64 N
+ATOM 2494 CA THR A 324 101.430 95.847 127.647 1.00 51.64 C
+ATOM 2495 C THR A 324 99.978 95.385 127.634 1.00 51.64 C
+ATOM 2496 O THR A 324 99.329 95.322 126.587 1.00 51.64 O
+ATOM 2497 CB THR A 324 101.504 97.325 128.029 1.00 51.64 C
+ATOM 2498 OG1 THR A 324 102.749 97.870 127.578 1.00 51.64 O
+ATOM 2499 CG2 THR A 324 101.414 97.497 129.539 1.00 51.64 C
+ATOM 2500 N GLN A 325 99.478 95.041 128.822 1.00 51.64 N
+ATOM 2501 CA GLN A 325 98.067 94.706 128.965 1.00 51.64 C
+ATOM 2502 C GLN A 325 97.178 95.875 128.565 1.00 51.64 C
+ATOM 2503 O GLN A 325 96.067 95.670 128.064 1.00 51.64 O
+ATOM 2504 CB GLN A 325 97.787 94.271 130.404 1.00 51.64 C
+ATOM 2505 CG GLN A 325 96.337 94.343 130.831 1.00 51.64 C
+ATOM 2506 CD GLN A 325 96.179 94.321 132.335 1.00 51.64 C
+ATOM 2507 OE1 GLN A 325 95.446 95.127 132.907 1.00 51.64 O
+ATOM 2508 NE2 GLN A 325 96.870 93.393 132.986 1.00 51.64 N
+ATOM 2509 N GLY A 326 97.658 97.105 128.752 1.00 51.64 N
+ATOM 2510 CA GLY A 326 96.884 98.273 128.378 1.00 51.64 C
+ATOM 2511 C GLY A 326 96.708 98.450 126.886 1.00 51.64 C
+ATOM 2512 O GLY A 326 95.763 99.122 126.463 1.00 51.64 O
+ATOM 2513 N PHE A 327 97.600 97.871 126.078 1.00 51.64 N
+ATOM 2514 CA PHE A 327 97.436 97.948 124.630 1.00 51.64 C
+ATOM 2515 C PHE A 327 96.181 97.215 124.178 1.00 51.64 C
+ATOM 2516 O PHE A 327 95.467 97.686 123.287 1.00 51.64 O
+ATOM 2517 CB PHE A 327 98.663 97.373 123.920 1.00 51.64 C
+ATOM 2518 CG PHE A 327 98.469 97.181 122.439 1.00 51.64 C
+ATOM 2519 CD1 PHE A 327 98.680 98.225 121.559 1.00 51.64 C
+ATOM 2520 CD2 PHE A 327 98.054 95.960 121.931 1.00 51.64 C
+ATOM 2521 CE1 PHE A 327 98.496 98.054 120.201 1.00 51.64 C
+ATOM 2522 CE2 PHE A 327 97.861 95.785 120.576 1.00 51.64 C
+ATOM 2523 CZ PHE A 327 98.084 96.833 119.710 1.00 51.64 C
+ATOM 2524 N TRP A 328 95.902 96.058 124.773 1.00 51.64 N
+ATOM 2525 CA TRP A 328 94.794 95.229 124.321 1.00 51.64 C
+ATOM 2526 C TRP A 328 93.435 95.785 124.721 1.00 51.64 C
+ATOM 2527 O TRP A 328 92.429 95.420 124.105 1.00 51.64 O
+ATOM 2528 CB TRP A 328 94.960 93.809 124.864 1.00 51.64 C
+ATOM 2529 CG TRP A 328 96.149 93.100 124.293 1.00 51.64 C
+ATOM 2530 CD1 TRP A 328 97.272 92.716 124.960 1.00 51.64 C
+ATOM 2531 CD2 TRP A 328 96.335 92.697 122.931 1.00 51.64 C
+ATOM 2532 NE1 TRP A 328 98.145 92.096 124.102 1.00 51.64 N
+ATOM 2533 CE2 TRP A 328 97.592 92.073 122.849 1.00 51.64 C
+ATOM 2534 CE3 TRP A 328 95.558 92.803 121.774 1.00 51.64 C
+ATOM 2535 CZ2 TRP A 328 98.090 91.557 121.658 1.00 51.64 C
+ATOM 2536 CZ3 TRP A 328 96.054 92.291 120.596 1.00 51.64 C
+ATOM 2537 CH2 TRP A 328 97.308 91.676 120.545 1.00 51.64 C
+ATOM 2538 N GLU A 329 93.382 96.659 125.724 1.00 51.64 N
+ATOM 2539 CA GLU A 329 92.125 97.208 126.217 1.00 51.64 C
+ATOM 2540 C GLU A 329 91.835 98.609 125.698 1.00 51.64 C
+ATOM 2541 O GLU A 329 90.686 98.913 125.364 1.00 51.64 O
+ATOM 2542 CB GLU A 329 92.127 97.230 127.747 1.00 51.64 C
+ATOM 2543 CG GLU A 329 92.667 95.965 128.383 1.00 51.64 C
+ATOM 2544 CD GLU A 329 92.752 96.066 129.892 1.00 51.64 C
+ATOM 2545 OE1 GLU A 329 92.804 97.201 130.410 1.00 51.64 O
+ATOM 2546 OE2 GLU A 329 92.767 95.011 130.561 1.00 51.64 O
+ATOM 2547 N ASN A 330 92.845 99.471 125.621 1.00 51.64 N
+ATOM 2548 CA ASN A 330 92.650 100.869 125.265 1.00 51.64 C
+ATOM 2549 C ASN A 330 92.810 101.150 123.778 1.00 51.64 C
+ATOM 2550 O ASN A 330 92.537 102.275 123.347 1.00 51.64 O
+ATOM 2551 CB ASN A 330 93.623 101.751 126.052 1.00 51.64 C
+ATOM 2552 CG ASN A 330 93.580 101.485 127.539 1.00 51.64 C
+ATOM 2553 OD1 ASN A 330 94.616 101.341 128.185 1.00 51.64 O
+ATOM 2554 ND2 ASN A 330 92.377 101.418 128.093 1.00 51.64 N
+ATOM 2555 N SER A 331 93.240 100.177 122.984 1.00 51.64 N
+ATOM 2556 CA SER A 331 93.470 100.388 121.563 1.00 51.64 C
+ATOM 2557 C SER A 331 92.322 99.810 120.752 1.00 51.64 C
+ATOM 2558 O SER A 331 91.801 98.738 121.070 1.00 51.64 O
+ATOM 2559 CB SER A 331 94.789 99.756 121.116 1.00 51.64 C
+ATOM 2560 OG SER A 331 94.780 99.491 119.725 1.00 51.64 O
+ATOM 2561 N MET A 332 91.928 100.527 119.706 1.00 52.70 N
+ATOM 2562 CA MET A 332 90.865 100.087 118.817 1.00 52.70 C
+ATOM 2563 C MET A 332 91.475 99.456 117.573 1.00 52.70 C
+ATOM 2564 O MET A 332 92.423 99.995 116.992 1.00 52.70 O
+ATOM 2565 CB MET A 332 89.934 101.247 118.450 1.00 52.70 C
+ATOM 2566 CG MET A 332 90.471 102.230 117.425 1.00 52.70 C
+ATOM 2567 SD MET A 332 89.165 102.901 116.381 1.00 52.70 S
+ATOM 2568 CE MET A 332 87.846 103.080 117.575 1.00 52.70 C
+ATOM 2569 N LEU A 333 90.951 98.292 117.191 1.00 53.42 N
+ATOM 2570 CA LEU A 333 91.453 97.558 116.039 1.00 53.42 C
+ATOM 2571 C LEU A 333 90.355 97.248 115.030 1.00 53.42 C
+ATOM 2572 O LEU A 333 90.576 96.441 114.123 1.00 53.42 O
+ATOM 2573 CB LEU A 333 92.136 96.259 116.483 1.00 53.42 C
+ATOM 2574 CG LEU A 333 93.021 96.338 117.729 1.00 53.42 C
+ATOM 2575 CD1 LEU A 333 93.331 94.950 118.257 1.00 53.42 C
+ATOM 2576 CD2 LEU A 333 94.302 97.094 117.432 1.00 53.42 C
+ATOM 2577 N THR A 334 89.179 97.855 115.170 1.00 56.79 N
+ATOM 2578 CA THR A 334 88.083 97.650 114.238 1.00 56.79 C
+ATOM 2579 C THR A 334 87.271 98.934 114.141 1.00 56.79 C
+ATOM 2580 O THR A 334 87.264 99.757 115.060 1.00 56.79 O
+ATOM 2581 CB THR A 334 87.179 96.485 114.669 1.00 56.79 C
+ATOM 2582 OG1 THR A 334 87.969 95.470 115.300 1.00 56.79 O
+ATOM 2583 CG2 THR A 334 86.470 95.881 113.465 1.00 56.79 C
+ATOM 2584 N ASP A 335 86.592 99.099 113.015 1.00 62.19 N
+ATOM 2585 CA ASP A 335 85.694 100.234 112.848 1.00 62.19 C
+ATOM 2586 C ASP A 335 84.515 100.092 113.804 1.00 62.19 C
+ATOM 2587 O ASP A 335 83.865 99.040 113.824 1.00 62.19 O
+ATOM 2588 CB ASP A 335 85.198 100.315 111.407 1.00 62.19 C
+ATOM 2589 CG ASP A 335 85.273 101.719 110.841 1.00 62.19 C
+ATOM 2590 OD1 ASP A 335 85.385 102.678 111.631 1.00 62.19 O
+ATOM 2591 OD2 ASP A 335 85.219 101.864 109.601 1.00 62.19 O
+ATOM 2592 N PRO A 336 84.218 101.108 114.618 1.00 62.32 N
+ATOM 2593 CA PRO A 336 83.104 100.976 115.571 1.00 62.32 C
+ATOM 2594 C PRO A 336 81.760 100.726 114.910 1.00 62.32 C
+ATOM 2595 O PRO A 336 80.930 100.001 115.473 1.00 62.32 O
+ATOM 2596 CB PRO A 336 83.123 102.317 116.317 1.00 62.32 C
+ATOM 2597 CG PRO A 336 84.500 102.850 116.119 1.00 62.32 C
+ATOM 2598 CD PRO A 336 84.928 102.387 114.766 1.00 62.32 C
+ATOM 2599 N GLY A 337 81.518 101.299 113.735 1.00 65.39 N
+ATOM 2600 CA GLY A 337 80.268 101.139 113.031 1.00 65.39 C
+ATOM 2601 C GLY A 337 79.751 102.479 112.566 1.00 65.39 C
+ATOM 2602 O GLY A 337 80.491 103.467 112.506 1.00 65.39 O
+ATOM 2603 N ASN A 338 78.462 102.513 112.222 1.00 68.28 N
+ATOM 2604 CA ASN A 338 77.835 103.757 111.795 1.00 68.28 C
+ATOM 2605 C ASN A 338 77.509 104.682 112.959 1.00 68.28 C
+ATOM 2606 O ASN A 338 77.350 105.889 112.747 1.00 68.28 O
+ATOM 2607 CB ASN A 338 76.561 103.459 111.001 1.00 68.28 C
+ATOM 2608 CG ASN A 338 75.657 102.466 111.703 1.00 68.28 C
+ATOM 2609 OD1 ASN A 338 76.020 101.305 111.894 1.00 68.28 O
+ATOM 2610 ND2 ASN A 338 74.470 102.918 112.091 1.00 68.28 N
+ATOM 2611 N VAL A 339 77.404 104.148 114.177 1.00 67.45 N
+ATOM 2612 CA VAL A 339 77.078 104.981 115.331 1.00 67.45 C
+ATOM 2613 C VAL A 339 78.218 105.946 115.635 1.00 67.45 C
+ATOM 2614 O VAL A 339 77.997 107.138 115.875 1.00 67.45 O
+ATOM 2615 CB VAL A 339 76.741 104.101 116.548 1.00 67.45 C
+ATOM 2616 CG1 VAL A 339 75.270 103.718 116.532 1.00 67.45 C
+ATOM 2617 CG2 VAL A 339 77.617 102.858 116.562 1.00 67.45 C
+ATOM 2618 N GLN A 340 79.449 105.449 115.626 1.00 65.55 N
+ATOM 2619 CA GLN A 340 80.626 106.258 115.900 1.00 65.55 C
+ATOM 2620 C GLN A 340 81.356 106.592 114.605 1.00 65.55 C
+ATOM 2621 O GLN A 340 81.196 105.924 113.581 1.00 65.55 O
+ATOM 2622 CB GLN A 340 81.573 105.532 116.858 1.00 65.55 C
+ATOM 2623 CG GLN A 340 81.223 105.693 118.322 1.00 65.55 C
+ATOM 2624 CD GLN A 340 82.398 105.402 119.232 1.00 65.55 C
+ATOM 2625 OE1 GLN A 340 82.548 106.017 120.285 1.00 65.55 O
+ATOM 2626 NE2 GLN A 340 83.240 104.460 118.828 1.00 65.55 N
+ATOM 2627 N LYS A 341 82.163 107.646 114.663 1.00 62.77 N
+ATOM 2628 CA LYS A 341 82.981 108.075 113.537 1.00 62.77 C
+ATOM 2629 C LYS A 341 84.423 108.202 114.002 1.00 62.77 C
+ATOM 2630 O LYS A 341 84.703 108.904 114.979 1.00 62.77 O
+ATOM 2631 CB LYS A 341 82.478 109.400 112.963 1.00 62.77 C
+ATOM 2632 CG LYS A 341 81.243 109.272 112.079 1.00 62.77 C
+ATOM 2633 CD LYS A 341 81.410 108.209 110.995 1.00 62.77 C
+ATOM 2634 CE LYS A 341 82.547 108.525 110.023 1.00 62.77 C
+ATOM 2635 NZ LYS A 341 82.810 109.985 109.869 1.00 62.77 N
+ATOM 2636 N ALA A 342 85.331 107.523 113.306 1.00 60.26 N
+ATOM 2637 CA ALA A 342 86.750 107.579 113.613 1.00 60.26 C
+ATOM 2638 C ALA A 342 87.534 107.703 112.317 1.00 60.26 C
+ATOM 2639 O ALA A 342 87.077 107.272 111.255 1.00 60.26 O
+ATOM 2640 CB ALA A 342 87.211 106.344 114.394 1.00 60.26 C
+ATOM 2641 N VAL A 343 88.720 108.296 112.411 1.00 59.54 N
+ATOM 2642 CA VAL A 343 89.582 108.473 111.247 1.00 59.54 C
+ATOM 2643 C VAL A 343 90.276 107.144 110.964 1.00 59.54 C
+ATOM 2644 O VAL A 343 91.067 106.659 111.776 1.00 59.54 O
+ATOM 2645 CB VAL A 343 90.599 109.599 111.464 1.00 59.54 C
+ATOM 2646 CG1 VAL A 343 89.989 110.938 111.086 1.00 59.54 C
+ATOM 2647 CG2 VAL A 343 91.062 109.622 112.908 1.00 59.54 C
+ATOM 2648 N CYS A 344 89.976 106.551 109.808 1.00 61.60 N
+ATOM 2649 CA CYS A 344 90.537 105.254 109.432 1.00 61.60 C
+ATOM 2650 C CYS A 344 91.916 105.479 108.818 1.00 61.60 C
+ATOM 2651 O CYS A 344 92.122 105.397 107.605 1.00 61.60 O
+ATOM 2652 CB CYS A 344 89.607 104.519 108.475 1.00 61.60 C
+ATOM 2653 SG CYS A 344 88.443 103.375 109.267 1.00 61.60 S
+ATOM 2654 N HIS A 345 92.883 105.772 109.690 1.00 56.37 N
+ATOM 2655 CA HIS A 345 94.271 105.942 109.297 1.00 56.37 C
+ATOM 2656 C HIS A 345 95.119 105.194 110.320 1.00 56.37 C
+ATOM 2657 O HIS A 345 94.989 105.446 111.532 1.00 56.37 O
+ATOM 2658 CB HIS A 345 94.684 107.413 109.229 1.00 56.37 C
+ATOM 2659 CG HIS A 345 96.003 107.637 108.558 1.00 56.37 C
+ATOM 2660 ND1 HIS A 345 96.282 107.172 107.291 1.00 56.37 N
+ATOM 2661 CD2 HIS A 345 97.121 108.275 108.979 1.00 56.37 C
+ATOM 2662 CE1 HIS A 345 97.514 107.513 106.961 1.00 56.37 C
+ATOM 2663 NE2 HIS A 345 98.045 108.184 107.967 1.00 56.37 N
+ATOM 2664 N PRO A 346 95.984 104.284 109.881 1.00 52.89 N
+ATOM 2665 CA PRO A 346 96.765 103.472 110.824 1.00 52.89 C
+ATOM 2666 C PRO A 346 97.946 104.250 111.379 1.00 52.89 C
+ATOM 2667 O PRO A 346 98.877 104.605 110.649 1.00 52.89 O
+ATOM 2668 CB PRO A 346 97.212 102.279 109.966 1.00 52.89 C
+ATOM 2669 CG PRO A 346 97.079 102.721 108.541 1.00 52.89 C
+ATOM 2670 CD PRO A 346 96.356 104.031 108.481 1.00 52.89 C
+ATOM 2671 N THR A 347 97.909 104.520 112.682 1.00 51.64 N
+ATOM 2672 CA THR A 347 98.978 105.238 113.358 1.00 51.64 C
+ATOM 2673 C THR A 347 99.301 104.550 114.676 1.00 51.64 C
+ATOM 2674 O THR A 347 98.455 103.874 115.267 1.00 51.64 O
+ATOM 2675 CB THR A 347 98.606 106.704 113.616 1.00 51.64 C
+ATOM 2676 OG1 THR A 347 97.212 106.798 113.931 1.00 51.64 O
+ATOM 2677 CG2 THR A 347 98.902 107.552 112.389 1.00 51.64 C
+ATOM 2678 N ALA A 348 100.539 104.727 115.127 1.00 51.64 N
+ATOM 2679 CA ALA A 348 100.991 104.227 116.418 1.00 51.64 C
+ATOM 2680 C ALA A 348 101.092 105.400 117.384 1.00 51.64 C
+ATOM 2681 O ALA A 348 101.783 106.384 117.100 1.00 51.64 O
+ATOM 2682 CB ALA A 348 102.335 103.512 116.290 1.00 51.64 C
+ATOM 2683 N TRP A 349 100.408 105.294 118.517 1.00 51.64 N
+ATOM 2684 CA TRP A 349 100.286 106.387 119.470 1.00 51.64 C
+ATOM 2685 C TRP A 349 101.158 106.117 120.685 1.00 51.64 C
+ATOM 2686 O TRP A 349 101.091 105.034 121.274 1.00 51.64 O
+ATOM 2687 CB TRP A 349 98.831 106.572 119.903 1.00 51.64 C
+ATOM 2688 CG TRP A 349 97.977 107.232 118.872 1.00 51.64 C
+ATOM 2689 CD1 TRP A 349 97.533 106.684 117.708 1.00 51.64 C
+ATOM 2690 CD2 TRP A 349 97.457 108.565 118.912 1.00 51.64 C
+ATOM 2691 NE1 TRP A 349 96.771 107.593 117.018 1.00 51.64 N
+ATOM 2692 CE2 TRP A 349 96.709 108.756 117.737 1.00 51.64 C
+ATOM 2693 CE3 TRP A 349 97.553 109.616 119.828 1.00 51.64 C
+ATOM 2694 CZ2 TRP A 349 96.061 109.952 117.452 1.00 51.64 C
+ATOM 2695 CZ3 TRP A 349 96.909 110.802 119.543 1.00 51.64 C
+ATOM 2696 CH2 TRP A 349 96.173 110.961 118.366 1.00 51.64 C
+ATOM 2697 N ASP A 350 101.971 107.101 121.053 1.00 51.64 N
+ATOM 2698 CA ASP A 350 102.760 107.067 122.280 1.00 51.64 C
+ATOM 2699 C ASP A 350 102.301 108.247 123.128 1.00 51.64 C
+ATOM 2700 O ASP A 350 102.893 109.327 123.085 1.00 51.64 O
+ATOM 2701 CB ASP A 350 104.253 107.125 121.987 1.00 51.64 C
+ATOM 2702 CG ASP A 350 105.093 107.100 123.246 1.00 51.64 C
+ATOM 2703 OD1 ASP A 350 104.655 106.490 124.244 1.00 51.64 O
+ATOM 2704 OD2 ASP A 350 106.194 107.689 123.239 1.00 51.64 O
+ATOM 2705 N LEU A 351 101.235 108.033 123.900 1.00 51.64 N
+ATOM 2706 CA LEU A 351 100.708 109.073 124.771 1.00 51.64 C
+ATOM 2707 C LEU A 351 101.659 109.423 125.904 1.00 51.64 C
+ATOM 2708 O LEU A 351 101.484 110.469 126.537 1.00 51.64 O
+ATOM 2709 CB LEU A 351 99.363 108.638 125.355 1.00 51.64 C
+ATOM 2710 CG LEU A 351 98.103 108.828 124.512 1.00 51.64 C
+ATOM 2711 CD1 LEU A 351 97.940 107.700 123.512 1.00 51.64 C
+ATOM 2712 CD2 LEU A 351 96.884 108.925 125.413 1.00 51.64 C
+ATOM 2713 N GLY A 352 102.652 108.584 126.168 1.00 51.64 N
+ATOM 2714 CA GLY A 352 103.528 108.766 127.302 1.00 51.64 C
+ATOM 2715 C GLY A 352 102.961 108.150 128.566 1.00 51.64 C
+ATOM 2716 O GLY A 352 101.810 107.715 128.632 1.00 51.64 O
+ATOM 2717 N LYS A 353 103.808 108.119 129.592 1.00 51.64 N
+ATOM 2718 CA LYS A 353 103.441 107.583 130.901 1.00 51.64 C
+ATOM 2719 C LYS A 353 102.975 106.133 130.800 1.00 51.64 C
+ATOM 2720 O LYS A 353 102.033 105.713 131.474 1.00 51.64 O
+ATOM 2721 CB LYS A 353 102.382 108.461 131.572 1.00 51.64 C
+ATOM 2722 CG LYS A 353 102.894 109.849 131.908 1.00 51.64 C
+ATOM 2723 CD LYS A 353 101.922 110.615 132.775 1.00 51.64 C
+ATOM 2724 CE LYS A 353 102.560 111.881 133.316 1.00 51.64 C
+ATOM 2725 NZ LYS A 353 103.726 111.578 134.187 1.00 51.64 N
+ATOM 2726 N GLY A 354 103.648 105.359 129.951 1.00 51.64 N
+ATOM 2727 CA GLY A 354 103.346 103.953 129.796 1.00 51.64 C
+ATOM 2728 C GLY A 354 102.162 103.631 128.915 1.00 51.64 C
+ATOM 2729 O GLY A 354 101.668 102.500 128.964 1.00 51.64 O
+ATOM 2730 N ASP A 355 101.689 104.579 128.113 1.00 51.64 N
+ATOM 2731 CA ASP A 355 100.514 104.384 127.275 1.00 51.64 C
+ATOM 2732 C ASP A 355 100.948 104.151 125.833 1.00 51.64 C
+ATOM 2733 O ASP A 355 101.655 104.980 125.252 1.00 51.64 O
+ATOM 2734 CB ASP A 355 99.581 105.590 127.363 1.00 51.64 C
+ATOM 2735 CG ASP A 355 98.129 105.219 127.163 1.00 51.64 C
+ATOM 2736 OD1 ASP A 355 97.748 104.902 126.018 1.00 51.64 O
+ATOM 2737 OD2 ASP A 355 97.365 105.253 128.148 1.00 51.64 O
+ATOM 2738 N PHE A 356 100.521 103.026 125.262 1.00 51.64 N
+ATOM 2739 CA PHE A 356 100.815 102.687 123.874 1.00 51.64 C
+ATOM 2740 C PHE A 356 99.552 102.130 123.239 1.00 51.64 C
+ATOM 2741 O PHE A 356 99.012 101.126 123.711 1.00 51.64 O
+ATOM 2742 CB PHE A 356 101.958 101.671 123.777 1.00 51.64 C
+ATOM 2743 CG PHE A 356 103.209 102.095 124.488 1.00 51.64 C
+ATOM 2744 CD1 PHE A 356 104.079 102.998 123.907 1.00 51.64 C
+ATOM 2745 CD2 PHE A 356 103.513 101.592 125.739 1.00 51.64 C
+ATOM 2746 CE1 PHE A 356 105.227 103.390 124.560 1.00 51.64 C
+ATOM 2747 CE2 PHE A 356 104.660 101.982 126.396 1.00 51.64 C
+ATOM 2748 CZ PHE A 356 105.518 102.882 125.806 1.00 51.64 C
+ATOM 2749 N ARG A 357 99.084 102.776 122.175 1.00 51.64 N
+ATOM 2750 CA ARG A 357 97.874 102.368 121.480 1.00 51.64 C
+ATOM 2751 C ARG A 357 98.114 102.385 119.978 1.00 51.64 C
+ATOM 2752 O ARG A 357 98.988 103.094 119.475 1.00 51.64 O
+ATOM 2753 CB ARG A 357 96.684 103.279 121.821 1.00 51.64 C
+ATOM 2754 CG ARG A 357 96.540 103.599 123.294 1.00 51.64 C
+ATOM 2755 CD ARG A 357 95.275 104.382 123.579 1.00 51.64 C
+ATOM 2756 NE ARG A 357 95.272 104.913 124.935 1.00 51.64 N
+ATOM 2757 CZ ARG A 357 94.178 105.210 125.622 1.00 51.64 C
+ATOM 2758 NH1 ARG A 357 92.972 105.034 125.110 1.00 51.64 N
+ATOM 2759 NH2 ARG A 357 94.297 105.694 126.854 1.00 51.64 N
+ATOM 2760 N ILE A 358 97.325 101.586 119.265 1.00 51.64 N
+ATOM 2761 CA ILE A 358 97.338 101.557 117.808 1.00 51.64 C
+ATOM 2762 C ILE A 358 95.913 101.775 117.325 1.00 51.64 C
+ATOM 2763 O ILE A 358 95.002 101.037 117.718 1.00 51.64 O
+ATOM 2764 CB ILE A 358 97.900 100.236 117.258 1.00 51.64 C
+ATOM 2765 CG1 ILE A 358 99.415 100.181 117.443 1.00 51.64 C
+ATOM 2766 CG2 ILE A 358 97.553 100.080 115.790 1.00 51.64 C
+ATOM 2767 CD1 ILE A 358 100.037 98.885 116.979 1.00 51.64 C
+ATOM 2768 N LEU A 359 95.720 102.783 116.480 1.00 51.64 N
+ATOM 2769 CA LEU A 359 94.425 103.077 115.879 1.00 51.64 C
+ATOM 2770 C LEU A 359 94.451 102.572 114.442 1.00 51.64 C
+ATOM 2771 O LEU A 359 95.195 103.098 113.609 1.00 51.64 O
+ATOM 2772 CB LEU A 359 94.128 104.574 115.933 1.00 51.64 C
+ATOM 2773 CG LEU A 359 92.668 105.029 115.949 1.00 51.64 C
+ATOM 2774 CD1 LEU A 359 92.564 106.435 116.511 1.00 51.64 C
+ATOM 2775 CD2 LEU A 359 92.059 104.970 114.560 1.00 51.64 C
+ATOM 2776 N MET A 360 93.644 101.556 114.153 1.00 53.05 N
+ATOM 2777 CA MET A 360 93.610 100.989 112.814 1.00 53.05 C
+ATOM 2778 C MET A 360 92.282 100.283 112.600 1.00 53.05 C
+ATOM 2779 O MET A 360 91.812 99.554 113.475 1.00 53.05 O
+ATOM 2780 CB MET A 360 94.769 100.012 112.593 1.00 53.05 C
+ATOM 2781 CG MET A 360 94.857 99.464 111.179 1.00 53.05 C
+ATOM 2782 SD MET A 360 96.051 98.124 111.016 1.00 53.05 S
+ATOM 2783 CE MET A 360 97.254 98.594 112.253 1.00 53.05 C
+ATOM 2784 N CYS A 361 91.684 100.507 111.430 1.00 57.82 N
+ATOM 2785 CA CYS A 361 90.465 99.805 111.030 1.00 57.82 C
+ATOM 2786 C CYS A 361 90.881 98.523 110.313 1.00 57.82 C
+ATOM 2787 O CYS A 361 90.911 98.434 109.085 1.00 57.82 O
+ATOM 2788 CB CYS A 361 89.594 100.699 110.156 1.00 57.82 C
+ATOM 2789 SG CYS A 361 89.538 102.429 110.693 1.00 57.82 S
+ATOM 2790 N THR A 362 91.214 97.513 111.113 1.00 54.69 N
+ATOM 2791 CA THR A 362 91.799 96.290 110.581 1.00 54.69 C
+ATOM 2792 C THR A 362 90.782 95.491 109.777 1.00 54.69 C
+ATOM 2793 O THR A 362 89.612 95.379 110.154 1.00 54.69 O
+ATOM 2794 CB THR A 362 92.352 95.428 111.714 1.00 54.69 C
+ATOM 2795 OG1 THR A 362 93.070 96.255 112.638 1.00 54.69 O
+ATOM 2796 CG2 THR A 362 93.288 94.365 111.167 1.00 54.69 C
+ATOM 2797 N LYS A 363 91.241 94.934 108.661 1.00 55.38 N
+ATOM 2798 CA LYS A 363 90.462 94.024 107.837 1.00 55.38 C
+ATOM 2799 C LYS A 363 91.263 92.747 107.625 1.00 55.38 C
+ATOM 2800 O LYS A 363 92.452 92.672 107.946 1.00 55.38 O
+ATOM 2801 CB LYS A 363 90.095 94.658 106.490 1.00 55.38 C
+ATOM 2802 CG LYS A 363 89.254 95.913 106.603 1.00 55.38 C
+ATOM 2803 CD LYS A 363 89.263 96.701 105.307 1.00 55.38 C
+ATOM 2804 CE LYS A 363 88.392 97.942 105.408 1.00 55.38 C
+ATOM 2805 NZ LYS A 363 87.509 97.907 106.606 1.00 55.38 N
+ATOM 2806 N VAL A 364 90.598 91.731 107.081 1.00 53.34 N
+ATOM 2807 CA VAL A 364 91.233 90.439 106.818 1.00 53.34 C
+ATOM 2808 C VAL A 364 91.865 90.536 105.432 1.00 53.34 C
+ATOM 2809 O VAL A 364 91.254 90.213 104.414 1.00 53.34 O
+ATOM 2810 CB VAL A 364 90.246 89.282 106.939 1.00 53.34 C
+ATOM 2811 CG1 VAL A 364 90.100 88.886 108.393 1.00 53.34 C
+ATOM 2812 CG2 VAL A 364 88.890 89.675 106.368 1.00 53.34 C
+ATOM 2813 N THR A 365 93.117 90.986 105.400 1.00 53.74 N
+ATOM 2814 CA THR A 365 93.828 91.223 104.153 1.00 53.74 C
+ATOM 2815 C THR A 365 95.323 91.143 104.434 1.00 53.74 C
+ATOM 2816 O THR A 365 95.775 91.465 105.536 1.00 53.74 O
+ATOM 2817 CB THR A 365 93.448 92.587 103.554 1.00 53.74 C
+ATOM 2818 OG1 THR A 365 92.054 92.595 103.229 1.00 53.74 O
+ATOM 2819 CG2 THR A 365 94.239 92.884 102.289 1.00 53.74 C
+ATOM 2820 N MET A 366 96.084 90.699 103.429 1.00 53.12 N
+ATOM 2821 CA MET A 366 97.535 90.626 103.567 1.00 53.12 C
+ATOM 2822 C MET A 366 98.146 92.004 103.794 1.00 53.12 C
+ATOM 2823 O MET A 366 99.109 92.147 104.558 1.00 53.12 O
+ATOM 2824 CB MET A 366 98.146 89.970 102.330 1.00 53.12 C
+ATOM 2825 CG MET A 366 99.453 89.247 102.594 1.00 53.12 C
+ATOM 2826 SD MET A 366 100.300 88.770 101.079 1.00 53.12 S
+ATOM 2827 CE MET A 366 101.933 88.400 101.710 1.00 53.12 C
+ATOM 2828 N ASP A 367 97.610 93.029 103.127 1.00 53.82 N
+ATOM 2829 CA ASP A 367 98.126 94.380 103.314 1.00 53.82 C
+ATOM 2830 C ASP A 367 97.972 94.832 104.760 1.00 53.82 C
+ATOM 2831 O ASP A 367 98.901 95.401 105.345 1.00 53.82 O
+ATOM 2832 CB ASP A 367 97.416 95.347 102.369 1.00 53.82 C
+ATOM 2833 CG ASP A 367 97.146 94.737 101.009 1.00 53.82 C
+ATOM 2834 OD1 ASP A 367 97.985 93.942 100.537 1.00 53.82 O
+ATOM 2835 OD2 ASP A 367 96.095 95.053 100.412 1.00 53.82 O
+ATOM 2836 N ASP A 368 96.808 94.574 105.358 1.00 54.21 N
+ATOM 2837 CA ASP A 368 96.622 94.882 106.771 1.00 54.21 C
+ATOM 2838 C ASP A 368 97.499 94.001 107.649 1.00 54.21 C
+ATOM 2839 O ASP A 368 97.962 94.444 108.707 1.00 54.21 O
+ATOM 2840 CB ASP A 368 95.151 94.725 107.147 1.00 54.21 C
+ATOM 2841 CG ASP A 368 94.394 96.035 107.084 1.00 54.21 C
+ATOM 2842 OD1 ASP A 368 93.437 96.209 107.864 1.00 54.21 O
+ATOM 2843 OD2 ASP A 368 94.756 96.891 106.251 1.00 54.21 O
+ATOM 2844 N PHE A 369 97.751 92.764 107.217 1.00 51.64 N
+ATOM 2845 CA PHE A 369 98.642 91.877 107.955 1.00 51.64 C
+ATOM 2846 C PHE A 369 100.049 92.458 108.043 1.00 51.64 C
+ATOM 2847 O PHE A 369 100.699 92.372 109.091 1.00 51.64 O
+ATOM 2848 CB PHE A 369 98.658 90.501 107.288 1.00 51.64 C
+ATOM 2849 CG PHE A 369 99.567 89.508 107.948 1.00 51.64 C
+ATOM 2850 CD1 PHE A 369 99.209 88.902 109.137 1.00 51.64 C
+ATOM 2851 CD2 PHE A 369 100.772 89.165 107.366 1.00 51.64 C
+ATOM 2852 CE1 PHE A 369 100.042 87.982 109.738 1.00 51.64 C
+ATOM 2853 CE2 PHE A 369 101.609 88.246 107.962 1.00 51.64 C
+ATOM 2854 CZ PHE A 369 101.243 87.654 109.149 1.00 51.64 C
+ATOM 2855 N LEU A 370 100.536 93.054 106.953 1.00 51.64 N
+ATOM 2856 CA LEU A 370 101.855 93.681 106.975 1.00 51.64 C
+ATOM 2857 C LEU A 370 101.833 95.026 107.699 1.00 51.64 C
+ATOM 2858 O LEU A 370 102.808 95.395 108.368 1.00 51.64 O
+ATOM 2859 CB LEU A 370 102.374 93.850 105.548 1.00 51.64 C
+ATOM 2860 CG LEU A 370 102.364 92.592 104.677 1.00 51.64 C
+ATOM 2861 CD1 LEU A 370 102.954 92.875 103.308 1.00 51.64 C
+ATOM 2862 CD2 LEU A 370 103.109 91.460 105.357 1.00 51.64 C
+ATOM 2863 N THR A 371 100.736 95.775 107.569 1.00 51.64 N
+ATOM 2864 CA THR A 371 100.631 97.053 108.265 1.00 51.64 C
+ATOM 2865 C THR A 371 100.616 96.864 109.775 1.00 51.64 C
+ATOM 2866 O THR A 371 101.105 97.727 110.514 1.00 51.64 O
+ATOM 2867 CB THR A 371 99.379 97.800 107.809 1.00 51.64 C
+ATOM 2868 OG1 THR A 371 99.261 97.709 106.384 1.00 51.64 O
+ATOM 2869 CG2 THR A 371 99.453 99.265 108.209 1.00 51.64 C
+ATOM 2870 N ALA A 372 100.054 95.751 110.251 1.00 51.64 N
+ATOM 2871 CA ALA A 372 100.111 95.451 111.677 1.00 51.64 C
+ATOM 2872 C ALA A 372 101.553 95.296 112.143 1.00 51.64 C
+ATOM 2873 O ALA A 372 101.929 95.812 113.203 1.00 51.64 O
+ATOM 2874 CB ALA A 372 99.305 94.189 111.982 1.00 51.64 C
+ATOM 2875 N HIS A 373 102.378 94.600 111.357 1.00 51.64 N
+ATOM 2876 CA HIS A 373 103.790 94.461 111.694 1.00 51.64 C
+ATOM 2877 C HIS A 373 104.495 95.811 111.672 1.00 51.64 C
+ATOM 2878 O HIS A 373 105.333 96.098 112.534 1.00 51.64 O
+ATOM 2879 CB HIS A 373 104.465 93.487 110.728 1.00 51.64 C
+ATOM 2880 CG HIS A 373 104.093 92.054 110.955 1.00 51.64 C
+ATOM 2881 ND1 HIS A 373 102.960 91.486 110.416 1.00 51.64 N
+ATOM 2882 CD2 HIS A 373 104.702 91.075 111.664 1.00 51.64 C
+ATOM 2883 CE1 HIS A 373 102.888 90.218 110.779 1.00 51.64 C
+ATOM 2884 NE2 HIS A 373 103.933 89.944 111.538 1.00 51.64 N
+ATOM 2885 N HIS A 374 104.164 96.652 110.691 1.00 51.64 N
+ATOM 2886 CA HIS A 374 104.724 98.003 110.638 1.00 51.64 C
+ATOM 2887 C HIS A 374 104.406 98.789 111.909 1.00 51.64 C
+ATOM 2888 O HIS A 374 105.300 99.364 112.547 1.00 51.64 O
+ATOM 2889 CB HIS A 374 104.182 98.727 109.404 1.00 51.64 C
+ATOM 2890 CG HIS A 374 104.796 100.071 109.155 1.00 51.64 C
+ATOM 2891 ND1 HIS A 374 105.197 100.479 107.902 1.00 51.64 N
+ATOM 2892 CD2 HIS A 374 105.048 101.111 109.986 1.00 51.64 C
+ATOM 2893 CE1 HIS A 374 105.680 101.706 107.974 1.00 51.64 C
+ATOM 2894 NE2 HIS A 374 105.602 102.113 109.227 1.00 51.64 N
+ATOM 2895 N GLU A 375 103.129 98.824 112.291 1.00 51.64 N
+ATOM 2896 CA GLU A 375 102.726 99.619 113.447 1.00 51.64 C
+ATOM 2897 C GLU A 375 103.293 99.046 114.738 1.00 51.64 C
+ATOM 2898 O GLU A 375 103.657 99.796 115.651 1.00 51.64 O
+ATOM 2899 CB GLU A 375 101.204 99.711 113.515 1.00 51.64 C
+ATOM 2900 CG GLU A 375 100.579 100.351 112.288 1.00 51.64 C
+ATOM 2901 CD GLU A 375 101.141 101.726 111.994 1.00 51.64 C
+ATOM 2902 OE1 GLU A 375 101.320 102.514 112.945 1.00 51.64 O
+ATOM 2903 OE2 GLU A 375 101.403 102.020 110.809 1.00 51.64 O
+ATOM 2904 N MET A 376 103.390 97.720 114.834 1.00 51.64 N
+ATOM 2905 CA MET A 376 104.008 97.132 116.014 1.00 51.64 C
+ATOM 2906 C MET A 376 105.506 97.395 116.063 1.00 51.64 C
+ATOM 2907 O MET A 376 106.068 97.516 117.154 1.00 51.64 O
+ATOM 2908 CB MET A 376 103.709 95.637 116.080 1.00 51.64 C
+ATOM 2909 CG MET A 376 104.026 95.021 117.429 1.00 51.64 C
+ATOM 2910 SD MET A 376 102.651 94.133 118.166 1.00 51.64 S
+ATOM 2911 CE MET A 376 102.094 93.150 116.800 1.00 51.64 C
+ATOM 2912 N GLY A 377 106.172 97.495 114.913 1.00 51.64 N
+ATOM 2913 CA GLY A 377 107.555 97.944 114.922 1.00 51.64 C
+ATOM 2914 C GLY A 377 107.682 99.365 115.433 1.00 51.64 C
+ATOM 2915 O GLY A 377 108.593 99.684 116.205 1.00 51.64 O
+ATOM 2916 N HIS A 378 106.757 100.234 115.019 1.00 51.64 N
+ATOM 2917 CA HIS A 378 106.724 101.593 115.554 1.00 51.64 C
+ATOM 2918 C HIS A 378 106.546 101.583 117.068 1.00 51.64 C
+ATOM 2919 O HIS A 378 107.225 102.323 117.791 1.00 51.64 O
+ATOM 2920 CB HIS A 378 105.595 102.384 114.897 1.00 51.64 C
+ATOM 2921 CG HIS A 378 106.030 103.199 113.722 1.00 51.64 C
+ATOM 2922 ND1 HIS A 378 107.255 103.824 113.659 1.00 51.64 N
+ATOM 2923 CD2 HIS A 378 105.403 103.481 112.555 1.00 51.64 C
+ATOM 2924 CE1 HIS A 378 107.362 104.461 112.507 1.00 51.64 C
+ATOM 2925 NE2 HIS A 378 106.252 104.269 111.819 1.00 51.64 N
+ATOM 2926 N ILE A 379 105.638 100.741 117.565 1.00 51.64 N
+ATOM 2927 CA ILE A 379 105.373 100.683 119.000 1.00 51.64 C
+ATOM 2928 C ILE A 379 106.578 100.126 119.750 1.00 51.64 C
+ATOM 2929 O ILE A 379 106.894 100.575 120.857 1.00 51.64 O
+ATOM 2930 CB ILE A 379 104.099 99.864 119.277 1.00 51.64 C
+ATOM 2931 CG1 ILE A 379 102.867 100.604 118.756 1.00 51.64 C
+ATOM 2932 CG2 ILE A 379 103.948 99.588 120.763 1.00 51.64 C
+ATOM 2933 CD1 ILE A 379 102.438 101.755 119.632 1.00 51.64 C
+ATOM 2934 N GLN A 380 107.260 99.135 119.174 1.00 51.64 N
+ATOM 2935 CA GLN A 380 108.463 98.601 119.804 1.00 51.64 C
+ATOM 2936 C GLN A 380 109.551 99.662 119.887 1.00 51.64 C
+ATOM 2937 O GLN A 380 110.246 99.774 120.905 1.00 51.64 O
+ATOM 2938 CB GLN A 380 108.963 97.378 119.037 1.00 51.64 C
+ATOM 2939 CG GLN A 380 108.101 96.138 119.200 1.00 51.64 C
+ATOM 2940 CD GLN A 380 108.408 95.376 120.469 1.00 51.64 C
+ATOM 2941 OE1 GLN A 380 109.376 95.674 121.165 1.00 51.64 O
+ATOM 2942 NE2 GLN A 380 107.584 94.385 120.776 1.00 51.64 N
+ATOM 2943 N TYR A 381 109.711 100.456 118.825 1.00 51.64 N
+ATOM 2944 CA TYR A 381 110.655 101.568 118.876 1.00 51.64 C
+ATOM 2945 C TYR A 381 110.272 102.559 119.968 1.00 51.64 C
+ATOM 2946 O TYR A 381 111.133 103.024 120.724 1.00 51.64 O
+ATOM 2947 CB TYR A 381 110.723 102.261 117.516 1.00 51.64 C
+ATOM 2948 CG TYR A 381 111.998 103.039 117.259 1.00 51.64 C
+ATOM 2949 CD1 TYR A 381 112.929 103.244 118.265 1.00 51.64 C
+ATOM 2950 CD2 TYR A 381 112.263 103.575 116.009 1.00 51.64 C
+ATOM 2951 CE1 TYR A 381 114.085 103.957 118.034 1.00 51.64 C
+ATOM 2952 CE2 TYR A 381 113.419 104.287 115.769 1.00 51.64 C
+ATOM 2953 CZ TYR A 381 114.325 104.476 116.786 1.00 51.64 C
+ATOM 2954 OH TYR A 381 115.480 105.185 116.555 1.00 51.64 O
+ATOM 2955 N ASP A 382 108.982 102.883 120.076 1.00 51.64 N
+ATOM 2956 CA ASP A 382 108.539 103.821 121.105 1.00 51.64 C
+ATOM 2957 C ASP A 382 108.801 103.277 122.504 1.00 51.64 C
+ATOM 2958 O ASP A 382 109.225 104.018 123.397 1.00 51.64 O
+ATOM 2959 CB ASP A 382 107.057 104.140 120.920 1.00 51.64 C
+ATOM 2960 CG ASP A 382 106.807 105.097 119.776 1.00 51.64 C
+ATOM 2961 OD1 ASP A 382 107.780 105.465 119.088 1.00 51.64 O
+ATOM 2962 OD2 ASP A 382 105.639 105.479 119.559 1.00 51.64 O
+ATOM 2963 N MET A 383 108.549 101.985 122.714 1.00 51.64 N
+ATOM 2964 CA MET A 383 108.802 101.362 124.006 1.00 51.64 C
+ATOM 2965 C MET A 383 110.287 101.244 124.308 1.00 51.64 C
+ATOM 2966 O MET A 383 110.661 101.150 125.481 1.00 51.64 O
+ATOM 2967 CB MET A 383 108.165 99.972 124.058 1.00 51.64 C
+ATOM 2968 CG MET A 383 106.648 99.970 124.092 1.00 51.64 C
+ATOM 2969 SD MET A 383 105.952 98.307 124.072 1.00 51.64 S
+ATOM 2970 CE MET A 383 107.213 97.393 124.950 1.00 51.64 C
+ATOM 2971 N ALA A 384 111.136 101.235 123.278 1.00 51.64 N
+ATOM 2972 CA ALA A 384 112.568 101.075 123.501 1.00 51.64 C
+ATOM 2973 C ALA A 384 113.158 102.251 124.271 1.00 51.64 C
+ATOM 2974 O ALA A 384 113.943 102.052 125.205 1.00 51.64 O
+ATOM 2975 CB ALA A 384 113.286 100.893 122.166 1.00 51.64 C
+ATOM 2976 N TYR A 385 112.797 103.482 123.903 1.00 51.64 N
+ATOM 2977 CA TYR A 385 113.402 104.670 124.494 1.00 51.64 C
+ATOM 2978 C TYR A 385 112.481 105.370 125.488 1.00 51.64 C
+ATOM 2979 O TYR A 385 112.558 106.592 125.648 1.00 51.64 O
+ATOM 2980 CB TYR A 385 113.853 105.648 123.407 1.00 51.64 C
+ATOM 2981 CG TYR A 385 112.808 106.029 122.381 1.00 51.64 C
+ATOM 2982 CD1 TYR A 385 111.730 106.837 122.719 1.00 51.64 C
+ATOM 2983 CD2 TYR A 385 112.919 105.610 121.065 1.00 51.64 C
+ATOM 2984 CE1 TYR A 385 110.784 107.194 121.782 1.00 51.64 C
+ATOM 2985 CE2 TYR A 385 111.978 105.966 120.122 1.00 51.64 C
+ATOM 2986 CZ TYR A 385 110.913 106.758 120.486 1.00 51.64 C
+ATOM 2987 OH TYR A 385 109.972 107.112 119.548 1.00 51.64 O
+ATOM 2988 N ALA A 386 111.618 104.619 126.172 1.00 51.64 N
+ATOM 2989 CA ALA A 386 110.733 105.226 127.157 1.00 51.64 C
+ATOM 2990 C ALA A 386 111.488 105.759 128.367 1.00 51.64 C
+ATOM 2991 O ALA A 386 110.948 106.597 129.096 1.00 51.64 O
+ATOM 2992 CB ALA A 386 109.675 104.220 127.606 1.00 51.64 C
+ATOM 2993 N ALA A 387 112.716 105.298 128.597 1.00 51.64 N
+ATOM 2994 CA ALA A 387 113.498 105.721 129.750 1.00 51.64 C
+ATOM 2995 C ALA A 387 114.295 106.994 129.505 1.00 51.64 C
+ATOM 2996 O ALA A 387 114.863 107.541 130.455 1.00 51.64 O
+ATOM 2997 CB ALA A 387 114.452 104.602 130.178 1.00 51.64 C
+ATOM 2998 N GLN A 388 114.358 107.474 128.270 1.00 51.64 N
+ATOM 2999 CA GLN A 388 115.066 108.705 127.971 1.00 51.64 C
+ATOM 3000 C GLN A 388 114.262 109.913 128.439 1.00 51.64 C
+ATOM 3001 O GLN A 388 113.046 109.827 128.626 1.00 51.64 O
+ATOM 3002 CB GLN A 388 115.340 108.803 126.473 1.00 51.64 C
+ATOM 3003 CG GLN A 388 116.259 107.722 125.941 1.00 51.64 C
+ATOM 3004 CD GLN A 388 117.706 107.950 126.321 1.00 51.64 C
+ATOM 3005 OE1 GLN A 388 118.103 109.064 126.659 1.00 51.64 O
+ATOM 3006 NE2 GLN A 388 118.502 106.891 126.277 1.00 51.64 N
+ATOM 3007 N PRO A 389 114.922 111.051 128.651 1.00 51.64 N
+ATOM 3008 CA PRO A 389 114.191 112.282 128.972 1.00 51.64 C
+ATOM 3009 C PRO A 389 113.219 112.658 127.863 1.00 51.64 C
+ATOM 3010 O PRO A 389 113.260 112.135 126.748 1.00 51.64 O
+ATOM 3011 CB PRO A 389 115.302 113.322 129.128 1.00 51.64 C
+ATOM 3012 CG PRO A 389 116.492 112.529 129.526 1.00 51.64 C
+ATOM 3013 CD PRO A 389 116.377 111.225 128.798 1.00 51.64 C
+ATOM 3014 N PHE A 390 112.324 113.593 128.192 1.00 51.64 N
+ATOM 3015 CA PHE A 390 111.201 113.889 127.308 1.00 51.64 C
+ATOM 3016 C PHE A 390 111.666 114.417 125.956 1.00 51.64 C
+ATOM 3017 O PHE A 390 111.143 114.011 124.912 1.00 51.64 O
+ATOM 3018 CB PHE A 390 110.259 114.893 127.969 1.00 51.64 C
+ATOM 3019 CG PHE A 390 109.131 115.330 127.084 1.00 51.64 C
+ATOM 3020 CD1 PHE A 390 108.180 114.424 126.655 1.00 51.64 C
+ATOM 3021 CD2 PHE A 390 109.032 116.643 126.663 1.00 51.64 C
+ATOM 3022 CE1 PHE A 390 107.145 114.821 125.835 1.00 51.64 C
+ATOM 3023 CE2 PHE A 390 107.999 117.045 125.841 1.00 51.64 C
+ATOM 3024 CZ PHE A 390 107.055 116.133 125.428 1.00 51.64 C
+ATOM 3025 N LEU A 391 112.644 115.323 125.952 1.00 51.64 N
+ATOM 3026 CA LEU A 391 113.050 115.959 124.704 1.00 51.64 C
+ATOM 3027 C LEU A 391 113.836 115.025 123.797 1.00 51.64 C
+ATOM 3028 O LEU A 391 113.900 115.267 122.587 1.00 51.64 O
+ATOM 3029 CB LEU A 391 113.871 117.212 124.999 1.00 51.64 C
+ATOM 3030 CG LEU A 391 113.050 118.451 125.353 1.00 51.64 C
+ATOM 3031 CD1 LEU A 391 113.916 119.490 126.039 1.00 51.64 C
+ATOM 3032 CD2 LEU A 391 112.393 119.025 124.112 1.00 51.64 C
+ATOM 3033 N LEU A 392 114.432 113.969 124.344 1.00 51.64 N
+ATOM 3034 CA LEU A 392 115.225 113.028 123.567 1.00 51.64 C
+ATOM 3035 C LEU A 392 114.435 111.803 123.128 1.00 51.64 C
+ATOM 3036 O LEU A 392 115.015 110.895 122.526 1.00 51.64 O
+ATOM 3037 CB LEU A 392 116.452 112.591 124.370 1.00 51.64 C
+ATOM 3038 CG LEU A 392 117.307 113.717 124.950 1.00 51.64 C
+ATOM 3039 CD1 LEU A 392 118.536 113.151 125.638 1.00 51.64 C
+ATOM 3040 CD2 LEU A 392 117.704 114.700 123.865 1.00 51.64 C
+ATOM 3041 N ARG A 393 113.132 111.755 123.409 1.00 51.64 N
+ATOM 3042 CA ARG A 393 112.302 110.598 123.073 1.00 51.64 C
+ATOM 3043 C ARG A 393 111.839 110.727 121.626 1.00 51.64 C
+ATOM 3044 O ARG A 393 110.704 111.105 121.326 1.00 51.64 O
+ATOM 3045 CB ARG A 393 111.124 110.486 124.031 1.00 51.64 C
+ATOM 3046 CG ARG A 393 111.432 109.729 125.306 1.00 51.64 C
+ATOM 3047 CD ARG A 393 110.169 109.168 125.931 1.00 51.64 C
+ATOM 3048 NE ARG A 393 109.435 110.175 126.685 1.00 51.64 N
+ATOM 3049 CZ ARG A 393 109.527 110.344 127.996 1.00 51.64 C
+ATOM 3050 NH1 ARG A 393 110.326 109.592 128.735 1.00 51.64 N
+ATOM 3051 NH2 ARG A 393 108.800 111.290 128.581 1.00 51.64 N
+ATOM 3052 N ASN A 394 112.745 110.399 120.712 1.00 51.64 N
+ATOM 3053 CA ASN A 394 112.464 110.437 119.284 1.00 51.64 C
+ATOM 3054 C ASN A 394 113.498 109.569 118.580 1.00 51.64 C
+ATOM 3055 O ASN A 394 114.389 108.997 119.211 1.00 51.64 O
+ATOM 3056 CB ASN A 394 112.479 111.873 118.755 1.00 51.64 C
+ATOM 3057 CG ASN A 394 111.226 112.220 117.981 1.00 51.64 C
+ATOM 3058 OD1 ASN A 394 110.742 111.429 117.172 1.00 51.64 O
+ATOM 3059 ND2 ASN A 394 110.693 113.411 118.223 1.00 51.64 N
+ATOM 3060 N GLY A 395 113.371 109.473 117.262 1.00 51.64 N
+ATOM 3061 CA GLY A 395 114.349 108.752 116.477 1.00 51.64 C
+ATOM 3062 C GLY A 395 115.672 109.491 116.399 1.00 51.64 C
+ATOM 3063 O GLY A 395 115.786 110.672 116.729 1.00 51.64 O
+ATOM 3064 N ALA A 396 116.699 108.767 115.947 1.00 51.64 N
+ATOM 3065 CA ALA A 396 118.025 109.365 115.823 1.00 51.64 C
+ATOM 3066 C ALA A 396 118.012 110.530 114.843 1.00 51.64 C
+ATOM 3067 O ALA A 396 118.646 111.564 115.086 1.00 51.64 O
+ATOM 3068 CB ALA A 396 119.041 108.308 115.394 1.00 51.64 C
+ATOM 3069 N ASN A 397 117.300 110.382 113.732 1.00 51.64 N
+ATOM 3070 CA ASN A 397 117.053 111.481 112.811 1.00 51.64 C
+ATOM 3071 C ASN A 397 115.666 111.283 112.207 1.00 51.64 C
+ATOM 3072 O ASN A 397 114.892 110.434 112.657 1.00 51.64 O
+ATOM 3073 CB ASN A 397 118.196 111.591 111.787 1.00 51.64 C
+ATOM 3074 CG ASN A 397 118.179 110.491 110.730 1.00 51.64 C
+ATOM 3075 OD1 ASN A 397 117.135 110.098 110.214 1.00 51.64 O
+ATOM 3076 ND2 ASN A 397 119.363 109.991 110.404 1.00 51.64 N
+ATOM 3077 N GLU A 398 115.351 112.066 111.181 1.00 51.64 N
+ATOM 3078 CA GLU A 398 114.022 112.047 110.584 1.00 51.64 C
+ATOM 3079 C GLU A 398 113.788 110.843 109.679 1.00 51.64 C
+ATOM 3080 O GLU A 398 112.730 110.764 109.047 1.00 51.64 O
+ATOM 3081 CB GLU A 398 113.782 113.337 109.796 1.00 51.64 C
+ATOM 3082 CG GLU A 398 114.886 113.683 108.813 1.00 51.64 C
+ATOM 3083 CD GLU A 398 114.549 114.889 107.961 1.00 51.64 C
+ATOM 3084 OE1 GLU A 398 114.027 115.881 108.512 1.00 51.64 O
+ATOM 3085 OE2 GLU A 398 114.807 114.849 106.741 1.00 51.64 O
+ATOM 3086 N GLY A 399 114.733 109.912 109.599 1.00 51.64 N
+ATOM 3087 CA GLY A 399 114.570 108.759 108.737 1.00 51.64 C
+ATOM 3088 C GLY A 399 114.868 107.439 109.414 1.00 51.64 C
+ATOM 3089 O GLY A 399 115.392 106.517 108.782 1.00 51.64 O
+ATOM 3090 N PHE A 400 114.541 107.330 110.699 1.00 51.64 N
+ATOM 3091 CA PHE A 400 114.818 106.128 111.474 1.00 51.64 C
+ATOM 3092 C PHE A 400 113.573 105.329 111.827 1.00 51.64 C
+ATOM 3093 O PHE A 400 113.611 104.097 111.791 1.00 51.64 O
+ATOM 3094 CB PHE A 400 115.560 106.494 112.763 1.00 51.64 C
+ATOM 3095 CG PHE A 400 117.050 106.325 112.676 1.00 51.64 C
+ATOM 3096 CD1 PHE A 400 117.790 107.060 111.768 1.00 51.64 C
+ATOM 3097 CD2 PHE A 400 117.709 105.434 113.502 1.00 51.64 C
+ATOM 3098 CE1 PHE A 400 119.157 106.909 111.688 1.00 51.64 C
+ATOM 3099 CE2 PHE A 400 119.077 105.279 113.424 1.00 51.64 C
+ATOM 3100 CZ PHE A 400 119.801 106.017 112.516 1.00 51.64 C
+ATOM 3101 N HIS A 401 112.471 105.997 112.177 1.00 51.64 N
+ATOM 3102 CA HIS A 401 111.247 105.286 112.538 1.00 51.64 C
+ATOM 3103 C HIS A 401 110.704 104.488 111.358 1.00 51.64 C
+ATOM 3104 O HIS A 401 110.440 103.280 111.467 1.00 51.64 O
+ATOM 3105 CB HIS A 401 110.198 106.283 113.031 1.00 51.64 C
+ATOM 3106 CG HIS A 401 110.050 106.325 114.519 1.00 51.64 C
+ATOM 3107 ND1 HIS A 401 109.295 105.409 115.216 1.00 51.64 N
+ATOM 3108 CD2 HIS A 401 110.547 107.182 115.441 1.00 51.64 C
+ATOM 3109 CE1 HIS A 401 109.339 105.694 116.505 1.00 51.64 C
+ATOM 3110 NE2 HIS A 401 110.092 106.766 116.668 1.00 51.64 N
+ATOM 3111 N GLU A 402 110.539 105.152 110.214 1.00 51.64 N
+ATOM 3112 CA GLU A 402 110.024 104.471 109.035 1.00 51.64 C
+ATOM 3113 C GLU A 402 110.960 103.362 108.579 1.00 51.64 C
+ATOM 3114 O GLU A 402 110.498 102.351 108.044 1.00 51.64 O
+ATOM 3115 CB GLU A 402 109.791 105.474 107.907 1.00 51.64 C
+ATOM 3116 CG GLU A 402 108.496 106.260 108.029 1.00 51.64 C
+ATOM 3117 CD GLU A 402 107.270 105.405 107.794 1.00 51.64 C
+ATOM 3118 OE1 GLU A 402 107.162 104.808 106.702 1.00 51.64 O
+ATOM 3119 OE2 GLU A 402 106.413 105.331 108.701 1.00 51.64 O
+ATOM 3120 N ALA A 403 112.268 103.526 108.785 1.00 51.64 N
+ATOM 3121 CA ALA A 403 113.203 102.459 108.444 1.00 51.64 C
+ATOM 3122 C ALA A 403 112.931 101.208 109.266 1.00 51.64 C
+ATOM 3123 O ALA A 403 112.925 100.090 108.734 1.00 51.64 O
+ATOM 3124 CB ALA A 403 114.638 102.936 108.653 1.00 51.64 C
+ATOM 3125 N VAL A 404 112.692 101.380 110.567 1.00 51.64 N
+ATOM 3126 CA VAL A 404 112.343 100.249 111.420 1.00 51.64 C
+ATOM 3127 C VAL A 404 111.044 99.616 110.945 1.00 51.64 C
+ATOM 3128 O VAL A 404 110.919 98.386 110.895 1.00 51.64 O
+ATOM 3129 CB VAL A 404 112.256 100.696 112.890 1.00 51.64 C
+ATOM 3130 CG1 VAL A 404 111.798 99.546 113.775 1.00 51.64 C
+ATOM 3131 CG2 VAL A 404 113.598 101.226 113.354 1.00 51.64 C
+ATOM 3132 N GLY A 405 110.063 100.443 110.578 1.00 51.64 N
+ATOM 3133 CA GLY A 405 108.812 99.897 110.072 1.00 51.64 C
+ATOM 3134 C GLY A 405 109.000 99.038 108.834 1.00 51.64 C
+ATOM 3135 O GLY A 405 108.472 97.924 108.746 1.00 51.64 O
+ATOM 3136 N GLU A 406 109.766 99.541 107.860 1.00 51.64 N
+ATOM 3137 CA GLU A 406 109.986 98.777 106.634 1.00 51.64 C
+ATOM 3138 C GLU A 406 110.761 97.493 106.896 1.00 51.64 C
+ATOM 3139 O GLU A 406 110.431 96.444 106.332 1.00 51.64 O
+ATOM 3140 CB GLU A 406 110.713 99.612 105.578 1.00 51.64 C
+ATOM 3141 CG GLU A 406 110.224 101.031 105.399 1.00 51.64 C
+ATOM 3142 CD GLU A 406 108.720 101.127 105.313 1.00 51.64 C
+ATOM 3143 OE1 GLU A 406 108.098 101.539 106.312 1.00 51.64 O
+ATOM 3144 OE2 GLU A 406 108.157 100.789 104.250 1.00 51.64 O
+ATOM 3145 N ILE A 407 111.811 97.550 107.720 1.00 51.64 N
+ATOM 3146 CA ILE A 407 112.579 96.330 107.951 1.00 51.64 C
+ATOM 3147 C ILE A 407 111.763 95.319 108.744 1.00 51.64 C
+ATOM 3148 O ILE A 407 111.960 94.107 108.599 1.00 51.64 O
+ATOM 3149 CB ILE A 407 113.929 96.630 108.631 1.00 51.64 C
+ATOM 3150 CG1 ILE A 407 113.747 96.945 110.117 1.00 51.64 C
+ATOM 3151 CG2 ILE A 407 114.679 97.725 107.888 1.00 51.64 C
+ATOM 3152 CD1 ILE A 407 114.830 96.370 110.992 1.00 51.64 C
+ATOM 3153 N MET A 408 110.835 95.782 109.584 1.00 51.64 N
+ATOM 3154 CA MET A 408 109.994 94.847 110.318 1.00 51.64 C
+ATOM 3155 C MET A 408 108.921 94.241 109.425 1.00 51.64 C
+ATOM 3156 O MET A 408 108.519 93.093 109.639 1.00 51.64 O
+ATOM 3157 CB MET A 408 109.352 95.545 111.517 1.00 51.64 C
+ATOM 3158 CG MET A 408 110.220 95.691 112.785 1.00 51.64 C
+ATOM 3159 SD MET A 408 111.624 94.611 113.196 1.00 51.64 S
+ATOM 3160 CE MET A 408 111.063 92.951 112.818 1.00 51.64 C
+ATOM 3161 N SER A 409 108.446 94.991 108.429 1.00 51.64 N
+ATOM 3162 CA SER A 409 107.444 94.463 107.511 1.00 51.64 C
+ATOM 3163 C SER A 409 108.037 93.590 106.412 1.00 51.64 C
+ATOM 3164 O SER A 409 107.326 92.737 105.871 1.00 51.64 O
+ATOM 3165 CB SER A 409 106.656 95.610 106.874 1.00 51.64 C
+ATOM 3166 OG SER A 409 105.798 95.132 105.854 1.00 51.64 O
+ATOM 3167 N LEU A 410 109.310 93.789 106.061 1.00 51.64 N
+ATOM 3168 CA LEU A 410 109.905 93.028 104.964 1.00 51.64 C
+ATOM 3169 C LEU A 410 109.963 91.539 105.279 1.00 51.64 C
+ATOM 3170 O LEU A 410 109.651 90.704 104.422 1.00 51.64 O
+ATOM 3171 CB LEU A 410 111.305 93.558 104.657 1.00 51.64 C
+ATOM 3172 CG LEU A 410 111.422 94.660 103.605 1.00 51.64 C
+ATOM 3173 CD1 LEU A 410 112.841 95.197 103.557 1.00 51.64 C
+ATOM 3174 CD2 LEU A 410 110.997 94.145 102.243 1.00 51.64 C
+ATOM 3175 N SER A 411 110.364 91.185 106.501 1.00 51.64 N
+ATOM 3176 CA SER A 411 110.500 89.781 106.865 1.00 51.64 C
+ATOM 3177 C SER A 411 109.163 89.057 106.920 1.00 51.64 C
+ATOM 3178 O SER A 411 109.132 87.830 106.787 1.00 51.64 O
+ATOM 3179 CB SER A 411 111.211 89.655 108.212 1.00 51.64 C
+ATOM 3180 OG SER A 411 112.397 90.429 108.236 1.00 51.64 O
+ATOM 3181 N ALA A 412 108.060 89.783 107.110 1.00 51.64 N
+ATOM 3182 CA ALA A 412 106.758 89.142 107.229 1.00 51.64 C
+ATOM 3183 C ALA A 412 106.215 88.663 105.890 1.00 51.64 C
+ATOM 3184 O ALA A 412 105.341 87.790 105.871 1.00 51.64 O
+ATOM 3185 CB ALA A 412 105.761 90.097 107.882 1.00 51.64 C
+ATOM 3186 N ALA A 413 106.703 89.205 104.779 1.00 51.64 N
+ATOM 3187 CA ALA A 413 106.203 88.848 103.458 1.00 51.64 C
+ATOM 3188 C ALA A 413 106.988 87.721 102.802 1.00 51.64 C
+ATOM 3189 O ALA A 413 106.668 87.344 101.670 1.00 51.64 O
+ATOM 3190 CB ALA A 413 106.209 90.076 102.542 1.00 51.64 C
+ATOM 3191 N THR A 414 108.001 87.181 103.472 1.00 51.64 N
+ATOM 3192 CA THR A 414 108.781 86.100 102.890 1.00 51.64 C
+ATOM 3193 C THR A 414 107.950 84.820 102.831 1.00 51.64 C
+ATOM 3194 O THR A 414 107.203 84.522 103.768 1.00 51.64 O
+ATOM 3195 CB THR A 414 110.051 85.857 103.700 1.00 51.64 C
+ATOM 3196 OG1 THR A 414 109.702 85.512 105.045 1.00 51.64 O
+ATOM 3197 CG2 THR A 414 110.912 87.106 103.712 1.00 51.64 C
+ATOM 3198 N PRO A 415 108.046 84.058 101.741 1.00 51.64 N
+ATOM 3199 CA PRO A 415 107.260 82.819 101.634 1.00 51.64 C
+ATOM 3200 C PRO A 415 107.470 81.844 102.779 1.00 51.64 C
+ATOM 3201 O PRO A 415 106.509 81.185 103.194 1.00 51.64 O
+ATOM 3202 CB PRO A 415 107.731 82.215 100.303 1.00 51.64 C
+ATOM 3203 CG PRO A 415 108.466 83.297 99.582 1.00 51.64 C
+ATOM 3204 CD PRO A 415 108.541 84.518 100.435 1.00 51.64 C
+ATOM 3205 N LYS A 416 108.691 81.719 103.303 1.00 51.64 N
+ATOM 3206 CA LYS A 416 108.916 80.776 104.392 1.00 51.64 C
+ATOM 3207 C LYS A 416 108.211 81.197 105.675 1.00 51.64 C
+ATOM 3208 O LYS A 416 107.719 80.336 106.413 1.00 51.64 O
+ATOM 3209 CB LYS A 416 110.410 80.599 104.652 1.00 51.64 C
+ATOM 3210 CG LYS A 416 111.198 81.884 104.687 1.00 51.64 C
+ATOM 3211 CD LYS A 416 112.662 81.599 104.947 1.00 51.64 C
+ATOM 3212 CE LYS A 416 113.478 81.838 103.698 1.00 51.64 C
+ATOM 3213 NZ LYS A 416 113.592 83.289 103.433 1.00 51.64 N
+ATOM 3214 N HIS A 417 108.159 82.498 105.965 1.00 51.64 N
+ATOM 3215 CA HIS A 417 107.421 82.954 107.138 1.00 51.64 C
+ATOM 3216 C HIS A 417 105.936 82.641 107.007 1.00 51.64 C
+ATOM 3217 O HIS A 417 105.300 82.196 107.970 1.00 51.64 O
+ATOM 3218 CB HIS A 417 107.636 84.451 107.352 1.00 51.64 C
+ATOM 3219 CG HIS A 417 107.251 84.926 108.717 1.00 51.64 C
+ATOM 3220 ND1 HIS A 417 106.070 85.589 108.968 1.00 51.64 N
+ATOM 3221 CD2 HIS A 417 107.891 84.835 109.906 1.00 51.64 C
+ATOM 3222 CE1 HIS A 417 105.998 85.885 110.253 1.00 51.64 C
+ATOM 3223 NE2 HIS A 417 107.091 85.439 110.844 1.00 51.64 N
+ATOM 3224 N LEU A 418 105.366 82.866 105.822 1.00 51.64 N
+ATOM 3225 CA LEU A 418 103.969 82.527 105.588 1.00 51.64 C
+ATOM 3226 C LEU A 418 103.730 81.024 105.617 1.00 51.64 C
+ATOM 3227 O LEU A 418 102.623 80.590 105.951 1.00 51.64 O
+ATOM 3228 CB LEU A 418 103.506 83.107 104.252 1.00 51.64 C
+ATOM 3229 CG LEU A 418 103.700 84.614 104.082 1.00 51.64 C
+ATOM 3230 CD1 LEU A 418 103.698 84.993 102.613 1.00 51.64 C
+ATOM 3231 CD2 LEU A 418 102.637 85.386 104.835 1.00 51.64 C
+ATOM 3232 N LYS A 419 104.739 80.226 105.273 1.00 51.64 N
+ATOM 3233 CA LYS A 419 104.645 78.776 105.370 1.00 51.64 C
+ATOM 3234 C LYS A 419 104.746 78.280 106.804 1.00 51.64 C
+ATOM 3235 O LYS A 419 104.170 77.238 107.134 1.00 51.64 O
+ATOM 3236 CB LYS A 419 105.743 78.123 104.528 1.00 51.64 C
+ATOM 3237 CG LYS A 419 105.229 77.349 103.328 1.00 51.64 C
+ATOM 3238 CD LYS A 419 106.244 77.350 102.198 1.00 51.64 C
+ATOM 3239 CE LYS A 419 107.195 76.174 102.313 1.00 51.64 C
+ATOM 3240 NZ LYS A 419 107.543 75.617 100.979 1.00 51.64 N
+ATOM 3241 N SER A 420 105.471 79.001 107.659 1.00 51.64 N
+ATOM 3242 CA SER A 420 105.650 78.570 109.039 1.00 51.64 C
+ATOM 3243 C SER A 420 104.409 78.804 109.887 1.00 51.64 C
+ATOM 3244 O SER A 420 104.159 78.045 110.830 1.00 51.64 O
+ATOM 3245 CB SER A 420 106.846 79.288 109.662 1.00 51.64 C
+ATOM 3246 OG SER A 420 106.420 80.337 110.512 1.00 51.64 O
+ATOM 3247 N ILE A 421 103.624 79.839 109.579 1.00 51.64 N
+ATOM 3248 CA ILE A 421 102.448 80.175 110.372 1.00 51.64 C
+ATOM 3249 C ILE A 421 101.165 79.604 109.789 1.00 51.64 C
+ATOM 3250 O ILE A 421 100.088 79.815 110.360 1.00 51.64 O
+ATOM 3251 CB ILE A 421 102.327 81.700 110.557 1.00 51.64 C
+ATOM 3252 CG1 ILE A 421 102.272 82.407 109.205 1.00 51.64 C
+ATOM 3253 CG2 ILE A 421 103.481 82.227 111.392 1.00 51.64 C
+ATOM 3254 CD1 ILE A 421 101.880 83.856 109.303 1.00 51.64 C
+ATOM 3255 N GLY A 422 101.244 78.889 108.671 1.00 51.98 N
+ATOM 3256 CA GLY A 422 100.133 78.100 108.189 1.00 51.98 C
+ATOM 3257 C GLY A 422 99.299 78.691 107.075 1.00 51.98 C
+ATOM 3258 O GLY A 422 98.289 78.083 106.703 1.00 51.98 O
+ATOM 3259 N LEU A 423 99.676 79.842 106.528 1.00 52.98 N
+ATOM 3260 CA LEU A 423 98.904 80.443 105.449 1.00 52.98 C
+ATOM 3261 C LEU A 423 99.375 80.017 104.065 1.00 52.98 C
+ATOM 3262 O LEU A 423 98.811 80.478 103.067 1.00 52.98 O
+ATOM 3263 CB LEU A 423 98.932 81.970 105.554 1.00 52.98 C
+ATOM 3264 CG LEU A 423 98.545 82.570 106.904 1.00 52.98 C
+ATOM 3265 CD1 LEU A 423 99.144 83.953 107.059 1.00 52.98 C
+ATOM 3266 CD2 LEU A 423 97.036 82.620 107.053 1.00 52.98 C
+ATOM 3267 N LEU A 424 100.385 79.158 103.975 1.00 54.79 N
+ATOM 3268 CA LEU A 424 100.840 78.615 102.705 1.00 54.79 C
+ATOM 3269 C LEU A 424 100.979 77.106 102.826 1.00 54.79 C
+ATOM 3270 O LEU A 424 101.320 76.582 103.890 1.00 54.79 O
+ATOM 3271 CB LEU A 424 102.173 79.230 102.270 1.00 54.79 C
+ATOM 3272 CG LEU A 424 102.093 80.429 101.325 1.00 54.79 C
+ATOM 3273 CD1 LEU A 424 103.468 80.756 100.772 1.00 54.79 C
+ATOM 3274 CD2 LEU A 424 101.108 80.164 100.201 1.00 54.79 C
+ATOM 3275 N SER A 425 100.706 76.413 101.727 1.00 58.22 N
+ATOM 3276 CA SER A 425 100.762 74.960 101.740 1.00 58.22 C
+ATOM 3277 C SER A 425 102.198 74.490 101.956 1.00 58.22 C
+ATOM 3278 O SER A 425 103.137 75.096 101.431 1.00 58.22 O
+ATOM 3279 CB SER A 425 100.216 74.392 100.432 1.00 58.22 C
+ATOM 3280 OG SER A 425 101.199 74.427 99.413 1.00 58.22 O
+ATOM 3281 N PRO A 426 102.403 73.418 102.728 1.00 58.88 N
+ATOM 3282 CA PRO A 426 103.772 72.924 102.956 1.00 58.88 C
+ATOM 3283 C PRO A 426 104.454 72.409 101.700 1.00 58.88 C
+ATOM 3284 O PRO A 426 105.685 72.282 101.698 1.00 58.88 O
+ATOM 3285 CB PRO A 426 103.592 71.793 103.980 1.00 58.88 C
+ATOM 3286 CG PRO A 426 102.148 71.689 104.273 1.00 58.88 C
+ATOM 3287 CD PRO A 426 101.376 72.678 103.478 1.00 58.88 C
+ATOM 3288 N ASP A 427 103.707 72.113 100.643 1.00 62.01 N
+ATOM 3289 CA ASP A 427 104.254 71.601 99.394 1.00 62.01 C
+ATOM 3290 C ASP A 427 104.182 72.659 98.301 1.00 62.01 C
+ATOM 3291 O ASP A 427 103.896 72.365 97.139 1.00 62.01 O
+ATOM 3292 CB ASP A 427 103.530 70.328 98.964 1.00 62.01 C
+ATOM 3293 CG ASP A 427 103.602 69.237 100.013 1.00 62.01 C
+ATOM 3294 OD1 ASP A 427 104.664 69.095 100.654 1.00 62.01 O
+ATOM 3295 OD2 ASP A 427 102.595 68.520 100.197 1.00 62.01 O
+ATOM 3296 N PHE A 428 104.441 73.910 98.668 1.00 59.56 N
+ATOM 3297 CA PHE A 428 104.428 75.036 97.741 1.00 59.56 C
+ATOM 3298 C PHE A 428 105.869 75.366 97.373 1.00 59.56 C
+ATOM 3299 O PHE A 428 106.617 75.906 98.195 1.00 59.56 O
+ATOM 3300 CB PHE A 428 103.731 76.243 98.362 1.00 59.56 C
+ATOM 3301 CG PHE A 428 103.731 77.458 97.485 1.00 59.56 C
+ATOM 3302 CD1 PHE A 428 104.579 78.516 97.752 1.00 59.56 C
+ATOM 3303 CD2 PHE A 428 102.877 77.547 96.401 1.00 59.56 C
+ATOM 3304 CE1 PHE A 428 104.582 79.636 96.949 1.00 59.56 C
+ATOM 3305 CE2 PHE A 428 102.874 78.667 95.595 1.00 59.56 C
+ATOM 3306 CZ PHE A 428 103.727 79.713 95.870 1.00 59.56 C
+ATOM 3307 N GLN A 429 106.255 75.043 96.143 1.00 60.28 N
+ATOM 3308 CA GLN A 429 107.603 75.307 95.663 1.00 60.28 C
+ATOM 3309 C GLN A 429 107.689 76.712 95.084 1.00 60.28 C
+ATOM 3310 O GLN A 429 106.805 77.148 94.342 1.00 60.28 O
+ATOM 3311 CB GLN A 429 108.011 74.279 94.607 1.00 60.28 C
+ATOM 3312 CG GLN A 429 107.959 72.839 95.090 1.00 60.28 C
+ATOM 3313 CD GLN A 429 108.926 72.570 96.226 1.00 60.28 C
+ATOM 3314 OE1 GLN A 429 110.016 73.139 96.278 1.00 60.28 O
+ATOM 3315 NE2 GLN A 429 108.530 71.697 97.146 1.00 60.28 N
+ATOM 3316 N GLU A 430 108.764 77.417 95.428 1.00 58.38 N
+ATOM 3317 CA GLU A 430 108.970 78.788 94.982 1.00 58.38 C
+ATOM 3318 C GLU A 430 109.810 78.788 93.712 1.00 58.38 C
+ATOM 3319 O GLU A 430 110.955 78.326 93.720 1.00 58.38 O
+ATOM 3320 CB GLU A 430 109.650 79.614 96.073 1.00 58.38 C
+ATOM 3321 CG GLU A 430 109.399 79.109 97.482 1.00 58.38 C
+ATOM 3322 CD GLU A 430 110.175 79.886 98.525 1.00 58.38 C
+ATOM 3323 OE1 GLU A 430 111.076 80.661 98.142 1.00 58.38 O
+ATOM 3324 OE2 GLU A 430 109.884 79.723 99.729 1.00 58.38 O
+ATOM 3325 N ASP A 431 109.243 79.303 92.629 1.00 56.43 N
+ATOM 3326 CA ASP A 431 109.964 79.434 91.375 1.00 56.43 C
+ATOM 3327 C ASP A 431 110.719 80.757 91.339 1.00 56.43 C
+ATOM 3328 O ASP A 431 110.405 81.701 92.067 1.00 56.43 O
+ATOM 3329 CB ASP A 431 109.008 79.344 90.187 1.00 56.43 C
+ATOM 3330 CG ASP A 431 107.785 80.221 90.358 1.00 56.43 C
+ATOM 3331 OD1 ASP A 431 106.936 79.900 91.216 1.00 56.43 O
+ATOM 3332 OD2 ASP A 431 107.676 81.236 89.639 1.00 56.43 O
+ATOM 3333 N ASN A 432 111.730 80.817 90.473 1.00 56.53 N
+ATOM 3334 CA ASN A 432 112.521 82.032 90.339 1.00 56.53 C
+ATOM 3335 C ASN A 432 111.813 83.115 89.535 1.00 56.53 C
+ATOM 3336 O ASN A 432 112.282 84.259 89.524 1.00 56.53 O
+ATOM 3337 CB ASN A 432 113.876 81.710 89.703 1.00 56.53 C
+ATOM 3338 CG ASN A 432 113.745 81.005 88.371 1.00 56.53 C
+ATOM 3339 OD1 ASN A 432 112.677 80.506 88.020 1.00 56.53 O
+ATOM 3340 ND2 ASN A 432 114.839 80.962 87.620 1.00 56.53 N
+ATOM 3341 N GLU A 433 110.705 82.789 88.868 1.00 53.77 N
+ATOM 3342 CA GLU A 433 109.933 83.811 88.170 1.00 53.77 C
+ATOM 3343 C GLU A 433 109.178 84.699 89.152 1.00 53.77 C
+ATOM 3344 O GLU A 433 109.135 85.927 88.988 1.00 53.77 O
+ATOM 3345 CB GLU A 433 108.967 83.150 87.191 1.00 53.77 C
+ATOM 3346 CG GLU A 433 109.650 82.333 86.111 1.00 53.77 C
+ATOM 3347 CD GLU A 433 108.708 81.946 84.990 1.00 53.77 C
+ATOM 3348 OE1 GLU A 433 107.549 82.411 84.998 1.00 53.77 O
+ATOM 3349 OE2 GLU A 433 109.126 81.177 84.100 1.00 53.77 O
+ATOM 3350 N THR A 434 108.576 84.095 90.179 1.00 51.64 N
+ATOM 3351 CA THR A 434 107.886 84.878 91.198 1.00 51.64 C
+ATOM 3352 C THR A 434 108.850 85.794 91.938 1.00 51.64 C
+ATOM 3353 O THR A 434 108.466 86.892 92.356 1.00 51.64 O
+ATOM 3354 CB THR A 434 107.172 83.949 92.179 1.00 51.64 C
+ATOM 3355 OG1 THR A 434 106.483 82.925 91.452 1.00 51.64 O
+ATOM 3356 CG2 THR A 434 106.167 84.725 93.017 1.00 51.64 C
+ATOM 3357 N GLU A 435 110.103 85.367 92.100 1.00 51.64 N
+ATOM 3358 CA GLU A 435 111.107 86.238 92.698 1.00 51.64 C
+ATOM 3359 C GLU A 435 111.330 87.481 91.845 1.00 51.64 C
+ATOM 3360 O GLU A 435 111.427 88.596 92.371 1.00 51.64 O
+ATOM 3361 CB GLU A 435 112.414 85.473 92.890 1.00 51.64 C
+ATOM 3362 CG GLU A 435 112.259 84.174 93.661 1.00 51.64 C
+ATOM 3363 CD GLU A 435 113.516 83.328 93.637 1.00 51.64 C
+ATOM 3364 OE1 GLU A 435 114.579 83.850 93.240 1.00 51.64 O
+ATOM 3365 OE2 GLU A 435 113.442 82.140 94.016 1.00 51.64 O
+ATOM 3366 N ILE A 436 111.401 87.308 90.523 1.00 51.64 N
+ATOM 3367 CA ILE A 436 111.561 88.450 89.627 1.00 51.64 C
+ATOM 3368 C ILE A 436 110.344 89.362 89.704 1.00 51.64 C
+ATOM 3369 O ILE A 436 110.472 90.593 89.707 1.00 51.64 O
+ATOM 3370 CB ILE A 436 111.823 87.968 88.188 1.00 51.64 C
+ATOM 3371 CG1 ILE A 436 113.143 87.204 88.116 1.00 51.64 C
+ATOM 3372 CG2 ILE A 436 111.848 89.138 87.225 1.00 51.64 C
+ATOM 3373 CD1 ILE A 436 114.342 88.025 88.524 1.00 51.64 C
+ATOM 3374 N ASN A 437 109.146 88.776 89.764 1.00 51.64 N
+ATOM 3375 CA ASN A 437 107.934 89.585 89.874 1.00 51.64 C
+ATOM 3376 C ASN A 437 107.945 90.417 91.152 1.00 51.64 C
+ATOM 3377 O ASN A 437 107.648 91.620 91.134 1.00 51.64 O
+ATOM 3378 CB ASN A 437 106.700 88.683 89.832 1.00 51.64 C
+ATOM 3379 CG ASN A 437 106.278 88.333 88.421 1.00 51.64 C
+ATOM 3380 OD1 ASN A 437 105.498 89.049 87.799 1.00 51.64 O
+ATOM 3381 ND2 ASN A 437 106.790 87.223 87.909 1.00 51.64 N
+ATOM 3382 N PHE A 438 108.299 89.789 92.273 1.00 51.64 N
+ATOM 3383 CA PHE A 438 108.350 90.494 93.549 1.00 51.64 C
+ATOM 3384 C PHE A 438 109.401 91.597 93.529 1.00 51.64 C
+ATOM 3385 O PHE A 438 109.171 92.698 94.047 1.00 51.64 O
+ATOM 3386 CB PHE A 438 108.629 89.493 94.671 1.00 51.64 C
+ATOM 3387 CG PHE A 438 108.823 90.120 96.017 1.00 51.64 C
+ATOM 3388 CD1 PHE A 438 107.742 90.588 96.739 1.00 51.64 C
+ATOM 3389 CD2 PHE A 438 110.085 90.228 96.567 1.00 51.64 C
+ATOM 3390 CE1 PHE A 438 107.919 91.159 97.980 1.00 51.64 C
+ATOM 3391 CE2 PHE A 438 110.267 90.800 97.807 1.00 51.64 C
+ATOM 3392 CZ PHE A 438 109.183 91.264 98.514 1.00 51.64 C
+ATOM 3393 N LEU A 439 110.562 91.320 92.933 1.00 51.64 N
+ATOM 3394 CA LEU A 439 111.621 92.321 92.877 1.00 51.64 C
+ATOM 3395 C LEU A 439 111.220 93.505 92.007 1.00 51.64 C
+ATOM 3396 O LEU A 439 111.528 94.654 92.337 1.00 51.64 O
+ATOM 3397 CB LEU A 439 112.913 91.683 92.374 1.00 51.64 C
+ATOM 3398 CG LEU A 439 113.634 90.807 93.401 1.00 51.64 C
+ATOM 3399 CD1 LEU A 439 114.909 90.226 92.818 1.00 51.64 C
+ATOM 3400 CD2 LEU A 439 113.926 91.593 94.665 1.00 51.64 C
+ATOM 3401 N LEU A 440 110.531 93.250 90.893 1.00 51.64 N
+ATOM 3402 CA LEU A 440 110.042 94.347 90.063 1.00 51.64 C
+ATOM 3403 C LEU A 440 108.999 95.172 90.805 1.00 51.64 C
+ATOM 3404 O LEU A 440 108.992 96.407 90.709 1.00 51.64 O
+ATOM 3405 CB LEU A 440 109.474 93.799 88.754 1.00 51.64 C
+ATOM 3406 CG LEU A 440 109.552 94.692 87.513 1.00 51.64 C
+ATOM 3407 CD1 LEU A 440 108.460 95.747 87.514 1.00 51.64 C
+ATOM 3408 CD2 LEU A 440 110.920 95.342 87.408 1.00 51.64 C
+ATOM 3409 N LYS A 441 108.110 94.508 91.549 1.00 51.64 N
+ATOM 3410 CA LYS A 441 107.135 95.238 92.355 1.00 51.64 C
+ATOM 3411 C LYS A 441 107.825 96.133 93.376 1.00 51.64 C
+ATOM 3412 O LYS A 441 107.427 97.288 93.570 1.00 51.64 O
+ATOM 3413 CB LYS A 441 106.196 94.260 93.060 1.00 51.64 C
+ATOM 3414 CG LYS A 441 104.850 94.093 92.392 1.00 51.64 C
+ATOM 3415 CD LYS A 441 103.903 95.213 92.776 1.00 51.64 C
+ATOM 3416 CE LYS A 441 103.618 95.199 94.266 1.00 51.64 C
+ATOM 3417 NZ LYS A 441 103.125 93.870 94.720 1.00 51.64 N
+ATOM 3418 N GLN A 442 108.858 95.617 94.041 1.00 51.64 N
+ATOM 3419 CA GLN A 442 109.583 96.420 95.021 1.00 51.64 C
+ATOM 3420 C GLN A 442 110.322 97.578 94.358 1.00 51.64 C
+ATOM 3421 O GLN A 442 110.370 98.687 94.904 1.00 51.64 O
+ATOM 3422 CB GLN A 442 110.555 95.538 95.800 1.00 51.64 C
+ATOM 3423 CG GLN A 442 109.881 94.567 96.750 1.00 51.64 C
+ATOM 3424 CD GLN A 442 109.549 95.200 98.082 1.00 51.64 C
+ATOM 3425 OE1 GLN A 442 110.346 95.160 99.016 1.00 51.64 O
+ATOM 3426 NE2 GLN A 442 108.364 95.791 98.177 1.00 51.64 N
+ATOM 3427 N ALA A 443 110.910 97.338 93.184 1.00 51.64 N
+ATOM 3428 CA ALA A 443 111.687 98.374 92.513 1.00 51.64 C
+ATOM 3429 C ALA A 443 110.804 99.486 91.969 1.00 51.64 C
+ATOM 3430 O ALA A 443 111.232 100.644 91.920 1.00 51.64 O
+ATOM 3431 CB ALA A 443 112.515 97.761 91.387 1.00 51.64 C
+ATOM 3432 N LEU A 444 109.580 99.162 91.549 1.00 51.64 N
+ATOM 3433 CA LEU A 444 108.689 100.191 91.029 1.00 51.64 C
+ATOM 3434 C LEU A 444 108.297 101.213 92.088 1.00 51.64 C
+ATOM 3435 O LEU A 444 107.862 102.313 91.736 1.00 51.64 O
+ATOM 3436 CB LEU A 444 107.435 99.551 90.437 1.00 51.64 C
+ATOM 3437 CG LEU A 444 107.541 99.056 88.995 1.00 51.64 C
+ATOM 3438 CD1 LEU A 444 106.204 98.524 88.516 1.00 51.64 C
+ATOM 3439 CD2 LEU A 444 108.036 100.161 88.082 1.00 51.64 C
+ATOM 3440 N THR A 445 108.440 100.882 93.371 1.00 51.64 N
+ATOM 3441 CA THR A 445 108.078 101.793 94.446 1.00 51.64 C
+ATOM 3442 C THR A 445 109.248 102.255 95.300 1.00 51.64 C
+ATOM 3443 O THR A 445 109.093 103.235 96.035 1.00 51.64 O
+ATOM 3444 CB THR A 445 107.031 101.150 95.371 1.00 51.64 C
+ATOM 3445 OG1 THR A 445 106.823 101.987 96.514 1.00 51.64 O
+ATOM 3446 CG2 THR A 445 107.493 99.780 95.832 1.00 51.64 C
+ATOM 3447 N ILE A 446 110.398 101.592 95.234 1.00 51.64 N
+ATOM 3448 CA ILE A 446 111.554 101.934 96.052 1.00 51.64 C
+ATOM 3449 C ILE A 446 112.630 102.640 95.234 1.00 51.64 C
+ATOM 3450 O ILE A 446 113.165 103.666 95.652 1.00 51.64 O
+ATOM 3451 CB ILE A 446 112.123 100.680 96.752 1.00 51.64 C
+ATOM 3452 CG1 ILE A 446 111.112 100.132 97.758 1.00 51.64 C
+ATOM 3453 CG2 ILE A 446 113.434 101.002 97.440 1.00 51.64 C
+ATOM 3454 CD1 ILE A 446 111.535 98.838 98.405 1.00 51.64 C
+ATOM 3455 N VAL A 447 112.958 102.101 94.060 1.00 51.64 N
+ATOM 3456 CA VAL A 447 114.008 102.700 93.242 1.00 51.64 C
+ATOM 3457 C VAL A 447 113.471 103.860 92.412 1.00 51.64 C
+ATOM 3458 O VAL A 447 114.224 104.775 92.059 1.00 51.64 O
+ATOM 3459 CB VAL A 447 114.661 101.630 92.352 1.00 51.64 C
+ATOM 3460 CG1 VAL A 447 115.974 102.136 91.785 1.00 51.64 C
+ATOM 3461 CG2 VAL A 447 114.879 100.352 93.140 1.00 51.64 C
+ATOM 3462 N GLY A 448 112.181 103.857 92.096 1.00 51.64 N
+ATOM 3463 CA GLY A 448 111.595 104.891 91.272 1.00 51.64 C
+ATOM 3464 C GLY A 448 111.256 106.183 91.974 1.00 51.64 C
+ATOM 3465 O GLY A 448 110.763 107.112 91.330 1.00 51.64 O
+ATOM 3466 N THR A 449 111.502 106.276 93.282 1.00 51.64 N
+ATOM 3467 CA THR A 449 111.201 107.482 94.039 1.00 51.64 C
+ATOM 3468 C THR A 449 112.433 108.256 94.483 1.00 51.64 C
+ATOM 3469 O THR A 449 112.309 109.442 94.804 1.00 51.64 O
+ATOM 3470 CB THR A 449 110.366 107.139 95.281 1.00 51.64 C
+ATOM 3471 OG1 THR A 449 110.063 108.339 96.001 1.00 51.64 O
+ATOM 3472 CG2 THR A 449 111.125 106.189 96.192 1.00 51.64 C
+ATOM 3473 N LEU A 450 113.605 107.623 94.519 1.00 51.64 N
+ATOM 3474 CA LEU A 450 114.812 108.316 94.968 1.00 51.64 C
+ATOM 3475 C LEU A 450 115.204 109.484 94.069 1.00 51.64 C
+ATOM 3476 O LEU A 450 115.484 110.574 94.603 1.00 51.64 O
+ATOM 3477 CB LEU A 450 115.955 107.308 95.115 1.00 51.64 C
+ATOM 3478 CG LEU A 450 115.692 106.138 96.061 1.00 51.64 C
+ATOM 3479 CD1 LEU A 450 116.825 105.133 95.999 1.00 51.64 C
+ATOM 3480 CD2 LEU A 450 115.503 106.639 97.478 1.00 51.64 C
+ATOM 3481 N PRO A 451 115.270 109.345 92.736 1.00 51.64 N
+ATOM 3482 CA PRO A 451 115.595 110.523 91.914 1.00 51.64 C
+ATOM 3483 C PRO A 451 114.607 111.662 92.082 1.00 51.64 C
+ATOM 3484 O PRO A 451 115.011 112.831 92.090 1.00 51.64 O
+ATOM 3485 CB PRO A 451 115.582 109.965 90.484 1.00 51.64 C
+ATOM 3486 CG PRO A 451 115.808 108.514 90.641 1.00 51.64 C
+ATOM 3487 CD PRO A 451 115.115 108.139 91.904 1.00 51.64 C
+ATOM 3488 N PHE A 452 113.319 111.349 92.236 1.00 51.64 N
+ATOM 3489 CA PHE A 452 112.311 112.384 92.438 1.00 51.64 C
+ATOM 3490 C PHE A 452 112.588 113.176 93.710 1.00 51.64 C
+ATOM 3491 O PHE A 452 112.597 114.415 93.701 1.00 51.64 O
+ATOM 3492 CB PHE A 452 110.924 111.739 92.487 1.00 51.64 C
+ATOM 3493 CG PHE A 452 109.794 112.720 92.597 1.00 51.64 C
+ATOM 3494 CD1 PHE A 452 109.297 113.350 91.472 1.00 51.64 C
+ATOM 3495 CD2 PHE A 452 109.220 113.002 93.824 1.00 51.64 C
+ATOM 3496 CE1 PHE A 452 108.256 114.248 91.569 1.00 51.64 C
+ATOM 3497 CE2 PHE A 452 108.180 113.900 93.926 1.00 51.64 C
+ATOM 3498 CZ PHE A 452 107.698 114.523 92.798 1.00 51.64 C
+ATOM 3499 N THR A 453 112.830 112.469 94.815 1.00 51.64 N
+ATOM 3500 CA THR A 453 113.100 113.132 96.086 1.00 51.64 C
+ATOM 3501 C THR A 453 114.373 113.964 96.015 1.00 51.64 C
+ATOM 3502 O THR A 453 114.400 115.116 96.472 1.00 51.64 O
+ATOM 3503 CB THR A 453 113.202 112.091 97.201 1.00 51.64 C
+ATOM 3504 OG1 THR A 453 111.907 111.536 97.461 1.00 51.64 O
+ATOM 3505 CG2 THR A 453 113.744 112.716 98.470 1.00 51.64 C
+ATOM 3506 N TYR A 454 115.436 113.400 95.435 1.00 51.64 N
+ATOM 3507 CA TYR A 454 116.697 114.126 95.338 1.00 51.64 C
+ATOM 3508 C TYR A 454 116.532 115.395 94.511 1.00 51.64 C
+ATOM 3509 O TYR A 454 117.011 116.468 94.897 1.00 51.64 O
+ATOM 3510 CB TYR A 454 117.776 113.222 94.741 1.00 51.64 C
+ATOM 3511 CG TYR A 454 119.034 113.950 94.325 1.00 51.64 C
+ATOM 3512 CD1 TYR A 454 119.693 114.797 95.203 1.00 51.64 C
+ATOM 3513 CD2 TYR A 454 119.561 113.792 93.052 1.00 51.64 C
+ATOM 3514 CE1 TYR A 454 120.840 115.464 94.828 1.00 51.64 C
+ATOM 3515 CE2 TYR A 454 120.708 114.456 92.667 1.00 51.64 C
+ATOM 3516 CZ TYR A 454 121.343 115.289 93.559 1.00 51.64 C
+ATOM 3517 OH TYR A 454 122.487 115.952 93.180 1.00 51.64 O
+ATOM 3518 N MET A 455 115.840 115.294 93.374 1.00 51.64 N
+ATOM 3519 CA MET A 455 115.655 116.455 92.513 1.00 51.64 C
+ATOM 3520 C MET A 455 114.832 117.533 93.206 1.00 51.64 C
+ATOM 3521 O MET A 455 115.180 118.720 93.151 1.00 51.64 O
+ATOM 3522 CB MET A 455 114.995 116.028 91.204 1.00 51.64 C
+ATOM 3523 CG MET A 455 114.719 117.165 90.257 1.00 51.64 C
+ATOM 3524 SD MET A 455 113.000 117.682 90.302 1.00 51.64 S
+ATOM 3525 CE MET A 455 113.110 119.210 89.390 1.00 51.64 C
+ATOM 3526 N LEU A 456 113.743 117.140 93.871 1.00 51.64 N
+ATOM 3527 CA LEU A 456 112.904 118.122 94.551 1.00 51.64 C
+ATOM 3528 C LEU A 456 113.676 118.836 95.654 1.00 51.64 C
+ATOM 3529 O LEU A 456 113.622 120.069 95.771 1.00 51.64 O
+ATOM 3530 CB LEU A 456 111.659 117.439 95.117 1.00 51.64 C
+ATOM 3531 CG LEU A 456 110.470 118.337 95.458 1.00 51.64 C
+ATOM 3532 CD1 LEU A 456 109.179 117.716 94.961 1.00 51.64 C
+ATOM 3533 CD2 LEU A 456 110.400 118.589 96.952 1.00 51.64 C
+ATOM 3534 N GLU A 457 114.415 118.077 96.467 1.00 51.64 N
+ATOM 3535 CA GLU A 457 115.150 118.696 97.564 1.00 51.64 C
+ATOM 3536 C GLU A 457 116.270 119.591 97.051 1.00 51.64 C
+ATOM 3537 O GLU A 457 116.518 120.663 97.615 1.00 51.64 O
+ATOM 3538 CB GLU A 457 115.697 117.628 98.506 1.00 51.64 C
+ATOM 3539 CG GLU A 457 114.846 117.427 99.745 1.00 51.64 C
+ATOM 3540 CD GLU A 457 114.655 118.707 100.535 1.00 51.64 C
+ATOM 3541 OE1 GLU A 457 115.621 119.489 100.649 1.00 51.64 O
+ATOM 3542 OE2 GLU A 457 113.539 118.931 101.044 1.00 51.64 O
+ATOM 3543 N LYS A 458 116.959 119.176 95.984 1.00 51.64 N
+ATOM 3544 CA LYS A 458 118.011 120.019 95.426 1.00 51.64 C
+ATOM 3545 C LYS A 458 117.440 121.315 94.865 1.00 51.64 C
+ATOM 3546 O LYS A 458 118.024 122.391 95.056 1.00 51.64 O
+ATOM 3547 CB LYS A 458 118.783 119.256 94.350 1.00 51.64 C
+ATOM 3548 CG LYS A 458 119.966 120.019 93.784 1.00 51.64 C
+ATOM 3549 CD LYS A 458 120.845 119.124 92.927 1.00 51.64 C
+ATOM 3550 CE LYS A 458 122.123 119.837 92.520 1.00 51.64 C
+ATOM 3551 NZ LYS A 458 123.023 120.072 93.683 1.00 51.64 N
+ATOM 3552 N TRP A 459 116.297 121.238 94.176 1.00 51.64 N
+ATOM 3553 CA TRP A 459 115.674 122.452 93.661 1.00 51.64 C
+ATOM 3554 C TRP A 459 115.270 123.386 94.792 1.00 51.64 C
+ATOM 3555 O TRP A 459 115.491 124.600 94.712 1.00 51.64 O
+ATOM 3556 CB TRP A 459 114.460 122.106 92.802 1.00 51.64 C
+ATOM 3557 CG TRP A 459 113.757 123.311 92.262 1.00 51.64 C
+ATOM 3558 CD1 TRP A 459 114.007 123.944 91.082 1.00 51.64 C
+ATOM 3559 CD2 TRP A 459 112.685 124.031 92.882 1.00 51.64 C
+ATOM 3560 NE1 TRP A 459 113.160 125.012 90.928 1.00 51.64 N
+ATOM 3561 CE2 TRP A 459 112.338 125.087 92.020 1.00 51.64 C
+ATOM 3562 CE3 TRP A 459 111.985 123.885 94.084 1.00 51.64 C
+ATOM 3563 CZ2 TRP A 459 111.325 125.992 92.320 1.00 51.64 C
+ATOM 3564 CZ3 TRP A 459 110.980 124.785 94.378 1.00 51.64 C
+ATOM 3565 CH2 TRP A 459 110.659 125.824 93.500 1.00 51.64 C
+ATOM 3566 N ARG A 460 114.678 122.840 95.857 1.00 51.64 N
+ATOM 3567 CA ARG A 460 114.286 123.682 96.983 1.00 51.64 C
+ATOM 3568 C ARG A 460 115.499 124.325 97.644 1.00 51.64 C
+ATOM 3569 O ARG A 460 115.465 125.510 98.001 1.00 51.64 O
+ATOM 3570 CB ARG A 460 113.490 122.867 98.001 1.00 51.64 C
+ATOM 3571 CG ARG A 460 111.989 122.905 97.784 1.00 51.64 C
+ATOM 3572 CD ARG A 460 111.244 122.872 99.104 1.00 51.64 C
+ATOM 3573 NE ARG A 460 111.293 121.554 99.723 1.00 51.64 N
+ATOM 3574 CZ ARG A 460 110.338 121.054 100.494 1.00 51.64 C
+ATOM 3575 NH1 ARG A 460 109.239 121.736 100.762 1.00 51.64 N
+ATOM 3576 NH2 ARG A 460 110.494 119.840 101.013 1.00 51.64 N
+ATOM 3577 N TRP A 461 116.582 123.561 97.813 1.00 51.64 N
+ATOM 3578 CA TRP A 461 117.791 124.111 98.418 1.00 51.64 C
+ATOM 3579 C TRP A 461 118.365 125.240 97.574 1.00 51.64 C
+ATOM 3580 O TRP A 461 118.749 126.290 98.104 1.00 51.64 O
+ATOM 3581 CB TRP A 461 118.834 123.010 98.600 1.00 51.64 C
+ATOM 3582 CG TRP A 461 118.533 122.058 99.702 1.00 51.64 C
+ATOM 3583 CD1 TRP A 461 117.655 122.240 100.725 1.00 51.64 C
+ATOM 3584 CD2 TRP A 461 119.118 120.768 99.898 1.00 51.64 C
+ATOM 3585 NE1 TRP A 461 117.655 121.141 101.548 1.00 51.64 N
+ATOM 3586 CE2 TRP A 461 118.547 120.223 101.061 1.00 51.64 C
+ATOM 3587 CE3 TRP A 461 120.070 120.021 99.201 1.00 51.64 C
+ATOM 3588 CZ2 TRP A 461 118.894 118.966 101.542 1.00 51.64 C
+ATOM 3589 CZ3 TRP A 461 120.413 118.774 99.680 1.00 51.64 C
+ATOM 3590 CH2 TRP A 461 119.827 118.259 100.839 1.00 51.64 C
+ATOM 3591 N MET A 462 118.430 125.045 96.255 1.00 51.64 N
+ATOM 3592 CA MET A 462 118.986 126.078 95.390 1.00 51.64 C
+ATOM 3593 C MET A 462 118.092 127.310 95.332 1.00 51.64 C
+ATOM 3594 O MET A 462 118.596 128.432 95.210 1.00 51.64 O
+ATOM 3595 CB MET A 462 119.225 125.518 93.989 1.00 51.64 C
+ATOM 3596 CG MET A 462 120.573 124.835 93.838 1.00 51.64 C
+ATOM 3597 SD MET A 462 120.861 124.100 92.220 1.00 51.64 S
+ATOM 3598 CE MET A 462 119.192 123.968 91.600 1.00 51.64 C
+ATOM 3599 N VAL A 463 116.772 127.129 95.410 1.00 51.64 N
+ATOM 3600 CA VAL A 463 115.873 128.279 95.442 1.00 51.64 C
+ATOM 3601 C VAL A 463 116.045 129.057 96.741 1.00 51.64 C
+ATOM 3602 O VAL A 463 116.084 130.293 96.738 1.00 51.64 O
+ATOM 3603 CB VAL A 463 114.418 127.823 95.237 1.00 51.64 C
+ATOM 3604 CG1 VAL A 463 113.451 128.887 95.721 1.00 51.64 C
+ATOM 3605 CG2 VAL A 463 114.172 127.510 93.777 1.00 51.64 C
+ATOM 3606 N PHE A 464 116.157 128.352 97.869 1.00 51.64 N
+ATOM 3607 CA PHE A 464 116.356 129.035 99.145 1.00 51.64 C
+ATOM 3608 C PHE A 464 117.685 129.778 99.175 1.00 51.64 C
+ATOM 3609 O PHE A 464 117.765 130.899 99.691 1.00 51.64 O
+ATOM 3610 CB PHE A 464 116.281 128.034 100.298 1.00 51.64 C
+ATOM 3611 CG PHE A 464 114.882 127.710 100.730 1.00 51.64 C
+ATOM 3612 CD1 PHE A 464 113.888 128.668 100.678 1.00 51.64 C
+ATOM 3613 CD2 PHE A 464 114.562 126.445 101.190 1.00 51.64 C
+ATOM 3614 CE1 PHE A 464 112.602 128.371 101.074 1.00 51.64 C
+ATOM 3615 CE2 PHE A 464 113.278 126.143 101.586 1.00 51.64 C
+ATOM 3616 CZ PHE A 464 112.297 127.107 101.527 1.00 51.64 C
+ATOM 3617 N LYS A 465 118.743 129.167 98.637 1.00 51.64 N
+ATOM 3618 CA LYS A 465 120.056 129.804 98.662 1.00 51.64 C
+ATOM 3619 C LYS A 465 120.070 131.086 97.841 1.00 51.64 C
+ATOM 3620 O LYS A 465 120.658 132.092 98.256 1.00 51.64 O
+ATOM 3621 CB LYS A 465 121.120 128.834 98.153 1.00 51.64 C
+ATOM 3622 CG LYS A 465 122.448 128.938 98.873 1.00 51.64 C
+ATOM 3623 CD LYS A 465 123.242 127.654 98.738 1.00 51.64 C
+ATOM 3624 CE LYS A 465 122.703 126.577 99.663 1.00 51.64 C
+ATOM 3625 NZ LYS A 465 123.355 125.264 99.418 1.00 51.64 N
+ATOM 3626 N GLY A 466 119.430 131.073 96.677 1.00 51.64 N
+ATOM 3627 CA GLY A 466 119.447 132.202 95.771 1.00 51.64 C
+ATOM 3628 C GLY A 466 120.138 131.940 94.453 1.00 51.64 C
+ATOM 3629 O GLY A 466 120.278 132.873 93.653 1.00 51.64 O
+ATOM 3630 N GLU A 467 120.579 130.707 94.199 1.00 52.07 N
+ATOM 3631 CA GLU A 467 121.223 130.388 92.932 1.00 52.07 C
+ATOM 3632 C GLU A 467 120.249 130.414 91.764 1.00 52.07 C
+ATOM 3633 O GLU A 467 120.682 130.568 90.617 1.00 52.07 O
+ATOM 3634 CB GLU A 467 121.900 129.021 93.016 1.00 52.07 C
+ATOM 3635 CG GLU A 467 122.609 128.765 94.333 1.00 52.07 C
+ATOM 3636 CD GLU A 467 123.582 127.608 94.254 1.00 52.07 C
+ATOM 3637 OE1 GLU A 467 123.770 127.063 93.146 1.00 52.07 O
+ATOM 3638 OE2 GLU A 467 124.158 127.243 95.299 1.00 52.07 O
+ATOM 3639 N ILE A 468 118.955 130.264 92.022 1.00 51.64 N
+ATOM 3640 CA ILE A 468 117.924 130.361 90.997 1.00 51.64 C
+ATOM 3641 C ILE A 468 117.179 131.676 91.213 1.00 51.64 C
+ATOM 3642 O ILE A 468 116.473 131.827 92.221 1.00 51.64 O
+ATOM 3643 CB ILE A 468 116.961 129.168 91.039 1.00 51.64 C
+ATOM 3644 CG1 ILE A 468 117.731 127.850 91.034 1.00 51.64 C
+ATOM 3645 CG2 ILE A 468 116.006 129.218 89.860 1.00 51.64 C
+ATOM 3646 CD1 ILE A 468 116.837 126.642 91.159 1.00 51.64 C
+ATOM 3647 N PRO A 469 117.301 132.646 90.313 1.00 51.79 N
+ATOM 3648 CA PRO A 469 116.513 133.874 90.443 1.00 51.79 C
+ATOM 3649 C PRO A 469 115.030 133.602 90.241 1.00 51.79 C
+ATOM 3650 O PRO A 469 114.618 132.545 89.759 1.00 51.79 O
+ATOM 3651 CB PRO A 469 117.066 134.783 89.338 1.00 51.79 C
+ATOM 3652 CG PRO A 469 118.348 134.154 88.902 1.00 51.79 C
+ATOM 3653 CD PRO A 469 118.218 132.692 89.165 1.00 51.79 C
+ATOM 3654 N LYS A 470 114.222 134.592 90.626 1.00 51.65 N
+ATOM 3655 CA LYS A 470 112.773 134.439 90.600 1.00 51.65 C
+ATOM 3656 C LYS A 470 112.227 134.211 89.198 1.00 51.65 C
+ATOM 3657 O LYS A 470 111.135 133.651 89.056 1.00 51.65 O
+ATOM 3658 CB LYS A 470 112.112 135.671 91.215 1.00 51.65 C
+ATOM 3659 CG LYS A 470 111.309 135.387 92.466 1.00 51.65 C
+ATOM 3660 CD LYS A 470 110.246 136.446 92.683 1.00 51.65 C
+ATOM 3661 CE LYS A 470 110.835 137.701 93.301 1.00 51.65 C
+ATOM 3662 NZ LYS A 470 109.805 138.500 94.019 1.00 51.65 N
+ATOM 3663 N ASP A 471 112.950 134.628 88.164 1.00 53.52 N
+ATOM 3664 CA ASP A 471 112.477 134.500 86.793 1.00 53.52 C
+ATOM 3665 C ASP A 471 112.951 133.223 86.113 1.00 53.52 C
+ATOM 3666 O ASP A 471 112.685 133.040 84.920 1.00 53.52 O
+ATOM 3667 CB ASP A 471 112.917 135.713 85.967 1.00 53.52 C
+ATOM 3668 CG ASP A 471 114.396 136.003 86.100 1.00 53.52 C
+ATOM 3669 OD1 ASP A 471 114.859 136.227 87.238 1.00 53.52 O
+ATOM 3670 OD2 ASP A 471 115.096 136.008 85.066 1.00 53.52 O
+ATOM 3671 N GLN A 472 113.642 132.337 86.834 1.00 52.43 N
+ATOM 3672 CA GLN A 472 114.159 131.105 86.248 1.00 52.43 C
+ATOM 3673 C GLN A 472 113.684 129.866 86.999 1.00 52.43 C
+ATOM 3674 O GLN A 472 114.236 128.779 86.795 1.00 52.43 O
+ATOM 3675 CB GLN A 472 115.688 131.136 86.198 1.00 52.43 C
+ATOM 3676 CG GLN A 472 116.249 132.059 85.133 1.00 52.43 C
+ATOM 3677 CD GLN A 472 117.757 131.971 85.022 1.00 52.43 C
+ATOM 3678 OE1 GLN A 472 118.451 131.750 86.014 1.00 52.43 O
+ATOM 3679 NE2 GLN A 472 118.272 132.143 83.811 1.00 52.43 N
+ATOM 3680 N TRP A 473 112.664 130.005 87.850 1.00 51.64 N
+ATOM 3681 CA TRP A 473 112.223 128.888 88.681 1.00 51.64 C
+ATOM 3682 C TRP A 473 111.755 127.713 87.833 1.00 51.64 C
+ATOM 3683 O TRP A 473 112.254 126.590 87.976 1.00 51.64 O
+ATOM 3684 CB TRP A 473 111.105 129.347 89.615 1.00 51.64 C
+ATOM 3685 CG TRP A 473 111.586 130.050 90.837 1.00 51.64 C
+ATOM 3686 CD1 TRP A 473 112.865 130.419 91.117 1.00 51.64 C
+ATOM 3687 CD2 TRP A 473 110.794 130.467 91.953 1.00 51.64 C
+ATOM 3688 NE1 TRP A 473 112.921 131.041 92.339 1.00 51.64 N
+ATOM 3689 CE2 TRP A 473 111.661 131.083 92.872 1.00 51.64 C
+ATOM 3690 CE3 TRP A 473 109.435 130.379 92.263 1.00 51.64 C
+ATOM 3691 CZ2 TRP A 473 111.215 131.609 94.079 1.00 51.64 C
+ATOM 3692 CZ3 TRP A 473 108.995 130.900 93.461 1.00 51.64 C
+ATOM 3693 CH2 TRP A 473 109.882 131.507 94.355 1.00 51.64 C
+ATOM 3694 N MET A 474 110.802 127.957 86.932 1.00 51.64 N
+ATOM 3695 CA MET A 474 110.246 126.875 86.128 1.00 51.64 C
+ATOM 3696 C MET A 474 111.277 126.320 85.158 1.00 51.64 C
+ATOM 3697 O MET A 474 111.336 125.103 84.930 1.00 51.64 O
+ATOM 3698 CB MET A 474 109.012 127.370 85.378 1.00 51.64 C
+ATOM 3699 CG MET A 474 107.807 127.577 86.270 1.00 51.64 C
+ATOM 3700 SD MET A 474 107.950 126.651 87.805 1.00 51.64 S
+ATOM 3701 CE MET A 474 107.016 125.193 87.379 1.00 51.64 C
+ATOM 3702 N LYS A 475 112.094 127.199 84.574 1.00 51.64 N
+ATOM 3703 CA LYS A 475 113.140 126.755 83.661 1.00 51.64 C
+ATOM 3704 C LYS A 475 114.091 125.788 84.353 1.00 51.64 C
+ATOM 3705 O LYS A 475 114.354 124.689 83.849 1.00 51.64 O
+ATOM 3706 CB LYS A 475 113.898 127.967 83.119 1.00 51.64 C
+ATOM 3707 CG LYS A 475 114.730 127.688 81.883 1.00 51.64 C
+ATOM 3708 CD LYS A 475 115.297 128.974 81.308 1.00 51.64 C
+ATOM 3709 CE LYS A 475 116.746 129.169 81.714 1.00 51.64 C
+ATOM 3710 NZ LYS A 475 117.432 130.170 80.851 1.00 51.64 N
+ATOM 3711 N LYS A 476 114.600 126.174 85.526 1.00 51.64 N
+ATOM 3712 CA LYS A 476 115.514 125.305 86.256 1.00 51.64 C
+ATOM 3713 C LYS A 476 114.823 124.025 86.700 1.00 51.64 C
+ATOM 3714 O LYS A 476 115.414 122.942 86.638 1.00 51.64 O
+ATOM 3715 CB LYS A 476 116.097 126.046 87.457 1.00 51.64 C
+ATOM 3716 CG LYS A 476 117.565 125.763 87.703 1.00 51.64 C
+ATOM 3717 CD LYS A 476 118.417 126.201 86.527 1.00 51.64 C
+ATOM 3718 CE LYS A 476 118.903 127.629 86.700 1.00 51.64 C
+ATOM 3719 NZ LYS A 476 120.045 127.939 85.798 1.00 51.64 N
+ATOM 3720 N TRP A 477 113.570 124.126 87.150 1.00 51.64 N
+ATOM 3721 CA TRP A 477 112.843 122.944 87.602 1.00 51.64 C
+ATOM 3722 C TRP A 477 112.727 121.912 86.487 1.00 51.64 C
+ATOM 3723 O TRP A 477 113.054 120.733 86.675 1.00 51.64 O
+ATOM 3724 CB TRP A 477 111.464 123.362 88.112 1.00 51.64 C
+ATOM 3725 CG TRP A 477 110.551 122.234 88.465 1.00 51.64 C
+ATOM 3726 CD1 TRP A 477 109.593 121.678 87.671 1.00 51.64 C
+ATOM 3727 CD2 TRP A 477 110.494 121.534 89.711 1.00 51.64 C
+ATOM 3728 NE1 TRP A 477 108.947 120.671 88.342 1.00 51.64 N
+ATOM 3729 CE2 TRP A 477 109.484 120.562 89.597 1.00 51.64 C
+ATOM 3730 CE3 TRP A 477 111.202 121.632 90.910 1.00 51.64 C
+ATOM 3731 CZ2 TRP A 477 109.165 119.694 90.635 1.00 51.64 C
+ATOM 3732 CZ3 TRP A 477 110.884 120.768 91.939 1.00 51.64 C
+ATOM 3733 CH2 TRP A 477 109.875 119.813 91.796 1.00 51.64 C
+ATOM 3734 N TRP A 478 112.297 122.344 85.302 1.00 51.64 N
+ATOM 3735 CA TRP A 478 112.123 121.383 84.220 1.00 51.64 C
+ATOM 3736 C TRP A 478 113.457 120.912 83.657 1.00 51.64 C
+ATOM 3737 O TRP A 478 113.566 119.757 83.228 1.00 51.64 O
+ATOM 3738 CB TRP A 478 111.237 121.973 83.127 1.00 51.64 C
+ATOM 3739 CG TRP A 478 109.788 121.940 83.502 1.00 51.64 C
+ATOM 3740 CD1 TRP A 478 108.937 123.001 83.570 1.00 51.64 C
+ATOM 3741 CD2 TRP A 478 109.023 120.789 83.884 1.00 51.64 C
+ATOM 3742 NE1 TRP A 478 107.690 122.584 83.961 1.00 51.64 N
+ATOM 3743 CE2 TRP A 478 107.717 121.229 84.159 1.00 51.64 C
+ATOM 3744 CE3 TRP A 478 109.315 119.428 84.012 1.00 51.64 C
+ATOM 3745 CZ2 TRP A 478 106.706 120.360 84.555 1.00 51.64 C
+ATOM 3746 CZ3 TRP A 478 108.311 118.569 84.406 1.00 51.64 C
+ATOM 3747 CH2 TRP A 478 107.023 119.037 84.674 1.00 51.64 C
+ATOM 3748 N GLU A 479 114.488 121.763 83.669 1.00 51.64 N
+ATOM 3749 CA GLU A 479 115.810 121.303 83.253 1.00 51.64 C
+ATOM 3750 C GLU A 479 116.327 120.208 84.178 1.00 51.64 C
+ATOM 3751 O GLU A 479 116.871 119.197 83.715 1.00 51.64 O
+ATOM 3752 CB GLU A 479 116.787 122.477 83.215 1.00 51.64 C
+ATOM 3753 CG GLU A 479 116.801 123.229 81.897 1.00 51.64 C
+ATOM 3754 CD GLU A 479 118.009 124.132 81.756 1.00 51.64 C
+ATOM 3755 OE1 GLU A 479 118.148 125.072 82.565 1.00 51.64 O
+ATOM 3756 OE2 GLU A 479 118.821 123.902 80.835 1.00 51.64 O
+ATOM 3757 N MET A 480 116.156 120.386 85.489 1.00 51.64 N
+ATOM 3758 CA MET A 480 116.574 119.362 86.439 1.00 51.64 C
+ATOM 3759 C MET A 480 115.767 118.084 86.269 1.00 51.64 C
+ATOM 3760 O MET A 480 116.318 116.981 86.353 1.00 51.64 O
+ATOM 3761 CB MET A 480 116.449 119.885 87.867 1.00 51.64 C
+ATOM 3762 CG MET A 480 117.300 121.098 88.158 1.00 51.64 C
+ATOM 3763 SD MET A 480 117.301 121.515 89.903 1.00 51.64 S
+ATOM 3764 CE MET A 480 118.463 120.308 90.518 1.00 51.64 C
+ATOM 3765 N LYS A 481 114.459 118.208 86.041 1.00 51.64 N
+ATOM 3766 CA LYS A 481 113.649 117.009 85.850 1.00 51.64 C
+ATOM 3767 C LYS A 481 114.059 116.260 84.589 1.00 51.64 C
+ATOM 3768 O LYS A 481 114.072 115.025 84.573 1.00 51.64 O
+ATOM 3769 CB LYS A 481 112.165 117.365 85.810 1.00 51.64 C
+ATOM 3770 CG LYS A 481 111.419 116.951 87.065 1.00 51.64 C
+ATOM 3771 CD LYS A 481 109.964 116.653 86.785 1.00 51.64 C
+ATOM 3772 CE LYS A 481 109.234 116.276 88.059 1.00 51.64 C
+ATOM 3773 NZ LYS A 481 109.919 115.171 88.779 1.00 51.64 N
+ATOM 3774 N ARG A 482 114.393 116.987 83.522 1.00 51.64 N
+ATOM 3775 CA ARG A 482 114.871 116.336 82.306 1.00 51.64 C
+ATOM 3776 C ARG A 482 116.222 115.668 82.526 1.00 51.64 C
+ATOM 3777 O ARG A 482 116.471 114.574 82.008 1.00 51.64 O
+ATOM 3778 CB ARG A 482 114.966 117.350 81.169 1.00 51.64 C
+ATOM 3779 CG ARG A 482 113.639 117.813 80.613 1.00 51.64 C
+ATOM 3780 CD ARG A 482 113.850 118.717 79.414 1.00 51.64 C
+ATOM 3781 NE ARG A 482 112.603 119.304 78.942 1.00 51.64 N
+ATOM 3782 CZ ARG A 482 112.315 119.521 77.667 1.00 51.64 C
+ATOM 3783 NH1 ARG A 482 113.163 119.202 76.703 1.00 51.64 N
+ATOM 3784 NH2 ARG A 482 111.147 120.070 77.350 1.00 51.64 N
+ATOM 3785 N GLU A 483 117.110 116.310 83.289 1.00 51.64 N
+ATOM 3786 CA GLU A 483 118.481 115.822 83.405 1.00 51.64 C
+ATOM 3787 C GLU A 483 118.608 114.704 84.434 1.00 51.64 C
+ATOM 3788 O GLU A 483 119.231 113.672 84.164 1.00 51.64 O
+ATOM 3789 CB GLU A 483 119.417 116.979 83.757 1.00 51.64 C
+ATOM 3790 CG GLU A 483 120.849 116.558 84.030 1.00 51.64 C
+ATOM 3791 CD GLU A 483 121.250 116.760 85.478 1.00 51.64 C
+ATOM 3792 OE1 GLU A 483 120.969 117.845 86.028 1.00 51.64 O
+ATOM 3793 OE2 GLU A 483 121.847 115.833 86.065 1.00 51.64 O
+ATOM 3794 N ILE A 484 118.025 114.886 85.616 1.00 51.64 N
+ATOM 3795 CA ILE A 484 118.228 113.950 86.716 1.00 51.64 C
+ATOM 3796 C ILE A 484 117.222 112.809 86.650 1.00 51.64 C
+ATOM 3797 O ILE A 484 117.600 111.642 86.505 1.00 51.64 O
+ATOM 3798 CB ILE A 484 118.138 114.671 88.073 1.00 51.64 C
+ATOM 3799 CG1 ILE A 484 119.234 115.727 88.189 1.00 51.64 C
+ATOM 3800 CG2 ILE A 484 118.233 113.675 89.214 1.00 51.64 C
+ATOM 3801 CD1 ILE A 484 119.149 116.551 89.450 1.00 51.64 C
+ATOM 3802 N VAL A 485 115.935 113.138 86.764 1.00 51.64 N
+ATOM 3803 CA VAL A 485 114.910 112.105 86.873 1.00 51.64 C
+ATOM 3804 C VAL A 485 114.716 111.386 85.545 1.00 51.64 C
+ATOM 3805 O VAL A 485 114.523 110.165 85.507 1.00 51.64 O
+ATOM 3806 CB VAL A 485 113.595 112.713 87.389 1.00 51.64 C
+ATOM 3807 CG1 VAL A 485 112.652 111.616 87.845 1.00 51.64 C
+ATOM 3808 CG2 VAL A 485 113.873 113.681 88.522 1.00 51.64 C
+ATOM 3809 N GLY A 486 114.757 112.119 84.442 1.00 51.64 N
+ATOM 3810 CA GLY A 486 114.451 111.567 83.145 1.00 51.64 C
+ATOM 3811 C GLY A 486 113.018 111.747 82.706 1.00 51.64 C
+ATOM 3812 O GLY A 486 112.516 110.923 81.936 1.00 51.64 O
+ATOM 3813 N VAL A 487 112.344 112.794 83.174 1.00 51.64 N
+ATOM 3814 CA VAL A 487 110.935 113.037 82.900 1.00 51.64 C
+ATOM 3815 C VAL A 487 110.799 114.404 82.247 1.00 51.64 C
+ATOM 3816 O VAL A 487 111.434 115.373 82.676 1.00 51.64 O
+ATOM 3817 CB VAL A 487 110.092 112.958 84.189 1.00 51.64 C
+ATOM 3818 CG1 VAL A 487 108.629 112.959 83.858 1.00 51.64 C
+ATOM 3819 CG2 VAL A 487 110.446 111.710 84.975 1.00 51.64 C
+ATOM 3820 N VAL A 488 109.972 114.480 81.208 1.00 51.64 N
+ATOM 3821 CA VAL A 488 109.796 115.694 80.424 1.00 51.64 C
+ATOM 3822 C VAL A 488 108.344 116.140 80.524 1.00 51.64 C
+ATOM 3823 O VAL A 488 107.427 115.312 80.517 1.00 51.64 O
+ATOM 3824 CB VAL A 488 110.213 115.484 78.951 1.00 51.64 C
+ATOM 3825 CG1 VAL A 488 109.445 114.330 78.329 1.00 51.64 C
+ATOM 3826 CG2 VAL A 488 110.024 116.759 78.145 1.00 51.64 C
+ATOM 3827 N GLU A 489 108.142 117.450 80.642 1.00 51.64 N
+ATOM 3828 CA GLU A 489 106.799 117.996 80.703 1.00 51.64 C
+ATOM 3829 C GLU A 489 106.077 117.786 79.372 1.00 51.64 C
+ATOM 3830 O GLU A 489 106.695 117.823 78.305 1.00 51.64 O
+ATOM 3831 CB GLU A 489 106.843 119.483 81.042 1.00 51.64 C
+ATOM 3832 CG GLU A 489 107.371 120.368 79.925 1.00 51.64 C
+ATOM 3833 CD GLU A 489 108.872 120.560 79.988 1.00 51.64 C
+ATOM 3834 OE1 GLU A 489 109.535 119.831 80.754 1.00 51.64 O
+ATOM 3835 OE2 GLU A 489 109.389 121.440 79.269 1.00 51.64 O
+ATOM 3836 N PRO A 490 104.765 117.539 79.410 1.00 51.64 N
+ATOM 3837 CA PRO A 490 104.013 117.393 78.158 1.00 51.64 C
+ATOM 3838 C PRO A 490 103.616 118.713 77.520 1.00 51.64 C
+ATOM 3839 O PRO A 490 103.402 118.746 76.300 1.00 51.64 O
+ATOM 3840 CB PRO A 490 102.779 116.593 78.585 1.00 51.64 C
+ATOM 3841 CG PRO A 490 102.580 116.966 80.007 1.00 51.64 C
+ATOM 3842 CD PRO A 490 103.941 117.233 80.591 1.00 51.64 C
+ATOM 3843 N VAL A 491 103.507 119.790 78.291 1.00 51.64 N
+ATOM 3844 CA VAL A 491 103.158 121.103 77.753 1.00 51.64 C
+ATOM 3845 C VAL A 491 104.121 122.138 78.324 1.00 51.64 C
+ATOM 3846 O VAL A 491 104.567 121.999 79.472 1.00 51.64 O
+ATOM 3847 CB VAL A 491 101.700 121.464 78.071 1.00 51.64 C
+ATOM 3848 CG1 VAL A 491 100.760 120.748 77.118 1.00 51.64 C
+ATOM 3849 CG2 VAL A 491 101.375 121.107 79.506 1.00 51.64 C
+ATOM 3850 N PRO A 492 104.472 123.180 77.572 1.00 51.64 N
+ATOM 3851 CA PRO A 492 105.413 124.177 78.092 1.00 51.64 C
+ATOM 3852 C PRO A 492 104.806 124.993 79.221 1.00 51.64 C
+ATOM 3853 O PRO A 492 103.604 125.266 79.250 1.00 51.64 O
+ATOM 3854 CB PRO A 492 105.716 125.054 76.874 1.00 51.64 C
+ATOM 3855 CG PRO A 492 104.565 124.865 75.963 1.00 51.64 C
+ATOM 3856 CD PRO A 492 104.002 123.502 76.215 1.00 51.64 C
+ATOM 3857 N HIS A 493 105.666 125.392 80.155 1.00 51.64 N
+ATOM 3858 CA HIS A 493 105.260 126.154 81.328 1.00 51.64 C
+ATOM 3859 C HIS A 493 106.115 127.407 81.436 1.00 51.64 C
+ATOM 3860 O HIS A 493 107.345 127.331 81.360 1.00 51.64 O
+ATOM 3861 CB HIS A 493 105.390 125.315 82.602 1.00 51.64 C
+ATOM 3862 CG HIS A 493 104.256 124.362 82.817 1.00 51.64 C
+ATOM 3863 ND1 HIS A 493 104.131 123.599 83.957 1.00 51.64 N
+ATOM 3864 CD2 HIS A 493 103.193 124.051 82.038 1.00 51.64 C
+ATOM 3865 CE1 HIS A 493 103.041 122.857 83.871 1.00 51.64 C
+ATOM 3866 NE2 HIS A 493 102.454 123.113 82.717 1.00 51.64 N
+ATOM 3867 N ASP A 494 105.463 128.552 81.614 1.00 52.21 N
+ATOM 3868 CA ASP A 494 106.140 129.826 81.774 1.00 52.21 C
+ATOM 3869 C ASP A 494 106.277 130.153 83.259 1.00 52.21 C
+ATOM 3870 O ASP A 494 106.032 129.313 84.130 1.00 52.21 O
+ATOM 3871 CB ASP A 494 105.394 130.920 81.006 1.00 52.21 C
+ATOM 3872 CG ASP A 494 103.908 130.922 81.287 1.00 52.21 C
+ATOM 3873 OD1 ASP A 494 103.527 130.908 82.475 1.00 52.21 O
+ATOM 3874 OD2 ASP A 494 103.118 130.939 80.320 1.00 52.21 O
+ATOM 3875 N GLU A 495 106.669 131.387 83.558 1.00 52.56 N
+ATOM 3876 CA GLU A 495 106.987 131.798 84.919 1.00 52.56 C
+ATOM 3877 C GLU A 495 105.758 132.124 85.761 1.00 52.56 C
+ATOM 3878 O GLU A 495 105.910 132.722 86.831 1.00 52.56 O
+ATOM 3879 CB GLU A 495 107.923 133.008 84.894 1.00 52.56 C
+ATOM 3880 CG GLU A 495 109.393 132.649 84.793 1.00 52.56 C
+ATOM 3881 CD GLU A 495 109.808 131.617 85.819 1.00 52.56 C
+ATOM 3882 OE1 GLU A 495 109.523 131.818 87.017 1.00 52.56 O
+ATOM 3883 OE2 GLU A 495 110.423 130.604 85.426 1.00 52.56 O
+ATOM 3884 N THR A 496 104.555 131.762 85.317 1.00 51.99 N
+ATOM 3885 CA THR A 496 103.361 131.971 86.125 1.00 51.99 C
+ATOM 3886 C THR A 496 102.946 130.733 86.906 1.00 51.99 C
+ATOM 3887 O THR A 496 102.359 130.870 87.984 1.00 51.99 O
+ATOM 3888 CB THR A 496 102.186 132.423 85.249 1.00 51.99 C
+ATOM 3889 OG1 THR A 496 102.226 131.735 83.994 1.00 51.99 O
+ATOM 3890 CG2 THR A 496 102.255 133.919 85.000 1.00 51.99 C
+ATOM 3891 N TYR A 497 103.237 129.541 86.396 1.00 51.64 N
+ATOM 3892 CA TYR A 497 102.921 128.309 87.097 1.00 51.64 C
+ATOM 3893 C TYR A 497 103.883 128.091 88.261 1.00 51.64 C
+ATOM 3894 O TYR A 497 104.993 128.627 88.296 1.00 51.64 O
+ATOM 3895 CB TYR A 497 102.986 127.097 86.162 1.00 51.64 C
+ATOM 3896 CG TYR A 497 102.276 127.229 84.830 1.00 51.64 C
+ATOM 3897 CD1 TYR A 497 101.140 126.481 84.558 1.00 51.64 C
+ATOM 3898 CD2 TYR A 497 102.762 128.061 83.830 1.00 51.64 C
+ATOM 3899 CE1 TYR A 497 100.492 126.579 83.346 1.00 51.64 C
+ATOM 3900 CE2 TYR A 497 102.117 128.166 82.614 1.00 51.64 C
+ATOM 3901 CZ TYR A 497 100.983 127.422 82.378 1.00 51.64 C
+ATOM 3902 OH TYR A 497 100.339 127.521 81.167 1.00 51.64 O
+ATOM 3903 N CYS A 498 103.434 127.291 89.228 1.00 51.64 N
+ATOM 3904 CA CYS A 498 104.286 126.778 90.300 1.00 51.64 C
+ATOM 3905 C CYS A 498 103.982 125.288 90.427 1.00 51.64 C
+ATOM 3906 O CYS A 498 103.155 124.879 91.246 1.00 51.64 O
+ATOM 3907 CB CYS A 498 104.048 127.522 91.608 1.00 51.64 C
+ATOM 3908 SG CYS A 498 105.454 127.507 92.740 1.00 51.64 S
+ATOM 3909 N ASP A 499 104.657 124.483 89.610 1.00 51.64 N
+ATOM 3910 CA ASP A 499 104.475 123.036 89.676 1.00 51.64 C
+ATOM 3911 C ASP A 499 104.929 122.424 90.997 1.00 51.64 C
+ATOM 3912 O ASP A 499 104.216 121.541 91.505 1.00 51.64 O
+ATOM 3913 CB ASP A 499 105.181 122.372 88.489 1.00 51.64 C
+ATOM 3914 CG ASP A 499 104.550 122.738 87.163 1.00 51.64 C
+ATOM 3915 OD1 ASP A 499 103.401 123.225 87.166 1.00 51.64 O
+ATOM 3916 OD2 ASP A 499 105.203 122.547 86.118 1.00 51.64 O
+ATOM 3917 N PRO A 500 106.074 122.797 91.585 1.00 51.64 N
+ATOM 3918 CA PRO A 500 106.422 122.218 92.894 1.00 51.64 C
+ATOM 3919 C PRO A 500 105.372 122.465 93.962 1.00 51.64 C
+ATOM 3920 O PRO A 500 105.152 121.599 94.817 1.00 51.64 O
+ATOM 3921 CB PRO A 500 107.750 122.906 93.236 1.00 51.64 C
+ATOM 3922 CG PRO A 500 108.316 123.294 91.932 1.00 51.64 C
+ATOM 3923 CD PRO A 500 107.153 123.661 91.075 1.00 51.64 C
+ATOM 3924 N ALA A 501 104.707 123.622 93.931 1.00 51.64 N
+ATOM 3925 CA ALA A 501 103.703 123.937 94.940 1.00 51.64 C
+ATOM 3926 C ALA A 501 102.480 123.036 94.852 1.00 51.64 C
+ATOM 3927 O ALA A 501 101.708 122.969 95.813 1.00 51.64 O
+ATOM 3928 CB ALA A 501 103.279 125.401 94.820 1.00 51.64 C
+ATOM 3929 N SER A 502 102.282 122.347 93.727 1.00 51.64 N
+ATOM 3930 CA SER A 502 101.150 121.438 93.599 1.00 51.64 C
+ATOM 3931 C SER A 502 101.262 120.233 94.524 1.00 51.64 C
+ATOM 3932 O SER A 502 100.240 119.619 94.846 1.00 51.64 O
+ATOM 3933 CB SER A 502 101.017 120.970 92.151 1.00 51.64 C
+ATOM 3934 OG SER A 502 101.093 122.065 91.258 1.00 51.64 O
+ATOM 3935 N LEU A 503 102.471 119.881 94.952 1.00 51.64 N
+ATOM 3936 CA LEU A 503 102.652 118.759 95.861 1.00 51.64 C
+ATOM 3937 C LEU A 503 102.218 119.137 97.273 1.00 51.64 C
+ATOM 3938 O LEU A 503 102.246 120.307 97.665 1.00 51.64 O
+ATOM 3939 CB LEU A 503 104.112 118.305 95.860 1.00 51.64 C
+ATOM 3940 CG LEU A 503 104.431 116.929 96.447 1.00 51.64 C
+ATOM 3941 CD1 LEU A 503 103.979 115.826 95.514 1.00 51.64 C
+ATOM 3942 CD2 LEU A 503 105.915 116.806 96.741 1.00 51.64 C
+ATOM 3943 N PHE A 504 101.807 118.125 98.039 1.00 51.64 N
+ATOM 3944 CA PHE A 504 101.337 118.363 99.400 1.00 51.64 C
+ATOM 3945 C PHE A 504 102.458 118.871 100.300 1.00 51.64 C
+ATOM 3946 O PHE A 504 102.235 119.752 101.138 1.00 51.64 O
+ATOM 3947 CB PHE A 504 100.726 117.083 99.970 1.00 51.64 C
+ATOM 3948 CG PHE A 504 100.479 117.134 101.449 1.00 51.64 C
+ATOM 3949 CD1 PHE A 504 99.425 117.865 101.964 1.00 51.64 C
+ATOM 3950 CD2 PHE A 504 101.303 116.450 102.326 1.00 51.64 C
+ATOM 3951 CE1 PHE A 504 99.198 117.913 103.325 1.00 51.64 C
+ATOM 3952 CE2 PHE A 504 101.081 116.496 103.686 1.00 51.64 C
+ATOM 3953 CZ PHE A 504 100.028 117.228 104.185 1.00 51.64 C
+ATOM 3954 N HIS A 505 103.666 118.329 100.145 1.00 51.64 N
+ATOM 3955 CA HIS A 505 104.778 118.666 101.026 1.00 51.64 C
+ATOM 3956 C HIS A 505 105.400 120.022 100.720 1.00 51.64 C
+ATOM 3957 O HIS A 505 106.285 120.457 101.464 1.00 51.64 O
+ATOM 3958 CB HIS A 505 105.860 117.588 100.949 1.00 51.64 C
+ATOM 3959 CG HIS A 505 105.426 116.257 101.476 1.00 51.64 C
+ATOM 3960 ND1 HIS A 505 104.550 115.438 100.797 1.00 51.64 N
+ATOM 3961 CD2 HIS A 505 105.752 115.598 102.612 1.00 51.64 C
+ATOM 3962 CE1 HIS A 505 104.353 114.334 101.494 1.00 51.64 C
+ATOM 3963 NE2 HIS A 505 105.071 114.406 102.600 1.00 51.64 N
+ATOM 3964 N VAL A 506 104.985 120.684 99.647 1.00 51.64 N
+ATOM 3965 CA VAL A 506 105.459 122.024 99.330 1.00 51.64 C
+ATOM 3966 C VAL A 506 104.418 123.081 99.673 1.00 51.64 C
+ATOM 3967 O VAL A 506 104.755 124.131 100.220 1.00 51.64 O
+ATOM 3968 CB VAL A 506 105.873 122.107 97.846 1.00 51.64 C
+ATOM 3969 CG1 VAL A 506 106.423 123.484 97.523 1.00 51.64 C
+ATOM 3970 CG2 VAL A 506 106.895 121.033 97.524 1.00 51.64 C
+ATOM 3971 N SER A 507 103.147 122.819 99.353 1.00 51.64 N
+ATOM 3972 CA SER A 507 102.080 123.724 99.769 1.00 51.64 C
+ATOM 3973 C SER A 507 102.009 123.814 101.286 1.00 51.64 C
+ATOM 3974 O SER A 507 101.855 124.905 101.846 1.00 51.64 O
+ATOM 3975 CB SER A 507 100.744 123.258 99.196 1.00 51.64 C
+ATOM 3976 OG SER A 507 100.871 122.903 97.833 1.00 51.64 O
+ATOM 3977 N ASN A 508 102.120 122.678 101.964 1.00 51.64 N
+ATOM 3978 CA ASN A 508 102.293 122.636 103.406 1.00 51.64 C
+ATOM 3979 C ASN A 508 103.775 122.498 103.714 1.00 51.64 C
+ATOM 3980 O ASN A 508 104.472 121.684 103.103 1.00 51.64 O
+ATOM 3981 CB ASN A 508 101.515 121.473 104.022 1.00 51.64 C
+ATOM 3982 CG ASN A 508 100.050 121.488 103.646 1.00 51.64 C
+ATOM 3983 OD1 ASN A 508 99.661 120.977 102.597 1.00 51.64 O
+ATOM 3984 ND2 ASN A 508 99.225 122.075 104.504 1.00 51.64 N
+ATOM 3985 N ASP A 509 104.255 123.299 104.661 1.00 51.74 N
+ATOM 3986 CA ASP A 509 105.678 123.334 104.971 1.00 51.74 C
+ATOM 3987 C ASP A 509 106.155 121.999 105.530 1.00 51.74 C
+ATOM 3988 O ASP A 509 105.859 121.660 106.681 1.00 51.74 O
+ATOM 3989 CB ASP A 509 105.972 124.462 105.959 1.00 51.74 C
+ATOM 3990 CG ASP A 509 107.218 125.235 105.603 1.00 51.74 C
+ATOM 3991 OD1 ASP A 509 107.704 125.081 104.465 1.00 51.74 O
+ATOM 3992 OD2 ASP A 509 107.712 125.998 106.459 1.00 51.74 O
+ATOM 3993 N TYR A 510 106.894 121.239 104.725 1.00 51.64 N
+ATOM 3994 CA TYR A 510 107.403 119.942 105.142 1.00 51.64 C
+ATOM 3995 C TYR A 510 108.687 119.645 104.381 1.00 51.64 C
+ATOM 3996 O TYR A 510 108.934 120.193 103.304 1.00 51.64 O
+ATOM 3997 CB TYR A 510 106.377 118.827 104.902 1.00 51.64 C
+ATOM 3998 CG TYR A 510 105.301 118.735 105.958 1.00 51.64 C
+ATOM 3999 CD1 TYR A 510 105.605 118.355 107.257 1.00 51.64 C
+ATOM 4000 CD2 TYR A 510 103.978 119.019 105.653 1.00 51.64 C
+ATOM 4001 CE1 TYR A 510 104.623 118.268 108.222 1.00 51.64 C
+ATOM 4002 CE2 TYR A 510 102.990 118.935 106.610 1.00 51.64 C
+ATOM 4003 CZ TYR A 510 103.317 118.559 107.893 1.00 51.64 C
+ATOM 4004 OH TYR A 510 102.333 118.474 108.851 1.00 51.64 O
+ATOM 4005 N SER A 511 109.496 118.757 104.949 1.00 51.64 N
+ATOM 4006 CA SER A 511 110.741 118.334 104.327 1.00 51.64 C
+ATOM 4007 C SER A 511 110.507 117.114 103.440 1.00 51.64 C
+ATOM 4008 O SER A 511 109.460 116.465 103.491 1.00 51.64 O
+ATOM 4009 CB SER A 511 111.792 118.029 105.393 1.00 51.64 C
+ATOM 4010 OG SER A 511 112.095 119.184 106.154 1.00 51.64 O
+ATOM 4011 N PHE A 512 111.506 116.800 102.614 1.00 51.64 N
+ATOM 4012 CA PHE A 512 111.402 115.684 101.682 1.00 51.64 C
+ATOM 4013 C PHE A 512 112.605 114.750 101.664 1.00 51.64 C
+ATOM 4014 O PHE A 512 112.450 113.599 101.238 1.00 51.64 O
+ATOM 4015 CB PHE A 512 111.165 116.198 100.256 1.00 51.64 C
+ATOM 4016 CG PHE A 512 110.181 115.382 99.477 1.00 51.64 C
+ATOM 4017 CD1 PHE A 512 108.928 115.112 99.989 1.00 51.64 C
+ATOM 4018 CD2 PHE A 512 110.509 114.882 98.230 1.00 51.64 C
+ATOM 4019 CE1 PHE A 512 108.020 114.362 99.273 1.00 51.64 C
+ATOM 4020 CE2 PHE A 512 109.605 114.131 97.510 1.00 51.64 C
+ATOM 4021 CZ PHE A 512 108.359 113.872 98.031 1.00 51.64 C
+ATOM 4022 N ILE A 513 113.786 115.187 102.109 1.00 51.64 N
+ATOM 4023 CA ILE A 513 114.970 114.336 102.057 1.00 51.64 C
+ATOM 4024 C ILE A 513 114.860 113.145 103.002 1.00 51.64 C
+ATOM 4025 O ILE A 513 115.628 112.177 102.877 1.00 51.64 O
+ATOM 4026 CB ILE A 513 116.231 115.166 102.365 1.00 51.64 C
+ATOM 4027 CG1 ILE A 513 117.444 114.590 101.635 1.00 51.64 C
+ATOM 4028 CG2 ILE A 513 116.482 115.234 103.861 1.00 51.64 C
+ATOM 4029 CD1 ILE A 513 117.384 114.750 100.137 1.00 51.64 C
+ATOM 4030 N ARG A 514 113.913 113.190 103.941 1.00 51.64 N
+ATOM 4031 CA ARG A 514 113.763 112.105 104.902 1.00 51.64 C
+ATOM 4032 C ARG A 514 113.426 110.793 104.208 1.00 51.64 C
+ATOM 4033 O ARG A 514 113.871 109.727 104.641 1.00 51.64 O
+ATOM 4034 CB ARG A 514 112.693 112.461 105.933 1.00 51.64 C
+ATOM 4035 CG ARG A 514 111.365 112.892 105.337 1.00 51.64 C
+ATOM 4036 CD ARG A 514 110.267 112.874 106.384 1.00 51.64 C
+ATOM 4037 NE ARG A 514 110.162 114.147 107.087 1.00 51.64 N
+ATOM 4038 CZ ARG A 514 109.870 114.268 108.374 1.00 51.64 C
+ATOM 4039 NH1 ARG A 514 109.650 113.209 109.135 1.00 51.64 N
+ATOM 4040 NH2 ARG A 514 109.801 115.482 108.912 1.00 51.64 N
+ATOM 4041 N TYR A 515 112.648 110.849 103.127 1.00 51.64 N
+ATOM 4042 CA TYR A 515 112.281 109.624 102.425 1.00 51.64 C
+ATOM 4043 C TYR A 515 113.494 108.970 101.774 1.00 51.64 C
+ATOM 4044 O TYR A 515 113.688 107.754 101.893 1.00 51.64 O
+ATOM 4045 CB TYR A 515 111.197 109.925 101.394 1.00 51.64 C
+ATOM 4046 CG TYR A 515 109.996 110.611 102.001 1.00 51.64 C
+ATOM 4047 CD1 TYR A 515 109.137 109.925 102.845 1.00 51.64 C
+ATOM 4048 CD2 TYR A 515 109.731 111.947 101.744 1.00 51.64 C
+ATOM 4049 CE1 TYR A 515 108.043 110.546 103.408 1.00 51.64 C
+ATOM 4050 CE2 TYR A 515 108.639 112.576 102.304 1.00 51.64 C
+ATOM 4051 CZ TYR A 515 107.799 111.871 103.135 1.00 51.64 C
+ATOM 4052 OH TYR A 515 106.709 112.492 103.695 1.00 51.64 O
+ATOM 4053 N TYR A 516 114.329 109.762 101.099 1.00 51.64 N
+ATOM 4054 CA TYR A 516 115.562 109.240 100.517 1.00 51.64 C
+ATOM 4055 C TYR A 516 116.461 108.643 101.593 1.00 51.64 C
+ATOM 4056 O TYR A 516 116.976 107.522 101.450 1.00 51.64 O
+ATOM 4057 CB TYR A 516 116.280 110.368 99.770 1.00 51.64 C
+ATOM 4058 CG TYR A 516 117.523 109.971 99.007 1.00 51.64 C
+ATOM 4059 CD1 TYR A 516 118.764 109.951 99.624 1.00 51.64 C
+ATOM 4060 CD2 TYR A 516 117.460 109.650 97.660 1.00 51.64 C
+ATOM 4061 CE1 TYR A 516 119.900 109.601 98.929 1.00 51.64 C
+ATOM 4062 CE2 TYR A 516 118.592 109.300 96.957 1.00 51.64 C
+ATOM 4063 CZ TYR A 516 119.808 109.277 97.597 1.00 51.64 C
+ATOM 4064 OH TYR A 516 120.939 108.928 96.899 1.00 51.64 O
+ATOM 4065 N THR A 517 116.642 109.376 102.692 1.00 51.64 N
+ATOM 4066 CA THR A 517 117.543 108.922 103.743 1.00 51.64 C
+ATOM 4067 C THR A 517 117.035 107.638 104.399 1.00 51.64 C
+ATOM 4068 O THR A 517 117.815 106.713 104.665 1.00 51.64 O
+ATOM 4069 CB THR A 517 117.720 110.040 104.767 1.00 51.64 C
+ATOM 4070 OG1 THR A 517 118.287 111.184 104.119 1.00 51.64 O
+ATOM 4071 CG2 THR A 517 118.651 109.614 105.863 1.00 51.64 C
+ATOM 4072 N ARG A 518 115.726 107.557 104.651 1.00 51.64 N
+ATOM 4073 CA ARG A 518 115.138 106.355 105.232 1.00 51.64 C
+ATOM 4074 C ARG A 518 115.244 105.169 104.284 1.00 51.64 C
+ATOM 4075 O ARG A 518 115.517 104.042 104.719 1.00 51.64 O
+ATOM 4076 CB ARG A 518 113.679 106.624 105.599 1.00 51.64 C
+ATOM 4077 CG ARG A 518 112.937 105.442 106.195 1.00 51.64 C
+ATOM 4078 CD ARG A 518 112.150 104.678 105.142 1.00 51.64 C
+ATOM 4079 NE ARG A 518 111.136 105.508 104.506 1.00 51.64 N
+ATOM 4080 CZ ARG A 518 110.439 105.148 103.437 1.00 51.64 C
+ATOM 4081 NH1 ARG A 518 110.625 103.976 102.854 1.00 51.64 N
+ATOM 4082 NH2 ARG A 518 109.534 105.986 102.941 1.00 51.64 N
+ATOM 4083 N THR A 519 115.004 105.395 102.990 1.00 51.64 N
+ATOM 4084 CA THR A 519 115.129 104.313 102.022 1.00 51.64 C
+ATOM 4085 C THR A 519 116.548 103.769 102.000 1.00 51.64 C
+ATOM 4086 O THR A 519 116.755 102.557 101.872 1.00 51.64 O
+ATOM 4087 CB THR A 519 114.719 104.796 100.633 1.00 51.64 C
+ATOM 4088 OG1 THR A 519 113.416 105.386 100.696 1.00 51.64 O
+ATOM 4089 CG2 THR A 519 114.694 103.639 99.656 1.00 51.64 C
+ATOM 4090 N LEU A 520 117.543 104.648 102.128 1.00 51.64 N
+ATOM 4091 CA LEU A 520 118.915 104.153 102.139 1.00 51.64 C
+ATOM 4092 C LEU A 520 119.270 103.471 103.459 1.00 51.64 C
+ATOM 4093 O LEU A 520 120.072 102.531 103.463 1.00 51.64 O
+ATOM 4094 CB LEU A 520 119.891 105.285 101.826 1.00 51.64 C
+ATOM 4095 CG LEU A 520 120.509 105.152 100.431 1.00 51.64 C
+ATOM 4096 CD1 LEU A 520 119.461 105.395 99.360 1.00 51.64 C
+ATOM 4097 CD2 LEU A 520 121.685 106.088 100.242 1.00 51.64 C
+ATOM 4098 N TYR A 521 118.695 103.911 104.585 1.00 51.64 N
+ATOM 4099 CA TYR A 521 119.001 103.247 105.854 1.00 51.64 C
+ATOM 4100 C TYR A 521 118.345 101.876 105.982 1.00 51.64 C
+ATOM 4101 O TYR A 521 118.905 100.986 106.640 1.00 51.64 O
+ATOM 4102 CB TYR A 521 118.581 104.091 107.056 1.00 51.64 C
+ATOM 4103 CG TYR A 521 119.353 105.363 107.279 1.00 51.64 C
+ATOM 4104 CD1 TYR A 521 120.652 105.506 106.815 1.00 51.64 C
+ATOM 4105 CD2 TYR A 521 118.814 106.389 108.036 1.00 51.64 C
+ATOM 4106 CE1 TYR A 521 121.364 106.664 107.046 1.00 51.64 C
+ATOM 4107 CE2 TYR A 521 119.520 107.539 108.282 1.00 51.64 C
+ATOM 4108 CZ TYR A 521 120.791 107.677 107.782 1.00 51.64 C
+ATOM 4109 OH TYR A 521 121.493 108.833 108.024 1.00 51.64 O
+ATOM 4110 N GLN A 522 117.146 101.700 105.423 1.00 51.64 N
+ATOM 4111 CA GLN A 522 116.387 100.485 105.708 1.00 51.64 C
+ATOM 4112 C GLN A 522 117.092 99.243 105.171 1.00 51.64 C
+ATOM 4113 O GLN A 522 117.125 98.203 105.841 1.00 51.64 O
+ATOM 4114 CB GLN A 522 114.964 100.613 105.158 1.00 51.64 C
+ATOM 4115 CG GLN A 522 114.677 99.889 103.860 1.00 51.64 C
+ATOM 4116 CD GLN A 522 113.312 100.226 103.303 1.00 51.64 C
+ATOM 4117 OE1 GLN A 522 112.842 101.355 103.426 1.00 51.64 O
+ATOM 4118 NE2 GLN A 522 112.666 99.246 102.686 1.00 51.64 N
+ATOM 4119 N PHE A 523 117.696 99.334 103.985 1.00 51.64 N
+ATOM 4120 CA PHE A 523 118.369 98.166 103.432 1.00 51.64 C
+ATOM 4121 C PHE A 523 119.697 97.901 104.126 1.00 51.64 C
+ATOM 4122 O PHE A 523 120.109 96.744 104.241 1.00 51.64 O
+ATOM 4123 CB PHE A 523 118.553 98.331 101.928 1.00 51.64 C
+ATOM 4124 CG PHE A 523 117.284 98.157 101.151 1.00 51.64 C
+ATOM 4125 CD1 PHE A 523 116.660 96.926 101.092 1.00 51.64 C
+ATOM 4126 CD2 PHE A 523 116.708 99.225 100.489 1.00 51.64 C
+ATOM 4127 CE1 PHE A 523 115.490 96.761 100.383 1.00 51.64 C
+ATOM 4128 CE2 PHE A 523 115.539 99.067 99.777 1.00 51.64 C
+ATOM 4129 CZ PHE A 523 114.929 97.834 99.724 1.00 51.64 C
+ATOM 4130 N GLN A 524 120.368 98.948 104.609 1.00 51.64 N
+ATOM 4131 CA GLN A 524 121.539 98.748 105.457 1.00 51.64 C
+ATOM 4132 C GLN A 524 121.170 97.963 106.708 1.00 51.64 C
+ATOM 4133 O GLN A 524 121.849 96.995 107.077 1.00 51.64 O
+ATOM 4134 CB GLN A 524 122.146 100.098 105.838 1.00 51.64 C
+ATOM 4135 CG GLN A 524 123.249 100.585 104.922 1.00 51.64 C
+ATOM 4136 CD GLN A 524 123.819 101.916 105.366 1.00 51.64 C
+ATOM 4137 OE1 GLN A 524 123.155 102.946 105.279 1.00 51.64 O
+ATOM 4138 NE2 GLN A 524 125.053 101.899 105.851 1.00 51.64 N
+ATOM 4139 N PHE A 525 120.081 98.367 107.369 1.00 51.64 N
+ATOM 4140 CA PHE A 525 119.631 97.653 108.561 1.00 51.64 C
+ATOM 4141 C PHE A 525 119.273 96.209 108.234 1.00 51.64 C
+ATOM 4142 O PHE A 525 119.636 95.287 108.976 1.00 51.64 O
+ATOM 4143 CB PHE A 525 118.430 98.364 109.183 1.00 51.64 C
+ATOM 4144 CG PHE A 525 118.774 99.643 109.885 1.00 51.64 C
+ATOM 4145 CD1 PHE A 525 119.960 99.770 110.585 1.00 51.64 C
+ATOM 4146 CD2 PHE A 525 117.905 100.718 109.852 1.00 51.64 C
+ATOM 4147 CE1 PHE A 525 120.274 100.947 111.232 1.00 51.64 C
+ATOM 4148 CE2 PHE A 525 118.214 101.896 110.498 1.00 51.64 C
+ATOM 4149 CZ PHE A 525 119.400 102.011 111.187 1.00 51.64 C
+ATOM 4150 N GLN A 526 118.559 95.996 107.126 1.00 51.64 N
+ATOM 4151 CA GLN A 526 118.158 94.645 106.750 1.00 51.64 C
+ATOM 4152 C GLN A 526 119.368 93.765 106.469 1.00 51.64 C
+ATOM 4153 O GLN A 526 119.425 92.617 106.924 1.00 51.64 O
+ATOM 4154 CB GLN A 526 117.236 94.694 105.533 1.00 51.64 C
+ATOM 4155 CG GLN A 526 116.966 93.343 104.903 1.00 51.64 C
+ATOM 4156 CD GLN A 526 115.765 92.648 105.505 1.00 51.64 C
+ATOM 4157 OE1 GLN A 526 115.373 92.929 106.636 1.00 51.64 O
+ATOM 4158 NE2 GLN A 526 115.171 91.733 104.750 1.00 51.64 N
+ATOM 4159 N GLU A 527 120.349 94.284 105.727 1.00 51.64 N
+ATOM 4160 CA GLU A 527 121.542 93.500 105.431 1.00 51.64 C
+ATOM 4161 C GLU A 527 122.316 93.171 106.698 1.00 51.64 C
+ATOM 4162 O GLU A 527 122.784 92.039 106.869 1.00 51.64 O
+ATOM 4163 CB GLU A 527 122.434 94.243 104.439 1.00 51.64 C
+ATOM 4164 CG GLU A 527 123.714 93.500 104.101 1.00 51.64 C
+ATOM 4165 CD GLU A 527 124.150 93.704 102.667 1.00 51.64 C
+ATOM 4166 OE1 GLU A 527 124.901 94.665 102.405 1.00 51.64 O
+ATOM 4167 OE2 GLU A 527 123.742 92.902 101.801 1.00 51.64 O
+ATOM 4168 N ALA A 528 122.460 94.142 107.603 1.00 51.64 N
+ATOM 4169 CA ALA A 528 123.180 93.878 108.845 1.00 51.64 C
+ATOM 4170 C ALA A 528 122.477 92.806 109.670 1.00 51.64 C
+ATOM 4171 O ALA A 528 123.116 91.871 110.172 1.00 51.64 O
+ATOM 4172 CB ALA A 528 123.327 95.169 109.649 1.00 51.64 C
+ATOM 4173 N LEU A 529 121.153 92.915 109.806 1.00 51.64 N
+ATOM 4174 CA LEU A 529 120.413 91.937 110.599 1.00 51.64 C
+ATOM 4175 C LEU A 529 120.469 90.552 109.969 1.00 51.64 C
+ATOM 4176 O LEU A 529 120.611 89.549 110.677 1.00 51.64 O
+ATOM 4177 CB LEU A 529 118.965 92.391 110.776 1.00 51.64 C
+ATOM 4178 CG LEU A 529 118.738 93.591 111.696 1.00 51.64 C
+ATOM 4179 CD1 LEU A 529 117.265 93.736 112.029 1.00 51.64 C
+ATOM 4180 CD2 LEU A 529 119.567 93.468 112.962 1.00 51.64 C
+ATOM 4181 N CYS A 530 120.358 90.473 108.641 1.00 51.64 N
+ATOM 4182 CA CYS A 530 120.398 89.178 107.972 1.00 51.64 C
+ATOM 4183 C CYS A 530 121.780 88.546 108.047 1.00 51.64 C
+ATOM 4184 O CYS A 530 121.892 87.319 108.137 1.00 51.64 O
+ATOM 4185 CB CYS A 530 119.955 89.329 106.522 1.00 51.64 C
+ATOM 4186 SG CYS A 530 118.227 89.801 106.351 1.00 51.64 S
+ATOM 4187 N GLN A 531 122.839 89.356 108.000 1.00 51.64 N
+ATOM 4188 CA GLN A 531 124.174 88.823 108.240 1.00 51.64 C
+ATOM 4189 C GLN A 531 124.306 88.312 109.668 1.00 51.64 C
+ATOM 4190 O GLN A 531 124.935 87.274 109.906 1.00 51.64 O
+ATOM 4191 CB GLN A 531 125.227 89.889 107.949 1.00 51.64 C
+ATOM 4192 CG GLN A 531 126.652 89.368 107.945 1.00 51.64 C
+ATOM 4193 CD GLN A 531 127.577 90.217 107.098 1.00 51.64 C
+ATOM 4194 OE1 GLN A 531 127.128 91.050 106.311 1.00 51.64 O
+ATOM 4195 NE2 GLN A 531 128.880 90.010 107.255 1.00 51.64 N
+ATOM 4196 N ALA A 532 123.720 89.024 110.632 1.00 51.64 N
+ATOM 4197 CA ALA A 532 123.774 88.588 112.023 1.00 51.64 C
+ATOM 4198 C ALA A 532 122.959 87.329 112.287 1.00 51.64 C
+ATOM 4199 O ALA A 532 123.147 86.703 113.335 1.00 51.64 O
+ATOM 4200 CB ALA A 532 123.296 89.709 112.945 1.00 51.64 C
+ATOM 4201 N ALA A 533 122.069 86.942 111.376 1.00 51.64 N
+ATOM 4202 CA ALA A 533 121.220 85.772 111.552 1.00 51.64 C
+ATOM 4203 C ALA A 533 121.774 84.533 110.864 1.00 51.64 C
+ATOM 4204 O ALA A 533 121.067 83.525 110.769 1.00 51.64 O
+ATOM 4205 CB ALA A 533 119.809 86.062 111.039 1.00 51.64 C
+ATOM 4206 N LYS A 534 123.018 84.587 110.383 1.00 51.64 N
+ATOM 4207 CA LYS A 534 123.650 83.473 109.674 1.00 51.64 C
+ATOM 4208 C LYS A 534 122.804 83.021 108.488 1.00 51.64 C
+ATOM 4209 O LYS A 534 122.650 81.827 108.227 1.00 51.64 O
+ATOM 4210 CB LYS A 534 123.938 82.302 110.618 1.00 51.64 C
+ATOM 4211 CG LYS A 534 124.559 82.709 111.948 1.00 51.64 C
+ATOM 4212 CD LYS A 534 125.938 83.333 111.773 1.00 51.64 C
+ATOM 4213 CE LYS A 534 126.862 82.467 110.925 1.00 51.64 C
+ATOM 4214 NZ LYS A 534 126.827 81.032 111.324 1.00 51.64 N
+ATOM 4215 N HIS A 535 122.250 83.987 107.763 1.00 51.64 N
+ATOM 4216 CA HIS A 535 121.425 83.691 106.603 1.00 51.64 C
+ATOM 4217 C HIS A 535 122.294 83.432 105.380 1.00 51.64 C
+ATOM 4218 O HIS A 535 123.290 84.122 105.149 1.00 51.64 O
+ATOM 4219 CB HIS A 535 120.463 84.846 106.332 1.00 51.64 C
+ATOM 4220 CG HIS A 535 119.714 84.720 105.043 1.00 51.64 C
+ATOM 4221 ND1 HIS A 535 118.657 83.852 104.878 1.00 51.64 N
+ATOM 4222 CD2 HIS A 535 119.864 85.359 103.860 1.00 51.64 C
+ATOM 4223 CE1 HIS A 535 118.193 83.956 103.646 1.00 51.64 C
+ATOM 4224 NE2 HIS A 535 118.907 84.865 103.008 1.00 51.64 N
+ATOM 4225 N GLU A 536 121.910 82.429 104.596 1.00 51.64 N
+ATOM 4226 CA GLU A 536 122.605 82.079 103.367 1.00 51.64 C
+ATOM 4227 C GLU A 536 121.644 82.173 102.190 1.00 51.64 C
+ATOM 4228 O GLU A 536 120.503 81.709 102.266 1.00 51.64 O
+ATOM 4229 CB GLU A 536 123.213 80.672 103.452 1.00 51.64 C
+ATOM 4230 CG GLU A 536 122.217 79.563 103.740 1.00 51.64 C
+ATOM 4231 CD GLU A 536 122.801 78.470 104.613 1.00 51.64 C
+ATOM 4232 OE1 GLU A 536 124.027 78.492 104.854 1.00 51.64 O
+ATOM 4233 OE2 GLU A 536 122.036 77.589 105.059 1.00 51.64 O
+ATOM 4234 N GLY A 537 122.110 82.789 101.107 1.00 51.64 N
+ATOM 4235 CA GLY A 537 121.296 82.986 99.933 1.00 51.64 C
+ATOM 4236 C GLY A 537 121.062 84.453 99.641 1.00 51.64 C
+ATOM 4237 O GLY A 537 121.690 85.335 100.232 1.00 51.64 O
+ATOM 4238 N PRO A 538 120.153 84.740 98.710 1.00 51.64 N
+ATOM 4239 CA PRO A 538 119.852 86.136 98.380 1.00 51.64 C
+ATOM 4240 C PRO A 538 119.266 86.885 99.567 1.00 51.64 C
+ATOM 4241 O PRO A 538 118.590 86.311 100.424 1.00 51.64 O
+ATOM 4242 CB PRO A 538 118.839 86.020 97.236 1.00 51.64 C
+ATOM 4243 CG PRO A 538 119.063 84.665 96.666 1.00 51.64 C
+ATOM 4244 CD PRO A 538 119.459 83.799 97.819 1.00 51.64 C
+ATOM 4245 N LEU A 539 119.540 88.190 99.608 1.00 51.64 N
+ATOM 4246 CA LEU A 539 119.084 89.016 100.720 1.00 51.64 C
+ATOM 4247 C LEU A 539 117.572 89.208 100.706 1.00 51.64 C
+ATOM 4248 O LEU A 539 116.971 89.447 101.760 1.00 51.64 O
+ATOM 4249 CB LEU A 539 119.795 90.369 100.687 1.00 51.64 C
+ATOM 4250 CG LEU A 539 119.572 91.313 101.868 1.00 51.64 C
+ATOM 4251 CD1 LEU A 539 119.955 90.638 103.163 1.00 51.64 C
+ATOM 4252 CD2 LEU A 539 120.354 92.600 101.681 1.00 51.64 C
+ATOM 4253 N HIS A 540 116.937 89.101 99.539 1.00 51.64 N
+ATOM 4254 CA HIS A 540 115.494 89.275 99.450 1.00 51.64 C
+ATOM 4255 C HIS A 540 114.712 88.083 99.987 1.00 51.64 C
+ATOM 4256 O HIS A 540 113.484 88.167 100.087 1.00 51.64 O
+ATOM 4257 CB HIS A 540 115.082 89.549 98.005 1.00 51.64 C
+ATOM 4258 CG HIS A 540 114.949 88.318 97.167 1.00 51.64 C
+ATOM 4259 ND1 HIS A 540 116.012 87.758 96.493 1.00 51.64 N
+ATOM 4260 CD2 HIS A 540 113.874 87.548 96.877 1.00 51.64 C
+ATOM 4261 CE1 HIS A 540 115.600 86.692 95.832 1.00 51.64 C
+ATOM 4262 NE2 HIS A 540 114.306 86.543 96.049 1.00 51.64 N
+ATOM 4263 N LYS A 541 115.383 86.986 100.328 1.00 51.64 N
+ATOM 4264 CA LYS A 541 114.750 85.800 100.897 1.00 51.64 C
+ATOM 4265 C LYS A 541 115.117 85.630 102.366 1.00 51.64 C
+ATOM 4266 O LYS A 541 115.358 84.518 102.835 1.00 51.64 O
+ATOM 4267 CB LYS A 541 115.140 84.548 100.117 1.00 51.64 C
+ATOM 4268 CG LYS A 541 114.511 84.431 98.745 1.00 51.64 C
+ATOM 4269 CD LYS A 541 115.292 83.463 97.873 1.00 51.64 C
+ATOM 4270 CE LYS A 541 114.376 82.445 97.218 1.00 51.64 C
+ATOM 4271 NZ LYS A 541 115.079 81.668 96.161 1.00 51.64 N
+ATOM 4272 N CYS A 542 115.166 86.728 103.111 1.00 51.64 N
+ATOM 4273 CA CYS A 542 115.661 86.724 104.479 1.00 51.64 C
+ATOM 4274 C CYS A 542 114.512 86.877 105.465 1.00 51.64 C
+ATOM 4275 O CYS A 542 113.661 87.758 105.304 1.00 51.64 O
+ATOM 4276 CB CYS A 542 116.676 87.846 104.686 1.00 51.64 C
+ATOM 4277 SG CYS A 542 117.233 88.035 106.382 1.00 51.64 S
+ATOM 4278 N ASP A 543 114.500 86.023 106.485 1.00 51.64 N
+ATOM 4279 CA ASP A 543 113.559 86.114 107.593 1.00 51.64 C
+ATOM 4280 C ASP A 543 114.362 86.147 108.884 1.00 51.64 C
+ATOM 4281 O ASP A 543 115.201 85.272 109.117 1.00 51.64 O
+ATOM 4282 CB ASP A 543 112.583 84.932 107.591 1.00 51.64 C
+ATOM 4283 CG ASP A 543 111.523 85.039 108.673 1.00 51.64 C
+ATOM 4284 OD1 ASP A 543 111.497 86.055 109.400 1.00 51.64 O
+ATOM 4285 OD2 ASP A 543 110.712 84.098 108.799 1.00 51.64 O
+ATOM 4286 N ILE A 544 114.106 87.151 109.719 1.00 51.64 N
+ATOM 4287 CA ILE A 544 114.882 87.343 110.939 1.00 51.64 C
+ATOM 4288 C ILE A 544 114.171 86.696 112.118 1.00 51.64 C
+ATOM 4289 O ILE A 544 114.547 86.909 113.276 1.00 51.64 O
+ATOM 4290 CB ILE A 544 115.143 88.836 111.204 1.00 51.64 C
+ATOM 4291 CG1 ILE A 544 113.849 89.549 111.595 1.00 51.64 C
+ATOM 4292 CG2 ILE A 544 115.763 89.489 109.982 1.00 51.64 C
+ATOM 4293 CD1 ILE A 544 114.062 90.733 112.508 1.00 51.64 C
+ATOM 4294 N SER A 545 113.145 85.899 111.835 1.00 51.64 N
+ATOM 4295 CA SER A 545 112.439 85.188 112.889 1.00 51.64 C
+ATOM 4296 C SER A 545 113.341 84.134 113.520 1.00 51.64 C
+ATOM 4297 O SER A 545 114.246 83.594 112.878 1.00 51.64 O
+ATOM 4298 CB SER A 545 111.177 84.531 112.335 1.00 51.64 C
+ATOM 4299 OG SER A 545 110.427 85.447 111.560 1.00 51.64 O
+ATOM 4300 N ASN A 546 113.083 83.848 114.796 1.00 51.64 N
+ATOM 4301 CA ASN A 546 113.844 82.858 115.560 1.00 51.64 C
+ATOM 4302 C ASN A 546 115.332 83.202 115.595 1.00 51.64 C
+ATOM 4303 O ASN A 546 116.192 82.326 115.487 1.00 51.64 O
+ATOM 4304 CB ASN A 546 113.627 81.449 115.004 1.00 51.64 C
+ATOM 4305 CG ASN A 546 112.339 80.821 115.491 1.00 51.64 C
+ATOM 4306 OD1 ASN A 546 111.888 81.082 116.605 1.00 51.64 O
+ATOM 4307 ND2 ASN A 546 111.740 79.984 114.654 1.00 51.64 N
+ATOM 4308 N SER A 547 115.639 84.488 115.748 1.00 51.64 N
+ATOM 4309 CA SER A 547 117.021 84.961 115.789 1.00 51.64 C
+ATOM 4310 C SER A 547 117.147 85.986 116.906 1.00 51.64 C
+ATOM 4311 O SER A 547 116.655 87.111 116.777 1.00 51.64 O
+ATOM 4312 CB SER A 547 117.440 85.561 114.449 1.00 51.64 C
+ATOM 4313 OG SER A 547 118.850 85.624 114.342 1.00 51.64 O
+ATOM 4314 N THR A 548 117.805 85.598 117.998 1.00 51.64 N
+ATOM 4315 CA THR A 548 118.010 86.521 119.108 1.00 51.64 C
+ATOM 4316 C THR A 548 119.089 87.548 118.791 1.00 51.64 C
+ATOM 4317 O THR A 548 119.007 88.694 119.247 1.00 51.64 O
+ATOM 4318 CB THR A 548 118.365 85.738 120.374 1.00 51.64 C
+ATOM 4319 OG1 THR A 548 117.290 84.849 120.700 1.00 51.64 O
+ATOM 4320 CG2 THR A 548 118.599 86.676 121.548 1.00 51.64 C
+ATOM 4321 N GLU A 549 120.095 87.163 118.001 1.00 51.64 N
+ATOM 4322 CA GLU A 549 121.197 88.071 117.697 1.00 51.64 C
+ATOM 4323 C GLU A 549 120.715 89.303 116.941 1.00 51.64 C
+ATOM 4324 O GLU A 549 121.122 90.430 117.252 1.00 51.64 O
+ATOM 4325 CB GLU A 549 122.270 87.335 116.898 1.00 51.64 C
+ATOM 4326 CG GLU A 549 123.212 86.509 117.753 1.00 51.64 C
+ATOM 4327 CD GLU A 549 122.747 85.076 117.912 1.00 51.64 C
+ATOM 4328 OE1 GLU A 549 121.802 84.675 117.202 1.00 51.64 O
+ATOM 4329 OE2 GLU A 549 123.326 84.351 118.748 1.00 51.64 O
+ATOM 4330 N ALA A 550 119.842 89.111 115.950 1.00 51.64 N
+ATOM 4331 CA ALA A 550 119.292 90.249 115.222 1.00 51.64 C
+ATOM 4332 C ALA A 550 118.485 91.152 116.145 1.00 51.64 C
+ATOM 4333 O ALA A 550 118.569 92.384 116.053 1.00 51.64 O
+ATOM 4334 CB ALA A 550 118.431 89.760 114.059 1.00 51.64 C
+ATOM 4335 N GLY A 551 117.701 90.557 117.044 1.00 51.64 N
+ATOM 4336 CA GLY A 551 116.924 91.354 117.976 1.00 51.64 C
+ATOM 4337 C GLY A 551 117.788 92.186 118.902 1.00 51.64 C
+ATOM 4338 O GLY A 551 117.503 93.362 119.135 1.00 51.64 O
+ATOM 4339 N GLN A 552 118.856 91.593 119.440 1.00 51.64 N
+ATOM 4340 CA GLN A 552 119.761 92.345 120.303 1.00 51.64 C
+ATOM 4341 C GLN A 552 120.469 93.450 119.531 1.00 51.64 C
+ATOM 4342 O GLN A 552 120.625 94.571 120.036 1.00 51.64 O
+ATOM 4343 CB GLN A 552 120.778 91.401 120.943 1.00 51.64 C
+ATOM 4344 CG GLN A 552 120.732 91.381 122.459 1.00 51.64 C
+ATOM 4345 CD GLN A 552 121.286 92.649 123.075 1.00 51.64 C
+ATOM 4346 OE1 GLN A 552 122.209 93.263 122.538 1.00 51.64 O
+ATOM 4347 NE2 GLN A 552 120.725 93.051 124.209 1.00 51.64 N
+ATOM 4348 N LYS A 553 120.896 93.155 118.301 1.00 51.64 N
+ATOM 4349 CA LYS A 553 121.572 94.161 117.491 1.00 51.64 C
+ATOM 4350 C LYS A 553 120.655 95.341 117.200 1.00 51.64 C
+ATOM 4351 O LYS A 553 121.091 96.498 117.232 1.00 51.64 O
+ATOM 4352 CB LYS A 553 122.073 93.530 116.193 1.00 51.64 C
+ATOM 4353 CG LYS A 553 123.118 94.348 115.465 1.00 51.64 C
+ATOM 4354 CD LYS A 553 123.865 93.500 114.455 1.00 51.64 C
+ATOM 4355 CE LYS A 553 125.360 93.547 114.701 1.00 51.64 C
+ATOM 4356 NZ LYS A 553 125.683 93.453 116.150 1.00 51.64 N
+ATOM 4357 N LEU A 554 119.380 95.071 116.911 1.00 51.64 N
+ATOM 4358 CA LEU A 554 118.436 96.158 116.671 1.00 51.64 C
+ATOM 4359 C LEU A 554 118.116 96.915 117.957 1.00 51.64 C
+ATOM 4360 O LEU A 554 118.001 98.148 117.948 1.00 51.64 O
+ATOM 4361 CB LEU A 554 117.160 95.610 116.037 1.00 51.64 C
+ATOM 4362 CG LEU A 554 116.196 96.639 115.448 1.00 51.64 C
+ATOM 4363 CD1 LEU A 554 116.924 97.566 114.493 1.00 51.64 C
+ATOM 4364 CD2 LEU A 554 115.040 95.948 114.750 1.00 51.64 C
+ATOM 4365 N PHE A 555 117.973 96.196 119.073 1.00 51.64 N
+ATOM 4366 CA PHE A 555 117.610 96.835 120.333 1.00 51.64 C
+ATOM 4367 C PHE A 555 118.730 97.717 120.862 1.00 51.64 C
+ATOM 4368 O PHE A 555 118.465 98.670 121.604 1.00 51.64 O
+ATOM 4369 CB PHE A 555 117.236 95.772 121.367 1.00 51.64 C
+ATOM 4370 CG PHE A 555 116.809 96.334 122.690 1.00 51.64 C
+ATOM 4371 CD1 PHE A 555 115.531 96.828 122.868 1.00 51.64 C
+ATOM 4372 CD2 PHE A 555 117.688 96.367 123.759 1.00 51.64 C
+ATOM 4373 CE1 PHE A 555 115.137 97.346 124.084 1.00 51.64 C
+ATOM 4374 CE2 PHE A 555 117.300 96.885 124.976 1.00 51.64 C
+ATOM 4375 CZ PHE A 555 116.023 97.375 125.139 1.00 51.64 C
+ATOM 4376 N ASN A 556 119.980 97.415 120.507 1.00 51.64 N
+ATOM 4377 CA ASN A 556 121.085 98.259 120.950 1.00 51.64 C
+ATOM 4378 C ASN A 556 120.933 99.683 120.430 1.00 51.64 C
+ATOM 4379 O ASN A 556 121.229 100.648 121.145 1.00 51.64 O
+ATOM 4380 CB ASN A 556 122.417 97.660 120.504 1.00 51.64 C
+ATOM 4381 CG ASN A 556 122.888 96.550 121.418 1.00 51.64 C
+ATOM 4382 OD1 ASN A 556 122.344 96.352 122.503 1.00 51.64 O
+ATOM 4383 ND2 ASN A 556 123.907 95.818 120.985 1.00 51.64 N
+ATOM 4384 N MET A 557 120.474 99.836 119.190 1.00 51.64 N
+ATOM 4385 CA MET A 557 120.214 101.153 118.624 1.00 51.64 C
+ATOM 4386 C MET A 557 118.847 101.700 119.005 1.00 51.64 C
+ATOM 4387 O MET A 557 118.703 102.915 119.189 1.00 51.64 O
+ATOM 4388 CB MET A 557 120.329 101.099 117.099 1.00 51.64 C
+ATOM 4389 CG MET A 557 119.859 102.348 116.373 1.00 51.64 C
+ATOM 4390 SD MET A 557 118.195 102.189 115.700 1.00 51.64 S
+ATOM 4391 CE MET A 557 118.463 100.985 114.406 1.00 51.64 C
+ATOM 4392 N LEU A 558 117.842 100.830 119.135 1.00 51.64 N
+ATOM 4393 CA LEU A 558 116.484 101.297 119.393 1.00 51.64 C
+ATOM 4394 C LEU A 558 116.371 102.033 120.723 1.00 51.64 C
+ATOM 4395 O LEU A 558 115.544 102.941 120.858 1.00 51.64 O
+ATOM 4396 CB LEU A 558 115.515 100.116 119.361 1.00 51.64 C
+ATOM 4397 CG LEU A 558 114.619 99.979 118.131 1.00 51.64 C
+ATOM 4398 CD1 LEU A 558 115.423 100.134 116.856 1.00 51.64 C
+ATOM 4399 CD2 LEU A 558 113.900 98.643 118.151 1.00 51.64 C
+ATOM 4400 N ARG A 559 117.187 101.666 121.709 1.00 51.64 N
+ATOM 4401 CA ARG A 559 117.069 102.233 123.047 1.00 51.64 C
+ATOM 4402 C ARG A 559 117.763 103.580 123.200 1.00 51.64 C
+ATOM 4403 O ARG A 559 117.544 104.254 124.211 1.00 51.64 O
+ATOM 4404 CB ARG A 559 117.631 101.253 124.079 1.00 51.64 C
+ATOM 4405 CG ARG A 559 119.141 101.142 124.064 1.00 51.64 C
+ATOM 4406 CD ARG A 559 119.643 100.296 125.218 1.00 51.64 C
+ATOM 4407 NE ARG A 559 120.335 101.096 126.221 1.00 51.64 N
+ATOM 4408 CZ ARG A 559 121.561 101.582 126.080 1.00 51.64 C
+ATOM 4409 NH1 ARG A 559 122.272 101.357 124.987 1.00 51.64 N
+ATOM 4410 NH2 ARG A 559 122.088 102.308 127.061 1.00 51.64 N
+ATOM 4411 N LEU A 560 118.588 103.988 122.235 1.00 51.64 N
+ATOM 4412 CA LEU A 560 119.332 105.235 122.382 1.00 51.64 C
+ATOM 4413 C LEU A 560 118.428 106.450 122.220 1.00 51.64 C
+ATOM 4414 O LEU A 560 118.524 107.408 122.994 1.00 51.64 O
+ATOM 4415 CB LEU A 560 120.475 105.285 121.371 1.00 51.64 C
+ATOM 4416 CG LEU A 560 121.625 104.306 121.600 1.00 51.64 C
+ATOM 4417 CD1 LEU A 560 122.642 104.411 120.478 1.00 51.64 C
+ATOM 4418 CD2 LEU A 560 122.278 104.551 122.947 1.00 51.64 C
+ATOM 4419 N GLY A 561 117.548 106.429 121.227 1.00 51.64 N
+ATOM 4420 CA GLY A 561 116.744 107.606 120.946 1.00 51.64 C
+ATOM 4421 C GLY A 561 117.604 108.713 120.371 1.00 51.64 C
+ATOM 4422 O GLY A 561 118.421 108.491 119.471 1.00 51.64 O
+ATOM 4423 N LYS A 562 117.423 109.925 120.891 1.00 51.64 N
+ATOM 4424 CA LYS A 562 118.192 111.087 120.469 1.00 51.64 C
+ATOM 4425 C LYS A 562 119.402 111.344 121.355 1.00 51.64 C
+ATOM 4426 O LYS A 562 120.082 112.357 121.177 1.00 51.64 O
+ATOM 4427 CB LYS A 562 117.301 112.329 120.444 1.00 51.64 C
+ATOM 4428 CG LYS A 562 116.489 112.491 119.180 1.00 51.64 C
+ATOM 4429 CD LYS A 562 116.618 113.895 118.623 1.00 51.64 C
+ATOM 4430 CE LYS A 562 115.493 114.789 119.110 1.00 51.64 C
+ATOM 4431 NZ LYS A 562 115.444 116.075 118.364 1.00 51.64 N
+ATOM 4432 N SER A 563 119.682 110.453 122.308 1.00 51.64 N
+ATOM 4433 CA SER A 563 120.755 110.692 123.264 1.00 51.64 C
+ATOM 4434 C SER A 563 122.134 110.683 122.619 1.00 51.64 C
+ATOM 4435 O SER A 563 123.075 111.235 123.198 1.00 51.64 O
+ATOM 4436 CB SER A 563 120.700 109.650 124.381 1.00 51.64 C
+ATOM 4437 OG SER A 563 121.645 108.617 124.166 1.00 51.64 O
+ATOM 4438 N GLU A 564 122.276 110.083 121.447 1.00 51.64 N
+ATOM 4439 CA GLU A 564 123.551 109.955 120.761 1.00 51.64 C
+ATOM 4440 C GLU A 564 123.410 110.436 119.328 1.00 51.64 C
+ATOM 4441 O GLU A 564 122.307 110.437 118.771 1.00 51.64 O
+ATOM 4442 CB GLU A 564 124.042 108.500 120.775 1.00 51.64 C
+ATOM 4443 CG GLU A 564 124.198 107.909 122.162 1.00 51.64 C
+ATOM 4444 CD GLU A 564 125.611 108.022 122.689 1.00 51.64 C
+ATOM 4445 OE1 GLU A 564 125.983 109.115 123.165 1.00 51.64 O
+ATOM 4446 OE2 GLU A 564 126.351 107.018 122.631 1.00 51.64 O
+ATOM 4447 N PRO A 565 124.508 110.867 118.706 1.00 51.64 N
+ATOM 4448 CA PRO A 565 124.453 111.229 117.287 1.00 51.64 C
+ATOM 4449 C PRO A 565 124.039 110.040 116.438 1.00 51.64 C
+ATOM 4450 O PRO A 565 124.337 108.888 116.758 1.00 51.64 O
+ATOM 4451 CB PRO A 565 125.888 111.665 116.974 1.00 51.64 C
+ATOM 4452 CG PRO A 565 126.466 112.043 118.287 1.00 51.64 C
+ATOM 4453 CD PRO A 565 125.830 111.142 119.294 1.00 51.64 C
+ATOM 4454 N TRP A 566 123.333 110.331 115.343 1.00 51.64 N
+ATOM 4455 CA TRP A 566 122.829 109.262 114.490 1.00 51.64 C
+ATOM 4456 C TRP A 566 123.952 108.448 113.870 1.00 51.64 C
+ATOM 4457 O TRP A 566 123.722 107.303 113.469 1.00 51.64 O
+ATOM 4458 CB TRP A 566 121.937 109.826 113.386 1.00 51.64 C
+ATOM 4459 CG TRP A 566 122.547 110.951 112.627 1.00 51.64 C
+ATOM 4460 CD1 TRP A 566 122.616 112.256 113.007 1.00 51.64 C
+ATOM 4461 CD2 TRP A 566 123.171 110.873 111.342 1.00 51.64 C
+ATOM 4462 NE1 TRP A 566 123.250 112.996 112.042 1.00 51.64 N
+ATOM 4463 CE2 TRP A 566 123.600 112.169 111.009 1.00 51.64 C
+ATOM 4464 CE3 TRP A 566 123.410 109.830 110.443 1.00 51.64 C
+ATOM 4465 CZ2 TRP A 566 124.254 112.452 109.814 1.00 51.64 C
+ATOM 4466 CZ3 TRP A 566 124.060 110.113 109.260 1.00 51.64 C
+ATOM 4467 CH2 TRP A 566 124.474 111.412 108.955 1.00 51.64 C
+ATOM 4468 N THR A 567 125.155 109.013 113.776 1.00 51.64 N
+ATOM 4469 CA THR A 567 126.297 108.254 113.279 1.00 51.64 C
+ATOM 4470 C THR A 567 126.611 107.076 114.195 1.00 51.64 C
+ATOM 4471 O THR A 567 126.813 105.946 113.732 1.00 51.64 O
+ATOM 4472 CB THR A 567 127.507 109.178 113.148 1.00 51.64 C
+ATOM 4473 OG1 THR A 567 127.227 110.203 112.188 1.00 51.64 O
+ATOM 4474 CG2 THR A 567 128.724 108.399 112.711 1.00 51.64 C
+ATOM 4475 N LEU A 568 126.631 107.321 115.506 1.00 51.64 N
+ATOM 4476 CA LEU A 568 126.886 106.250 116.464 1.00 51.64 C
+ATOM 4477 C LEU A 568 125.769 105.214 116.441 1.00 51.64 C
+ATOM 4478 O LEU A 568 126.029 104.008 116.513 1.00 51.64 O
+ATOM 4479 CB LEU A 568 127.055 106.840 117.863 1.00 51.64 C
+ATOM 4480 CG LEU A 568 128.080 106.202 118.802 1.00 51.64 C
+ATOM 4481 CD1 LEU A 568 128.345 107.116 119.983 1.00 51.64 C
+ATOM 4482 CD2 LEU A 568 127.614 104.842 119.285 1.00 51.64 C
+ATOM 4483 N ALA A 569 124.518 105.666 116.338 1.00 51.64 N
+ATOM 4484 CA ALA A 569 123.397 104.733 116.279 1.00 51.64 C
+ATOM 4485 C ALA A 569 123.468 103.859 115.032 1.00 51.64 C
+ATOM 4486 O ALA A 569 123.196 102.654 115.094 1.00 51.64 O
+ATOM 4487 CB ALA A 569 122.076 105.499 116.326 1.00 51.64 C
+ATOM 4488 N LEU A 570 123.822 104.449 113.889 1.00 51.64 N
+ATOM 4489 CA LEU A 570 123.966 103.672 112.663 1.00 51.64 C
+ATOM 4490 C LEU A 570 125.114 102.676 112.769 1.00 51.64 C
+ATOM 4491 O LEU A 570 124.997 101.534 112.307 1.00 51.64 O
+ATOM 4492 CB LEU A 570 124.171 104.610 111.473 1.00 51.64 C
+ATOM 4493 CG LEU A 570 124.047 104.017 110.069 1.00 51.64 C
+ATOM 4494 CD1 LEU A 570 122.617 103.610 109.778 1.00 51.64 C
+ATOM 4495 CD2 LEU A 570 124.537 105.008 109.034 1.00 51.64 C
+ATOM 4496 N GLU A 571 126.234 103.093 113.366 1.00 51.64 N
+ATOM 4497 CA GLU A 571 127.363 102.185 113.538 1.00 51.64 C
+ATOM 4498 C GLU A 571 127.042 101.064 114.518 1.00 51.64 C
+ATOM 4499 O GLU A 571 127.627 99.979 114.429 1.00 51.64 O
+ATOM 4500 CB GLU A 571 128.591 102.963 114.008 1.00 51.64 C
+ATOM 4501 CG GLU A 571 129.908 102.265 113.745 1.00 51.64 C
+ATOM 4502 CD GLU A 571 130.973 102.645 114.750 1.00 51.64 C
+ATOM 4503 OE1 GLU A 571 130.612 103.030 115.881 1.00 51.64 O
+ATOM 4504 OE2 GLU A 571 132.172 102.560 114.410 1.00 51.64 O
+ATOM 4505 N ASN A 572 126.128 101.308 115.457 1.00 51.64 N
+ATOM 4506 CA ASN A 572 125.752 100.280 116.420 1.00 51.64 C
+ATOM 4507 C ASN A 572 125.057 99.092 115.769 1.00 51.64 C
+ATOM 4508 O ASN A 572 125.009 98.014 116.372 1.00 51.64 O
+ATOM 4509 CB ASN A 572 124.850 100.879 117.497 1.00 51.64 C
+ATOM 4510 CG ASN A 572 125.634 101.551 118.600 1.00 51.64 C
+ATOM 4511 OD1 ASN A 572 126.827 101.812 118.457 1.00 51.64 O
+ATOM 4512 ND2 ASN A 572 124.967 101.838 119.710 1.00 51.64 N
+ATOM 4513 N VAL A 573 124.519 99.256 114.564 1.00 51.64 N
+ATOM 4514 CA VAL A 573 123.835 98.182 113.848 1.00 51.64 C
+ATOM 4515 C VAL A 573 124.628 97.735 112.625 1.00 51.64 C
+ATOM 4516 O VAL A 573 124.959 96.556 112.487 1.00 51.64 O
+ATOM 4517 CB VAL A 573 122.398 98.597 113.461 1.00 51.64 C
+ATOM 4518 CG1 VAL A 573 121.722 97.484 112.684 1.00 51.64 C
+ATOM 4519 CG2 VAL A 573 121.602 98.925 114.695 1.00 51.64 C
+ATOM 4520 N VAL A 574 124.942 98.666 111.719 1.00 51.64 N
+ATOM 4521 CA VAL A 574 125.531 98.286 110.437 1.00 51.64 C
+ATOM 4522 C VAL A 574 127.052 98.258 110.455 1.00 51.64 C
+ATOM 4523 O VAL A 574 127.660 97.749 109.502 1.00 51.64 O
+ATOM 4524 CB VAL A 574 125.052 99.226 109.314 1.00 51.64 C
+ATOM 4525 CG1 VAL A 574 123.551 99.436 109.405 1.00 51.64 C
+ATOM 4526 CG2 VAL A 574 125.784 100.553 109.374 1.00 51.64 C
+ATOM 4527 N GLY A 575 127.687 98.783 111.498 1.00 51.64 N
+ATOM 4528 CA GLY A 575 129.133 98.807 111.556 1.00 51.64 C
+ATOM 4529 C GLY A 575 129.789 99.842 110.673 1.00 51.64 C
+ATOM 4530 O GLY A 575 131.020 99.852 110.567 1.00 51.64 O
+ATOM 4531 N ALA A 576 129.010 100.712 110.039 1.00 51.64 N
+ATOM 4532 CA ALA A 576 129.527 101.747 109.160 1.00 51.64 C
+ATOM 4533 C ALA A 576 129.212 103.117 109.740 1.00 51.64 C
+ATOM 4534 O ALA A 576 128.180 103.314 110.389 1.00 51.64 O
+ATOM 4535 CB ALA A 576 128.939 101.629 107.749 1.00 51.64 C
+ATOM 4536 N LYS A 577 130.114 104.061 109.497 1.00 51.64 N
+ATOM 4537 CA LYS A 577 130.017 105.400 110.059 1.00 51.64 C
+ATOM 4538 C LYS A 577 129.123 106.328 109.251 1.00 51.64 C
+ATOM 4539 O LYS A 577 128.821 107.429 109.718 1.00 51.64 O
+ATOM 4540 CB LYS A 577 131.418 106.014 110.166 1.00 51.64 C
+ATOM 4541 CG LYS A 577 131.607 106.976 111.319 1.00 51.64 C
+ATOM 4542 CD LYS A 577 131.804 106.232 112.625 1.00 51.64 C
+ATOM 4543 CE LYS A 577 133.277 105.973 112.893 1.00 51.64 C
+ATOM 4544 NZ LYS A 577 133.997 107.216 113.286 1.00 51.64 N
+ATOM 4545 N ASN A 578 128.687 105.921 108.062 1.00 51.64 N
+ATOM 4546 CA ASN A 578 127.998 106.838 107.168 1.00 51.64 C
+ATOM 4547 C ASN A 578 127.011 106.063 106.309 1.00 51.64 C
+ATOM 4548 O ASN A 578 127.090 104.838 106.183 1.00 51.64 O
+ATOM 4549 CB ASN A 578 128.996 107.606 106.290 1.00 51.64 C
+ATOM 4550 CG ASN A 578 128.378 108.815 105.612 1.00 51.64 C
+ATOM 4551 OD1 ASN A 578 127.167 108.879 105.408 1.00 51.64 O
+ATOM 4552 ND2 ASN A 578 129.215 109.783 105.259 1.00 51.64 N
+ATOM 4553 N MET A 579 126.076 106.802 105.722 1.00 51.64 N
+ATOM 4554 CA MET A 579 125.051 106.210 104.877 1.00 51.64 C
+ATOM 4555 C MET A 579 125.666 105.639 103.604 1.00 51.64 C
+ATOM 4556 O MET A 579 126.524 106.264 102.974 1.00 51.64 O
+ATOM 4557 CB MET A 579 123.993 107.265 104.552 1.00 51.64 C
+ATOM 4558 CG MET A 579 122.938 106.855 103.554 1.00 51.64 C
+ATOM 4559 SD MET A 579 122.020 108.283 102.940 1.00 51.64 S
+ATOM 4560 CE MET A 579 123.282 109.551 102.967 1.00 51.64 C
+ATOM 4561 N ASN A 580 125.222 104.442 103.227 1.00 51.64 N
+ATOM 4562 CA ASN A 580 125.778 103.700 102.105 1.00 51.64 C
+ATOM 4563 C ASN A 580 124.659 103.309 101.148 1.00 51.64 C
+ATOM 4564 O ASN A 580 123.474 103.504 101.428 1.00 51.64 O
+ATOM 4565 CB ASN A 580 126.533 102.454 102.586 1.00 51.64 C
+ATOM 4566 CG ASN A 580 127.618 102.022 101.625 1.00 51.64 C
+ATOM 4567 OD1 ASN A 580 127.731 102.550 100.519 1.00 51.64 O
+ATOM 4568 ND2 ASN A 580 128.424 101.055 102.041 1.00 51.64 N
+ATOM 4569 N VAL A 581 125.046 102.748 100.003 1.00 51.64 N
+ATOM 4570 CA VAL A 581 124.087 102.382 98.966 1.00 51.64 C
+ATOM 4571 C VAL A 581 124.323 100.954 98.487 1.00 51.64 C
+ATOM 4572 O VAL A 581 123.501 100.392 97.755 1.00 51.64 O
+ATOM 4573 CB VAL A 581 124.150 103.372 97.790 1.00 51.64 C
+ATOM 4574 CG1 VAL A 581 125.198 102.937 96.781 1.00 51.64 C
+ATOM 4575 CG2 VAL A 581 122.793 103.491 97.136 1.00 51.64 C
+ATOM 4576 N ARG A 582 125.447 100.362 98.887 1.00 51.64 N
+ATOM 4577 CA ARG A 582 125.745 98.992 98.475 1.00 51.64 C
+ATOM 4578 C ARG A 582 124.711 97.970 98.942 1.00 51.64 C
+ATOM 4579 O ARG A 582 124.355 97.091 98.137 1.00 51.64 O
+ATOM 4580 CB ARG A 582 127.150 98.600 98.951 1.00 51.64 C
+ATOM 4581 CG ARG A 582 128.273 99.034 98.021 1.00 51.64 C
+ATOM 4582 CD ARG A 582 127.819 99.076 96.571 1.00 51.64 C
+ATOM 4583 NE ARG A 582 127.769 97.748 95.972 1.00 51.64 N
+ATOM 4584 CZ ARG A 582 127.800 97.514 94.667 1.00 51.64 C
+ATOM 4585 NH1 ARG A 582 127.881 98.500 93.789 1.00 51.64 N
+ATOM 4586 NH2 ARG A 582 127.748 96.258 94.232 1.00 51.64 N
+ATOM 4587 N PRO A 583 124.220 97.990 100.190 1.00 51.64 N
+ATOM 4588 CA PRO A 583 123.185 97.011 100.567 1.00 51.64 C
+ATOM 4589 C PRO A 583 121.934 97.081 99.711 1.00 51.64 C
+ATOM 4590 O PRO A 583 121.331 96.040 99.421 1.00 51.64 O
+ATOM 4591 CB PRO A 583 122.892 97.371 102.028 1.00 51.64 C
+ATOM 4592 CG PRO A 583 124.145 97.972 102.511 1.00 51.64 C
+ATOM 4593 CD PRO A 583 124.664 98.769 101.360 1.00 51.64 C
+ATOM 4594 N LEU A 584 121.519 98.282 99.301 1.00 51.64 N
+ATOM 4595 CA LEU A 584 120.344 98.400 98.444 1.00 51.64 C
+ATOM 4596 C LEU A 584 120.589 97.755 97.086 1.00 51.64 C
+ATOM 4597 O LEU A 584 119.706 97.080 96.545 1.00 51.64 O
+ATOM 4598 CB LEU A 584 119.954 99.869 98.284 1.00 51.64 C
+ATOM 4599 CG LEU A 584 118.916 100.226 97.217 1.00 51.64 C
+ATOM 4600 CD1 LEU A 584 117.953 101.266 97.750 1.00 51.64 C
+ATOM 4601 CD2 LEU A 584 119.578 100.730 95.946 1.00 51.64 C
+ATOM 4602 N LEU A 585 121.778 97.958 96.518 1.00 51.64 N
+ATOM 4603 CA LEU A 585 122.095 97.344 95.234 1.00 51.64 C
+ATOM 4604 C LEU A 585 122.217 95.832 95.357 1.00 51.64 C
+ATOM 4605 O LEU A 585 121.893 95.107 94.410 1.00 51.64 O
+ATOM 4606 CB LEU A 585 123.380 97.944 94.666 1.00 51.64 C
+ATOM 4607 CG LEU A 585 123.338 99.437 94.332 1.00 51.64 C
+ATOM 4608 CD1 LEU A 585 124.680 99.908 93.808 1.00 51.64 C
+ATOM 4609 CD2 LEU A 585 122.239 99.738 93.333 1.00 51.64 C
+ATOM 4610 N ASN A 586 122.683 95.340 96.507 1.00 51.64 N
+ATOM 4611 CA ASN A 586 122.713 93.899 96.731 1.00 51.64 C
+ATOM 4612 C ASN A 586 121.310 93.311 96.784 1.00 51.64 C
+ATOM 4613 O ASN A 586 121.110 92.152 96.404 1.00 51.64 O
+ATOM 4614 CB ASN A 586 123.466 93.581 98.021 1.00 51.64 C
+ATOM 4615 CG ASN A 586 124.962 93.488 97.813 1.00 51.64 C
+ATOM 4616 OD1 ASN A 586 125.438 93.397 96.682 1.00 51.64 O
+ATOM 4617 ND2 ASN A 586 125.714 93.510 98.907 1.00 51.64 N
+ATOM 4618 N TYR A 587 120.333 94.088 97.255 1.00 51.64 N
+ATOM 4619 CA TYR A 587 118.959 93.601 97.327 1.00 51.64 C
+ATOM 4620 C TYR A 587 118.392 93.331 95.939 1.00 51.64 C
+ATOM 4621 O TYR A 587 117.678 92.343 95.734 1.00 51.64 O
+ATOM 4622 CB TYR A 587 118.092 94.611 98.078 1.00 51.64 C
+ATOM 4623 CG TYR A 587 116.680 94.147 98.359 1.00 51.64 C
+ATOM 4624 CD1 TYR A 587 116.378 93.445 99.515 1.00 51.64 C
+ATOM 4625 CD2 TYR A 587 115.648 94.422 97.475 1.00 51.64 C
+ATOM 4626 CE1 TYR A 587 115.091 93.025 99.777 1.00 51.64 C
+ATOM 4627 CE2 TYR A 587 114.360 94.005 97.729 1.00 51.64 C
+ATOM 4628 CZ TYR A 587 114.087 93.308 98.879 1.00 51.64 C
+ATOM 4629 OH TYR A 587 112.803 92.890 99.135 1.00 51.64 O
+ATOM 4630 N PHE A 588 118.696 94.197 94.972 1.00 51.64 N
+ATOM 4631 CA PHE A 588 118.150 94.095 93.626 1.00 51.64 C
+ATOM 4632 C PHE A 588 119.131 93.475 92.637 1.00 51.64 C
+ATOM 4633 O PHE A 588 119.015 93.714 91.431 1.00 51.64 O
+ATOM 4634 CB PHE A 588 117.710 95.472 93.130 1.00 51.64 C
+ATOM 4635 CG PHE A 588 116.577 96.064 93.913 1.00 51.64 C
+ATOM 4636 CD1 PHE A 588 115.267 95.786 93.574 1.00 51.64 C
+ATOM 4637 CD2 PHE A 588 116.821 96.900 94.985 1.00 51.64 C
+ATOM 4638 CE1 PHE A 588 114.225 96.329 94.293 1.00 51.64 C
+ATOM 4639 CE2 PHE A 588 115.781 97.446 95.706 1.00 51.64 C
+ATOM 4640 CZ PHE A 588 114.484 97.160 95.360 1.00 51.64 C
+ATOM 4641 N GLU A 589 120.094 92.690 93.120 1.00 51.64 N
+ATOM 4642 CA GLU A 589 121.082 92.092 92.222 1.00 51.64 C
+ATOM 4643 C GLU A 589 120.471 91.127 91.211 1.00 51.64 C
+ATOM 4644 O GLU A 589 120.795 91.242 90.014 1.00 51.64 O
+ATOM 4645 CB GLU A 589 122.184 91.419 93.047 1.00 51.64 C
+ATOM 4646 CG GLU A 589 123.376 90.944 92.232 1.00 51.64 C
+ATOM 4647 CD GLU A 589 124.353 92.059 91.903 1.00 51.64 C
+ATOM 4648 OE1 GLU A 589 124.026 93.240 92.143 1.00 51.64 O
+ATOM 4649 OE2 GLU A 589 125.455 91.751 91.400 1.00 51.64 O
+ATOM 4650 N PRO A 590 119.625 90.157 91.593 1.00 51.64 N
+ATOM 4651 CA PRO A 590 119.009 89.308 90.557 1.00 51.64 C
+ATOM 4652 C PRO A 590 118.164 90.093 89.573 1.00 51.64 C
+ATOM 4653 O PRO A 590 118.203 89.821 88.364 1.00 51.64 O
+ATOM 4654 CB PRO A 590 118.165 88.315 91.370 1.00 51.64 C
+ATOM 4655 CG PRO A 590 118.714 88.364 92.745 1.00 51.64 C
+ATOM 4656 CD PRO A 590 119.203 89.753 92.945 1.00 51.64 C
+ATOM 4657 N LEU A 591 117.412 91.081 90.060 1.00 51.64 N
+ATOM 4658 CA LEU A 591 116.649 91.935 89.160 1.00 51.64 C
+ATOM 4659 C LEU A 591 117.573 92.722 88.245 1.00 51.64 C
+ATOM 4660 O LEU A 591 117.271 92.912 87.063 1.00 51.64 O
+ATOM 4661 CB LEU A 591 115.753 92.879 89.959 1.00 51.64 C
+ATOM 4662 CG LEU A 591 114.899 93.844 89.135 1.00 51.64 C
+ATOM 4663 CD1 LEU A 591 113.916 93.086 88.262 1.00 51.64 C
+ATOM 4664 CD2 LEU A 591 114.176 94.819 90.038 1.00 51.64 C
+ATOM 4665 N PHE A 592 118.705 93.189 88.774 1.00 51.64 N
+ATOM 4666 CA PHE A 592 119.660 93.922 87.951 1.00 51.64 C
+ATOM 4667 C PHE A 592 120.207 93.048 86.830 1.00 51.64 C
+ATOM 4668 O PHE A 592 120.287 93.484 85.675 1.00 51.64 O
+ATOM 4669 CB PHE A 592 120.796 94.456 88.823 1.00 51.64 C
+ATOM 4670 CG PHE A 592 121.705 95.418 88.117 1.00 51.64 C
+ATOM 4671 CD1 PHE A 592 121.218 96.256 87.130 1.00 51.64 C
+ATOM 4672 CD2 PHE A 592 123.047 95.489 88.444 1.00 51.64 C
+ATOM 4673 CE1 PHE A 592 122.052 97.141 86.481 1.00 51.64 C
+ATOM 4674 CE2 PHE A 592 123.884 96.374 87.797 1.00 51.64 C
+ATOM 4675 CZ PHE A 592 123.385 97.200 86.815 1.00 51.64 C
+ATOM 4676 N THR A 593 120.581 91.807 87.149 1.00 51.64 N
+ATOM 4677 CA THR A 593 121.085 90.901 86.122 1.00 51.64 C
+ATOM 4678 C THR A 593 120.016 90.593 85.082 1.00 51.64 C
+ATOM 4679 O THR A 593 120.299 90.560 83.876 1.00 51.64 O
+ATOM 4680 CB THR A 593 121.595 89.610 86.762 1.00 51.64 C
+ATOM 4681 OG1 THR A 593 122.487 89.929 87.836 1.00 51.64 O
+ATOM 4682 CG2 THR A 593 122.330 88.763 85.738 1.00 51.64 C
+ATOM 4683 N TRP A 594 118.778 90.365 85.528 1.00 51.64 N
+ATOM 4684 CA TRP A 594 117.697 90.094 84.587 1.00 51.64 C
+ATOM 4685 C TRP A 594 117.451 91.287 83.671 1.00 51.64 C
+ATOM 4686 O TRP A 594 117.238 91.121 82.464 1.00 51.64 O
+ATOM 4687 CB TRP A 594 116.425 89.725 85.346 1.00 51.64 C
+ATOM 4688 CG TRP A 594 115.358 89.164 84.473 1.00 51.64 C
+ATOM 4689 CD1 TRP A 594 115.287 87.898 83.980 1.00 51.64 C
+ATOM 4690 CD2 TRP A 594 114.204 89.852 83.982 1.00 51.64 C
+ATOM 4691 NE1 TRP A 594 114.161 87.753 83.211 1.00 51.64 N
+ATOM 4692 CE2 TRP A 594 113.479 88.940 83.196 1.00 51.64 C
+ATOM 4693 CE3 TRP A 594 113.716 91.152 84.129 1.00 51.64 C
+ATOM 4694 CZ2 TRP A 594 112.292 89.285 82.561 1.00 51.64 C
+ATOM 4695 CZ3 TRP A 594 112.538 91.492 83.498 1.00 51.64 C
+ATOM 4696 CH2 TRP A 594 111.839 90.563 82.724 1.00 51.64 C
+ATOM 4697 N LEU A 595 117.481 92.499 84.228 1.00 51.64 N
+ATOM 4698 CA LEU A 595 117.295 93.696 83.416 1.00 51.64 C
+ATOM 4699 C LEU A 595 118.423 93.858 82.410 1.00 51.64 C
+ATOM 4700 O LEU A 595 118.187 94.241 81.259 1.00 51.64 O
+ATOM 4701 CB LEU A 595 117.202 94.929 84.314 1.00 51.64 C
+ATOM 4702 CG LEU A 595 115.942 95.077 85.165 1.00 51.64 C
+ATOM 4703 CD1 LEU A 595 116.167 96.085 86.279 1.00 51.64 C
+ATOM 4704 CD2 LEU A 595 114.758 95.474 84.310 1.00 51.64 C
+ATOM 4705 N LYS A 596 119.661 93.585 82.828 1.00 51.64 N
+ATOM 4706 CA LYS A 596 120.786 93.688 81.905 1.00 51.64 C
+ATOM 4707 C LYS A 596 120.660 92.680 80.771 1.00 51.64 C
+ATOM 4708 O LYS A 596 120.985 92.987 79.619 1.00 51.64 O
+ATOM 4709 CB LYS A 596 122.102 93.500 82.658 1.00 51.64 C
+ATOM 4710 CG LYS A 596 122.403 94.609 83.650 1.00 51.64 C
+ATOM 4711 CD LYS A 596 123.841 95.073 83.554 1.00 51.64 C
+ATOM 4712 CE LYS A 596 124.798 93.990 84.008 1.00 51.64 C
+ATOM 4713 NZ LYS A 596 124.526 93.567 85.408 1.00 51.64 N
+ATOM 4714 N ASP A 597 120.195 91.468 81.079 1.00 51.64 N
+ATOM 4715 CA ASP A 597 119.972 90.480 80.028 1.00 51.64 C
+ATOM 4716 C ASP A 597 118.861 90.921 79.080 1.00 51.64 C
+ATOM 4717 O ASP A 597 118.974 90.761 77.860 1.00 51.64 O
+ATOM 4718 CB ASP A 597 119.645 89.123 80.651 1.00 51.64 C
+ATOM 4719 CG ASP A 597 119.857 87.967 79.689 1.00 51.64 C
+ATOM 4720 OD1 ASP A 597 119.881 88.197 78.463 1.00 51.64 O
+ATOM 4721 OD2 ASP A 597 120.000 86.821 80.165 1.00 51.64 O
+ATOM 4722 N GLN A 598 117.780 91.483 79.623 1.00 51.64 N
+ATOM 4723 CA GLN A 598 116.629 91.856 78.809 1.00 51.64 C
+ATOM 4724 C GLN A 598 116.840 93.152 78.033 1.00 51.64 C
+ATOM 4725 O GLN A 598 116.105 93.412 77.075 1.00 51.64 O
+ATOM 4726 CB GLN A 598 115.388 91.975 79.699 1.00 51.64 C
+ATOM 4727 CG GLN A 598 114.071 92.074 78.947 1.00 51.64 C
+ATOM 4728 CD GLN A 598 113.247 90.810 79.050 1.00 51.64 C
+ATOM 4729 OE1 GLN A 598 113.787 89.706 79.116 1.00 51.64 O
+ATOM 4730 NE2 GLN A 598 111.928 90.963 79.062 1.00 51.64 N
+ATOM 4731 N ASN A 599 117.828 93.961 78.411 1.00 51.64 N
+ATOM 4732 CA ASN A 599 118.072 95.252 77.784 1.00 51.64 C
+ATOM 4733 C ASN A 599 119.183 95.199 76.742 1.00 51.64 C
+ATOM 4734 O ASN A 599 119.709 96.246 76.353 1.00 51.64 O
+ATOM 4735 CB ASN A 599 118.407 96.298 78.848 1.00 51.64 C
+ATOM 4736 CG ASN A 599 117.214 96.663 79.703 1.00 51.64 C
+ATOM 4737 OD1 ASN A 599 116.066 96.506 79.289 1.00 51.64 O
+ATOM 4738 ND2 ASN A 599 117.479 97.153 80.906 1.00 51.64 N
+ATOM 4739 N LYS A 600 119.551 94.001 76.284 1.00 51.64 N
+ATOM 4740 CA LYS A 600 120.680 93.878 75.368 1.00 51.64 C
+ATOM 4741 C LYS A 600 120.366 94.451 73.992 1.00 51.64 C
+ATOM 4742 O LYS A 600 121.281 94.881 73.281 1.00 51.64 O
+ATOM 4743 CB LYS A 600 121.102 92.415 75.253 1.00 51.64 C
+ATOM 4744 CG LYS A 600 119.993 91.477 74.797 1.00 51.64 C
+ATOM 4745 CD LYS A 600 120.414 90.005 74.814 1.00 51.64 C
+ATOM 4746 CE LYS A 600 121.909 89.791 74.592 1.00 51.64 C
+ATOM 4747 NZ LYS A 600 122.416 90.377 73.314 1.00 51.64 N
+ATOM 4748 N ASN A 601 119.095 94.469 73.598 1.00 51.64 N
+ATOM 4749 CA ASN A 601 118.697 94.977 72.293 1.00 51.64 C
+ATOM 4750 C ASN A 601 118.071 96.365 72.360 1.00 51.64 C
+ATOM 4751 O ASN A 601 117.512 96.828 71.361 1.00 51.64 O
+ATOM 4752 CB ASN A 601 117.728 94.001 71.623 1.00 51.64 C
+ATOM 4753 CG ASN A 601 118.439 92.847 70.946 1.00 51.64 C
+ATOM 4754 OD1 ASN A 601 119.667 92.760 70.971 1.00 51.64 O
+ATOM 4755 ND2 ASN A 601 117.670 91.953 70.336 1.00 51.64 N
+ATOM 4756 N SER A 602 118.150 97.035 73.502 1.00 51.64 N
+ATOM 4757 CA SER A 602 117.563 98.355 73.687 1.00 51.64 C
+ATOM 4758 C SER A 602 118.655 99.362 74.034 1.00 51.64 C
+ATOM 4759 O SER A 602 119.837 99.025 74.135 1.00 51.64 O
+ATOM 4760 CB SER A 602 116.484 98.324 74.772 1.00 51.64 C
+ATOM 4761 OG SER A 602 116.962 97.699 75.949 1.00 51.64 O
+ATOM 4762 N PHE A 603 118.244 100.612 74.218 1.00 51.64 N
+ATOM 4763 CA PHE A 603 119.147 101.702 74.560 1.00 51.64 C
+ATOM 4764 C PHE A 603 118.943 102.091 76.017 1.00 51.64 C
+ATOM 4765 O PHE A 603 117.807 102.304 76.453 1.00 51.64 O
+ATOM 4766 CB PHE A 603 118.914 102.912 73.652 1.00 51.64 C
+ATOM 4767 CG PHE A 603 119.840 104.063 73.924 1.00 51.64 C
+ATOM 4768 CD1 PHE A 603 119.364 105.361 73.940 1.00 51.64 C
+ATOM 4769 CD2 PHE A 603 121.186 103.847 74.158 1.00 51.64 C
+ATOM 4770 CE1 PHE A 603 120.212 106.422 74.189 1.00 51.64 C
+ATOM 4771 CE2 PHE A 603 122.038 104.905 74.407 1.00 51.64 C
+ATOM 4772 CZ PHE A 603 121.550 106.193 74.423 1.00 51.64 C
+ATOM 4773 N VAL A 604 120.039 102.182 76.761 1.00 51.64 N
+ATOM 4774 CA VAL A 604 120.014 102.605 78.156 1.00 51.64 C
+ATOM 4775 C VAL A 604 120.487 104.050 78.214 1.00 51.64 C
+ATOM 4776 O VAL A 604 121.608 104.363 77.795 1.00 51.64 O
+ATOM 4777 CB VAL A 604 120.890 101.698 79.034 1.00 51.64 C
+ATOM 4778 CG1 VAL A 604 120.779 102.108 80.490 1.00 51.64 C
+ATOM 4779 CG2 VAL A 604 120.491 100.246 78.854 1.00 51.64 C
+ATOM 4780 N GLY A 605 119.638 104.928 78.731 1.00 51.64 N
+ATOM 4781 CA GLY A 605 119.897 106.353 78.749 1.00 51.64 C
+ATOM 4782 C GLY A 605 118.787 107.128 78.068 1.00 51.64 C
+ATOM 4783 O GLY A 605 117.884 106.571 77.448 1.00 51.64 O
+ATOM 4784 N TRP A 606 118.878 108.449 78.200 1.00 51.64 N
+ATOM 4785 CA TRP A 606 117.869 109.336 77.643 1.00 51.64 C
+ATOM 4786 C TRP A 606 118.526 110.606 77.126 1.00 51.64 C
+ATOM 4787 O TRP A 606 119.639 110.962 77.519 1.00 51.64 O
+ATOM 4788 CB TRP A 606 116.786 109.682 78.675 1.00 51.64 C
+ATOM 4789 CG TRP A 606 117.317 110.246 79.956 1.00 51.64 C
+ATOM 4790 CD1 TRP A 606 117.693 111.534 80.190 1.00 51.64 C
+ATOM 4791 CD2 TRP A 606 117.525 109.538 81.183 1.00 51.64 C
+ATOM 4792 NE1 TRP A 606 118.124 111.673 81.485 1.00 51.64 N
+ATOM 4793 CE2 TRP A 606 118.031 110.461 82.115 1.00 51.64 C
+ATOM 4794 CE3 TRP A 606 117.334 108.213 81.582 1.00 51.64 C
+ATOM 4795 CZ2 TRP A 606 118.347 110.103 83.421 1.00 51.64 C
+ATOM 4796 CZ3 TRP A 606 117.649 107.861 82.877 1.00 51.64 C
+ATOM 4797 CH2 TRP A 606 118.150 108.800 83.781 1.00 51.64 C
+ATOM 4798 N SER A 607 117.817 111.285 76.230 1.00 51.64 N
+ATOM 4799 CA SER A 607 118.259 112.545 75.650 1.00 51.64 C
+ATOM 4800 C SER A 607 117.396 113.677 76.187 1.00 51.64 C
+ATOM 4801 O SER A 607 116.165 113.574 76.199 1.00 51.64 O
+ATOM 4802 CB SER A 607 118.186 112.502 74.124 1.00 51.64 C
+ATOM 4803 OG SER A 607 116.946 113.008 73.661 1.00 51.64 O
+ATOM 4804 N THR A 608 118.046 114.755 76.627 1.00 51.64 N
+ATOM 4805 CA THR A 608 117.319 115.881 77.202 1.00 51.64 C
+ATOM 4806 C THR A 608 116.580 116.682 76.136 1.00 51.64 C
+ATOM 4807 O THR A 608 115.554 117.307 76.431 1.00 51.64 O
+ATOM 4808 CB THR A 608 118.293 116.778 77.969 1.00 51.64 C
+ATOM 4809 OG1 THR A 608 119.021 115.989 78.918 1.00 51.64 O
+ATOM 4810 CG2 THR A 608 117.554 117.883 78.710 1.00 51.64 C
+ATOM 4811 N ASP A 609 117.070 116.660 74.896 1.00 52.33 N
+ATOM 4812 CA ASP A 609 116.521 117.528 73.859 1.00 52.33 C
+ATOM 4813 C ASP A 609 115.080 117.170 73.514 1.00 52.33 C
+ATOM 4814 O ASP A 609 114.257 118.062 73.280 1.00 52.33 O
+ATOM 4815 CB ASP A 609 117.400 117.466 72.611 1.00 52.33 C
+ATOM 4816 CG ASP A 609 118.754 118.112 72.821 1.00 52.33 C
+ATOM 4817 OD1 ASP A 609 118.854 119.023 73.669 1.00 52.33 O
+ATOM 4818 OD2 ASP A 609 119.719 117.710 72.137 1.00 52.33 O
+ATOM 4819 N TRP A 610 114.756 115.879 73.465 1.00 51.64 N
+ATOM 4820 CA TRP A 610 113.445 115.463 72.981 1.00 51.64 C
+ATOM 4821 C TRP A 610 112.334 115.931 73.911 1.00 51.64 C
+ATOM 4822 O TRP A 610 112.441 115.835 75.137 1.00 51.64 O
+ATOM 4823 CB TRP A 610 113.387 113.944 72.830 1.00 51.64 C
+ATOM 4824 CG TRP A 610 112.094 113.464 72.247 1.00 51.64 C
+ATOM 4825 CD1 TRP A 610 111.789 113.333 70.924 1.00 51.64 C
+ATOM 4826 CD2 TRP A 610 110.928 113.050 72.968 1.00 51.64 C
+ATOM 4827 NE1 TRP A 610 110.507 112.864 70.777 1.00 51.64 N
+ATOM 4828 CE2 TRP A 610 109.958 112.682 72.018 1.00 51.64 C
+ATOM 4829 CE3 TRP A 610 110.612 112.955 74.327 1.00 51.64 C
+ATOM 4830 CZ2 TRP A 610 108.695 112.225 72.381 1.00 51.64 C
+ATOM 4831 CZ3 TRP A 610 109.358 112.502 74.685 1.00 51.64 C
+ATOM 4832 CH2 TRP A 610 108.414 112.143 73.716 1.00 51.64 C
+ATOM 4833 N SER A 611 111.256 116.439 73.312 1.00 51.64 N
+ATOM 4834 CA SER A 611 110.080 116.899 74.029 1.00 51.64 C
+ATOM 4835 C SER A 611 108.831 116.450 73.283 1.00 51.64 C
+ATOM 4836 O SER A 611 108.833 116.405 72.044 1.00 51.64 O
+ATOM 4837 CB SER A 611 110.075 118.425 74.175 1.00 51.64 C
+ATOM 4838 OG SER A 611 108.756 118.916 74.318 1.00 51.64 O
+ATOM 4839 N PRO A 612 107.760 116.103 74.002 1.00 51.64 N
+ATOM 4840 CA PRO A 612 106.526 115.684 73.318 1.00 51.64 C
+ATOM 4841 C PRO A 612 105.931 116.759 72.428 1.00 51.64 C
+ATOM 4842 O PRO A 612 105.344 116.435 71.388 1.00 51.64 O
+ATOM 4843 CB PRO A 612 105.587 115.328 74.478 1.00 51.64 C
+ATOM 4844 CG PRO A 612 106.485 115.060 75.633 1.00 51.64 C
+ATOM 4845 CD PRO A 612 107.644 115.990 75.464 1.00 51.64 C
+ATOM 4846 N TYR A 613 106.062 118.029 72.801 1.00 51.64 N
+ATOM 4847 CA TYR A 613 105.525 119.129 72.015 1.00 51.64 C
+ATOM 4848 C TYR A 613 106.530 119.697 71.023 1.00 51.64 C
+ATOM 4849 O TYR A 613 106.212 120.670 70.332 1.00 51.64 O
+ATOM 4850 CB TYR A 613 105.027 120.246 72.938 1.00 51.64 C
+ATOM 4851 CG TYR A 613 106.045 120.722 73.950 1.00 51.64 C
+ATOM 4852 CD1 TYR A 613 106.976 121.697 73.623 1.00 51.64 C
+ATOM 4853 CD2 TYR A 613 106.060 120.210 75.239 1.00 51.64 C
+ATOM 4854 CE1 TYR A 613 107.903 122.138 74.547 1.00 51.64 C
+ATOM 4855 CE2 TYR A 613 106.983 120.646 76.169 1.00 51.64 C
+ATOM 4856 CZ TYR A 613 107.902 121.609 75.817 1.00 51.64 C
+ATOM 4857 OH TYR A 613 108.822 122.046 76.741 1.00 51.64 O
+ATOM 4858 N ALA A 614 107.724 119.122 70.935 1.00 51.64 N
+ATOM 4859 CA ALA A 614 108.746 119.616 70.022 1.00 51.64 C
+ATOM 4860 C ALA A 614 108.394 119.282 68.577 1.00 51.64 C
+ATOM 4861 O ALA A 614 107.951 120.146 67.821 1.00 51.64 O
+ATOM 4862 CB ALA A 614 110.103 119.040 70.385 1.00 51.64 C
+TER 4863 ALA A 614
+HETATM 4864 C1 NAG A 901 82.177 109.016 122.836 1.00 66.42 C
+HETATM 4865 C2 NAG A 901 80.755 109.519 122.624 1.00 66.42 C
+HETATM 4866 C3 NAG A 901 79.743 108.399 122.886 1.00 66.42 C
+HETATM 4867 C4 NAG A 901 80.220 107.447 123.980 1.00 66.42 C
+HETATM 4868 C5 NAG A 901 81.620 106.904 123.694 1.00 66.42 C
+HETATM 4869 C6 NAG A 901 81.620 105.446 123.297 1.00 66.42 C
+HETATM 4870 C7 NAG A 901 79.702 111.687 123.093 1.00 66.42 C
+HETATM 4871 C8 NAG A 901 79.525 112.786 124.096 1.00 66.42 C
+HETATM 4872 N2 NAG A 901 80.477 110.666 123.473 1.00 66.42 N
+HETATM 4873 O3 NAG A 901 79.515 107.678 121.681 1.00 66.42 O
+HETATM 4874 O4 NAG A 901 80.223 108.114 125.237 1.00 66.42 O
+HETATM 4875 O5 NAG A 901 82.223 107.628 122.614 1.00 66.42 O
+HETATM 4876 O6 NAG A 901 82.736 105.132 122.475 1.00 66.42 O
+HETATM 4877 O7 NAG A 901 79.167 111.720 121.990 1.00 66.42 O
+HETATM 4878 C1 NAG A 902 125.134 114.481 132.520 1.00 67.48 C
+HETATM 4879 C2 NAG A 902 126.264 113.770 133.281 1.00 67.48 C
+HETATM 4880 C3 NAG A 902 125.745 112.477 133.907 1.00 67.48 C
+HETATM 4881 C4 NAG A 902 124.506 112.746 134.750 1.00 67.48 C
+HETATM 4882 C5 NAG A 902 123.458 113.485 133.925 1.00 67.48 C
+HETATM 4883 C6 NAG A 902 122.243 113.881 134.731 1.00 67.48 C
+HETATM 4884 C7 NAG A 902 128.650 113.397 132.836 1.00 67.48 C
+HETATM 4885 C8 NAG A 902 129.683 113.101 131.790 1.00 67.48 C
+HETATM 4886 N2 NAG A 902 127.389 113.490 132.404 1.00 67.48 N
+HETATM 4887 O3 NAG A 902 126.764 111.895 134.712 1.00 67.48 O
+HETATM 4888 O4 NAG A 902 123.957 111.517 135.211 1.00 67.48 O
+HETATM 4889 O5 NAG A 902 124.020 114.696 133.401 1.00 67.48 O
+HETATM 4890 O6 NAG A 902 122.587 114.173 136.079 1.00 67.48 O
+HETATM 4891 O7 NAG A 902 128.945 113.544 134.018 1.00 67.48 O
+HETATM 4892 C1 NAG A 903 104.505 86.814 126.487 1.00 60.23 C
+HETATM 4893 C2 NAG A 903 105.410 86.145 127.519 1.00 60.23 C
+HETATM 4894 C3 NAG A 903 105.313 84.628 127.402 1.00 60.23 C
+HETATM 4895 C4 NAG A 903 103.860 84.182 127.495 1.00 60.23 C
+HETATM 4896 C5 NAG A 903 103.014 84.928 126.468 1.00 60.23 C
+HETATM 4897 C6 NAG A 903 101.538 84.625 126.585 1.00 60.23 C
+HETATM 4898 C7 NAG A 903 107.465 87.205 128.340 1.00 60.23 C
+HETATM 4899 C8 NAG A 903 108.877 87.588 128.015 1.00 60.23 C
+HETATM 4900 N2 NAG A 903 106.787 86.584 127.369 1.00 60.23 N
+HETATM 4901 O3 NAG A 903 106.076 84.021 128.438 1.00 60.23 O
+HETATM 4902 O4 NAG A 903 103.763 82.782 127.256 1.00 60.23 O
+HETATM 4903 O5 NAG A 903 103.161 86.344 126.649 1.00 60.23 O
+HETATM 4904 O6 NAG A 903 100.854 85.644 127.300 1.00 60.23 O
+HETATM 4905 O7 NAG A 903 106.961 87.446 129.433 1.00 60.23 O
+HETATM 4906 C1 NAG A 904 114.852 80.326 86.328 1.00 61.47 C
+HETATM 4907 C2 NAG A 904 115.717 81.115 85.344 1.00 61.47 C
+HETATM 4908 C3 NAG A 904 115.732 80.430 83.980 1.00 61.47 C
+HETATM 4909 C4 NAG A 904 116.152 78.974 84.125 1.00 61.47 C
+HETATM 4910 C5 NAG A 904 115.276 78.269 85.157 1.00 61.47 C
+HETATM 4911 C6 NAG A 904 115.720 76.853 85.440 1.00 61.47 C
+HETATM 4912 C7 NAG A 904 114.073 82.879 84.788 1.00 61.47 C
+HETATM 4913 C8 NAG A 904 113.829 84.357 84.750 1.00 61.47 C
+HETATM 4914 N2 NAG A 904 115.279 82.499 85.229 1.00 61.47 N
+HETATM 4915 O3 NAG A 904 116.632 81.113 83.116 1.00 61.47 O
+HETATM 4916 O4 NAG A 904 116.031 78.306 82.874 1.00 61.47 O
+HETATM 4917 O5 NAG A 904 115.323 78.975 86.407 1.00 61.47 O
+HETATM 4918 O6 NAG A 904 117.113 76.692 85.211 1.00 61.47 O
+HETATM 4919 O7 NAG A 904 113.217 82.072 84.436 1.00 61.47 O
+HETATM 4920 ZN ZN A 905 105.404 104.092 109.905 1.00 61.69 ZN
+ATOM 4921 N THR B 333 92.143 87.950 174.493 1.00112.97 N
+ATOM 4922 CA THR B 333 93.414 88.311 173.876 1.00112.97 C
+ATOM 4923 C THR B 333 93.246 89.495 172.930 1.00112.97 C
+ATOM 4924 O THR B 333 92.394 89.476 172.042 1.00112.97 O
+ATOM 4925 CB THR B 333 94.021 87.127 173.101 1.00112.97 C
+ATOM 4926 OG1 THR B 333 93.036 86.574 172.219 1.00112.97 O
+ATOM 4927 CG2 THR B 333 94.497 86.049 174.062 1.00112.97 C
+ATOM 4928 N ASN B 334 94.065 90.526 173.127 1.00112.16 N
+ATOM 4929 CA ASN B 334 94.018 91.732 172.302 1.00112.16 C
+ATOM 4930 C ASN B 334 94.983 91.554 171.136 1.00112.16 C
+ATOM 4931 O ASN B 334 96.199 91.686 171.292 1.00112.16 O
+ATOM 4932 CB ASN B 334 94.360 92.965 173.132 1.00112.16 C
+ATOM 4933 CG ASN B 334 95.509 92.723 174.091 1.00112.16 C
+ATOM 4934 OD1 ASN B 334 95.828 91.580 174.421 1.00112.16 O
+ATOM 4935 ND2 ASN B 334 96.140 93.800 174.543 1.00112.16 N
+ATOM 4936 N LEU B 335 94.437 91.254 169.960 1.00107.91 N
+ATOM 4937 CA LEU B 335 95.261 91.074 168.774 1.00107.91 C
+ATOM 4938 C LEU B 335 95.808 92.412 168.291 1.00107.91 C
+ATOM 4939 O LEU B 335 95.200 93.468 168.491 1.00107.91 O
+ATOM 4940 CB LEU B 335 94.454 90.406 167.660 1.00107.91 C
+ATOM 4941 CG LEU B 335 94.634 88.898 167.468 1.00107.91 C
+ATOM 4942 CD1 LEU B 335 96.020 88.585 166.926 1.00107.91 C
+ATOM 4943 CD2 LEU B 335 94.379 88.147 168.767 1.00107.91 C
+ATOM 4944 N CYS B 336 96.968 92.360 167.652 1.00102.99 N
+ATOM 4945 CA CYS B 336 97.581 93.567 167.111 1.00102.99 C
+ATOM 4946 C CYS B 336 96.763 94.071 165.930 1.00102.99 C
+ATOM 4947 O CYS B 336 96.532 93.313 164.980 1.00102.99 O
+ATOM 4948 CB CYS B 336 99.019 93.289 166.692 1.00102.99 C
+ATOM 4949 SG CYS B 336 100.175 93.146 168.079 1.00102.99 S
+ATOM 4950 N PRO B 337 96.314 95.324 165.938 1.00 95.03 N
+ATOM 4951 CA PRO B 337 95.383 95.783 164.900 1.00 95.03 C
+ATOM 4952 C PRO B 337 96.041 95.976 163.544 1.00 95.03 C
+ATOM 4953 O PRO B 337 96.158 97.106 163.059 1.00 95.03 O
+ATOM 4954 CB PRO B 337 94.868 97.112 165.463 1.00 95.03 C
+ATOM 4955 CG PRO B 337 95.992 97.607 166.306 1.00 95.03 C
+ATOM 4956 CD PRO B 337 96.618 96.382 166.918 1.00 95.03 C
+ATOM 4957 N PHE B 338 96.469 94.881 162.919 1.00 87.99 N
+ATOM 4958 CA PHE B 338 97.009 94.951 161.568 1.00 87.99 C
+ATOM 4959 C PHE B 338 95.870 94.914 160.560 1.00 87.99 C
+ATOM 4960 O PHE B 338 95.899 94.132 159.605 1.00 87.99 O
+ATOM 4961 CB PHE B 338 97.983 93.800 161.316 1.00 87.99 C
+ATOM 4962 CG PHE B 338 99.424 94.204 161.376 1.00 87.99 C
+ATOM 4963 CD1 PHE B 338 99.821 95.281 162.148 1.00 87.99 C
+ATOM 4964 CD2 PHE B 338 100.383 93.502 160.669 1.00 87.99 C
+ATOM 4965 CE1 PHE B 338 101.148 95.656 162.210 1.00 87.99 C
+ATOM 4966 CE2 PHE B 338 101.712 93.870 160.727 1.00 87.99 C
+ATOM 4967 CZ PHE B 338 102.095 94.949 161.499 1.00 87.99 C
+ATOM 4968 N ASP B 339 94.863 95.761 160.766 1.00 85.53 N
+ATOM 4969 CA ASP B 339 93.708 95.808 159.882 1.00 85.53 C
+ATOM 4970 C ASP B 339 93.294 97.217 159.495 1.00 85.53 C
+ATOM 4971 O ASP B 339 92.488 97.361 158.573 1.00 85.53 O
+ATOM 4972 CB ASP B 339 92.509 95.097 160.527 1.00 85.53 C
+ATOM 4973 CG ASP B 339 92.559 95.127 162.042 1.00 85.53 C
+ATOM 4974 OD1 ASP B 339 92.649 96.234 162.613 1.00 85.53 O
+ATOM 4975 OD2 ASP B 339 92.508 94.044 162.662 1.00 85.53 O
+ATOM 4976 N GLU B 340 93.797 98.253 160.162 1.00 81.92 N
+ATOM 4977 CA GLU B 340 93.526 99.624 159.753 1.00 81.92 C
+ATOM 4978 C GLU B 340 94.605 100.175 158.833 1.00 81.92 C
+ATOM 4979 O GLU B 340 94.314 101.037 157.995 1.00 81.92 O
+ATOM 4980 CB GLU B 340 93.391 100.527 160.981 1.00 81.92 C
+ATOM 4981 CG GLU B 340 92.336 100.070 161.977 1.00 81.92 C
+ATOM 4982 CD GLU B 340 91.091 99.526 161.304 1.00 81.92 C
+ATOM 4983 OE1 GLU B 340 90.289 100.335 160.791 1.00 81.92 O
+ATOM 4984 OE2 GLU B 340 90.913 98.290 161.290 1.00 81.92 O
+ATOM 4985 N VAL B 341 95.843 99.696 158.972 1.00 75.63 N
+ATOM 4986 CA VAL B 341 96.923 100.147 158.099 1.00 75.63 C
+ATOM 4987 C VAL B 341 96.680 99.681 156.670 1.00 75.63 C
+ATOM 4988 O VAL B 341 96.770 100.464 155.717 1.00 75.63 O
+ATOM 4989 CB VAL B 341 98.281 99.653 158.630 1.00 75.63 C
+ATOM 4990 CG1 VAL B 341 99.315 99.629 157.514 1.00 75.63 C
+ATOM 4991 CG2 VAL B 341 98.753 100.529 159.775 1.00 75.63 C
+ATOM 4992 N PHE B 342 96.356 98.402 156.500 1.00 71.95 N
+ATOM 4993 CA PHE B 342 96.196 97.814 155.178 1.00 71.95 C
+ATOM 4994 C PHE B 342 94.825 98.062 154.568 1.00 71.95 C
+ATOM 4995 O PHE B 342 94.630 97.755 153.387 1.00 71.95 O
+ATOM 4996 CB PHE B 342 96.443 96.304 155.235 1.00 71.95 C
+ATOM 4997 CG PHE B 342 97.866 95.926 155.521 1.00 71.95 C
+ATOM 4998 CD1 PHE B 342 98.374 95.996 156.806 1.00 71.95 C
+ATOM 4999 CD2 PHE B 342 98.692 95.480 154.505 1.00 71.95 C
+ATOM 5000 CE1 PHE B 342 99.681 95.639 157.069 1.00 71.95 C
+ATOM 5001 CE2 PHE B 342 99.998 95.123 154.762 1.00 71.95 C
+ATOM 5002 CZ PHE B 342 100.493 95.202 156.046 1.00 71.95 C
+ATOM 5003 N ASN B 343 93.874 98.603 155.331 1.00 76.72 N
+ATOM 5004 CA ASN B 343 92.499 98.739 154.865 1.00 76.72 C
+ATOM 5005 C ASN B 343 91.972 100.159 155.038 1.00 76.72 C
+ATOM 5006 O ASN B 343 90.754 100.361 155.080 1.00 76.72 O
+ATOM 5007 CB ASN B 343 91.592 97.745 155.594 1.00 76.72 C
+ATOM 5008 CG ASN B 343 90.393 97.324 154.769 1.00 76.72 C
+ATOM 5009 OD1 ASN B 343 89.263 97.718 155.057 1.00 76.72 O
+ATOM 5010 ND2 ASN B 343 90.633 96.514 153.741 1.00 76.72 N
+ATOM 5011 N ALA B 344 92.859 101.144 155.143 1.00 68.22 N
+ATOM 5012 CA ALA B 344 92.431 102.526 155.300 1.00 68.22 C
+ATOM 5013 C ALA B 344 91.746 103.026 154.034 1.00 68.22 C
+ATOM 5014 O ALA B 344 92.002 102.545 152.928 1.00 68.22 O
+ATOM 5015 CB ALA B 344 93.624 103.419 155.640 1.00 68.22 C
+ATOM 5016 N THR B 345 90.853 104.002 154.209 1.00 64.87 N
+ATOM 5017 CA THR B 345 90.142 104.560 153.064 1.00 64.87 C
+ATOM 5018 C THR B 345 91.050 105.446 152.219 1.00 64.87 C
+ATOM 5019 O THR B 345 90.951 105.447 150.986 1.00 64.87 O
+ATOM 5020 CB THR B 345 88.916 105.344 153.534 1.00 64.87 C
+ATOM 5021 OG1 THR B 345 88.429 106.160 152.461 1.00 64.87 O
+ATOM 5022 CG2 THR B 345 89.264 106.223 154.727 1.00 64.87 C
+ATOM 5023 N THR B 346 91.936 106.207 152.860 1.00 63.55 N
+ATOM 5024 CA THR B 346 92.865 107.089 152.169 1.00 63.55 C
+ATOM 5025 C THR B 346 94.259 106.914 152.747 1.00 63.55 C
+ATOM 5026 O THR B 346 94.418 106.642 153.940 1.00 63.55 O
+ATOM 5027 CB THR B 346 92.441 108.558 152.280 1.00 63.55 C
+ATOM 5028 OG1 THR B 346 92.038 108.840 153.626 1.00 63.55 O
+ATOM 5029 CG2 THR B 346 91.287 108.852 151.335 1.00 63.55 C
+ATOM 5030 N PHE B 347 95.264 107.072 151.894 1.00 57.64 N
+ATOM 5031 CA PHE B 347 96.659 106.918 152.267 1.00 57.64 C
+ATOM 5032 C PHE B 347 97.376 108.256 152.140 1.00 57.64 C
+ATOM 5033 O PHE B 347 96.959 109.141 151.389 1.00 57.64 O
+ATOM 5034 CB PHE B 347 97.335 105.859 151.391 1.00 57.64 C
+ATOM 5035 CG PHE B 347 97.471 104.519 152.054 1.00 57.64 C
+ATOM 5036 CD1 PHE B 347 96.356 103.736 152.294 1.00 57.64 C
+ATOM 5037 CD2 PHE B 347 98.715 104.022 152.399 1.00 57.64 C
+ATOM 5038 CE1 PHE B 347 96.478 102.499 152.896 1.00 57.64 C
+ATOM 5039 CE2 PHE B 347 98.839 102.782 152.993 1.00 57.64 C
+ATOM 5040 CZ PHE B 347 97.722 102.023 153.240 1.00 57.64 C
+ATOM 5041 N ALA B 348 98.464 108.397 152.891 1.00 56.92 N
+ATOM 5042 CA ALA B 348 99.192 109.654 152.935 1.00 56.92 C
+ATOM 5043 C ALA B 348 100.074 109.809 151.699 1.00 56.92 C
+ATOM 5044 O ALA B 348 100.216 108.899 150.879 1.00 56.92 O
+ATOM 5045 CB ALA B 348 100.025 109.740 154.210 1.00 56.92 C
+ATOM 5046 N SER B 349 100.677 110.985 151.567 1.00 54.46 N
+ATOM 5047 CA SER B 349 101.612 111.274 150.494 1.00 54.46 C
+ATOM 5048 C SER B 349 103.018 110.847 150.897 1.00 54.46 C
+ATOM 5049 O SER B 349 103.292 110.519 152.053 1.00 54.46 O
+ATOM 5050 CB SER B 349 101.582 112.763 150.139 1.00 54.46 C
+ATOM 5051 OG SER B 349 100.339 113.123 149.562 1.00 54.46 O
+ATOM 5052 N VAL B 350 103.919 110.849 149.913 1.00 53.96 N
+ATOM 5053 CA VAL B 350 105.274 110.370 150.157 1.00 53.96 C
+ATOM 5054 C VAL B 350 106.040 111.316 151.073 1.00 53.96 C
+ATOM 5055 O VAL B 350 106.811 110.867 151.930 1.00 53.96 O
+ATOM 5056 CB VAL B 350 106.011 110.158 148.823 1.00 53.96 C
+ATOM 5057 CG1 VAL B 350 106.896 108.928 148.904 1.00 53.96 C
+ATOM 5058 CG2 VAL B 350 105.014 110.025 147.687 1.00 53.96 C
+ATOM 5059 N TYR B 351 105.857 112.628 150.916 1.00 54.30 N
+ATOM 5060 CA TYR B 351 106.626 113.579 151.708 1.00 54.30 C
+ATOM 5061 C TYR B 351 106.124 113.706 153.139 1.00 54.30 C
+ATOM 5062 O TYR B 351 106.852 114.227 153.990 1.00 54.30 O
+ATOM 5063 CB TYR B 351 106.636 114.952 151.028 1.00 54.30 C
+ATOM 5064 CG TYR B 351 105.340 115.728 151.105 1.00 54.30 C
+ATOM 5065 CD1 TYR B 351 105.085 116.595 152.158 1.00 54.30 C
+ATOM 5066 CD2 TYR B 351 104.386 115.618 150.104 1.00 54.30 C
+ATOM 5067 CE1 TYR B 351 103.911 117.311 152.223 1.00 54.30 C
+ATOM 5068 CE2 TYR B 351 103.208 116.333 150.160 1.00 54.30 C
+ATOM 5069 CZ TYR B 351 102.976 117.178 151.221 1.00 54.30 C
+ATOM 5070 OH TYR B 351 101.801 117.891 151.279 1.00 54.30 O
+ATOM 5071 N ALA B 352 104.906 113.247 153.425 1.00 55.25 N
+ATOM 5072 CA ALA B 352 104.358 113.256 154.785 1.00 55.25 C
+ATOM 5073 C ALA B 352 103.625 111.933 154.986 1.00 55.25 C
+ATOM 5074 O ALA B 352 102.437 111.819 154.674 1.00 55.25 O
+ATOM 5075 CB ALA B 352 103.441 114.450 155.006 1.00 55.25 C
+ATOM 5076 N TRP B 353 104.334 110.940 155.510 1.00 58.83 N
+ATOM 5077 CA TRP B 353 103.778 109.609 155.684 1.00 58.83 C
+ATOM 5078 C TRP B 353 103.409 109.364 157.141 1.00 58.83 C
+ATOM 5079 O TRP B 353 104.089 109.825 158.060 1.00 58.83 O
+ATOM 5080 CB TRP B 353 104.761 108.537 155.208 1.00 58.83 C
+ATOM 5081 CG TRP B 353 106.198 108.855 155.480 1.00 58.83 C
+ATOM 5082 CD1 TRP B 353 107.078 109.450 154.630 1.00 58.83 C
+ATOM 5083 CD2 TRP B 353 106.927 108.575 156.679 1.00 58.83 C
+ATOM 5084 NE1 TRP B 353 108.308 109.568 155.225 1.00 58.83 N
+ATOM 5085 CE2 TRP B 353 108.242 109.035 156.485 1.00 58.83 C
+ATOM 5086 CE3 TRP B 353 106.595 107.982 157.900 1.00 58.83 C
+ATOM 5087 CZ2 TRP B 353 109.222 108.925 157.464 1.00 58.83 C
+ATOM 5088 CZ3 TRP B 353 107.570 107.874 158.870 1.00 58.83 C
+ATOM 5089 CH2 TRP B 353 108.867 108.343 158.647 1.00 58.83 C
+ATOM 5090 N ASN B 354 102.313 108.637 157.341 1.00 62.78 N
+ATOM 5091 CA ASN B 354 101.861 108.309 158.683 1.00 62.78 C
+ATOM 5092 C ASN B 354 102.741 107.234 159.303 1.00 62.78 C
+ATOM 5093 O ASN B 354 103.321 106.394 158.611 1.00 62.78 O
+ATOM 5094 CB ASN B 354 100.408 107.839 158.675 1.00 62.78 C
+ATOM 5095 CG ASN B 354 99.458 108.888 158.142 1.00 62.78 C
+ATOM 5096 OD1 ASN B 354 98.993 108.801 157.009 1.00 62.78 O
+ATOM 5097 ND2 ASN B 354 99.163 109.890 158.962 1.00 62.78 N
+ATOM 5098 N ARG B 355 102.834 107.271 160.630 1.00 69.21 N
+ATOM 5099 CA ARG B 355 103.615 106.302 161.396 1.00 69.21 C
+ATOM 5100 C ARG B 355 102.830 105.995 162.667 1.00 69.21 C
+ATOM 5101 O ARG B 355 102.796 106.810 163.593 1.00 69.21 O
+ATOM 5102 CB ARG B 355 105.005 106.838 161.713 1.00 69.21 C
+ATOM 5103 CG ARG B 355 105.972 105.794 162.239 1.00 69.21 C
+ATOM 5104 CD ARG B 355 107.222 106.446 162.812 1.00 69.21 C
+ATOM 5105 NE ARG B 355 108.373 105.550 162.834 1.00 69.21 N
+ATOM 5106 CZ ARG B 355 108.972 105.052 161.760 1.00 69.21 C
+ATOM 5107 NH1 ARG B 355 108.575 105.361 160.537 1.00 69.21 N
+ATOM 5108 NH2 ARG B 355 110.005 104.229 161.918 1.00 69.21 N
+ATOM 5109 N LYS B 356 102.199 104.826 162.703 1.00 77.28 N
+ATOM 5110 CA LYS B 356 101.419 104.388 163.851 1.00 77.28 C
+ATOM 5111 C LYS B 356 102.123 103.213 164.512 1.00 77.28 C
+ATOM 5112 O LYS B 356 102.447 102.223 163.848 1.00 77.28 O
+ATOM 5113 CB LYS B 356 99.999 103.996 163.435 1.00 77.28 C
+ATOM 5114 CG LYS B 356 99.300 103.073 164.417 1.00 77.28 C
+ATOM 5115 CD LYS B 356 97.795 103.061 164.196 1.00 77.28 C
+ATOM 5116 CE LYS B 356 97.440 102.649 162.780 1.00 77.28 C
+ATOM 5117 NZ LYS B 356 97.316 101.171 162.662 1.00 77.28 N
+ATOM 5118 N ARG B 357 102.364 103.329 165.814 1.00 85.66 N
+ATOM 5119 CA ARG B 357 103.057 102.285 166.550 1.00 85.66 C
+ATOM 5120 C ARG B 357 102.100 101.162 166.924 1.00 85.66 C
+ATOM 5121 O ARG B 357 100.921 101.387 167.209 1.00 85.66 O
+ATOM 5122 CB ARG B 357 103.705 102.856 167.811 1.00 85.66 C
+ATOM 5123 CG ARG B 357 103.135 104.195 168.249 1.00 85.66 C
+ATOM 5124 CD ARG B 357 101.871 104.022 169.079 1.00 85.66 C
+ATOM 5125 NE ARG B 357 102.162 103.606 170.446 1.00 85.66 N
+ATOM 5126 CZ ARG B 357 102.081 102.357 170.884 1.00 85.66 C
+ATOM 5127 NH1 ARG B 357 101.712 101.367 170.088 1.00 85.66 N
+ATOM 5128 NH2 ARG B 357 102.376 102.095 172.155 1.00 85.66 N
+ATOM 5129 N ILE B 358 102.625 99.940 166.921 1.00 91.67 N
+ATOM 5130 CA ILE B 358 101.881 98.751 167.321 1.00 91.67 C
+ATOM 5131 C ILE B 358 102.643 98.096 168.463 1.00 91.67 C
+ATOM 5132 O ILE B 358 103.819 97.742 168.308 1.00 91.67 O
+ATOM 5133 CB ILE B 358 101.691 97.772 166.151 1.00 91.67 C
+ATOM 5134 CG1 ILE B 358 100.966 98.457 164.990 1.00 91.67 C
+ATOM 5135 CG2 ILE B 358 100.925 96.542 166.606 1.00 91.67 C
+ATOM 5136 CD1 ILE B 358 101.880 98.883 163.862 1.00 91.67 C
+ATOM 5137 N SER B 359 101.977 97.935 169.603 1.00102.18 N
+ATOM 5138 CA SER B 359 102.611 97.368 170.786 1.00102.18 C
+ATOM 5139 C SER B 359 101.528 96.918 171.756 1.00102.18 C
+ATOM 5140 O SER B 359 100.341 97.196 171.566 1.00102.18 O
+ATOM 5141 CB SER B 359 103.558 98.373 171.450 1.00102.18 C
+ATOM 5142 OG SER B 359 104.071 97.863 172.669 1.00102.18 O
+ATOM 5143 N ASN B 360 101.963 96.217 172.806 1.00108.27 N
+ATOM 5144 CA ASN B 360 101.074 95.721 173.859 1.00108.27 C
+ATOM 5145 C ASN B 360 99.950 94.861 173.285 1.00108.27 C
+ATOM 5146 O ASN B 360 98.789 94.975 173.684 1.00108.27 O
+ATOM 5147 CB ASN B 360 100.505 96.874 174.690 1.00108.27 C
+ATOM 5148 CG ASN B 360 101.448 97.321 175.789 1.00108.27 C
+ATOM 5149 OD1 ASN B 360 102.340 96.577 176.198 1.00108.27 O
+ATOM 5150 ND2 ASN B 360 101.255 98.542 176.275 1.00108.27 N
+ATOM 5151 N CYS B 361 100.298 93.991 172.340 1.00109.30 N
+ATOM 5152 CA CYS B 361 99.316 93.112 171.721 1.00109.30 C
+ATOM 5153 C CYS B 361 100.021 91.870 171.200 1.00109.30 C
+ATOM 5154 O CYS B 361 101.243 91.851 171.031 1.00109.30 O
+ATOM 5155 CB CYS B 361 98.565 93.817 170.585 1.00109.30 C
+ATOM 5156 SG CYS B 361 99.627 94.627 169.360 1.00109.30 S
+ATOM 5157 N VAL B 362 99.231 90.833 170.947 1.00109.08 N
+ATOM 5158 CA VAL B 362 99.726 89.611 170.327 1.00109.08 C
+ATOM 5159 C VAL B 362 99.631 89.769 168.816 1.00109.08 C
+ATOM 5160 O VAL B 362 98.565 90.093 168.280 1.00109.08 O
+ATOM 5161 CB VAL B 362 98.937 88.383 170.811 1.00109.08 C
+ATOM 5162 CG1 VAL B 362 99.482 87.897 172.145 1.00109.08 C
+ATOM 5163 CG2 VAL B 362 97.456 88.709 170.927 1.00109.08 C
+ATOM 5164 N ALA B 363 100.747 89.554 168.130 1.00106.13 N
+ATOM 5165 CA ALA B 363 100.818 89.771 166.695 1.00106.13 C
+ATOM 5166 C ALA B 363 100.421 88.514 165.933 1.00106.13 C
+ATOM 5167 O ALA B 363 100.718 87.390 166.346 1.00106.13 O
+ATOM 5168 CB ALA B 363 102.226 90.205 166.283 1.00106.13 C
+ATOM 5169 N ASP B 364 99.743 88.720 164.808 1.00 98.94 N
+ATOM 5170 CA ASP B 364 99.369 87.649 163.900 1.00 98.94 C
+ATOM 5171 C ASP B 364 99.943 87.953 162.524 1.00 98.94 C
+ATOM 5172 O ASP B 364 100.327 89.086 162.223 1.00 98.94 O
+ATOM 5173 CB ASP B 364 97.846 87.478 163.821 1.00 98.94 C
+ATOM 5174 CG ASP B 364 97.231 88.259 162.676 1.00 98.94 C
+ATOM 5175 OD1 ASP B 364 96.899 89.446 162.876 1.00 98.94 O
+ATOM 5176 OD2 ASP B 364 97.077 87.685 161.577 1.00 98.94 O
+ATOM 5177 N TYR B 365 100.003 86.922 161.681 1.00 96.52 N
+ATOM 5178 CA TYR B 365 100.560 87.098 160.346 1.00 96.52 C
+ATOM 5179 C TYR B 365 99.731 86.394 159.277 1.00 96.52 C
+ATOM 5180 O TYR B 365 100.273 86.023 158.229 1.00 96.52 O
+ATOM 5181 CB TYR B 365 102.010 86.612 160.311 1.00 96.52 C
+ATOM 5182 CG TYR B 365 102.960 87.554 161.016 1.00 96.52 C
+ATOM 5183 CD1 TYR B 365 103.470 88.670 160.368 1.00 96.52 C
+ATOM 5184 CD2 TYR B 365 103.324 87.342 162.339 1.00 96.52 C
+ATOM 5185 CE1 TYR B 365 104.332 89.538 161.011 1.00 96.52 C
+ATOM 5186 CE2 TYR B 365 104.182 88.206 162.991 1.00 96.52 C
+ATOM 5187 CZ TYR B 365 104.684 89.301 162.322 1.00 96.52 C
+ATOM 5188 OH TYR B 365 105.540 90.163 162.968 1.00 96.52 O
+ATOM 5189 N SER B 366 98.437 86.199 159.517 1.00 93.38 N
+ATOM 5190 CA SER B 366 97.523 85.647 158.526 1.00 93.38 C
+ATOM 5191 C SER B 366 96.639 86.709 157.890 1.00 93.38 C
+ATOM 5192 O SER B 366 96.274 86.585 156.717 1.00 93.38 O
+ATOM 5193 CB SER B 366 96.644 84.564 159.160 1.00 93.38 C
+ATOM 5194 OG SER B 366 96.089 85.009 160.385 1.00 93.38 O
+ATOM 5195 N VAL B 367 96.290 87.758 158.640 1.00 91.53 N
+ATOM 5196 CA VAL B 367 95.515 88.858 158.078 1.00 91.53 C
+ATOM 5197 C VAL B 367 96.370 89.742 157.182 1.00 91.53 C
+ATOM 5198 O VAL B 367 95.884 90.755 156.665 1.00 91.53 O
+ATOM 5199 CB VAL B 367 94.865 89.688 159.200 1.00 91.53 C
+ATOM 5200 CG1 VAL B 367 94.163 88.776 160.194 1.00 91.53 C
+ATOM 5201 CG2 VAL B 367 95.910 90.544 159.901 1.00 91.53 C
+ATOM 5202 N LEU B 368 97.645 89.397 157.005 1.00 88.23 N
+ATOM 5203 CA LEU B 368 98.528 90.099 156.086 1.00 88.23 C
+ATOM 5204 C LEU B 368 98.794 89.312 154.811 1.00 88.23 C
+ATOM 5205 O LEU B 368 99.083 89.918 153.772 1.00 88.23 O
+ATOM 5206 CB LEU B 368 99.852 90.424 156.789 1.00 88.23 C
+ATOM 5207 CG LEU B 368 101.172 90.077 156.100 1.00 88.23 C
+ATOM 5208 CD1 LEU B 368 102.156 91.225 156.230 1.00 88.23 C
+ATOM 5209 CD2 LEU B 368 101.758 88.797 156.676 1.00 88.23 C
+ATOM 5210 N TYR B 369 98.679 87.986 154.858 1.00 89.10 N
+ATOM 5211 CA TYR B 369 98.919 87.134 153.701 1.00 89.10 C
+ATOM 5212 C TYR B 369 97.757 87.117 152.718 1.00 89.10 C
+ATOM 5213 O TYR B 369 97.876 86.503 151.654 1.00 89.10 O
+ATOM 5214 CB TYR B 369 99.231 85.704 154.152 1.00 89.10 C
+ATOM 5215 CG TYR B 369 100.688 85.477 154.484 1.00 89.10 C
+ATOM 5216 CD1 TYR B 369 101.689 86.111 153.762 1.00 89.10 C
+ATOM 5217 CD2 TYR B 369 101.062 84.628 155.516 1.00 89.10 C
+ATOM 5218 CE1 TYR B 369 103.022 85.908 154.059 1.00 89.10 C
+ATOM 5219 CE2 TYR B 369 102.393 84.418 155.821 1.00 89.10 C
+ATOM 5220 CZ TYR B 369 103.369 85.060 155.089 1.00 89.10 C
+ATOM 5221 OH TYR B 369 104.696 84.855 155.388 1.00 89.10 O
+ATOM 5222 N ASN B 370 96.645 87.772 153.041 1.00 86.47 N
+ATOM 5223 CA ASN B 370 95.537 87.900 152.106 1.00 86.47 C
+ATOM 5224 C ASN B 370 95.890 88.977 151.083 1.00 86.47 C
+ATOM 5225 O ASN B 370 97.034 89.433 151.003 1.00 86.47 O
+ATOM 5226 CB ASN B 370 94.244 88.212 152.852 1.00 86.47 C
+ATOM 5227 CG ASN B 370 94.453 89.196 153.975 1.00 86.47 C
+ATOM 5228 OD1 ASN B 370 95.583 89.581 154.266 1.00 86.47 O
+ATOM 5229 ND2 ASN B 370 93.367 89.609 154.617 1.00 86.47 N
+ATOM 5230 N PHE B 371 94.906 89.402 150.289 1.00 81.66 N
+ATOM 5231 CA PHE B 371 95.138 90.320 149.174 1.00 81.66 C
+ATOM 5232 C PHE B 371 96.197 89.740 148.235 1.00 81.66 C
+ATOM 5233 O PHE B 371 97.298 90.273 148.084 1.00 81.66 O
+ATOM 5234 CB PHE B 371 95.535 91.716 149.671 1.00 81.66 C
+ATOM 5235 CG PHE B 371 94.422 92.461 150.353 1.00 81.66 C
+ATOM 5236 CD1 PHE B 371 93.111 92.021 150.261 1.00 81.66 C
+ATOM 5237 CD2 PHE B 371 94.689 93.604 151.089 1.00 81.66 C
+ATOM 5238 CE1 PHE B 371 92.089 92.708 150.889 1.00 81.66 C
+ATOM 5239 CE2 PHE B 371 93.672 94.295 151.719 1.00 81.66 C
+ATOM 5240 CZ PHE B 371 92.370 93.846 151.619 1.00 81.66 C
+ATOM 5241 N ALA B 372 95.834 88.617 147.609 1.00 78.72 N
+ATOM 5242 CA ALA B 372 96.784 87.757 146.896 1.00 78.72 C
+ATOM 5243 C ALA B 372 97.713 88.489 145.932 1.00 78.72 C
+ATOM 5244 O ALA B 372 98.913 88.181 145.932 1.00 78.72 O
+ATOM 5245 CB ALA B 372 96.006 86.656 146.159 1.00 78.72 C
+ATOM 5246 N PRO B 373 97.260 89.438 145.098 1.00 75.49 N
+ATOM 5247 CA PRO B 373 98.220 90.137 144.234 1.00 75.49 C
+ATOM 5248 C PRO B 373 99.121 91.067 145.030 1.00 75.49 C
+ATOM 5249 O PRO B 373 98.692 92.142 145.461 1.00 75.49 O
+ATOM 5250 CB PRO B 373 97.323 90.918 143.262 1.00 75.49 C
+ATOM 5251 CG PRO B 373 95.980 90.270 143.362 1.00 75.49 C
+ATOM 5252 CD PRO B 373 95.877 89.837 144.785 1.00 75.49 C
+ATOM 5253 N PHE B 374 100.374 90.662 145.223 1.00 68.84 N
+ATOM 5254 CA PHE B 374 101.365 91.455 145.939 1.00 68.84 C
+ATOM 5255 C PHE B 374 102.549 91.689 145.014 1.00 68.84 C
+ATOM 5256 O PHE B 374 103.171 90.730 144.544 1.00 68.84 O
+ATOM 5257 CB PHE B 374 101.810 90.755 147.223 1.00 68.84 C
+ATOM 5258 CG PHE B 374 101.007 91.136 148.432 1.00 68.84 C
+ATOM 5259 CD1 PHE B 374 99.939 92.008 148.326 1.00 68.84 C
+ATOM 5260 CD2 PHE B 374 101.312 90.611 149.674 1.00 68.84 C
+ATOM 5261 CE1 PHE B 374 99.197 92.356 149.438 1.00 68.84 C
+ATOM 5262 CE2 PHE B 374 100.573 90.954 150.788 1.00 68.84 C
+ATOM 5263 CZ PHE B 374 99.514 91.827 150.669 1.00 68.84 C
+ATOM 5264 N PHE B 375 102.857 92.961 144.754 1.00 63.68 N
+ATOM 5265 CA PHE B 375 103.928 93.284 143.819 1.00 63.68 C
+ATOM 5266 C PHE B 375 105.297 92.938 144.389 1.00 63.68 C
+ATOM 5267 O PHE B 375 106.198 92.550 143.638 1.00 63.68 O
+ATOM 5268 CB PHE B 375 103.861 94.765 143.440 1.00 63.68 C
+ATOM 5269 CG PHE B 375 105.057 95.254 142.674 1.00 63.68 C
+ATOM 5270 CD1 PHE B 375 105.172 95.008 141.316 1.00 63.68 C
+ATOM 5271 CD2 PHE B 375 106.060 95.971 143.307 1.00 63.68 C
+ATOM 5272 CE1 PHE B 375 106.268 95.459 140.605 1.00 63.68 C
+ATOM 5273 CE2 PHE B 375 107.159 96.424 142.601 1.00 63.68 C
+ATOM 5274 CZ PHE B 375 107.262 96.168 141.249 1.00 63.68 C
+ATOM 5275 N ALA B 376 105.475 93.070 145.702 1.00 65.32 N
+ATOM 5276 CA ALA B 376 106.760 92.785 146.324 1.00 65.32 C
+ATOM 5277 C ALA B 376 106.542 92.449 147.789 1.00 65.32 C
+ATOM 5278 O ALA B 376 105.809 93.157 148.486 1.00 65.32 O
+ATOM 5279 CB ALA B 376 107.716 93.976 146.186 1.00 65.32 C
+ATOM 5280 N PHE B 377 107.174 91.373 148.247 1.00 68.67 N
+ATOM 5281 CA PHE B 377 107.159 90.960 149.647 1.00 68.67 C
+ATOM 5282 C PHE B 377 108.571 90.619 150.099 1.00 68.67 C
+ATOM 5283 O PHE B 377 108.823 89.598 150.741 1.00 68.67 O
+ATOM 5284 CB PHE B 377 106.219 89.779 149.863 1.00 68.67 C
+ATOM 5285 CG PHE B 377 105.545 89.776 151.206 1.00 68.67 C
+ATOM 5286 CD1 PHE B 377 106.284 89.874 152.371 1.00 68.67 C
+ATOM 5287 CD2 PHE B 377 104.169 89.672 151.302 1.00 68.67 C
+ATOM 5288 CE1 PHE B 377 105.666 89.869 153.604 1.00 68.67 C
+ATOM 5289 CE2 PHE B 377 103.545 89.668 152.532 1.00 68.67 C
+ATOM 5290 CZ PHE B 377 104.295 89.766 153.685 1.00 68.67 C
+ATOM 5291 N LYS B 378 109.519 91.479 149.750 1.00 69.63 N
+ATOM 5292 CA LYS B 378 110.908 91.253 150.109 1.00 69.63 C
+ATOM 5293 C LYS B 378 111.139 91.598 151.574 1.00 69.63 C
+ATOM 5294 O LYS B 378 110.487 92.480 152.138 1.00 69.63 O
+ATOM 5295 CB LYS B 378 111.828 92.080 149.212 1.00 69.63 C
+ATOM 5296 CG LYS B 378 111.645 91.783 147.728 1.00 69.63 C
+ATOM 5297 CD LYS B 378 112.449 92.683 146.775 1.00 69.63 C
+ATOM 5298 CE LYS B 378 113.962 92.717 147.027 1.00 69.63 C
+ATOM 5299 NZ LYS B 378 114.417 93.352 148.293 1.00 69.63 N
+ATOM 5300 N CYS B 379 112.074 90.882 152.192 1.00 75.26 N
+ATOM 5301 CA CYS B 379 112.404 91.075 153.595 1.00 75.26 C
+ATOM 5302 C CYS B 379 113.915 91.145 153.755 1.00 75.26 C
+ATOM 5303 O CYS B 379 114.666 90.578 152.957 1.00 75.26 O
+ATOM 5304 CB CYS B 379 111.834 89.951 154.465 1.00 75.26 C
+ATOM 5305 SG CYS B 379 110.030 89.873 154.492 1.00 75.26 S
+ATOM 5306 N TYR B 380 114.355 91.850 154.794 1.00 73.27 N
+ATOM 5307 CA TYR B 380 115.773 92.080 155.043 1.00 73.27 C
+ATOM 5308 C TYR B 380 116.083 91.748 156.492 1.00 73.27 C
+ATOM 5309 O TYR B 380 115.554 92.390 157.405 1.00 73.27 O
+ATOM 5310 CB TYR B 380 116.159 93.525 154.724 1.00 73.27 C
+ATOM 5311 CG TYR B 380 115.622 94.010 153.399 1.00 73.27 C
+ATOM 5312 CD1 TYR B 380 116.303 93.756 152.220 1.00 73.27 C
+ATOM 5313 CD2 TYR B 380 114.431 94.719 153.327 1.00 73.27 C
+ATOM 5314 CE1 TYR B 380 115.818 94.194 151.009 1.00 73.27 C
+ATOM 5315 CE2 TYR B 380 113.938 95.160 152.119 1.00 73.27 C
+ATOM 5316 CZ TYR B 380 114.636 94.895 150.964 1.00 73.27 C
+ATOM 5317 OH TYR B 380 114.150 95.332 149.754 1.00 73.27 O
+ATOM 5318 N GLY B 381 116.938 90.747 156.700 1.00 83.49 N
+ATOM 5319 CA GLY B 381 117.296 90.296 158.026 1.00 83.49 C
+ATOM 5320 C GLY B 381 116.325 89.321 158.650 1.00 83.49 C
+ATOM 5321 O GLY B 381 116.662 88.701 159.667 1.00 83.49 O
+ATOM 5322 N VAL B 382 115.132 89.164 158.079 1.00 87.97 N
+ATOM 5323 CA VAL B 382 114.113 88.253 158.578 1.00 87.97 C
+ATOM 5324 C VAL B 382 113.547 87.491 157.384 1.00 87.97 C
+ATOM 5325 O VAL B 382 113.570 87.965 156.249 1.00 87.97 O
+ATOM 5326 CB VAL B 382 112.992 88.998 159.343 1.00 87.97 C
+ATOM 5327 CG1 VAL B 382 112.011 88.025 159.979 1.00 87.97 C
+ATOM 5328 CG2 VAL B 382 113.578 89.924 160.400 1.00 87.97 C
+ATOM 5329 N SER B 383 113.045 86.287 157.652 1.00 95.80 N
+ATOM 5330 CA SER B 383 112.392 85.485 156.634 1.00 95.80 C
+ATOM 5331 C SER B 383 110.879 85.558 156.806 1.00 95.80 C
+ATOM 5332 O SER B 383 110.385 85.654 157.933 1.00 95.80 O
+ATOM 5333 CB SER B 383 112.846 84.021 156.704 1.00 95.80 C
+ATOM 5334 OG SER B 383 111.853 83.149 156.192 1.00 95.80 O
+ATOM 5335 N PRO B 384 110.119 85.530 155.707 1.00 97.51 N
+ATOM 5336 CA PRO B 384 108.652 85.624 155.842 1.00 97.51 C
+ATOM 5337 C PRO B 384 108.046 84.478 156.633 1.00 97.51 C
+ATOM 5338 O PRO B 384 107.234 84.712 157.539 1.00 97.51 O
+ATOM 5339 CB PRO B 384 108.171 85.642 154.383 1.00 97.51 C
+ATOM 5340 CG PRO B 384 109.292 85.045 153.595 1.00 97.51 C
+ATOM 5341 CD PRO B 384 110.545 85.451 154.301 1.00 97.51 C
+ATOM 5342 N THR B 385 108.413 83.235 156.311 1.00100.23 N
+ATOM 5343 CA THR B 385 107.905 82.096 157.069 1.00100.23 C
+ATOM 5344 C THR B 385 108.405 82.125 158.508 1.00100.23 C
+ATOM 5345 O THR B 385 107.650 81.832 159.442 1.00100.23 O
+ATOM 5346 CB THR B 385 108.310 80.788 156.389 1.00100.23 C
+ATOM 5347 OG1 THR B 385 109.727 80.775 156.177 1.00100.23 O
+ATOM 5348 CG2 THR B 385 107.601 80.644 155.050 1.00100.23 C
+ATOM 5349 N LYS B 386 109.678 82.477 158.705 1.00 99.75 N
+ATOM 5350 CA LYS B 386 110.226 82.568 160.054 1.00 99.75 C
+ATOM 5351 C LYS B 386 109.560 83.684 160.851 1.00 99.75 C
+ATOM 5352 O LYS B 386 109.492 83.611 162.084 1.00 99.75 O
+ATOM 5353 CB LYS B 386 111.743 82.768 159.979 1.00 99.75 C
+ATOM 5354 CG LYS B 386 112.385 83.403 161.204 1.00 99.75 C
+ATOM 5355 CD LYS B 386 113.101 84.693 160.844 1.00 99.75 C
+ATOM 5356 CE LYS B 386 114.610 84.516 160.876 1.00 99.75 C
+ATOM 5357 NZ LYS B 386 115.213 85.117 162.098 1.00 99.75 N
+ATOM 5358 N LEU B 387 109.017 84.694 160.166 1.00100.42 N
+ATOM 5359 CA LEU B 387 108.375 85.826 160.827 1.00100.42 C
+ATOM 5360 C LEU B 387 107.099 85.438 161.567 1.00100.42 C
+ATOM 5361 O LEU B 387 106.420 86.322 162.099 1.00100.42 O
+ATOM 5362 CB LEU B 387 108.076 86.919 159.794 1.00100.42 C
+ATOM 5363 CG LEU B 387 107.797 88.351 160.265 1.00100.42 C
+ATOM 5364 CD1 LEU B 387 108.756 88.763 161.371 1.00100.42 C
+ATOM 5365 CD2 LEU B 387 107.870 89.323 159.097 1.00100.42 C
+ATOM 5366 N ASN B 388 106.760 84.148 161.621 1.00103.80 N
+ATOM 5367 CA ASN B 388 105.510 83.728 162.247 1.00103.80 C
+ATOM 5368 C ASN B 388 105.460 84.115 163.721 1.00103.80 C
+ATOM 5369 O ASN B 388 104.428 84.584 164.215 1.00103.80 O
+ATOM 5370 CB ASN B 388 105.327 82.219 162.081 1.00103.80 C
+ATOM 5371 CG ASN B 388 104.829 81.841 160.700 1.00103.80 C
+ATOM 5372 OD1 ASN B 388 104.266 82.669 159.983 1.00103.80 O
+ATOM 5373 ND2 ASN B 388 105.033 80.586 160.320 1.00103.80 N
+ATOM 5374 N ASP B 389 106.564 83.928 164.443 1.00108.39 N
+ATOM 5375 CA ASP B 389 106.569 84.184 165.882 1.00108.39 C
+ATOM 5376 C ASP B 389 107.947 84.671 166.313 1.00108.39 C
+ATOM 5377 O ASP B 389 108.896 83.884 166.368 1.00108.39 O
+ATOM 5378 CB ASP B 389 106.165 82.932 166.658 1.00108.39 C
+ATOM 5379 CG ASP B 389 106.881 81.686 166.171 1.00108.39 C
+ATOM 5380 OD1 ASP B 389 106.617 81.255 165.029 1.00108.39 O
+ATOM 5381 OD2 ASP B 389 107.707 81.138 166.931 1.00108.39 O
+ATOM 5382 N LEU B 390 108.049 85.964 166.617 1.00109.23 N
+ATOM 5383 CA LEU B 390 109.222 86.531 167.267 1.00109.23 C
+ATOM 5384 C LEU B 390 108.765 87.633 168.211 1.00109.23 C
+ATOM 5385 O LEU B 390 107.723 88.259 167.997 1.00109.23 O
+ATOM 5386 CB LEU B 390 110.241 87.094 166.268 1.00109.23 C
+ATOM 5387 CG LEU B 390 110.864 86.161 165.230 1.00109.23 C
+ATOM 5388 CD1 LEU B 390 110.068 86.197 163.944 1.00109.23 C
+ATOM 5389 CD2 LEU B 390 112.317 86.533 164.975 1.00109.23 C
+ATOM 5390 N CYS B 391 109.557 87.870 169.253 1.00111.77 N
+ATOM 5391 CA CYS B 391 109.249 88.879 170.258 1.00111.77 C
+ATOM 5392 C CYS B 391 110.120 90.109 170.041 1.00111.77 C
+ATOM 5393 O CYS B 391 111.350 90.005 169.988 1.00111.77 O
+ATOM 5394 CB CYS B 391 109.454 88.326 171.669 1.00111.77 C
+ATOM 5395 SG CYS B 391 108.249 87.074 172.180 1.00111.77 S
+ATOM 5396 N PHE B 392 109.477 91.270 169.917 1.00108.15 N
+ATOM 5397 CA PHE B 392 110.188 92.531 169.745 1.00108.15 C
+ATOM 5398 C PHE B 392 109.685 93.571 170.737 1.00108.15 C
+ATOM 5399 O PHE B 392 108.895 93.253 171.632 1.00108.15 O
+ATOM 5400 CB PHE B 392 110.036 93.045 168.311 1.00108.15 C
+ATOM 5401 CG PHE B 392 110.638 92.139 167.276 1.00108.15 C
+ATOM 5402 CD1 PHE B 392 112.012 92.019 167.157 1.00108.15 C
+ATOM 5403 CD2 PHE B 392 109.829 91.412 166.418 1.00108.15 C
+ATOM 5404 CE1 PHE B 392 112.570 91.187 166.204 1.00108.15 C
+ATOM 5405 CE2 PHE B 392 110.381 90.579 165.463 1.00108.15 C
+ATOM 5406 CZ PHE B 392 111.753 90.466 165.356 1.00108.15 C
+ATOM 5407 N THR B 393 110.135 94.816 170.587 1.00104.88 N
+ATOM 5408 CA THR B 393 109.735 95.904 171.471 1.00104.88 C
+ATOM 5409 C THR B 393 108.663 96.795 170.855 1.00104.88 C
+ATOM 5410 O THR B 393 107.617 97.021 171.471 1.00104.88 O
+ATOM 5411 CB THR B 393 110.956 96.751 171.852 1.00104.88 C
+ATOM 5412 OG1 THR B 393 112.005 95.896 172.322 1.00104.88 O
+ATOM 5413 CG2 THR B 393 110.592 97.747 172.944 1.00104.88 C
+ATOM 5414 N ASN B 394 108.899 97.306 169.649 1.00 96.71 N
+ATOM 5415 CA ASN B 394 107.953 98.189 168.983 1.00 96.71 C
+ATOM 5416 C ASN B 394 107.975 97.925 167.486 1.00 96.71 C
+ATOM 5417 O ASN B 394 109.031 97.650 166.911 1.00 96.71 O
+ATOM 5418 CB ASN B 394 108.273 99.663 169.260 1.00 96.71 C
+ATOM 5419 CG ASN B 394 107.810 100.112 170.632 1.00 96.71 C
+ATOM 5420 OD1 ASN B 394 108.615 100.277 171.549 1.00 96.71 O
+ATOM 5421 ND2 ASN B 394 106.506 100.313 170.780 1.00 96.71 N
+ATOM 5422 N VAL B 395 106.803 98.013 166.862 1.00 87.63 N
+ATOM 5423 CA VAL B 395 106.649 97.832 165.424 1.00 87.63 C
+ATOM 5424 C VAL B 395 106.100 99.124 164.838 1.00 87.63 C
+ATOM 5425 O VAL B 395 105.088 99.647 165.318 1.00 87.63 O
+ATOM 5426 CB VAL B 395 105.724 96.646 165.093 1.00 87.63 C
+ATOM 5427 CG1 VAL B 395 105.938 96.194 163.657 1.00 87.63 C
+ATOM 5428 CG2 VAL B 395 105.962 95.496 166.061 1.00 87.63 C
+ATOM 5429 N TYR B 396 106.765 99.634 163.806 1.00 78.19 N
+ATOM 5430 CA TYR B 396 106.368 100.863 163.135 1.00 78.19 C
+ATOM 5431 C TYR B 396 105.829 100.534 161.751 1.00 78.19 C
+ATOM 5432 O TYR B 396 106.444 99.762 161.009 1.00 78.19 O
+ATOM 5433 CB TYR B 396 107.545 101.833 163.021 1.00 78.19 C
+ATOM 5434 CG TYR B 396 107.850 102.595 164.289 1.00 78.19 C
+ATOM 5435 CD1 TYR B 396 106.928 103.481 164.830 1.00 78.19 C
+ATOM 5436 CD2 TYR B 396 109.066 102.440 164.939 1.00 78.19 C
+ATOM 5437 CE1 TYR B 396 107.205 104.183 165.985 1.00 78.19 C
+ATOM 5438 CE2 TYR B 396 109.352 103.137 166.095 1.00 78.19 C
+ATOM 5439 CZ TYR B 396 108.418 104.008 166.614 1.00 78.19 C
+ATOM 5440 OH TYR B 396 108.700 104.705 167.766 1.00 78.19 O
+ATOM 5441 N ALA B 397 104.684 101.118 161.407 1.00 70.99 N
+ATOM 5442 CA ALA B 397 104.065 100.938 160.100 1.00 70.99 C
+ATOM 5443 C ALA B 397 103.966 102.292 159.412 1.00 70.99 C
+ATOM 5444 O ALA B 397 103.323 103.210 159.932 1.00 70.99 O
+ATOM 5445 CB ALA B 397 102.684 100.294 160.230 1.00 70.99 C
+ATOM 5446 N ASP B 398 104.594 102.411 158.245 1.00 64.15 N
+ATOM 5447 CA ASP B 398 104.591 103.640 157.463 1.00 64.15 C
+ATOM 5448 C ASP B 398 103.734 103.443 156.222 1.00 64.15 C
+ATOM 5449 O ASP B 398 103.837 102.414 155.548 1.00 64.15 O
+ATOM 5450 CB ASP B 398 106.013 104.047 157.073 1.00 64.15 C
+ATOM 5451 CG ASP B 398 106.989 103.934 158.227 1.00 64.15 C
+ATOM 5452 OD1 ASP B 398 106.538 103.938 159.390 1.00 64.15 O
+ATOM 5453 OD2 ASP B 398 108.208 103.842 157.975 1.00 64.15 O
+ATOM 5454 N SER B 399 102.893 104.429 155.923 1.00 58.64 N
+ATOM 5455 CA SER B 399 101.886 104.320 154.877 1.00 58.64 C
+ATOM 5456 C SER B 399 102.058 105.439 153.861 1.00 58.64 C
+ATOM 5457 O SER B 399 102.030 106.619 154.223 1.00 58.64 O
+ATOM 5458 CB SER B 399 100.483 104.372 155.483 1.00 58.64 C
+ATOM 5459 OG SER B 399 100.001 105.703 155.531 1.00 58.64 O
+ATOM 5460 N PHE B 400 102.218 105.066 152.593 1.00 54.91 N
+ATOM 5461 CA PHE B 400 102.300 106.020 151.493 1.00 54.91 C
+ATOM 5462 C PHE B 400 102.105 105.253 150.194 1.00 54.91 C
+ATOM 5463 O PHE B 400 102.049 104.022 150.182 1.00 54.91 O
+ATOM 5464 CB PHE B 400 103.628 106.783 151.488 1.00 54.91 C
+ATOM 5465 CG PHE B 400 104.839 105.899 151.473 1.00 54.91 C
+ATOM 5466 CD1 PHE B 400 105.383 105.464 150.277 1.00 54.91 C
+ATOM 5467 CD2 PHE B 400 105.439 105.510 152.654 1.00 54.91 C
+ATOM 5468 CE1 PHE B 400 106.498 104.653 150.263 1.00 54.91 C
+ATOM 5469 CE2 PHE B 400 106.553 104.701 152.644 1.00 54.91 C
+ATOM 5470 CZ PHE B 400 107.084 104.274 151.448 1.00 54.91 C
+ATOM 5471 N VAL B 401 101.999 105.996 149.096 1.00 51.64 N
+ATOM 5472 CA VAL B 401 101.808 105.409 147.776 1.00 51.64 C
+ATOM 5473 C VAL B 401 102.686 106.145 146.775 1.00 51.64 C
+ATOM 5474 O VAL B 401 102.759 107.378 146.782 1.00 51.64 O
+ATOM 5475 CB VAL B 401 100.327 105.447 147.349 1.00 51.64 C
+ATOM 5476 CG1 VAL B 401 99.747 106.802 147.619 1.00 51.64 C
+ATOM 5477 CG2 VAL B 401 100.173 105.084 145.879 1.00 51.64 C
+ATOM 5478 N ILE B 402 103.358 105.381 145.917 1.00 51.64 N
+ATOM 5479 CA ILE B 402 104.210 105.901 144.862 1.00 51.64 C
+ATOM 5480 C ILE B 402 103.803 105.235 143.552 1.00 51.64 C
+ATOM 5481 O ILE B 402 102.850 104.460 143.503 1.00 51.64 O
+ATOM 5482 CB ILE B 402 105.706 105.675 145.157 1.00 51.64 C
+ATOM 5483 CG1 ILE B 402 105.904 104.358 145.911 1.00 51.64 C
+ATOM 5484 CG2 ILE B 402 106.270 106.835 145.956 1.00 51.64 C
+ATOM 5485 CD1 ILE B 402 107.352 104.012 146.169 1.00 51.64 C
+ATOM 5486 N ARG B 403 104.534 105.545 142.485 1.00 51.64 N
+ATOM 5487 CA ARG B 403 104.226 104.959 141.190 1.00 51.64 C
+ATOM 5488 C ARG B 403 104.891 103.591 141.058 1.00 51.64 C
+ATOM 5489 O ARG B 403 105.599 103.121 141.953 1.00 51.64 O
+ATOM 5490 CB ARG B 403 104.647 105.896 140.060 1.00 51.64 C
+ATOM 5491 CG ARG B 403 105.898 106.695 140.338 1.00 51.64 C
+ATOM 5492 CD ARG B 403 106.525 107.200 139.051 1.00 51.64 C
+ATOM 5493 NE ARG B 403 105.782 108.316 138.481 1.00 51.64 N
+ATOM 5494 CZ ARG B 403 106.294 109.518 138.257 1.00 51.64 C
+ATOM 5495 NH1 ARG B 403 107.551 109.800 138.555 1.00 51.64 N
+ATOM 5496 NH2 ARG B 403 105.525 110.462 137.722 1.00 51.64 N
+ATOM 5497 N GLY B 404 104.655 102.940 139.917 1.00 51.64 N
+ATOM 5498 CA GLY B 404 105.105 101.566 139.750 1.00 51.64 C
+ATOM 5499 C GLY B 404 106.615 101.424 139.769 1.00 51.64 C
+ATOM 5500 O GLY B 404 107.160 100.555 140.452 1.00 51.64 O
+ATOM 5501 N ASN B 405 107.313 102.277 139.024 1.00 51.64 N
+ATOM 5502 CA ASN B 405 108.769 102.176 138.936 1.00 51.64 C
+ATOM 5503 C ASN B 405 109.461 103.024 139.998 1.00 51.64 C
+ATOM 5504 O ASN B 405 110.399 103.770 139.725 1.00 51.64 O
+ATOM 5505 CB ASN B 405 109.232 102.553 137.533 1.00 50.49 C
+ATOM 5506 CG ASN B 405 108.799 103.950 137.118 1.00 50.49 C
+ATOM 5507 OD1 ASN B 405 108.486 104.799 137.952 1.00 50.49 O
+ATOM 5508 ND2 ASN B 405 108.783 104.193 135.814 1.00 50.49 N
+ATOM 5509 N GLU B 406 108.991 102.899 141.237 1.00 52.85 N
+ATOM 5510 CA GLU B 406 109.642 103.531 142.375 1.00 52.85 C
+ATOM 5511 C GLU B 406 109.721 102.637 143.601 1.00 52.85 C
+ATOM 5512 O GLU B 406 110.352 103.035 144.584 1.00 52.85 O
+ATOM 5513 CB GLU B 406 108.928 104.837 142.747 1.00 52.85 C
+ATOM 5514 CG GLU B 406 109.585 106.069 142.154 1.00 52.85 C
+ATOM 5515 CD GLU B 406 108.681 107.281 142.175 1.00 52.85 C
+ATOM 5516 OE1 GLU B 406 107.751 107.316 143.007 1.00 52.85 O
+ATOM 5517 OE2 GLU B 406 108.900 108.202 141.361 1.00 52.85 O
+ATOM 5518 N VAL B 407 109.100 101.455 143.585 1.00 52.26 N
+ATOM 5519 CA VAL B 407 109.203 100.528 144.707 1.00 52.26 C
+ATOM 5520 C VAL B 407 110.646 100.088 144.900 1.00 52.26 C
+ATOM 5521 O VAL B 407 111.066 99.766 146.018 1.00 52.26 O
+ATOM 5522 CB VAL B 407 108.259 99.329 144.477 1.00 52.26 C
+ATOM 5523 CG1 VAL B 407 108.476 98.245 145.523 1.00 52.26 C
+ATOM 5524 CG2 VAL B 407 106.812 99.789 144.469 1.00 52.26 C
+ATOM 5525 N SER B 408 111.437 100.098 143.825 1.00 51.83 N
+ATOM 5526 CA SER B 408 112.833 99.690 143.906 1.00 51.83 C
+ATOM 5527 C SER B 408 113.653 100.587 144.822 1.00 51.83 C
+ATOM 5528 O SER B 408 114.726 100.172 145.275 1.00 51.83 O
+ATOM 5529 CB SER B 408 113.450 99.674 142.508 1.00 51.83 C
+ATOM 5530 OG SER B 408 112.504 99.263 141.539 1.00 51.83 O
+ATOM 5531 N GLN B 409 113.182 101.799 145.109 1.00 53.38 N
+ATOM 5532 CA GLN B 409 113.900 102.730 145.966 1.00 53.38 C
+ATOM 5533 C GLN B 409 113.441 102.664 147.414 1.00 53.38 C
+ATOM 5534 O GLN B 409 113.790 103.545 148.206 1.00 53.38 O
+ATOM 5535 CB GLN B 409 113.757 104.157 145.438 1.00 53.38 C
+ATOM 5536 CG GLN B 409 113.998 104.289 143.951 1.00 53.38 C
+ATOM 5537 CD GLN B 409 113.892 105.718 143.472 1.00 53.38 C
+ATOM 5538 OE1 GLN B 409 113.817 106.649 144.271 1.00 53.38 O
+ATOM 5539 NE2 GLN B 409 113.884 105.901 142.157 1.00 53.38 N
+ATOM 5540 N ILE B 410 112.670 101.643 147.779 1.00 54.43 N
+ATOM 5541 CA ILE B 410 112.216 101.457 149.152 1.00 54.43 C
+ATOM 5542 C ILE B 410 113.045 100.304 149.711 1.00 54.43 C
+ATOM 5543 O ILE B 410 112.603 99.548 150.582 1.00 54.43 O
+ATOM 5544 CB ILE B 410 110.697 101.193 149.216 1.00 54.43 C
+ATOM 5545 CG1 ILE B 410 109.908 102.327 148.555 1.00 54.43 C
+ATOM 5546 CG2 ILE B 410 110.200 101.169 150.651 1.00 54.43 C
+ATOM 5547 CD1 ILE B 410 110.487 103.714 148.750 1.00 54.43 C
+ATOM 5548 N ALA B 411 114.260 100.156 149.190 1.00 57.86 N
+ATOM 5549 CA ALA B 411 115.201 99.133 149.600 1.00 57.86 C
+ATOM 5550 C ALA B 411 116.489 99.778 150.097 1.00 57.86 C
+ATOM 5551 O ALA B 411 116.819 100.897 149.693 1.00 57.86 O
+ATOM 5552 CB ALA B 411 115.520 98.181 148.440 1.00 57.86 C
+ATOM 5553 N PRO B 412 117.225 99.110 150.985 1.00 60.55 N
+ATOM 5554 CA PRO B 412 118.475 99.693 151.485 1.00 60.55 C
+ATOM 5555 C PRO B 412 119.488 99.896 150.370 1.00 60.55 C
+ATOM 5556 O PRO B 412 119.556 99.124 149.411 1.00 60.55 O
+ATOM 5557 CB PRO B 412 118.965 98.659 152.504 1.00 60.55 C
+ATOM 5558 CG PRO B 412 117.736 97.931 152.917 1.00 60.55 C
+ATOM 5559 CD PRO B 412 116.887 97.861 151.686 1.00 60.55 C
+ATOM 5560 N GLY B 413 120.279 100.953 150.508 1.00 58.86 N
+ATOM 5561 CA GLY B 413 121.307 101.258 149.529 1.00 58.86 C
+ATOM 5562 C GLY B 413 120.781 101.641 148.163 1.00 58.86 C
+ATOM 5563 O GLY B 413 121.311 101.174 147.147 1.00 58.86 O
+ATOM 5564 N GLN B 414 119.753 102.482 148.111 1.00 56.28 N
+ATOM 5565 CA GLN B 414 119.178 102.945 146.857 1.00 56.28 C
+ATOM 5566 C GLN B 414 119.225 104.463 146.804 1.00 56.28 C
+ATOM 5567 O GLN B 414 119.064 105.135 147.827 1.00 56.28 O
+ATOM 5568 CB GLN B 414 117.738 102.458 146.692 1.00 56.28 C
+ATOM 5569 CG GLN B 414 117.614 100.956 146.541 1.00 56.28 C
+ATOM 5570 CD GLN B 414 118.168 100.463 145.223 1.00 56.28 C
+ATOM 5571 OE1 GLN B 414 118.139 101.174 144.221 1.00 56.28 O
+ATOM 5572 NE2 GLN B 414 118.680 99.239 145.218 1.00 56.28 N
+ATOM 5573 N THR B 415 119.452 104.995 145.607 1.00 57.22 N
+ATOM 5574 CA THR B 415 119.559 106.428 145.385 1.00 57.22 C
+ATOM 5575 C THR B 415 118.557 106.857 144.325 1.00 57.22 C
+ATOM 5576 O THR B 415 118.436 106.217 143.276 1.00 57.22 O
+ATOM 5577 CB THR B 415 120.976 106.820 144.953 1.00 57.22 C
+ATOM 5578 OG1 THR B 415 121.929 106.244 145.854 1.00 57.22 O
+ATOM 5579 CG2 THR B 415 121.137 108.333 144.956 1.00 57.22 C
+ATOM 5580 N GLY B 416 117.843 107.941 144.604 1.00 55.65 N
+ATOM 5581 CA GLY B 416 116.851 108.439 143.677 1.00 55.65 C
+ATOM 5582 C GLY B 416 116.044 109.551 144.312 1.00 55.65 C
+ATOM 5583 O GLY B 416 116.324 109.988 145.430 1.00 55.65 O
+ATOM 5584 N ASN B 417 115.029 109.998 143.571 1.00 54.80 N
+ATOM 5585 CA ASN B 417 114.201 111.103 144.041 1.00 54.80 C
+ATOM 5586 C ASN B 417 113.438 110.727 145.303 1.00 54.80 C
+ATOM 5587 O ASN B 417 113.328 111.533 146.234 1.00 54.80 O
+ATOM 5588 CB ASN B 417 113.238 111.537 142.938 1.00 54.80 C
+ATOM 5589 CG ASN B 417 113.655 112.835 142.284 1.00 54.80 C
+ATOM 5590 OD1 ASN B 417 114.623 113.470 142.700 1.00 54.80 O
+ATOM 5591 ND2 ASN B 417 112.928 113.236 141.248 1.00 54.80 N
+ATOM 5592 N ILE B 418 112.900 109.504 145.355 1.00 55.17 N
+ATOM 5593 CA ILE B 418 112.157 109.052 146.526 1.00 55.17 C
+ATOM 5594 C ILE B 418 113.072 108.610 147.654 1.00 55.17 C
+ATOM 5595 O ILE B 418 112.676 108.679 148.826 1.00 55.17 O
+ATOM 5596 CB ILE B 418 111.195 107.908 146.152 1.00 55.17 C
+ATOM 5597 CG1 ILE B 418 110.472 108.233 144.849 1.00 55.17 C
+ATOM 5598 CG2 ILE B 418 110.181 107.674 147.257 1.00 55.17 C
+ATOM 5599 CD1 ILE B 418 109.612 109.473 144.919 1.00 55.17 C
+ATOM 5600 N ALA B 419 114.289 108.172 147.347 1.00 55.86 N
+ATOM 5601 CA ALA B 419 115.236 107.789 148.382 1.00 55.86 C
+ATOM 5602 C ALA B 419 115.926 108.979 149.028 1.00 55.86 C
+ATOM 5603 O ALA B 419 116.100 108.989 150.250 1.00 55.86 O
+ATOM 5604 CB ALA B 419 116.295 106.843 147.809 1.00 55.86 C
+ATOM 5605 N ASP B 420 116.288 109.996 148.249 1.00 57.14 N
+ATOM 5606 CA ASP B 420 117.052 111.118 148.776 1.00 57.14 C
+ATOM 5607 C ASP B 420 116.180 112.124 149.518 1.00 57.14 C
+ATOM 5608 O ASP B 420 116.509 112.522 150.638 1.00 57.14 O
+ATOM 5609 CB ASP B 420 117.805 111.819 147.642 1.00 57.14 C
+ATOM 5610 CG ASP B 420 118.816 110.917 146.968 1.00 57.14 C
+ATOM 5611 OD1 ASP B 420 119.282 109.956 147.617 1.00 57.14 O
+ATOM 5612 OD2 ASP B 420 119.149 111.170 145.792 1.00 57.14 O
+ATOM 5613 N TYR B 421 115.068 112.543 148.915 1.00 56.51 N
+ATOM 5614 CA TYR B 421 114.273 113.640 149.447 1.00 56.51 C
+ATOM 5615 C TYR B 421 112.949 113.209 150.062 1.00 56.51 C
+ATOM 5616 O TYR B 421 112.229 114.062 150.591 1.00 56.51 O
+ATOM 5617 CB TYR B 421 114.006 114.680 148.351 1.00 56.51 C
+ATOM 5618 CG TYR B 421 115.147 114.864 147.378 1.00 56.51 C
+ATOM 5619 CD1 TYR B 421 116.424 115.169 147.826 1.00 56.51 C
+ATOM 5620 CD2 TYR B 421 114.945 114.750 146.010 1.00 56.51 C
+ATOM 5621 CE1 TYR B 421 117.470 115.343 146.943 1.00 56.51 C
+ATOM 5622 CE2 TYR B 421 115.986 114.922 145.119 1.00 56.51 C
+ATOM 5623 CZ TYR B 421 117.246 115.219 145.591 1.00 56.51 C
+ATOM 5624 OH TYR B 421 118.286 115.393 144.707 1.00 56.51 O
+ATOM 5625 N ASN B 422 112.600 111.926 150.016 1.00 54.40 N
+ATOM 5626 CA ASN B 422 111.291 111.495 150.490 1.00 54.40 C
+ATOM 5627 C ASN B 422 111.360 110.464 151.604 1.00 54.40 C
+ATOM 5628 O ASN B 422 110.682 110.623 152.626 1.00 54.40 O
+ATOM 5629 CB ASN B 422 110.469 110.956 149.313 1.00 54.40 C
+ATOM 5630 CG ASN B 422 110.248 112.000 148.239 1.00 54.40 C
+ATOM 5631 OD1 ASN B 422 109.191 112.623 148.170 1.00 54.40 O
+ATOM 5632 ND2 ASN B 422 111.251 112.200 147.396 1.00 54.40 N
+ATOM 5633 N TYR B 423 112.155 109.408 151.445 1.00 57.48 N
+ATOM 5634 CA TYR B 423 112.221 108.355 152.457 1.00 57.48 C
+ATOM 5635 C TYR B 423 113.524 107.596 152.266 1.00 57.48 C
+ATOM 5636 O TYR B 423 113.746 107.004 151.206 1.00 57.48 O
+ATOM 5637 CB TYR B 423 111.015 107.415 152.340 1.00 57.48 C
+ATOM 5638 CG TYR B 423 110.830 106.415 153.472 1.00 57.48 C
+ATOM 5639 CD1 TYR B 423 109.618 105.768 153.645 1.00 57.48 C
+ATOM 5640 CD2 TYR B 423 111.849 106.134 154.374 1.00 57.48 C
+ATOM 5641 CE1 TYR B 423 109.431 104.860 154.665 1.00 57.48 C
+ATOM 5642 CE2 TYR B 423 111.671 105.228 155.397 1.00 57.48 C
+ATOM 5643 CZ TYR B 423 110.459 104.595 155.539 1.00 57.48 C
+ATOM 5644 OH TYR B 423 110.276 103.692 156.561 1.00 57.48 O
+ATOM 5645 N LYS B 424 114.372 107.606 153.290 1.00 57.99 N
+ATOM 5646 CA LYS B 424 115.610 106.839 153.317 1.00 57.99 C
+ATOM 5647 C LYS B 424 115.509 105.738 154.361 1.00 57.99 C
+ATOM 5648 O LYS B 424 115.058 105.980 155.485 1.00 57.99 O
+ATOM 5649 CB LYS B 424 116.812 107.738 153.624 1.00 57.99 C
+ATOM 5650 CG LYS B 424 118.149 106.999 153.774 1.00 57.99 C
+ATOM 5651 CD LYS B 424 118.742 106.417 152.488 1.00 57.99 C
+ATOM 5652 CE LYS B 424 118.350 107.178 151.239 1.00 57.99 C
+ATOM 5653 NZ LYS B 424 119.371 107.046 150.164 1.00 57.99 N
+ATOM 5654 N LEU B 425 115.931 104.528 153.981 1.00 62.91 N
+ATOM 5655 CA LEU B 425 116.036 103.386 154.871 1.00 62.91 C
+ATOM 5656 C LEU B 425 117.497 103.098 155.185 1.00 62.91 C
+ATOM 5657 O LEU B 425 118.346 103.164 154.290 1.00 62.91 O
+ATOM 5658 CB LEU B 425 115.398 102.136 154.255 1.00 62.91 C
+ATOM 5659 CG LEU B 425 113.872 102.097 154.200 1.00 62.91 C
+ATOM 5660 CD1 LEU B 425 113.407 100.939 153.342 1.00 62.91 C
+ATOM 5661 CD2 LEU B 425 113.287 101.999 155.598 1.00 62.91 C
+ATOM 5662 N PRO B 426 117.823 102.780 156.433 1.00 67.52 N
+ATOM 5663 CA PRO B 426 119.224 102.536 156.787 1.00 67.52 C
+ATOM 5664 C PRO B 426 119.744 101.257 156.151 1.00 67.52 C
+ATOM 5665 O PRO B 426 118.987 100.364 155.764 1.00 67.52 O
+ATOM 5666 CB PRO B 426 119.191 102.425 158.315 1.00 67.52 C
+ATOM 5667 CG PRO B 426 117.803 101.995 158.628 1.00 67.52 C
+ATOM 5668 CD PRO B 426 116.921 102.617 157.584 1.00 67.52 C
+ATOM 5669 N ASP B 427 121.072 101.186 156.033 1.00 70.52 N
+ATOM 5670 CA ASP B 427 121.702 100.002 155.462 1.00 70.52 C
+ATOM 5671 C ASP B 427 121.475 98.761 156.315 1.00 70.52 C
+ATOM 5672 O ASP B 427 121.514 97.645 155.787 1.00 70.52 O
+ATOM 5673 CB ASP B 427 123.200 100.243 155.276 1.00 70.52 C
+ATOM 5674 CG ASP B 427 123.490 101.394 154.336 1.00 70.52 C
+ATOM 5675 OD1 ASP B 427 122.658 101.657 153.443 1.00 70.52 O
+ATOM 5676 OD2 ASP B 427 124.551 102.035 154.488 1.00 70.52 O
+ATOM 5677 N ASP B 428 121.236 98.929 157.614 1.00 71.70 N
+ATOM 5678 CA ASP B 428 120.930 97.820 158.514 1.00 71.70 C
+ATOM 5679 C ASP B 428 119.442 97.749 158.827 1.00 71.70 C
+ATOM 5680 O ASP B 428 119.044 97.417 159.947 1.00 71.70 O
+ATOM 5681 CB ASP B 428 121.744 97.937 159.799 1.00 71.70 C
+ATOM 5682 CG ASP B 428 121.563 99.276 160.484 1.00 71.70 C
+ATOM 5683 OD1 ASP B 428 120.967 100.184 159.870 1.00 71.70 O
+ATOM 5684 OD2 ASP B 428 122.017 99.420 161.639 1.00 71.70 O
+ATOM 5685 N PHE B 429 118.600 98.067 157.849 1.00 71.90 N
+ATOM 5686 CA PHE B 429 117.160 98.053 158.061 1.00 71.90 C
+ATOM 5687 C PHE B 429 116.655 96.621 158.173 1.00 71.90 C
+ATOM 5688 O PHE B 429 116.958 95.776 157.325 1.00 71.90 O
+ATOM 5689 CB PHE B 429 116.454 98.779 156.918 1.00 71.90 C
+ATOM 5690 CG PHE B 429 115.012 98.403 156.756 1.00 71.90 C
+ATOM 5691 CD1 PHE B 429 114.076 98.764 157.709 1.00 71.90 C
+ATOM 5692 CD2 PHE B 429 114.590 97.698 155.644 1.00 71.90 C
+ATOM 5693 CE1 PHE B 429 112.749 98.423 157.558 1.00 71.90 C
+ATOM 5694 CE2 PHE B 429 113.264 97.353 155.488 1.00 71.90 C
+ATOM 5695 CZ PHE B 429 112.342 97.716 156.446 1.00 71.90 C
+ATOM 5696 N THR B 430 115.885 96.350 159.222 1.00 75.26 N
+ATOM 5697 CA THR B 430 115.298 95.038 159.457 1.00 75.26 C
+ATOM 5698 C THR B 430 113.787 95.149 159.317 1.00 75.26 C
+ATOM 5699 O THR B 430 113.153 95.950 160.012 1.00 75.26 O
+ATOM 5700 CB THR B 430 115.669 94.508 160.842 1.00 75.26 C
+ATOM 5701 OG1 THR B 430 114.706 94.961 161.802 1.00 75.26 O
+ATOM 5702 CG2 THR B 430 117.050 94.997 161.248 1.00 75.26 C
+ATOM 5703 N GLY B 431 113.216 94.350 158.428 1.00 73.81 N
+ATOM 5704 CA GLY B 431 111.785 94.369 158.219 1.00 73.81 C
+ATOM 5705 C GLY B 431 111.435 93.845 156.841 1.00 73.81 C
+ATOM 5706 O GLY B 431 112.249 93.217 156.166 1.00 73.81 O
+ATOM 5707 N CYS B 432 110.194 94.120 156.445 1.00 72.75 N
+ATOM 5708 CA CYS B 432 109.667 93.700 155.157 1.00 72.75 C
+ATOM 5709 C CYS B 432 108.917 94.852 154.506 1.00 72.75 C
+ATOM 5710 O CYS B 432 108.389 95.734 155.187 1.00 72.75 O
+ATOM 5711 CB CYS B 432 108.737 92.489 155.300 1.00 72.75 C
+ATOM 5712 SG CYS B 432 109.504 91.044 156.065 1.00 72.75 S
+ATOM 5713 N VAL B 433 108.876 94.833 153.177 1.00 65.48 N
+ATOM 5714 CA VAL B 433 108.180 95.837 152.382 1.00 65.48 C
+ATOM 5715 C VAL B 433 107.086 95.140 151.588 1.00 65.48 C
+ATOM 5716 O VAL B 433 107.351 94.152 150.894 1.00 65.48 O
+ATOM 5717 CB VAL B 433 109.140 96.585 151.440 1.00 65.48 C
+ATOM 5718 CG1 VAL B 433 108.491 97.855 150.921 1.00 65.48 C
+ATOM 5719 CG2 VAL B 433 110.444 96.901 152.152 1.00 65.48 C
+ATOM 5720 N ILE B 434 105.864 95.654 151.690 1.00 61.51 N
+ATOM 5721 CA ILE B 434 104.712 95.107 150.984 1.00 61.51 C
+ATOM 5722 C ILE B 434 104.188 96.166 150.028 1.00 61.51 C
+ATOM 5723 O ILE B 434 103.901 97.295 150.441 1.00 61.51 O
+ATOM 5724 CB ILE B 434 103.608 94.656 151.956 1.00 61.51 C
+ATOM 5725 CG1 ILE B 434 104.179 93.708 153.009 1.00 61.51 C
+ATOM 5726 CG2 ILE B 434 102.470 93.994 151.197 1.00 61.51 C
+ATOM 5727 CD1 ILE B 434 103.700 93.998 154.405 1.00 61.51 C
+ATOM 5728 N ALA B 435 104.063 95.801 148.756 1.00 57.52 N
+ATOM 5729 CA ALA B 435 103.568 96.705 147.731 1.00 57.52 C
+ATOM 5730 C ALA B 435 102.552 95.976 146.868 1.00 57.52 C
+ATOM 5731 O ALA B 435 102.745 94.807 146.524 1.00 57.52 O
+ATOM 5732 CB ALA B 435 104.708 97.239 146.856 1.00 57.52 C
+ATOM 5733 N TRP B 436 101.470 96.668 146.522 1.00 52.15 N
+ATOM 5734 CA TRP B 436 100.456 96.098 145.650 1.00 52.15 C
+ATOM 5735 C TRP B 436 99.781 97.214 144.869 1.00 52.15 C
+ATOM 5736 O TRP B 436 99.743 98.365 145.309 1.00 52.15 O
+ATOM 5737 CB TRP B 436 99.420 95.288 146.437 1.00 52.15 C
+ATOM 5738 CG TRP B 436 98.526 96.112 147.306 1.00 52.15 C
+ATOM 5739 CD1 TRP B 436 97.298 96.603 146.982 1.00 52.15 C
+ATOM 5740 CD2 TRP B 436 98.784 96.530 148.649 1.00 52.15 C
+ATOM 5741 NE1 TRP B 436 96.777 97.305 148.038 1.00 52.15 N
+ATOM 5742 CE2 TRP B 436 97.671 97.275 149.075 1.00 52.15 C
+ATOM 5743 CE3 TRP B 436 99.850 96.349 149.533 1.00 52.15 C
+ATOM 5744 CZ2 TRP B 436 97.593 97.839 150.342 1.00 52.15 C
+ATOM 5745 CZ3 TRP B 436 99.770 96.908 150.790 1.00 52.15 C
+ATOM 5746 CH2 TRP B 436 98.651 97.645 151.183 1.00 52.15 C
+ATOM 5747 N ASN B 437 99.249 96.855 143.706 1.00 51.64 N
+ATOM 5748 CA ASN B 437 98.621 97.832 142.829 1.00 51.64 C
+ATOM 5749 C ASN B 437 97.330 98.358 143.442 1.00 51.64 C
+ATOM 5750 O ASN B 437 96.581 97.619 144.087 1.00 51.64 O
+ATOM 5751 CB ASN B 437 98.342 97.206 141.465 1.00 51.64 C
+ATOM 5752 CG ASN B 437 98.142 98.238 140.378 1.00 51.64 C
+ATOM 5753 OD1 ASN B 437 97.937 99.418 140.656 1.00 51.64 O
+ATOM 5754 ND2 ASN B 437 98.202 97.797 139.129 1.00 51.64 N
+ATOM 5755 N SER B 438 97.072 99.647 143.235 1.00 51.64 N
+ATOM 5756 CA SER B 438 95.860 100.296 143.720 1.00 51.64 C
+ATOM 5757 C SER B 438 95.286 101.211 142.650 1.00 51.64 C
+ATOM 5758 O SER B 438 94.871 102.340 142.930 1.00 51.64 O
+ATOM 5759 CB SER B 438 96.129 101.074 145.006 1.00 51.64 C
+ATOM 5760 OG SER B 438 95.217 102.147 145.151 1.00 51.64 O
+ATOM 5761 N ASN B 439 95.260 100.737 141.403 1.00 51.64 N
+ATOM 5762 CA ASN B 439 94.778 101.566 140.303 1.00 51.64 C
+ATOM 5763 C ASN B 439 93.297 101.888 140.453 1.00 51.64 C
+ATOM 5764 O ASN B 439 92.872 103.020 140.197 1.00 51.64 O
+ATOM 5765 CB ASN B 439 95.041 100.869 138.969 1.00 51.64 C
+ATOM 5766 CG ASN B 439 95.033 101.829 137.801 1.00 51.64 C
+ATOM 5767 OD1 ASN B 439 95.095 103.045 137.980 1.00 51.64 O
+ATOM 5768 ND2 ASN B 439 94.953 101.288 136.592 1.00 51.64 N
+ATOM 5769 N LYS B 440 92.494 100.904 140.859 1.00 51.64 N
+ATOM 5770 CA LYS B 440 91.055 101.124 140.977 1.00 51.64 C
+ATOM 5771 C LYS B 440 90.737 102.138 142.068 1.00 51.64 C
+ATOM 5772 O LYS B 440 89.834 102.967 141.911 1.00 51.64 O
+ATOM 5773 CB LYS B 440 90.339 99.801 141.253 1.00 48.52 C
+ATOM 5774 CG LYS B 440 89.970 98.970 140.020 1.00 48.52 C
+ATOM 5775 CD LYS B 440 90.814 99.294 138.796 1.00 48.52 C
+ATOM 5776 CE LYS B 440 90.542 98.316 137.665 1.00 48.52 C
+ATOM 5777 NZ LYS B 440 91.561 98.418 136.584 1.00 48.52 N
+ATOM 5778 N LEU B 441 91.468 102.087 143.181 1.00 51.64 N
+ATOM 5779 CA LEU B 441 91.145 102.926 144.328 1.00 51.64 C
+ATOM 5780 C LEU B 441 91.703 104.338 144.187 1.00 51.64 C
+ATOM 5781 O LEU B 441 91.047 105.306 144.587 1.00 51.64 O
+ATOM 5782 CB LEU B 441 91.676 102.279 145.606 1.00 51.64 C
+ATOM 5783 CG LEU B 441 90.770 101.257 146.286 1.00 51.64 C
+ATOM 5784 CD1 LEU B 441 91.590 100.325 147.159 1.00 51.64 C
+ATOM 5785 CD2 LEU B 441 89.701 101.960 147.104 1.00 51.64 C
+ATOM 5786 N ASP B 442 92.903 104.481 143.625 1.00 51.64 N
+ATOM 5787 CA ASP B 442 93.633 105.743 143.659 1.00 51.64 C
+ATOM 5788 C ASP B 442 93.883 106.317 142.268 1.00 51.64 C
+ATOM 5789 O ASP B 442 94.957 106.855 142.000 1.00 51.64 O
+ATOM 5790 CB ASP B 442 94.956 105.572 144.401 1.00 51.64 C
+ATOM 5791 CG ASP B 442 94.772 105.442 145.894 1.00 51.64 C
+ATOM 5792 OD1 ASP B 442 94.198 106.367 146.506 1.00 51.64 O
+ATOM 5793 OD2 ASP B 442 95.203 104.417 146.460 1.00 51.64 O
+ATOM 5794 N SER B 443 92.906 106.218 141.373 1.00 51.64 N
+ATOM 5795 CA SER B 443 93.013 106.833 140.059 1.00 51.64 C
+ATOM 5796 C SER B 443 91.655 107.377 139.648 1.00 51.64 C
+ATOM 5797 O SER B 443 90.624 106.747 139.899 1.00 51.64 O
+ATOM 5798 CB SER B 443 93.520 105.841 139.010 1.00 51.64 C
+ATOM 5799 OG SER B 443 94.897 105.567 139.193 1.00 51.64 O
+ATOM 5800 N LYS B 444 91.660 108.547 139.016 1.00 51.64 N
+ATOM 5801 CA LYS B 444 90.440 109.200 138.571 1.00 51.64 C
+ATOM 5802 C LYS B 444 90.592 109.647 137.128 1.00 51.64 C
+ATOM 5803 O LYS B 444 91.674 110.070 136.711 1.00 51.64 O
+ATOM 5804 CB LYS B 444 90.100 110.408 139.449 1.00 49.39 C
+ATOM 5805 CG LYS B 444 89.918 110.083 140.920 1.00 49.39 C
+ATOM 5806 CD LYS B 444 89.924 111.330 141.803 1.00 49.39 C
+ATOM 5807 CE LYS B 444 88.762 112.276 141.506 1.00 49.39 C
+ATOM 5808 NZ LYS B 444 88.983 113.175 140.337 1.00 49.39 N
+ATOM 5809 N VAL B 445 89.503 109.552 136.367 1.00 51.64 N
+ATOM 5810 CA VAL B 445 89.488 110.091 135.015 1.00 51.64 C
+ATOM 5811 C VAL B 445 89.597 111.607 135.091 1.00 51.64 C
+ATOM 5812 O VAL B 445 88.856 112.263 135.834 1.00 51.64 O
+ATOM 5813 CB VAL B 445 88.218 109.656 134.271 1.00 51.64 C
+ATOM 5814 CG1 VAL B 445 88.431 109.737 132.771 1.00 51.64 C
+ATOM 5815 CG2 VAL B 445 87.821 108.248 134.683 1.00 51.64 C
+ATOM 5816 N GLY B 446 90.524 112.170 134.322 1.00 51.64 N
+ATOM 5817 CA GLY B 446 90.869 113.569 134.433 1.00 51.64 C
+ATOM 5818 C GLY B 446 92.040 113.850 135.348 1.00 51.64 C
+ATOM 5819 O GLY B 446 92.507 114.994 135.396 1.00 51.64 O
+ATOM 5820 N GLY B 447 92.520 112.853 136.069 1.00 51.64 N
+ATOM 5821 CA GLY B 447 93.703 112.982 136.890 1.00 51.64 C
+ATOM 5822 C GLY B 447 93.364 113.071 138.366 1.00 51.64 C
+ATOM 5823 O GLY B 447 92.316 113.597 138.764 1.00 51.64 O
+ATOM 5824 N ASN B 448 94.263 112.547 139.192 1.00 51.64 N
+ATOM 5825 CA ASN B 448 94.154 112.640 140.644 1.00 51.64 C
+ATOM 5826 C ASN B 448 95.396 113.390 141.113 1.00 51.64 C
+ATOM 5827 O ASN B 448 96.481 112.810 141.210 1.00 51.64 O
+ATOM 5828 CB ASN B 448 94.037 111.257 141.281 1.00 51.64 C
+ATOM 5829 CG ASN B 448 93.917 111.306 142.798 1.00 51.64 C
+ATOM 5830 OD1 ASN B 448 94.292 112.284 143.442 1.00 51.64 O
+ATOM 5831 ND2 ASN B 448 93.386 110.236 143.375 1.00 51.64 N
+ATOM 5832 N TYR B 449 95.198 114.651 141.450 1.00 51.64 N
+ATOM 5833 CA TYR B 449 96.342 115.513 141.790 1.00 51.64 C
+ATOM 5834 C TYR B 449 96.354 115.769 143.288 1.00 51.64 C
+ATOM 5835 O TYR B 449 96.781 116.847 143.696 1.00 51.64 O
+ATOM 5836 CB TYR B 449 96.237 116.803 140.986 1.00 51.64 C
+ATOM 5837 CG TYR B 449 96.199 116.662 139.488 1.00 51.64 C
+ATOM 5838 CD1 TYR B 449 97.311 116.958 138.724 1.00 51.64 C
+ATOM 5839 CD2 TYR B 449 95.045 116.283 138.828 1.00 51.64 C
+ATOM 5840 CE1 TYR B 449 97.290 116.853 137.345 1.00 51.64 C
+ATOM 5841 CE2 TYR B 449 95.005 116.172 137.450 1.00 51.64 C
+ATOM 5842 CZ TYR B 449 96.133 116.459 136.706 1.00 51.64 C
+ATOM 5843 OH TYR B 449 96.120 116.357 135.339 1.00 51.64 O
+ATOM 5844 N ASN B 450 95.925 114.796 144.074 1.00 51.64 N
+ATOM 5845 CA ASN B 450 95.932 114.887 145.525 1.00 51.64 C
+ATOM 5846 C ASN B 450 97.128 114.191 146.156 1.00 51.64 C
+ATOM 5847 O ASN B 450 97.209 114.121 147.385 1.00 51.64 O
+ATOM 5848 CB ASN B 450 94.637 114.299 146.093 1.00 51.64 C
+ATOM 5849 CG ASN B 450 94.122 115.073 147.286 1.00 51.64 C
+ATOM 5850 OD1 ASN B 450 94.479 114.787 148.428 1.00 51.64 O
+ATOM 5851 ND2 ASN B 450 93.271 116.058 147.027 1.00 51.64 N
+ATOM 5852 N TYR B 451 98.053 113.671 145.353 1.00 51.64 N
+ATOM 5853 CA TYR B 451 99.197 112.923 145.853 1.00 51.64 C
+ATOM 5854 C TYR B 451 100.458 113.594 145.329 1.00 51.64 C
+ATOM 5855 O TYR B 451 100.661 113.669 144.113 1.00 51.64 O
+ATOM 5856 CB TYR B 451 99.128 111.467 145.396 1.00 51.64 C
+ATOM 5857 CG TYR B 451 98.443 110.561 146.389 1.00 51.64 C
+ATOM 5858 CD1 TYR B 451 98.888 110.462 147.695 1.00 51.64 C
+ATOM 5859 CD2 TYR B 451 97.343 109.801 146.011 1.00 51.64 C
+ATOM 5860 CE1 TYR B 451 98.250 109.643 148.601 1.00 51.64 C
+ATOM 5861 CE2 TYR B 451 96.706 108.975 146.905 1.00 51.64 C
+ATOM 5862 CZ TYR B 451 97.162 108.897 148.199 1.00 51.64 C
+ATOM 5863 OH TYR B 451 96.527 108.071 149.094 1.00 51.64 O
+ATOM 5864 N ARG B 452 101.308 114.071 146.238 1.00 52.75 N
+ATOM 5865 CA ARG B 452 102.421 114.933 145.866 1.00 52.75 C
+ATOM 5866 C ARG B 452 103.720 114.448 146.493 1.00 52.75 C
+ATOM 5867 O ARG B 452 103.728 113.861 147.577 1.00 52.75 O
+ATOM 5868 CB ARG B 452 102.157 116.388 146.282 1.00 52.75 C
+ATOM 5869 CG ARG B 452 100.972 117.024 145.572 1.00 52.75 C
+ATOM 5870 CD ARG B 452 100.863 118.507 145.873 1.00 52.75 C
+ATOM 5871 NE ARG B 452 100.719 118.771 147.298 1.00 52.75 N
+ATOM 5872 CZ ARG B 452 100.905 119.958 147.859 1.00 52.75 C
+ATOM 5873 NH1 ARG B 452 101.240 121.017 147.141 1.00 52.75 N
+ATOM 5874 NH2 ARG B 452 100.751 120.086 149.174 1.00 52.75 N
+ATOM 5875 N TYR B 453 104.824 114.710 145.794 1.00 52.14 N
+ATOM 5876 CA TYR B 453 106.160 114.360 146.250 1.00 52.14 C
+ATOM 5877 C TYR B 453 107.098 115.545 146.056 1.00 52.14 C
+ATOM 5878 O TYR B 453 106.790 116.504 145.344 1.00 52.14 O
+ATOM 5879 CB TYR B 453 106.702 113.128 145.515 1.00 52.14 C
+ATOM 5880 CG TYR B 453 107.000 113.344 144.048 1.00 52.14 C
+ATOM 5881 CD1 TYR B 453 106.020 113.159 143.087 1.00 52.14 C
+ATOM 5882 CD2 TYR B 453 108.269 113.710 143.624 1.00 52.14 C
+ATOM 5883 CE1 TYR B 453 106.292 113.343 141.749 1.00 52.14 C
+ATOM 5884 CE2 TYR B 453 108.548 113.900 142.289 1.00 52.14 C
+ATOM 5885 CZ TYR B 453 107.558 113.713 141.356 1.00 52.14 C
+ATOM 5886 OH TYR B 453 107.833 113.899 140.023 1.00 52.14 O
+ATOM 5887 N ARG B 454 108.261 115.464 146.699 1.00 52.06 N
+ATOM 5888 CA ARG B 454 109.275 116.507 146.639 1.00 52.06 C
+ATOM 5889 C ARG B 454 110.214 116.242 145.472 1.00 52.06 C
+ATOM 5890 O ARG B 454 110.680 115.113 145.289 1.00 52.06 O
+ATOM 5891 CB ARG B 454 110.065 116.574 147.944 1.00 52.06 C
+ATOM 5892 CG ARG B 454 110.654 117.933 148.243 1.00 52.06 C
+ATOM 5893 CD ARG B 454 109.615 118.862 148.850 1.00 52.06 C
+ATOM 5894 NE ARG B 454 109.427 118.683 150.288 1.00 52.06 N
+ATOM 5895 CZ ARG B 454 110.388 118.694 151.205 1.00 52.06 C
+ATOM 5896 NH1 ARG B 454 111.642 118.983 150.898 1.00 52.06 N
+ATOM 5897 NH2 ARG B 454 110.077 118.432 152.471 1.00 52.06 N
+ATOM 5898 N LEU B 455 110.493 117.283 144.692 1.00 52.82 N
+ATOM 5899 CA LEU B 455 111.317 117.175 143.495 1.00 52.82 C
+ATOM 5900 C LEU B 455 112.753 117.629 143.722 1.00 52.82 C
+ATOM 5901 O LEU B 455 113.693 116.891 143.419 1.00 52.82 O
+ATOM 5902 CB LEU B 455 110.691 117.990 142.361 1.00 52.82 C
+ATOM 5903 CG LEU B 455 111.244 117.721 140.966 1.00 52.82 C
+ATOM 5904 CD1 LEU B 455 111.516 116.244 140.784 1.00 52.82 C
+ATOM 5905 CD2 LEU B 455 110.283 118.240 139.911 1.00 52.82 C
+ATOM 5906 N PHE B 456 112.940 118.835 144.246 1.00 53.55 N
+ATOM 5907 CA PHE B 456 114.258 119.390 144.504 1.00 53.55 C
+ATOM 5908 C PHE B 456 114.436 119.615 145.997 1.00 53.55 C
+ATOM 5909 O PHE B 456 113.497 120.015 146.690 1.00 53.55 O
+ATOM 5910 CB PHE B 456 114.459 120.715 143.763 1.00 53.55 C
+ATOM 5911 CG PHE B 456 113.966 120.703 142.346 1.00 53.55 C
+ATOM 5912 CD1 PHE B 456 114.423 119.758 141.445 1.00 53.55 C
+ATOM 5913 CD2 PHE B 456 113.045 121.639 141.916 1.00 53.55 C
+ATOM 5914 CE1 PHE B 456 113.972 119.752 140.141 1.00 53.55 C
+ATOM 5915 CE2 PHE B 456 112.588 121.635 140.617 1.00 53.55 C
+ATOM 5916 CZ PHE B 456 113.050 120.692 139.728 1.00 53.55 C
+ATOM 5917 N ARG B 457 115.644 119.354 146.489 1.00 55.41 N
+ATOM 5918 CA ARG B 457 115.994 119.668 147.864 1.00 55.41 C
+ATOM 5919 C ARG B 457 117.432 120.159 147.915 1.00 55.41 C
+ATOM 5920 O ARG B 457 118.249 119.851 147.044 1.00 55.41 O
+ATOM 5921 CB ARG B 457 115.807 118.462 148.794 1.00 55.41 C
+ATOM 5922 CG ARG B 457 114.777 118.685 149.888 1.00 55.41 C
+ATOM 5923 CD ARG B 457 114.668 117.487 150.816 1.00 55.41 C
+ATOM 5924 NE ARG B 457 115.741 117.438 151.800 1.00 55.41 N
+ATOM 5925 CZ ARG B 457 115.608 117.795 153.070 1.00 55.41 C
+ATOM 5926 NH1 ARG B 457 114.460 118.248 153.544 1.00 55.41 N
+ATOM 5927 NH2 ARG B 457 116.653 117.692 153.886 1.00 55.41 N
+ATOM 5928 N LYS B 458 117.731 120.940 148.954 1.00 57.36 N
+ATOM 5929 CA LYS B 458 119.080 121.467 149.122 1.00 57.36 C
+ATOM 5930 C LYS B 458 120.049 120.395 149.605 1.00 57.36 C
+ATOM 5931 O LYS B 458 121.253 120.485 149.338 1.00 57.36 O
+ATOM 5932 CB LYS B 458 119.059 122.645 150.094 1.00 57.36 C
+ATOM 5933 CG LYS B 458 120.256 123.568 149.984 1.00 57.36 C
+ATOM 5934 CD LYS B 458 120.280 124.572 151.124 1.00 57.36 C
+ATOM 5935 CE LYS B 458 118.907 125.182 151.351 1.00 57.36 C
+ATOM 5936 NZ LYS B 458 118.911 126.153 152.479 1.00 57.36 N
+ATOM 5937 N SER B 459 119.554 119.384 150.312 1.00 57.93 N
+ATOM 5938 CA SER B 459 120.386 118.299 150.814 1.00 57.93 C
+ATOM 5939 C SER B 459 119.540 117.032 150.876 1.00 57.93 C
+ATOM 5940 O SER B 459 118.451 116.962 150.299 1.00 57.93 O
+ATOM 5941 CB SER B 459 120.985 118.661 152.178 1.00 57.93 C
+ATOM 5942 OG SER B 459 122.040 117.780 152.517 1.00 57.93 O
+ATOM 5943 N ASN B 460 120.048 116.022 151.577 1.00 58.40 N
+ATOM 5944 CA ASN B 460 119.353 114.758 151.754 1.00 58.40 C
+ATOM 5945 C ASN B 460 118.816 114.660 153.180 1.00 58.40 C
+ATOM 5946 O ASN B 460 118.937 115.588 153.982 1.00 58.40 O
+ATOM 5947 CB ASN B 460 120.283 113.588 151.429 1.00 58.40 C
+ATOM 5948 CG ASN B 460 120.539 113.443 149.943 1.00 58.40 C
+ATOM 5949 OD1 ASN B 460 119.746 113.895 149.118 1.00 58.40 O
+ATOM 5950 ND2 ASN B 460 121.650 112.808 149.593 1.00 58.40 N
+ATOM 5951 N LEU B 461 118.208 113.519 153.500 1.00 59.33 N
+ATOM 5952 CA LEU B 461 117.680 113.274 154.834 1.00 59.33 C
+ATOM 5953 C LEU B 461 118.271 112.002 155.419 1.00 59.33 C
+ATOM 5954 O LEU B 461 118.488 111.017 154.708 1.00 59.33 O
+ATOM 5955 CB LEU B 461 116.151 113.161 154.843 1.00 59.33 C
+ATOM 5956 CG LEU B 461 115.312 114.244 154.172 1.00 59.33 C
+ATOM 5957 CD1 LEU B 461 114.600 113.655 152.980 1.00 59.33 C
+ATOM 5958 CD2 LEU B 461 114.320 114.855 155.153 1.00 59.33 C
+ATOM 5959 N LYS B 462 118.521 112.038 156.723 1.00 64.29 N
+ATOM 5960 CA LYS B 462 118.899 110.852 157.459 1.00 64.29 C
+ATOM 5961 C LYS B 462 117.716 109.887 157.512 1.00 64.29 C
+ATOM 5962 O LYS B 462 116.571 110.286 157.287 1.00 64.29 O
+ATOM 5963 CB LYS B 462 119.347 111.236 158.867 1.00 64.29 C
+ATOM 5964 CG LYS B 462 120.461 112.268 158.893 1.00 64.29 C
+ATOM 5965 CD LYS B 462 121.080 112.378 160.274 1.00 64.29 C
+ATOM 5966 CE LYS B 462 120.238 113.261 161.180 1.00 64.29 C
+ATOM 5967 NZ LYS B 462 120.981 113.670 162.404 1.00 64.29 N
+ATOM 5968 N PRO B 463 117.969 108.605 157.776 1.00 64.33 N
+ATOM 5969 CA PRO B 463 116.866 107.637 157.824 1.00 64.33 C
+ATOM 5970 C PRO B 463 115.826 108.013 158.870 1.00 64.33 C
+ATOM 5971 O PRO B 463 116.150 108.537 159.938 1.00 64.33 O
+ATOM 5972 CB PRO B 463 117.563 106.316 158.175 1.00 64.33 C
+ATOM 5973 CG PRO B 463 118.945 106.688 158.615 1.00 64.33 C
+ATOM 5974 CD PRO B 463 119.280 107.949 157.904 1.00 64.33 C
+ATOM 5975 N PHE B 464 114.561 107.740 158.539 1.00 64.56 N
+ATOM 5976 CA PHE B 464 113.422 108.014 159.418 1.00 64.56 C
+ATOM 5977 C PHE B 464 113.336 109.493 159.785 1.00 64.56 C
+ATOM 5978 O PHE B 464 113.100 109.853 160.940 1.00 64.56 O
+ATOM 5979 CB PHE B 464 113.472 107.143 160.675 1.00 64.56 C
+ATOM 5980 CG PHE B 464 113.715 105.689 160.394 1.00 64.56 C
+ATOM 5981 CD1 PHE B 464 114.921 105.098 160.725 1.00 64.56 C
+ATOM 5982 CD2 PHE B 464 112.737 104.914 159.795 1.00 64.56 C
+ATOM 5983 CE1 PHE B 464 115.146 103.760 160.466 1.00 64.56 C
+ATOM 5984 CE2 PHE B 464 112.956 103.578 159.533 1.00 64.56 C
+ATOM 5985 CZ PHE B 464 114.162 103.000 159.869 1.00 64.56 C
+ATOM 5986 N GLU B 465 113.525 110.360 158.793 1.00 62.57 N
+ATOM 5987 CA GLU B 465 113.422 111.801 158.977 1.00 62.57 C
+ATOM 5988 C GLU B 465 112.425 112.359 157.975 1.00 62.57 C
+ATOM 5989 O GLU B 465 112.484 112.026 156.788 1.00 62.57 O
+ATOM 5990 CB GLU B 465 114.784 112.481 158.810 1.00 62.57 C
+ATOM 5991 CG GLU B 465 114.824 113.922 159.287 1.00 62.57 C
+ATOM 5992 CD GLU B 465 116.090 114.639 158.863 1.00 62.57 C
+ATOM 5993 OE1 GLU B 465 117.118 113.959 158.658 1.00 62.57 O
+ATOM 5994 OE2 GLU B 465 116.058 115.880 158.733 1.00 62.57 O
+ATOM 5995 N ARG B 466 111.517 113.202 158.452 1.00 59.35 N
+ATOM 5996 CA ARG B 466 110.494 113.815 157.620 1.00 59.35 C
+ATOM 5997 C ARG B 466 110.751 115.308 157.476 1.00 59.35 C
+ATOM 5998 O ARG B 466 111.513 115.909 158.238 1.00 59.35 O
+ATOM 5999 CB ARG B 466 109.099 113.585 158.205 1.00 59.35 C
+ATOM 6000 CG ARG B 466 108.845 114.337 159.500 1.00 59.35 C
+ATOM 6001 CD ARG B 466 107.362 114.421 159.812 1.00 59.35 C
+ATOM 6002 NE ARG B 466 106.767 113.103 159.998 1.00 59.35 N
+ATOM 6003 CZ ARG B 466 106.012 112.491 159.098 1.00 59.35 C
+ATOM 6004 NH1 ARG B 466 105.738 113.050 157.932 1.00 59.35 N
+ATOM 6005 NH2 ARG B 466 105.522 111.286 159.375 1.00 59.35 N
+ATOM 6006 N ASP B 467 110.100 115.905 156.479 1.00 57.98 N
+ATOM 6007 CA ASP B 467 110.248 117.335 156.224 1.00 57.98 C
+ATOM 6008 C ASP B 467 108.999 117.818 155.501 1.00 57.98 C
+ATOM 6009 O ASP B 467 108.809 117.502 154.322 1.00 57.98 O
+ATOM 6010 CB ASP B 467 111.503 117.612 155.405 1.00 57.98 C
+ATOM 6011 CG ASP B 467 111.781 119.094 155.249 1.00 57.98 C
+ATOM 6012 OD1 ASP B 467 112.206 119.728 156.237 1.00 57.98 O
+ATOM 6013 OD2 ASP B 467 111.575 119.625 154.137 1.00 57.98 O
+ATOM 6014 N ILE B 468 108.162 118.579 156.198 1.00 56.06 N
+ATOM 6015 CA ILE B 468 106.930 119.104 155.627 1.00 56.06 C
+ATOM 6016 C ILE B 468 107.069 120.581 155.255 1.00 56.06 C
+ATOM 6017 O ILE B 468 106.069 121.289 155.151 1.00 56.06 O
+ATOM 6018 CB ILE B 468 105.735 118.880 156.563 1.00 56.06 C
+ATOM 6019 CG1 ILE B 468 106.175 118.987 158.023 1.00 56.06 C
+ATOM 6020 CG2 ILE B 468 105.097 117.531 156.298 1.00 56.06 C
+ATOM 6021 CD1 ILE B 468 105.029 118.964 159.010 1.00 56.06 C
+ATOM 6022 N SER B 469 108.294 121.057 155.057 1.00 56.78 N
+ATOM 6023 CA SER B 469 108.511 122.449 154.697 1.00 56.78 C
+ATOM 6024 C SER B 469 107.988 122.735 153.295 1.00 56.78 C
+ATOM 6025 O SER B 469 107.951 121.858 152.428 1.00 56.78 O
+ATOM 6026 CB SER B 469 109.997 122.794 154.780 1.00 56.78 C
+ATOM 6027 OG SER B 469 110.642 122.029 155.783 1.00 56.78 O
+ATOM 6028 N THR B 470 107.579 123.984 153.077 1.00 59.10 N
+ATOM 6029 CA THR B 470 107.040 124.420 151.795 1.00 59.10 C
+ATOM 6030 C THR B 470 107.743 125.679 151.300 1.00 59.10 C
+ATOM 6031 O THR B 470 107.141 126.500 150.604 1.00 59.10 O
+ATOM 6032 CB THR B 470 105.533 124.653 151.887 1.00 59.10 C
+ATOM 6033 OG1 THR B 470 105.077 125.317 150.702 1.00 59.10 O
+ATOM 6034 CG2 THR B 470 105.200 125.507 153.101 1.00 59.10 C
+ATOM 6035 N GLU B 471 109.017 125.842 151.647 1.00 60.75 N
+ATOM 6036 CA GLU B 471 109.768 127.009 151.215 1.00 60.75 C
+ATOM 6037 C GLU B 471 110.094 126.914 149.726 1.00 60.75 C
+ATOM 6038 O GLU B 471 109.989 125.856 149.100 1.00 60.75 O
+ATOM 6039 CB GLU B 471 111.052 127.152 152.030 1.00 60.75 C
+ATOM 6040 CG GLU B 471 110.854 127.784 153.396 1.00 60.75 C
+ATOM 6041 CD GLU B 471 110.963 126.779 154.523 1.00 60.75 C
+ATOM 6042 OE1 GLU B 471 111.432 125.650 154.269 1.00 60.75 O
+ATOM 6043 OE2 GLU B 471 110.579 127.116 155.663 1.00 60.75 O
+ATOM 6044 N ILE B 472 110.494 128.045 149.159 1.00 58.44 N
+ATOM 6045 CA ILE B 472 110.814 128.134 147.740 1.00 58.44 C
+ATOM 6046 C ILE B 472 112.263 127.712 147.539 1.00 58.44 C
+ATOM 6047 O ILE B 472 113.165 128.198 148.232 1.00 58.44 O
+ATOM 6048 CB ILE B 472 110.566 129.555 147.209 1.00 58.44 C
+ATOM 6049 CG1 ILE B 472 109.118 129.700 146.744 1.00 58.44 C
+ATOM 6050 CG2 ILE B 472 111.520 129.886 146.069 1.00 58.44 C
+ATOM 6051 CD1 ILE B 472 108.819 128.991 145.443 1.00 58.44 C
+ATOM 6052 N TYR B 473 112.485 126.797 146.599 1.00 60.17 N
+ATOM 6053 CA TYR B 473 113.828 126.320 146.301 1.00 60.17 C
+ATOM 6054 C TYR B 473 114.518 127.280 145.343 1.00 60.17 C
+ATOM 6055 O TYR B 473 113.996 127.577 144.264 1.00 60.17 O
+ATOM 6056 CB TYR B 473 113.772 124.917 145.699 1.00 60.17 C
+ATOM 6057 CG TYR B 473 115.125 124.273 145.502 1.00 60.17 C
+ATOM 6058 CD1 TYR B 473 115.887 123.868 146.589 1.00 60.17 C
+ATOM 6059 CD2 TYR B 473 115.637 124.064 144.230 1.00 60.17 C
+ATOM 6060 CE1 TYR B 473 117.121 123.276 146.414 1.00 60.17 C
+ATOM 6061 CE2 TYR B 473 116.870 123.473 144.046 1.00 60.17 C
+ATOM 6062 CZ TYR B 473 117.607 123.082 145.140 1.00 60.17 C
+ATOM 6063 OH TYR B 473 118.836 122.492 144.961 1.00 60.17 O
+ATOM 6064 N GLN B 474 115.692 127.761 145.737 1.00 63.36 N
+ATOM 6065 CA GLN B 474 116.452 128.721 144.948 1.00 63.36 C
+ATOM 6066 C GLN B 474 117.450 127.967 144.081 1.00 63.36 C
+ATOM 6067 O GLN B 474 118.353 127.302 144.601 1.00 63.36 O
+ATOM 6068 CB GLN B 474 117.170 129.720 145.855 1.00 63.36 C
+ATOM 6069 CG GLN B 474 118.253 130.522 145.161 1.00 63.36 C
+ATOM 6070 CD GLN B 474 119.167 131.228 146.141 1.00 63.36 C
+ATOM 6071 OE1 GLN B 474 118.974 131.152 147.353 1.00 63.36 O
+ATOM 6072 NE2 GLN B 474 120.172 131.921 145.618 1.00 63.36 N
+ATOM 6073 N ALA B 475 117.286 128.068 142.765 1.00 62.09 N
+ATOM 6074 CA ALA B 475 118.164 127.394 141.822 1.00 62.09 C
+ATOM 6075 C ALA B 475 119.310 128.274 141.343 1.00 62.09 C
+ATOM 6076 O ALA B 475 120.165 127.797 140.592 1.00 62.09 O
+ATOM 6077 CB ALA B 475 117.361 126.892 140.619 1.00 62.09 C
+ATOM 6078 N GLY B 476 119.356 129.535 141.763 1.00 64.23 N
+ATOM 6079 CA GLY B 476 120.394 130.440 141.311 1.00 64.23 C
+ATOM 6080 C GLY B 476 121.210 131.026 142.442 1.00 64.23 C
+ATOM 6081 O GLY B 476 121.299 130.434 143.522 1.00 64.23 O
+ATOM 6082 N ASN B 477 121.779 132.217 142.198 1.00 63.66 N
+ATOM 6083 CA ASN B 477 122.654 132.831 143.235 1.00 63.66 C
+ATOM 6084 C ASN B 477 121.994 134.086 143.812 1.00 63.66 C
+ATOM 6085 O ASN B 477 122.700 134.864 144.454 1.00 63.66 O
+ATOM 6086 CB ASN B 477 124.080 133.014 142.721 1.00 63.66 C
+ATOM 6087 CG ASN B 477 125.006 131.921 143.205 1.00 63.66 C
+ATOM 6088 OD1 ASN B 477 124.802 131.360 144.279 1.00 63.66 O
+ATOM 6089 ND2 ASN B 477 126.024 131.609 142.420 1.00 63.66 N
+ATOM 6090 N LYS B 478 120.687 134.246 143.627 1.00 64.37 N
+ATOM 6091 CA LYS B 478 119.965 135.352 144.227 1.00 64.37 C
+ATOM 6092 C LYS B 478 118.762 134.832 145.006 1.00 64.37 C
+ATOM 6093 O LYS B 478 118.207 133.780 144.671 1.00 64.37 O
+ATOM 6094 CB LYS B 478 119.499 136.354 143.161 1.00 64.37 C
+ATOM 6095 CG LYS B 478 118.165 136.021 142.514 1.00 64.37 C
+ATOM 6096 CD LYS B 478 118.345 135.117 141.306 1.00 64.37 C
+ATOM 6097 CE LYS B 478 117.434 133.905 141.385 1.00 64.37 C
+ATOM 6098 NZ LYS B 478 118.030 132.814 142.204 1.00 64.37 N
+ATOM 6099 N PRO B 479 118.344 135.535 146.061 1.00 63.93 N
+ATOM 6100 CA PRO B 479 117.193 135.071 146.848 1.00 63.93 C
+ATOM 6101 C PRO B 479 115.882 135.451 146.172 1.00 63.93 C
+ATOM 6102 O PRO B 479 115.730 136.564 145.662 1.00 63.93 O
+ATOM 6103 CB PRO B 479 117.365 135.790 148.189 1.00 63.93 C
+ATOM 6104 CG PRO B 479 118.115 137.031 147.852 1.00 63.93 C
+ATOM 6105 CD PRO B 479 118.953 136.750 146.631 1.00 63.93 C
+ATOM 6106 N CYS B 480 114.934 134.513 146.169 1.00 63.97 N
+ATOM 6107 CA CYS B 480 113.633 134.737 145.553 1.00 63.97 C
+ATOM 6108 C CYS B 480 112.653 135.463 146.463 1.00 63.97 C
+ATOM 6109 O CYS B 480 111.602 135.899 145.984 1.00 63.97 O
+ATOM 6110 CB CYS B 480 113.019 133.406 145.116 1.00 63.97 C
+ATOM 6111 SG CYS B 480 114.054 132.431 144.010 1.00 63.97 S
+ATOM 6112 N ASN B 481 112.963 135.592 147.753 1.00 63.67 N
+ATOM 6113 CA ASN B 481 112.129 136.223 148.773 1.00 63.67 C
+ATOM 6114 C ASN B 481 110.805 135.500 148.988 1.00 63.67 C
+ATOM 6115 O ASN B 481 109.909 136.064 149.626 1.00 63.67 O
+ATOM 6116 CB ASN B 481 111.840 137.700 148.467 1.00 63.67 C
+ATOM 6117 CG ASN B 481 113.047 138.426 147.912 1.00 63.67 C
+ATOM 6118 OD1 ASN B 481 113.061 138.832 146.751 1.00 63.67 O
+ATOM 6119 ND2 ASN B 481 114.069 138.593 148.742 1.00 63.67 N
+ATOM 6120 N GLY B 482 110.647 134.279 148.485 1.00 62.49 N
+ATOM 6121 CA GLY B 482 109.443 133.506 148.698 1.00 62.49 C
+ATOM 6122 C GLY B 482 108.435 133.509 147.567 1.00 62.49 C
+ATOM 6123 O GLY B 482 107.321 133.011 147.761 1.00 62.49 O
+ATOM 6124 N VAL B 483 108.778 134.048 146.400 1.00 60.27 N
+ATOM 6125 CA VAL B 483 107.864 134.114 145.265 1.00 60.27 C
+ATOM 6126 C VAL B 483 108.528 133.450 144.067 1.00 60.27 C
+ATOM 6127 O VAL B 483 109.712 133.683 143.799 1.00 60.27 O
+ATOM 6128 CB VAL B 483 107.461 135.566 144.938 1.00 60.27 C
+ATOM 6129 CG1 VAL B 483 108.675 136.479 144.940 1.00 60.27 C
+ATOM 6130 CG2 VAL B 483 106.730 135.640 143.604 1.00 60.27 C
+ATOM 6131 N ALA B 484 107.771 132.616 143.359 1.00 59.66 N
+ATOM 6132 CA ALA B 484 108.292 131.930 142.186 1.00 59.66 C
+ATOM 6133 C ALA B 484 108.636 132.923 141.083 1.00 59.66 C
+ATOM 6134 O ALA B 484 108.024 133.987 140.957 1.00 59.66 O
+ATOM 6135 CB ALA B 484 107.279 130.911 141.669 1.00 59.66 C
+ATOM 6136 N GLY B 485 109.631 132.562 140.277 1.00 63.63 N
+ATOM 6137 CA GLY B 485 110.084 133.419 139.199 1.00 63.63 C
+ATOM 6138 C GLY B 485 111.279 132.857 138.457 1.00 63.63 C
+ATOM 6139 O GLY B 485 111.292 131.678 138.091 1.00 63.63 O
+ATOM 6140 N VAL B 486 112.288 133.691 138.225 1.00 64.72 N
+ATOM 6141 CA VAL B 486 113.500 133.257 137.540 1.00 64.72 C
+ATOM 6142 C VAL B 486 114.380 132.514 138.536 1.00 64.72 C
+ATOM 6143 O VAL B 486 114.748 133.061 139.581 1.00 64.72 O
+ATOM 6144 CB VAL B 486 114.245 134.448 136.922 1.00 64.72 C
+ATOM 6145 CG1 VAL B 486 115.533 133.984 136.263 1.00 64.72 C
+ATOM 6146 CG2 VAL B 486 113.354 135.168 135.920 1.00 64.72 C
+ATOM 6147 N ASN B 487 114.714 131.279 138.209 1.00 63.35 N
+ATOM 6148 CA ASN B 487 115.535 130.442 139.116 1.00 63.35 C
+ATOM 6149 C ASN B 487 114.788 130.227 140.438 1.00 63.35 C
+ATOM 6150 O ASN B 487 115.472 130.072 141.462 1.00 63.35 O
+ATOM 6151 CB ASN B 487 116.950 131.005 139.226 1.00 63.35 C
+ATOM 6152 CG ASN B 487 117.882 130.481 138.159 1.00 63.35 C
+ATOM 6153 OD1 ASN B 487 117.847 130.942 137.022 1.00 63.35 O
+ATOM 6154 ND2 ASN B 487 118.719 129.522 138.515 1.00 63.35 N
+ATOM 6155 N CYS B 488 113.458 130.198 140.426 1.00 61.90 N
+ATOM 6156 CA CYS B 488 112.663 129.907 141.611 1.00 61.90 C
+ATOM 6157 C CYS B 488 111.602 128.884 141.239 1.00 61.90 C
+ATOM 6158 O CYS B 488 110.875 129.074 140.259 1.00 61.90 O
+ATOM 6159 CB CYS B 488 112.015 131.173 142.169 1.00 61.90 C
+ATOM 6160 SG CYS B 488 113.117 132.595 142.220 1.00 61.90 S
+ATOM 6161 N TYR B 489 111.513 127.807 142.016 1.00 59.36 N
+ATOM 6162 CA TYR B 489 110.641 126.693 141.673 1.00 59.36 C
+ATOM 6163 C TYR B 489 109.890 126.209 142.904 1.00 59.36 C
+ATOM 6164 O TYR B 489 110.442 126.175 144.007 1.00 59.36 O
+ATOM 6165 CB TYR B 489 111.441 125.534 141.065 1.00 59.36 C
+ATOM 6166 CG TYR B 489 112.257 125.917 139.851 1.00 59.36 C
+ATOM 6167 CD1 TYR B 489 111.651 126.438 138.717 1.00 59.36 C
+ATOM 6168 CD2 TYR B 489 113.634 125.750 139.838 1.00 59.36 C
+ATOM 6169 CE1 TYR B 489 112.392 126.786 137.607 1.00 59.36 C
+ATOM 6170 CE2 TYR B 489 114.383 126.094 138.733 1.00 59.36 C
+ATOM 6171 CZ TYR B 489 113.758 126.612 137.620 1.00 59.36 C
+ATOM 6172 OH TYR B 489 114.502 126.958 136.515 1.00 59.36 O
+ATOM 6173 N PHE B 490 108.631 125.834 142.702 1.00 56.76 N
+ATOM 6174 CA PHE B 490 107.833 125.217 143.756 1.00 56.76 C
+ATOM 6175 C PHE B 490 108.277 123.771 143.952 1.00 56.76 C
+ATOM 6176 O PHE B 490 108.310 123.004 142.984 1.00 56.76 O
+ATOM 6177 CB PHE B 490 106.348 125.273 143.403 1.00 56.76 C
+ATOM 6178 CG PHE B 490 105.437 124.879 144.532 1.00 56.76 C
+ATOM 6179 CD1 PHE B 490 105.466 125.562 145.736 1.00 56.76 C
+ATOM 6180 CD2 PHE B 490 104.547 123.830 144.384 1.00 56.76 C
+ATOM 6181 CE1 PHE B 490 104.631 125.199 146.773 1.00 56.76 C
+ATOM 6182 CE2 PHE B 490 103.708 123.465 145.417 1.00 56.76 C
+ATOM 6183 CZ PHE B 490 103.751 124.150 146.612 1.00 56.76 C
+ATOM 6184 N PRO B 491 108.630 123.366 145.174 1.00 53.11 N
+ATOM 6185 CA PRO B 491 109.232 122.039 145.369 1.00 53.11 C
+ATOM 6186 C PRO B 491 108.295 120.875 145.080 1.00 53.11 C
+ATOM 6187 O PRO B 491 108.646 119.974 144.313 1.00 53.11 O
+ATOM 6188 CB PRO B 491 109.653 122.062 146.843 1.00 53.11 C
+ATOM 6189 CG PRO B 491 108.801 123.106 147.472 1.00 53.11 C
+ATOM 6190 CD PRO B 491 108.556 124.136 146.425 1.00 53.11 C
+ATOM 6191 N LEU B 492 107.108 120.879 145.679 1.00 53.15 N
+ATOM 6192 CA LEU B 492 106.194 119.751 145.558 1.00 53.15 C
+ATOM 6193 C LEU B 492 105.539 119.718 144.181 1.00 53.15 C
+ATOM 6194 O LEU B 492 105.317 120.754 143.549 1.00 53.15 O
+ATOM 6195 CB LEU B 492 105.121 119.814 146.644 1.00 53.15 C
+ATOM 6196 CG LEU B 492 105.628 119.850 148.086 1.00 53.15 C
+ATOM 6197 CD1 LEU B 492 104.568 120.415 149.014 1.00 53.15 C
+ATOM 6198 CD2 LEU B 492 106.052 118.470 148.539 1.00 53.15 C
+ATOM 6199 N GLN B 493 105.305 118.502 143.678 1.00 51.64 N
+ATOM 6200 CA GLN B 493 104.638 118.315 142.362 1.00 51.64 C
+ATOM 6201 C GLN B 493 103.636 117.163 142.418 1.00 51.64 C
+ATOM 6202 O GLN B 493 104.018 116.092 142.912 1.00 51.64 O
+ATOM 6203 CB GLN B 493 105.638 118.065 141.244 1.00 51.64 C
+ATOM 6204 CG GLN B 493 107.040 118.567 141.553 1.00 51.64 C
+ATOM 6205 CD GLN B 493 107.199 120.043 141.287 1.00 51.64 C
+ATOM 6206 OE1 GLN B 493 106.332 120.688 140.701 1.00 51.64 O
+ATOM 6207 NE2 GLN B 493 108.320 120.595 141.720 1.00 51.64 N
+ATOM 6208 N SER B 494 102.404 117.371 141.938 1.00 51.64 N
+ATOM 6209 CA SER B 494 101.339 116.380 141.977 1.00 51.64 C
+ATOM 6210 C SER B 494 101.612 115.240 141.004 1.00 51.64 C
+ATOM 6211 O SER B 494 102.223 115.424 139.949 1.00 51.64 O
+ATOM 6212 CB SER B 494 99.994 117.028 141.650 1.00 51.64 C
+ATOM 6213 OG SER B 494 99.311 117.409 142.830 1.00 51.64 O
+ATOM 6214 N TYR B 495 101.139 114.047 141.374 1.00 51.64 N
+ATOM 6215 CA TYR B 495 101.354 112.867 140.541 1.00 51.64 C
+ATOM 6216 C TYR B 495 100.461 112.881 139.308 1.00 51.64 C
+ATOM 6217 O TYR B 495 100.904 112.525 138.210 1.00 51.64 O
+ATOM 6218 CB TYR B 495 101.108 111.600 141.356 1.00 51.64 C
+ATOM 6219 CG TYR B 495 102.348 111.000 141.973 1.00 51.64 C
+ATOM 6220 CD1 TYR B 495 103.282 110.334 141.196 1.00 51.64 C
+ATOM 6221 CD2 TYR B 495 102.575 111.084 143.338 1.00 51.64 C
+ATOM 6222 CE1 TYR B 495 104.411 109.777 141.759 1.00 51.64 C
+ATOM 6223 CE2 TYR B 495 103.700 110.529 143.909 1.00 51.64 C
+ATOM 6224 CZ TYR B 495 104.614 109.878 143.117 1.00 51.64 C
+ATOM 6225 OH TYR B 495 105.736 109.326 143.685 1.00 51.64 O
+ATOM 6226 N GLY B 496 99.204 113.288 139.464 1.00 51.64 N
+ATOM 6227 CA GLY B 496 98.262 113.269 138.361 1.00 51.64 C
+ATOM 6228 C GLY B 496 97.938 111.876 137.862 1.00 51.64 C
+ATOM 6229 O GLY B 496 97.948 111.627 136.653 1.00 51.64 O
+ATOM 6230 N PHE B 497 97.656 110.960 138.787 1.00 51.64 N
+ATOM 6231 CA PHE B 497 97.355 109.582 138.420 1.00 51.64 C
+ATOM 6232 C PHE B 497 96.102 109.508 137.559 1.00 51.64 C
+ATOM 6233 O PHE B 497 95.109 110.197 137.813 1.00 51.64 O
+ATOM 6234 CB PHE B 497 97.167 108.728 139.672 1.00 51.64 C
+ATOM 6235 CG PHE B 497 98.439 108.416 140.392 1.00 51.64 C
+ATOM 6236 CD1 PHE B 497 99.499 107.836 139.728 1.00 51.64 C
+ATOM 6237 CD2 PHE B 497 98.572 108.701 141.736 1.00 51.64 C
+ATOM 6238 CE1 PHE B 497 100.669 107.548 140.389 1.00 51.64 C
+ATOM 6239 CE2 PHE B 497 99.740 108.414 142.403 1.00 51.64 C
+ATOM 6240 CZ PHE B 497 100.791 107.837 141.729 1.00 51.64 C
+ATOM 6241 N ARG B 498 96.151 108.662 136.538 1.00 51.64 N
+ATOM 6242 CA ARG B 498 95.023 108.418 135.658 1.00 51.64 C
+ATOM 6243 C ARG B 498 94.878 106.919 135.452 1.00 51.64 C
+ATOM 6244 O ARG B 498 95.879 106.191 135.449 1.00 51.64 O
+ATOM 6245 CB ARG B 498 95.198 109.124 134.305 1.00 47.23 C
+ATOM 6246 CG ARG B 498 94.854 110.605 134.342 1.00 47.23 C
+ATOM 6247 CD ARG B 498 95.421 111.349 133.145 1.00 47.23 C
+ATOM 6248 NE ARG B 498 94.969 112.735 133.102 1.00 47.23 N
+ATOM 6249 CZ ARG B 498 95.680 113.768 133.530 1.00 47.23 C
+ATOM 6250 NH1 ARG B 498 96.890 113.611 134.039 1.00 47.23 N
+ATOM 6251 NH2 ARG B 498 95.163 114.989 133.450 1.00 47.23 N
+ATOM 6252 N PRO B 499 93.648 106.428 135.284 1.00 51.64 N
+ATOM 6253 CA PRO B 499 93.445 104.974 135.182 1.00 51.64 C
+ATOM 6254 C PRO B 499 94.081 104.344 133.955 1.00 51.64 C
+ATOM 6255 O PRO B 499 94.289 103.125 133.945 1.00 51.64 O
+ATOM 6256 CB PRO B 499 91.917 104.833 135.150 1.00 51.64 C
+ATOM 6257 CG PRO B 499 91.393 106.123 135.686 1.00 51.64 C
+ATOM 6258 CD PRO B 499 92.374 107.163 135.267 1.00 51.64 C
+ATOM 6259 N THR B 500 94.397 105.123 132.926 1.00 51.64 N
+ATOM 6260 CA THR B 500 94.940 104.583 131.688 1.00 51.64 C
+ATOM 6261 C THR B 500 96.463 104.535 131.665 1.00 51.64 C
+ATOM 6262 O THR B 500 97.036 104.146 130.644 1.00 51.64 O
+ATOM 6263 CB THR B 500 94.438 105.400 130.496 1.00 51.64 C
+ATOM 6264 OG1 THR B 500 94.343 106.780 130.869 1.00 51.64 O
+ATOM 6265 CG2 THR B 500 93.072 104.906 130.053 1.00 51.64 C
+ATOM 6266 N TYR B 501 97.129 104.908 132.755 1.00 51.64 N
+ATOM 6267 CA TYR B 501 98.583 104.897 132.795 1.00 51.64 C
+ATOM 6268 C TYR B 501 99.120 103.472 132.665 1.00 51.64 C
+ATOM 6269 O TYR B 501 98.384 102.484 132.750 1.00 51.64 O
+ATOM 6270 CB TYR B 501 99.092 105.516 134.096 1.00 47.12 C
+ATOM 6271 CG TYR B 501 99.050 107.025 134.145 1.00 47.12 C
+ATOM 6272 CD1 TYR B 501 98.622 107.767 133.055 1.00 47.12 C
+ATOM 6273 CD2 TYR B 501 99.450 107.707 135.284 1.00 47.12 C
+ATOM 6274 CE1 TYR B 501 98.589 109.145 133.103 1.00 47.12 C
+ATOM 6275 CE2 TYR B 501 99.420 109.081 135.340 1.00 47.12 C
+ATOM 6276 CZ TYR B 501 98.987 109.795 134.250 1.00 47.12 C
+ATOM 6277 OH TYR B 501 98.958 111.168 134.305 1.00 47.12 O
+ATOM 6278 N GLY B 502 100.432 103.375 132.462 1.00 51.64 N
+ATOM 6279 CA GLY B 502 101.101 102.096 132.398 1.00 51.64 C
+ATOM 6280 C GLY B 502 101.348 101.515 133.773 1.00 51.64 C
+ATOM 6281 O GLY B 502 101.042 102.111 134.804 1.00 51.64 O
+ATOM 6282 N VAL B 503 101.924 100.311 133.781 1.00 51.64 N
+ATOM 6283 CA VAL B 503 102.158 99.615 135.039 1.00 51.64 C
+ATOM 6284 C VAL B 503 103.277 100.260 135.847 1.00 51.64 C
+ATOM 6285 O VAL B 503 103.376 100.028 137.057 1.00 51.64 O
+ATOM 6286 CB VAL B 503 102.451 98.125 134.780 1.00 51.64 C
+ATOM 6287 CG1 VAL B 503 103.923 97.910 134.454 1.00 51.64 C
+ATOM 6288 CG2 VAL B 503 102.028 97.287 135.973 1.00 51.64 C
+ATOM 6289 N GLY B 504 104.126 101.065 135.215 1.00 51.64 N
+ATOM 6290 CA GLY B 504 105.181 101.752 135.932 1.00 51.64 C
+ATOM 6291 C GLY B 504 104.757 103.109 136.451 1.00 51.64 C
+ATOM 6292 O GLY B 504 105.402 103.672 137.339 1.00 51.64 O
+ATOM 6293 N HIS B 505 103.675 103.650 135.896 1.00 51.64 N
+ATOM 6294 CA HIS B 505 103.136 104.933 136.321 1.00 51.64 C
+ATOM 6295 C HIS B 505 101.846 104.801 137.116 1.00 51.64 C
+ATOM 6296 O HIS B 505 101.293 105.819 137.546 1.00 51.64 O
+ATOM 6297 CB HIS B 505 102.903 105.836 135.106 1.00 46.93 C
+ATOM 6298 CG HIS B 505 104.160 106.234 134.398 1.00 46.93 C
+ATOM 6299 ND1 HIS B 505 104.850 107.388 134.699 1.00 46.93 N
+ATOM 6300 CD2 HIS B 505 104.852 105.632 133.403 1.00 46.93 C
+ATOM 6301 CE1 HIS B 505 105.912 107.480 133.920 1.00 46.93 C
+ATOM 6302 NE2 HIS B 505 105.936 106.427 133.124 1.00 46.93 N
+ATOM 6303 N GLN B 506 101.349 103.583 137.317 1.00 51.64 N
+ATOM 6304 CA GLN B 506 100.134 103.358 138.081 1.00 51.64 C
+ATOM 6305 C GLN B 506 100.416 103.457 139.580 1.00 51.64 C
+ATOM 6306 O GLN B 506 101.536 103.199 140.025 1.00 51.64 O
+ATOM 6307 CB GLN B 506 99.548 101.991 137.752 1.00 51.64 C
+ATOM 6308 CG GLN B 506 98.366 102.044 136.809 1.00 51.64 C
+ATOM 6309 CD GLN B 506 98.374 100.918 135.801 1.00 51.64 C
+ATOM 6310 OE1 GLN B 506 98.928 99.850 136.052 1.00 51.64 O
+ATOM 6311 NE2 GLN B 506 97.755 101.150 134.652 1.00 51.64 N
+ATOM 6312 N PRO B 507 99.419 103.844 140.376 1.00 51.64 N
+ATOM 6313 CA PRO B 507 99.638 103.953 141.823 1.00 51.64 C
+ATOM 6314 C PRO B 507 99.913 102.597 142.450 1.00 51.64 C
+ATOM 6315 O PRO B 507 99.355 101.577 142.040 1.00 51.64 O
+ATOM 6316 CB PRO B 507 98.325 104.550 142.342 1.00 51.64 C
+ATOM 6317 CG PRO B 507 97.637 105.101 141.141 1.00 51.64 C
+ATOM 6318 CD PRO B 507 98.059 104.251 139.994 1.00 51.64 C
+ATOM 6319 N TYR B 508 100.776 102.597 143.462 1.00 51.64 N
+ATOM 6320 CA TYR B 508 101.150 101.376 144.164 1.00 51.64 C
+ATOM 6321 C TYR B 508 101.218 101.676 145.651 1.00 51.64 C
+ATOM 6322 O TYR B 508 102.094 102.424 146.095 1.00 51.64 O
+ATOM 6323 CB TYR B 508 102.490 100.835 143.660 1.00 51.64 C
+ATOM 6324 CG TYR B 508 102.370 99.886 142.491 1.00 51.64 C
+ATOM 6325 CD1 TYR B 508 102.091 100.357 141.219 1.00 51.64 C
+ATOM 6326 CD2 TYR B 508 102.547 98.521 142.658 1.00 51.64 C
+ATOM 6327 CE1 TYR B 508 101.981 99.498 140.147 1.00 51.64 C
+ATOM 6328 CE2 TYR B 508 102.439 97.653 141.590 1.00 51.64 C
+ATOM 6329 CZ TYR B 508 102.155 98.149 140.337 1.00 51.64 C
+ATOM 6330 OH TYR B 508 102.047 97.293 139.268 1.00 51.64 O
+ATOM 6331 N ARG B 509 100.300 101.094 146.414 1.00 51.64 N
+ATOM 6332 CA ARG B 509 100.264 101.297 147.854 1.00 51.64 C
+ATOM 6333 C ARG B 509 101.373 100.491 148.517 1.00 51.64 C
+ATOM 6334 O ARG B 509 101.542 99.301 148.233 1.00 51.64 O
+ATOM 6335 CB ARG B 509 98.899 100.890 148.404 1.00 51.64 C
+ATOM 6336 CG ARG B 509 98.309 101.868 149.393 1.00 51.64 C
+ATOM 6337 CD ARG B 509 96.828 101.611 149.585 1.00 51.64 C
+ATOM 6338 NE ARG B 509 95.998 102.548 148.841 1.00 51.64 N
+ATOM 6339 CZ ARG B 509 94.748 102.850 149.162 1.00 51.64 C
+ATOM 6340 NH1 ARG B 509 94.150 102.296 150.202 1.00 51.64 N
+ATOM 6341 NH2 ARG B 509 94.083 103.732 148.423 1.00 51.64 N
+ATOM 6342 N VAL B 510 102.132 101.138 149.397 1.00 56.02 N
+ATOM 6343 CA VAL B 510 103.329 100.551 149.986 1.00 56.02 C
+ATOM 6344 C VAL B 510 103.245 100.679 151.499 1.00 56.02 C
+ATOM 6345 O VAL B 510 102.928 101.754 152.019 1.00 56.02 O
+ATOM 6346 CB VAL B 510 104.610 101.225 149.455 1.00 56.02 C
+ATOM 6347 CG1 VAL B 510 105.730 101.146 150.479 1.00 56.02 C
+ATOM 6348 CG2 VAL B 510 105.035 100.599 148.140 1.00 56.02 C
+ATOM 6349 N VAL B 511 103.517 99.583 152.202 1.00 62.08 N
+ATOM 6350 CA VAL B 511 103.605 99.568 153.656 1.00 62.08 C
+ATOM 6351 C VAL B 511 104.931 98.931 154.042 1.00 62.08 C
+ATOM 6352 O VAL B 511 105.255 97.834 153.574 1.00 62.08 O
+ATOM 6353 CB VAL B 511 102.430 98.806 154.296 1.00 62.08 C
+ATOM 6354 CG1 VAL B 511 102.676 98.600 155.779 1.00 62.08 C
+ATOM 6355 CG2 VAL B 511 101.127 99.552 154.068 1.00 62.08 C
+ATOM 6356 N VAL B 512 105.697 99.616 154.885 1.00 67.30 N
+ATOM 6357 CA VAL B 512 106.969 99.104 155.375 1.00 67.30 C
+ATOM 6358 C VAL B 512 106.848 98.849 156.870 1.00 67.30 C
+ATOM 6359 O VAL B 512 106.027 99.460 157.563 1.00 67.30 O
+ATOM 6360 CB VAL B 512 108.138 100.066 155.078 1.00 67.30 C
+ATOM 6361 CG1 VAL B 512 108.244 100.320 153.588 1.00 67.30 C
+ATOM 6362 CG2 VAL B 512 107.964 101.364 155.832 1.00 67.30 C
+ATOM 6363 N LEU B 513 107.672 97.930 157.365 1.00 76.20 N
+ATOM 6364 CA LEU B 513 107.677 97.561 158.772 1.00 76.20 C
+ATOM 6365 C LEU B 513 109.102 97.584 159.299 1.00 76.20 C
+ATOM 6366 O LEU B 513 110.026 97.102 158.637 1.00 76.20 O
+ATOM 6367 CB LEU B 513 107.070 96.172 158.990 1.00 76.20 C
+ATOM 6368 CG LEU B 513 105.666 95.924 158.441 1.00 76.20 C
+ATOM 6369 CD1 LEU B 513 105.737 95.298 157.061 1.00 76.20 C
+ATOM 6370 CD2 LEU B 513 104.881 95.037 159.388 1.00 76.20 C
+ATOM 6371 N SER B 514 109.275 98.144 160.492 1.00 83.25 N
+ATOM 6372 CA SER B 514 110.569 98.189 161.154 1.00 83.25 C
+ATOM 6373 C SER B 514 110.448 97.561 162.532 1.00 83.25 C
+ATOM 6374 O SER B 514 109.535 97.889 163.296 1.00 83.25 O
+ATOM 6375 CB SER B 514 111.090 99.626 161.274 1.00 83.25 C
+ATOM 6376 OG SER B 514 110.282 100.391 162.150 1.00 83.25 O
+ATOM 6377 N PHE B 515 111.370 96.656 162.844 1.00 90.62 N
+ATOM 6378 CA PHE B 515 111.382 95.946 164.114 1.00 90.62 C
+ATOM 6379 C PHE B 515 112.571 96.413 164.941 1.00 90.62 C
+ATOM 6380 O PHE B 515 113.710 96.393 164.463 1.00 90.62 O
+ATOM 6381 CB PHE B 515 111.447 94.434 163.894 1.00 90.62 C
+ATOM 6382 CG PHE B 515 110.434 93.922 162.911 1.00 90.62 C
+ATOM 6383 CD1 PHE B 515 109.079 94.036 163.169 1.00 90.62 C
+ATOM 6384 CD2 PHE B 515 110.837 93.323 161.729 1.00 90.62 C
+ATOM 6385 CE1 PHE B 515 108.145 93.565 162.267 1.00 90.62 C
+ATOM 6386 CE2 PHE B 515 109.907 92.849 160.823 1.00 90.62 C
+ATOM 6387 CZ PHE B 515 108.560 92.971 161.092 1.00 90.62 C
+ATOM 6388 N GLU B 516 112.303 96.827 166.176 1.00101.07 N
+ATOM 6389 CA GLU B 516 113.327 97.348 167.068 1.00101.07 C
+ATOM 6390 C GLU B 516 113.297 96.586 168.385 1.00101.07 C
+ATOM 6391 O GLU B 516 112.242 96.131 168.835 1.00101.07 O
+ATOM 6392 CB GLU B 516 113.134 98.849 167.332 1.00101.07 C
+ATOM 6393 CG GLU B 516 113.105 99.704 166.076 1.00101.07 C
+ATOM 6394 CD GLU B 516 112.938 101.180 166.381 1.00101.07 C
+ATOM 6395 OE1 GLU B 516 112.561 101.514 167.524 1.00101.07 O
+ATOM 6396 OE2 GLU B 516 113.184 102.007 165.477 1.00101.07 O
+ATOM 6397 N LEU B 517 114.471 96.450 168.997 1.00109.88 N
+ATOM 6398 CA LEU B 517 114.619 95.774 170.278 1.00109.88 C
+ATOM 6399 C LEU B 517 115.295 96.717 171.261 1.00109.88 C
+ATOM 6400 O LEU B 517 116.323 97.321 170.939 1.00109.88 O
+ATOM 6401 CB LEU B 517 115.430 94.481 170.135 1.00109.88 C
+ATOM 6402 CG LEU B 517 115.564 93.624 171.395 1.00109.88 C
+ATOM 6403 CD1 LEU B 517 114.198 93.159 171.876 1.00109.88 C
+ATOM 6404 CD2 LEU B 517 116.481 92.437 171.143 1.00109.88 C
+ATOM 6405 N LEU B 518 114.719 96.839 172.450 1.00116.18 N
+ATOM 6406 CA LEU B 518 115.226 97.712 173.500 1.00116.18 C
+ATOM 6407 C LEU B 518 115.479 96.896 174.765 1.00116.18 C
+ATOM 6408 O LEU B 518 115.221 95.692 174.819 1.00116.18 O
+ATOM 6409 CB LEU B 518 114.250 98.861 173.770 1.00116.18 C
+ATOM 6410 CG LEU B 518 114.866 100.220 174.110 1.00116.18 C
+ATOM 6411 CD1 LEU B 518 115.671 100.754 172.935 1.00116.18 C
+ATOM 6412 CD2 LEU B 518 113.787 101.211 174.520 1.00116.18 C
+ATOM 6413 N HIS B 519 115.996 97.573 175.794 1.00120.82 N
+ATOM 6414 CA HIS B 519 116.267 96.910 177.064 1.00120.82 C
+ATOM 6415 C HIS B 519 114.992 96.510 177.795 1.00120.82 C
+ATOM 6416 O HIS B 519 115.056 95.697 178.723 1.00120.82 O
+ATOM 6417 CB HIS B 519 117.118 97.813 177.958 1.00120.82 C
+ATOM 6418 CG HIS B 519 116.675 99.243 177.970 1.00120.82 C
+ATOM 6419 ND1 HIS B 519 117.129 100.171 177.058 1.00120.82 N
+ATOM 6420 CD2 HIS B 519 115.818 99.904 178.784 1.00120.82 C
+ATOM 6421 CE1 HIS B 519 116.572 101.342 177.309 1.00120.82 C
+ATOM 6422 NE2 HIS B 519 115.772 101.207 178.351 1.00120.82 N
+ATOM 6423 N ALA B 520 113.846 97.062 177.406 1.00121.78 N
+ATOM 6424 CA ALA B 520 112.589 96.687 178.027 1.00121.78 C
+ATOM 6425 C ALA B 520 112.237 95.241 177.680 1.00121.78 C
+ATOM 6426 O ALA B 520 112.595 94.747 176.607 1.00121.78 O
+ATOM 6427 CB ALA B 520 111.469 97.619 177.574 1.00121.78 C
+ATOM 6428 N PRO B 521 111.550 94.535 178.579 1.00121.92 N
+ATOM 6429 CA PRO B 521 111.163 93.149 178.287 1.00121.92 C
+ATOM 6430 C PRO B 521 110.261 93.067 177.064 1.00121.92 C
+ATOM 6431 O PRO B 521 109.415 93.934 176.831 1.00121.92 O
+ATOM 6432 CB PRO B 521 110.430 92.708 179.559 1.00121.92 C
+ATOM 6433 CG PRO B 521 110.929 93.627 180.626 1.00121.92 C
+ATOM 6434 CD PRO B 521 111.178 94.938 179.946 1.00121.92 C
+ATOM 6435 N ALA B 522 110.451 92.009 176.280 1.00119.21 N
+ATOM 6436 CA ALA B 522 109.663 91.820 175.070 1.00119.21 C
+ATOM 6437 C ALA B 522 108.250 91.373 175.423 1.00119.21 C
+ATOM 6438 O ALA B 522 108.059 90.448 176.217 1.00119.21 O
+ATOM 6439 CB ALA B 522 110.334 90.797 174.157 1.00119.21 C
+ATOM 6440 N THR B 523 107.258 92.034 174.828 1.00118.17 N
+ATOM 6441 CA THR B 523 105.861 91.737 175.120 1.00118.17 C
+ATOM 6442 C THR B 523 105.070 91.525 173.834 1.00118.17 C
+ATOM 6443 O THR B 523 104.102 90.758 173.809 1.00118.17 O
+ATOM 6444 CB THR B 523 105.244 92.866 175.952 1.00118.17 C
+ATOM 6445 OG1 THR B 523 106.010 93.052 177.149 1.00118.17 O
+ATOM 6446 CG2 THR B 523 103.807 92.538 176.334 1.00118.17 C
+ATOM 6447 N VAL B 524 105.491 92.181 172.753 1.00114.59 N
+ATOM 6448 CA VAL B 524 104.724 92.198 171.505 1.00114.59 C
+ATOM 6449 C VAL B 524 105.097 90.936 170.732 1.00114.59 C
+ATOM 6450 O VAL B 524 105.991 90.936 169.885 1.00114.59 O
+ATOM 6451 CB VAL B 524 104.976 93.468 170.698 1.00114.59 C
+ATOM 6452 CG1 VAL B 524 103.894 93.650 169.644 1.00114.59 C
+ATOM 6453 CG2 VAL B 524 105.043 94.677 171.620 1.00114.59 C
+ATOM 6454 N CYS B 525 104.393 89.845 171.028 1.00115.56 N
+ATOM 6455 CA CYS B 525 104.512 88.608 170.269 1.00115.56 C
+ATOM 6456 C CYS B 525 103.321 87.719 170.590 1.00115.56 C
+ATOM 6457 O CYS B 525 102.804 87.732 171.710 1.00115.56 O
+ATOM 6458 CB CYS B 525 105.824 87.870 170.564 1.00115.56 C
+ATOM 6459 SG CYS B 525 106.476 88.066 172.236 1.00115.56 S
+ATOM 6460 N GLY B 526 102.895 86.946 169.592 1.00115.88 N
+ATOM 6461 CA GLY B 526 101.774 86.054 169.757 1.00115.88 C
+ATOM 6462 C GLY B 526 102.174 84.741 170.392 1.00115.88 C
+ATOM 6463 O GLY B 526 103.324 84.526 170.800 1.00115.88 O
+ATOM 6464 N PRO B 527 101.198 83.825 170.487 1.00117.18 N
+ATOM 6465 CA PRO B 527 101.407 82.493 171.067 1.00117.18 C
+ATOM 6466 C PRO B 527 102.423 81.665 170.287 1.00117.18 C
+ATOM 6467 O PRO B 527 102.562 80.474 170.564 1.00117.18 O
+ATOM 6468 CB PRO B 527 100.015 81.852 170.993 1.00117.18 C
+ATOM 6469 CG PRO B 527 99.065 82.996 170.859 1.00117.18 C
+ATOM 6470 CD PRO B 527 99.800 84.036 170.079 1.00117.18 C
+TER 6471 PRO B 527
+HETATM 6472 C1 NAG B 601 89.587 96.022 152.876 1.00 81.74 C
+HETATM 6473 C2 NAG B 601 88.875 94.824 153.507 1.00 81.74 C
+HETATM 6474 C3 NAG B 601 87.784 94.306 152.575 1.00 81.74 C
+HETATM 6475 C4 NAG B 601 86.835 95.433 152.192 1.00 81.74 C
+HETATM 6476 C5 NAG B 601 87.620 96.604 151.606 1.00 81.74 C
+HETATM 6477 C6 NAG B 601 86.753 97.805 151.310 1.00 81.74 C
+HETATM 6478 C7 NAG B 601 90.348 93.600 155.042 1.00 81.74 C
+HETATM 6479 C8 NAG B 601 91.305 92.456 155.193 1.00 81.74 C
+HETATM 6480 N2 NAG B 601 89.818 93.765 153.826 1.00 81.74 N
+HETATM 6481 O3 NAG B 601 87.065 93.263 153.222 1.00 81.74 O
+HETATM 6482 O4 NAG B 601 85.893 94.971 151.232 1.00 81.74 O
+HETATM 6483 O5 NAG B 601 88.622 97.036 152.538 1.00 81.74 O
+HETATM 6484 O6 NAG B 601 85.658 97.891 152.211 1.00 81.74 O
+HETATM 6485 O7 NAG B 601 90.067 94.341 155.979 1.00 81.74 O
+HETATM 6486 C1 NAG C 1 115.605 134.499 120.163 1.00 66.07 C
+HETATM 6487 C2 NAG C 1 117.129 134.418 120.277 1.00 66.07 C
+HETATM 6488 C3 NAG C 1 117.606 135.175 121.514 1.00 66.07 C
+HETATM 6489 C4 NAG C 1 117.075 136.601 121.500 1.00 66.07 C
+HETATM 6490 C5 NAG C 1 115.557 136.588 121.356 1.00 66.07 C
+HETATM 6491 C6 NAG C 1 114.956 137.969 121.240 1.00 66.07 C
+HETATM 6492 C7 NAG C 1 118.674 132.603 119.691 1.00 66.07 C
+HETATM 6493 C8 NAG C 1 118.990 131.146 119.848 1.00 66.07 C
+HETATM 6494 N2 NAG C 1 117.578 133.036 120.322 1.00 66.07 N
+HETATM 6495 O3 NAG C 1 119.028 135.180 121.549 1.00 66.07 O
+HETATM 6496 O4 NAG C 1 117.435 137.274 122.701 1.00 66.07 O
+HETATM 6497 O5 NAG C 1 115.192 135.875 120.165 1.00 66.07 O
+HETATM 6498 O6 NAG C 1 113.614 137.915 120.777 1.00 66.07 O
+HETATM 6499 O7 NAG C 1 119.379 133.353 119.023 1.00 66.07 O
+HETATM 6500 C1 NAG C 2 118.312 138.370 122.370 1.00 74.76 C
+HETATM 6501 C2 NAG C 2 118.789 139.026 123.669 1.00 74.76 C
+HETATM 6502 C3 NAG C 2 119.769 140.157 123.367 1.00 74.76 C
+HETATM 6503 C4 NAG C 2 120.902 139.658 122.479 1.00 74.76 C
+HETATM 6504 C5 NAG C 2 120.338 138.982 121.232 1.00 74.76 C
+HETATM 6505 C6 NAG C 2 121.406 138.360 120.363 1.00 74.76 C
+HETATM 6506 C7 NAG C 2 116.797 140.439 124.072 1.00 74.76 C
+HETATM 6507 C8 NAG C 2 115.721 140.787 125.055 1.00 74.76 C
+HETATM 6508 N2 NAG C 2 117.672 139.505 124.471 1.00 74.76 N
+HETATM 6509 O3 NAG C 2 120.295 140.668 124.586 1.00 74.76 O
+HETATM 6510 O4 NAG C 2 121.729 140.748 122.088 1.00 74.76 O
+HETATM 6511 O5 NAG C 2 119.445 137.924 121.612 1.00 74.76 O
+HETATM 6512 O6 NAG C 2 122.674 138.960 120.588 1.00 74.76 O
+HETATM 6513 O7 NAG C 2 116.868 140.980 122.971 1.00 74.76 O
+HETATM 6514 C1 NAG D 1 110.514 79.321 115.009 1.00 59.14 C
+HETATM 6515 C2 NAG D 1 109.791 78.802 113.771 1.00 59.14 C
+HETATM 6516 C3 NAG D 1 108.518 78.063 114.172 1.00 59.14 C
+HETATM 6517 C4 NAG D 1 108.831 76.977 115.193 1.00 59.14 C
+HETATM 6518 C5 NAG D 1 109.594 77.570 116.374 1.00 59.14 C
+HETATM 6519 C6 NAG D 1 110.052 76.528 117.368 1.00 59.14 C
+HETATM 6520 C7 NAG D 1 109.946 79.948 111.602 1.00 59.14 C
+HETATM 6521 C8 NAG D 1 110.827 78.814 111.170 1.00 59.14 C
+HETATM 6522 N2 NAG D 1 109.482 79.888 112.855 1.00 59.14 N
+HETATM 6523 O3 NAG D 1 107.921 77.487 113.017 1.00 59.14 O
+HETATM 6524 O4 NAG D 1 107.620 76.389 115.657 1.00 59.14 O
+HETATM 6525 O5 NAG D 1 110.774 78.236 115.904 1.00 59.14 O
+HETATM 6526 O6 NAG D 1 110.822 75.517 116.734 1.00 59.14 O
+HETATM 6527 O7 NAG D 1 109.668 80.878 110.851 1.00 59.14 O
+HETATM 6528 C1 NAG D 2 107.593 74.990 115.301 1.00 63.23 C
+HETATM 6529 C2 NAG D 2 106.461 74.323 116.080 1.00 63.23 C
+HETATM 6530 C3 NAG D 2 106.365 72.847 115.707 1.00 63.23 C
+HETATM 6531 C4 NAG D 2 106.245 72.686 114.198 1.00 63.23 C
+HETATM 6532 C5 NAG D 2 107.381 73.424 113.496 1.00 63.23 C
+HETATM 6533 C6 NAG D 2 107.258 73.405 111.990 1.00 63.23 C
+HETATM 6534 C7 NAG D 2 105.909 75.289 118.271 1.00 63.23 C
+HETATM 6535 C8 NAG D 2 104.836 76.057 117.559 1.00 63.23 C
+HETATM 6536 N2 NAG D 2 106.653 74.477 117.513 1.00 63.23 N
+HETATM 6537 O3 NAG D 2 105.234 72.269 116.349 1.00 63.23 O
+HETATM 6538 O4 NAG D 2 106.296 71.307 113.850 1.00 63.23 O
+HETATM 6539 O5 NAG D 2 107.386 74.802 113.894 1.00 63.23 O
+HETATM 6540 O6 NAG D 2 108.212 72.531 111.402 1.00 63.23 O
+HETATM 6541 O7 NAG D 2 106.095 75.400 119.479 1.00 63.23 O
+HETATM 6542 C1 FUC D 3 111.713 74.921 117.700 1.00 64.52 C
+HETATM 6543 C2 FUC D 3 112.191 73.582 117.116 1.00 64.52 C
+HETATM 6544 C3 FUC D 3 113.027 73.824 115.859 1.00 64.52 C
+HETATM 6545 C4 FUC D 3 114.204 74.752 116.183 1.00 64.52 C
+HETATM 6546 C5 FUC D 3 113.692 76.042 116.843 1.00 64.52 C
+HETATM 6547 C6 FUC D 3 114.812 76.919 117.383 1.00 64.52 C
+HETATM 6548 O2 FUC D 3 111.112 72.696 116.846 1.00 64.52 O
+HETATM 6549 O3 FUC D 3 113.563 72.594 115.382 1.00 64.52 O
+HETATM 6550 O4 FUC D 3 115.112 74.094 117.053 1.00 64.52 O
+HETATM 6551 O5 FUC D 3 112.812 75.771 117.961 1.00 64.52 O
+CONECT 4864 4865 4875
+CONECT 4865 4864 4866 4872
+CONECT 4866 4865 4867 4873
+CONECT 4867 4866 4868 4874
+CONECT 4868 4867 4869 4875
+CONECT 4869 4868 4876
+CONECT 4870 4871 4872 4877 4877
+CONECT 4871 4870
+CONECT 4872 4865 4870
+CONECT 4873 4866
+CONECT 4874 4867
+CONECT 4875 4864 4868
+CONECT 4876 4869
+CONECT 4877 4870 4870
+CONECT 4878 4879 4889
+CONECT 4879 4878 4880 4886
+CONECT 4880 4879 4881 4887
+CONECT 4881 4880 4882 4888
+CONECT 4882 4881 4883 4889
+CONECT 4883 4882 4890
+CONECT 4884 4885 4886 4891 4891
+CONECT 4885 4884
+CONECT 4886 4879 4884
+CONECT 4887 4880
+CONECT 4888 4881
+CONECT 4889 4878 4882
+CONECT 4890 4883
+CONECT 4891 4884 4884
+CONECT 4892 4893 4903
+CONECT 4893 4892 4894 4900
+CONECT 4894 4893 4895 4901
+CONECT 4895 4894 4896 4902
+CONECT 4896 4895 4897 4903
+CONECT 4897 4896 4904
+CONECT 4898 4899 4900 4905 4905
+CONECT 4899 4898
+CONECT 4900 4893 4898
+CONECT 4901 4894
+CONECT 4902 4895
+CONECT 4903 4892 4896
+CONECT 4904 4897
+CONECT 4905 4898 4898
+CONECT 4906 4907 4917
+CONECT 4907 4906 4908 4914
+CONECT 4908 4907 4909 4915
+CONECT 4909 4908 4910 4916
+CONECT 4910 4909 4911 4917
+CONECT 4911 4910 4918
+CONECT 4912 4913 4914 4919 4919
+CONECT 4913 4912
+CONECT 4914 4907 4912
+CONECT 4915 4908
+CONECT 4916 4909
+CONECT 4917 4906 4910
+CONECT 4918 4911
+CONECT 4919 4912 4912
+CONECT 6472 6473 6483
+CONECT 6473 6472 6474 6480
+CONECT 6474 6473 6475 6481
+CONECT 6475 6474 6476 6482
+CONECT 6476 6475 6477 6483
+CONECT 6477 6476 6484
+CONECT 6478 6479 6480 6485 6485
+CONECT 6479 6478
+CONECT 6480 6473 6478
+CONECT 6481 6474
+CONECT 6482 6475
+CONECT 6483 6472 6476
+CONECT 6484 6477
+CONECT 6485 6478 6478
+CONECT 6486 6487 6497
+CONECT 6487 6486 6488 6494
+CONECT 6488 6487 6489 6495
+CONECT 6489 6488 6490 6496
+CONECT 6490 6489 6491 6497
+CONECT 6491 6490 6498
+CONECT 6492 6493 6494 6499 6499
+CONECT 6493 6492
+CONECT 6494 6487 6492
+CONECT 6495 6488
+CONECT 6496 6489
+CONECT 6497 6486 6490
+CONECT 6498 6491
+CONECT 6499 6492 6492
+CONECT 6500 6501 6511
+CONECT 6501 6500 6502 6508
+CONECT 6502 6501 6503 6509
+CONECT 6503 6502 6504 6510
+CONECT 6504 6503 6505 6511
+CONECT 6505 6504 6512
+CONECT 6506 6507 6508 6513 6513
+CONECT 6507 6506
+CONECT 6508 6501 6506
+CONECT 6509 6502
+CONECT 6510 6503
+CONECT 6511 6500 6504
+CONECT 6512 6505
+CONECT 6513 6506 6506
+CONECT 6514 6515 6525
+CONECT 6515 6514 6516 6522
+CONECT 6516 6515 6517 6523
+CONECT 6517 6516 6518 6524
+CONECT 6518 6517 6519 6525
+CONECT 6519 6518 6526
+CONECT 6520 6521 6522 6527 6527
+CONECT 6521 6520
+CONECT 6522 6515 6520
+CONECT 6523 6516
+CONECT 6524 6517
+CONECT 6525 6514 6518
+CONECT 6526 6519
+CONECT 6527 6520 6520
+CONECT 6528 6529 6539
+CONECT 6529 6528 6530 6536
+CONECT 6530 6529 6531 6537
+CONECT 6531 6530 6532 6538
+CONECT 6532 6531 6533 6539
+CONECT 6533 6532 6540
+CONECT 6534 6535 6536 6541 6541
+CONECT 6535 6534
+CONECT 6536 6529 6534
+CONECT 6537 6530
+CONECT 6538 6531
+CONECT 6539 6528 6532
+CONECT 6540 6533
+CONECT 6541 6534 6534
+CONECT 6542 6543 6551
+CONECT 6543 6542 6544 6548
+CONECT 6544 6543 6545 6549
+CONECT 6545 6544 6546 6550
+CONECT 6546 6545 6547 6551
+CONECT 6547 6546
+CONECT 6548 6543
+CONECT 6549 6544
+CONECT 6550 6545
+CONECT 6551 6542 6546
+END
diff --git a/modules/mol/base/pymod/export_chain.cc b/modules/mol/base/pymod/export_chain.cc
index d358cc19883b7a867620475db820858c2ad26d6d..e560a25b33111b6747ae3122d2369f0005c44af9 100644
--- a/modules/mol/base/pymod/export_chain.cc
+++ b/modules/mol/base/pymod/export_chain.cc
@@ -151,4 +151,5 @@ void export_Chain()
def("ChainTypeFromString", ChainTypeFromStringPtr);
def("StringFromChainType", &StringFromChainType);
+ def("EntityTypeFromChainType", &EntityTypeFromChainType);
}
diff --git a/modules/mol/mm/src/CMakeLists.txt b/modules/mol/mm/src/CMakeLists.txt
index 21da031198800411cc09856a2978bb243c97cccd..51083bd8cd15d9e5f2c1862f2c49ce4e31cf9425 100644
--- a/modules/mol/mm/src/CMakeLists.txt
+++ b/modules/mol/mm/src/CMakeLists.txt
@@ -48,7 +48,7 @@ module(NAME mol_mm SOURCES ${OST_MOL_MM_SOURCES}
HEADERS ${OST_MOL_MM_HEADERS}
HEADER_OUTPUT_DIR ost/mol/mm
DEPENDS_ON ${MOL_MM_DEPS}
- LINK ${BOOST_PROGRAM_OPTIONS})
+ LINK Boost::program_options)
target_link_libraries(ost_mol_mm ${OPEN_MM_LIBRARIES})
diff --git a/modules/mol/mm/tests/test.ff b/modules/mol/mm/tests/test.ff
index a9dfffe15ebe5915d3daba9c199e01cef5645e0c..adc824ba50b8e6c3a58c3a1afcc9b94e02396b07 100644
Binary files a/modules/mol/mm/tests/test.ff and b/modules/mol/mm/tests/test.ff differ
diff --git a/modules/seq/alg/src/hmm_pseudo_counts.cc b/modules/seq/alg/src/hmm_pseudo_counts.cc
index 37d2d490b7a6c7bfdc4fea67dc84d289c77c2960..3932bcaf4ff65a4856b148cb2a59738ebbf4b75b 100644
--- a/modules/seq/alg/src/hmm_pseudo_counts.cc
+++ b/modules/seq/alg/src/hmm_pseudo_counts.cc
@@ -1,7 +1,6 @@
#include <ost/seq/alg/hmm_pseudo_counts.hh>
#include <boost/algorithm/string/predicate.hpp>
-#include <boost/filesystem/convenience.hpp>
#include <boost/filesystem/fstream.hpp>
#include <boost/iostreams/filter/gzip.hpp>
#include <boost/iostreams/filtering_stream.hpp>
@@ -143,7 +142,7 @@ ContextProfileDBPtr ContextProfileDB::FromCRF(const String& filename) {
throw Error("Could not open " + filename);
}
// add unzip if necessary
- if(boost::iequals(".gz", boost::filesystem::extension(filename))) {
+ if(boost::iequals(".gz", boost::filesystem::path(filename).extension().string())) {
in.push(boost::iostreams::gzip_decompressor());
}
in.push(stream);
diff --git a/modules/seq/alg/src/sequence_identity.cc b/modules/seq/alg/src/sequence_identity.cc
index 080dc3810398e467c2cbe021006337b60e69bd29..825c924236df5941684c9341aca05852b73964f6 100644
--- a/modules/seq/alg/src/sequence_identity.cc
+++ b/modules/seq/alg/src/sequence_identity.cc
@@ -30,8 +30,8 @@ Real SequenceIdentity(const AlignmentHandle& aln, RefMode::Type ref_mode,
{
int non_gap_count=0;
int identical_count=0;
- const String& sa=aln.GetSequence(seq_a).GetString();
- const String& sb=aln.GetSequence(seq_b).GetString();
+ String sa=aln.GetSequence(seq_a).GetString();
+ String sb=aln.GetSequence(seq_b).GetString();
for (String::const_iterator
i=sa.begin(), e=sa.end(), j=sb.begin(); i!=e; ++i, ++j) {
if (!((*i)== '-' || (*j)=='-')) {
diff --git a/modules/seq/alg/src/sequence_similarity.cc b/modules/seq/alg/src/sequence_similarity.cc
index 4d20e7134f723e39a006db1b39a179b91d120a4d..3fb4e41ef030bf629a198ab4f3c9bb3365bf4041 100644
--- a/modules/seq/alg/src/sequence_similarity.cc
+++ b/modules/seq/alg/src/sequence_similarity.cc
@@ -28,8 +28,8 @@ Real SequenceSimilarity(const AlignmentHandle& aln, SubstWeightMatrixPtr subst,
int non_gap_count=0;
int similarity_score = 0;
- const String& sa=aln.GetSequence(seq_a).GetString();
- const String& sb=aln.GetSequence(seq_b).GetString();
+ String sa=aln.GetSequence(seq_a).GetString();
+ String sb=aln.GetSequence(seq_b).GetString();
for (String::const_iterator
i=sa.begin(), e=sa.end(), j=sb.begin(); i!=e; ++i, ++j) {
diff --git a/modules/seq/base/src/CMakeLists.txt b/modules/seq/base/src/CMakeLists.txt
index ff359c8ad8dba949f3f0bfbf1aab122b973d4bd9..d722d8e06d0f6ddf8f02fb171dddd3eb75c4d446 100644
--- a/modules/seq/base/src/CMakeLists.txt
+++ b/modules/seq/base/src/CMakeLists.txt
@@ -40,5 +40,5 @@ endif()
module(NAME seq SOURCES ${OST_SEQ_SOURCES}
HEADERS ${OST_SEQ_IMPL_HEADERS} IN_DIR impl
${OST_SEQ_HEADERS}
- LINK ${BOOST_IOSTREAM_LIBRARIES}
- DEPENDS_ON ost_mol ${INFO_DEPS})
\ No newline at end of file
+ LINK Boost::iostreams
+ DEPENDS_ON ost_mol ${INFO_DEPS})
diff --git a/singularity/Singularity b/singularity/Singularity
index 16952c6347c17cec62f43ea5707d9b43f59c66a8..47f8d5467a940ffc6648f120a60055213db8811a 100644
--- a/singularity/Singularity
+++ b/singularity/Singularity
@@ -1,5 +1,5 @@
BootStrap: docker
-From: registry.scicore.unibas.ch/schwede/openstructure:2.9.2
+From: registry.scicore.unibas.ch/schwede/openstructure:2.10.0
%post
##############################################################################
# POST
diff --git a/tools/molck/main.cc b/tools/molck/main.cc
index efed0e21fc749d05491edb4c74febe05b08f6051..b855dc5ddb8ef67acbccac54bf8549ce87fd3cda 100644
--- a/tools/molck/main.cc
+++ b/tools/molck/main.cc
@@ -116,8 +116,8 @@ ost::conop::CompoundLibPtr load_compound_lib(const String& custom_path)
"look for compounds.chemlib in the current working directory");
} else {
fs::path path_and_exe(exe_path);
- fs::path path_only=path_and_exe.branch_path();
- fs::path share_path = path_only.branch_path();
+ fs::path path_only=path_and_exe.parent_path();
+ fs::path share_path = path_only.parent_path();
share_path = share_path / "share" / "openstructure" / "compounds.chemlib";
String share_path_string=BFPathToString(share_path);