diff --git a/CHANGELOG.txt b/CHANGELOG.txt
index 0e6c4c7a792e9e919ac39a948ae89523c7efe940..68c4c91e887ac527fb44c15547142349a8864f04 100644
--- a/CHANGELOG.txt
+++ b/CHANGELOG.txt
@@ -17,15 +17,18 @@ Changes in Release 2.4.0
* Stereochemistry related algorithms in mol.alg.stereochemistry. Identifies
clashes and non-sensible bond lengths/angles based on parameterizations from
CCP4 MON_LIB.
+ * Add non-polymer/small molecule ligand scoring algorithm with lDDT-PLI and
+ symmetry-corrected ligand RMSD scores that were used in CASP15.
* Better compression in OMF structure format.
- * One central scoring object: mol.alg.scoring.Scorer. Access to all
- OpenStructure specific scoring capabilities including required
- pre-processing of model/reference (cleanup, stereochemistry checks,
- chain mapping etc.).
+ * Two central scoring objects to access to all OpenStructure specific scoring
+ capabilities. Tertiary and quaternary structures and interactions, including
+ required pre-processing of model/reference (cleanup, stereochemistry checks,
+ chain mapping etc.) with mol.alg.scoring.Scorer.
+ Non-polymer/small molecule ligands with mol.alg.ligand_scoring.LigandScorer.
* Re-write of compare-structures action to include newly developed chain
mapping and scores. The old action is available as compare-structures-legacy.
- * Add compare-ligand-structures action which computes lDDT-PLI and ligand RMSD
- scores in protein complexes.
+ * Add compare-ligand-structures action which computes lDDT-PLI and
+ symmetry-corrected ligand RMSD scores in protein complexes.
* Several minor bug fixes and improvements.
Changes in Release 2.3.1
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5f81621413811bd35930ff6507a3ddfd39e9e359..83aa5d857cd44b803c1de242cfeb5cdbe018624b 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -14,8 +14,8 @@ cmake_policy(SET CMP0060 NEW)
project(OpenStructure CXX C)
set (CMAKE_EXPORT_COMPILE_COMMANDS 1)
set (OST_VERSION_MAJOR 2)
-set (OST_VERSION_MINOR 3)
-set (OST_VERSION_PATCH 1)
+set (OST_VERSION_MINOR 4)
+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)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index a9eb8c72b29fc263b2018d4e9963172ddfe9eeba..ee7575218cf7638617f91c89a07870463f1fcb7f 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -7,8 +7,9 @@ Example: ost compare-ligand-structures \\
-r reference.cif \\
--lddt-pli --rmsd
-Only minimal cleanup steps are performed (remove hydrogens, and for structures
-only, remove unknown atoms and cleanup element column).
+Structures of polymer entities (proteins and nucleotides) can be given in PDB
+or mmCIF format. If the structure is given in mmCIF format, only the asymmetric
+unit (AU) is used for 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,
@@ -19,6 +20,12 @@ For structures given in PDB format, this is based on the HET records and is
normally not what you want. You should always give ligands as SDF for
structures in PDB format.
+Polymer/oligomeric ligands (saccharides, peptides, nucleotides) are not
+supported.
+
+Only minimal cleanup steps are performed (remove hydrogens, and for structures
+of polymers only, remove unknown atoms and cleanup element column).
+
Ligands in mmCIF and PDB files must comply with the PDB component dictionary
definition, and have properly named residues and atoms, in order for
ligand connectivity to be loaded correctly. Ligands loaded from SDF files
@@ -41,7 +48,7 @@ options, this is a dictionary with three keys:
Each score is opt-in and, be enabled with optional arguments and is added
to the output. Keys correspond to the values in "model_ligands" above.
-Only mapped ligands are reported.
+Only assigned (mapped) ligands are reported.
"""
import argparse
@@ -111,7 +118,7 @@ def _ParseArgs():
"--model-format",
dest="model_format",
default="auto",
- choices=["pdb", "mmcif"],
+ choices=["pdb", "mmcif", "cif"],
help=("Format of model file. Inferred from path if not given."))
parser.add_argument(
@@ -120,7 +127,7 @@ def _ParseArgs():
"--ref-format",
dest="reference_format",
default="auto",
- choices=["cif", "mmcif"],
+ choices=["pdb", "mmcif", "cif"],
help=("Format of reference file. Inferred from path if not given."))
parser.add_argument(
@@ -141,13 +148,19 @@ def _ParseArgs():
"a global BLOSUM62-based alignment (NUC44 for nucleotides)."))
parser.add_argument(
- "-cr",
- "--check-resnames",
- dest="check_resnames",
- default=True,
- action="store_false",
- help=("Enforce residue name matches between mapped model and target"
- "residues."))
+ "-ec",
+ "--enforce-consistency",
+ dest="enforce_consistency",
+ default=False,
+ action="store_true",
+ help=("Enforce consistency of residue names between the reference "
+ "binding site and the model. By default residue name "
+ "discrepancies are reported but the program proceeds. "
+ "If this is set to True, the program will fail with an error "
+ "message if the residues names differ. "
+ "Note: more binding site mappings may be explored during "
+ "scoring, but only inconsistencies in the selected mapping are "
+ "reported."))
parser.add_argument(
"-sm",
@@ -271,8 +284,8 @@ def _LoadLigand(file):
Load a single ligand from file names. Return an entity.
"""
ligand_ent = ost.io.LoadEntity(file, format="sdf")
- ligand_ent.Select("ele != H")
- return ligand_ent.Copy()
+ ligand_view = ligand_ent.Select("ele != H")
+ return ost.mol.CreateEntityFromView(ligand_view, False)
def _Validate(structure, ligands, legend, fault_tolerant=False):
@@ -302,7 +315,8 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
model_ligands=model_ligands,
target_ligands=reference_ligands,
resnum_alignments=args.residue_number_alignment,
- check_resnames=args.check_resnames,
+ check_resnames=args.enforce_consistency,
+ rename_ligand_chain=True,
substructure_match=args.substructure_match,
radius=args.radius,
lddt_pli_radius=args.lddt_pli_radius,
@@ -343,7 +357,19 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
lddt_pli["reference_ligand"] = reference_ligands_map[
lddt_pli.pop("target_ligand")]
lddt_pli["model_ligand"] = model_key
- lddt_pli["transform"] = str(lddt_pli["transform"])
+ transform_data = lddt_pli["transform"].data
+ lddt_pli["transform"] = [transform_data[i:i + 4]
+ for i in range(0, len(transform_data),
+ 4)]
+ lddt_pli["bs_ref_res"] = [r.qualified_name for r in
+ lddt_pli["bs_ref_res"]]
+ lddt_pli["bs_ref_res_mapped"] = [r.qualified_name for r in
+ lddt_pli["bs_ref_res_mapped"]]
+ lddt_pli["bs_mdl_res_mapped"] = [r.qualified_name for r in
+ lddt_pli["bs_mdl_res_mapped"]]
+ lddt_pli["inconsistent_residues"] = ["%s-%s" %(
+ x.qualified_name, y.qualified_name) for x,y in lddt_pli[
+ "inconsistent_residues"]]
out["lddt_pli"][model_key] = lddt_pli
if args.rmsd:
@@ -354,7 +380,18 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
rmsd["reference_ligand"] = reference_ligands_map[
rmsd.pop("target_ligand")]
rmsd["model_ligand"] = model_key
- rmsd["transform"] = str(rmsd["transform"])
+ transform_data = rmsd["transform"].data
+ rmsd["transform"] = [transform_data[i:i + 4]
+ for i in range(0, len(transform_data), 4)]
+ rmsd["bs_ref_res"] = [r.qualified_name for r in
+ rmsd["bs_ref_res"]]
+ rmsd["bs_ref_res_mapped"] = [r.qualified_name for r in
+ rmsd["bs_ref_res_mapped"]]
+ rmsd["bs_mdl_res_mapped"] = [r.qualified_name for r in
+ rmsd["bs_mdl_res_mapped"]]
+ rmsd["inconsistent_residues"] = ["%s-%s" %(
+ x.qualified_name, y.qualified_name) for x,y in rmsd[
+ "inconsistent_residues"]]
out["rmsd"][model_key] = rmsd
return out
diff --git a/actions/ost-compare-structures b/actions/ost-compare-structures
index c1a263206c5824d0d058273328e30dc543891258..e88068505e10a7c1b1293b2570dafc0fc995933f 100644
--- a/actions/ost-compare-structures
+++ b/actions/ost-compare-structures
@@ -5,25 +5,35 @@ Example: ost compare-structures -m model.pdb -r reference.cif
Loads the structures and performs basic cleanup:
- * Assign elements according to the PDB compound dictionary
+ * Assign elements according to the PDB Chemical Component Dictionary
* Map nonstandard residues to their parent residues as defined by the PDB
- compound dictionary, e.g. phospho-serine => serine
+ Chemical Component Dictionary, e.g. phospho-serine => serine
* Remove hydrogens
* Remove OXT atoms
* Remove unknown atoms, i.e. atoms that are not expected according to the PDB
- compound dictionary
+ 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 five keys:
-
+options, this is a dictionary with 8 keys:
+
+ * "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: 10 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.
* "chain_mapping": A dictionary with reference chain names as keys and the
- mapped model chain names as values.
+ mapped model chain names as values. Missing chains are either not mapped
+ (but present in "chem_groups", "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.
- * "chem_groups": Groups of polypeptides/polynucleotides that are considered
- chemically equivalent. You can derive stoichiometry from this.
* "inconsistent_residues": List of strings that represent name mismatches of
aligned residues in form
<trg_cname>.<trg_rname><trg_rnum>-<mdl_cname>.<mdl_rname><mdl_rnum>.
@@ -41,7 +51,7 @@ enabling -rna/--residue-number-alignment is recommended.
Each score is opt-in and can be enabled with optional arguments.
-Example to compute local 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
@@ -117,9 +127,9 @@ def _ParseArgs():
default=None,
type=int,
help=("Only has an effect if model is in mmcif format. By default, "
- "the assymetric unit (AU) is used for scoring. If there are "
- "biounits defined in the mmcif file, you can specify the index "
- "of the one which should be used."))
+ "the asymmetric unit (AU) is used for scoring. If there are "
+ "biounits defined in the mmcif file, you can specify the "
+ "(0-based) index of the one which should be used."))
parser.add_argument(
"-rb",
@@ -129,9 +139,9 @@ def _ParseArgs():
default=None,
type=int,
help=("Only has an effect if reference is in mmcif format. By default, "
- "the assymetric unit (AU) is used for scoring. If there are "
- "biounits defined in the mmcif file, you can specify the index "
- "of the one which should be used."))
+ "the asymmetric unit (AU) is used for scoring. If there are "
+ "biounits defined in the mmcif file, you can specify the "
+ "(0-based) index of the one which should be used."))
parser.add_argument(
"-rna",
@@ -380,7 +390,7 @@ def _LoadStructure(structure_path, sformat=None, fault_tolerant=False,
fault_tolerant=fault_tolerant)
if bu_idx >= len(cif_info.biounits):
raise RuntimeError(f"Invalid biounit index - requested {bu_idx} "
- f"cif file has {len(cif_info.biounits)}")
+ f"must be < {len(cif_info.biounits)}.")
biounit = cif_info.biounits[bu_idx]
entity = biounit.PDBize(cif_entity, min_polymer_size=0)
if not entity.IsValid():
@@ -458,10 +468,13 @@ def _Process(model, reference, args):
raise RuntimeError(f"Inconsistent residues observed: {' '.join(ir)}")
out = dict()
+ out["reference_chains"] = [ch.GetName() for ch in scorer.target.chains]
+ 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["chain_mapping"] = scorer.mapping.GetFlatMapping()
out["aln"] = [_AlnToFastaStr(aln) for aln in scorer.aln]
out["inconsistent_residues"] = ir
- out["chem_groups"] = scorer.chain_mapper.chem_groups
if args.lddt:
out["lddt"] = scorer.lddt
diff --git a/cmake_support/OST.cmake b/cmake_support/OST.cmake
index 2e5a58c5950bc927300d128ebdee8000002a6467..3456bc0dc3eec871c172798e790f33fc00744d36 100644
--- a/cmake_support/OST.cmake
+++ b/cmake_support/OST.cmake
@@ -942,7 +942,7 @@ endmacro()
set(_BOOST_MIN_VERSION 1.31)
macro(setup_boost)
- set (Boost_NO_BOOST_CMAKE TRUE)
+ #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)
diff --git a/docker/Dockerfile b/docker/Dockerfile
index d18bad77b5943009ef1ba47f950734a79bbd9524..1975e401be9e21d7bcbee708b8ab5b5d068ebc5b 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -2,7 +2,7 @@ FROM ubuntu:22.04
# ARGUMENTS
###########
-ARG OPENSTRUCTURE_VERSION="2.3.1"
+ARG OPENSTRUCTURE_VERSION="2.4.0"
ARG SRC_FOLDER="/usr/local/src"
ARG CPUS_FOR_MAKE=2
ARG OPENMM_VERSION="7.7.0"
@@ -33,6 +33,7 @@ RUN apt-get update -y && apt-get install -y cmake \
swig \
clustalw \
cython3 \
+ voronota \
locales && \
# CLEANUP
rm -rf /var/lib/apt/lists/*
diff --git a/modules/conop/doc/compoundlib.rst b/modules/conop/doc/compoundlib.rst
index 40cae3e669545afbf9a7497ac56ff6b63d585fce..b454ff98d8e20725ba0186c22a78689d342d934f 100644
--- a/modules/conop/doc/compoundlib.rst
+++ b/modules/conop/doc/compoundlib.rst
@@ -236,8 +236,10 @@ After downloading the file use :program:`chemdict_tool` to convert the MMCIF di
chemdict_tool create <components.cif> <compounds.chemlib>
-Note that the :program:`chemdict_tool` only understands `.cif` and `.cif.gz`
-files. If you have would like to use other sources for the compound definitions, consider writing a script by using the :doc:`compound library <compoundlib>` API.
+Notes:
+
+- The :program:`chemdict_tool` only understands `.cif` and `.cif.gz` files. If you have would like to use other sources for the compound definitions, consider writing a script by using the :doc:`compound library <compoundlib>` API.
+- This also loads compounds which are obsoleted by the PDB to maximize compatibility with older PDB files.
If you are working with CHARMM trajectory files, you will also have to add the
definitions for CHARMM. Assuming your are in the top-level source directory of
diff --git a/modules/conop/doc/connectivity.rst b/modules/conop/doc/connectivity.rst
index f04e978a577e72c6546c654f281abc6aaaadb46d..e379494601a31f27a15673f6b7992e140102c287 100644
--- a/modules/conop/doc/connectivity.rst
+++ b/modules/conop/doc/connectivity.rst
@@ -7,16 +7,14 @@ Connectivity
Motivation
--------------------------------------------------------------------------------
-
The connectivity of atoms is notoriously difficult to come by for biological
macromolecules. PDB files, the de facto standard exchange format for structural
information allows bonds to be specified in CONECT records. However, they are not
-mandatory. Many programs, especially the ones not requiring on connectivity of
+mandatory. Many programs, especially the ones not depending on connectivity of
atoms, do not write CONECT records. As a result, programs and structural biology
frameworks can't rely on connectivity information to be present. The connectivity
information needs to be derived in the program itself.
-
Loader heuristics are great if you are the one that implemented them but are
problematic if you are just the user of a software that has them. As time goes
on, these heuristics become buried in thousands of lines of code and they are
@@ -41,12 +39,13 @@ Processors
The exact behaviour for a processor is implementation-specific. So far, two
classes implement the processor interface: A heuristic and a rule-based
-processor. The processor mainly differ in the source of their connectivity
-information. The Heuristicprocessor uses a hard-coded heuristic connectivity
-table for the 20 standard amino acids as well as nucleotides.For other
-compounds such as ligands the HeuristicProcessor runs a distance-based
+processor. The processors mainly differ in the source of their connectivity
+information. The `HeuristicProcessor` uses a hard-coded heuristic connectivity
+table for the 20 standard amino acids as well as nucleotides. For other
+compounds such as ligands the `HeuristicProcessor` runs a distance-based
connectivity algorithm that connects two atoms if they are closer than a certain
-threshold. The RuleBasedProcessor uses a connectivity library containing all
+threshold. The `RuleBasedProcessor` uses the
+:doc:`compound library <compoundlib>`, a connectivity library containing all
molecular components present in the PDB files on PDB.org. The library can easily
be extended with custom connectivity information, if required.
@@ -94,6 +93,15 @@ be extended with custom connectivity information, if required.
:type: :class:`ConopAction`
+ .. attribute:: connect_hetatm
+
+ :type: :class:`bool`
+
+ Whether to connect atoms that are both hetatms. Enabled by default.
+ Disabling can be useful if there are compounds which are not covered
+ by the PDB component dictionary and you prefer to create your own
+ connectivity for those.
+
.. method:: Process(ent)
Processess the entity *ent* according to the current options.
@@ -101,7 +109,9 @@ be extended with custom connectivity information, if required.
.. class:: HeuristicProcessor(check_bond_feasibility=False, \
assign_torsions=True, connect=True, \
- peptide_bonds=True, zero_occ_treatment=CONOP_WARN)
+ peptide_bonds=True, \
+ connect_hetatm=True, \
+ zero_occ_treatment=CONOP_WARN)
The :class:`HeuristicProcessor` implements the :class:`Processor` interface.
Refer to its documentation for methods and accessors common to all processor.
@@ -110,6 +120,7 @@ be extended with custom connectivity information, if required.
:param assign_torsions: Sets :attr:`~Processor.assign_torsions`
:param connect: Sets :attr:`~Processor.connect`
:param peptide_bonds: Sets :attr:`~Processor.peptide_bonds`
+ :param connect_hetatm: Sets :attr:`~Processor.connect_hetatm`
:param zero_occ_treatment: Sets :attr:`~Processor.zero_occ_treatment`
@@ -119,7 +130,8 @@ be extended with custom connectivity information, if required.
unknown_atom_treatment=CONOP_WARN, \
check_bond_feasibility=False, \
assign_torsions=True, connect=True, \
- peptide_bonds=True, zero_occ_treatment=CONOP_WARN)
+ peptide_bonds=True, connect_hetatm=True, \
+ zero_occ_treatment=CONOP_WARN)
The :class:`RuleBasedProcessor` implements the :class:`Processor` interface.
Refer to its documentation for methods and accessors common to all processor.
@@ -134,6 +146,7 @@ be extended with custom connectivity information, if required.
:param assign_torsions: Sets :attr:`~Processor.assign_torsions`
:param connect: Sets :attr:`~Processor.connect`
:param peptide_bonds: Sets :attr:`~Processor.peptide_bonds`
+ :param connect_hetatm: Sets :attr:`~Processor.connect_hetatm`
:param zero_occ_treatment: Sets :attr:`~Processor.zero_occ_treatment`
.. attribute:: fix_elements
diff --git a/modules/conop/pymod/export_heuristic.cc b/modules/conop/pymod/export_heuristic.cc
index 275245a7eaeeac0ef66b571556a9d64161ceb36a..b83a77ca031b0dfe829ce9781cf9a24c8d4fdb44 100644
--- a/modules/conop/pymod/export_heuristic.cc
+++ b/modules/conop/pymod/export_heuristic.cc
@@ -29,11 +29,12 @@ void export_heuristic() {
class_<HeuristicProcessor, HeuristicProcessorPtr,
boost::noncopyable, bases<Processor> >("HeuristicProcessor",
init<>())
- .def(init<bool,bool,bool,bool,ConopAction>(
+ .def(init<bool,bool,bool,bool,bool,ConopAction>(
(arg("check_bond_feasibility")=false,
arg("assign_torsions")=true,
arg("connect")=true,
arg("peptide_bonds")=true,
+ arg("connect_hetatm")=true,
arg("zero_occ_treatment")=CONOP_WARN)))
;
}
diff --git a/modules/conop/pymod/export_processor.cc b/modules/conop/pymod/export_processor.cc
index 262a1dffffbc80e4343693d493f2098f6d12a623..726979edfcbb984a8d626cea247b0cdb862d653d 100644
--- a/modules/conop/pymod/export_processor.cc
+++ b/modules/conop/pymod/export_processor.cc
@@ -86,6 +86,8 @@ void export_processor() {
&Processor::SetConnect)
.add_property("peptide_bonds", &Processor::GetConnectAminoAcids,
&Processor::SetConnectAminoAcids)
+ .add_property("connect_hetatm", &Processor::GetConnectHetatm,
+ &Processor::SetConnectHetatm)
.add_property("zero_occ_treatment", &Processor::GetZeroOccTreatment,
&Processor::SetZeroOccTreatment)
.def("Process", &Processor::Process,
diff --git a/modules/conop/pymod/export_rule_based.cc b/modules/conop/pymod/export_rule_based.cc
index 7b22b6d2d8f29cf474ae5fd367786835a5edb34c..ad0414dd23e7b9b5cb265b26e35dbfba5e5f6ac8 100644
--- a/modules/conop/pymod/export_rule_based.cc
+++ b/modules/conop/pymod/export_rule_based.cc
@@ -28,7 +28,7 @@ void export_rule_based() {
class_<RuleBasedProcessor, RuleBasedProcessorPtr,
boost::noncopyable, bases<Processor> >("RuleBasedProcessor",
init<CompoundLibPtr>())
- .def(init<CompoundLibPtr,bool,bool,ConopAction,ConopAction,bool,bool,bool,bool,ConopAction>(
+ .def(init<CompoundLibPtr,bool,bool,ConopAction,ConopAction,bool,bool,bool,bool,bool,ConopAction>(
(arg("lib"), arg("fix_elements")=true, arg("strict_hydrogens")=false,
arg("unknown_res_treatment")=CONOP_WARN,
arg("unknown_atom_treatment")=CONOP_WARN,
@@ -36,6 +36,7 @@ void export_rule_based() {
arg("assign_torsions")=true,
arg("connect")=true,
arg("peptide_bonds")=true,
+ arg("connect_hetatm")=true,
arg("zero_occ_treatment")=CONOP_WARN)))
.add_property("fix_element", &RuleBasedProcessor::GetFixElement,
&RuleBasedProcessor::SetFixElement)
diff --git a/modules/conop/src/compound_lib.cc b/modules/conop/src/compound_lib.cc
index 7c3fc9eebf33058e3d468609710613b436bbd538..3c434b86b306c807770a4179186574002f64cf48 100644
--- a/modules/conop/src/compound_lib.cc
+++ b/modules/conop/src/compound_lib.cc
@@ -36,13 +36,23 @@ namespace ost { namespace conop {
namespace {
+/*
+COMMENT ON CREATE_CMD
+
+CREATE_CMD specifies so called affinities. e.g. VARCHAR(64) where common sense
+interprets the number 64 as max length of entries in that column.
+However, sqlite 3 totally ignores this an interprets it as TEXT without any
+limits. Long story short, don't worry about formulas longer than 64 characters
+or longer names etc.
+*/
+
const char* CREATE_CMD[]={
"CREATE TABLE IF NOT EXISTS chemlib_info ( "
" creation_date TIMESTAMP, "
" ost_version_used VARCHAR(64) NOT NULL);",
"CREATE TABLE IF NOT EXISTS chem_compounds ( "
" id INTEGER PRIMARY KEY AUTOINCREMENT, "
-" tlc VARCHAR(3) NOT NULL, "
+" tlc VARCHAR(5) NOT NULL, "
" olc VARCHAR(1) NOT NULL, "
" dialect VARCHAR(1) NOT NULL, "
" chem_class VARCHAR(1), "
diff --git a/modules/conop/src/heuristic.hh b/modules/conop/src/heuristic.hh
index 2b70864aa12e5111b98923accb57cddcc4643495..5a72250f146e17861dfe807b4c746573f2086880 100644
--- a/modules/conop/src/heuristic.hh
+++ b/modules/conop/src/heuristic.hh
@@ -41,8 +41,9 @@ public:
virtual ProcessorPtr Copy() const {
return ProcessorPtr(new HeuristicProcessor(*this));
}
- HeuristicProcessor(bool bf, bool at, bool cn, bool aa, ConopAction zo):
- Processor(bf, at, cn, aa, zo),
+ HeuristicProcessor(bool bf, bool at, bool cn, bool aa, bool ch,
+ ConopAction zo):
+ Processor(bf, at, cn, aa, ch, zo),
lib_()
{}
diff --git a/modules/conop/src/processor.cc b/modules/conop/src/processor.cc
index 844256a3c00ff4c5eb1f8a0a23d0e15d19478909..840c8b4a798e031e92e2bc94e2574e23aded46d4 100644
--- a/modules/conop/src/processor.cc
+++ b/modules/conop/src/processor.cc
@@ -304,6 +304,9 @@ void Processor::ConnectAtomsOfResidue(mol::ResidueHandle rh,
a2.GetElement()=="D")) {
continue;
}
+ if (!connect_hetatm_ && a1.IsHetAtom() && a2.IsHetAtom()) {
+ continue;
+ }
if (!this->GetCheckBondFeasibility()) {
e.Connect(a1, a2, bond.order);
} else {
@@ -391,6 +394,9 @@ void Processor::DistanceBasedConnect(mol::AtomHandle atom) const
for (mol::AtomHandleList::const_iterator it=alist.begin(),
e=alist.end();it!=e;++it) {
if (*it!=atom) {
+ if (!connect_hetatm_ && it->IsHetAtom() && atom.IsHetAtom()) {
+ continue;
+ }
if (IsBondFeasible(atom, *it)) {
if (it->GetResidue()==res_a ||
Processor::AreResiduesConsecutive(res_a, it->GetResidue())) {
diff --git a/modules/conop/src/processor.hh b/modules/conop/src/processor.hh
index 81add923d0886fd88aa75f47d2093d5b312e5eaf..2c7bf495a6b216ca4b13f111d68ac1dce66b8301 100644
--- a/modules/conop/src/processor.hh
+++ b/modules/conop/src/processor.hh
@@ -66,19 +66,20 @@ protected:
void DistanceBasedConnect(mol::AtomHandle atom) const;
mol::AtomHandle LocateAtom(const mol::AtomHandleList&, int ordinal) const;
public:
- Processor(bool bf, bool at, bool cn, bool aa, ConopAction zo): check_bond_feasibility_(bf),
- assign_torsions_(at), connect_(cn), connect_aa_(aa),
- zero_occ_treatment_(zo) {}
+ Processor(bool bf, bool at, bool cn, bool aa, bool ch, ConopAction zo):
+ check_bond_feasibility_(bf), assign_torsions_(at), connect_(cn),
+ connect_aa_(aa), connect_hetatm_(ch), zero_occ_treatment_(zo) {}
Processor(): check_bond_feasibility_(false),
assign_torsions_(true), connect_(true), connect_aa_(true),
- zero_occ_treatment_(CONOP_SILENT) {}
+ connect_hetatm_(true), zero_occ_treatment_(CONOP_SILENT) {}
+
void SetConnect(bool connect) {
connect_ = connect;
}
-
bool GetConnect() const {
return connect_;
}
+
void SetAssignTorsions(bool flag) {
assign_torsions_ = flag;
}
@@ -92,23 +93,29 @@ public:
void SetConnectAminoAcids(bool c) {
connect_aa_ = c;
}
+
+ bool GetConnectHetatm() const {
+ return connect_hetatm_;
+ }
+ void SetConnectHetatm(bool c) {
+ connect_hetatm_ = c;
+ }
+
bool GetCheckBondFeasibility() const {
return check_bond_feasibility_;
}
-
void SetCheckBondFeasibility(bool flag) {
check_bond_feasibility_ = flag;
}
-
ConopAction GetZeroOccTreatment() const {
return zero_occ_treatment_;
}
-
void SetZeroOccTreatment(ConopAction action) {
zero_occ_treatment_ = action;
}
+
virtual String ToString() const = 0;
protected:
String OptionsToString() const;
@@ -117,6 +124,7 @@ private:
bool assign_torsions_;
bool connect_;
bool connect_aa_;
+ bool connect_hetatm_;
ConopAction zero_occ_treatment_;
};
diff --git a/modules/conop/src/rule_based.hh b/modules/conop/src/rule_based.hh
index cea8d5fd3c087c2b1efe0c8429bc8b97f5def4a7..15815f9fd2cec732f9b2afc9bcba9d48a681c9ba 100644
--- a/modules/conop/src/rule_based.hh
+++ b/modules/conop/src/rule_based.hh
@@ -45,8 +45,8 @@ public:
RuleBasedProcessor(CompoundLibPtr compound_lib, bool fe, bool sh,
ConopAction ur, ConopAction ua, bool bf, bool at, bool cn,
- bool aa, ConopAction zo):
- Processor(bf, at, cn, aa, zo), lib_(compound_lib), fix_element_(fe),
+ bool aa, bool ch, ConopAction zo):
+ Processor(bf, at, cn, aa, ch, zo), lib_(compound_lib), fix_element_(fe),
strict_hydrogens_(sh), unk_res_treatment_(ur),
unk_atom_treatment_(ua)
{
diff --git a/modules/conop/tests/CMakeLists.txt b/modules/conop/tests/CMakeLists.txt
index 44fd58acfc7036926e3e5b31ebe51db7129291c8..d8c617147a03bb777a72b0aaf2969c5198d3b02c 100644
--- a/modules/conop/tests/CMakeLists.txt
+++ b/modules/conop/tests/CMakeLists.txt
@@ -9,7 +9,8 @@ set(OST_CONOP_UNIT_TESTS
if (COMPOUND_LIB)
list(APPEND OST_CONOP_UNIT_TESTS test_compound.py
- test_cleanup.py)
+ test_cleanup.py
+ test_complib.py)
endif()
ost_unittest(MODULE conop
diff --git a/modules/conop/tests/test_complib.py b/modules/conop/tests/test_complib.py
new file mode 100644
index 0000000000000000000000000000000000000000..dca8dc3e920b6c9c830419553016e31ead5db032
--- /dev/null
+++ b/modules/conop/tests/test_complib.py
@@ -0,0 +1,37 @@
+import unittest, os, sys
+import ost
+from ost import conop
+import subprocess
+import tempfile
+
+
+class TestCompLib(unittest.TestCase):
+
+ def test_three_vs_five_letter_code(self):
+
+ prefix_path = ost.GetPrefixPath()
+ chemdict_tool_path = os.path.join(prefix_path, "bin", "chemdict_tool")
+ if not os.path.exists(chemdict_tool_path):
+ raise RuntimeError("Expect chemdict_tool:", chemdict_tool_path)
+ tmp_dir = tempfile.TemporaryDirectory()
+ compounds_path = os.path.join("testfiles", "test_compounds.cif")
+ complib_path = os.path.join(tmp_dir.name, "test_complib.dat")
+ cmd = [chemdict_tool_path, "create", compounds_path, complib_path]
+ subprocess.run(cmd)
+
+ complib = conop.CompoundLib.Load(complib_path)
+
+ comp_001 = complib.FindCompound("001")
+ comp_hello = complib.FindCompound("hello")
+ comp_yolo = complib.FindCompound("yolo")
+
+ self.assertFalse(comp_001 is None)
+ self.assertFalse(comp_hello is None)
+ self.assertTrue(comp_yolo is None)
+
+if __name__ == "__main__":
+ from ost import testutils
+ if testutils.SetDefaultCompoundLib():
+ testutils.RunTests()
+ else:
+ print('No compound lib available. Ignoring test_complib tests.')
\ No newline at end of file
diff --git a/modules/conop/tests/test_heuristic_conop.cc b/modules/conop/tests/test_heuristic_conop.cc
index d6ba9f058b1add565219187ee55c402623fc0402..acb0ed9a0cc4050d79c6706753eaa5fed7e82127 100644
--- a/modules/conop/tests/test_heuristic_conop.cc
+++ b/modules/conop/tests/test_heuristic_conop.cc
@@ -179,5 +179,49 @@ BOOST_AUTO_TEST_CASE(quack_types_unknown_residues) {
}
+
+BOOST_AUTO_TEST_CASE(hetatom_connect_heuristic) {
+
+ // STEP 1: Specify two atoms as hetatoms - they should be connected
+ // by the processor
+ mol::EntityHandle e = Builder()
+ .Chain("A")
+ .Residue("GLY")
+ .Atom("N", geom::Vec3(-8.22, 35.20, 22.39))
+ .Atom("CA", geom::Vec3(-8.28, 36.36, 21.49))
+ .Atom("C", geom::Vec3(-8.59, 35.93, 20.06))
+ .Atom("O", geom::Vec3(-7.88, 36.30, 19.12))
+ .Atom("CB", geom::Vec3(-6.96, 37.11, 21.53))
+ ;
+
+ ost::mol::AtomHandleList atoms = e.GetAtomList();
+ atoms[0].SetHetAtom(true); // N
+ atoms[1].SetHetAtom(true); // CA
+ HeuristicProcessor proc;
+ proc.Process(e);
+ BOOST_CHECK(mol::BondExists(e.FindAtom("A", 1, "N"), e.FindAtom("A", 1, "CA")));
+ BOOST_CHECK(mol::BondExists(e.FindAtom("A", 1, "CA"), e.FindAtom("A", 1, "C")));
+
+ // STEP 2: Same thing again but we tell the processor NOT to connect
+ // hetatoms
+ e = Builder()
+ .Chain("A")
+ .Residue("GLY")
+ .Atom("N", geom::Vec3(-8.22, 35.20, 22.39))
+ .Atom("CA", geom::Vec3(-8.28, 36.36, 21.49))
+ .Atom("C", geom::Vec3(-8.59, 35.93, 20.06))
+ .Atom("O", geom::Vec3(-7.88, 36.30, 19.12))
+ .Atom("CB", geom::Vec3(-6.96, 37.11, 21.53))
+ ;
+
+ atoms = e.GetAtomList();
+ atoms[0].SetHetAtom(true); // N
+ atoms[1].SetHetAtom(true); // CA
+ proc.SetConnectHetatm(false);
+ proc.Process(e);
+ BOOST_CHECK(!mol::BondExists(e.FindAtom("A", 1, "N"), e.FindAtom("A", 1, "CA")));
+ BOOST_CHECK(mol::BondExists(e.FindAtom("A", 1, "CA"), e.FindAtom("A", 1, "C")));
+}
+
BOOST_AUTO_TEST_SUITE_END();
diff --git a/modules/conop/tests/test_rule_based_conop.cc b/modules/conop/tests/test_rule_based_conop.cc
index 4e52222423b61268614b9d11fb28007daa4b5848..afe74922246ae71b049627e1c197169ff28f7b69 100644
--- a/modules/conop/tests/test_rule_based_conop.cc
+++ b/modules/conop/tests/test_rule_based_conop.cc
@@ -26,6 +26,7 @@
#include <ost/log.hh>
#include <ost/conop/rule_based.hh>
#include <ost/conop/conop.hh>
+#include <ost/mol/builder.hh>
#include "helper.hh"
using boost::unit_test_framework::test_suite;
@@ -55,13 +56,13 @@ BOOST_AUTO_TEST_CASE(rule_based_init_check)
BOOST_CHECK_THROW(RuleBasedProcessor rbc1(lib), ost::Error);
BOOST_CHECK_THROW(RuleBasedProcessor rbc2(lib, true, false, CONOP_WARN,
CONOP_WARN, false, true, true, true,
- CONOP_WARN), ost::Error);
+ true, CONOP_WARN), ost::Error);
lib = load_lib();
if (!lib) { return; }
BOOST_CHECK_NO_THROW(RuleBasedProcessor rbc3(lib));
BOOST_CHECK_NO_THROW(RuleBasedProcessor rbc4(lib, true, false, CONOP_WARN,
CONOP_WARN, false, true, true,
- true, CONOP_WARN));
+ true, true, CONOP_WARN));
}
BOOST_AUTO_TEST_CASE(rule_based_set_get_flags)
@@ -211,4 +212,50 @@ BOOST_AUTO_TEST_CASE(rule_based_unk_res)
BOOST_CHECK(!ent2.FindResidue("A", 1));
}
+BOOST_AUTO_TEST_CASE(hetatom_connect_rule_based) {
+
+ CompoundLibPtr lib = load_lib();
+ if (!lib) { return; }
+
+ // STEP 1: Specify two atoms as hetatoms - they should be connected
+ // by the processor
+ mol::EntityHandle e = Builder()
+ .Chain("A")
+ .Residue("GLY")
+ .Atom("N", geom::Vec3(-8.22, 35.20, 22.39))
+ .Atom("CA", geom::Vec3(-8.28, 36.36, 21.49))
+ .Atom("C", geom::Vec3(-8.59, 35.93, 20.06))
+ .Atom("O", geom::Vec3(-7.88, 36.30, 19.12))
+ .Atom("CB", geom::Vec3(-6.96, 37.11, 21.53))
+ ;
+
+ ost::mol::AtomHandleList atoms = e.GetAtomList();
+ atoms[0].SetHetAtom(true); // N
+ atoms[1].SetHetAtom(true); // CA
+ RuleBasedProcessor proc(lib);
+ proc.Process(e);
+ BOOST_CHECK(mol::BondExists(e.FindAtom("A", 1, "N"), e.FindAtom("A", 1, "CA")));
+ BOOST_CHECK(mol::BondExists(e.FindAtom("A", 1, "CA"), e.FindAtom("A", 1, "C")));
+
+ // STEP 2: Same thing again but we tell the processor NOT to connect
+ // hetatoms
+ e = Builder()
+ .Chain("A")
+ .Residue("GLY")
+ .Atom("N", geom::Vec3(-8.22, 35.20, 22.39))
+ .Atom("CA", geom::Vec3(-8.28, 36.36, 21.49))
+ .Atom("C", geom::Vec3(-8.59, 35.93, 20.06))
+ .Atom("O", geom::Vec3(-7.88, 36.30, 19.12))
+ .Atom("CB", geom::Vec3(-6.96, 37.11, 21.53))
+ ;
+
+ atoms = e.GetAtomList();
+ atoms[0].SetHetAtom(true); // N
+ atoms[1].SetHetAtom(true); // CA
+ proc.SetConnectHetatm(false);
+ proc.Process(e);
+ BOOST_CHECK(!mol::BondExists(e.FindAtom("A", 1, "N"), e.FindAtom("A", 1, "CA")));
+ BOOST_CHECK(mol::BondExists(e.FindAtom("A", 1, "CA"), e.FindAtom("A", 1, "C")));
+}
+
BOOST_AUTO_TEST_SUITE_END();
diff --git a/modules/conop/tests/testfiles/test_compounds.cif b/modules/conop/tests/testfiles/test_compounds.cif
new file mode 100644
index 0000000000000000000000000000000000000000..045010ac8a232fc7cc7589f2cd585533076923af
--- /dev/null
+++ b/modules/conop/tests/testfiles/test_compounds.cif
@@ -0,0 +1,604 @@
+data_000
+#
+_chem_comp.id 000
+_chem_comp.name "methyl hydrogen carbonate"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C2 H4 O3"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2010-04-27
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 76.051
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code 000
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 3LIN
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+000 C C C 0 1 N N N 32.880 -0.090 51.314 -0.456 0.028 -0.001 C 000 1
+000 O O O 0 1 N N N 32.160 0.180 50.105 -0.376 1.240 0.001 O 000 2
+000 OA OA O 0 1 N N N 34.147 -0.940 51.249 0.662 -0.720 0.001 OA 000 3
+000 CB CB C 0 1 N N N 33.872 -2.227 50.459 1.929 -0.010 -0.001 CB 000 4
+000 OXT OXT O 0 1 N Y N 32.419 0.429 52.564 -1.663 -0.566 -0.000 OXT 000 5
+000 HB HB H 0 1 N N N 34.788 -2.834 50.416 1.996 0.613 -0.892 HB 000 6
+000 HBA HBA H 0 1 N N N 33.076 -2.800 50.957 1.995 0.618 0.888 HBA 000 7
+000 HBB HBB H 0 1 N N N 33.555 -1.969 49.438 2.748 -0.730 0.002 HBB 000 8
+000 HXT HXT H 0 1 N Y N 31.625 0.931 52.425 -2.438 0.013 0.002 HXT 000 9
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+000 C OXT SING N N 1
+000 O C DOUB N N 2
+000 OA C SING N N 3
+000 CB OA SING N N 4
+000 CB HB SING N N 5
+000 CB HBA SING N N 6
+000 CB HBB SING N N 7
+000 OXT HXT SING N N 8
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+000 SMILES ACDLabs 12.01 "O=C(O)OC"
+000 SMILES_CANONICAL CACTVS 3.370 "COC(O)=O"
+000 SMILES CACTVS 3.370 "COC(O)=O"
+000 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+000 SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+000 InChI InChI 1.03 "InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)"
+000 InChIKey InChI 1.03 CXHHBNMLPJOKQD-UHFFFAOYSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+000 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl hydrogen carbonate"
+000 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl hydrogen carbonate"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+000 "Create component" 2010-04-27 RCSB
+000 "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_001
+#
+
+_chem_comp.id 001
+_chem_comp.name
+;1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID
+4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER
+;
+
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C35 H42 F2 N2 O6"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms FKB-001
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2001-11-06
+_chem_comp.pdbx_modified_date 2020-06-17
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 624.715
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code 001
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 1J4R
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+# #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+001 C01 C01 C 0 1 Y N N 26.108 12.501 25.848 0.484 -0.006 -3.053 C01 001 1
+001 C02 C02 C 0 1 Y N N 25.498 13.476 26.660 0.579 1.363 -3.213 C02 001 2
+001 C03 C03 C 0 1 Y N N 26.077 13.812 27.910 1.689 1.916 -3.833 C03 001 3
+001 C04 C04 C 0 1 Y N N 27.271 13.166 28.347 2.705 1.090 -4.300 C04 001 4
+001 C05 C05 C 0 1 Y N N 27.879 12.190 27.538 2.609 -0.286 -4.132 C05 001 5
+001 C06 C06 C 0 1 Y N N 27.300 11.861 26.289 1.495 -0.831 -3.510 C06 001 6
+001 O03 O03 O 0 1 N N N 25.493 14.769 28.709 1.781 3.264 -3.990 O03 001 7
+001 C07 C07 C 0 1 N N N 24.318 15.454 28.253 0.597 3.827 -3.422 C07 001 8
+001 O04 O04 O 0 1 N N N 27.862 13.516 29.556 3.796 1.629 -4.910 O04 001 9
+001 C08 C08 C 0 1 N N N 27.081 13.366 30.766 3.501 1.688 -6.307 C08 001 10
+001 O05 O05 O 0 1 N N N 29.004 11.523 28.001 3.603 -1.098 -4.582 O05 001 11
+001 C09 C09 C 0 1 N N N 29.839 10.812 27.079 3.214 -2.438 -4.272 C09 001 12
+001 C10 C10 C 0 1 N N N 25.502 12.055 24.548 -0.724 -0.603 -2.378 C10 001 13
+001 F10 F10 F 0 1 N N N 24.509 12.877 24.144 -1.837 0.211 -2.610 F10 001 14
+001 F11 F11 F 0 1 N N N 24.945 10.855 24.781 -0.964 -1.880 -2.894 F11 001 15
+001 C11 C11 C 0 1 N N N 26.460 11.880 23.441 -0.473 -0.700 -0.895 C11 001 16
+001 O11 O11 O 0 1 N N N 26.822 10.747 23.163 -0.825 0.199 -0.160 O11 001 17
+001 N12 N12 N 0 1 N N N 26.958 12.941 22.761 0.142 -1.785 -0.385 N12 001 18
+001 C12 C12 C 0 1 N N N 26.680 14.371 23.122 0.658 -2.838 -1.270 C12 001 19
+001 C13 C13 C 0 1 N N N 26.326 15.255 21.885 2.135 -3.077 -0.941 C13 001 20
+001 C14 C14 C 0 1 N N N 27.344 15.061 20.741 2.279 -3.385 0.551 C14 001 21
+001 C15 C15 C 0 1 N N N 27.564 13.571 20.408 1.790 -2.187 1.369 C15 001 22
+001 C16 C16 C 0 1 N N S 27.938 12.754 21.659 0.314 -1.935 1.067 C16 001 23
+001 C17 C17 C 0 1 N N N 29.320 13.158 22.147 -0.138 -0.679 1.766 C17 001 24
+001 O17 O17 O 0 1 N N N 30.235 13.267 21.354 0.483 0.348 1.624 O17 001 25
+001 O18 O18 O 0 1 N N N 29.567 13.406 23.456 -1.230 -0.700 2.546 O18 001 26
+001 C18 C18 C 0 1 N N S 30.921 13.770 23.757 -1.665 0.510 3.220 C18 001 27
+001 C19 C19 C 0 1 N N N 31.603 12.604 24.468 -0.998 0.597 4.595 C19 001 28
+001 C20 C20 C 0 1 N N N 33.010 13.010 24.940 0.522 0.627 4.423 C20 001 29
+001 C21 C21 C 0 1 N N N 33.954 11.846 24.721 1.189 0.713 5.797 C21 001 30
+001 C22 C22 C 0 1 Y N N 34.617 11.998 23.378 2.687 0.743 5.628 C22 001 31
+001 C23 C23 C 0 1 Y N N 35.552 13.034 23.155 3.413 -0.433 5.615 C23 001 32
+001 N23 N23 N 0 1 Y N N 36.204 13.109 21.980 4.722 -0.415 5.462 N23 001 33
+001 C24 C24 C 0 1 Y N N 35.987 12.205 20.983 5.389 0.714 5.327 C24 001 34
+001 C25 C25 C 0 1 Y N N 35.064 11.161 21.140 4.731 1.929 5.335 C25 001 35
+001 C26 C26 C 0 1 Y N N 34.371 11.062 22.354 3.354 1.950 5.489 C26 001 36
+001 C27 C27 C 0 1 N N N 30.983 15.038 24.632 -3.185 0.480 3.392 C27 001 37
+001 C28 C28 C 0 1 N N N 29.607 15.614 24.881 -3.852 0.394 2.018 C28 001 38
+001 C29 C29 C 0 1 N N N 29.219 15.326 26.330 -5.372 0.364 2.189 C29 001 39
+001 C30 C30 C 0 1 Y N N 28.253 16.389 26.784 -6.028 0.278 0.836 C30 001 40
+001 C31 C31 C 0 1 Y N N 27.048 16.577 26.093 -6.299 -0.956 0.276 C31 001 41
+001 C32 C32 C 0 1 Y N N 26.148 17.559 26.509 -6.902 -1.034 -0.966 C32 001 42
+001 C33 C33 C 0 1 Y N N 26.454 18.360 27.617 -7.234 0.122 -1.647 C33 001 43
+001 C34 C34 C 0 1 Y N N 27.662 18.169 28.307 -6.964 1.357 -1.087 C34 001 44
+001 C35 C35 C 0 1 Y N N 28.561 17.186 27.889 -6.365 1.435 0.157 C35 001 45
+001 H021 1H02 H 0 0 N N N 24.573 13.972 26.319 -0.213 2.004 -2.854 H021 001 46
+001 H061 1H06 H 0 0 N N N 27.782 11.099 25.653 1.418 -1.901 -3.383 H061 001 47
+001 H071 1H07 H 0 0 N N N 23.845 16.229 28.900 0.626 4.912 -3.524 H071 001 48
+001 H072 2H07 H 0 0 N N N 24.535 15.907 27.257 -0.277 3.436 -3.942 H072 001 49
+001 H073 3H07 H 0 0 N N N 23.545 14.695 27.986 0.540 3.564 -2.366 H073 001 50
+001 H081 1H08 H 0 0 N N N 27.554 13.646 31.735 4.351 2.115 -6.840 H081 001 51
+001 H082 2H08 H 0 0 N N N 26.122 13.924 30.653 3.306 0.682 -6.680 H082 001 52
+001 H083 3H08 H 0 0 N N N 26.708 12.317 30.832 2.621 2.312 -6.466 H083 001 53
+001 H091 1H09 H 0 0 N N N 30.743 10.276 27.451 3.984 -3.128 -4.616 H091 001 54
+001 H092 2H09 H 0 0 N N N 29.206 10.088 26.513 3.089 -2.540 -3.195 H092 001 55
+001 H093 3H09 H 0 0 N N N 30.150 11.513 26.270 2.272 -2.667 -4.770 H093 001 56
+001 H121 1H12 H 0 0 N N N 25.883 14.437 23.899 0.095 -3.757 -1.111 H121 001 57
+001 H122 2H12 H 0 0 N N N 27.530 14.809 23.694 0.561 -2.522 -2.308 H122 001 58
+001 H131 1H13 H 0 0 N N N 25.282 15.071 21.537 2.505 -3.921 -1.524 H131 001 59
+001 H132 2H13 H 0 0 N N N 26.228 16.329 22.166 2.712 -2.185 -1.186 H132 001 60
+001 H141 1H14 H 0 0 N N N 27.048 15.638 19.834 1.682 -4.262 0.800 H141 001 61
+001 H142 2H14 H 0 0 N N N 28.309 15.571 20.967 3.325 -3.580 0.783 H142 001 62
+001 H151 1H15 H 0 0 N N N 26.678 13.136 19.889 1.914 -2.398 2.432 H151 001 63
+001 H152 2H15 H 0 0 N N N 28.320 13.443 19.598 2.369 -1.304 1.103 H152 001 64
+001 H161 1H16 H 0 0 N N N 27.929 11.677 21.367 -0.280 -2.780 1.414 H161 001 65
+001 H181 1H18 H 0 0 N N N 31.451 13.996 22.802 -1.383 1.379 2.625 H181 001 66
+001 H191 1H19 H 0 0 N N N 30.982 12.209 25.305 -1.324 1.505 5.100 H191 001 67
+001 H192 2H19 H 0 0 N N N 31.626 11.687 23.832 -1.279 -0.272 5.190 H192 001 68
+001 H201 1H20 H 0 0 N N N 33.368 13.946 24.452 0.849 -0.282 3.917 H201 001 69
+001 H202 2H20 H 0 0 N N N 33.017 13.371 25.994 0.804 1.495 3.827 H202 001 70
+001 H211 1H21 H 0 0 N N N 34.692 11.736 25.549 0.863 1.622 6.303 H211 001 71
+001 H212 2H21 H 0 0 N N N 33.445 10.860 24.834 0.908 -0.155 6.393 H212 001 72
+001 H231 1H23 H 0 0 N N N 35.777 13.801 23.914 2.901 -1.378 5.723 H231 001 73
+001 H241 1H24 H 0 0 N N N 36.559 12.318 20.047 6.463 0.689 5.207 H241 001 74
+001 H251 1H25 H 0 0 N N N 34.887 10.435 20.328 5.283 2.851 5.224 H251 001 75
+001 H261 1H26 H 0 0 N N N 33.636 10.252 22.502 2.813 2.885 5.499 H261 001 76
+001 H271 1H27 H 0 0 N N N 31.522 14.845 25.588 -3.466 -0.388 3.988 H271 001 77
+001 H272 2H27 H 0 0 N N N 31.669 15.800 24.195 -3.511 1.389 3.898 H272 001 78
+001 H281 1H28 H 0 0 N N N 29.543 16.698 24.627 -3.570 1.262 1.422 H281 001 79
+001 H282 2H28 H 0 0 N N N 28.848 15.243 24.152 -3.525 -0.515 1.512 H282 001 80
+001 H291 1H29 H 0 0 N N N 28.818 14.294 26.469 -5.653 -0.505 2.785 H291 001 81
+001 H292 2H29 H 0 0 N N N 30.104 15.237 27.001 -5.698 1.272 2.695 H292 001 82
+001 H311 1H31 H 0 0 N N N 26.807 15.949 25.218 -6.040 -1.859 0.808 H311 001 83
+001 H321 1H32 H 0 0 N N N 25.199 17.701 25.964 -7.113 -1.998 -1.404 H321 001 84
+001 H331 1H33 H 0 0 N N N 25.745 19.139 27.945 -7.704 0.061 -2.618 H331 001 85
+001 H341 1H34 H 0 0 N N N 27.906 18.794 29.182 -7.223 2.260 -1.619 H341 001 86
+001 H351 1H35 H 0 0 N N N 29.511 17.039 28.429 -6.154 2.399 0.595 H351 001 87
+# #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+001 C01 C02 DOUB Y N 1
+001 C01 C06 SING Y N 2
+001 C01 C10 SING N N 3
+001 C02 C03 SING Y N 4
+001 C02 H021 SING N N 5
+001 C03 C04 DOUB Y N 6
+001 C03 O03 SING N N 7
+001 C04 C05 SING Y N 8
+001 C04 O04 SING N N 9
+001 C05 C06 DOUB Y N 10
+001 C05 O05 SING N N 11
+001 C06 H061 SING N N 12
+001 O03 C07 SING N N 13
+001 C07 H071 SING N N 14
+001 C07 H072 SING N N 15
+001 C07 H073 SING N N 16
+001 O04 C08 SING N N 17
+001 C08 H081 SING N N 18
+001 C08 H082 SING N N 19
+001 C08 H083 SING N N 20
+001 O05 C09 SING N N 21
+001 C09 H091 SING N N 22
+001 C09 H092 SING N N 23
+001 C09 H093 SING N N 24
+001 C10 F10 SING N N 25
+001 C10 F11 SING N N 26
+001 C10 C11 SING N N 27
+001 C11 O11 DOUB N N 28
+001 C11 N12 SING N N 29
+001 N12 C12 SING N N 30
+001 N12 C16 SING N N 31
+001 C12 C13 SING N N 32
+001 C12 H121 SING N N 33
+001 C12 H122 SING N N 34
+001 C13 C14 SING N N 35
+001 C13 H131 SING N N 36
+001 C13 H132 SING N N 37
+001 C14 C15 SING N N 38
+001 C14 H141 SING N N 39
+001 C14 H142 SING N N 40
+001 C15 C16 SING N N 41
+001 C15 H151 SING N N 42
+001 C15 H152 SING N N 43
+001 C16 C17 SING N N 44
+001 C16 H161 SING N N 45
+001 C17 O17 DOUB N N 46
+001 C17 O18 SING N N 47
+001 O18 C18 SING N N 48
+001 C18 C19 SING N N 49
+001 C18 C27 SING N N 50
+001 C18 H181 SING N N 51
+001 C19 C20 SING N N 52
+001 C19 H191 SING N N 53
+001 C19 H192 SING N N 54
+001 C20 C21 SING N N 55
+001 C20 H201 SING N N 56
+001 C20 H202 SING N N 57
+001 C21 C22 SING N N 58
+001 C21 H211 SING N N 59
+001 C21 H212 SING N N 60
+001 C22 C23 DOUB Y N 61
+001 C22 C26 SING Y N 62
+001 C23 N23 SING Y N 63
+001 C23 H231 SING N N 64
+001 N23 C24 DOUB Y N 65
+001 C24 C25 SING Y N 66
+001 C24 H241 SING N N 67
+001 C25 C26 DOUB Y N 68
+001 C25 H251 SING N N 69
+001 C26 H261 SING N N 70
+001 C27 C28 SING N N 71
+001 C27 H271 SING N N 72
+001 C27 H272 SING N N 73
+001 C28 C29 SING N N 74
+001 C28 H281 SING N N 75
+001 C28 H282 SING N N 76
+001 C29 C30 SING N N 77
+001 C29 H291 SING N N 78
+001 C29 H292 SING N N 79
+001 C30 C31 DOUB Y N 80
+001 C30 C35 SING Y N 81
+001 C31 C32 SING Y N 82
+001 C31 H311 SING N N 83
+001 C32 C33 DOUB Y N 84
+001 C32 H321 SING N N 85
+001 C33 C34 SING Y N 86
+001 C33 H331 SING N N 87
+001 C34 C35 DOUB Y N 88
+001 C34 H341 SING N N 89
+001 C35 H351 SING N N 90
+# #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+001 SMILES ACDLabs 10.04 "O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4"
+001 SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4"
+001 SMILES CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4"
+001 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F"
+001 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F"
+001 InChI InChI 1.03 "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1"
+001 InChIKey InChI 1.03 NBYCDVVSYOMFMS-VMPREFPWSA-N
+# #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+001 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate"
+001 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate"
+# #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+001 "Create component" 2001-11-06 RCSB
+001 "Modify descriptor" 2011-06-04 RCSB
+001 "Modify synonyms" 2020-06-05 PDBE
+#
+_pdbx_chem_comp_synonyms.ordinal 1
+_pdbx_chem_comp_synonyms.comp_id 001
+_pdbx_chem_comp_synonyms.name FKB-001
+_pdbx_chem_comp_synonyms.provenance ?
+_pdbx_chem_comp_synonyms.type ?
+##
+
+data_hello
+#
+_chem_comp.id hello
+_chem_comp.name "N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C23 H35 N3 O6"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 2006-02-02
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag ?
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 449.541
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code ABC
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 2FV9
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+hello C1 C1 C 0 1 N N S 46.822 28.736 39.606 -1.036 0.293 0.447 C1 hello 1
+hello C2 C2 C 0 1 N N S 47.362 28.034 38.343 -1.041 1.804 0.685 C2 hello 2
+hello C3 C3 C 0 1 N N N 47.592 29.054 37.227 -2.288 2.191 1.482 C3 hello 3
+hello C4 C4 C 0 1 N N N 48.413 28.490 36.077 -2.201 1.595 2.888 C4 hello 4
+hello C5 C5 C 0 1 N N N 47.164 31.038 40.170 1.298 -0.400 0.528 C5 hello 5
+hello C6 C6 C 0 1 N N N 46.616 27.699 40.714 -2.203 -0.081 -0.431 C6 hello 6
+hello C7 C7 C 0 1 N N S 45.033 26.134 41.646 -4.574 -0.548 -0.745 C7 hello 7
+hello C8 C8 C 0 1 N N N 44.110 26.453 42.830 -5.705 -1.025 0.168 C8 hello 8
+hello C9 C9 C 0 1 N N N 49.255 34.145 39.314 3.102 1.743 -0.050 C9 hello 9
+hello C10 C10 C 0 1 N N N 48.267 33.014 39.174 3.051 0.539 -0.954 C10 hello 10
+hello C11 C11 C 0 1 N N N 44.371 25.081 40.768 -5.072 0.577 -1.616 C11 hello 11
+hello C12 C12 C 0 1 N N N 46.362 26.955 37.909 -1.048 2.533 -0.660 C12 hello 12
+hello N3 N3 N 0 1 N N N 47.721 29.826 39.993 0.214 -0.094 -0.212 N3 hello 13
+hello O6 O6 O 0 1 N N N 47.572 27.258 41.353 -2.016 -0.388 -1.589 O6 hello 14
+hello O1 O1 O 0 1 N N N 44.776 23.902 40.843 -4.546 1.663 -1.559 O1 hello 15
+hello O2 O2 O 0 1 N N N 49.764 36.278 39.767 3.491 4.079 0.300 O2 hello 16
+hello C13 C13 C 0 1 N N N 44.829 27.070 44.037 -5.227 -2.228 0.984 C13 hello 17
+hello C20 C20 C 0 1 N N N 46.070 26.260 44.416 -6.295 -2.601 2.015 C20 hello 18
+hello C21 C21 C 0 1 N N N 43.884 27.145 45.240 -4.984 -3.415 0.050 C21 hello 19
+hello N1 N1 N 0 1 N N N 48.758 35.374 39.517 3.443 2.947 -0.549 N1 hello 20
+hello O3 O3 O 0 1 N N N 50.462 33.928 39.241 2.836 1.629 1.128 O3 hello 21
+hello C22 C22 C 0 1 N N R 48.164 32.160 40.439 2.615 -0.686 -0.148 C22 hello 22
+hello C23 C23 C 0 1 N N N 47.734 32.989 41.662 3.673 -1.004 0.911 C23 hello 23
+hello O4 O4 O 0 1 N N N 45.963 31.279 40.109 1.215 -0.446 1.737 O4 hello 24
+hello N2 N2 N 0 1 N N N 45.328 27.357 40.908 -3.454 -0.074 0.071 N2 hello 25
+hello O5 O5 O 0 1 N N N 43.450 25.442 40.002 -6.101 0.373 -2.453 O5 hello 26
+hello C14 C14 C 0 1 Y N N 47.872 32.180 42.937 4.945 -1.443 0.233 C14 hello 27
+hello C15 C15 C 0 1 Y N N 49.078 32.236 43.691 5.955 -0.528 0.000 C15 hello 28
+hello C16 C16 C 0 1 Y N N 49.197 31.509 44.911 7.122 -0.931 -0.622 C16 hello 29
+hello C17 C17 C 0 1 Y N N 48.108 30.717 45.376 7.280 -2.248 -1.010 C17 hello 30
+hello C18 C18 C 0 1 Y N N 46.912 30.633 44.610 6.270 -3.163 -0.776 C18 hello 31
+hello C19 C19 C 0 1 Y N N 46.792 31.365 43.390 5.105 -2.761 -0.151 C19 hello 32
+hello H1 H1 H 0 1 N N N 45.842 29.195 39.406 -1.120 -0.226 1.402 H1 hello 33
+hello H2 H2 H 0 1 N N N 48.329 27.559 38.563 -0.150 2.086 1.246 H2 hello 34
+hello H31 1H3 H 0 1 N N N 48.153 29.898 37.656 -3.175 1.805 0.978 H31 hello 35
+hello H32 2H3 H 0 1 N N N 46.613 29.366 36.835 -2.353 3.277 1.551 H32 hello 36
+hello H41 1H4 H 0 1 N N N 48.839 27.520 36.372 -3.041 1.949 3.486 H41 hello 37
+hello H42 2H4 H 0 1 N N N 49.226 29.188 35.830 -2.233 0.507 2.825 H42 hello 38
+hello H43 3H4 H 0 1 N N N 47.767 28.354 35.197 -1.267 1.905 3.356 H43 hello 39
+hello H7 H7 H 0 1 N N N 45.990 25.727 42.003 -4.241 -1.373 -1.374 H7 hello 40
+hello H81 1H8 H 0 1 N N N 43.681 25.498 43.167 -5.992 -0.219 0.843 H81 hello 41
+hello H82 2H8 H 0 1 N N N 43.351 27.170 42.485 -6.563 -1.315 -0.438 H82 hello 42
+hello H101 1H10 H 0 0 N N N 48.618 32.363 38.359 4.039 0.361 -1.379 H101 hello 43
+hello H102 2H10 H 0 0 N N N 47.276 33.442 38.963 2.337 0.718 -1.758 H102 hello 44
+hello H121 1H12 H 0 0 N N N 45.442 27.047 38.505 -0.961 3.606 -0.493 H121 hello 45
+hello H122 2H12 H 0 0 N N N 46.804 25.960 38.068 -0.208 2.189 -1.264 H122 hello 46
+hello H123 3H12 H 0 0 N N N 46.123 27.084 36.843 -1.981 2.321 -1.182 H123 hello 47
+hello HN3 HN3 H 0 1 N N N 48.702 29.676 40.120 0.261 -0.130 -1.180 HN3 hello 48
+hello HO2 HO2 H 0 1 N N N 50.212 36.486 38.956 3.753 4.830 -0.249 HO2 hello 49
+hello H13 H13 H 0 1 N N N 45.144 28.085 43.753 -4.300 -1.974 1.497 H13 hello 50
+hello H201 1H20 H 0 0 N N N 45.761 25.304 44.864 -5.994 -3.509 2.537 H201 hello 51
+hello H202 2H20 H 0 0 N N N 46.671 26.828 45.142 -6.406 -1.789 2.733 H202 hello 52
+hello H203 3H20 H 0 0 N N N 46.671 26.066 43.515 -7.245 -2.770 1.509 H203 hello 53
+hello H211 1H21 H 0 0 N N N 43.223 26.266 45.242 -4.224 -3.149 -0.685 H211 hello 54
+hello H212 2H21 H 0 0 N N N 43.277 28.060 45.173 -4.644 -4.272 0.631 H212 hello 55
+hello H213 3H21 H 0 0 N N N 44.473 27.163 46.169 -5.911 -3.669 -0.463 H213 hello 56
+hello HN1 HN1 H 0 1 N N N 47.785 35.603 39.490 3.656 3.039 -1.491 HN1 hello 57
+hello H22 H22 H 0 1 N N N 49.155 31.746 40.677 2.502 -1.540 -0.816 H22 hello 58
+hello H231 1H23 H 0 0 N N N 46.680 33.278 41.540 3.868 -0.113 1.508 H231 hello 59
+hello H232 2H23 H 0 0 N N N 48.373 33.882 41.733 3.311 -1.803 1.558 H232 hello 60
+hello HN2 HN2 H 0 1 N N N 44.589 27.930 40.553 -3.612 0.245 0.974 HN2 hello 61
+hello HO5 HO5 H 0 1 N N N 43.132 24.692 39.513 -6.421 1.094 -3.012 HO5 hello 62
+hello H15 H15 H 0 1 N N N 49.906 32.832 43.337 5.832 0.501 0.303 H15 hello 63
+hello H16 H16 H 0 1 N N N 50.112 31.558 45.483 7.911 -0.216 -0.804 H16 hello 64
+hello H17 H17 H 0 1 N N N 48.190 30.180 46.310 8.191 -2.563 -1.496 H17 hello 65
+hello H18 H18 H 0 1 N N N 46.095 30.015 44.951 6.393 -4.192 -1.080 H18 hello 66
+hello H19 H19 H 0 1 N N N 45.883 31.302 42.810 4.316 -3.476 0.032 H19 hello 67
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+hello C1 C2 SING N N 1
+hello C1 C6 SING N N 2
+hello C1 N3 SING N N 3
+hello C1 H1 SING N N 4
+hello C2 C3 SING N N 5
+hello C2 C12 SING N N 6
+hello C2 H2 SING N N 7
+hello C3 C4 SING N N 8
+hello C3 H31 SING N N 9
+hello C3 H32 SING N N 10
+hello C4 H41 SING N N 11
+hello C4 H42 SING N N 12
+hello C4 H43 SING N N 13
+hello C5 N3 SING N N 14
+hello C5 C22 SING N N 15
+hello C5 O4 DOUB N N 16
+hello C6 O6 DOUB N N 17
+hello C6 N2 SING N N 18
+hello C7 C8 SING N N 19
+hello C7 C11 SING N N 20
+hello C7 N2 SING N N 21
+hello C7 H7 SING N N 22
+hello C8 C13 SING N N 23
+hello C8 H81 SING N N 24
+hello C8 H82 SING N N 25
+hello C9 C10 SING N N 26
+hello C9 N1 SING N N 27
+hello C9 O3 DOUB N N 28
+hello C10 C22 SING N N 29
+hello C10 H101 SING N N 30
+hello C10 H102 SING N N 31
+hello C11 O1 DOUB N N 32
+hello C11 O5 SING N N 33
+hello C12 H121 SING N N 34
+hello C12 H122 SING N N 35
+hello C12 H123 SING N N 36
+hello N3 HN3 SING N N 37
+hello O2 N1 SING N N 38
+hello O2 HO2 SING N N 39
+hello C13 C20 SING N N 40
+hello C13 C21 SING N N 41
+hello C13 H13 SING N N 42
+hello C20 H201 SING N N 43
+hello C20 H202 SING N N 44
+hello C20 H203 SING N N 45
+hello C21 H211 SING N N 46
+hello C21 H212 SING N N 47
+hello C21 H213 SING N N 48
+hello N1 HN1 SING N N 49
+hello C22 C23 SING N N 50
+hello C22 H22 SING N N 51
+hello C23 C14 SING N N 52
+hello C23 H231 SING N N 53
+hello C23 H232 SING N N 54
+hello N2 HN2 SING N N 55
+hello O5 HO5 SING N N 56
+hello C14 C15 DOUB Y N 57
+hello C14 C19 SING Y N 58
+hello C15 C16 SING Y N 59
+hello C15 H15 SING N N 60
+hello C16 C17 DOUB Y N 61
+hello C16 H16 SING N N 62
+hello C17 C18 SING Y N 63
+hello C17 H17 SING N N 64
+hello C18 C19 DOUB Y N 65
+hello C18 H18 SING N N 66
+hello C19 H19 SING N N 67
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+hello SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C"
+hello SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O"
+hello SMILES CACTVS 3.341 "CC[CH](C)[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O"
+hello SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO"
+hello SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO"
+hello InChI InChI 1.03
+"InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17+,18-,20-/m0/s1"
+hello InChIKey InChI 1.03 MWZOULASPWUGJJ-NFBUACBFSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+hello "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine"
+hello "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S,3S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+hello "Create component" 2006-02-02 RCSB
+hello "Modify descriptor" 2011-06-04 RCSB
+#
diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst
index c10f942e809bcbdfa3aec0da85ccb1e6f401ac08..08276326718da6b622169ca1d02dcd28699e5edd 100644
--- a/modules/doc/actions.rst
+++ b/modules/doc/actions.rst
@@ -19,7 +19,8 @@ Comparing two structures
--------------------------------------------------------------------------------
You can compare two structures from the command line with the
-``ost compare-structures`` action.
+``ost compare-structures`` action. This can be considered a command line
+interface to :class:`ost.mol.alg.scoring.Scorer`
.. warning::
@@ -47,26 +48,36 @@ Details on the usage (output of ``ost compare-structures --help``):
Example: ost compare-structures -m model.pdb -r reference.cif
Loads the structures and performs basic cleanup:
-
- * Assign elements according to the PDB compound dictionary
+
+ * Assign elements according to the PDB Chemical Component Dictionary
* Map nonstandard residues to their parent residues as defined by the PDB
- compound dictionary, e.g. phospho-serine => serine
+ Chemical Component Dictionary, e.g. phospho-serine => serine
* Remove hydrogens
* Remove OXT atoms
* Remove unknown atoms, i.e. atoms that are not expected according to the PDB
- compound dictionary
-
+ 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 five keys:
+ options, this is a dictionary with 8 keys:
+ * "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: 10 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.
* "chain_mapping": A dictionary with reference chain names as keys and the
- mapped model chain names as values.
+ mapped model chain names as values. Missing chains are either not mapped
+ (but present in "chem_groups", "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.
- * "chem_groups": Groups of polypeptides/polynucleotides that are considered
- chemically equivalent. You can derive stoichiometry from this.
* "inconsistent_residues": List of strings that represent name mismatches of
aligned residues in form
<trg_cname>.<trg_rname><trg_rnum>-<mdl_cname>.<mdl_rname><mdl_rnum>.
@@ -76,7 +87,7 @@ 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 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,
@@ -84,14 +95,14 @@ Details on the usage (output of ``ost compare-structures --help``):
Each score is opt-in and can be enabled with optional arguments.
- Example to compute local 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
-
+
optional arguments:
-h, --help show this help message and exit
-m MODEL, --model MODEL
@@ -113,12 +124,14 @@ Details on the usage (output of ``ost compare-structures --help``):
Only has an effect if model is in mmcif format. By
default, the assymetric unit (AU) is used for scoring.
If there are biounits defined in the mmcif file, you
- can specify the index of the one which should be used.
+ can specify the (0-based) index of the one which
+ should be used.
-rb REFERENCE_BIOUNIT, --reference-biounit REFERENCE_BIOUNIT
Only has an effect if reference is in mmcif format. By
default, the assymetric unit (AU) is used for scoring.
If there are biounits defined in the mmcif file, you
- can specify the index of the one which should be used.
+ can specify the (0-based) index of the one which
+ should be used.
-rna, --residue-number-alignment
Make alignment based on residue number instead of
using a global BLOSUM62-based alignment (NUC44 for
@@ -231,16 +244,25 @@ Details on the usage (output of ``ost compare-structures --help``):
Comparing two structures with ligands
--------------------------------------------------------------------------------
-You can compare two structures with non-polymer/small molecule ligands from the
-command line with the ``ost compare-ligand-structures`` action.
+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
+``ost compare-ligand-structures`` action. This can be considered a command
+line interface to :class:`ost.mol.alg.ligand_scoring.LigandScorer`.
Details on the usage (output of ``ost compare-ligand-structures --help``):
.. code-block:: console
- usage: ost compare-ligand-structures [-h] -m MODEL [-ml [MODEL_LIGANDS ...]] -r REFERENCE [-rl [REFERENCE_LIGANDS ...]] [-o OUTPUT] [-mf {pdb,mmcif}]
- [-rf {cif,mmcif}] [-ft] [-rna] [-cr] [-sm] [--lddt-pli] [--rmsd] [--radius RADIUS] [--lddt-pli-radius LDDT_PLI_RADIUS]
- [--lddt-bs-radius LDDT_BS_RADIUS] [-v VERBOSITY]
+ usage: ost compare-ligand-structures [-h] -m MODEL [-ml [MODEL_LIGANDS ...]]
+ -r REFERENCE
+ [-rl [REFERENCE_LIGANDS ...]]
+ [-o OUTPUT] [-mf {pdb,mmcif,cif}]
+ [-rf {pdb,mmcif,cif}] [-ft] [-rna] [-ec]
+ [-sm] [--lddt-pli] [--rmsd]
+ [--radius RADIUS]
+ [--lddt-pli-radius LDDT_PLI_RADIUS]
+ [--lddt-bs-radius LDDT_BS_RADIUS]
+ [-v VERBOSITY]
Evaluate model with non-polymer/small molecule ligands against reference.
@@ -250,8 +272,9 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
-r reference.cif \
--lddt-pli --rmsd
- Only minimal cleanup steps are performed (remove hydrogens, and for structures
- only, remove unknown atoms and cleanup element column).
+ Structures of polymer entities (proteins and nucleotides) can be given in PDB
+ or mmCIF format. If the structure is given in mmCIF format, only the asymmetric
+ unit (AU) is used for 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,
@@ -262,6 +285,12 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
normally not what you want. You should always give ligands as SDF for
structures in PDB format.
+ Polymer/oligomeric ligands (saccharides, peptides, nucleotides) are not
+ supported.
+
+ Only minimal cleanup steps are performed (remove hydrogens, and for structures
+ of polymers only, remove unknown atoms and cleanup element column).
+
Ligands in mmCIF and PDB files must comply with the PDB component dictionary
definition, and have properly named residues and atoms, in order for
ligand connectivity to be loaded correctly. Ligands loaded from SDF files
@@ -284,35 +313,53 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
Each score is opt-in and, be enabled with optional arguments and is added
to the output. Keys correspond to the values in "model_ligands" above.
- Only mapped ligands are reported.
+ Only assigned mapped ligands are reported.
- options:
+ options:
-h, --help show this help message and exit
-m MODEL, --mdl MODEL, --model MODEL
Path to model file.
- -ml [MODEL_LIGANDS ...], --mdl-ligands [MODEL_LIGANDS ...], --model-ligands [MODEL_LIGANDS ...]
+ -ml [MODEL_LIGANDS ...], --mdl-ligands [MODEL_LIGANDS ...],
+ --model-ligands [MODEL_LIGANDS ...]
Path to model ligand files.
-r REFERENCE, --ref REFERENCE, --reference REFERENCE
Path to reference file.
- -rl [REFERENCE_LIGANDS ...], --ref-ligands [REFERENCE_LIGANDS ...], --reference-ligands [REFERENCE_LIGANDS ...]
+ -rl [REFERENCE_LIGANDS ...], --ref-ligands [REFERENCE_LIGANDS ...],
+ --reference-ligands [REFERENCE_LIGANDS ...]
Path to reference ligand files.
-o OUTPUT, --out OUTPUT, --output OUTPUT
- Output file name. The output will be saved as a JSON file. default: out.json
- -mf {pdb,mmcif}, --mdl-format {pdb,mmcif}, --model-format {pdb,mmcif}
- Format of model file. Inferred from path if not given.
- -rf {cif,mmcif}, --reference-format {cif,mmcif}, --ref-format {cif,mmcif}
- Format of reference file. Inferred from path if not given.
+ Output file name. The output will be saved as a JSON
+ file. default: out.json
+ -mf {pdb,mmcif,cif}, --mdl-format {pdb,mmcif,cif},
+ --model-format {pdb,mmcif,cif}
+ Format of model file. Inferred from path if not
+ given.
+ -rf {pdb,mmcif,cif}, --reference-format {pdb,mmcif,cif},
+ --ref-format {pdb,mmcif,cif}
+ Format of reference file. Inferred from path if not
+ given.
-ft, --fault-tolerant
Fault tolerant parsing.
-rna, --residue-number-alignment
- Make alignment based on residue number instead of using a global BLOSUM62-based alignment (NUC44 for nucleotides).
- -cr, --check-resnames
- Enforce residue name matches between mapped model and targetresidues.
+ Make alignment based on residue number instead of
+ using a global BLOSUM62-based alignment (NUC44 for
+ nucleotides).
+ -ec, --enforce-consistency
+ Enforce consistency of residue names between the
+ reference binding site and the model. By default
+ residue name discrepancies are reported but the
+ program proceeds. If this is set to True, the program
+ will fail with an error message if the residues names
+ differ. Note: more binding site mappings may be
+ explored during scoring, but only inconsistencies in
+ the selected mapping are reported.
-sm, --substructure-match
Allow incomplete target ligands.
--lddt-pli Compute lDDT-PLI score and store as key "lddt-pli".
- --rmsd Compute RMSD score and store as key "lddt-pli".
- --radius RADIUS Inclusion radius for the binding site. Any residue with atoms within this distance of the ligand will be included in the binding site.
+ --rmsd Compute RMSD score and store as key "rmsd".
+ --radius RADIUS Inclusion radius for the binding site. Any residue
+ with atoms within this distance of the ligand will be
+ included in the binding site.
--lddt-pli-radius LDDT_PLI_RADIUS
lDDT inclusion radius for lDDT-PLI.
--lddt-bs-radius LDDT_BS_RADIUS
@@ -320,6 +367,7 @@ Details on the usage (output of ``ost compare-ligand-structures --help``):
-v VERBOSITY, --verbosity VERBOSITY
Set verbosity level. Defaults to 3 (INFO).
+
Additional information about the scores and output values is available in
:meth:`rmsd_details <ost.mol.alg.ligand_scoring.LigandScorer.rmsd_details>` and
:meth:`lddt_pli_details <ost.mol.alg.ligand_scoring.LigandScorer.lddt_pli_details>`.
\ No newline at end of file
diff --git a/modules/io/doc/profile.rst b/modules/io/doc/profile.rst
index ec6d4371c1bcfac46790710a4bf6f6a61a1df252..9ab8a395cc0e6b99d583fd2eff1dabfcab25d1d9 100644
--- a/modules/io/doc/profile.rst
+++ b/modules/io/doc/profile.rst
@@ -94,7 +94,7 @@ The IOProfile Class
.. class:: IOProfile(dialect='PDB', quack_mode=False, fault_tolerant=False,\
join_spread_atom_records=False, no_hetatms=False,\
- calpha_only=False, processor=None)
+ calpha_only=False, read_conect=False, processor=None)
Aggregates flags that control the import of molecular structures.
@@ -147,6 +147,20 @@ The IOProfile Class
most useful in combination with protein-only PDB files to speed up
subsequent processing and importing.
+ .. attribute:: read_conect
+
+ :type: bool
+
+ Only relevant when reading files in PDB format. When set to true, reads CONECT
+ statements and applies them in the PDB reader. This can result in
+ hydrogen bonds, salt bridges etc. to be connected. Check the PDB format
+ definition for more info. This may cause issues in subsequent processing,
+ such as bonds being overriden, or extra, inconsistent bonds, as the
+ processor suddenly has two separate sources of connectivity.
+ For the use case where the input PDB file contains valid CONECT
+ statements for all hetatms, you may want to disable processing of bonds
+ between them in :attr:`ost.conop.Processor.connect_hetatm`
+
.. attribute:: processor
:type: :class:`ost.conop.HeuristicProcessor`/:class:`ost.conop.RuleBasedProcessor`
diff --git a/modules/io/doc/structure_formats.rst b/modules/io/doc/structure_formats.rst
index a8013384224ac6a359db2a5d95a4b2fa32aa7c45..42aca88269d1c5ed6c5d6f2ba940aa43c3c597bb 100644
--- a/modules/io/doc/structure_formats.rst
+++ b/modules/io/doc/structure_formats.rst
@@ -54,5 +54,5 @@ SDF - Structured Data File
Chemical-data file format.
*Recognized File Extensions*
- .sdf
+ .sdf, .sdf.gz
diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py
index c47d044def4ace83b537c957e4111a4c9ae9681a..965a39ce4b95c15fcf4c4703a910b1b7145233f8 100644
--- a/modules/io/pymod/__init__.py
+++ b/modules/io/pymod/__init__.py
@@ -83,7 +83,8 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None,
fault_tolerant=None, load_multi=False, quack_mode=None,
join_spread_atom_records=None, calpha_only=None,
profile='DEFAULT', remote=False, remote_repo='pdb',
- dialect=None, seqres=False, bond_feasibility_check=None):
+ dialect=None, seqres=False, bond_feasibility_check=None,
+ read_conect=False):
"""
Load PDB file from disk and return one or more entities. Several options
allow to customize the exact behaviour of the PDB import. For more information
@@ -169,6 +170,16 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None,
If set, overrides the value of
:attr:`ost.conop.Processor.check_bond_feasibility`
:type bond_feasibility_check: :class:`bool`
+ :param read_conect: By default, OpenStructure doesn't read CONECT statements in
+ a pdb file. Reason is that they're often missing and we prefer
+ to rely on the chemical component dictionary from the PDB.
+ However, there may be cases where you really want these CONECT
+ statements. For example novel compounds with no entry in
+ the chemical component dictionary. Setting this to True has
+ two effects: 1) CONECT statements are read and blindly applied
+ 2) The processor does not connect any pair of HETATOM atoms in
+ order to not interfer with the CONECT statements.
+ :type read_conect: :class:`bool`
:rtype: :class:`~ost.mol.EntityHandle` or a list thereof if `load_multi` is
True.
@@ -194,9 +205,12 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None,
prof.no_hetatms=_override(prof.no_hetatms, no_hetatms)
prof.dialect=_override(prof.dialect, dialect)
prof.quack_mode=_override(prof.quack_mode, quack_mode)
+ prof.read_conect=_override(prof.read_conect, read_conect)
if prof.processor:
prof.processor.check_bond_feasibility=_override(prof.processor.check_bond_feasibility,
bond_feasibility_check)
+ prof.processor.connect_hetatm=_override(prof.processor.connect_hetatm,
+ not read_conect)
prof.fault_tolerant=_override(prof.fault_tolerant, fault_tolerant)
prof.join_spread_atom_records=_override(prof.join_spread_atom_records,
join_spread_atom_records)
diff --git a/modules/io/pymod/export_pdb_io.cc b/modules/io/pymod/export_pdb_io.cc
index addb94f3bbd0d8f101da1b846af2a5b90c042592..cad44b855f2869f3234ad22bbc3c5a66ede2da8b 100644
--- a/modules/io/pymod/export_pdb_io.cc
+++ b/modules/io/pymod/export_pdb_io.cc
@@ -45,13 +45,14 @@ void remove_profiles() {
void export_pdb_io()
{
class_<IOProfile>("IOProfile",
- init<String,bool,bool,bool,bool,bool,
+ init<String,bool,bool,bool,bool,bool,bool,
conop::ProcessorPtr>((arg("dialect")="PDB",
arg("quack_mode")=false,
arg("fault_tolerant")=false,
arg("join_spread_atom_records")=false,
arg("no_hetatms")=false,
arg("calpha_only")=false,
+ arg("read_conect")=false,
arg("processor")=conop::ProcessorPtr())))
.def(init<const IOProfile&>())
.def_readwrite("dialect", &IOProfile::dialect)
@@ -60,6 +61,7 @@ void export_pdb_io()
.def_readwrite("no_hetatms", &IOProfile::no_hetatms)
.def_readwrite("calpha_only", &IOProfile::calpha_only)
.def_readwrite("join_spread_atom_records", &IOProfile::join_spread_atom_records)
+ .def_readwrite("read_conect", &IOProfile::read_conect)
.def_readwrite("processor", &IOProfile::processor)
.def("Copy", &IOProfile::Copy)
.def(self_ns::str(self))
diff --git a/modules/io/src/mol/entity_io_sdf_handler.cc b/modules/io/src/mol/entity_io_sdf_handler.cc
index a9dced835da7097a7a0804f979f4a24ab818fd15..a843d986c1ee676ef6c0265d24036a189ba970c1 100644
--- a/modules/io/src/mol/entity_io_sdf_handler.cc
+++ b/modules/io/src/mol/entity_io_sdf_handler.cc
@@ -69,7 +69,7 @@ bool sdf_handler_is_responsible_for(const boost::filesystem::path& loc,
if(type=="auto") {
String match_suf_string=loc.string();
std::transform(match_suf_string.begin(),match_suf_string.end(),match_suf_string.begin(),tolower);
- if(detail::FilenameEndsWith(match_suf_string,".sdf")) {
+ if(detail::FilenameEndsWith(match_suf_string,".sdf") || detail::FilenameEndsWith(match_suf_string,".sdf.gz")) {
return true;
}
diff --git a/modules/io/src/mol/io_profile.hh b/modules/io/src/mol/io_profile.hh
index 22060e8c6514d0597d0e3d17113f6941e67c6d93..d8f078e391fd867e847c71ecd821eafba12ad78f 100644
--- a/modules/io/src/mol/io_profile.hh
+++ b/modules/io/src/mol/io_profile.hh
@@ -31,15 +31,15 @@ namespace ost { namespace io {
struct DLLEXPORT IOProfile {
public:
IOProfile(String d, bool qm, bool ft, bool js, bool nh,
- bool co, conop::ProcessorPtr proc=conop::ProcessorPtr()):
+ bool co, bool rc, conop::ProcessorPtr proc=conop::ProcessorPtr()):
dialect(d), quack_mode(qm), fault_tolerant(ft), join_spread_atom_records(js),
- no_hetatms(nh), calpha_only(co), processor(proc)
+ no_hetatms(nh), calpha_only(co), read_conect(rc), processor(proc)
{
}
IOProfile(): dialect("PDB"), quack_mode(false), fault_tolerant(false),
join_spread_atom_records(false), no_hetatms(false),
- calpha_only(false), processor()
+ calpha_only(false), read_conect(false), processor()
{ }
String dialect;
@@ -48,11 +48,12 @@ public:
bool join_spread_atom_records;
bool no_hetatms;
bool calpha_only;
+ bool read_conect;
conop::ProcessorPtr processor;
IOProfile Copy()
{
return IOProfile(dialect, quack_mode, fault_tolerant, join_spread_atom_records,
- no_hetatms, calpha_only,
+ no_hetatms, calpha_only, read_conect,
processor ? processor->Copy() : conop::ProcessorPtr());
}
};
@@ -66,6 +67,7 @@ inline std::ostream& operator<<(std::ostream& stream, const IOProfile& p)
<< "calpha_only=" << (p.calpha_only ? "True" : "False") << ", "
<< "fault_tolerant=" << (p.fault_tolerant ? "True" : "False") << ", "
<< "no_hetatms=" << (p.no_hetatms ? "True" : "False") << ", "
+ << "read_conect=" << (p.read_conect ? "True" : "False") << ", "
<< "processor=" << (p.processor ? p.processor->ToString() : "None") << ")";
return stream;
}
diff --git a/modules/io/src/mol/pdb_reader.cc b/modules/io/src/mol/pdb_reader.cc
index 3aeefcbd75fde457b96f5a89ba5364fc501a7475..3b69915de24795389f6566e5ce43e0cc487d9c8d 100644
--- a/modules/io/src/mol/pdb_reader.cc
+++ b/modules/io/src/mol/pdb_reader.cc
@@ -27,6 +27,7 @@
#include <ost/profile.hh>
#include <ost/log.hh>
#include <ost/message.hh>
+#include <ost/mol/bond_handle.hh>
#include <ost/conop/conop.hh>
#include <ost/geom/mat3.hh>
@@ -122,7 +123,8 @@ void PDBReader::ParseCompndEntry (const StringRef& line, int line_num)
<< ": record is too short");
return;
}
- std::stringstream ss("invalid COMPND record on line ");
+ std::stringstream ss;
+ ss << "invalid COMPND record on line ";
ss << line_num <<": record is too short";
throw IOException(ss.str());
}
@@ -132,7 +134,8 @@ void PDBReader::ParseCompndEntry (const StringRef& line, int line_num)
<< ": record is too long");
return;
}
- std::stringstream ss("invalid COMPND record on line ");
+ std::stringstream ss;
+ ss << "invalid COMPND record on line ";
ss << line_num <<": whole record is too long";
throw IOException(ss.str());
}
@@ -254,7 +257,8 @@ void PDBReader::ParseSeqRes(const StringRef& line, int line_num)
<< ": record is too short");
return;
}
- std::stringstream ss("invalid SEQRES record on line ");
+ std::stringstream ss;
+ ss << "invalid SEQRES record on line ";
ss << line_num <<": record is too short";
throw IOException(ss.str());
}
@@ -356,11 +360,16 @@ void PDBReader::Import(mol::EntityHandle& ent,
break;
case 'C':
case 'c':
- if (curr_line.size()<20) {
+ if (curr_line.size()<6) {
LOG_TRACE("skipping entry");
continue;
}
- if (IEquals(curr_line.substr(0, 6), StringRef("COMPND", 6))) {
+ else if (IEquals(curr_line.substr(0, 6), StringRef("CONECT", 6)) &&
+ profile_.read_conect) {
+ LOG_TRACE("processing CONECT entry");
+ this->ParseConectEntry(curr_line, line_num_, ent);
+ }
+ else if (IEquals(curr_line.substr(0, 6), StringRef("COMPND", 6))) {
LOG_TRACE("processing COMPND entry");
this->ParseCompndEntry(curr_line, line_num_);
}
@@ -566,7 +575,8 @@ bool PDBReader::EnsureLineLength(const StringRef& line, size_t size)
bool PDBReader::ParseAtomIdent(const StringRef& line, int line_num,
String& chain_name, StringRef& res_name,
mol::ResNum& resnum, StringRef& atom_name,
- char& alt_loc, const StringRef& record_type)
+ char& alt_loc, const StringRef& record_type,
+ int& serial)
{
if (!this->EnsureLineLength(line, 27)) {
return false;
@@ -602,6 +612,13 @@ bool PDBReader::ParseAtomIdent(const StringRef& line, int line_num,
char ins_c=line[26];
resnum=to_res_num(res_num.second, ins_c);
+
+ std::pair<bool, int> tmp = line.substr(6, 5).trim().to_int();
+ if(tmp.first) {
+ // potentially not set - up to the caller to check for that
+ serial = tmp.second;
+ }
+
return true;
}
@@ -615,8 +632,10 @@ void PDBReader::ParseAnisou(const StringRef& line, int line_num,
char alt_loc=0;
StringRef res_name, atom_name;
mol::ResNum res_num(0);
+ int serial = -1;
if (!this->ParseAtomIdent(line, line_num, chain_name, res_name, res_num,
- atom_name, alt_loc, StringRef("ANISOU", 6))) {
+ atom_name, alt_loc, StringRef("ANISOU", 6),
+ serial)) {
return;
}
double anisou[6]={0.0, 0.0, 0.0, 0.0, 0.0, 0.0};
@@ -673,8 +692,9 @@ void PDBReader::ParseAndAddAtom(const StringRef& line, int line_num,
String chain_name;
StringRef res_name, atom_name;
mol::ResNum res_num(0);
+ int serial = -1;
if (!this->ParseAtomIdent(line, line_num, chain_name, res_name, res_num,
- atom_name, alt_loc, record_type)) {
+ atom_name, alt_loc, record_type, serial)) {
return;
}
std::pair<bool, Real> charge, radius;
@@ -860,6 +880,9 @@ void PDBReader::ParseAndAddAtom(const StringRef& line, int line_num,
ah.SetCharge(charge.second);
}
ah.SetHetAtom(record_type[0]=='H');
+ if(profile_.read_conect && serial != -1) {
+ this->amap_[serial] = ah;
+ }
}
void PDBReader::ParseHelixEntry(const StringRef& line)
@@ -911,4 +934,47 @@ void PDBReader::ParseStrandEntry(const StringRef& line)
}
}
+void PDBReader::ParseConectEntry (const StringRef& line, int line_num, mol::EntityHandle& ent)
+{
+ if (line.size()<16) {
+ if (profile_.fault_tolerant) {
+ LOG_WARNING("invalid CONECT record on line " << line_num
+ << ": record is too short");
+ return;
+ }
+ std::stringstream ss;
+ ss << "invalid CONECT record on line ";
+ ss << line_num <<": record is too short";
+ throw IOException(ss.str());
+ }
+ if (line.rtrim().size()>80) {
+ if (profile_.fault_tolerant) {
+ LOG_WARNING("invalid CONECT record on line " << line_num
+ << ": record is too long");
+ return;
+ }
+ std::stringstream ss;
+ ss << "invalid CONECT record on line ";
+ ss << line_num <<": whole record is too long";
+ throw IOException(ss.str());
+ }
+ mol::XCSEditor editor=ent.EditXCS(mol::BUFFERED_EDIT);
+ const int starting_atom = line.substr(6,5).trim().to_int().second;
+ // map for bonds, in the form of <serial_number, bond_order>
+ std::map<int, unsigned char> connected_atoms;
+ for (int i=0; i<4; i++) {
+ if (static_cast<int>(line.length()) < 11+i*5+5) break;
+ const int connected_atom = line.substr(11+i*5, 5).trim().to_int().second;
+ connected_atoms[connected_atom]+=1;
+ }
+ for (auto& pair : connected_atoms) {
+ auto at_one_it = this->amap_.find(starting_atom);
+ auto at_two_it = this->amap_.find(pair.first);
+ if(at_one_it != this->amap_.end() && at_two_it != this->amap_.end()) {
+ editor.Connect(at_one_it->second, at_two_it->second, pair.second);
+ }
+ }
+}
+
+
}}
diff --git a/modules/io/src/mol/pdb_reader.hh b/modules/io/src/mol/pdb_reader.hh
index df98fa2dd6bdc7a39e646c88b18bda7ab14e3b1c..0d75d161261e8ee9fefc488a79ebc30bec983f31 100644
--- a/modules/io/src/mol/pdb_reader.hh
+++ b/modules/io/src/mol/pdb_reader.hh
@@ -83,13 +83,15 @@ private:
bool ParseAtomIdent(const StringRef& line, int line_num,
String& chain_name, StringRef& res,
mol::ResNum& resnum, StringRef& atom_name, char& alt_loc,
- const StringRef& record_type);
+ const StringRef& record_type, int& serial);
void ParseAnisou(const StringRef& line, int line_num,
mol::EntityHandle& h);
void ParseHelixEntry(const StringRef& line);
void ParseStrandEntry(const StringRef& line);
void Init(const boost::filesystem::path& loc);
bool EnsureLineLength(const StringRef& line, size_t size);
+ void ParseConectEntry(const StringRef& line, int line_num, mol::EntityHandle& ent);
+ std::map<int, mol::AtomHandle> amap_; // <serial_number, AtomHandle>
mol::ChainHandle curr_chain_;
mol::ResidueHandle curr_residue_;
int chain_count_;
diff --git a/modules/io/src/mol/pdb_writer.cc b/modules/io/src/mol/pdb_writer.cc
index 7b28c8b2a5da8b5a840ea437fffc55ab8a92cd26..d4461402c725d3c9db93f1f2a1e85fc3521486e7 100644
--- a/modules/io/src/mol/pdb_writer.cc
+++ b/modules/io/src/mol/pdb_writer.cc
@@ -35,6 +35,7 @@
#include <ost/mol/residue_handle.hh>
#include <ost/mol/chain_handle.hh>
#include <ost/mol/entity_visitor.hh>
+#include <ost/mol/bond_handle.hh>
#include "pdb_writer.hh"
using boost::format;
@@ -337,20 +338,21 @@ public:
}
private:
public:
- virtual bool VisitAtom(const mol::AtomHandle& atom) {
+virtual bool VisitAtom(const mol::AtomHandle& atom) {
if (atom.IsHetAtom()) {
bool has_partner=false;
int atom_index=atom_indices_[atom.GetHashCode()];
mol::AtomHandleList partners=atom.GetBondPartners();
std::list<int> partner_indices;
- for (mol::AtomHandleList::const_iterator i=partners.begin();
- i!=partners.end(); ++i) {
- int pind=atom_indices_[i->GetHashCode()];
- if (pind!=0) {
- partner_indices.push_back(pind);
- has_partner=true;
+ for (auto partner : partners){
+ mol::BondHandle bond = atom.FindBondToAtom(partner);
+ int pind=atom_indices_[partner.GetHashCode()];
+ if (pind!=0) {
+ for (int i=0; i < int(bond.GetBondOrder()); i++)
+ {partner_indices.push_back(pind);}
+ has_partner=true;
+ }
}
- }
if (has_partner) {
write_conect(ostr_, atom_index, partner_indices);
}
diff --git a/modules/io/src/mol/sdf_reader.cc b/modules/io/src/mol/sdf_reader.cc
index c8394ab77f00bd7f4b0596e8804775c7698fd00f..7f3a7f56030b7c3584bfd8b9f52c16bc0a90f4e0 100644
--- a/modules/io/src/mol/sdf_reader.cc
+++ b/modules/io/src/mol/sdf_reader.cc
@@ -21,7 +21,9 @@
*/
#include <boost/algorithm/string.hpp>
+#include <boost/filesystem/convenience.hpp>
#include <boost/format.hpp>
+#include <boost/iostreams/filter/gzip.hpp>
#include <boost/lexical_cast.hpp>
#include <ost/mol/bond_handle.hh>
#include <ost/conop/conop.hh>
@@ -58,9 +60,16 @@ void SDFReader::Import(mol::EntityHandle& ent)
{
String line;
mol::XCSEditor editor=ent.EditXCS(mol::BUFFERED_EDIT);
- while (std::getline(instream_,line)) {
+ while (std::getline(in_,line)) {
++line_num;
+ // std::getline removes EOL character but may leave a DOS CR (\r) in Unix
+ size_t cr_pos = line.find("\r");
+ if (cr_pos != String::npos) {
+ LOG_TRACE( "Remove CR@" << cr_pos);
+ line.erase(cr_pos);
+ }
+
if (line_num<=4) {
ParseAndAddHeader(line, line_num, ent, editor);
} else if (line_num<=atom_count_+4) {
@@ -80,7 +89,7 @@ void SDFReader::Import(mol::EntityHandle& ent)
throw IOException(str(format(msg) % line_num));
}
String data_value="";
- while(std::getline(instream_,line) && !boost::iequals(line, "")) {
+ while(std::getline(in_,line) && !boost::iequals(line, "")) {
data_value.append(line);
}
curr_chain_.SetStringProp(data_header, data_value);
@@ -96,6 +105,10 @@ void SDFReader::Import(mol::EntityHandle& ent)
void SDFReader::ClearState(const boost::filesystem::path& loc)
{
+ if (boost::iequals(".gz", boost::filesystem::extension(loc))) {
+ in_.push(boost::iostreams::gzip_decompressor());
+ }
+ in_.push(instream_);
if(!infile_) throw IOException("could not open "+loc.string());
curr_chain_=mol::ChainHandle();
curr_residue_=mol::ResidueHandle();
diff --git a/modules/io/src/mol/sdf_reader.hh b/modules/io/src/mol/sdf_reader.hh
index e7a478b7a295e0c60c0957a171fd8c0633544591..04d05a2d6d2f2f9fd54c76b775f3224f22f71a8c 100644
--- a/modules/io/src/mol/sdf_reader.hh
+++ b/modules/io/src/mol/sdf_reader.hh
@@ -22,6 +22,7 @@
#ifndef OST_IO_SDF_READER_HH
#define OST_IO_SDF_READER_HH
+#include <boost/iostreams/filtering_stream.hpp>
#include <boost/filesystem/fstream.hpp>
#include <ost/mol/chain_handle.hh>
#include <ost/mol/residue_handle.hh>
@@ -61,6 +62,7 @@ private:
int line_num;
boost::filesystem::ifstream infile_;
std::istream& instream_;
+ boost::iostreams::filtering_stream<boost::iostreams::input> in_;
};
}}
diff --git a/modules/io/tests/CMakeLists.txt b/modules/io/tests/CMakeLists.txt
index 0af1dfd5b2e4f11b4b77830a80793f0ecca13e27..fbfef7413858ee6fdf249e801ca721f10aeb500d 100644
--- a/modules/io/tests/CMakeLists.txt
+++ b/modules/io/tests/CMakeLists.txt
@@ -2,6 +2,7 @@ set(OST_IO_UNIT_TESTS
test_io_pdb.py
test_io_mmcif.py
test_io_omf.py
+ test_io_sdf.py
test_clustal.cc
test_io_pdb.cc
test_io_crd.cc
diff --git a/modules/io/tests/test_io_pdb.cc b/modules/io/tests/test_io_pdb.cc
index 400034f9b8cf25a93d9953607e058881b7e4ee37..99071118e987899c00a88dab6ae9e2d010d59e97 100644
--- a/modules/io/tests/test_io_pdb.cc
+++ b/modules/io/tests/test_io_pdb.cc
@@ -724,13 +724,15 @@ BOOST_AUTO_TEST_CASE(write_ter6)
"testfiles/pdb/ter4-out.pdb"));
}
-BOOST_AUTO_TEST_CASE(write_conect)
+BOOST_AUTO_TEST_CASE(read_write_conect)
{
// this scope is required to force the writer stream to be closed before
// opening the file again in compare_files. Avoids a race condition.
{
- PDBReader reader(String("testfiles/pdb/conect.pdb"), IOProfile());
- PDBWriter writer(String("testfiles/pdb/conect-out.pdb"), IOProfile());
+ IOProfile profile;
+ profile.read_conect=true;
+ PDBReader reader(String("testfiles/pdb/conect.pdb"), profile);
+ PDBWriter writer(String("testfiles/pdb/conect-out.pdb"), profile);
mol::EntityHandle ent=mol::CreateEntity();
reader.Import(ent);
conop::HeuristicProcessor heu_proc;
@@ -973,7 +975,7 @@ BOOST_AUTO_TEST_CASE(charmm_rname)
{
{
PDBWriter writer(String("testfiles/pdb/charmm_rname-out.pdb"),
- IOProfile("CHARMM", false, false, false, false, false));
+ IOProfile("CHARMM", false, false, false, false, false, false));
mol::EntityHandle ent=mol::CreateEntity();
mol::XCSEditor edi=ent.EditXCS();
@@ -992,7 +994,7 @@ BOOST_AUTO_TEST_CASE(charmm_longcname)
{
{
PDBWriter writer(String("testfiles/pdb/charmm_longcname-out.pdb"),
- IOProfile("CHARMM", false, false, false, false, false));
+ IOProfile("CHARMM", false, false, false, false, false, false));
mol::EntityHandle ent=mol::CreateEntity();
mol::XCSEditor edi=ent.EditXCS();
@@ -1011,7 +1013,7 @@ BOOST_AUTO_TEST_CASE(write_charmm_ter)
{
{
PDBWriter writer(String("testfiles/pdb/charmm_ter-out.pdb"),
- IOProfile("CHARMM", false, false, false, false, false));
+ IOProfile("CHARMM", false, false, false, false, false, false));
mol::EntityHandle ent=mol::CreateEntity();
mol::XCSEditor edi=ent.EditXCS();
diff --git a/modules/io/tests/test_io_pdb.py b/modules/io/tests/test_io_pdb.py
index 77a504fd8ff650f4ef26ca3a3477b38328c9f7aa..7a34502ff592ae13544d7d4e32b803c8df15f51d 100644
--- a/modules/io/tests/test_io_pdb.py
+++ b/modules/io/tests/test_io_pdb.py
@@ -51,7 +51,36 @@ class TestPDB(unittest.TestCase):
crambin_pdb = io.LoadPDB('1crn', remote=True, remote_repo='pdb')
self.assertEqual(len(crambin_pdb.residues), 46)
self.assertEqual(len(crambin_pdb.atoms), 327)
-
+
+ def test_conect(self):
+ """ See whether read_conect has an effect on reading CONECT
+ """
+ prot = io.LoadPDB("testfiles/pdb/conect.pdb")
+ res = prot.FindResidue("A", mol.ResNum(3))
+ a1 = res.FindAtom("N")
+ a2 = res.FindAtom("CA")
+ tmp = sorted([str(a1), str(a2)])
+ bond = None
+ for b in prot.bonds:
+ if sorted([str(b.GetFirst()), str(b.GetSecond())]) == tmp:
+ bond = b
+ break
+ self.assertTrue(bond is not None)
+ self.assertEqual(bond.bond_order, 1)
+
+ prot = io.LoadPDB("testfiles/pdb/conect.pdb", read_conect=True)
+ res = prot.FindResidue("A", mol.ResNum(3))
+ a1 = res.FindAtom("N")
+ a2 = res.FindAtom("CA")
+ tmp = sorted([str(a1), str(a2)])
+ bond = None
+ for b in prot.bonds:
+ if sorted([str(b.GetFirst()), str(b.GetSecond())]) == tmp:
+ bond = b
+ break
+ self.assertTrue(bond is not None)
+ self.assertEqual(bond.bond_order, 2) # now it should be two
+
if __name__== '__main__':
from ost import testutils
testutils.RunTests()
diff --git a/modules/io/tests/test_io_sdf.py b/modules/io/tests/test_io_sdf.py
new file mode 100644
index 0000000000000000000000000000000000000000..718ac0691192f24ddbc04c71d2ef71d15fa631cf
--- /dev/null
+++ b/modules/io/tests/test_io_sdf.py
@@ -0,0 +1,25 @@
+import unittest
+from ost import *
+import subprocess
+
+class TestSDF(unittest.TestCase):
+ def setUp(self):
+ pass
+
+ def test_LoadEntity(self):
+ ent = io.LoadSDF('testfiles/sdf/compound.sdf')
+ self.assertEqual(len(ent.chains), 4)
+ self.assertEqual(len(ent.atoms), 180)
+ self.assertEqual(len(ent.bonds), 188)
+
+ def test_LoadEntity_crlf(self):
+ ent = io.LoadSDF('testfiles/sdf/6d5w_rank1_crlf.sdf.gz')
+ self.assertEqual(len(ent.atoms), 21)
+ self.assertEqual(len(ent.bonds), 24)
+
+if __name__== '__main__':
+ from ost import testutils
+ testutils.RunTests()
+
+
+
diff --git a/modules/io/tests/testfiles/pdb/conect.pdb b/modules/io/tests/testfiles/pdb/conect.pdb
index b4ce6bd8e3855a2a79ccdcfa6424bf6ad796525c..3b29d58d3a6bdc6d03b655a2761deae141aba39f 100644
--- a/modules/io/tests/testfiles/pdb/conect.pdb
+++ b/modules/io/tests/testfiles/pdb/conect.pdb
@@ -13,26 +13,26 @@ ATOM 12 CB VAL A 2 -5.589 17.486 20.437 0.50 18.24 C
ATOM 13 CG1 VAL A 2 -7.059 17.853 20.200 0.50 19.12 C
ATOM 14 CG2 VAL A 2 -4.672 18.535 19.802 0.50 14.29 C
TER 15 VAL A 2
-HETATM 16 N PS0 A 3 -11.234 16.802 30.197 0.50 7.63 N
-HETATM 17 CA PS0 A 3 -11.284 16.497 28.779 0.50 6.15 C
-HETATM 18 C PS0 A 3 -10.818 17.753 28.010 0.50 8.61 C
-HETATM 19 OS PS0 A 3 -11.697 18.822 28.249 0.50 4.53 O
-HETATM 20 CB PS0 A 3 -12.670 16.079 28.322 0.50 12.53 C
-HETATM 21 CG PS0 A 3 -13.432 14.971 29.048 0.50 11.04 C
-HETATM 22 CD1 PS0 A 3 -13.076 13.629 28.983 0.50 10.33 C
-HETATM 23 CD2 PS0 A 3 -14.560 15.373 29.807 0.50 12.71 C
-HETATM 24 CE1 PS0 A 3 -13.818 12.638 29.661 0.50 11.11 C
-HETATM 25 CE2 PS0 A 3 -15.300 14.380 30.483 0.50 14.32 C
-HETATM 26 CZ PS0 A 3 -14.917 13.043 30.412 0.50 10.61 C
-HETATM 27 CM PS0 A 3 -9.405 18.196 28.546 0.50 6.25 C
+HETATM 16 N UNL A 3 -11.234 16.802 30.197 0.50 7.63 N
+HETATM 17 CA UNL A 3 -11.284 16.497 28.779 0.50 6.15 C
+HETATM 18 C UNL A 3 -10.818 17.753 28.010 0.50 8.61 C
+HETATM 19 OS UNL A 3 -11.697 18.822 28.249 0.50 4.53 O
+HETATM 20 CB UNL A 3 -12.670 16.079 28.322 0.50 12.53 C
+HETATM 21 CG UNL A 3 -13.432 14.971 29.048 0.50 11.04 C
+HETATM 22 CD1 UNL A 3 -13.076 13.629 28.983 0.50 10.33 C
+HETATM 23 CD2 UNL A 3 -14.560 15.373 29.807 0.50 12.71 C
+HETATM 24 CE1 UNL A 3 -13.818 12.638 29.661 0.50 11.11 C
+HETATM 25 CE2 UNL A 3 -15.300 14.380 30.483 0.50 14.32 C
+HETATM 26 CZ UNL A 3 -14.917 13.043 30.412 0.50 10.61 C
+HETATM 27 CM UNL A 3 -9.405 18.196 28.546 0.50 6.25 C
HETATM 28 O HOH A 4 -3.126 40.621 48.726 1.00 47.60 O
HETATM 29 O HOH A 5 -2.279 35.565 45.117 1.00 43.93 O
HETATM 30 O HOH A 6 5.765 35.848 41.846 1.00 36.24 O
HETATM 31 O HOH A 7 -12.666 40.044 22.441 1.00 41.24 O
HETATM 32 O HOH A 8 -4.462 37.411 18.124 1.00 30.94 O
HETATM 33 O HOH A 9 -1.109 26.454 19.470 1.00 39.06 O
-CONECT 16 17
-CONECT 17 16 18 20
+CONECT 16 17 17
+CONECT 17 16 16 18 20
CONECT 18 17 19 27
CONECT 19 18
CONECT 20 17 21
diff --git a/modules/io/tests/testfiles/sdf/6d5w_rank1_crlf.sdf.gz b/modules/io/tests/testfiles/sdf/6d5w_rank1_crlf.sdf.gz
new file mode 100644
index 0000000000000000000000000000000000000000..658c3b9f089ef67229a54e18c766302083b22b16
Binary files /dev/null and b/modules/io/tests/testfiles/sdf/6d5w_rank1_crlf.sdf.gz differ
diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py
index 7ee8ff5fc95fd2460868362145902c60149a8f02..85983ed88d08ffe4ceab26136da0c90928562103 100644
--- a/modules/mol/alg/pymod/chain_mapping.py
+++ b/modules/mol/alg/pymod/chain_mapping.py
@@ -19,6 +19,14 @@ from ost import geom
from ost.mol.alg import lddt
from ost.mol.alg import qsscore
+def _CSel(ent, cnames):
+ """ Returns view with specified chains
+
+ Ensures that quotation marks are around chain names to not confuse
+ OST query language with weird special characters.
+ """
+ query = "cname=" + ','.join([mol.QueryQuoteName(cname) for cname in cnames])
+ return ent.Select(query)
class MappingResult:
""" Result object for the chain mapping functions in :class:`ChainMapper`
@@ -26,11 +34,12 @@ class MappingResult:
Constructor is directly called within the functions, no need to construct
such objects yourself.
"""
- def __init__(self, target, model, chem_groups, mapping, alns,
+ def __init__(self, target, model, chem_groups, chem_mapping, mapping, alns,
opt_score=None):
self._target = target
self._model = model
self._chem_groups = chem_groups
+ self._chem_mapping = chem_mapping
self._mapping = mapping
self._alns = alns
self._opt_score = opt_score
@@ -64,6 +73,14 @@ class MappingResult:
"""
return self._chem_groups
+ @property
+ def chem_mapping(self):
+ """ Assigns chains in :attr:`~model` to :attr:`~chem_groups`.
+
+ :class:`list` of :class:`list` of :class:`str` (chain names)
+ """
+ return self._chem_mapping
+
@property
def mapping(self):
""" Mapping of :attr:`~model` chains onto :attr:`~target`
@@ -180,6 +197,7 @@ class ReprResult:
self._gdt_1 = None
self._ost_query = None
self._flat_mapping = None
+ self._inconsistent_residues = None
@property
def lDDT(self):
@@ -211,7 +229,7 @@ class ReprResult:
@property
def mdl_view(self):
- """ The :attr:`ref_view` represention in the model
+ """ The :attr:`ref_view` representation in the model
:type: :class:`ost.mol.EntityView`
"""
@@ -232,7 +250,22 @@ class ReprResult:
:type: :class:`mol.ResidueViewList`
"""
return self.mdl_view.residues
-
+
+ @property
+ def inconsistent_residues(self):
+ """ A list of mapped residue whose names do not match (eg. ALA in the
+ reference and LEU in the model).
+
+ The mismatches are reported as a tuple of :class:`~ost.mol.ResidueView`
+ (reference, model), or as an empty list if all the residue names match.
+
+ :type: :class:`list`
+ """
+ if self._inconsistent_residues is None:
+ self._inconsistent_residues = self._GetInconsistentResidues(
+ self.ref_residues, self.mdl_residues)
+ return self._inconsistent_residues
+
@property
def ref_bb_pos(self):
""" Representative backbone positions for reference residues.
@@ -383,7 +416,9 @@ class ReprResult:
chain_rnums[chname].append(str(rnum))
chain_queries = list()
for k,v in chain_rnums.items():
- chain_queries.append(f"(cname={k} and rnum={','.join(v)})")
+ q = f"(cname={mol.QueryQuoteName(k)} and "
+ q += f"rnum={','.join(v)})"
+ chain_queries.append(q)
self._ost_query = " or ".join(chain_queries)
return self._ost_query
@@ -456,6 +491,18 @@ class ReprResult:
bb_pos.append(at.GetPos())
return bb_pos
+ def _GetInconsistentResidues(self, ref_residues, mdl_residues):
+ """ Helper to extract a list of inconsistent residues.
+ """
+ if len(ref_residues) != len(mdl_residues):
+ raise ValueError("Something terrible happened... Reference and "
+ "model lengths differ... RUN...")
+ inconsistent_residues = list()
+ for ref_residue, mdl_residue in zip(ref_residues, mdl_residues):
+ if ref_residue.name != mdl_residue.name:
+ inconsistent_residues.append((ref_residue, mdl_residue))
+ return inconsistent_residues
+
class ChainMapper:
""" Class to compute chain mappings
@@ -840,11 +887,11 @@ 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, self.target.Select(f"cname={ref_ch}"))
- aln.AttachView(1, mdl.Select(f"cname={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, one_to_one,
- alns)
+ return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
+ one_to_one, alns)
mapping = None
opt_lddt = None
@@ -876,12 +923,12 @@ 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, self.target.Select(f"cname={ref_ch}"))
- aln.AttachView(1, mdl.Select(f"cname={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, mapping,
- alns, opt_score = opt_lddt)
+ return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
+ mapping, alns, opt_score = opt_lddt)
def GetQSScoreMapping(self, model, contact_d = 12.0, strategy = "naive",
@@ -957,11 +1004,11 @@ 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, self.target.Select(f"cname={ref_ch}"))
- aln.AttachView(1, mdl.Select(f"cname={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, one_to_one,
- alns)
+ return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
+ one_to_one, alns)
mapping = None
opt_qsscore = None
@@ -993,12 +1040,12 @@ 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, self.target.Select(f"cname={ref_ch}"))
- aln.AttachView(1, mdl.Select(f"cname={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, mapping,
- alns, opt_score = opt_qsscore)
+ return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
+ mapping, alns, opt_score = opt_qsscore)
def GetRigidMapping(self, model, strategy = "greedy_single_gdtts",
single_chain_gdtts_thresh=0.4, subsampling=None,
@@ -1095,11 +1142,11 @@ 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, self.target.Select(f"cname={ref_ch}"))
- aln.AttachView(1, mdl.Select(f"cname={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, one_to_one,
- alns)
+ return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
+ one_to_one, alns)
trg_group_pos, mdl_group_pos = _GetRefPos(self.target, mdl,
self.chem_group_alignments,
@@ -1174,12 +1221,12 @@ 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, self.target.Select(f"cname={ref_ch}"))
- aln.AttachView(1, mdl.Select(f"cname={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, final_mapping,
- alns)
+ return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
+ final_mapping, alns)
def GetRepr(self, substructure, model, topn=1, inclusion_radius=15.0,
@@ -1231,7 +1278,7 @@ class ChainMapper:
ch_name = r.GetChain().GetName()
rnum = r.GetNumber()
target_r = self.target.FindResidue(ch_name, rnum)
- if target_r is None:
+ if not target_r.IsValid():
raise RuntimeError(f"substructure has residue "
f"{r.GetQualifiedName()} which is not in "
f"self.target")
@@ -1243,7 +1290,7 @@ class ChainMapper:
f"EntityHandle")
for a in r.atoms:
target_a = target_r.FindAtom(a.GetName())
- if target_a is None:
+ if not target_a.IsValid():
raise RuntimeError(f"substructure has atom "
f"{a.GetQualifiedName()} which is not "
f"in self.target")
@@ -1258,7 +1305,7 @@ class ChainMapper:
ca = r.FindAtom("CA")
c3 = r.FindAtom("C3'") # FindAtom with prime in string is tested
# and works
- if ca is None and c3 is None:
+ if not ca.IsValid() and not c3.IsValid():
raise RuntimeError("All residues in substructure must contain "
"a backbone atom named CA or C3\'")
@@ -1301,7 +1348,7 @@ class ChainMapper:
substructure_ref_mdl_alns = dict()
mdl_views = dict()
for ch in mdl.chains:
- mdl_views[ch.GetName()] = mdl.Select(f"cname={ch.GetName()}")
+ mdl_views[ch.GetName()] = _CSel(mdl, [ch.GetName()])
for chem_group, mapping in zip(substructure_chem_groups,
substructure_chem_mapping):
for ref_ch in chem_group:
@@ -1316,7 +1363,7 @@ class ChainMapper:
idx_in_seq = ref_seq.GetPos(idx)
tmp[idx_in_seq] = ref_seq[idx_in_seq]
ref_seq = seq.CreateSequence(ref_ch, ''.join(tmp))
- ref_seq.AttachView(substructure.Select(f"cname={ref_ch}"))
+ ref_seq.AttachView(_CSel(substructure, [ref_ch]))
mdl_seq = full_aln.GetSequence(1)
mdl_seq = seq.CreateSequence(mdl_seq.GetName(),
mdl_seq.GetString())
@@ -1491,7 +1538,7 @@ class ChainMapper:
s = ''.join([r.one_letter_code for r in ch.residues])
s = seq.CreateSequence(ch.GetName(), s)
- s.AttachView(view.Select(f"cname={ch.GetName()}"))
+ s.AttachView(_CSel(view, [ch.GetName()]))
if n_pep == n_res:
polypep_seqs.AddSequence(s)
elif n_nuc == n_res:
@@ -1499,10 +1546,17 @@ class ChainMapper:
else:
raise RuntimeError("This shouldnt happen")
+ if len(polypep_seqs) == 0 and len(polynuc_seqs) == 0:
+ raise RuntimeError(f"No chain fulfilled minimum length requirement "
+ f"to be considered in chain mapping "
+ f"({self.min_pep_length} for peptide chains, "
+ f"{self.min_nuc_length} for nucleotide chains) "
+ 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]
- view = view.Select(f"cname={','.join(chain_names)}")
+ view = _CSel(view, chain_names)
return (view, polypep_seqs, polynuc_seqs)
@@ -1969,14 +2023,15 @@ class _lDDTDecomposer:
def _SetupScorer(self):
for ch in self.ref.chains:
# Select everything close to that chain
- query = f"{self.inclusion_radius} <> [cname={ch.GetName()}] "
- query += f"and cname!={ch.GetName()}"
+ query = f"{self.inclusion_radius} <> "
+ query += f"[cname={mol.QueryQuoteName(ch.GetName())}] "
+ query += f"and cname!={mol.QueryQuoteName(ch.GetName())}"
for close_ch in self.ref.Select(query).chains:
k1 = (ch.GetName(), close_ch.GetName())
k2 = (close_ch.GetName(), ch.GetName())
if k1 not in self.interface_scorer and \
k2 not in self.interface_scorer:
- dimer_ref = self.ref.Select(f"cname={k1[0]},{k1[1]}")
+ dimer_ref = _CSel(self.ref, [k1[0], k1[1]])
s = lddt.lDDTScorer(dimer_ref, bb_only=True)
self.interface_scorer[k1] = s
self.interface_scorer[k2] = s
@@ -1998,7 +2053,7 @@ class _lDDTDecomposer:
# add any missing single chain scorer
for ch in self.ref.chains:
if ch.GetName() not in self.single_chain_scorer:
- single_chain_ref = self.ref.Select(f"cname={ch.GetName()}")
+ single_chain_ref = _CSel(self.ref, [ch.GetName()])
self.single_chain_scorer[ch.GetName()] = \
lddt.lDDTScorer(single_chain_ref, bb_only = True)
self.n += self.single_chain_scorer[ch.GetName()].n_distances
@@ -2037,7 +2092,7 @@ class _lDDTDecomposer:
if not (ref_ch, mdl_ch) in self.single_chain_cache:
alns = dict()
alns[mdl_ch] = self.ref_mdl_alns[(ref_ch, mdl_ch)]
- mdl_sel = self.mdl.Select(f"cname={mdl_ch}")
+ mdl_sel = _CSel(self.mdl, [mdl_ch])
s = self.single_chain_scorer[ref_ch]
_,_,_,conserved,_,_,_ = s.lDDT(mdl_sel,
residue_mapping=alns,
@@ -2055,7 +2110,7 @@ class _lDDTDecomposer:
alns = dict()
alns[mdl_ch1] = self.ref_mdl_alns[(ref_ch1, mdl_ch1)]
alns[mdl_ch2] = self.ref_mdl_alns[(ref_ch2, mdl_ch2)]
- mdl_sel = self.mdl.Select(f"cname={mdl_ch1},{mdl_ch2}")
+ mdl_sel = _CSel(self.mdl, [mdl_ch1, mdl_ch2])
s = self.interface_scorer[(ref_ch1, ref_ch2)]
_,_,_,conserved,_,_,_ = s.lDDT(mdl_sel,
residue_mapping=alns,
@@ -2103,7 +2158,8 @@ class _lDDTGreedySearcher(_lDDTDecomposer):
for ch in self.mdl.chains:
ch_name = ch.GetName()
self.mdl_neighbors[ch_name] = set()
- query = f"{d} <> [cname={ch_name}] and cname !={ch_name}"
+ query = f"{d} <> [cname={mol.QueryQuoteName(ch_name)}]"
+ query += f" and cname !={mol.QueryQuoteName(ch_name)}"
for close_ch in self.mdl.Select(query).chains:
self.mdl_neighbors[ch_name].add(close_ch.GetName())
@@ -2524,7 +2580,7 @@ class _QSScoreGreedySearcher(qsscore.QSScorer):
self.single_chain_scorer = dict()
self.single_chain_cache = dict()
for ch in self.ref.chains:
- single_chain_ref = self.ref.Select(f"cname={ch.GetName()}")
+ single_chain_ref = _CSel(self.ref, [ch.GetName()])
self.single_chain_scorer[ch.GetName()] = \
lddt.lDDTScorer(single_chain_ref, bb_only = True)
@@ -2532,7 +2588,7 @@ class _QSScoreGreedySearcher(qsscore.QSScorer):
if not (ref_ch, mdl_ch) in self.single_chain_cache:
alns = dict()
alns[mdl_ch] = self.ref_mdl_alns[(ref_ch, mdl_ch)]
- mdl_sel = self.mdl.Select(f"cname={mdl_ch}")
+ mdl_sel = _CSel(self.mdl, [mdl_ch])
s = self.single_chain_scorer[ref_ch]
_,_,_,conserved,_,_,_ = s.lDDT(mdl_sel,
residue_mapping=alns,
@@ -3302,7 +3358,7 @@ def _ExtractMSAPos(msa, s_idx, indices, view):
Indices refers to column indices in msa!
"""
s = msa.GetSequence(s_idx)
- s_v = view.Select(f"cname={s.GetName()}")
+ s_v = _CSel(view, [s.GetName()])
# sanity check
assert(len(s.GetGaplessString()) == len(s_v.residues))
diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py
index 92f41ec4cc97e79bf69df6b63131b1ba913edd6d..ff6119a53c9f9052296e339de458223a29ba505a 100644
--- a/modules/mol/alg/pymod/lddt.py
+++ b/modules/mol/alg/pymod/lddt.py
@@ -403,7 +403,11 @@ class lDDTScorer:
: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.
+ 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
+ chains or model chains for which no mapping is provided in
+ *chain_mapping*.
:type model: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
:param thresholds: Thresholds of distance differences to be considered
as correct - see docs in constructor for more info.
@@ -682,8 +686,8 @@ class lDDTScorer:
ch_name = chain.GetName()
if ch_name not in chain_mapping:
sm = self.symmetry_settings
- dummy_scorer = lDDTScorer(model.Select("cname="+ch_name),
- self.compound_lib,
+ mdl_sel = model.Select(f"cname={mol.QueryQuoteName(ch_name)}")
+ dummy_scorer = lDDTScorer(mdl_sel, self.compound_lib,
symmetry_settings = sm,
inclusion_radius = self.inclusion_radius,
bb_only = self.bb_only)
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index 866a71cc5c174b1ae47da80d42fb3960232f74a2..15ca94afda9dbdb2e7f5327b3d4c37c23d374433 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -20,11 +20,22 @@ class LigandScorer:
At the moment, two scores are available:
- * lDDT-PLI
- * Symmetry-corrected RMSD
-
- The class takes care to perform chain mapping and assignment (mapping) of
- model and target ligands. This assignment may differ between scores.
+ * lDDT-PLI, that looks at the conservation of protein-ligand contacts
+ with :class:`lDDT <ost.mol.alg.lddt.lDDTScorer>`.
+ * Binding-site superposed, symmetry-corrected RMSD that assesses the
+ accuracy of the ligand pose.
+
+ Both scores involve local chain mapping of the reference binding site
+ onto the model, symmetry-correction, and finally assignment (mapping)
+ of model and target ligands, as described in (Manuscript in preparation).
+
+ Results are available as matrices (`(lddt_pli|rmsd)_matrix`), where every
+ target-model score is reported in a matrix; as `(lddt_pli|rmsd)` where
+ a model-target assignment has been determined, starting from the "best"
+ possible mapping and using each target and model ligand in a single
+ assignment, and the results are reported in a dictionary; and as
+ (`(lddt_pli|rmsd)_details`) methods, which report additional details
+ about different aspects of the scoring such as chain mapping.
The class generally assumes that the
:attr:`~ost.mol.ResidueHandle.is_ligand` property is properly set on all
@@ -40,14 +51,16 @@ class LigandScorer:
cause ligands to be removed from the structure. If cleanup with Molck is
needed, ligands should be kept and passed separately. Non-ligand residues
should be valid compounds with atom names following the naming conventions
- of the component dictionary. Non-standard residues are acceptable (and if
+ of the component dictionary. Non-standard residues are acceptable, and if
the model contains a standard residue at that position, only atoms with
matching names will be considered.
Unlike most of OpenStructure, this class does not assume that the ligands
(either in the model or the target) are part of the PDB component
dictionary. They may have arbitrary residue names. Residue names do not
- have to match between the model and the target.
+ have to match between the model and the target. Matching is based on
+ the calculation of isomorphisms which depend on the atom element name and
+ atom connectivity (bond order is ignored).
It is up to the caller to ensure that the connectivity of atoms is properly
set before passing any ligands to this class. Ligands with improper
connectivity will lead to bogus results.
@@ -63,8 +76,24 @@ class LigandScorer:
structures. Here is an example code snippet that will perform a reasonable
cleanup. Keep in mind that this is most likely not going to work as
expected with entities loaded from PDB files, as the `is_ligand` flag is
- probably not set properly. ::
+ probably not set properly.
+
+ Here is a snippet example of how to use this code::
+
+ from ost.mol.alg.ligand_scoring import LigandScorer
+ from ost.mol.alg import Molck, MolckSettings
+
+ # Load data
+ # Structure model in PDB format, containing the receptor only
+ model = io.LoadPDB("path_to_model.pdb")
+ # Ligand model as SDF file
+ model_ligand = io.LoadEntity("path_to_ligand.sdf", format="sdf")
+ # Target loaded from mmCIF, containing the ligand
+ target, _ = io.LoadMMCIF("path_to_target.cif", seqres=True)
+ # Cleanup a copy of the structures
+ cleaned_model = model.Copy()
+ cleaned_target = target.Copy()
molck_settings = MolckSettings(rm_unk_atoms=True,
rm_non_std=False,
rm_hyd_atoms=True,
@@ -73,20 +102,14 @@ class LigandScorer:
colored=False,
map_nonstd_res=False,
assign_elem=True)
- # Cleanup a copy of the structures
- cleaned_model = model.Copy()
- cleaned_target = target.Copy()
Molck(cleaned_model, conop.GetDefaultLib(), molck_settings)
Molck(cleaned_target, conop.GetDefaultLib(), molck_settings)
- # LigandScorer can now be instanciated with the polymers from the
- # molcked structures, and ligands from the original structures.
- LigandScorer(model=cleaned_model.Select("ligand=False"),
- target=cleaned_target.Select("ligand=False"),
- model_ligands=[model.Select("ele != H and ligand=True")],
- target_ligands=[target.Select("ele != H and ligand=True")],
- ...
- )
+ # Setup scorer object and compute lDDT-PLI
+ model_ligands = [model_ligand.Select("ele != H")]
+ ls = LigandScorer(model=cleaned_model, target=cleaned_target, model_ligands=model_ligands)
+ print("lDDT-PLI:", ls.lddt_pli)
+ print("RMSD:", ls.rmsd)
:param model: Model structure - a deep copy is available as :attr:`model`.
No additional processing (ie. Molck), checks,
@@ -125,6 +148,16 @@ class LigandScorer:
:param check_resnames: On by default. Enforces residue name matches
between mapped model and target residues.
:type check_resnames: :class:`bool`
+ :param rename_ligand_chain: If a residue with the same chain name and
+ residue number than an explicitly passed model
+ or target ligand exits in the structure,
+ and `rename_ligand_chain` is False, a
+ RuntimeError will be raised. If
+ `rename_ligand_chain` is True, the ligand will
+ be moved to a new chain instead, and the move
+ will be logged to the console with SCRIPT
+ level.
+ :type rename_ligand_chain: :class:`bool`
:param chain_mapper: a chain mapper initialized for the target structure.
If None (default), a chain mapper will be initialized
lazily as required.
@@ -145,6 +178,7 @@ class LigandScorer:
"""
def __init__(self, model, target, model_ligands=None, target_ligands=None,
resnum_alignments=False, check_resnames=True,
+ rename_ligand_chain=False,
chain_mapper=None, substructure_match=False,
radius=4.0, lddt_pli_radius=6.0, lddt_bs_radius=10.0,
binding_sites_topn=100000):
@@ -167,7 +201,9 @@ class LigandScorer:
if target_ligands is None:
self.target_ligands = self._extract_ligands(self.target)
else:
- self.target_ligands = self._prepare_ligands(self.target, target, target_ligands)
+ self.target_ligands = self._prepare_ligands(self.target, target,
+ target_ligands,
+ rename_ligand_chain)
if len(self.target_ligands) == 0:
raise ValueError("No ligands in the target")
@@ -175,13 +211,16 @@ class LigandScorer:
if model_ligands is None:
self.model_ligands = self._extract_ligands(self.model)
else:
- self.model_ligands = self._prepare_ligands(self.model, model, model_ligands)
+ self.model_ligands = self._prepare_ligands(self.model, model,
+ model_ligands,
+ rename_ligand_chain)
if len(self.model_ligands) == 0:
raise ValueError("No ligands in the model")
self._chain_mapper = chain_mapper
self.resnum_alignments = resnum_alignments
self.check_resnames = check_resnames
+ self.rename_ligand_chain = rename_ligand_chain
self.substructure_match = substructure_match
self.radius = radius
self.lddt_pli_radius = lddt_pli_radius
@@ -253,7 +292,7 @@ class LigandScorer:
return extracted_ligands
@staticmethod
- def _prepare_ligands(new_entity, old_entity, ligands):
+ def _prepare_ligands(new_entity, old_entity, ligands, rename_chain):
"""Prepare the ligands given into a list of ResidueHandles which are
part of the copied entity, suitable for the model_ligands and
target_ligands properties.
@@ -270,27 +309,40 @@ class LigandScorer:
next_chain_num = 1
new_editor = None
- def _copy_residue(handle):
+ def _copy_residue(handle, rename_chain):
""" Copy the residue handle into the new chain.
Return the new residue handle."""
nonlocal next_chain_num, new_editor
- # Does a residue with the same name already exist?
- already_exists = new_entity.FindResidue(handle.chain.name,
- handle.number).IsValid()
- if already_exists:
- msg = "A residue number %s already exists in chain %s" % (
- handle.number, handle.chain.name)
- raise RuntimeError(msg)
-
# Instantiate the editor
if new_editor is None:
new_editor = new_entity.EditXCS()
- # Get or create the chain
new_chain = new_entity.FindChain(handle.chain.name)
if not new_chain.IsValid():
new_chain = new_editor.InsertChain(handle.chain.name)
+ else:
+ # Does a residue with the same name already exist?
+ already_exists = new_chain.FindResidue(handle.number).IsValid()
+ if already_exists:
+ if rename_chain:
+ chain_ext = 2 # Extend the chain name by this
+ while True:
+ new_chain_name = handle.chain.name + "_" + str(chain_ext)
+ new_chain = new_entity.FindChain(new_chain_name)
+ if new_chain.IsValid():
+ chain_ext += 1
+ continue
+ else:
+ new_chain = new_editor.InsertChain(new_chain_name)
+ break
+ LogScript("Moved ligand residue %s to new chain %s" % (
+ handle.qualified_name, new_chain.name))
+ else:
+ msg = "A residue number %s already exists in chain %s" % (
+ handle.number, handle.chain.name)
+ raise RuntimeError(msg)
+
# Add the residue with its original residue number
new_res = new_editor.AppendResidue(new_chain, handle, deep=True)
for old_atom in handle.atoms:
@@ -300,7 +352,7 @@ class LigandScorer:
new_editor.Connect(new_first, new_second)
return new_res
- def _process_ligand_residue(res):
+ def _process_ligand_residue(res, rename_chain):
"""Copy or fetch the residue. Return the residue handle."""
if res.entity.handle == old_entity.handle:
# Residue is already in copied entity. We only need to grab it
@@ -308,7 +360,7 @@ class LigandScorer:
LogVerbose("Ligand residue %s already in entity" % res.handle.qualified_name)
else:
# Residue is not part of the entity, need to copy it first
- new_res = _copy_residue(res.handle)
+ new_res = _copy_residue(res.handle, rename_chain)
LogVerbose("Copied ligand residue %s" % res.handle.qualified_name)
new_res.SetIsLigand(True)
return new_res
@@ -316,10 +368,10 @@ class LigandScorer:
for ligand in ligands:
if isinstance(ligand, mol.EntityHandle) or isinstance(ligand, mol.EntityView):
for residue in ligand.residues:
- new_residue = _process_ligand_residue(residue)
+ new_residue = _process_ligand_residue(residue, rename_chain)
extracted_ligands.append(new_residue)
elif isinstance(ligand, mol.ResidueHandle) or isinstance(ligand, mol.ResidueView):
- new_residue = _process_ligand_residue(ligand)
+ new_residue = _process_ligand_residue(ligand, rename_chain)
extracted_ligands.append(new_residue)
else:
raise RuntimeError("Ligands should be given as Entity or Residue")
@@ -479,14 +531,16 @@ class LigandScorer:
rmsd_full_matrix[target_i, model_i] = {
"rmsd": rmsd,
"lddt_bs": binding_site.lDDT,
- "bs_num_res": len(binding_site.substructure.residues),
- "bs_num_overlap_res": len(binding_site.ref_residues),
+ "bs_ref_res": binding_site.substructure.residues,
+ "bs_ref_res_mapped": binding_site.ref_residues,
+ "bs_mdl_res_mapped": binding_site.mdl_residues,
"bb_rmsd": binding_site.bb_rmsd,
"target_ligand": target_ligand,
"model_ligand": model_ligand,
"chain_mapping": binding_site.GetFlatChainMapping(),
"transform": binding_site.transform,
"substructure_match": substructure_match,
+ "inconsistent_residues": binding_site.inconsistent_residues,
}
LogDebug("Saved RMSD")
@@ -538,14 +592,16 @@ class LigandScorer:
"rmsd": rmsd,
"lddt_bs": binding_site.lDDT,
"lddt_pli_n_contacts": lddt_tot,
- "bs_num_res": len(binding_site.substructure.residues),
- "bs_num_overlap_res": len(binding_site.ref_residues),
+ "bs_ref_res": binding_site.substructure.residues,
+ "bs_ref_res_mapped": binding_site.ref_residues,
+ "bs_mdl_res_mapped": binding_site.mdl_residues,
"bb_rmsd": binding_site.bb_rmsd,
"target_ligand": target_ligand,
"model_ligand": model_ligand,
"chain_mapping": binding_site.GetFlatChainMapping(),
"transform": binding_site.transform,
"substructure_match": substructure_match,
+ "inconsistent_residues": binding_site.inconsistent_residues,
}
LogDebug("Saved lDDT-PLI")
@@ -656,13 +712,13 @@ class LigandScorer:
trg_idx, mdl_idx = assignment
mdl_lig = self.model_ligands[mdl_idx]
mdl_cname = mdl_lig.chain.name
- mdl_restuple = (mdl_lig.number.num, mdl_lig.number.ins_code)
+ mdl_resnum = mdl_lig.number
if mdl_cname not in out_main:
out_main[mdl_cname] = {}
out_details[mdl_cname] = {}
- out_main[mdl_cname][mdl_restuple] = data[
+ out_main[mdl_cname][mdl_resnum] = data[
trg_idx, mdl_idx][main_key]
- out_details[mdl_cname][mdl_restuple] = data[
+ out_details[mdl_cname][mdl_resnum] = data[
trg_idx, mdl_idx]
return out_main, out_details
@@ -727,7 +783,7 @@ class LigandScorer:
@property
def rmsd(self):
"""Get a dictionary of RMSD score values, keyed by model ligand
- (chain name, tuple(residue number, insertion code)).
+ (chain name, :class:`~ost.mol.ResNum`).
:rtype: :class:`dict`
"""
@@ -738,15 +794,21 @@ class LigandScorer:
@property
def rmsd_details(self):
"""Get a dictionary of RMSD score details (dictionaries), keyed by
- model ligand (chain name, tuple(residue number, insertion code)).
+ model ligand (chain name, :class:`~ost.mol.ResNum`).
Each sub-dictionary contains the following information:
* `rmsd`: the RMSD score value.
* `lddt_bs`: the lDDT-BS score of the binding site.
- * `bs_num_res`: number of residues in the target binding site.
- * `bs_num_overlap_res`: number of residues in the model overlapping
- with the target binding site.
+ * `bs_ref_res`: a list of residues (:class:`~ost.mol.ResidueHandle`)
+ that define the binding site in the reference.
+ * `bs_ref_res_mapped`: a list of residues
+ (:class:`~ost.mol.ResidueHandle`) in the reference binding site
+ that could be mapped to the model.
+ * `bs_mdl_res_mapped`: a list of residues
+ (:class:`~ost.mol.ResidueHandle`) in the model that were mapped to
+ the reference binding site. The residues are in the same order as
+ `bs_ref_res_mapped`.
* `bb_rmsd`: the RMSD of the binding site backbone after superposition
* `target_ligand`: residue handle of the target ligand.
* `model_ligand`: residue handle of the model ligand.
@@ -757,6 +819,13 @@ class LigandScorer:
(substructure) match. A value of `True` indicates that the target
ligand covers only part of the model, while `False` indicates a
perfect match.
+ * `inconsistent_residues`: a list of tuples of mapped residues views
+ (:class:`~ost.mol.ResidueView`) with residue names that differ
+ between the reference and the model, respectively.
+ The list is empty if all residue names match, which is guaranteed
+ if `check_resnames=True`.
+ Note: more binding site mappings may be explored during scoring,
+ but only inconsistencies in the selected mapping are reported.
:rtype: :class:`dict`
"""
@@ -767,7 +836,7 @@ class LigandScorer:
@property
def lddt_pli(self):
"""Get a dictionary of lDDT-PLI score values, keyed by model ligand
- (chain name, tuple(residue number, insertion code)).
+ (chain name, :class:`~ost.mol.ResNum`).
:rtype: :class:`dict`
"""
@@ -778,7 +847,7 @@ class LigandScorer:
@property
def lddt_pli_details(self):
"""Get a dictionary of lDDT-PLI score details (dictionaries), keyed by
- model ligand (chain name, tuple(residue number, insertion code)).
+ model ligand (chain name, :class:`~ost.mol.ResNum`).
Each sub-dictionary contains the following information:
@@ -791,9 +860,15 @@ class LigandScorer:
* `lddt_pli_n_contacts`: number of total contacts used in lDDT-PLI,
summed over all thresholds. Can be divided by 8 to obtain the number
of atomic contacts.
- * `bs_num_res`: number of residues in the target binding site.
- * `bs_num_overlap_res`: number of residues in the model overlapping
- with the target binding site.
+ * `bs_ref_res`: a list of residues (:class:`~ost.mol.ResidueHandle`)
+ that define the binding site in the reference.
+ * `bs_ref_res_mapped`: a list of residues
+ (:class:`~ost.mol.ResidueHandle`) in the reference binding site
+ that could be mapped to the model.
+ * `bs_mdl_res_mapped`: a list of residues
+ (:class:`~ost.mol.ResidueHandle`) in the model that were mapped to
+ the reference binding site. The residues are in the same order as
+ `bs_ref_res_mapped`.
* `bb_rmsd`: the RMSD of the binding site backbone after superposition.
Note: not used for lDDT-PLI computation.
* `target_ligand`: residue handle of the target ligand.
@@ -806,6 +881,13 @@ class LigandScorer:
(substructure) match. A value of `True` indicates that the target
ligand covers only part of the model, while `False` indicates a
perfect match.
+ * `inconsistent_residues`: a list of tuples of mapped residues views
+ (:class:`~ost.mol.ResidueView`) with residue names that differ
+ between the reference and the model, respectively.
+ The list is empty if all residue names match, which is guaranteed
+ if `check_resnames=True`.
+ Note: more binding site mappings may be explored during scoring,
+ but only inconsistencies in the selected mapping are reported.
:rtype: :class:`dict`
"""
diff --git a/modules/mol/alg/pymod/qsscore.py b/modules/mol/alg/pymod/qsscore.py
index db5079ef9fd8a3b4ddeb70bf3b0fa77d60db9182..e7d8a0b563afc85555780924d3e728cac3c18ded 100644
--- a/modules/mol/alg/pymod/qsscore.py
+++ b/modules/mol/alg/pymod/qsscore.py
@@ -246,7 +246,7 @@ class QSScorer:
chain_mapper = ChainMapper(ent_1)
mapping_result = chain_mapper.GetlDDTMapping(ent_2)
qs_scorer = QSScorer.FromMappingResult(mapping_result)
- score_result = qs_scorer.GetQSScore(mapping_result.mapping)
+ score_result = qs_scorer.Score(mapping_result.mapping)
print("score:", score_result.QS_global)
QS-score computation in :func:`QSScorer.Score` implements caching.
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 3bb9a762ad78327339fc7cfe1dd7373627ab7213..97423299d0702509af5fc292a46f651b34ebb089 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -130,11 +130,29 @@ class Scorer:
molck_settings = None, naive_chain_mapping_thresh=12,
cad_score_exec = None, custom_mapping=None):
- model = model.Select("peptide=True or nucleotide=True")
- self._model = mol.CreateEntityFromView(model, False)
+ if isinstance(model, mol.EntityView):
+ model = mol.CreateEntityFromView(model, False)
+ else:
+ model = model.Copy()
+
+ if isinstance(target, mol.EntityView):
+ target = mol.CreateEntityFromView(target, False)
+ else:
+ target = target.Copy()
- target = target.Select("peptide=True or nucleotide=True")
- self._target = mol.CreateEntityFromView(target, False)
+ if molck_settings is None:
+ molck_settings = MolckSettings(rm_unk_atoms=True,
+ rm_non_std=False,
+ rm_hyd_atoms=True,
+ rm_oxt_atoms=True,
+ rm_zero_occ_atoms=False,
+ colored=False,
+ map_nonstd_res=True,
+ assign_elem=True)
+ Molck(model, conop.GetDefaultLib(), molck_settings)
+ Molck(target, conop.GetDefaultLib(), molck_settings)
+ self._model = model.Select("peptide=True or nucleotide=True")
+ self._target = target.Select("peptide=True or nucleotide=True")
# catch models which have empty chain names
for ch in self._model.chains:
@@ -174,17 +192,6 @@ class Scorer:
"must be strictly increasing if "
"resnum_alignments are enabled")
- if molck_settings is None:
- molck_settings = MolckSettings(rm_unk_atoms=True,
- rm_non_std=False,
- rm_hyd_atoms=True,
- rm_oxt_atoms=True,
- rm_zero_occ_atoms=False,
- colored=False,
- map_nonstd_res=True,
- assign_elem=True)
- Molck(self._model, conop.GetDefaultLib(), molck_settings)
- Molck(self._target, conop.GetDefaultLib(), molck_settings)
self.resnum_alignments = resnum_alignments
self.naive_chain_mapping_thresh = naive_chain_mapping_thresh
self.cad_score_exec = cad_score_exec
@@ -1095,11 +1102,17 @@ class Scorer:
# - the two above including nonmapped_interfaces => set DockQ to 0.0
scores = np.array(self._dockq_scores)
weights = np.array(self._native_contacts)
- self._dockq_ave = np.mean(scores)
+ if len(scores) > 0:
+ self._dockq_ave = np.mean(scores)
+ else:
+ self._dockq_ave = 0.0
self._dockq_wave = np.sum(np.multiply(weights/np.sum(weights), scores))
scores = np.append(scores, [0.0]*len(self._nonmapped_interfaces))
weights = np.append(weights, self._nonmapped_interfaces_contacts)
- self._dockq_ave_full = np.mean(scores)
+ if len(scores) > 0:
+ self._dockq_ave_full = np.mean(scores)
+ else:
+ self._dockq_ave_full = 0.0
self._dockq_wave_full = np.sum(np.multiply(weights/np.sum(weights),
scores))
diff --git a/modules/mol/alg/tests/test_chain_mapping.py b/modules/mol/alg/tests/test_chain_mapping.py
index 36a633b09479e89aa81297cfb45326b4262fea69..8c8846aba8a3de61c6a52991c33041186b00219e 100644
--- a/modules/mol/alg/tests/test_chain_mapping.py
+++ b/modules/mol/alg/tests/test_chain_mapping.py
@@ -353,6 +353,13 @@ class TestChainMapper(unittest.TestCase):
aln.GetSequence(1).GetString())
+ def test_misc(self):
+
+ # check for triggered error when no chain fulfills length threshold
+ ref = _LoadFile("3l1p.1.pdb").Select("cname=A and rnum<8")
+ self.assertRaises(Exception, ChainMapper, ref)
+
+
if __name__ == "__main__":
from ost import testutils
if testutils.SetDefaultCompoundLib():
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index 79b80751be3bc3767b8b5901fb3f2b76221af275..b23de7b9c49bac4af17fe06781d23fd601ba59ca 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -301,38 +301,42 @@ class TestLigandScoring(unittest.TestCase):
self.assertFalse(expected_keys.symmetric_difference(sc.lddt_pli_details.keys()))
# rmsd
- self.assertAlmostEqual(sc.rmsd["J"][(1, "\x00")], 0.8016608357429504, 5)
- self.assertAlmostEqual(sc.rmsd["F"][(1, "\x00")], 0.9286373257637024, 5)
+ self.assertAlmostEqual(sc.rmsd["J"][mol.ResNum(1)], 0.8016608357429504, 5)
+ self.assertAlmostEqual(sc.rmsd["F"][mol.ResNum(1)], 0.9286373257637024, 5)
# rmsd_details
- self.assertEqual(sc.rmsd_details["J"][(1, "\x00")]["chain_mapping"], {'F': 'D', 'C': 'C'})
- self.assertEqual(sc.rmsd_details["J"][(1, "\x00")]["bs_num_res"], 15)
- self.assertEqual(sc.rmsd_details["J"][(1, "\x00")]["bs_num_overlap_res"], 15)
- self.assertEqual(sc.rmsd_details["J"][(1, "\x00")]["target_ligand"].qualified_name, 'I.G3D1')
- self.assertEqual(sc.rmsd_details["J"][(1, "\x00")]["model_ligand"].qualified_name, 'J.G3D1')
- self.assertEqual(sc.rmsd_details["F"][(1, "\x00")]["chain_mapping"], {'B': 'B', 'G': 'A'})
- self.assertEqual(sc.rmsd_details["F"][(1, "\x00")]["bs_num_res"], 15)
- self.assertEqual(sc.rmsd_details["F"][(1, "\x00")]["bs_num_overlap_res"], 15)
- self.assertEqual(sc.rmsd_details["F"][(1, "\x00")]["target_ligand"].qualified_name, 'K.G3D1')
- self.assertEqual(sc.rmsd_details["F"][(1, "\x00")]["model_ligand"].qualified_name, 'F.G3D1')
+ self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["chain_mapping"], {'F': 'D', 'C': 'C'})
+ self.assertEqual(len(sc.rmsd_details["J"][mol.ResNum(1)]["bs_ref_res"]), 15)
+ self.assertEqual(len(sc.rmsd_details["J"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+ self.assertEqual(len(sc.rmsd_details["J"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
+ self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["target_ligand"].qualified_name, 'I.G3D1')
+ self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["model_ligand"].qualified_name, 'J.G3D1')
+ self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["chain_mapping"], {'B': 'B', 'G': 'A'})
+ self.assertEqual(len(sc.rmsd_details["F"][mol.ResNum(1)]["bs_ref_res"]), 15)
+ self.assertEqual(len(sc.rmsd_details["F"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+ self.assertEqual(len(sc.rmsd_details["F"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
+ self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["target_ligand"].qualified_name, 'K.G3D1')
+ self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["model_ligand"].qualified_name, 'F.G3D1')
# lddt_pli
- self.assertAlmostEqual(sc.lddt_pli["J"][(1, "\x00")], 0.9127105666156202, 5)
- self.assertAlmostEqual(sc.lddt_pli["F"][(1, "\x00")], 0.915929203539823, 6)
+ self.assertAlmostEqual(sc.lddt_pli["J"][mol.ResNum(1)], 0.9127105666156202, 5)
+ self.assertAlmostEqual(sc.lddt_pli["F"][mol.ResNum(1)], 0.915929203539823, 6)
# lddt_pli_details
- self.assertAlmostEqual(sc.lddt_pli_details["J"][(1, "\x00")]["rmsd"], 0.8016608357429504, 4)
- self.assertEqual(sc.lddt_pli_details["J"][(1, "\x00")]["lddt_pli_n_contacts"], 5224)
- self.assertEqual(sc.lddt_pli_details["J"][(1, "\x00")]["chain_mapping"], {'F': 'D', 'C': 'C'})
- self.assertEqual(sc.lddt_pli_details["J"][(1, "\x00")]["bs_num_res"], 15)
- self.assertEqual(sc.lddt_pli_details["J"][(1, "\x00")]["bs_num_overlap_res"], 15)
- self.assertEqual(sc.lddt_pli_details["J"][(1, "\x00")]["target_ligand"].qualified_name, 'I.G3D1')
- self.assertEqual(sc.lddt_pli_details["J"][(1, "\x00")]["model_ligand"].qualified_name, 'J.G3D1')
- self.assertAlmostEqual(sc.lddt_pli_details["F"][(1, "\x00")]["rmsd"], 0.9286373257637024, 4)
- self.assertEqual(sc.lddt_pli_details["F"][(1, "\x00")]["lddt_pli_n_contacts"], 5424)
- self.assertEqual(sc.lddt_pli_details["F"][(1, "\x00")]["chain_mapping"], {'B': 'B', 'G': 'A'})
- self.assertEqual(sc.lddt_pli_details["F"][(1, "\x00")]["bs_num_res"], 15)
- self.assertEqual(sc.lddt_pli_details["F"][(1, "\x00")]["bs_num_overlap_res"], 15)
- self.assertEqual(sc.lddt_pli_details["F"][(1, "\x00")]["target_ligand"].qualified_name, 'K.G3D1')
- self.assertEqual(sc.lddt_pli_details["F"][(1, "\x00")]["model_ligand"].qualified_name, 'F.G3D1')
+ self.assertAlmostEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["rmsd"], 0.8016608357429504, 4)
+ self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["lddt_pli_n_contacts"], 5224)
+ self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["chain_mapping"], {'F': 'D', 'C': 'C'})
+ self.assertEqual(len(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_ref_res"]), 15)
+ self.assertEqual(len(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+ self.assertEqual(len(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
+ self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["target_ligand"].qualified_name, 'I.G3D1')
+ self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["model_ligand"].qualified_name, 'J.G3D1')
+ self.assertAlmostEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["rmsd"], 0.9286373257637024, 4)
+ self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["lddt_pli_n_contacts"], 5424)
+ self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["chain_mapping"], {'B': 'B', 'G': 'A'})
+ self.assertEqual(len(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_ref_res"]), 15)
+ self.assertEqual(len(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+ self.assertEqual(len(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
+ self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["target_ligand"].qualified_name, 'K.G3D1')
+ self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["model_ligand"].qualified_name, 'F.G3D1')
if __name__ == "__main__":
diff --git a/modules/mol/alg/tests/testfiles/1r8q.pdb.gz b/modules/mol/alg/tests/testfiles/1r8q.pdb.gz
deleted file mode 100644
index edbba7c0f35863c02bd6164a37dbb84cce18ee63..0000000000000000000000000000000000000000
Binary files a/modules/mol/alg/tests/testfiles/1r8q.pdb.gz and /dev/null differ
diff --git a/modules/mol/alg/tests/testfiles/P84080_model_01.cif.gz b/modules/mol/alg/tests/testfiles/P84080_model_01.cif.gz
deleted file mode 100644
index aca6c9281a87783863416428f163ba10877a026f..0000000000000000000000000000000000000000
Binary files a/modules/mol/alg/tests/testfiles/P84080_model_01.cif.gz and /dev/null differ
diff --git a/modules/mol/alg/tests/testfiles/P84080_model_01.pdb b/modules/mol/alg/tests/testfiles/P84080_model_01.pdb
deleted file mode 100644
index fed46921409e789028da6f49b368c677ddce544d..0000000000000000000000000000000000000000
--- a/modules/mol/alg/tests/testfiles/P84080_model_01.pdb
+++ /dev/null
@@ -1,3200 +0,0 @@
-TITLE SWISS-MODEL SERVER (https://swissmodel.expasy.org)
-TITLE 2 ARF1_BOVIN P84080 ADP-ribosylation factor 1
-EXPDTA THEORETICAL MODEL (SWISS-MODEL SERVER)
-AUTHOR SWISS-MODEL SERVER (SEE REFERENCE IN JRNL Records)
-REVDAT 1 23-DEC-22 1MOD 1 13:09
-JRNL AUTH A.WATERHOUSE,M.BERTONI,S.BIENERT,G.STUDER,G.TAURIELLO,
-JRNL AUTH 2 R.GUMIENNY,F.T.HEER,T.A.P.DE BEER,C.REMPFER,L.BORDOLI,
-JRNL AUTH 3 R.LEPORE,T.SCHWEDE
-JRNL TITL SWISS-MODEL: HOMOLOGY MODELLING OF PROTEIN STRUCTURES AND
-JRNL TITL 2 COMPLEXES
-JRNL REF NUCLEIC.ACIDS.RES.. V. 46 W296 2018
-JRNL PMID 29788355
-JRNL DOI 10.1093/nar/gky427
-REMARK 1
-REMARK 1 REFERENCE 1
-REMARK 1 AUTH S.BIENERT,A.WATERHOUSE,T.A.P.DE BEER,G.TAURIELLO,G.STUDER,
-REMARK 1 AUTH 2 L.BORDOLI,T.SCHWEDE
-REMARK 1 TITL THE SWISS-MODEL REPOSITORY - NEW FEATURES AND FUNCTIONALITY
-REMARK 1 REF NUCLEIC.ACIDS.RES.. V. 45 2017
-REMARK 1 REFN ISSN 0305-1048
-REMARK 1 PMID 27899672
-REMARK 1 DOI 10.1093/nar/gkw1132
-REMARK 1
-REMARK 1 REFERENCE 2
-REMARK 1 AUTH N.GUEX,M.C.PEITSCH,T.SCHWEDE
-REMARK 1 TITL AUTOMATED COMPARATIVE PROTEIN STRUCTURE MODELING WITH
-REMARK 1 TITL 2 SWISS-MODEL AND SWISS-PDBVIEWER: A HISTORICAL PERSPECTIVE
-REMARK 1 REF ELECTROPHORESIS V. 30 2009
-REMARK 1 REFN ISSN 0173-0835
-REMARK 1 PMID 19517507
-REMARK 1 DOI 10.1002/elps.200900140
-REMARK 1
-REMARK 1 REFERENCE 3
-REMARK 1 AUTH G.STUDER,G.TAURIELLO,S.BIENERT,M.BIASINI,N.JOHNER,T.SCHWEDE
-REMARK 1 TITL PROMOD3 - A VERSATILE HOMOLOGY MODELLING TOOLBOX
-REMARK 1 REF PLOS COMP. BIOL. V. 17 2021
-REMARK 1 REFN ISSN
-REMARK 1 PMID 33507980
-REMARK 1 DOI https://doi.org/10.1371/journal.pcbi.1008667
-REMARK 1
-REMARK 1 REFERENCE 4
-REMARK 1 AUTH G.STUDER,C.REMPFER,A.WATERHOUSE,R.GUMIENNY,J.HAAS,T.SCHWEDE
-REMARK 1 TITL QMEANDISCO - DISTANCE CONSTRAINTS APPLIED ON MODEL QUALITY
-REMARK 1 TITL 2 ESTIMATION
-REMARK 1 REF BIOINFORMATICS V. 36 2020
-REMARK 1 REFN ISSN
-REMARK 1 PMID 31697312
-REMARK 1 DOI https://doi.org/10.1093/bioinformatics/btz828
-REMARK 1
-REMARK 1 REFERENCE 5
-REMARK 1 AUTH P.BENKERT,M.BIASINI,T.SCHWEDE
-REMARK 1 TITL TOWARD THE ESTIMATION OF THE ABSOLUTE QUALITY OF INDIVIDUAL
-REMARK 1 TITL 2 PROTEIN STRUCTURE MODELS
-REMARK 1 REF BIOINFORMATICS V. 27 2011
-REMARK 1 REFN ISSN 1367-4803
-REMARK 1 PMID 21134891
-REMARK 1 DOI 10.1093/bioinformatics/btq662
-REMARK 1
-REMARK 1 REFERENCE 6
-REMARK 1 AUTH M.BERTONI,F.KIEFER,M.BIASINI,L.BORDOLI,T.SCHWEDE
-REMARK 1 TITL MODELING PROTEIN QUATERNARY STRUCTURE OF HOMO- AND
-REMARK 1 TITL 2 HETERO-OLIGOMERS BEYOND BINARY INTERACTIONS BY HOMOLOGY
-REMARK 1 REF SCI.REP. V. 7 2017
-REMARK 1 REFN ISSN
-REMARK 1 PMID 28874689
-REMARK 1 DOI 10.1038/s41598-017-09654-8
-REMARK 1
-REMARK 1 DISCLAIMER
-REMARK 1 The SWISS-MODEL SERVER produces theoretical models for proteins.
-REMARK 1 The results of any theoretical modelling procedure is
-REMARK 1 NON-EXPERIMENTAL and MUST be considered with care. These models may
-REMARK 1 contain significant errors. This is especially true for automated
-REMARK 1 modeling since there is no human intervention during model
-REMARK 1 building. Please read the header section and the logfile carefully
-REMARK 1 to know what templates and alignments were used during the model
-REMARK 1 building process. All information by the SWISS-MODEL SERVER is
-REMARK 1 provided "AS-IS", without any warranty, expressed or implied.
-REMARK 2
-REMARK 2 COPYRIGHT NOTICE
-REMARK 2 This SWISS-MODEL protein model is copyright. It is produced by the
-REMARK 2 SWISS-MODEL server, developed by the Computational Structural
-REMARK 2 Biology Group at the SIB Swiss Institute of Bioinformatics at the
-REMARK 2 Biozentrum, University of Basel (https://swissmodel.expasy.org). This
-REMARK 2 model is licensed under the CC BY-SA 4.0 Creative Commons
-REMARK 2 Attribution-ShareAlike 4.0 International License
-REMARK 2 (https://creativecommons.org/licenses/by-sa/4.0/legalcode), i.e. you
-REMARK 2 can copy and redistribute the model in any medium or format,
-REMARK 2 transform and build upon the model for any purpose, even
-REMARK 2 commercially, under the following terms:
-REMARK 2 Attribution - You must give appropriate credit, provide a link to
-REMARK 2 the license, and indicate if changes were made. You may do so in any
-REMARK 2 reasonable manner, but not in any way that suggests the licensor
-REMARK 2 endorses you or your use. When you publish, patent or distribute
-REMARK 2 results that were fully or partially based on the model, please cite
-REMARK 2 the corresponding papers mentioned under JRNL.
-REMARK 2 ShareAlike - If you remix, transform, or build upon the material,
-REMARK 2 you must distribute your contributions under the same license as the
-REMARK 2 original.
-REMARK 2 No additional restrictions - you may not apply legal terms or
-REMARK 2 technological measures that legally restrict others from doing
-REMARK 2 anything the license permits.
-REMARK 2 Find a human-readable summary of (and not a substitute for) the
-REMARK 2 CC BY-SA 4.0 license at this link:
-REMARK 2 https://creativecommons.org/licenses/by-sa/4.0/
-REMARK 3
-REMARK 3 MODEL INFORMATION
-REMARK 3 ENGIN PROMOD3
-REMARK 3 VERSN 3.2.1
-REMARK 3 OSTAT homo-dimer
-REMARK 3 OSRSN PREDICTION
-REMARK 3 QSPRD 0.674
-REMARK 3 GMQE 0.81
-REMARK 3 QMNV 4.3.0
-REMARK 3 QMNDG 0.78
-REMARK 3 MODT FALSE
-REMARK 3
-REMARK 3 MODEL LIGAND 1
-REMARK 3 NAME GDP
-REMARK 3 BIND A.25
-REMARK 3 BIND 2 A.26
-REMARK 3 BIND 3 A.27
-REMARK 3 BIND 4 A.28
-REMARK 3 BIND 5 A.29
-REMARK 3 BIND 6 A.30
-REMARK 3 BIND 7 A.31
-REMARK 3 BIND 8 A.32
-REMARK 3 BIND 9 A.67
-REMARK 3 BIND 10 A.126
-REMARK 3 BIND 11 A.127
-REMARK 3 BIND 12 A.129
-REMARK 3 BIND 13 A.130
-REMARK 3 BIND 14 A.159
-REMARK 3 BIND 15 A.160
-REMARK 3 BIND 16 A.161
-REMARK 3 BIND 17 B.50
-REMARK 3 BIND 18 B.52
-REMARK 3 BIND 19 _.3
-REMARK 3
-REMARK 3 MODEL LIGAND 2
-REMARK 3 NAME GDP
-REMARK 3 BIND A.49
-REMARK 3 BIND 2 A.50
-REMARK 3 BIND 3 A.52
-REMARK 3 BIND 4 B.25
-REMARK 3 BIND 5 B.26
-REMARK 3 BIND 6 B.27
-REMARK 3 BIND 7 B.28
-REMARK 3 BIND 8 B.29
-REMARK 3 BIND 9 B.30
-REMARK 3 BIND 10 B.31
-REMARK 3 BIND 11 B.32
-REMARK 3 BIND 12 B.67
-REMARK 3 BIND 13 B.126
-REMARK 3 BIND 14 B.127
-REMARK 3 BIND 15 B.129
-REMARK 3 BIND 16 B.130
-REMARK 3 BIND 17 B.159
-REMARK 3 BIND 18 B.160
-REMARK 3 BIND 19 B.161
-REMARK 3 BIND 20 _.4
-REMARK 3
-REMARK 3 TEMPLATE 1
-REMARK 3 PDBID 1rrg
-REMARK 3 CHAIN A
-REMARK 3 MMCIF A
-REMARK 3 PDBV 2022-12-09
-REMARK 3 SMTLE 1rrg.1.A
-REMARK 3 SMTLV 2022-12-14
-REMARK 3 MTHD X-RAY DIFFRACTION 2.40 A
-REMARK 3 FOUND BLAST
-REMARK 3 GMQE 0.79
-REMARK 3 SIM 0.61
-REMARK 3 SID 100.00
-REMARK 3 OSTAT homo-dimer
-REMARK 3 LIGND MG
-REMARK 3 LIGND 2 MG
-REMARK 3 LIGND 3 GDP
-REMARK 3 LIGND 4 GDP
-REMARK 3 ALN A TRG MGNIFANLFKGLFGKKEMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEY
-REMARK 3 ALN A TRG KNISFTVWDVGGQDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDEL
-REMARK 3 ALN A TRG RDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLS
-REMARK 3 ALN A TRG NQLRNQK
-REMARK 3 ALN A TPL MGNIFANLFKGLFGKKEMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEY
-REMARK 3 ALN A TPL KNISFTVWDVGGQDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDEL
-REMARK 3 ALN A TPL RDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLS
-REMARK 3 ALN A TPL NQLRNQK
-REMARK 3 ALN A OFF 0
-ATOM 1 N GLY A 2 5.655 -13.366 3.476 1.00 0.70 N
-ATOM 2 CA GLY A 2 5.873 -14.741 2.914 1.00 0.70 C
-ATOM 3 C GLY A 2 7.261 -15.242 3.137 1.00 0.70 C
-ATOM 4 O GLY A 2 7.890 -14.893 4.127 1.00 0.70 O
-ATOM 5 N ASN A 3 7.800 -16.020 2.177 1.00 0.79 N
-ATOM 6 CA ASN A 3 9.063 -16.728 2.326 1.00 0.79 C
-ATOM 7 C ASN A 3 10.278 -15.856 2.659 1.00 0.79 C
-ATOM 8 O ASN A 3 11.160 -16.275 3.396 1.00 0.79 O
-ATOM 9 CB ASN A 3 9.321 -17.644 1.101 1.00 0.79 C
-ATOM 10 CG ASN A 3 10.473 -18.610 1.374 1.00 0.79 C
-ATOM 11 OD1 ASN A 3 10.402 -19.416 2.305 1.00 0.79 O
-ATOM 12 ND2 ASN A 3 11.547 -18.529 0.566 1.00 0.79 N
-ATOM 13 N ILE A 4 10.356 -14.601 2.178 1.00 0.83 N
-ATOM 14 CA ILE A 4 11.482 -13.727 2.509 1.00 0.83 C
-ATOM 15 C ILE A 4 11.652 -13.488 4.014 1.00 0.83 C
-ATOM 16 O ILE A 4 12.755 -13.539 4.550 1.00 0.83 O
-ATOM 17 CB ILE A 4 11.471 -12.422 1.723 1.00 0.83 C
-ATOM 18 CG1 ILE A 4 10.258 -11.516 2.021 1.00 0.83 C
-ATOM 19 CG2 ILE A 4 11.530 -12.794 0.228 1.00 0.83 C
-ATOM 20 CD1 ILE A 4 10.400 -10.121 1.407 1.00 0.83 C
-ATOM 21 N PHE A 5 10.546 -13.307 4.759 1.00 0.83 N
-ATOM 22 CA PHE A 5 10.540 -13.277 6.208 1.00 0.83 C
-ATOM 23 C PHE A 5 10.836 -14.636 6.841 1.00 0.83 C
-ATOM 24 O PHE A 5 11.558 -14.744 7.828 1.00 0.83 O
-ATOM 25 CB PHE A 5 9.199 -12.711 6.735 1.00 0.83 C
-ATOM 26 CG PHE A 5 8.867 -11.399 6.068 1.00 0.83 C
-ATOM 27 CD1 PHE A 5 9.519 -10.223 6.447 1.00 0.83 C
-ATOM 28 CD2 PHE A 5 7.901 -11.334 5.053 1.00 0.83 C
-ATOM 29 CE1 PHE A 5 9.212 -9.007 5.825 1.00 0.83 C
-ATOM 30 CE2 PHE A 5 7.603 -10.125 4.404 1.00 0.83 C
-ATOM 31 CZ PHE A 5 8.265 -8.955 4.795 1.00 0.83 C
-ATOM 32 N ALA A 6 10.326 -15.735 6.255 1.00 0.81 N
-ATOM 33 CA ALA A 6 10.623 -17.089 6.688 1.00 0.81 C
-ATOM 34 C ALA A 6 12.112 -17.424 6.667 1.00 0.81 C
-ATOM 35 O ALA A 6 12.635 -17.985 7.633 1.00 0.81 O
-ATOM 36 CB ALA A 6 9.848 -18.090 5.814 1.00 0.81 C
-ATOM 37 N ASN A 7 12.823 -17.012 5.595 1.00 0.80 N
-ATOM 38 CA ASN A 7 14.268 -17.054 5.463 1.00 0.80 C
-ATOM 39 C ASN A 7 14.978 -16.224 6.512 1.00 0.80 C
-ATOM 40 O ASN A 7 15.941 -16.689 7.120 1.00 0.80 O
-ATOM 41 CB ASN A 7 14.713 -16.491 4.092 1.00 0.80 C
-ATOM 42 CG ASN A 7 14.325 -17.417 2.952 1.00 0.80 C
-ATOM 43 OD1 ASN A 7 14.094 -18.620 3.100 1.00 0.80 O
-ATOM 44 ND2 ASN A 7 14.285 -16.835 1.734 1.00 0.80 N
-ATOM 45 N LEU A 8 14.505 -14.987 6.791 1.00 0.80 N
-ATOM 46 CA LEU A 8 15.157 -14.077 7.718 1.00 0.80 C
-ATOM 47 C LEU A 8 15.346 -14.696 9.087 1.00 0.80 C
-ATOM 48 O LEU A 8 16.441 -14.715 9.658 1.00 0.80 O
-ATOM 49 CB LEU A 8 14.281 -12.808 7.919 1.00 0.80 C
-ATOM 50 CG LEU A 8 14.648 -11.601 7.051 1.00 0.80 C
-ATOM 51 CD1 LEU A 8 13.665 -10.454 7.332 1.00 0.80 C
-ATOM 52 CD2 LEU A 8 16.075 -11.143 7.346 1.00 0.80 C
-ATOM 53 N PHE A 9 14.260 -15.284 9.601 1.00 0.81 N
-ATOM 54 CA PHE A 9 14.204 -15.854 10.921 1.00 0.81 C
-ATOM 55 C PHE A 9 14.754 -17.273 10.952 1.00 0.81 C
-ATOM 56 O PHE A 9 15.008 -17.828 12.015 1.00 0.81 O
-ATOM 57 CB PHE A 9 12.734 -15.793 11.414 1.00 0.81 C
-ATOM 58 CG PHE A 9 12.334 -14.359 11.680 1.00 0.81 C
-ATOM 59 CD1 PHE A 9 12.877 -13.649 12.764 1.00 0.81 C
-ATOM 60 CD2 PHE A 9 11.452 -13.686 10.821 1.00 0.81 C
-ATOM 61 CE1 PHE A 9 12.655 -12.273 12.909 1.00 0.81 C
-ATOM 62 CE2 PHE A 9 11.213 -12.315 10.961 1.00 0.81 C
-ATOM 63 CZ PHE A 9 11.842 -11.601 11.988 1.00 0.81 C
-ATOM 64 N LYS A 10 15.038 -17.878 9.779 1.00 0.76 N
-ATOM 65 CA LYS A 10 15.480 -19.258 9.654 1.00 0.76 C
-ATOM 66 C LYS A 10 16.788 -19.596 10.369 1.00 0.76 C
-ATOM 67 O LYS A 10 16.998 -20.703 10.858 1.00 0.76 O
-ATOM 68 CB LYS A 10 15.530 -19.725 8.177 1.00 0.76 C
-ATOM 69 CG LYS A 10 15.403 -21.253 8.019 1.00 0.76 C
-ATOM 70 CD LYS A 10 15.593 -21.762 6.583 1.00 0.76 C
-ATOM 71 CE LYS A 10 17.034 -22.148 6.236 1.00 0.76 C
-ATOM 72 NZ LYS A 10 17.424 -23.405 6.923 1.00 0.76 N
-ATOM 73 N GLY A 11 17.709 -18.618 10.451 1.00 0.76 N
-ATOM 74 CA GLY A 11 18.964 -18.727 11.196 1.00 0.76 C
-ATOM 75 C GLY A 11 18.881 -18.304 12.634 1.00 0.76 C
-ATOM 76 O GLY A 11 19.900 -18.137 13.293 1.00 0.76 O
-ATOM 77 N LEU A 12 17.670 -18.050 13.146 1.00 0.78 N
-ATOM 78 CA LEU A 12 17.452 -17.805 14.564 1.00 0.78 C
-ATOM 79 C LEU A 12 16.867 -19.055 15.194 1.00 0.78 C
-ATOM 80 O LEU A 12 16.630 -19.109 16.402 1.00 0.78 O
-ATOM 81 CB LEU A 12 16.464 -16.628 14.800 1.00 0.78 C
-ATOM 82 CG LEU A 12 17.092 -15.222 14.857 1.00 0.78 C
-ATOM 83 CD1 LEU A 12 17.975 -14.907 13.655 1.00 0.78 C
-ATOM 84 CD2 LEU A 12 16.008 -14.143 14.920 1.00 0.78 C
-ATOM 85 N PHE A 13 16.632 -20.100 14.382 1.00 0.80 N
-ATOM 86 CA PHE A 13 16.080 -21.362 14.817 1.00 0.80 C
-ATOM 87 C PHE A 13 16.993 -22.201 15.700 1.00 0.80 C
-ATOM 88 O PHE A 13 18.217 -22.164 15.605 1.00 0.80 O
-ATOM 89 CB PHE A 13 15.580 -22.217 13.621 1.00 0.80 C
-ATOM 90 CG PHE A 13 14.476 -21.584 12.808 1.00 0.80 C
-ATOM 91 CD1 PHE A 13 13.695 -20.501 13.259 1.00 0.80 C
-ATOM 92 CD2 PHE A 13 14.200 -22.130 11.540 1.00 0.80 C
-ATOM 93 CE1 PHE A 13 12.685 -19.963 12.461 1.00 0.80 C
-ATOM 94 CE2 PHE A 13 13.180 -21.599 10.742 1.00 0.80 C
-ATOM 95 CZ PHE A 13 12.429 -20.523 11.211 1.00 0.80 C
-ATOM 96 N GLY A 14 16.389 -22.995 16.606 1.00 0.73 N
-ATOM 97 CA GLY A 14 17.113 -23.901 17.485 1.00 0.73 C
-ATOM 98 C GLY A 14 16.263 -24.267 18.658 1.00 0.73 C
-ATOM 99 O GLY A 14 15.200 -23.694 18.867 1.00 0.73 O
-ATOM 100 N LYS A 15 16.701 -25.237 19.487 1.00 0.60 N
-ATOM 101 CA LYS A 15 16.063 -25.464 20.772 1.00 0.60 C
-ATOM 102 C LYS A 15 16.285 -24.279 21.713 1.00 0.60 C
-ATOM 103 O LYS A 15 17.375 -24.089 22.249 1.00 0.60 O
-ATOM 104 CB LYS A 15 16.518 -26.804 21.420 1.00 0.60 C
-ATOM 105 CG LYS A 15 16.199 -26.914 22.927 1.00 0.60 C
-ATOM 106 CD LYS A 15 15.889 -28.330 23.444 1.00 0.60 C
-ATOM 107 CE LYS A 15 17.053 -29.328 23.469 1.00 0.60 C
-ATOM 108 NZ LYS A 15 18.120 -28.892 24.402 1.00 0.60 N
-ATOM 109 N LYS A 16 15.222 -23.476 21.904 1.00 0.65 N
-ATOM 110 CA LYS A 16 15.172 -22.258 22.688 1.00 0.65 C
-ATOM 111 C LYS A 16 13.867 -21.599 22.310 1.00 0.65 C
-ATOM 112 O LYS A 16 13.621 -21.341 21.140 1.00 0.65 O
-ATOM 113 CB LYS A 16 16.329 -21.238 22.438 1.00 0.65 C
-ATOM 114 CG LYS A 16 16.549 -20.855 20.963 1.00 0.65 C
-ATOM 115 CD LYS A 16 17.723 -19.894 20.743 1.00 0.65 C
-ATOM 116 CE LYS A 16 17.942 -19.604 19.256 1.00 0.65 C
-ATOM 117 NZ LYS A 16 19.057 -18.652 19.053 1.00 0.65 N
-ATOM 118 N GLU A 17 12.974 -21.316 23.271 1.00 0.65 N
-ATOM 119 CA GLU A 17 11.770 -20.573 22.932 1.00 0.65 C
-ATOM 120 C GLU A 17 12.087 -19.093 22.934 1.00 0.65 C
-ATOM 121 O GLU A 17 12.641 -18.572 23.899 1.00 0.65 O
-ATOM 122 CB GLU A 17 10.571 -20.911 23.854 1.00 0.65 C
-ATOM 123 CG GLU A 17 9.187 -20.583 23.231 1.00 0.65 C
-ATOM 124 CD GLU A 17 9.007 -21.200 21.843 1.00 0.65 C
-ATOM 125 OE1 GLU A 17 9.367 -22.394 21.682 1.00 0.65 O
-ATOM 126 OE2 GLU A 17 8.561 -20.460 20.930 1.00 0.65 O
-ATOM 127 N MET A 18 11.814 -18.395 21.819 1.00 0.67 N
-ATOM 128 CA MET A 18 12.103 -16.989 21.665 1.00 0.67 C
-ATOM 129 C MET A 18 10.822 -16.236 21.482 1.00 0.67 C
-ATOM 130 O MET A 18 9.910 -16.630 20.764 1.00 0.67 O
-ATOM 131 CB MET A 18 12.933 -16.587 20.414 1.00 0.67 C
-ATOM 132 CG MET A 18 14.313 -17.242 20.250 1.00 0.67 C
-ATOM 133 SD MET A 18 15.562 -16.210 19.388 1.00 0.67 S
-ATOM 134 CE MET A 18 14.563 -15.125 18.311 1.00 0.67 C
-ATOM 135 N ARG A 19 10.765 -15.055 22.090 1.00 0.70 N
-ATOM 136 CA ARG A 19 9.637 -14.183 21.975 1.00 0.70 C
-ATOM 137 C ARG A 19 10.093 -12.877 21.367 1.00 0.70 C
-ATOM 138 O ARG A 19 11.103 -12.287 21.752 1.00 0.70 O
-ATOM 139 CB ARG A 19 9.061 -14.004 23.386 1.00 0.70 C
-ATOM 140 CG ARG A 19 8.006 -12.910 23.600 1.00 0.70 C
-ATOM 141 CD ARG A 19 6.591 -13.457 23.662 1.00 0.70 C
-ATOM 142 NE ARG A 19 6.505 -14.355 24.857 1.00 0.70 N
-ATOM 143 CZ ARG A 19 5.823 -15.509 24.871 1.00 0.70 C
-ATOM 144 NH1 ARG A 19 4.988 -15.842 23.890 1.00 0.70 N
-ATOM 145 NH2 ARG A 19 5.954 -16.317 25.921 1.00 0.70 N
-ATOM 146 N ILE A 20 9.327 -12.395 20.377 1.00 0.85 N
-ATOM 147 CA ILE A 20 9.468 -11.066 19.829 1.00 0.85 C
-ATOM 148 C ILE A 20 8.163 -10.388 20.182 1.00 0.85 C
-ATOM 149 O ILE A 20 7.076 -10.837 19.824 1.00 0.85 O
-ATOM 150 CB ILE A 20 9.776 -11.073 18.336 1.00 0.85 C
-ATOM 151 CG1 ILE A 20 11.175 -11.704 18.124 1.00 0.85 C
-ATOM 152 CG2 ILE A 20 9.727 -9.639 17.766 1.00 0.85 C
-ATOM 153 CD1 ILE A 20 11.447 -12.125 16.680 1.00 0.85 C
-ATOM 154 N LEU A 21 8.239 -9.310 20.981 1.00 0.86 N
-ATOM 155 CA LEU A 21 7.065 -8.592 21.431 1.00 0.86 C
-ATOM 156 C LEU A 21 6.803 -7.465 20.465 1.00 0.86 C
-ATOM 157 O LEU A 21 7.700 -6.685 20.183 1.00 0.86 O
-ATOM 158 CB LEU A 21 7.303 -7.981 22.840 1.00 0.86 C
-ATOM 159 CG LEU A 21 6.392 -8.510 23.958 1.00 0.86 C
-ATOM 160 CD1 LEU A 21 6.809 -7.913 25.309 1.00 0.86 C
-ATOM 161 CD2 LEU A 21 4.928 -8.158 23.695 1.00 0.86 C
-ATOM 162 N MET A 22 5.580 -7.321 19.941 1.00 0.86 N
-ATOM 163 CA MET A 22 5.259 -6.173 19.124 1.00 0.86 C
-ATOM 164 C MET A 22 4.094 -5.442 19.749 1.00 0.86 C
-ATOM 165 O MET A 22 2.952 -5.891 19.758 1.00 0.86 O
-ATOM 166 CB MET A 22 5.044 -6.570 17.651 1.00 0.86 C
-ATOM 167 CG MET A 22 4.524 -5.436 16.748 1.00 0.86 C
-ATOM 168 SD MET A 22 4.730 -5.777 14.972 1.00 0.86 S
-ATOM 169 CE MET A 22 3.730 -7.293 14.873 1.00 0.86 C
-ATOM 170 N VAL A 23 4.383 -4.259 20.311 1.00 0.87 N
-ATOM 171 CA VAL A 23 3.416 -3.455 21.031 1.00 0.87 C
-ATOM 172 C VAL A 23 3.339 -2.099 20.364 1.00 0.87 C
-ATOM 173 O VAL A 23 4.022 -1.792 19.388 1.00 0.87 O
-ATOM 174 CB VAL A 23 3.719 -3.274 22.514 1.00 0.87 C
-ATOM 175 CG1 VAL A 23 3.708 -4.636 23.221 1.00 0.87 C
-ATOM 176 CG2 VAL A 23 5.065 -2.562 22.707 1.00 0.87 C
-ATOM 177 N GLY A 24 2.428 -1.250 20.852 1.00 0.88 N
-ATOM 178 CA GLY A 24 2.164 0.046 20.266 1.00 0.88 C
-ATOM 179 C GLY A 24 0.736 0.325 20.539 1.00 0.88 C
-ATOM 180 O GLY A 24 -0.023 -0.575 20.903 1.00 0.88 O
-ATOM 181 N LEU A 25 0.319 1.593 20.422 1.00 0.83 N
-ATOM 182 CA LEU A 25 -1.062 2.008 20.590 1.00 0.83 C
-ATOM 183 C LEU A 25 -2.035 1.219 19.713 1.00 0.83 C
-ATOM 184 O LEU A 25 -1.650 0.540 18.753 1.00 0.83 O
-ATOM 185 CB LEU A 25 -1.213 3.532 20.386 1.00 0.83 C
-ATOM 186 CG LEU A 25 -0.840 4.410 21.606 1.00 0.83 C
-ATOM 187 CD1 LEU A 25 0.486 4.077 22.299 1.00 0.83 C
-ATOM 188 CD2 LEU A 25 -0.805 5.876 21.187 1.00 0.83 C
-ATOM 189 N ASP A 26 -3.334 1.264 20.042 1.00 0.77 N
-ATOM 190 CA ASP A 26 -4.385 0.687 19.237 1.00 0.77 C
-ATOM 191 C ASP A 26 -4.405 1.303 17.836 1.00 0.77 C
-ATOM 192 O ASP A 26 -4.076 2.472 17.656 1.00 0.77 O
-ATOM 193 CB ASP A 26 -5.742 0.812 19.970 1.00 0.77 C
-ATOM 194 CG ASP A 26 -6.033 2.265 20.288 1.00 0.77 C
-ATOM 195 OD1 ASP A 26 -5.272 2.851 21.109 1.00 0.77 O
-ATOM 196 OD2 ASP A 26 -6.960 2.845 19.684 1.00 0.77 O
-ATOM 197 N ALA A 27 -4.683 0.485 16.799 1.00 0.81 N
-ATOM 198 CA ALA A 27 -4.734 0.929 15.414 1.00 0.81 C
-ATOM 199 C ALA A 27 -3.419 1.397 14.767 1.00 0.81 C
-ATOM 200 O ALA A 27 -3.405 1.868 13.626 1.00 0.81 O
-ATOM 201 CB ALA A 27 -5.818 2.007 15.247 1.00 0.81 C
-ATOM 202 N ALA A 28 -2.263 1.182 15.437 1.00 0.89 N
-ATOM 203 CA ALA A 28 -0.939 1.560 14.956 1.00 0.89 C
-ATOM 204 C ALA A 28 -0.464 0.745 13.754 1.00 0.89 C
-ATOM 205 O ALA A 28 0.432 1.140 13.012 1.00 0.89 O
-ATOM 206 CB ALA A 28 0.089 1.419 16.097 1.00 0.89 C
-ATOM 207 N GLY A 29 -1.100 -0.417 13.506 1.00 0.89 N
-ATOM 208 CA GLY A 29 -0.836 -1.259 12.344 1.00 0.89 C
-ATOM 209 C GLY A 29 -0.245 -2.599 12.668 1.00 0.89 C
-ATOM 210 O GLY A 29 0.163 -3.326 11.774 1.00 0.89 O
-ATOM 211 N LYS A 30 -0.217 -2.990 13.952 1.00 0.80 N
-ATOM 212 CA LYS A 30 0.367 -4.250 14.412 1.00 0.80 C
-ATOM 213 C LYS A 30 -0.208 -5.536 13.828 1.00 0.80 C
-ATOM 214 O LYS A 30 0.529 -6.400 13.358 1.00 0.80 O
-ATOM 215 CB LYS A 30 0.226 -4.351 15.948 1.00 0.80 C
-ATOM 216 CG LYS A 30 0.932 -3.214 16.685 1.00 0.80 C
-ATOM 217 CD LYS A 30 0.869 -3.307 18.213 1.00 0.80 C
-ATOM 218 CE LYS A 30 -0.536 -3.408 18.826 1.00 0.80 C
-ATOM 219 NZ LYS A 30 -1.366 -2.231 18.509 1.00 0.80 N
-ATOM 220 N THR A 31 -1.541 -5.686 13.792 1.00 0.78 N
-ATOM 221 CA THR A 31 -2.227 -6.819 13.164 1.00 0.78 C
-ATOM 222 C THR A 31 -1.970 -6.915 11.675 1.00 0.78 C
-ATOM 223 O THR A 31 -1.749 -7.984 11.106 1.00 0.78 O
-ATOM 224 CB THR A 31 -3.712 -6.730 13.396 1.00 0.78 C
-ATOM 225 OG1 THR A 31 -3.921 -6.383 14.759 1.00 0.78 O
-ATOM 226 CG2 THR A 31 -4.451 -8.026 13.015 1.00 0.78 C
-ATOM 227 N THR A 32 -1.941 -5.749 10.999 1.00 0.81 N
-ATOM 228 CA THR A 32 -1.579 -5.620 9.592 1.00 0.81 C
-ATOM 229 C THR A 32 -0.164 -6.080 9.297 1.00 0.81 C
-ATOM 230 O THR A 32 0.061 -6.806 8.330 1.00 0.81 O
-ATOM 231 CB THR A 32 -1.707 -4.190 9.072 1.00 0.81 C
-ATOM 232 OG1 THR A 32 -3.008 -3.686 9.325 1.00 0.81 O
-ATOM 233 CG2 THR A 32 -1.485 -4.121 7.554 1.00 0.81 C
-ATOM 234 N ILE A 33 0.823 -5.700 10.142 1.00 0.85 N
-ATOM 235 CA ILE A 33 2.201 -6.177 10.058 1.00 0.85 C
-ATOM 236 C ILE A 33 2.285 -7.682 10.248 1.00 0.85 C
-ATOM 237 O ILE A 33 2.886 -8.353 9.417 1.00 0.85 O
-ATOM 238 CB ILE A 33 3.139 -5.459 11.037 1.00 0.85 C
-ATOM 239 CG1 ILE A 33 3.227 -3.954 10.692 1.00 0.85 C
-ATOM 240 CG2 ILE A 33 4.554 -6.086 11.010 1.00 0.85 C
-ATOM 241 CD1 ILE A 33 4.005 -3.124 11.720 1.00 0.85 C
-ATOM 242 N LEU A 34 1.617 -8.274 11.267 1.00 0.81 N
-ATOM 243 CA LEU A 34 1.596 -9.723 11.471 1.00 0.81 C
-ATOM 244 C LEU A 34 1.044 -10.501 10.278 1.00 0.81 C
-ATOM 245 O LEU A 34 1.628 -11.485 9.820 1.00 0.81 O
-ATOM 246 CB LEU A 34 0.688 -10.103 12.680 1.00 0.81 C
-ATOM 247 CG LEU A 34 1.277 -10.003 14.098 1.00 0.81 C
-ATOM 248 CD1 LEU A 34 0.264 -10.570 15.107 1.00 0.81 C
-ATOM 249 CD2 LEU A 34 2.594 -10.773 14.230 1.00 0.81 C
-ATOM 250 N TYR A 35 -0.090 -10.051 9.714 1.00 0.77 N
-ATOM 251 CA TYR A 35 -0.711 -10.667 8.557 1.00 0.77 C
-ATOM 252 C TYR A 35 0.147 -10.583 7.297 1.00 0.77 C
-ATOM 253 O TYR A 35 0.183 -11.476 6.451 1.00 0.77 O
-ATOM 254 CB TYR A 35 -2.086 -9.988 8.346 1.00 0.77 C
-ATOM 255 CG TYR A 35 -2.939 -10.736 7.367 1.00 0.77 C
-ATOM 256 CD1 TYR A 35 -3.380 -12.038 7.655 1.00 0.77 C
-ATOM 257 CD2 TYR A 35 -3.302 -10.141 6.150 1.00 0.77 C
-ATOM 258 CE1 TYR A 35 -4.170 -12.737 6.732 1.00 0.77 C
-ATOM 259 CE2 TYR A 35 -4.091 -10.839 5.228 1.00 0.77 C
-ATOM 260 CZ TYR A 35 -4.526 -12.135 5.522 1.00 0.77 C
-ATOM 261 OH TYR A 35 -5.347 -12.820 4.611 1.00 0.77 O
-ATOM 262 N LYS A 36 0.877 -9.472 7.128 1.00 0.77 N
-ATOM 263 CA LYS A 36 1.814 -9.296 6.038 1.00 0.77 C
-ATOM 264 C LYS A 36 3.007 -10.233 6.024 1.00 0.77 C
-ATOM 265 O LYS A 36 3.431 -10.694 4.959 1.00 0.77 O
-ATOM 266 CB LYS A 36 2.326 -7.848 6.013 1.00 0.77 C
-ATOM 267 CG LYS A 36 1.309 -6.900 5.379 1.00 0.77 C
-ATOM 268 CD LYS A 36 1.313 -6.995 3.845 1.00 0.77 C
-ATOM 269 CE LYS A 36 -0.033 -6.684 3.192 1.00 0.77 C
-ATOM 270 NZ LYS A 36 -1.064 -7.625 3.697 1.00 0.77 N
-ATOM 271 N LEU A 37 3.567 -10.552 7.206 1.00 0.79 N
-ATOM 272 CA LEU A 37 4.683 -11.471 7.336 1.00 0.79 C
-ATOM 273 C LEU A 37 4.384 -12.860 6.803 1.00 0.79 C
-ATOM 274 O LEU A 37 5.226 -13.461 6.130 1.00 0.79 O
-ATOM 275 CB LEU A 37 5.143 -11.619 8.806 1.00 0.79 C
-ATOM 276 CG LEU A 37 5.523 -10.310 9.513 1.00 0.79 C
-ATOM 277 CD1 LEU A 37 6.019 -10.583 10.938 1.00 0.79 C
-ATOM 278 CD2 LEU A 37 6.549 -9.496 8.725 1.00 0.79 C
-ATOM 279 N LYS A 38 3.159 -13.374 7.050 1.00 0.73 N
-ATOM 280 CA LYS A 38 2.682 -14.670 6.580 1.00 0.73 C
-ATOM 281 C LYS A 38 3.535 -15.811 7.115 1.00 0.73 C
-ATOM 282 O LYS A 38 3.959 -16.702 6.385 1.00 0.73 O
-ATOM 283 CB LYS A 38 2.523 -14.778 5.036 1.00 0.73 C
-ATOM 284 CG LYS A 38 1.587 -13.734 4.403 1.00 0.73 C
-ATOM 285 CD LYS A 38 1.692 -13.696 2.866 1.00 0.73 C
-ATOM 286 CE LYS A 38 1.057 -12.442 2.253 1.00 0.73 C
-ATOM 287 NZ LYS A 38 1.275 -12.405 0.784 1.00 0.73 N
-ATOM 288 N LEU A 39 3.800 -15.765 8.432 1.00 0.73 N
-ATOM 289 CA LEU A 39 4.592 -16.749 9.152 1.00 0.73 C
-ATOM 290 C LEU A 39 3.677 -17.768 9.810 1.00 0.73 C
-ATOM 291 O LEU A 39 4.129 -18.734 10.417 1.00 0.73 O
-ATOM 292 CB LEU A 39 5.428 -16.033 10.248 1.00 0.73 C
-ATOM 293 CG LEU A 39 6.863 -15.618 9.855 1.00 0.73 C
-ATOM 294 CD1 LEU A 39 7.016 -15.097 8.426 1.00 0.73 C
-ATOM 295 CD2 LEU A 39 7.391 -14.587 10.860 1.00 0.73 C
-ATOM 296 N GLY A 40 2.352 -17.591 9.672 1.00 0.76 N
-ATOM 297 CA GLY A 40 1.376 -18.527 10.188 1.00 0.76 C
-ATOM 298 C GLY A 40 0.142 -17.793 10.586 1.00 0.76 C
-ATOM 299 O GLY A 40 0.007 -16.593 10.353 1.00 0.76 O
-ATOM 300 N GLU A 41 -0.814 -18.520 11.175 1.00 0.72 N
-ATOM 301 CA GLU A 41 -2.053 -17.983 11.691 1.00 0.72 C
-ATOM 302 C GLU A 41 -1.888 -16.974 12.811 1.00 0.72 C
-ATOM 303 O GLU A 41 -1.100 -17.159 13.733 1.00 0.72 O
-ATOM 304 CB GLU A 41 -2.928 -19.139 12.217 1.00 0.72 C
-ATOM 305 CG GLU A 41 -3.171 -20.201 11.126 1.00 0.72 C
-ATOM 306 CD GLU A 41 -4.006 -21.377 11.612 1.00 0.72 C
-ATOM 307 OE1 GLU A 41 -3.429 -22.261 12.287 1.00 0.72 O
-ATOM 308 OE2 GLU A 41 -5.206 -21.414 11.244 1.00 0.72 O
-ATOM 309 N ILE A 42 -2.674 -15.880 12.777 1.00 0.78 N
-ATOM 310 CA ILE A 42 -2.718 -14.939 13.881 1.00 0.78 C
-ATOM 311 C ILE A 42 -3.819 -15.430 14.784 1.00 0.78 C
-ATOM 312 O ILE A 42 -4.985 -15.294 14.430 1.00 0.78 O
-ATOM 313 CB ILE A 42 -3.082 -13.512 13.469 1.00 0.78 C
-ATOM 314 CG1 ILE A 42 -2.225 -13.013 12.289 1.00 0.78 C
-ATOM 315 CG2 ILE A 42 -2.954 -12.583 14.697 1.00 0.78 C
-ATOM 316 CD1 ILE A 42 -2.650 -11.617 11.826 1.00 0.78 C
-ATOM 317 N VAL A 43 -3.499 -16.035 15.945 1.00 0.76 N
-ATOM 318 CA VAL A 43 -4.546 -16.533 16.828 1.00 0.76 C
-ATOM 319 C VAL A 43 -4.718 -15.600 18.010 1.00 0.76 C
-ATOM 320 O VAL A 43 -3.753 -15.140 18.622 1.00 0.76 O
-ATOM 321 CB VAL A 43 -4.418 -17.998 17.250 1.00 0.76 C
-ATOM 322 CG1 VAL A 43 -3.879 -18.832 16.074 1.00 0.76 C
-ATOM 323 CG2 VAL A 43 -3.546 -18.188 18.502 1.00 0.76 C
-ATOM 324 N THR A 44 -5.978 -15.269 18.344 1.00 0.79 N
-ATOM 325 CA THR A 44 -6.304 -14.334 19.411 1.00 0.79 C
-ATOM 326 C THR A 44 -6.739 -15.115 20.618 1.00 0.79 C
-ATOM 327 O THR A 44 -7.604 -15.987 20.552 1.00 0.79 O
-ATOM 328 CB THR A 44 -7.416 -13.346 19.061 1.00 0.79 C
-ATOM 329 OG1 THR A 44 -7.053 -12.600 17.911 1.00 0.79 O
-ATOM 330 CG2 THR A 44 -7.640 -12.333 20.195 1.00 0.79 C
-ATOM 331 N THR A 45 -6.136 -14.818 21.780 1.00 0.76 N
-ATOM 332 CA THR A 45 -6.522 -15.408 23.050 1.00 0.76 C
-ATOM 333 C THR A 45 -6.746 -14.283 24.029 1.00 0.76 C
-ATOM 334 O THR A 45 -6.282 -13.157 23.848 1.00 0.76 O
-ATOM 335 CB THR A 45 -5.522 -16.409 23.638 1.00 0.76 C
-ATOM 336 OG1 THR A 45 -4.270 -15.814 23.954 1.00 0.76 O
-ATOM 337 CG2 THR A 45 -5.251 -17.522 22.616 1.00 0.76 C
-ATOM 338 N ILE A 46 -7.503 -14.558 25.105 1.00 0.72 N
-ATOM 339 CA ILE A 46 -7.718 -13.593 26.167 1.00 0.72 C
-ATOM 340 C ILE A 46 -7.169 -14.237 27.434 1.00 0.72 C
-ATOM 341 O ILE A 46 -7.798 -15.148 27.981 1.00 0.72 O
-ATOM 342 CB ILE A 46 -9.196 -13.227 26.279 1.00 0.72 C
-ATOM 343 CG1 ILE A 46 -9.654 -12.462 25.016 1.00 0.72 C
-ATOM 344 CG2 ILE A 46 -9.477 -12.372 27.529 1.00 0.72 C
-ATOM 345 CD1 ILE A 46 -11.158 -12.552 24.752 1.00 0.72 C
-ATOM 346 N PRO A 47 -6.001 -13.837 27.946 1.00 0.75 N
-ATOM 347 CA PRO A 47 -5.449 -14.471 29.143 1.00 0.75 C
-ATOM 348 C PRO A 47 -6.148 -13.994 30.402 1.00 0.75 C
-ATOM 349 O PRO A 47 -6.191 -14.722 31.388 1.00 0.75 O
-ATOM 350 CB PRO A 47 -3.974 -14.050 29.122 1.00 0.75 C
-ATOM 351 CG PRO A 47 -3.651 -13.830 27.650 1.00 0.75 C
-ATOM 352 CD PRO A 47 -4.944 -13.223 27.124 1.00 0.75 C
-ATOM 353 N THR A 48 -6.674 -12.758 30.371 1.00 0.64 N
-ATOM 354 CA THR A 48 -7.436 -12.145 31.452 1.00 0.64 C
-ATOM 355 C THR A 48 -8.403 -11.220 30.781 1.00 0.64 C
-ATOM 356 O THR A 48 -8.063 -10.630 29.762 1.00 0.64 O
-ATOM 357 CB THR A 48 -6.633 -11.252 32.396 1.00 0.64 C
-ATOM 358 OG1 THR A 48 -5.552 -11.965 32.968 1.00 0.64 O
-ATOM 359 CG2 THR A 48 -7.510 -10.763 33.562 1.00 0.64 C
-ATOM 360 N ILE A 49 -9.628 -11.034 31.318 1.00 0.53 N
-ATOM 361 CA ILE A 49 -10.605 -10.054 30.857 1.00 0.53 C
-ATOM 362 C ILE A 49 -9.988 -8.693 30.511 1.00 0.53 C
-ATOM 363 O ILE A 49 -9.269 -8.091 31.308 1.00 0.53 O
-ATOM 364 CB ILE A 49 -11.760 -9.890 31.854 1.00 0.53 C
-ATOM 365 CG1 ILE A 49 -12.643 -11.158 31.968 1.00 0.53 C
-ATOM 366 CG2 ILE A 49 -12.672 -8.710 31.450 1.00 0.53 C
-ATOM 367 CD1 ILE A 49 -12.106 -12.250 32.896 1.00 0.53 C
-ATOM 368 N GLY A 50 -10.232 -8.201 29.275 1.00 0.65 N
-ATOM 369 CA GLY A 50 -9.713 -6.916 28.811 1.00 0.65 C
-ATOM 370 C GLY A 50 -8.289 -6.952 28.334 1.00 0.65 C
-ATOM 371 O GLY A 50 -7.719 -5.928 27.973 1.00 0.65 O
-ATOM 372 N PHE A 51 -7.673 -8.141 28.295 1.00 0.64 N
-ATOM 373 CA PHE A 51 -6.349 -8.321 27.757 1.00 0.64 C
-ATOM 374 C PHE A 51 -6.447 -9.224 26.547 1.00 0.64 C
-ATOM 375 O PHE A 51 -6.591 -10.436 26.654 1.00 0.64 O
-ATOM 376 CB PHE A 51 -5.444 -8.943 28.854 1.00 0.64 C
-ATOM 377 CG PHE A 51 -3.987 -9.055 28.488 1.00 0.64 C
-ATOM 378 CD1 PHE A 51 -3.310 -8.038 27.797 1.00 0.64 C
-ATOM 379 CD2 PHE A 51 -3.270 -10.195 28.882 1.00 0.64 C
-ATOM 380 CE1 PHE A 51 -1.961 -8.186 27.458 1.00 0.64 C
-ATOM 381 CE2 PHE A 51 -1.904 -10.322 28.600 1.00 0.64 C
-ATOM 382 CZ PHE A 51 -1.253 -9.321 27.872 1.00 0.64 C
-ATOM 383 N ASN A 52 -6.343 -8.623 25.350 1.00 0.67 N
-ATOM 384 CA ASN A 52 -6.337 -9.345 24.095 1.00 0.67 C
-ATOM 385 C ASN A 52 -4.897 -9.553 23.694 1.00 0.67 C
-ATOM 386 O ASN A 52 -4.121 -8.600 23.644 1.00 0.67 O
-ATOM 387 CB ASN A 52 -7.023 -8.555 22.950 1.00 0.67 C
-ATOM 388 CG ASN A 52 -8.533 -8.581 23.125 1.00 0.67 C
-ATOM 389 OD1 ASN A 52 -9.136 -9.616 23.409 1.00 0.67 O
-ATOM 390 ND2 ASN A 52 -9.197 -7.421 22.934 1.00 0.67 N
-ATOM 391 N VAL A 53 -4.512 -10.806 23.404 1.00 0.76 N
-ATOM 392 CA VAL A 53 -3.173 -11.101 22.926 1.00 0.76 C
-ATOM 393 C VAL A 53 -3.303 -11.823 21.605 1.00 0.76 C
-ATOM 394 O VAL A 53 -4.011 -12.821 21.493 1.00 0.76 O
-ATOM 395 CB VAL A 53 -2.339 -11.927 23.906 1.00 0.76 C
-ATOM 396 CG1 VAL A 53 -0.914 -12.131 23.364 1.00 0.76 C
-ATOM 397 CG2 VAL A 53 -2.246 -11.179 25.247 1.00 0.76 C
-ATOM 398 N GLU A 54 -2.617 -11.322 20.563 1.00 0.74 N
-ATOM 399 CA GLU A 54 -2.561 -11.972 19.273 1.00 0.74 C
-ATOM 400 C GLU A 54 -1.188 -12.617 19.181 1.00 0.74 C
-ATOM 401 O GLU A 54 -0.183 -11.990 19.513 1.00 0.74 O
-ATOM 402 CB GLU A 54 -2.687 -10.972 18.096 1.00 0.74 C
-ATOM 403 CG GLU A 54 -4.057 -10.274 17.919 1.00 0.74 C
-ATOM 404 CD GLU A 54 -3.996 -9.250 16.786 1.00 0.74 C
-ATOM 405 OE1 GLU A 54 -3.241 -8.248 16.886 1.00 0.74 O
-ATOM 406 OE2 GLU A 54 -4.700 -9.463 15.765 1.00 0.74 O
-ATOM 407 N THR A 55 -1.098 -13.889 18.748 1.00 0.80 N
-ATOM 408 CA THR A 55 0.190 -14.576 18.659 1.00 0.80 C
-ATOM 409 C THR A 55 0.325 -15.255 17.310 1.00 0.80 C
-ATOM 410 O THR A 55 -0.586 -15.934 16.845 1.00 0.80 O
-ATOM 411 CB THR A 55 0.429 -15.608 19.770 1.00 0.80 C
-ATOM 412 OG1 THR A 55 0.404 -14.987 21.052 1.00 0.80 O
-ATOM 413 CG2 THR A 55 1.803 -16.288 19.658 1.00 0.80 C
-ATOM 414 N VAL A 56 1.491 -15.095 16.645 1.00 0.79 N
-ATOM 415 CA VAL A 56 1.893 -15.907 15.505 1.00 0.79 C
-ATOM 416 C VAL A 56 3.074 -16.722 15.990 1.00 0.79 C
-ATOM 417 O VAL A 56 4.132 -16.183 16.308 1.00 0.79 O
-ATOM 418 CB VAL A 56 2.323 -15.077 14.296 1.00 0.79 C
-ATOM 419 CG1 VAL A 56 3.052 -15.936 13.242 1.00 0.79 C
-ATOM 420 CG2 VAL A 56 1.085 -14.443 13.645 1.00 0.79 C
-ATOM 421 N GLU A 57 2.936 -18.057 16.061 1.00 0.75 N
-ATOM 422 CA GLU A 57 4.051 -18.926 16.383 1.00 0.75 C
-ATOM 423 C GLU A 57 4.639 -19.408 15.077 1.00 0.75 C
-ATOM 424 O GLU A 57 3.966 -20.053 14.281 1.00 0.75 O
-ATOM 425 CB GLU A 57 3.622 -20.111 17.275 1.00 0.75 C
-ATOM 426 CG GLU A 57 2.941 -19.615 18.573 1.00 0.75 C
-ATOM 427 CD GLU A 57 2.855 -20.669 19.673 1.00 0.75 C
-ATOM 428 OE1 GLU A 57 2.313 -21.767 19.405 1.00 0.75 O
-ATOM 429 OE2 GLU A 57 3.302 -20.351 20.807 1.00 0.75 O
-ATOM 430 N TYR A 58 5.904 -19.041 14.781 1.00 0.73 N
-ATOM 431 CA TYR A 58 6.512 -19.445 13.526 1.00 0.73 C
-ATOM 432 C TYR A 58 7.207 -20.794 13.665 1.00 0.73 C
-ATOM 433 O TYR A 58 6.963 -21.718 12.892 1.00 0.73 O
-ATOM 434 CB TYR A 58 7.486 -18.335 13.016 1.00 0.73 C
-ATOM 435 CG TYR A 58 8.095 -18.621 11.660 1.00 0.73 C
-ATOM 436 CD1 TYR A 58 7.531 -19.544 10.754 1.00 0.73 C
-ATOM 437 CD2 TYR A 58 9.303 -17.992 11.308 1.00 0.73 C
-ATOM 438 CE1 TYR A 58 8.236 -19.960 9.621 1.00 0.73 C
-ATOM 439 CE2 TYR A 58 9.992 -18.383 10.154 1.00 0.73 C
-ATOM 440 CZ TYR A 58 9.487 -19.410 9.353 1.00 0.73 C
-ATOM 441 OH TYR A 58 10.304 -19.946 8.345 1.00 0.73 O
-ATOM 442 N LYS A 59 8.083 -20.935 14.673 1.00 0.72 N
-ATOM 443 CA LYS A 59 8.724 -22.196 15.003 1.00 0.72 C
-ATOM 444 C LYS A 59 9.084 -22.194 16.470 1.00 0.72 C
-ATOM 445 O LYS A 59 8.272 -22.522 17.320 1.00 0.72 O
-ATOM 446 CB LYS A 59 9.993 -22.462 14.146 1.00 0.72 C
-ATOM 447 CG LYS A 59 9.639 -22.982 12.749 1.00 0.72 C
-ATOM 448 CD LYS A 59 10.790 -23.697 12.053 1.00 0.72 C
-ATOM 449 CE LYS A 59 10.350 -24.232 10.695 1.00 0.72 C
-ATOM 450 NZ LYS A 59 11.525 -24.723 9.952 1.00 0.72 N
-ATOM 451 N ASN A 60 10.316 -21.771 16.792 1.00 0.73 N
-ATOM 452 CA ASN A 60 10.772 -21.528 18.147 1.00 0.73 C
-ATOM 453 C ASN A 60 10.706 -20.028 18.404 1.00 0.73 C
-ATOM 454 O ASN A 60 11.235 -19.498 19.376 1.00 0.73 O
-ATOM 455 CB ASN A 60 12.212 -22.084 18.300 1.00 0.73 C
-ATOM 456 CG ASN A 60 13.209 -21.335 17.427 1.00 0.73 C
-ATOM 457 OD1 ASN A 60 13.093 -21.356 16.197 1.00 0.73 O
-ATOM 458 ND2 ASN A 60 14.172 -20.626 18.053 1.00 0.73 N
-ATOM 459 N ILE A 61 10.113 -19.292 17.449 1.00 0.74 N
-ATOM 460 CA ILE A 61 9.992 -17.855 17.501 1.00 0.74 C
-ATOM 461 C ILE A 61 8.521 -17.511 17.556 1.00 0.74 C
-ATOM 462 O ILE A 61 7.766 -17.714 16.600 1.00 0.74 O
-ATOM 463 CB ILE A 61 10.644 -17.149 16.312 1.00 0.74 C
-ATOM 464 CG1 ILE A 61 12.111 -17.609 16.131 1.00 0.74 C
-ATOM 465 CG2 ILE A 61 10.575 -15.616 16.498 1.00 0.74 C
-ATOM 466 CD1 ILE A 61 12.796 -16.969 14.926 1.00 0.74 C
-ATOM 467 N SER A 62 8.096 -16.959 18.700 1.00 0.79 N
-ATOM 468 CA SER A 62 6.744 -16.521 18.969 1.00 0.79 C
-ATOM 469 C SER A 62 6.659 -15.020 18.760 1.00 0.79 C
-ATOM 470 O SER A 62 7.370 -14.242 19.396 1.00 0.79 O
-ATOM 471 CB SER A 62 6.371 -16.828 20.445 1.00 0.79 C
-ATOM 472 OG SER A 62 5.242 -17.680 20.539 1.00 0.79 O
-ATOM 473 N PHE A 63 5.762 -14.556 17.875 1.00 0.78 N
-ATOM 474 CA PHE A 63 5.456 -13.146 17.723 1.00 0.78 C
-ATOM 475 C PHE A 63 4.241 -12.820 18.563 1.00 0.78 C
-ATOM 476 O PHE A 63 3.132 -13.222 18.228 1.00 0.78 O
-ATOM 477 CB PHE A 63 5.119 -12.798 16.253 1.00 0.78 C
-ATOM 478 CG PHE A 63 6.370 -12.651 15.444 1.00 0.78 C
-ATOM 479 CD1 PHE A 63 7.002 -13.773 14.883 1.00 0.78 C
-ATOM 480 CD2 PHE A 63 6.925 -11.377 15.238 1.00 0.78 C
-ATOM 481 CE1 PHE A 63 8.180 -13.625 14.141 1.00 0.78 C
-ATOM 482 CE2 PHE A 63 8.097 -11.225 14.488 1.00 0.78 C
-ATOM 483 CZ PHE A 63 8.724 -12.351 13.942 1.00 0.78 C
-ATOM 484 N THR A 64 4.421 -12.071 19.667 1.00 0.81 N
-ATOM 485 CA THR A 64 3.338 -11.761 20.601 1.00 0.81 C
-ATOM 486 C THR A 64 2.959 -10.309 20.460 1.00 0.81 C
-ATOM 487 O THR A 64 3.796 -9.418 20.579 1.00 0.81 O
-ATOM 488 CB THR A 64 3.714 -11.998 22.062 1.00 0.81 C
-ATOM 489 OG1 THR A 64 3.897 -13.383 22.327 1.00 0.81 O
-ATOM 490 CG2 THR A 64 2.622 -11.547 23.037 1.00 0.81 C
-ATOM 491 N VAL A 65 1.668 -10.031 20.211 1.00 0.81 N
-ATOM 492 CA VAL A 65 1.152 -8.687 20.018 1.00 0.81 C
-ATOM 493 C VAL A 65 0.058 -8.377 21.027 1.00 0.81 C
-ATOM 494 O VAL A 65 -0.802 -9.206 21.315 1.00 0.81 O
-ATOM 495 CB VAL A 65 0.613 -8.508 18.596 1.00 0.81 C
-ATOM 496 CG1 VAL A 65 -0.196 -7.205 18.424 1.00 0.81 C
-ATOM 497 CG2 VAL A 65 1.771 -8.541 17.587 1.00 0.81 C
-ATOM 498 N TRP A 66 0.061 -7.145 21.585 1.00 0.69 N
-ATOM 499 CA TRP A 66 -1.044 -6.632 22.371 1.00 0.69 C
-ATOM 500 C TRP A 66 -1.089 -5.111 22.273 1.00 0.69 C
-ATOM 501 O TRP A 66 -0.069 -4.454 22.056 1.00 0.69 O
-ATOM 502 CB TRP A 66 -1.002 -7.123 23.843 1.00 0.69 C
-ATOM 503 CG TRP A 66 0.139 -6.622 24.737 1.00 0.69 C
-ATOM 504 CD1 TRP A 66 0.342 -5.350 25.199 1.00 0.69 C
-ATOM 505 CD2 TRP A 66 1.118 -7.457 25.357 1.00 0.69 C
-ATOM 506 NE1 TRP A 66 1.419 -5.334 26.041 1.00 0.69 N
-ATOM 507 CE2 TRP A 66 1.917 -6.589 26.186 1.00 0.69 C
-ATOM 508 CE3 TRP A 66 1.376 -8.819 25.320 1.00 0.69 C
-ATOM 509 CZ2 TRP A 66 2.944 -7.100 26.936 1.00 0.69 C
-ATOM 510 CZ3 TRP A 66 2.415 -9.326 26.107 1.00 0.69 C
-ATOM 511 CH2 TRP A 66 3.198 -8.471 26.910 1.00 0.69 C
-ATOM 512 N ASP A 67 -2.283 -4.491 22.402 1.00 0.64 N
-ATOM 513 CA ASP A 67 -2.408 -3.041 22.409 1.00 0.64 C
-ATOM 514 C ASP A 67 -1.917 -2.429 23.717 1.00 0.64 C
-ATOM 515 O ASP A 67 -2.127 -2.976 24.796 1.00 0.64 O
-ATOM 516 CB ASP A 67 -3.854 -2.548 22.177 1.00 0.64 C
-ATOM 517 CG ASP A 67 -4.341 -2.913 20.795 1.00 0.64 C
-ATOM 518 OD1 ASP A 67 -3.654 -2.529 19.805 1.00 0.64 O
-ATOM 519 OD2 ASP A 67 -5.400 -3.568 20.708 1.00 0.64 O
-ATOM 520 N VAL A 68 -1.252 -1.257 23.657 1.00 0.67 N
-ATOM 521 CA VAL A 68 -0.743 -0.609 24.868 1.00 0.67 C
-ATOM 522 C VAL A 68 -1.430 0.701 25.242 1.00 0.67 C
-ATOM 523 O VAL A 68 -1.289 1.191 26.356 1.00 0.67 O
-ATOM 524 CB VAL A 68 0.766 -0.419 24.725 1.00 0.67 C
-ATOM 525 CG1 VAL A 68 1.129 0.842 23.928 1.00 0.67 C
-ATOM 526 CG2 VAL A 68 1.469 -0.436 26.092 1.00 0.67 C
-ATOM 527 N GLY A 69 -2.250 1.301 24.354 1.00 0.60 N
-ATOM 528 CA GLY A 69 -2.810 2.640 24.600 1.00 0.60 C
-ATOM 529 C GLY A 69 -3.981 2.706 25.555 1.00 0.60 C
-ATOM 530 O GLY A 69 -4.416 3.774 25.960 1.00 0.60 O
-ATOM 531 N GLY A 70 -4.533 1.546 25.950 1.00 0.56 N
-ATOM 532 CA GLY A 70 -5.622 1.447 26.925 1.00 0.56 C
-ATOM 533 C GLY A 70 -5.185 0.942 28.274 1.00 0.56 C
-ATOM 534 O GLY A 70 -6.007 0.516 29.076 1.00 0.56 O
-ATOM 535 N GLN A 71 -3.868 0.924 28.541 1.00 0.52 N
-ATOM 536 CA GLN A 71 -3.294 0.492 29.809 1.00 0.52 C
-ATOM 537 C GLN A 71 -3.689 1.306 31.057 1.00 0.52 C
-ATOM 538 O GLN A 71 -3.915 2.513 30.995 1.00 0.52 O
-ATOM 539 CB GLN A 71 -1.753 0.382 29.689 1.00 0.52 C
-ATOM 540 CG GLN A 71 -1.023 1.721 29.450 1.00 0.52 C
-ATOM 541 CD GLN A 71 -0.647 2.441 30.736 1.00 0.52 C
-ATOM 542 OE1 GLN A 71 0.132 1.940 31.563 1.00 0.52 O
-ATOM 543 NE2 GLN A 71 -1.184 3.652 30.943 1.00 0.52 N
-ATOM 544 N ASP A 72 -3.747 0.635 32.232 1.00 0.50 N
-ATOM 545 CA ASP A 72 -3.911 1.239 33.551 1.00 0.50 C
-ATOM 546 C ASP A 72 -2.636 0.959 34.353 1.00 0.50 C
-ATOM 547 O ASP A 72 -2.539 -0.027 35.088 1.00 0.50 O
-ATOM 548 CB ASP A 72 -5.185 0.712 34.276 1.00 0.50 C
-ATOM 549 CG ASP A 72 -5.489 1.475 35.563 1.00 0.50 C
-ATOM 550 OD1 ASP A 72 -4.824 2.513 35.827 1.00 0.50 O
-ATOM 551 OD2 ASP A 72 -6.407 1.026 36.294 1.00 0.50 O
-ATOM 552 N LYS A 73 -1.597 1.810 34.174 1.00 0.50 N
-ATOM 553 CA LYS A 73 -0.287 1.672 34.793 1.00 0.50 C
-ATOM 554 C LYS A 73 0.378 0.314 34.549 1.00 0.50 C
-ATOM 555 O LYS A 73 0.613 -0.415 35.489 1.00 0.50 O
-ATOM 556 CB LYS A 73 -0.321 1.877 36.328 1.00 0.50 C
-ATOM 557 CG LYS A 73 -0.957 3.194 36.781 1.00 0.50 C
-ATOM 558 CD LYS A 73 -1.017 3.224 38.314 1.00 0.50 C
-ATOM 559 CE LYS A 73 -1.751 4.419 38.919 1.00 0.50 C
-ATOM 560 NZ LYS A 73 -1.744 4.258 40.391 1.00 0.50 N
-ATOM 561 N ILE A 74 0.685 -0.032 33.267 1.00 0.55 N
-ATOM 562 CA ILE A 74 1.184 -1.341 32.836 1.00 0.55 C
-ATOM 563 C ILE A 74 0.292 -2.539 33.268 1.00 0.55 C
-ATOM 564 O ILE A 74 -0.925 -2.393 33.334 1.00 0.55 O
-ATOM 565 CB ILE A 74 2.695 -1.420 33.051 1.00 0.55 C
-ATOM 566 CG1 ILE A 74 3.372 -2.479 32.174 1.00 0.55 C
-ATOM 567 CG2 ILE A 74 3.067 -1.497 34.538 1.00 0.55 C
-ATOM 568 CD1 ILE A 74 4.885 -2.313 32.114 1.00 0.55 C
-ATOM 569 N ARG A 75 0.795 -3.783 33.503 1.00 0.56 N
-ATOM 570 CA ARG A 75 -0.077 -4.871 33.933 1.00 0.56 C
-ATOM 571 C ARG A 75 0.725 -6.035 34.542 1.00 0.56 C
-ATOM 572 O ARG A 75 1.806 -6.316 34.027 1.00 0.56 O
-ATOM 573 CB ARG A 75 -0.916 -5.432 32.746 1.00 0.56 C
-ATOM 574 CG ARG A 75 -2.289 -6.005 33.141 1.00 0.56 C
-ATOM 575 CD ARG A 75 -2.759 -7.183 32.274 1.00 0.56 C
-ATOM 576 NE ARG A 75 -3.971 -7.777 32.937 1.00 0.56 N
-ATOM 577 CZ ARG A 75 -3.931 -8.469 34.086 1.00 0.56 C
-ATOM 578 NH1 ARG A 75 -2.774 -8.803 34.642 1.00 0.56 N
-ATOM 579 NH2 ARG A 75 -5.055 -8.803 34.700 1.00 0.56 N
-ATOM 580 N PRO A 76 0.293 -6.810 35.559 1.00 0.65 N
-ATOM 581 CA PRO A 76 1.195 -7.802 36.172 1.00 0.65 C
-ATOM 582 C PRO A 76 1.547 -8.982 35.282 1.00 0.65 C
-ATOM 583 O PRO A 76 2.667 -9.473 35.297 1.00 0.65 O
-ATOM 584 CB PRO A 76 0.444 -8.260 37.428 1.00 0.65 C
-ATOM 585 CG PRO A 76 -0.316 -7.003 37.848 1.00 0.65 C
-ATOM 586 CD PRO A 76 -0.728 -6.364 36.522 1.00 0.65 C
-ATOM 587 N LEU A 77 0.590 -9.454 34.475 1.00 0.67 N
-ATOM 588 CA LEU A 77 0.706 -10.618 33.604 1.00 0.67 C
-ATOM 589 C LEU A 77 1.693 -10.393 32.479 1.00 0.67 C
-ATOM 590 O LEU A 77 2.280 -11.321 31.929 1.00 0.67 O
-ATOM 591 CB LEU A 77 -0.706 -10.903 33.039 1.00 0.67 C
-ATOM 592 CG LEU A 77 -0.910 -12.049 32.031 1.00 0.67 C
-ATOM 593 CD1 LEU A 77 -0.309 -13.385 32.473 1.00 0.67 C
-ATOM 594 CD2 LEU A 77 -2.414 -12.240 31.825 1.00 0.67 C
-ATOM 595 N TRP A 78 1.959 -9.121 32.142 1.00 0.68 N
-ATOM 596 CA TRP A 78 2.921 -8.767 31.121 1.00 0.68 C
-ATOM 597 C TRP A 78 4.337 -9.236 31.456 1.00 0.68 C
-ATOM 598 O TRP A 78 5.064 -9.682 30.574 1.00 0.68 O
-ATOM 599 CB TRP A 78 2.874 -7.250 30.820 1.00 0.68 C
-ATOM 600 CG TRP A 78 1.575 -6.732 30.224 1.00 0.68 C
-ATOM 601 CD1 TRP A 78 0.385 -7.374 30.028 1.00 0.68 C
-ATOM 602 CD2 TRP A 78 1.406 -5.394 29.742 1.00 0.68 C
-ATOM 603 NE1 TRP A 78 -0.548 -6.487 29.553 1.00 0.68 N
-ATOM 604 CE2 TRP A 78 0.041 -5.268 29.354 1.00 0.68 C
-ATOM 605 CE3 TRP A 78 2.278 -4.326 29.605 1.00 0.68 C
-ATOM 606 CZ2 TRP A 78 -0.440 -4.074 28.852 1.00 0.68 C
-ATOM 607 CZ3 TRP A 78 1.793 -3.128 29.064 1.00 0.68 C
-ATOM 608 CH2 TRP A 78 0.443 -2.998 28.705 1.00 0.68 C
-ATOM 609 N ARG A 79 4.717 -9.240 32.753 1.00 0.68 N
-ATOM 610 CA ARG A 79 6.003 -9.717 33.249 1.00 0.68 C
-ATOM 611 C ARG A 79 6.297 -11.171 32.903 1.00 0.68 C
-ATOM 612 O ARG A 79 7.405 -11.533 32.525 1.00 0.68 O
-ATOM 613 CB ARG A 79 6.151 -9.480 34.770 1.00 0.68 C
-ATOM 614 CG ARG A 79 5.598 -8.118 35.236 1.00 0.68 C
-ATOM 615 CD ARG A 79 5.934 -7.776 36.693 1.00 0.68 C
-ATOM 616 NE ARG A 79 7.271 -7.123 36.686 1.00 0.68 N
-ATOM 617 CZ ARG A 79 8.413 -7.605 37.184 1.00 0.68 C
-ATOM 618 NH1 ARG A 79 8.436 -8.690 37.951 1.00 0.68 N
-ATOM 619 NH2 ARG A 79 9.555 -6.968 36.966 1.00 0.68 N
-ATOM 620 N HIS A 80 5.271 -12.046 32.929 1.00 0.72 N
-ATOM 621 CA HIS A 80 5.380 -13.423 32.458 1.00 0.72 C
-ATOM 622 C HIS A 80 5.823 -13.528 31.000 1.00 0.72 C
-ATOM 623 O HIS A 80 6.699 -14.313 30.638 1.00 0.72 O
-ATOM 624 CB HIS A 80 4.028 -14.152 32.645 1.00 0.72 C
-ATOM 625 CG HIS A 80 3.809 -15.338 31.759 1.00 0.72 C
-ATOM 626 ND1 HIS A 80 4.268 -16.581 32.128 1.00 0.72 N
-ATOM 627 CD2 HIS A 80 3.275 -15.380 30.511 1.00 0.72 C
-ATOM 628 CE1 HIS A 80 4.001 -17.363 31.101 1.00 0.72 C
-ATOM 629 NE2 HIS A 80 3.403 -16.684 30.092 1.00 0.72 N
-ATOM 630 N TYR A 81 5.242 -12.693 30.122 1.00 0.74 N
-ATOM 631 CA TYR A 81 5.635 -12.591 28.732 1.00 0.74 C
-ATOM 632 C TYR A 81 7.053 -12.073 28.545 1.00 0.74 C
-ATOM 633 O TYR A 81 7.787 -12.568 27.690 1.00 0.74 O
-ATOM 634 CB TYR A 81 4.645 -11.684 27.963 1.00 0.74 C
-ATOM 635 CG TYR A 81 3.367 -12.428 27.680 1.00 0.74 C
-ATOM 636 CD1 TYR A 81 3.265 -13.208 26.517 1.00 0.74 C
-ATOM 637 CD2 TYR A 81 2.258 -12.347 28.541 1.00 0.74 C
-ATOM 638 CE1 TYR A 81 2.085 -13.906 26.226 1.00 0.74 C
-ATOM 639 CE2 TYR A 81 1.078 -13.054 28.257 1.00 0.74 C
-ATOM 640 CZ TYR A 81 0.995 -13.831 27.097 1.00 0.74 C
-ATOM 641 OH TYR A 81 -0.179 -14.543 26.785 1.00 0.74 O
-ATOM 642 N PHE A 82 7.464 -11.080 29.360 1.00 0.78 N
-ATOM 643 CA PHE A 82 8.761 -10.433 29.307 1.00 0.78 C
-ATOM 644 C PHE A 82 9.928 -11.368 29.521 1.00 0.78 C
-ATOM 645 O PHE A 82 10.945 -11.251 28.841 1.00 0.78 O
-ATOM 646 CB PHE A 82 8.852 -9.329 30.384 1.00 0.78 C
-ATOM 647 CG PHE A 82 7.905 -8.180 30.192 1.00 0.78 C
-ATOM 648 CD1 PHE A 82 7.254 -7.894 28.977 1.00 0.78 C
-ATOM 649 CD2 PHE A 82 7.651 -7.358 31.302 1.00 0.78 C
-ATOM 650 CE1 PHE A 82 6.331 -6.849 28.895 1.00 0.78 C
-ATOM 651 CE2 PHE A 82 6.707 -6.333 31.230 1.00 0.78 C
-ATOM 652 CZ PHE A 82 6.060 -6.067 30.023 1.00 0.78 C
-ATOM 653 N GLN A 83 9.778 -12.355 30.425 1.00 0.72 N
-ATOM 654 CA GLN A 83 10.742 -13.403 30.764 1.00 0.72 C
-ATOM 655 C GLN A 83 11.205 -14.332 29.628 1.00 0.72 C
-ATOM 656 O GLN A 83 11.836 -15.362 29.848 1.00 0.72 O
-ATOM 657 CB GLN A 83 10.167 -14.266 31.921 1.00 0.72 C
-ATOM 658 CG GLN A 83 9.938 -13.464 33.231 1.00 0.72 C
-ATOM 659 CD GLN A 83 9.102 -14.198 34.287 1.00 0.72 C
-ATOM 660 OE1 GLN A 83 9.272 -14.008 35.493 1.00 0.72 O
-ATOM 661 NE2 GLN A 83 8.178 -15.082 33.849 1.00 0.72 N
-ATOM 662 N ASN A 84 10.939 -13.965 28.368 1.00 0.73 N
-ATOM 663 CA ASN A 84 11.301 -14.725 27.198 1.00 0.73 C
-ATOM 664 C ASN A 84 11.565 -13.799 26.012 1.00 0.73 C
-ATOM 665 O ASN A 84 11.999 -14.231 24.943 1.00 0.73 O
-ATOM 666 CB ASN A 84 10.097 -15.659 26.895 1.00 0.73 C
-ATOM 667 CG ASN A 84 10.432 -16.814 25.967 1.00 0.73 C
-ATOM 668 OD1 ASN A 84 9.611 -17.154 25.107 1.00 0.73 O
-ATOM 669 ND2 ASN A 84 11.601 -17.449 26.176 1.00 0.73 N
-ATOM 670 N THR A 85 11.303 -12.484 26.167 1.00 0.81 N
-ATOM 671 CA THR A 85 11.389 -11.499 25.095 1.00 0.81 C
-ATOM 672 C THR A 85 12.808 -11.146 24.729 1.00 0.81 C
-ATOM 673 O THR A 85 13.517 -10.453 25.453 1.00 0.81 O
-ATOM 674 CB THR A 85 10.659 -10.202 25.414 1.00 0.81 C
-ATOM 675 OG1 THR A 85 9.294 -10.465 25.702 1.00 0.81 O
-ATOM 676 CG2 THR A 85 10.669 -9.220 24.236 1.00 0.81 C
-ATOM 677 N GLN A 86 13.256 -11.592 23.543 1.00 0.79 N
-ATOM 678 CA GLN A 86 14.571 -11.266 23.037 1.00 0.79 C
-ATOM 679 C GLN A 86 14.585 -9.900 22.379 1.00 0.79 C
-ATOM 680 O GLN A 86 15.536 -9.134 22.505 1.00 0.79 O
-ATOM 681 CB GLN A 86 15.061 -12.331 22.024 1.00 0.79 C
-ATOM 682 CG GLN A 86 15.049 -13.788 22.560 1.00 0.79 C
-ATOM 683 CD GLN A 86 16.002 -14.086 23.725 1.00 0.79 C
-ATOM 684 OE1 GLN A 86 15.866 -15.086 24.432 1.00 0.79 O
-ATOM 685 NE2 GLN A 86 17.047 -13.254 23.920 1.00 0.79 N
-ATOM 686 N GLY A 87 13.505 -9.560 21.650 1.00 0.87 N
-ATOM 687 CA GLY A 87 13.397 -8.285 20.959 1.00 0.87 C
-ATOM 688 C GLY A 87 12.034 -7.687 21.136 1.00 0.87 C
-ATOM 689 O GLY A 87 11.027 -8.385 21.211 1.00 0.87 O
-ATOM 690 N LEU A 88 11.974 -6.352 21.183 1.00 0.88 N
-ATOM 691 CA LEU A 88 10.753 -5.593 21.316 1.00 0.88 C
-ATOM 692 C LEU A 88 10.612 -4.729 20.080 1.00 0.88 C
-ATOM 693 O LEU A 88 11.498 -3.965 19.713 1.00 0.88 O
-ATOM 694 CB LEU A 88 10.809 -4.698 22.579 1.00 0.88 C
-ATOM 695 CG LEU A 88 9.635 -3.711 22.774 1.00 0.88 C
-ATOM 696 CD1 LEU A 88 8.329 -4.424 23.139 1.00 0.88 C
-ATOM 697 CD2 LEU A 88 9.987 -2.669 23.841 1.00 0.88 C
-ATOM 698 N ILE A 89 9.463 -4.831 19.400 1.00 0.90 N
-ATOM 699 CA ILE A 89 9.121 -3.987 18.283 1.00 0.90 C
-ATOM 700 C ILE A 89 8.068 -3.018 18.785 1.00 0.90 C
-ATOM 701 O ILE A 89 7.105 -3.398 19.446 1.00 0.90 O
-ATOM 702 CB ILE A 89 8.598 -4.748 17.070 1.00 0.90 C
-ATOM 703 CG1 ILE A 89 9.576 -5.873 16.663 1.00 0.90 C
-ATOM 704 CG2 ILE A 89 8.399 -3.762 15.898 1.00 0.90 C
-ATOM 705 CD1 ILE A 89 9.048 -6.762 15.532 1.00 0.90 C
-ATOM 706 N PHE A 90 8.237 -1.718 18.500 1.00 0.91 N
-ATOM 707 CA PHE A 90 7.270 -0.712 18.868 1.00 0.91 C
-ATOM 708 C PHE A 90 6.816 -0.026 17.595 1.00 0.91 C
-ATOM 709 O PHE A 90 7.569 0.699 16.953 1.00 0.91 O
-ATOM 710 CB PHE A 90 7.915 0.293 19.855 1.00 0.91 C
-ATOM 711 CG PHE A 90 6.873 0.973 20.698 1.00 0.91 C
-ATOM 712 CD1 PHE A 90 6.163 2.080 20.212 1.00 0.91 C
-ATOM 713 CD2 PHE A 90 6.593 0.500 21.989 1.00 0.91 C
-ATOM 714 CE1 PHE A 90 5.180 2.694 20.997 1.00 0.91 C
-ATOM 715 CE2 PHE A 90 5.616 1.115 22.783 1.00 0.91 C
-ATOM 716 CZ PHE A 90 4.904 2.211 22.282 1.00 0.91 C
-ATOM 717 N VAL A 91 5.559 -0.247 17.178 1.00 0.92 N
-ATOM 718 CA VAL A 91 5.018 0.382 15.977 1.00 0.92 C
-ATOM 719 C VAL A 91 4.192 1.589 16.351 1.00 0.92 C
-ATOM 720 O VAL A 91 3.336 1.566 17.236 1.00 0.92 O
-ATOM 721 CB VAL A 91 4.314 -0.564 14.992 1.00 0.92 C
-ATOM 722 CG1 VAL A 91 3.997 -1.899 15.665 1.00 0.92 C
-ATOM 723 CG2 VAL A 91 3.079 0.039 14.295 1.00 0.92 C
-ATOM 724 N VAL A 92 4.470 2.707 15.663 1.00 0.90 N
-ATOM 725 CA VAL A 92 3.867 3.986 15.940 1.00 0.90 C
-ATOM 726 C VAL A 92 3.071 4.367 14.731 1.00 0.90 C
-ATOM 727 O VAL A 92 3.468 4.104 13.599 1.00 0.90 O
-ATOM 728 CB VAL A 92 4.918 5.061 16.187 1.00 0.90 C
-ATOM 729 CG1 VAL A 92 4.301 6.424 16.555 1.00 0.90 C
-ATOM 730 CG2 VAL A 92 5.830 4.602 17.330 1.00 0.90 C
-ATOM 731 N ASP A 93 1.909 5.001 14.944 1.00 0.88 N
-ATOM 732 CA ASP A 93 1.222 5.670 13.874 1.00 0.88 C
-ATOM 733 C ASP A 93 1.872 7.028 13.653 1.00 0.88 C
-ATOM 734 O ASP A 93 1.754 7.946 14.461 1.00 0.88 O
-ATOM 735 CB ASP A 93 -0.256 5.812 14.294 1.00 0.88 C
-ATOM 736 CG ASP A 93 -1.150 6.321 13.178 1.00 0.88 C
-ATOM 737 OD1 ASP A 93 -0.663 7.075 12.296 1.00 0.88 O
-ATOM 738 OD2 ASP A 93 -2.323 5.863 13.113 1.00 0.88 O
-ATOM 739 N SER A 94 2.593 7.195 12.534 1.00 0.87 N
-ATOM 740 CA SER A 94 3.304 8.429 12.276 1.00 0.87 C
-ATOM 741 C SER A 94 2.380 9.548 11.846 1.00 0.87 C
-ATOM 742 O SER A 94 2.754 10.721 11.861 1.00 0.87 O
-ATOM 743 CB SER A 94 4.370 8.227 11.177 1.00 0.87 C
-ATOM 744 OG SER A 94 5.367 7.306 11.612 1.00 0.87 O
-ATOM 745 N ASN A 95 1.128 9.249 11.452 1.00 0.82 N
-ATOM 746 CA ASN A 95 0.180 10.295 11.128 1.00 0.82 C
-ATOM 747 C ASN A 95 -0.562 10.770 12.365 1.00 0.82 C
-ATOM 748 O ASN A 95 -0.954 11.935 12.449 1.00 0.82 O
-ATOM 749 CB ASN A 95 -0.789 9.771 10.050 1.00 0.82 C
-ATOM 750 CG ASN A 95 -1.782 10.797 9.508 1.00 0.82 C
-ATOM 751 OD1 ASN A 95 -2.906 10.452 9.140 1.00 0.82 O
-ATOM 752 ND2 ASN A 95 -1.411 12.090 9.404 1.00 0.82 N
-ATOM 753 N ASP A 96 -0.710 9.896 13.373 1.00 0.83 N
-ATOM 754 CA ASP A 96 -1.288 10.230 14.662 1.00 0.83 C
-ATOM 755 C ASP A 96 -0.359 11.108 15.505 1.00 0.83 C
-ATOM 756 O ASP A 96 0.286 10.691 16.463 1.00 0.83 O
-ATOM 757 CB ASP A 96 -1.714 8.950 15.416 1.00 0.83 C
-ATOM 758 CG ASP A 96 -2.660 9.202 16.575 1.00 0.83 C
-ATOM 759 OD1 ASP A 96 -2.654 10.317 17.159 1.00 0.83 O
-ATOM 760 OD2 ASP A 96 -3.397 8.242 16.916 1.00 0.83 O
-ATOM 761 N ARG A 97 -0.307 12.410 15.160 1.00 0.76 N
-ATOM 762 CA ARG A 97 0.461 13.442 15.832 1.00 0.76 C
-ATOM 763 C ARG A 97 0.041 13.617 17.284 1.00 0.76 C
-ATOM 764 O ARG A 97 0.824 14.034 18.138 1.00 0.76 O
-ATOM 765 CB ARG A 97 0.245 14.822 15.147 1.00 0.76 C
-ATOM 766 CG ARG A 97 0.630 14.943 13.655 1.00 0.76 C
-ATOM 767 CD ARG A 97 2.131 15.157 13.406 1.00 0.76 C
-ATOM 768 NE ARG A 97 2.310 16.139 12.273 1.00 0.76 N
-ATOM 769 CZ ARG A 97 2.819 15.866 11.063 1.00 0.76 C
-ATOM 770 NH1 ARG A 97 3.112 14.638 10.683 1.00 0.76 N
-ATOM 771 NH2 ARG A 97 2.983 16.851 10.185 1.00 0.76 N
-ATOM 772 N GLU A 98 -1.238 13.338 17.577 1.00 0.81 N
-ATOM 773 CA GLU A 98 -1.839 13.543 18.869 1.00 0.81 C
-ATOM 774 C GLU A 98 -1.290 12.586 19.918 1.00 0.81 C
-ATOM 775 O GLU A 98 -0.885 12.983 21.015 1.00 0.81 O
-ATOM 776 CB GLU A 98 -3.374 13.455 18.665 1.00 0.81 C
-ATOM 777 CG GLU A 98 -4.227 14.271 19.669 1.00 0.81 C
-ATOM 778 CD GLU A 98 -5.526 14.827 19.070 1.00 0.81 C
-ATOM 779 OE1 GLU A 98 -5.621 14.963 17.823 1.00 0.81 O
-ATOM 780 OE2 GLU A 98 -6.428 15.154 19.884 1.00 0.81 O
-ATOM 781 N ARG A 99 -1.173 11.289 19.576 1.00 0.79 N
-ATOM 782 CA ARG A 99 -0.861 10.273 20.564 1.00 0.79 C
-ATOM 783 C ARG A 99 0.580 9.755 20.572 1.00 0.79 C
-ATOM 784 O ARG A 99 0.929 8.820 21.291 1.00 0.79 O
-ATOM 785 CB ARG A 99 -1.841 9.103 20.391 1.00 0.79 C
-ATOM 786 CG ARG A 99 -3.326 9.525 20.362 1.00 0.79 C
-ATOM 787 CD ARG A 99 -4.278 8.380 20.014 1.00 0.79 C
-ATOM 788 NE ARG A 99 -4.225 7.359 21.107 1.00 0.79 N
-ATOM 789 CZ ARG A 99 -4.587 6.081 20.924 1.00 0.79 C
-ATOM 790 NH1 ARG A 99 -4.877 5.595 19.718 1.00 0.79 N
-ATOM 791 NH2 ARG A 99 -4.644 5.274 21.973 1.00 0.79 N
-ATOM 792 N VAL A 100 1.523 10.390 19.846 1.00 0.87 N
-ATOM 793 CA VAL A 100 2.952 10.042 19.910 1.00 0.87 C
-ATOM 794 C VAL A 100 3.564 10.279 21.285 1.00 0.87 C
-ATOM 795 O VAL A 100 4.527 9.637 21.703 1.00 0.87 O
-ATOM 796 CB VAL A 100 3.824 10.745 18.869 1.00 0.87 C
-ATOM 797 CG1 VAL A 100 3.413 10.268 17.471 1.00 0.87 C
-ATOM 798 CG2 VAL A 100 3.721 12.278 18.983 1.00 0.87 C
-ATOM 799 N ASN A 101 2.991 11.220 22.050 1.00 0.87 N
-ATOM 800 CA ASN A 101 3.362 11.500 23.421 1.00 0.87 C
-ATOM 801 C ASN A 101 3.050 10.322 24.347 1.00 0.87 C
-ATOM 802 O ASN A 101 3.891 9.900 25.134 1.00 0.87 O
-ATOM 803 CB ASN A 101 2.636 12.784 23.888 1.00 0.87 C
-ATOM 804 CG ASN A 101 2.921 13.903 22.891 1.00 0.87 C
-ATOM 805 OD1 ASN A 101 4.026 14.460 22.888 1.00 0.87 O
-ATOM 806 ND2 ASN A 101 1.961 14.205 21.984 1.00 0.87 N
-ATOM 807 N GLU A 102 1.856 9.708 24.192 1.00 0.82 N
-ATOM 808 CA GLU A 102 1.497 8.437 24.808 1.00 0.82 C
-ATOM 809 C GLU A 102 2.391 7.292 24.346 1.00 0.82 C
-ATOM 810 O GLU A 102 2.854 6.476 25.139 1.00 0.82 O
-ATOM 811 CB GLU A 102 0.064 8.023 24.389 1.00 0.82 C
-ATOM 812 CG GLU A 102 -1.112 8.525 25.249 1.00 0.82 C
-ATOM 813 CD GLU A 102 -2.409 7.954 24.668 1.00 0.82 C
-ATOM 814 OE1 GLU A 102 -2.814 8.367 23.547 1.00 0.82 O
-ATOM 815 OE2 GLU A 102 -2.995 7.050 25.304 1.00 0.82 O
-ATOM 816 N ALA A 103 2.692 7.212 23.032 1.00 0.89 N
-ATOM 817 CA ALA A 103 3.571 6.197 22.475 1.00 0.89 C
-ATOM 818 C ALA A 103 4.943 6.199 23.134 1.00 0.89 C
-ATOM 819 O ALA A 103 5.465 5.158 23.524 1.00 0.89 O
-ATOM 820 CB ALA A 103 3.709 6.402 20.955 1.00 0.89 C
-ATOM 821 N ARG A 104 5.514 7.394 23.358 1.00 0.81 N
-ATOM 822 CA ARG A 104 6.711 7.573 24.147 1.00 0.81 C
-ATOM 823 C ARG A 104 6.595 7.115 25.597 1.00 0.81 C
-ATOM 824 O ARG A 104 7.486 6.429 26.091 1.00 0.81 O
-ATOM 825 CB ARG A 104 7.080 9.070 24.141 1.00 0.81 C
-ATOM 826 CG ARG A 104 8.405 9.382 24.852 1.00 0.81 C
-ATOM 827 CD ARG A 104 8.472 10.815 25.369 1.00 0.81 C
-ATOM 828 NE ARG A 104 9.702 10.878 26.212 1.00 0.81 N
-ATOM 829 CZ ARG A 104 10.922 11.132 25.724 1.00 0.81 C
-ATOM 830 NH1 ARG A 104 11.102 11.619 24.501 1.00 0.81 N
-ATOM 831 NH2 ARG A 104 11.983 10.902 26.495 1.00 0.81 N
-ATOM 832 N GLU A 105 5.499 7.454 26.308 1.00 0.81 N
-ATOM 833 CA GLU A 105 5.281 7.060 27.698 1.00 0.81 C
-ATOM 834 C GLU A 105 5.316 5.561 27.886 1.00 0.81 C
-ATOM 835 O GLU A 105 6.062 5.027 28.709 1.00 0.81 O
-ATOM 836 CB GLU A 105 3.878 7.525 28.165 1.00 0.81 C
-ATOM 837 CG GLU A 105 3.814 9.006 28.593 1.00 0.81 C
-ATOM 838 CD GLU A 105 4.298 9.201 30.024 1.00 0.81 C
-ATOM 839 OE1 GLU A 105 3.726 8.532 30.927 1.00 0.81 O
-ATOM 840 OE2 GLU A 105 5.244 10.000 30.229 1.00 0.81 O
-ATOM 841 N GLU A 106 4.552 4.840 27.053 1.00 0.78 N
-ATOM 842 CA GLU A 106 4.506 3.400 27.058 1.00 0.78 C
-ATOM 843 C GLU A 106 5.816 2.769 26.655 1.00 0.78 C
-ATOM 844 O GLU A 106 6.270 1.814 27.274 1.00 0.78 O
-ATOM 845 CB GLU A 106 3.350 2.898 26.173 1.00 0.78 C
-ATOM 846 CG GLU A 106 1.972 3.481 26.585 1.00 0.78 C
-ATOM 847 CD GLU A 106 1.651 3.417 28.069 1.00 0.78 C
-ATOM 848 OE1 GLU A 106 2.099 2.481 28.788 1.00 0.78 O
-ATOM 849 OE2 GLU A 106 0.964 4.357 28.552 1.00 0.78 O
-ATOM 850 N LEU A 107 6.500 3.322 25.635 1.00 0.85 N
-ATOM 851 CA LEU A 107 7.811 2.871 25.216 1.00 0.85 C
-ATOM 852 C LEU A 107 8.827 3.007 26.337 1.00 0.85 C
-ATOM 853 O LEU A 107 9.452 2.029 26.728 1.00 0.85 O
-ATOM 854 CB LEU A 107 8.176 3.678 23.941 1.00 0.85 C
-ATOM 855 CG LEU A 107 9.404 3.281 23.095 1.00 0.85 C
-ATOM 856 CD1 LEU A 107 10.577 4.237 23.329 1.00 0.85 C
-ATOM 857 CD2 LEU A 107 9.828 1.819 23.257 1.00 0.85 C
-ATOM 858 N MET A 108 8.922 4.168 27.005 1.00 0.83 N
-ATOM 859 CA MET A 108 9.793 4.333 28.159 1.00 0.83 C
-ATOM 860 C MET A 108 9.439 3.426 29.330 1.00 0.83 C
-ATOM 861 O MET A 108 10.315 2.827 29.949 1.00 0.83 O
-ATOM 862 CB MET A 108 9.838 5.810 28.611 1.00 0.83 C
-ATOM 863 CG MET A 108 10.478 6.738 27.560 1.00 0.83 C
-ATOM 864 SD MET A 108 12.132 6.212 27.013 1.00 0.83 S
-ATOM 865 CE MET A 108 11.955 6.915 25.354 1.00 0.83 C
-ATOM 866 N ARG A 109 8.137 3.244 29.618 1.00 0.72 N
-ATOM 867 CA ARG A 109 7.636 2.300 30.603 1.00 0.72 C
-ATOM 868 C ARG A 109 8.015 0.851 30.306 1.00 0.72 C
-ATOM 869 O ARG A 109 8.429 0.111 31.190 1.00 0.72 O
-ATOM 870 CB ARG A 109 6.104 2.480 30.697 1.00 0.72 C
-ATOM 871 CG ARG A 109 5.411 1.909 31.949 1.00 0.72 C
-ATOM 872 CD ARG A 109 3.947 2.357 32.042 1.00 0.72 C
-ATOM 873 NE ARG A 109 3.949 3.851 32.198 1.00 0.72 N
-ATOM 874 CZ ARG A 109 3.068 4.654 31.583 1.00 0.72 C
-ATOM 875 NH1 ARG A 109 2.020 4.156 30.948 1.00 0.72 N
-ATOM 876 NH2 ARG A 109 3.216 5.970 31.666 1.00 0.72 N
-ATOM 877 N MET A 110 7.938 0.426 29.031 1.00 0.78 N
-ATOM 878 CA MET A 110 8.388 -0.876 28.564 1.00 0.78 C
-ATOM 879 C MET A 110 9.884 -1.127 28.723 1.00 0.78 C
-ATOM 880 O MET A 110 10.326 -2.200 29.129 1.00 0.78 O
-ATOM 881 CB MET A 110 8.042 -1.042 27.063 1.00 0.78 C
-ATOM 882 CG MET A 110 7.465 -2.418 26.705 1.00 0.78 C
-ATOM 883 SD MET A 110 5.655 -2.366 26.540 1.00 0.78 S
-ATOM 884 CE MET A 110 5.396 -3.751 27.655 1.00 0.78 C
-ATOM 885 N LEU A 111 10.718 -0.117 28.409 1.00 0.82 N
-ATOM 886 CA LEU A 111 12.167 -0.212 28.463 1.00 0.82 C
-ATOM 887 C LEU A 111 12.698 -0.140 29.883 1.00 0.82 C
-ATOM 888 O LEU A 111 13.866 -0.438 30.138 1.00 0.82 O
-ATOM 889 CB LEU A 111 12.809 0.945 27.667 1.00 0.82 C
-ATOM 890 CG LEU A 111 12.412 1.018 26.184 1.00 0.82 C
-ATOM 891 CD1 LEU A 111 13.096 2.220 25.535 1.00 0.82 C
-ATOM 892 CD2 LEU A 111 12.647 -0.265 25.387 1.00 0.82 C
-ATOM 893 N ALA A 112 11.829 0.266 30.822 1.00 0.80 N
-ATOM 894 CA ALA A 112 12.109 0.375 32.233 1.00 0.80 C
-ATOM 895 C ALA A 112 11.719 -0.868 33.020 1.00 0.80 C
-ATOM 896 O ALA A 112 11.865 -0.895 34.239 1.00 0.80 O
-ATOM 897 CB ALA A 112 11.345 1.588 32.794 1.00 0.80 C
-ATOM 898 N GLU A 113 11.264 -1.938 32.341 1.00 0.75 N
-ATOM 899 CA GLU A 113 11.051 -3.231 32.979 1.00 0.75 C
-ATOM 900 C GLU A 113 12.310 -4.074 32.965 1.00 0.75 C
-ATOM 901 O GLU A 113 13.065 -4.133 31.990 1.00 0.75 O
-ATOM 902 CB GLU A 113 9.880 -4.040 32.374 1.00 0.75 C
-ATOM 903 CG GLU A 113 8.595 -3.984 33.237 1.00 0.75 C
-ATOM 904 CD GLU A 113 8.566 -4.901 34.453 1.00 0.75 C
-ATOM 905 OE1 GLU A 113 9.602 -5.114 35.127 1.00 0.75 O
-ATOM 906 OE2 GLU A 113 7.444 -5.376 34.767 1.00 0.75 O
-ATOM 907 N ASP A 114 12.571 -4.761 34.088 1.00 0.77 N
-ATOM 908 CA ASP A 114 13.825 -5.434 34.344 1.00 0.77 C
-ATOM 909 C ASP A 114 14.136 -6.580 33.395 1.00 0.77 C
-ATOM 910 O ASP A 114 15.279 -6.742 32.962 1.00 0.77 O
-ATOM 911 CB ASP A 114 13.892 -5.889 35.821 1.00 0.77 C
-ATOM 912 CG ASP A 114 14.333 -4.748 36.715 1.00 0.77 C
-ATOM 913 OD1 ASP A 114 15.506 -4.321 36.544 1.00 0.77 O
-ATOM 914 OD2 ASP A 114 13.555 -4.329 37.596 1.00 0.77 O
-ATOM 915 N GLU A 115 13.144 -7.395 32.994 1.00 0.74 N
-ATOM 916 CA GLU A 115 13.408 -8.497 32.093 1.00 0.74 C
-ATOM 917 C GLU A 115 13.620 -8.039 30.649 1.00 0.74 C
-ATOM 918 O GLU A 115 14.201 -8.749 29.833 1.00 0.74 O
-ATOM 919 CB GLU A 115 12.283 -9.553 32.187 1.00 0.74 C
-ATOM 920 CG GLU A 115 11.960 -10.031 33.635 1.00 0.74 C
-ATOM 921 CD GLU A 115 10.871 -9.235 34.358 1.00 0.74 C
-ATOM 922 OE1 GLU A 115 10.315 -8.303 33.730 1.00 0.74 O
-ATOM 923 OE2 GLU A 115 10.599 -9.541 35.550 1.00 0.74 O
-ATOM 924 N LEU A 116 13.219 -6.794 30.309 1.00 0.83 N
-ATOM 925 CA LEU A 116 13.366 -6.229 28.971 1.00 0.83 C
-ATOM 926 C LEU A 116 14.565 -5.295 28.866 1.00 0.83 C
-ATOM 927 O LEU A 116 14.755 -4.570 27.886 1.00 0.83 O
-ATOM 928 CB LEU A 116 12.068 -5.484 28.548 1.00 0.83 C
-ATOM 929 CG LEU A 116 11.112 -6.298 27.648 1.00 0.83 C
-ATOM 930 CD1 LEU A 116 11.016 -7.759 28.073 1.00 0.83 C
-ATOM 931 CD2 LEU A 116 9.712 -5.668 27.638 1.00 0.83 C
-ATOM 932 N ARG A 117 15.460 -5.311 29.865 1.00 0.73 N
-ATOM 933 CA ARG A 117 16.710 -4.575 29.849 1.00 0.73 C
-ATOM 934 C ARG A 117 17.651 -4.966 28.716 1.00 0.73 C
-ATOM 935 O ARG A 117 18.156 -4.105 28.000 1.00 0.73 O
-ATOM 936 CB ARG A 117 17.384 -4.787 31.214 1.00 0.73 C
-ATOM 937 CG ARG A 117 18.818 -4.235 31.347 1.00 0.73 C
-ATOM 938 CD ARG A 117 19.346 -4.137 32.783 1.00 0.73 C
-ATOM 939 NE ARG A 117 19.013 -5.405 33.506 1.00 0.73 N
-ATOM 940 CZ ARG A 117 18.045 -5.483 34.433 1.00 0.73 C
-ATOM 941 NH1 ARG A 117 17.308 -4.423 34.743 1.00 0.73 N
-ATOM 942 NH2 ARG A 117 17.811 -6.635 35.045 1.00 0.73 N
-ATOM 943 N ASP A 118 17.827 -6.271 28.472 1.00 0.80 N
-ATOM 944 CA ASP A 118 18.708 -6.787 27.444 1.00 0.80 C
-ATOM 945 C ASP A 118 17.959 -7.123 26.148 1.00 0.80 C
-ATOM 946 O ASP A 118 18.373 -7.964 25.353 1.00 0.80 O
-ATOM 947 CB ASP A 118 19.433 -8.038 27.996 1.00 0.80 C
-ATOM 948 CG ASP A 118 20.490 -7.678 29.029 1.00 0.80 C
-ATOM 949 OD1 ASP A 118 20.132 -7.145 30.113 1.00 0.80 O
-ATOM 950 OD2 ASP A 118 21.674 -7.989 28.755 1.00 0.80 O
-ATOM 951 N ALA A 119 16.819 -6.458 25.883 1.00 0.88 N
-ATOM 952 CA ALA A 119 16.041 -6.682 24.683 1.00 0.88 C
-ATOM 953 C ALA A 119 16.322 -5.633 23.614 1.00 0.88 C
-ATOM 954 O ALA A 119 16.295 -4.422 23.861 1.00 0.88 O
-ATOM 955 CB ALA A 119 14.541 -6.692 25.018 1.00 0.88 C
-ATOM 956 N VAL A 120 16.605 -6.087 22.375 1.00 0.88 N
-ATOM 957 CA VAL A 120 16.769 -5.229 21.209 1.00 0.88 C
-ATOM 958 C VAL A 120 15.483 -4.483 20.867 1.00 0.88 C
-ATOM 959 O VAL A 120 14.391 -5.039 20.939 1.00 0.88 O
-ATOM 960 CB VAL A 120 17.269 -6.040 20.016 1.00 0.88 C
-ATOM 961 CG1 VAL A 120 17.293 -5.219 18.719 1.00 0.88 C
-ATOM 962 CG2 VAL A 120 18.698 -6.524 20.314 1.00 0.88 C
-ATOM 963 N LEU A 121 15.578 -3.191 20.490 1.00 0.89 N
-ATOM 964 CA LEU A 121 14.424 -2.360 20.204 1.00 0.89 C
-ATOM 965 C LEU A 121 14.350 -2.052 18.717 1.00 0.89 C
-ATOM 966 O LEU A 121 15.273 -1.506 18.121 1.00 0.89 O
-ATOM 967 CB LEU A 121 14.562 -1.016 20.969 1.00 0.89 C
-ATOM 968 CG LEU A 121 13.292 -0.206 21.334 1.00 0.89 C
-ATOM 969 CD1 LEU A 121 13.587 1.296 21.226 1.00 0.89 C
-ATOM 970 CD2 LEU A 121 12.023 -0.534 20.541 1.00 0.89 C
-ATOM 971 N LEU A 122 13.219 -2.362 18.078 1.00 0.91 N
-ATOM 972 CA LEU A 122 12.959 -1.962 16.713 1.00 0.91 C
-ATOM 973 C LEU A 122 11.742 -1.064 16.716 1.00 0.91 C
-ATOM 974 O LEU A 122 10.648 -1.451 17.105 1.00 0.91 O
-ATOM 975 CB LEU A 122 12.735 -3.203 15.821 1.00 0.91 C
-ATOM 976 CG LEU A 122 12.202 -2.933 14.397 1.00 0.91 C
-ATOM 977 CD1 LEU A 122 13.120 -2.025 13.569 1.00 0.91 C
-ATOM 978 CD2 LEU A 122 11.979 -4.261 13.667 1.00 0.91 C
-ATOM 979 N VAL A 123 11.893 0.198 16.295 1.00 0.91 N
-ATOM 980 CA VAL A 123 10.765 1.103 16.183 1.00 0.91 C
-ATOM 981 C VAL A 123 10.294 1.131 14.741 1.00 0.91 C
-ATOM 982 O VAL A 123 11.053 1.396 13.814 1.00 0.91 O
-ATOM 983 CB VAL A 123 11.080 2.499 16.709 1.00 0.91 C
-ATOM 984 CG1 VAL A 123 9.837 3.409 16.646 1.00 0.91 C
-ATOM 985 CG2 VAL A 123 11.549 2.366 18.170 1.00 0.91 C
-ATOM 986 N PHE A 124 9.004 0.843 14.502 1.00 0.90 N
-ATOM 987 CA PHE A 124 8.425 0.904 13.176 1.00 0.90 C
-ATOM 988 C PHE A 124 7.620 2.184 13.073 1.00 0.90 C
-ATOM 989 O PHE A 124 6.559 2.336 13.676 1.00 0.90 O
-ATOM 990 CB PHE A 124 7.498 -0.314 12.883 1.00 0.90 C
-ATOM 991 CG PHE A 124 8.180 -1.523 12.278 1.00 0.90 C
-ATOM 992 CD1 PHE A 124 9.190 -1.416 11.303 1.00 0.90 C
-ATOM 993 CD2 PHE A 124 7.700 -2.807 12.597 1.00 0.90 C
-ATOM 994 CE1 PHE A 124 9.687 -2.552 10.651 1.00 0.90 C
-ATOM 995 CE2 PHE A 124 8.205 -3.949 11.958 1.00 0.90 C
-ATOM 996 CZ PHE A 124 9.193 -3.818 10.976 1.00 0.90 C
-ATOM 997 N ALA A 125 8.110 3.150 12.276 1.00 0.90 N
-ATOM 998 CA ALA A 125 7.386 4.368 11.996 1.00 0.90 C
-ATOM 999 C ALA A 125 6.432 4.112 10.839 1.00 0.90 C
-ATOM 1000 O ALA A 125 6.739 4.341 9.671 1.00 0.90 O
-ATOM 1001 CB ALA A 125 8.375 5.510 11.707 1.00 0.90 C
-ATOM 1002 N ASN A 126 5.252 3.565 11.179 1.00 0.88 N
-ATOM 1003 CA ASN A 126 4.268 3.074 10.241 1.00 0.88 C
-ATOM 1004 C ASN A 126 3.320 4.172 9.782 1.00 0.88 C
-ATOM 1005 O ASN A 126 3.181 5.217 10.414 1.00 0.88 O
-ATOM 1006 CB ASN A 126 3.499 1.877 10.873 1.00 0.88 C
-ATOM 1007 CG ASN A 126 2.571 1.179 9.887 1.00 0.88 C
-ATOM 1008 OD1 ASN A 126 2.877 0.951 8.714 1.00 0.88 O
-ATOM 1009 ND2 ASN A 126 1.347 0.854 10.344 1.00 0.88 N
-ATOM 1010 N LYS A 127 2.639 3.922 8.640 1.00 0.82 N
-ATOM 1011 CA LYS A 127 1.713 4.831 7.989 1.00 0.82 C
-ATOM 1012 C LYS A 127 2.434 6.022 7.404 1.00 0.82 C
-ATOM 1013 O LYS A 127 2.014 7.177 7.482 1.00 0.82 O
-ATOM 1014 CB LYS A 127 0.519 5.222 8.883 1.00 0.82 C
-ATOM 1015 CG LYS A 127 -0.373 4.024 9.238 1.00 0.82 C
-ATOM 1016 CD LYS A 127 -1.507 4.461 10.169 1.00 0.82 C
-ATOM 1017 CE LYS A 127 -2.328 3.328 10.768 1.00 0.82 C
-ATOM 1018 NZ LYS A 127 -3.341 3.900 11.673 1.00 0.82 N
-ATOM 1019 N GLN A 128 3.572 5.719 6.759 1.00 0.80 N
-ATOM 1020 CA GLN A 128 4.439 6.684 6.135 1.00 0.80 C
-ATOM 1021 C GLN A 128 3.903 7.158 4.794 1.00 0.80 C
-ATOM 1022 O GLN A 128 4.362 8.147 4.228 1.00 0.80 O
-ATOM 1023 CB GLN A 128 5.856 6.075 5.994 1.00 0.80 C
-ATOM 1024 CG GLN A 128 6.987 7.123 5.906 1.00 0.80 C
-ATOM 1025 CD GLN A 128 7.173 7.928 7.193 1.00 0.80 C
-ATOM 1026 OE1 GLN A 128 8.013 7.622 8.046 1.00 0.80 O
-ATOM 1027 NE2 GLN A 128 6.413 9.035 7.322 1.00 0.80 N
-ATOM 1028 N ASP A 129 2.884 6.460 4.277 1.00 0.80 N
-ATOM 1029 CA ASP A 129 2.133 6.804 3.098 1.00 0.80 C
-ATOM 1030 C ASP A 129 1.123 7.940 3.287 1.00 0.80 C
-ATOM 1031 O ASP A 129 0.743 8.622 2.333 1.00 0.80 O
-ATOM 1032 CB ASP A 129 1.418 5.513 2.617 1.00 0.80 C
-ATOM 1033 CG ASP A 129 0.446 4.938 3.648 1.00 0.80 C
-ATOM 1034 OD1 ASP A 129 0.845 4.798 4.836 1.00 0.80 O
-ATOM 1035 OD2 ASP A 129 -0.704 4.628 3.258 1.00 0.80 O
-ATOM 1036 N LEU A 130 0.658 8.169 4.534 1.00 0.78 N
-ATOM 1037 CA LEU A 130 -0.311 9.199 4.843 1.00 0.78 C
-ATOM 1038 C LEU A 130 0.234 10.631 4.676 1.00 0.78 C
-ATOM 1039 O LEU A 130 1.337 10.914 5.144 1.00 0.78 O
-ATOM 1040 CB LEU A 130 -0.979 8.988 6.231 1.00 0.78 C
-ATOM 1041 CG LEU A 130 -1.835 7.701 6.325 1.00 0.78 C
-ATOM 1042 CD1 LEU A 130 -2.592 7.617 7.654 1.00 0.78 C
-ATOM 1043 CD2 LEU A 130 -2.859 7.592 5.188 1.00 0.78 C
-ATOM 1044 N PRO A 131 -0.487 11.576 4.040 1.00 0.75 N
-ATOM 1045 CA PRO A 131 0.034 12.879 3.611 1.00 0.75 C
-ATOM 1046 C PRO A 131 0.745 13.726 4.634 1.00 0.75 C
-ATOM 1047 O PRO A 131 1.790 14.290 4.331 1.00 0.75 O
-ATOM 1048 CB PRO A 131 -1.211 13.589 3.066 1.00 0.75 C
-ATOM 1049 CG PRO A 131 -1.976 12.453 2.399 1.00 0.75 C
-ATOM 1050 CD PRO A 131 -1.745 11.282 3.349 1.00 0.75 C
-ATOM 1051 N ASN A 132 0.193 13.850 5.849 1.00 0.76 N
-ATOM 1052 CA ASN A 132 0.879 14.530 6.927 1.00 0.76 C
-ATOM 1053 C ASN A 132 1.334 13.507 7.957 1.00 0.76 C
-ATOM 1054 O ASN A 132 1.006 13.585 9.138 1.00 0.76 O
-ATOM 1055 CB ASN A 132 -0.025 15.610 7.578 1.00 0.76 C
-ATOM 1056 CG ASN A 132 -0.006 16.897 6.760 1.00 0.76 C
-ATOM 1057 OD1 ASN A 132 1.051 17.369 6.336 1.00 0.76 O
-ATOM 1058 ND2 ASN A 132 -1.179 17.542 6.589 1.00 0.76 N
-ATOM 1059 N ALA A 133 2.130 12.513 7.544 1.00 0.83 N
-ATOM 1060 CA ALA A 133 2.784 11.600 8.449 1.00 0.83 C
-ATOM 1061 C ALA A 133 4.149 12.129 8.843 1.00 0.83 C
-ATOM 1062 O ALA A 133 4.861 12.741 8.054 1.00 0.83 O
-ATOM 1063 CB ALA A 133 2.889 10.214 7.809 1.00 0.83 C
-ATOM 1064 N MET A 134 4.529 11.968 10.122 1.00 0.80 N
-ATOM 1065 CA MET A 134 5.855 12.304 10.611 1.00 0.80 C
-ATOM 1066 C MET A 134 6.903 11.434 9.961 1.00 0.80 C
-ATOM 1067 O MET A 134 6.668 10.259 9.718 1.00 0.80 O
-ATOM 1068 CB MET A 134 5.923 12.096 12.136 1.00 0.80 C
-ATOM 1069 CG MET A 134 5.107 13.145 12.889 1.00 0.80 C
-ATOM 1070 SD MET A 134 4.593 12.661 14.548 1.00 0.80 S
-ATOM 1071 CE MET A 134 5.910 13.579 15.362 1.00 0.80 C
-ATOM 1072 N ASN A 135 8.099 11.959 9.657 1.00 0.80 N
-ATOM 1073 CA ASN A 135 9.159 11.095 9.177 1.00 0.80 C
-ATOM 1074 C ASN A 135 9.829 10.353 10.328 1.00 0.80 C
-ATOM 1075 O ASN A 135 9.642 10.665 11.501 1.00 0.80 O
-ATOM 1076 CB ASN A 135 10.145 11.859 8.255 1.00 0.80 C
-ATOM 1077 CG ASN A 135 10.908 12.965 8.960 1.00 0.80 C
-ATOM 1078 OD1 ASN A 135 10.924 13.108 10.187 1.00 0.80 O
-ATOM 1079 ND2 ASN A 135 11.621 13.786 8.180 1.00 0.80 N
-ATOM 1080 N ALA A 136 10.665 9.345 10.018 1.00 0.85 N
-ATOM 1081 CA ALA A 136 11.409 8.620 11.030 1.00 0.85 C
-ATOM 1082 C ALA A 136 12.282 9.512 11.918 1.00 0.85 C
-ATOM 1083 O ALA A 136 12.444 9.255 13.108 1.00 0.85 O
-ATOM 1084 CB ALA A 136 12.246 7.521 10.354 1.00 0.85 C
-ATOM 1085 N ALA A 137 12.829 10.618 11.379 1.00 0.83 N
-ATOM 1086 CA ALA A 137 13.534 11.606 12.171 1.00 0.83 C
-ATOM 1087 C ALA A 137 12.684 12.329 13.224 1.00 0.83 C
-ATOM 1088 O ALA A 137 13.047 12.362 14.394 1.00 0.83 O
-ATOM 1089 CB ALA A 137 14.175 12.626 11.217 1.00 0.83 C
-ATOM 1090 N GLU A 138 11.485 12.837 12.851 1.00 0.79 N
-ATOM 1091 CA GLU A 138 10.524 13.429 13.776 1.00 0.79 C
-ATOM 1092 C GLU A 138 10.104 12.458 14.874 1.00 0.79 C
-ATOM 1093 O GLU A 138 10.044 12.805 16.054 1.00 0.79 O
-ATOM 1094 CB GLU A 138 9.198 13.847 13.084 1.00 0.79 C
-ATOM 1095 CG GLU A 138 9.189 15.165 12.276 1.00 0.79 C
-ATOM 1096 CD GLU A 138 7.765 15.720 12.263 1.00 0.79 C
-ATOM 1097 OE1 GLU A 138 7.317 16.221 13.327 1.00 0.79 O
-ATOM 1098 OE2 GLU A 138 7.079 15.577 11.217 1.00 0.79 O
-ATOM 1099 N ILE A 139 9.814 11.191 14.512 1.00 0.85 N
-ATOM 1100 CA ILE A 139 9.472 10.147 15.468 1.00 0.85 C
-ATOM 1101 C ILE A 139 10.619 9.845 16.438 1.00 0.85 C
-ATOM 1102 O ILE A 139 10.411 9.760 17.643 1.00 0.85 O
-ATOM 1103 CB ILE A 139 8.981 8.878 14.769 1.00 0.85 C
-ATOM 1104 CG1 ILE A 139 7.734 9.132 13.885 1.00 0.85 C
-ATOM 1105 CG2 ILE A 139 8.650 7.774 15.795 1.00 0.85 C
-ATOM 1106 CD1 ILE A 139 6.477 9.555 14.657 1.00 0.85 C
-ATOM 1107 N THR A 140 11.879 9.751 15.965 1.00 0.85 N
-ATOM 1108 CA THR A 140 13.071 9.565 16.806 1.00 0.85 C
-ATOM 1109 C THR A 140 13.250 10.655 17.837 1.00 0.85 C
-ATOM 1110 O THR A 140 13.459 10.362 19.015 1.00 0.85 O
-ATOM 1111 CB THR A 140 14.337 9.481 15.956 1.00 0.85 C
-ATOM 1112 OG1 THR A 140 14.329 8.246 15.257 1.00 0.85 O
-ATOM 1113 CG2 THR A 140 15.653 9.507 16.748 1.00 0.85 C
-ATOM 1114 N ASP A 141 13.119 11.933 17.450 1.00 0.82 N
-ATOM 1115 CA ASP A 141 13.126 13.053 18.370 1.00 0.82 C
-ATOM 1116 C ASP A 141 11.934 13.066 19.332 1.00 0.82 C
-ATOM 1117 O ASP A 141 12.097 13.179 20.548 1.00 0.82 O
-ATOM 1118 CB ASP A 141 13.184 14.354 17.535 1.00 0.82 C
-ATOM 1119 CG ASP A 141 14.631 14.688 17.208 1.00 0.82 C
-ATOM 1120 OD1 ASP A 141 15.336 13.817 16.635 1.00 0.82 O
-ATOM 1121 OD2 ASP A 141 15.049 15.818 17.564 1.00 0.82 O
-ATOM 1122 N LYS A 142 10.688 12.870 18.850 1.00 0.82 N
-ATOM 1123 CA LYS A 142 9.514 12.861 19.710 1.00 0.82 C
-ATOM 1124 C LYS A 142 9.500 11.738 20.734 1.00 0.82 C
-ATOM 1125 O LYS A 142 9.172 11.935 21.911 1.00 0.82 O
-ATOM 1126 CB LYS A 142 8.205 12.833 18.877 1.00 0.82 C
-ATOM 1127 CG LYS A 142 7.621 14.226 18.570 1.00 0.82 C
-ATOM 1128 CD LYS A 142 7.355 15.103 19.808 1.00 0.82 C
-ATOM 1129 CE LYS A 142 6.494 14.415 20.869 1.00 0.82 C
-ATOM 1130 NZ LYS A 142 6.511 15.197 22.116 1.00 0.82 N
-ATOM 1131 N LEU A 143 9.917 10.534 20.318 1.00 0.86 N
-ATOM 1132 CA LEU A 143 10.071 9.410 21.209 1.00 0.86 C
-ATOM 1133 C LEU A 143 11.332 9.540 22.041 1.00 0.86 C
-ATOM 1134 O LEU A 143 11.491 8.877 23.058 1.00 0.86 O
-ATOM 1135 CB LEU A 143 10.141 8.081 20.430 1.00 0.86 C
-ATOM 1136 CG LEU A 143 8.913 7.722 19.567 1.00 0.86 C
-ATOM 1137 CD1 LEU A 143 8.986 6.236 19.209 1.00 0.86 C
-ATOM 1138 CD2 LEU A 143 7.555 8.049 20.197 1.00 0.86 C
-ATOM 1139 N GLY A 144 12.249 10.453 21.663 1.00 0.84 N
-ATOM 1140 CA GLY A 144 13.560 10.647 22.266 1.00 0.84 C
-ATOM 1141 C GLY A 144 14.412 9.416 22.292 1.00 0.84 C
-ATOM 1142 O GLY A 144 15.019 9.085 23.302 1.00 0.84 O
-ATOM 1143 N LEU A 145 14.512 8.719 21.151 1.00 0.84 N
-ATOM 1144 CA LEU A 145 15.299 7.503 21.026 1.00 0.84 C
-ATOM 1145 C LEU A 145 16.788 7.802 21.093 1.00 0.84 C
-ATOM 1146 O LEU A 145 17.597 6.996 21.539 1.00 0.84 O
-ATOM 1147 CB LEU A 145 14.964 6.752 19.722 1.00 0.84 C
-ATOM 1148 CG LEU A 145 13.527 6.206 19.647 1.00 0.84 C
-ATOM 1149 CD1 LEU A 145 13.225 5.739 18.221 1.00 0.84 C
-ATOM 1150 CD2 LEU A 145 13.292 5.057 20.632 1.00 0.84 C
-ATOM 1151 N HIS A 146 17.178 9.045 20.761 1.00 0.75 N
-ATOM 1152 CA HIS A 146 18.545 9.516 20.921 1.00 0.75 C
-ATOM 1153 C HIS A 146 18.979 9.694 22.375 1.00 0.75 C
-ATOM 1154 O HIS A 146 20.160 9.866 22.669 1.00 0.75 O
-ATOM 1155 CB HIS A 146 18.809 10.801 20.096 1.00 0.75 C
-ATOM 1156 CG HIS A 146 19.222 10.491 18.680 1.00 0.75 C
-ATOM 1157 ND1 HIS A 146 20.287 9.632 18.482 1.00 0.75 N
-ATOM 1158 CD2 HIS A 146 18.789 10.976 17.484 1.00 0.75 C
-ATOM 1159 CE1 HIS A 146 20.486 9.610 17.181 1.00 0.75 C
-ATOM 1160 NE2 HIS A 146 19.606 10.406 16.530 1.00 0.75 N
-ATOM 1161 N SER A 147 18.056 9.605 23.357 1.00 0.78 N
-ATOM 1162 CA SER A 147 18.460 9.525 24.751 1.00 0.78 C
-ATOM 1163 C SER A 147 18.561 8.099 25.262 1.00 0.78 C
-ATOM 1164 O SER A 147 19.010 7.885 26.386 1.00 0.78 O
-ATOM 1165 CB SER A 147 17.613 10.421 25.694 1.00 0.78 C
-ATOM 1166 OG SER A 147 16.250 10.035 25.838 1.00 0.78 O
-ATOM 1167 N LEU A 148 18.275 7.070 24.428 1.00 0.77 N
-ATOM 1168 CA LEU A 148 18.431 5.669 24.793 1.00 0.77 C
-ATOM 1169 C LEU A 148 19.883 5.209 24.668 1.00 0.77 C
-ATOM 1170 O LEU A 148 20.200 4.171 24.092 1.00 0.77 O
-ATOM 1171 CB LEU A 148 17.581 4.720 23.909 1.00 0.77 C
-ATOM 1172 CG LEU A 148 16.052 4.887 23.957 1.00 0.77 C
-ATOM 1173 CD1 LEU A 148 15.416 3.805 23.075 1.00 0.77 C
-ATOM 1174 CD2 LEU A 148 15.488 4.810 25.378 1.00 0.77 C
-ATOM 1175 N ARG A 149 20.825 5.969 25.251 1.00 0.62 N
-ATOM 1176 CA ARG A 149 22.228 5.628 25.302 1.00 0.62 C
-ATOM 1177 C ARG A 149 22.469 4.557 26.354 1.00 0.62 C
-ATOM 1178 O ARG A 149 22.799 4.822 27.508 1.00 0.62 O
-ATOM 1179 CB ARG A 149 23.127 6.882 25.430 1.00 0.62 C
-ATOM 1180 CG ARG A 149 22.658 8.011 26.368 1.00 0.62 C
-ATOM 1181 CD ARG A 149 23.108 7.898 27.832 1.00 0.62 C
-ATOM 1182 NE ARG A 149 21.950 7.512 28.701 1.00 0.62 N
-ATOM 1183 CZ ARG A 149 20.882 8.287 28.940 1.00 0.62 C
-ATOM 1184 NH1 ARG A 149 20.723 9.477 28.366 1.00 0.62 N
-ATOM 1185 NH2 ARG A 149 19.964 7.877 29.810 1.00 0.62 N
-ATOM 1186 N HIS A 150 22.232 3.296 25.946 1.00 0.66 N
-ATOM 1187 CA HIS A 150 22.187 2.154 26.836 1.00 0.66 C
-ATOM 1188 C HIS A 150 21.873 0.893 26.059 1.00 0.66 C
-ATOM 1189 O HIS A 150 22.520 -0.134 26.242 1.00 0.66 O
-ATOM 1190 CB HIS A 150 21.127 2.305 27.962 1.00 0.66 C
-ATOM 1191 CG HIS A 150 21.152 1.183 28.954 1.00 0.66 C
-ATOM 1192 ND1 HIS A 150 19.988 0.503 29.255 1.00 0.66 N
-ATOM 1193 CD2 HIS A 150 22.207 0.634 29.613 1.00 0.66 C
-ATOM 1194 CE1 HIS A 150 20.360 -0.453 30.085 1.00 0.66 C
-ATOM 1195 NE2 HIS A 150 21.690 -0.417 30.336 1.00 0.66 N
-ATOM 1196 N ARG A 151 20.869 0.941 25.158 1.00 0.72 N
-ATOM 1197 CA ARG A 151 20.396 -0.249 24.474 1.00 0.72 C
-ATOM 1198 C ARG A 151 20.534 -0.190 22.974 1.00 0.72 C
-ATOM 1199 O ARG A 151 20.602 0.860 22.345 1.00 0.72 O
-ATOM 1200 CB ARG A 151 18.937 -0.631 24.824 1.00 0.72 C
-ATOM 1201 CG ARG A 151 17.813 0.172 24.133 1.00 0.72 C
-ATOM 1202 CD ARG A 151 16.428 -0.420 24.405 1.00 0.72 C
-ATOM 1203 NE ARG A 151 16.220 -0.392 25.890 1.00 0.72 N
-ATOM 1204 CZ ARG A 151 15.965 -1.469 26.649 1.00 0.72 C
-ATOM 1205 NH1 ARG A 151 15.903 -2.699 26.157 1.00 0.72 N
-ATOM 1206 NH2 ARG A 151 15.729 -1.288 27.947 1.00 0.72 N
-ATOM 1207 N ASN A 152 20.549 -1.383 22.363 1.00 0.83 N
-ATOM 1208 CA ASN A 152 20.549 -1.565 20.935 1.00 0.83 C
-ATOM 1209 C ASN A 152 19.174 -1.221 20.358 1.00 0.83 C
-ATOM 1210 O ASN A 152 18.191 -1.924 20.605 1.00 0.83 O
-ATOM 1211 CB ASN A 152 20.947 -3.043 20.703 1.00 0.83 C
-ATOM 1212 CG ASN A 152 21.377 -3.318 19.274 1.00 0.83 C
-ATOM 1213 OD1 ASN A 152 21.524 -2.412 18.451 1.00 0.83 O
-ATOM 1214 ND2 ASN A 152 21.604 -4.612 18.974 1.00 0.83 N
-ATOM 1215 N TRP A 153 19.074 -0.109 19.601 1.00 0.83 N
-ATOM 1216 CA TRP A 153 17.818 0.350 19.037 1.00 0.83 C
-ATOM 1217 C TRP A 153 17.971 0.739 17.578 1.00 0.83 C
-ATOM 1218 O TRP A 153 19.054 1.054 17.099 1.00 0.83 O
-ATOM 1219 CB TRP A 153 17.157 1.536 19.812 1.00 0.83 C
-ATOM 1220 CG TRP A 153 17.872 2.879 19.771 1.00 0.83 C
-ATOM 1221 CD1 TRP A 153 18.857 3.335 20.600 1.00 0.83 C
-ATOM 1222 CD2 TRP A 153 17.635 3.915 18.798 1.00 0.83 C
-ATOM 1223 NE1 TRP A 153 19.261 4.585 20.199 1.00 0.83 N
-ATOM 1224 CE2 TRP A 153 18.550 4.960 19.091 1.00 0.83 C
-ATOM 1225 CE3 TRP A 153 16.750 4.027 17.726 1.00 0.83 C
-ATOM 1226 CZ2 TRP A 153 18.603 6.096 18.305 1.00 0.83 C
-ATOM 1227 CZ3 TRP A 153 16.807 5.182 16.932 1.00 0.83 C
-ATOM 1228 CH2 TRP A 153 17.734 6.201 17.211 1.00 0.83 C
-ATOM 1229 N TYR A 154 16.848 0.736 16.840 1.00 0.88 N
-ATOM 1230 CA TYR A 154 16.815 1.175 15.466 1.00 0.88 C
-ATOM 1231 C TYR A 154 15.409 1.647 15.171 1.00 0.88 C
-ATOM 1232 O TYR A 154 14.455 1.254 15.838 1.00 0.88 O
-ATOM 1233 CB TYR A 154 17.212 -0.012 14.560 1.00 0.88 C
-ATOM 1234 CG TYR A 154 17.240 0.231 13.077 1.00 0.88 C
-ATOM 1235 CD1 TYR A 154 18.131 1.157 12.513 1.00 0.88 C
-ATOM 1236 CD2 TYR A 154 16.425 -0.536 12.229 1.00 0.88 C
-ATOM 1237 CE1 TYR A 154 18.185 1.328 11.120 1.00 0.88 C
-ATOM 1238 CE2 TYR A 154 16.476 -0.365 10.839 1.00 0.88 C
-ATOM 1239 CZ TYR A 154 17.347 0.576 10.285 1.00 0.88 C
-ATOM 1240 OH TYR A 154 17.370 0.762 8.888 1.00 0.88 O
-ATOM 1241 N ILE A 155 15.251 2.521 14.162 1.00 0.88 N
-ATOM 1242 CA ILE A 155 13.952 2.945 13.685 1.00 0.88 C
-ATOM 1243 C ILE A 155 13.894 2.692 12.194 1.00 0.88 C
-ATOM 1244 O ILE A 155 14.815 2.998 11.444 1.00 0.88 O
-ATOM 1245 CB ILE A 155 13.593 4.393 14.021 1.00 0.88 C
-ATOM 1246 CG1 ILE A 155 12.156 4.750 13.566 1.00 0.88 C
-ATOM 1247 CG2 ILE A 155 14.632 5.354 13.413 1.00 0.88 C
-ATOM 1248 CD1 ILE A 155 11.629 6.039 14.198 1.00 0.88 C
-ATOM 1249 N GLN A 156 12.791 2.092 11.727 1.00 0.86 N
-ATOM 1250 CA GLN A 156 12.565 1.842 10.328 1.00 0.86 C
-ATOM 1251 C GLN A 156 11.234 2.451 9.948 1.00 0.86 C
-ATOM 1252 O GLN A 156 10.209 2.196 10.573 1.00 0.86 O
-ATOM 1253 CB GLN A 156 12.564 0.322 10.066 1.00 0.86 C
-ATOM 1254 CG GLN A 156 12.281 -0.094 8.612 1.00 0.86 C
-ATOM 1255 CD GLN A 156 13.359 0.382 7.643 1.00 0.86 C
-ATOM 1256 OE1 GLN A 156 14.559 0.151 7.827 1.00 0.86 O
-ATOM 1257 NE2 GLN A 156 12.908 1.076 6.576 1.00 0.86 N
-ATOM 1258 N ALA A 157 11.205 3.303 8.907 1.00 0.90 N
-ATOM 1259 CA ALA A 157 9.956 3.807 8.378 1.00 0.90 C
-ATOM 1260 C ALA A 157 9.247 2.746 7.557 1.00 0.90 C
-ATOM 1261 O ALA A 157 9.902 1.973 6.858 1.00 0.90 O
-ATOM 1262 CB ALA A 157 10.205 5.059 7.530 1.00 0.90 C
-ATOM 1263 N THR A 158 7.906 2.659 7.656 1.00 0.90 N
-ATOM 1264 CA THR A 158 7.161 1.581 7.020 1.00 0.90 C
-ATOM 1265 C THR A 158 5.811 2.035 6.528 1.00 0.90 C
-ATOM 1266 O THR A 158 5.204 3.003 6.982 1.00 0.90 O
-ATOM 1267 CB THR A 158 6.895 0.341 7.896 1.00 0.90 C
-ATOM 1268 OG1 THR A 158 6.204 0.644 9.102 1.00 0.90 O
-ATOM 1269 CG2 THR A 158 8.214 -0.295 8.323 1.00 0.90 C
-ATOM 1270 N CYS A 159 5.287 1.276 5.564 1.00 0.89 N
-ATOM 1271 CA CYS A 159 3.878 1.237 5.291 1.00 0.89 C
-ATOM 1272 C CYS A 159 3.454 -0.219 5.373 1.00 0.89 C
-ATOM 1273 O CYS A 159 3.756 -1.027 4.512 1.00 0.89 O
-ATOM 1274 CB CYS A 159 3.625 1.808 3.896 1.00 0.89 C
-ATOM 1275 SG CYS A 159 1.864 1.712 3.438 1.00 0.89 S
-ATOM 1276 N ALA A 160 2.721 -0.615 6.427 1.00 0.91 N
-ATOM 1277 CA ALA A 160 2.281 -1.986 6.614 1.00 0.91 C
-ATOM 1278 C ALA A 160 1.332 -2.497 5.541 1.00 0.91 C
-ATOM 1279 O ALA A 160 1.338 -3.667 5.176 1.00 0.91 O
-ATOM 1280 CB ALA A 160 1.646 -2.148 8.006 1.00 0.91 C
-ATOM 1281 N THR A 161 0.455 -1.638 5.011 1.00 0.85 N
-ATOM 1282 CA THR A 161 -0.464 -2.018 3.949 1.00 0.85 C
-ATOM 1283 C THR A 161 0.177 -2.302 2.599 1.00 0.85 C
-ATOM 1284 O THR A 161 -0.159 -3.310 1.976 1.00 0.85 O
-ATOM 1285 CB THR A 161 -1.563 -0.990 3.780 1.00 0.85 C
-ATOM 1286 OG1 THR A 161 -0.994 0.309 3.800 1.00 0.85 O
-ATOM 1287 CG2 THR A 161 -2.507 -1.085 4.987 1.00 0.85 C
-ATOM 1288 N SER A 162 1.121 -1.462 2.119 1.00 0.85 N
-ATOM 1289 CA SER A 162 1.938 -1.758 0.937 1.00 0.85 C
-ATOM 1290 C SER A 162 2.997 -2.812 1.225 1.00 0.85 C
-ATOM 1291 O SER A 162 3.262 -3.696 0.412 1.00 0.85 O
-ATOM 1292 CB SER A 162 2.614 -0.507 0.314 1.00 0.85 C
-ATOM 1293 OG SER A 162 3.517 0.092 1.234 1.00 0.85 O
-ATOM 1294 N GLY A 163 3.595 -2.760 2.428 1.00 0.89 N
-ATOM 1295 CA GLY A 163 4.517 -3.752 2.957 1.00 0.89 C
-ATOM 1296 C GLY A 163 5.973 -3.398 2.930 1.00 0.89 C
-ATOM 1297 O GLY A 163 6.801 -4.216 3.332 1.00 0.89 O
-ATOM 1298 N ASP A 164 6.348 -2.190 2.476 1.00 0.88 N
-ATOM 1299 CA ASP A 164 7.739 -1.782 2.431 1.00 0.88 C
-ATOM 1300 C ASP A 164 8.293 -1.300 3.770 1.00 0.88 C
-ATOM 1301 O ASP A 164 7.579 -0.876 4.683 1.00 0.88 O
-ATOM 1302 CB ASP A 164 8.045 -0.845 1.237 1.00 0.88 C
-ATOM 1303 CG ASP A 164 7.485 0.558 1.380 1.00 0.88 C
-ATOM 1304 OD1 ASP A 164 6.237 0.689 1.486 1.00 0.88 O
-ATOM 1305 OD2 ASP A 164 8.293 1.516 1.339 1.00 0.88 O
-ATOM 1306 N GLY A 165 9.619 -1.469 3.958 1.00 0.92 N
-ATOM 1307 CA GLY A 165 10.287 -1.220 5.223 1.00 0.92 C
-ATOM 1308 C GLY A 165 10.201 -2.367 6.201 1.00 0.92 C
-ATOM 1309 O GLY A 165 11.000 -2.483 7.128 1.00 0.92 O
-ATOM 1310 N LEU A 166 9.216 -3.273 6.052 1.00 0.89 N
-ATOM 1311 CA LEU A 166 9.058 -4.414 6.933 1.00 0.89 C
-ATOM 1312 C LEU A 166 10.224 -5.381 6.837 1.00 0.89 C
-ATOM 1313 O LEU A 166 10.688 -5.914 7.840 1.00 0.89 O
-ATOM 1314 CB LEU A 166 7.758 -5.218 6.655 1.00 0.89 C
-ATOM 1315 CG LEU A 166 6.419 -4.448 6.700 1.00 0.89 C
-ATOM 1316 CD1 LEU A 166 5.237 -5.428 6.600 1.00 0.89 C
-ATOM 1317 CD2 LEU A 166 6.275 -3.606 7.969 1.00 0.89 C
-ATOM 1318 N TYR A 167 10.744 -5.636 5.620 1.00 0.87 N
-ATOM 1319 CA TYR A 167 11.889 -6.510 5.441 1.00 0.87 C
-ATOM 1320 C TYR A 167 13.156 -5.910 6.009 1.00 0.87 C
-ATOM 1321 O TYR A 167 13.856 -6.552 6.779 1.00 0.87 O
-ATOM 1322 CB TYR A 167 12.063 -6.851 3.939 1.00 0.87 C
-ATOM 1323 CG TYR A 167 13.092 -7.930 3.749 1.00 0.87 C
-ATOM 1324 CD1 TYR A 167 12.749 -9.277 3.933 1.00 0.87 C
-ATOM 1325 CD2 TYR A 167 14.425 -7.596 3.452 1.00 0.87 C
-ATOM 1326 CE1 TYR A 167 13.727 -10.272 3.815 1.00 0.87 C
-ATOM 1327 CE2 TYR A 167 15.405 -8.594 3.350 1.00 0.87 C
-ATOM 1328 CZ TYR A 167 15.051 -9.934 3.531 1.00 0.87 C
-ATOM 1329 OH TYR A 167 16.028 -10.944 3.454 1.00 0.87 O
-ATOM 1330 N GLU A 168 13.435 -4.643 5.693 1.00 0.87 N
-ATOM 1331 CA GLU A 168 14.612 -3.895 6.062 1.00 0.87 C
-ATOM 1332 C GLU A 168 14.740 -3.723 7.572 1.00 0.87 C
-ATOM 1333 O GLU A 168 15.808 -3.870 8.168 1.00 0.87 O
-ATOM 1334 CB GLU A 168 14.582 -2.534 5.316 1.00 0.87 C
-ATOM 1335 CG GLU A 168 14.291 -2.643 3.783 1.00 0.87 C
-ATOM 1336 CD GLU A 168 12.816 -2.577 3.371 1.00 0.87 C
-ATOM 1337 OE1 GLU A 168 12.050 -3.518 3.711 1.00 0.87 O
-ATOM 1338 OE2 GLU A 168 12.422 -1.579 2.724 1.00 0.87 O
-ATOM 1339 N GLY A 169 13.608 -3.473 8.262 1.00 0.91 N
-ATOM 1340 CA GLY A 169 13.592 -3.421 9.720 1.00 0.91 C
-ATOM 1341 C GLY A 169 13.719 -4.767 10.377 1.00 0.91 C
-ATOM 1342 O GLY A 169 14.408 -4.921 11.384 1.00 0.91 O
-ATOM 1343 N LEU A 170 13.069 -5.807 9.822 1.00 0.82 N
-ATOM 1344 CA LEU A 170 13.203 -7.150 10.348 1.00 0.82 C
-ATOM 1345 C LEU A 170 14.544 -7.796 10.032 1.00 0.82 C
-ATOM 1346 O LEU A 170 15.016 -8.612 10.814 1.00 0.82 O
-ATOM 1347 CB LEU A 170 12.051 -8.069 9.889 1.00 0.82 C
-ATOM 1348 CG LEU A 170 10.660 -7.702 10.453 1.00 0.82 C
-ATOM 1349 CD1 LEU A 170 9.614 -8.685 9.928 1.00 0.82 C
-ATOM 1350 CD2 LEU A 170 10.590 -7.654 11.986 1.00 0.82 C
-ATOM 1351 N ASP A 171 15.218 -7.422 8.926 1.00 0.86 N
-ATOM 1352 CA ASP A 171 16.578 -7.812 8.590 1.00 0.86 C
-ATOM 1353 C ASP A 171 17.546 -7.358 9.665 1.00 0.86 C
-ATOM 1354 O ASP A 171 18.258 -8.164 10.267 1.00 0.86 O
-ATOM 1355 CB ASP A 171 16.929 -7.227 7.197 1.00 0.86 C
-ATOM 1356 CG ASP A 171 18.253 -7.736 6.652 1.00 0.86 C
-ATOM 1357 OD1 ASP A 171 18.387 -8.978 6.502 1.00 0.86 O
-ATOM 1358 OD2 ASP A 171 19.123 -6.881 6.359 1.00 0.86 O
-ATOM 1359 N TRP A 172 17.457 -6.064 10.051 1.00 0.84 N
-ATOM 1360 CA TRP A 172 18.228 -5.521 11.146 1.00 0.84 C
-ATOM 1361 C TRP A 172 17.980 -6.271 12.444 1.00 0.84 C
-ATOM 1362 O TRP A 172 18.917 -6.730 13.094 1.00 0.84 O
-ATOM 1363 CB TRP A 172 17.840 -4.034 11.355 1.00 0.84 C
-ATOM 1364 CG TRP A 172 18.638 -3.335 12.444 1.00 0.84 C
-ATOM 1365 CD1 TRP A 172 19.894 -2.809 12.354 1.00 0.84 C
-ATOM 1366 CD2 TRP A 172 18.225 -3.232 13.812 1.00 0.84 C
-ATOM 1367 NE1 TRP A 172 20.306 -2.399 13.596 1.00 0.84 N
-ATOM 1368 CE2 TRP A 172 19.323 -2.640 14.516 1.00 0.84 C
-ATOM 1369 CE3 TRP A 172 17.058 -3.580 14.486 1.00 0.84 C
-ATOM 1370 CZ2 TRP A 172 19.240 -2.414 15.871 1.00 0.84 C
-ATOM 1371 CZ3 TRP A 172 16.977 -3.324 15.859 1.00 0.84 C
-ATOM 1372 CH2 TRP A 172 18.060 -2.744 16.545 1.00 0.84 C
-ATOM 1373 N LEU A 173 16.698 -6.473 12.806 1.00 0.85 N
-ATOM 1374 CA LEU A 173 16.276 -7.157 14.015 1.00 0.85 C
-ATOM 1375 C LEU A 173 16.745 -8.601 14.042 1.00 0.85 C
-ATOM 1376 O LEU A 173 17.308 -9.081 15.022 1.00 0.85 O
-ATOM 1377 CB LEU A 173 14.731 -7.004 14.122 1.00 0.85 C
-ATOM 1378 CG LEU A 173 13.976 -7.547 15.355 1.00 0.85 C
-ATOM 1379 CD1 LEU A 173 13.549 -9.010 15.173 1.00 0.85 C
-ATOM 1380 CD2 LEU A 173 14.728 -7.307 16.667 1.00 0.85 C
-ATOM 1381 N SER A 174 16.606 -9.318 12.917 1.00 0.80 N
-ATOM 1382 CA SER A 174 17.115 -10.664 12.768 1.00 0.80 C
-ATOM 1383 C SER A 174 18.624 -10.768 12.888 1.00 0.80 C
-ATOM 1384 O SER A 174 19.138 -11.634 13.591 1.00 0.80 O
-ATOM 1385 CB SER A 174 16.652 -11.270 11.436 1.00 0.80 C
-ATOM 1386 OG SER A 174 16.844 -12.681 11.460 1.00 0.80 O
-ATOM 1387 N ASN A 175 19.399 -9.845 12.276 1.00 0.83 N
-ATOM 1388 CA ASN A 175 20.828 -9.756 12.538 1.00 0.83 C
-ATOM 1389 C ASN A 175 21.139 -9.502 14.008 1.00 0.83 C
-ATOM 1390 O ASN A 175 21.988 -10.184 14.571 1.00 0.83 O
-ATOM 1391 CB ASN A 175 21.520 -8.649 11.694 1.00 0.83 C
-ATOM 1392 CG ASN A 175 21.777 -9.044 10.244 1.00 0.83 C
-ATOM 1393 OD1 ASN A 175 21.756 -8.188 9.362 1.00 0.83 O
-ATOM 1394 ND2 ASN A 175 22.087 -10.329 9.960 1.00 0.83 N
-ATOM 1395 N GLN A 176 20.424 -8.580 14.686 1.00 0.80 N
-ATOM 1396 CA GLN A 176 20.677 -8.311 16.090 1.00 0.80 C
-ATOM 1397 C GLN A 176 20.455 -9.496 17.011 1.00 0.80 C
-ATOM 1398 O GLN A 176 21.296 -9.774 17.856 1.00 0.80 O
-ATOM 1399 CB GLN A 176 19.859 -7.118 16.634 1.00 0.80 C
-ATOM 1400 CG GLN A 176 20.047 -5.767 15.905 1.00 0.80 C
-ATOM 1401 CD GLN A 176 21.495 -5.476 15.512 1.00 0.80 C
-ATOM 1402 OE1 GLN A 176 22.375 -5.320 16.363 1.00 0.80 O
-ATOM 1403 NE2 GLN A 176 21.769 -5.407 14.192 1.00 0.80 N
-ATOM 1404 N LEU A 177 19.358 -10.268 16.847 1.00 0.77 N
-ATOM 1405 CA LEU A 177 19.146 -11.482 17.619 1.00 0.77 C
-ATOM 1406 C LEU A 177 20.170 -12.565 17.323 1.00 0.77 C
-ATOM 1407 O LEU A 177 20.549 -13.327 18.207 1.00 0.77 O
-ATOM 1408 CB LEU A 177 17.725 -12.078 17.472 1.00 0.77 C
-ATOM 1409 CG LEU A 177 16.583 -11.443 18.306 1.00 0.77 C
-ATOM 1410 CD1 LEU A 177 17.057 -10.641 19.517 1.00 0.77 C
-ATOM 1411 CD2 LEU A 177 15.665 -10.578 17.452 1.00 0.77 C
-ATOM 1412 N ARG A 178 20.671 -12.633 16.076 1.00 0.68 N
-ATOM 1413 CA ARG A 178 21.679 -13.588 15.644 1.00 0.68 C
-ATOM 1414 C ARG A 178 22.987 -13.517 16.433 1.00 0.68 C
-ATOM 1415 O ARG A 178 23.698 -14.511 16.549 1.00 0.68 O
-ATOM 1416 CB ARG A 178 21.961 -13.426 14.123 1.00 0.68 C
-ATOM 1417 CG ARG A 178 21.768 -14.723 13.317 1.00 0.68 C
-ATOM 1418 CD ARG A 178 22.058 -14.577 11.819 1.00 0.68 C
-ATOM 1419 NE ARG A 178 20.968 -13.770 11.173 1.00 0.68 N
-ATOM 1420 CZ ARG A 178 19.900 -14.278 10.556 1.00 0.68 C
-ATOM 1421 NH1 ARG A 178 19.526 -15.533 10.728 1.00 0.68 N
-ATOM 1422 NH2 ARG A 178 19.154 -13.488 9.797 1.00 0.68 N
-ATOM 1423 N ASN A 179 23.332 -12.331 16.978 1.00 0.69 N
-ATOM 1424 CA ASN A 179 24.497 -12.158 17.832 1.00 0.69 C
-ATOM 1425 C ASN A 179 24.174 -11.462 19.156 1.00 0.69 C
-ATOM 1426 O ASN A 179 25.051 -10.899 19.808 1.00 0.69 O
-ATOM 1427 CB ASN A 179 25.647 -11.464 17.056 1.00 0.69 C
-ATOM 1428 CG ASN A 179 25.268 -10.115 16.451 1.00 0.69 C
-ATOM 1429 OD1 ASN A 179 25.270 -9.934 15.232 1.00 0.69 O
-ATOM 1430 ND2 ASN A 179 24.983 -9.122 17.320 1.00 0.69 N
-ATOM 1431 N GLN A 180 22.891 -11.453 19.561 1.00 0.52 N
-ATOM 1432 CA GLN A 180 22.433 -11.001 20.872 1.00 0.52 C
-ATOM 1433 C GLN A 180 22.832 -11.987 21.952 1.00 0.52 C
-ATOM 1434 O GLN A 180 23.217 -11.612 23.061 1.00 0.52 O
-ATOM 1435 CB GLN A 180 20.889 -10.791 20.895 1.00 0.52 C
-ATOM 1436 CG GLN A 180 20.158 -11.097 22.232 1.00 0.52 C
-ATOM 1437 CD GLN A 180 18.992 -10.174 22.541 1.00 0.52 C
-ATOM 1438 OE1 GLN A 180 18.612 -9.293 21.766 1.00 0.52 O
-ATOM 1439 NE2 GLN A 180 18.391 -10.376 23.730 1.00 0.52 N
-ATOM 1440 N LYS A 181 22.679 -13.281 21.645 1.00 0.66 N
-ATOM 1441 CA LYS A 181 22.792 -14.362 22.575 1.00 0.66 C
-ATOM 1442 C LYS A 181 22.930 -15.670 21.755 1.00 0.66 C
-ATOM 1443 O LYS A 181 22.687 -15.623 20.516 1.00 0.66 O
-ATOM 1444 CB LYS A 181 21.528 -14.453 23.465 1.00 0.66 C
-ATOM 1445 CG LYS A 181 21.863 -14.915 24.883 1.00 0.66 C
-ATOM 1446 CD LYS A 181 20.639 -14.901 25.801 1.00 0.66 C
-ATOM 1447 CE LYS A 181 20.981 -15.459 27.179 1.00 0.66 C
-ATOM 1448 NZ LYS A 181 19.852 -15.246 28.107 1.00 0.66 N
-ATOM 1449 OXT LYS A 181 23.220 -16.732 22.364 1.00 0.66 O
-TER 1450 LYS A 181
-ATOM 1451 N GLY B 2 -18.054 -24.425 26.791 1.00 0.72 N
-ATOM 1452 CA GLY B 2 -17.041 -25.232 26.020 1.00 0.72 C
-ATOM 1453 C GLY B 2 -17.684 -26.410 25.393 1.00 0.72 C
-ATOM 1454 O GLY B 2 -18.464 -26.262 24.468 1.00 0.72 O
-ATOM 1455 N ASN B 3 -17.480 -27.601 25.976 1.00 0.79 N
-ATOM 1456 CA ASN B 3 -18.124 -28.849 25.582 1.00 0.79 C
-ATOM 1457 C ASN B 3 -19.657 -28.721 25.510 1.00 0.79 C
-ATOM 1458 O ASN B 3 -20.294 -29.165 24.560 1.00 0.79 O
-ATOM 1459 CB ASN B 3 -17.636 -29.935 26.579 1.00 0.79 C
-ATOM 1460 CG ASN B 3 -18.292 -31.294 26.363 1.00 0.79 C
-ATOM 1461 OD1 ASN B 3 -18.315 -31.836 25.258 1.00 0.79 O
-ATOM 1462 ND2 ASN B 3 -18.842 -31.871 27.450 1.00 0.79 N
-ATOM 1463 N ILE B 4 -20.277 -27.989 26.462 1.00 0.82 N
-ATOM 1464 CA ILE B 4 -21.693 -27.628 26.399 1.00 0.82 C
-ATOM 1465 C ILE B 4 -22.099 -26.882 25.117 1.00 0.82 C
-ATOM 1466 O ILE B 4 -23.184 -27.082 24.581 1.00 0.82 O
-ATOM 1467 CB ILE B 4 -22.157 -26.834 27.626 1.00 0.82 C
-ATOM 1468 CG1 ILE B 4 -21.554 -25.413 27.707 1.00 0.82 C
-ATOM 1469 CG2 ILE B 4 -21.815 -27.650 28.890 1.00 0.82 C
-ATOM 1470 CD1 ILE B 4 -22.171 -24.551 28.808 1.00 0.82 C
-ATOM 1471 N PHE B 5 -21.223 -26.013 24.568 1.00 0.82 N
-ATOM 1472 CA PHE B 5 -21.474 -25.274 23.345 1.00 0.82 C
-ATOM 1473 C PHE B 5 -21.211 -26.109 22.107 1.00 0.82 C
-ATOM 1474 O PHE B 5 -21.856 -25.961 21.077 1.00 0.82 O
-ATOM 1475 CB PHE B 5 -20.591 -23.997 23.270 1.00 0.82 C
-ATOM 1476 CG PHE B 5 -21.047 -22.979 24.277 1.00 0.82 C
-ATOM 1477 CD1 PHE B 5 -22.344 -22.455 24.205 1.00 0.82 C
-ATOM 1478 CD2 PHE B 5 -20.185 -22.496 25.272 1.00 0.82 C
-ATOM 1479 CE1 PHE B 5 -22.795 -21.533 25.152 1.00 0.82 C
-ATOM 1480 CE2 PHE B 5 -20.615 -21.542 26.203 1.00 0.82 C
-ATOM 1481 CZ PHE B 5 -21.935 -21.084 26.159 1.00 0.82 C
-ATOM 1482 N ALA B 6 -20.253 -27.042 22.178 1.00 0.81 N
-ATOM 1483 CA ALA B 6 -19.981 -27.985 21.119 1.00 0.81 C
-ATOM 1484 C ALA B 6 -21.147 -28.936 20.869 1.00 0.81 C
-ATOM 1485 O ALA B 6 -21.563 -29.172 19.733 1.00 0.81 O
-ATOM 1486 CB ALA B 6 -18.703 -28.752 21.489 1.00 0.81 C
-ATOM 1487 N ASN B 7 -21.751 -29.456 21.956 1.00 0.80 N
-ATOM 1488 CA ASN B 7 -22.867 -30.375 21.878 1.00 0.80 C
-ATOM 1489 C ASN B 7 -24.138 -29.730 21.378 1.00 0.80 C
-ATOM 1490 O ASN B 7 -24.974 -30.387 20.761 1.00 0.80 O
-ATOM 1491 CB ASN B 7 -23.135 -31.072 23.233 1.00 0.80 C
-ATOM 1492 CG ASN B 7 -21.958 -31.967 23.597 1.00 0.80 C
-ATOM 1493 OD1 ASN B 7 -21.146 -32.366 22.756 1.00 0.80 O
-ATOM 1494 ND2 ASN B 7 -21.876 -32.353 24.884 1.00 0.80 N
-ATOM 1495 N LEU B 8 -24.279 -28.407 21.565 1.00 0.80 N
-ATOM 1496 CA LEU B 8 -25.365 -27.641 20.986 1.00 0.80 C
-ATOM 1497 C LEU B 8 -25.435 -27.802 19.473 1.00 0.80 C
-ATOM 1498 O LEU B 8 -26.446 -28.224 18.911 1.00 0.80 O
-ATOM 1499 CB LEU B 8 -25.151 -26.137 21.307 1.00 0.80 C
-ATOM 1500 CG LEU B 8 -25.973 -25.590 22.478 1.00 0.80 C
-ATOM 1501 CD1 LEU B 8 -25.558 -24.143 22.767 1.00 0.80 C
-ATOM 1502 CD2 LEU B 8 -27.457 -25.636 22.153 1.00 0.80 C
-ATOM 1503 N PHE B 9 -24.317 -27.561 18.773 1.00 0.80 N
-ATOM 1504 CA PHE B 9 -24.301 -27.544 17.325 1.00 0.80 C
-ATOM 1505 C PHE B 9 -24.212 -28.934 16.714 1.00 0.80 C
-ATOM 1506 O PHE B 9 -24.442 -29.098 15.522 1.00 0.80 O
-ATOM 1507 CB PHE B 9 -23.171 -26.615 16.801 1.00 0.80 C
-ATOM 1508 CG PHE B 9 -23.408 -25.195 17.270 1.00 0.80 C
-ATOM 1509 CD1 PHE B 9 -24.438 -24.412 16.714 1.00 0.80 C
-ATOM 1510 CD2 PHE B 9 -22.628 -24.639 18.300 1.00 0.80 C
-ATOM 1511 CE1 PHE B 9 -24.722 -23.134 17.217 1.00 0.80 C
-ATOM 1512 CE2 PHE B 9 -22.924 -23.374 18.825 1.00 0.80 C
-ATOM 1513 CZ PHE B 9 -23.978 -22.628 18.288 1.00 0.80 C
-ATOM 1514 N LYS B 10 -23.962 -29.991 17.517 1.00 0.75 N
-ATOM 1515 CA LYS B 10 -23.724 -31.357 17.068 1.00 0.75 C
-ATOM 1516 C LYS B 10 -24.676 -31.929 16.035 1.00 0.75 C
-ATOM 1517 O LYS B 10 -24.256 -32.592 15.095 1.00 0.75 O
-ATOM 1518 CB LYS B 10 -23.673 -32.328 18.278 1.00 0.75 C
-ATOM 1519 CG LYS B 10 -22.243 -32.708 18.705 1.00 0.75 C
-ATOM 1520 CD LYS B 10 -22.163 -33.612 19.953 1.00 0.75 C
-ATOM 1521 CE LYS B 10 -23.228 -34.704 20.080 1.00 0.75 C
-ATOM 1522 NZ LYS B 10 -23.065 -35.741 19.038 1.00 0.75 N
-ATOM 1523 N GLY B 11 -25.997 -31.701 16.153 1.00 0.73 N
-ATOM 1524 CA GLY B 11 -26.933 -32.305 15.207 1.00 0.73 C
-ATOM 1525 C GLY B 11 -27.045 -31.537 13.926 1.00 0.73 C
-ATOM 1526 O GLY B 11 -27.817 -31.885 13.042 1.00 0.73 O
-ATOM 1527 N LEU B 12 -26.300 -30.430 13.803 1.00 0.76 N
-ATOM 1528 CA LEU B 12 -26.237 -29.692 12.569 1.00 0.76 C
-ATOM 1529 C LEU B 12 -25.095 -30.222 11.711 1.00 0.76 C
-ATOM 1530 O LEU B 12 -24.979 -29.840 10.545 1.00 0.76 O
-ATOM 1531 CB LEU B 12 -25.987 -28.178 12.809 1.00 0.76 C
-ATOM 1532 CG LEU B 12 -27.152 -27.341 13.385 1.00 0.76 C
-ATOM 1533 CD1 LEU B 12 -27.624 -27.737 14.787 1.00 0.76 C
-ATOM 1534 CD2 LEU B 12 -26.704 -25.880 13.446 1.00 0.76 C
-ATOM 1535 N PHE B 13 -24.257 -31.141 12.251 1.00 0.75 N
-ATOM 1536 CA PHE B 13 -23.081 -31.689 11.587 1.00 0.75 C
-ATOM 1537 C PHE B 13 -23.376 -32.669 10.459 1.00 0.75 C
-ATOM 1538 O PHE B 13 -23.082 -33.860 10.525 1.00 0.75 O
-ATOM 1539 CB PHE B 13 -22.074 -32.366 12.572 1.00 0.75 C
-ATOM 1540 CG PHE B 13 -21.502 -31.479 13.641 1.00 0.75 C
-ATOM 1541 CD1 PHE B 13 -21.662 -30.082 13.637 1.00 0.75 C
-ATOM 1542 CD2 PHE B 13 -20.816 -32.082 14.716 1.00 0.75 C
-ATOM 1543 CE1 PHE B 13 -21.283 -29.329 14.744 1.00 0.75 C
-ATOM 1544 CE2 PHE B 13 -20.416 -31.319 15.822 1.00 0.75 C
-ATOM 1545 CZ PHE B 13 -20.698 -29.950 15.837 1.00 0.75 C
-ATOM 1546 N GLY B 14 -23.926 -32.135 9.354 1.00 0.71 N
-ATOM 1547 CA GLY B 14 -23.949 -32.765 8.043 1.00 0.71 C
-ATOM 1548 C GLY B 14 -22.645 -32.527 7.321 1.00 0.71 C
-ATOM 1549 O GLY B 14 -21.604 -32.296 7.921 1.00 0.71 O
-ATOM 1550 N LYS B 15 -22.652 -32.518 5.977 1.00 0.63 N
-ATOM 1551 CA LYS B 15 -21.477 -32.058 5.240 1.00 0.63 C
-ATOM 1552 C LYS B 15 -21.669 -30.644 4.726 1.00 0.63 C
-ATOM 1553 O LYS B 15 -20.822 -30.083 4.034 1.00 0.63 O
-ATOM 1554 CB LYS B 15 -21.129 -33.010 4.071 1.00 0.63 C
-ATOM 1555 CG LYS B 15 -21.935 -32.827 2.773 1.00 0.63 C
-ATOM 1556 CD LYS B 15 -21.309 -33.628 1.622 1.00 0.63 C
-ATOM 1557 CE LYS B 15 -21.933 -33.308 0.263 1.00 0.63 C
-ATOM 1558 NZ LYS B 15 -21.200 -34.021 -0.806 1.00 0.63 N
-ATOM 1559 N LYS B 16 -22.828 -30.039 5.032 1.00 0.68 N
-ATOM 1560 CA LYS B 16 -23.205 -28.725 4.561 1.00 0.68 C
-ATOM 1561 C LYS B 16 -22.312 -27.604 5.076 1.00 0.68 C
-ATOM 1562 O LYS B 16 -22.203 -27.388 6.276 1.00 0.68 O
-ATOM 1563 CB LYS B 16 -24.697 -28.434 4.897 1.00 0.68 C
-ATOM 1564 CG LYS B 16 -25.092 -28.586 6.384 1.00 0.68 C
-ATOM 1565 CD LYS B 16 -26.593 -28.318 6.622 1.00 0.68 C
-ATOM 1566 CE LYS B 16 -27.047 -28.502 8.078 1.00 0.68 C
-ATOM 1567 NZ LYS B 16 -28.510 -28.268 8.200 1.00 0.68 N
-ATOM 1568 N GLU B 17 -21.663 -26.841 4.172 1.00 0.65 N
-ATOM 1569 CA GLU B 17 -20.957 -25.622 4.540 1.00 0.65 C
-ATOM 1570 C GLU B 17 -21.921 -24.582 5.097 1.00 0.65 C
-ATOM 1571 O GLU B 17 -22.864 -24.150 4.434 1.00 0.65 O
-ATOM 1572 CB GLU B 17 -20.178 -25.032 3.334 1.00 0.65 C
-ATOM 1573 CG GLU B 17 -19.491 -23.658 3.582 1.00 0.65 C
-ATOM 1574 CD GLU B 17 -18.949 -23.039 2.292 1.00 0.65 C
-ATOM 1575 OE1 GLU B 17 -19.739 -22.927 1.320 1.00 0.65 O
-ATOM 1576 OE2 GLU B 17 -17.757 -22.638 2.283 1.00 0.65 O
-ATOM 1577 N MET B 18 -21.723 -24.172 6.360 1.00 0.65 N
-ATOM 1578 CA MET B 18 -22.578 -23.203 6.996 1.00 0.65 C
-ATOM 1579 C MET B 18 -21.754 -22.150 7.687 1.00 0.65 C
-ATOM 1580 O MET B 18 -20.631 -22.355 8.145 1.00 0.65 O
-ATOM 1581 CB MET B 18 -23.473 -23.807 8.104 1.00 0.65 C
-ATOM 1582 CG MET B 18 -24.735 -24.523 7.595 1.00 0.65 C
-ATOM 1583 SD MET B 18 -25.904 -25.055 8.899 1.00 0.65 S
-ATOM 1584 CE MET B 18 -25.437 -23.998 10.303 1.00 0.65 C
-ATOM 1585 N ARG B 19 -22.374 -20.976 7.848 1.00 0.70 N
-ATOM 1586 CA ARG B 19 -21.752 -19.863 8.494 1.00 0.70 C
-ATOM 1587 C ARG B 19 -22.755 -19.200 9.411 1.00 0.70 C
-ATOM 1588 O ARG B 19 -23.926 -18.994 9.084 1.00 0.70 O
-ATOM 1589 CB ARG B 19 -21.137 -18.935 7.423 1.00 0.70 C
-ATOM 1590 CG ARG B 19 -21.256 -17.415 7.616 1.00 0.70 C
-ATOM 1591 CD ARG B 19 -20.174 -16.602 6.895 1.00 0.70 C
-ATOM 1592 NE ARG B 19 -20.012 -17.080 5.482 1.00 0.70 N
-ATOM 1593 CZ ARG B 19 -18.933 -17.738 5.023 1.00 0.70 C
-ATOM 1594 NH1 ARG B 19 -17.890 -18.017 5.805 1.00 0.70 N
-ATOM 1595 NH2 ARG B 19 -18.856 -18.065 3.736 1.00 0.70 N
-ATOM 1596 N ILE B 20 -22.276 -18.875 10.624 1.00 0.85 N
-ATOM 1597 CA ILE B 20 -22.991 -18.104 11.614 1.00 0.85 C
-ATOM 1598 C ILE B 20 -22.206 -16.812 11.692 1.00 0.85 C
-ATOM 1599 O ILE B 20 -20.999 -16.797 11.916 1.00 0.85 O
-ATOM 1600 CB ILE B 20 -23.088 -18.797 12.971 1.00 0.85 C
-ATOM 1601 CG1 ILE B 20 -23.934 -20.088 12.842 1.00 0.85 C
-ATOM 1602 CG2 ILE B 20 -23.717 -17.838 14.006 1.00 0.85 C
-ATOM 1603 CD1 ILE B 20 -23.864 -20.994 14.076 1.00 0.85 C
-ATOM 1604 N LEU B 21 -22.874 -15.681 11.435 1.00 0.85 N
-ATOM 1605 CA LEU B 21 -22.232 -14.391 11.324 1.00 0.85 C
-ATOM 1606 C LEU B 21 -22.487 -13.638 12.614 1.00 0.85 C
-ATOM 1607 O LEU B 21 -23.632 -13.466 13.010 1.00 0.85 O
-ATOM 1608 CB LEU B 21 -22.860 -13.646 10.120 1.00 0.85 C
-ATOM 1609 CG LEU B 21 -21.926 -12.777 9.261 1.00 0.85 C
-ATOM 1610 CD1 LEU B 21 -22.729 -12.070 8.163 1.00 0.85 C
-ATOM 1611 CD2 LEU B 21 -21.179 -11.734 10.070 1.00 0.85 C
-ATOM 1612 N MET B 22 -21.441 -13.187 13.328 1.00 0.85 N
-ATOM 1613 CA MET B 22 -21.622 -12.515 14.602 1.00 0.85 C
-ATOM 1614 C MET B 22 -21.072 -11.112 14.483 1.00 0.85 C
-ATOM 1615 O MET B 22 -19.877 -10.890 14.326 1.00 0.85 O
-ATOM 1616 CB MET B 22 -20.954 -13.300 15.755 1.00 0.85 C
-ATOM 1617 CG MET B 22 -21.276 -12.831 17.189 1.00 0.85 C
-ATOM 1618 SD MET B 22 -20.170 -13.518 18.464 1.00 0.85 S
-ATOM 1619 CE MET B 22 -20.443 -15.286 18.137 1.00 0.85 C
-ATOM 1620 N VAL B 23 -21.962 -10.107 14.522 1.00 0.84 N
-ATOM 1621 CA VAL B 23 -21.604 -8.727 14.237 1.00 0.84 C
-ATOM 1622 C VAL B 23 -22.221 -7.794 15.250 1.00 0.84 C
-ATOM 1623 O VAL B 23 -23.011 -8.158 16.112 1.00 0.84 O
-ATOM 1624 CB VAL B 23 -21.980 -8.233 12.841 1.00 0.84 C
-ATOM 1625 CG1 VAL B 23 -21.050 -8.872 11.803 1.00 0.84 C
-ATOM 1626 CG2 VAL B 23 -23.467 -8.502 12.555 1.00 0.84 C
-ATOM 1627 N GLY B 24 -21.797 -6.525 15.192 1.00 0.87 N
-ATOM 1628 CA GLY B 24 -22.182 -5.493 16.131 1.00 0.87 C
-ATOM 1629 C GLY B 24 -21.008 -4.591 16.196 1.00 0.87 C
-ATOM 1630 O GLY B 24 -19.917 -4.984 15.790 1.00 0.87 O
-ATOM 1631 N LEU B 25 -21.198 -3.347 16.655 1.00 0.82 N
-ATOM 1632 CA LEU B 25 -20.150 -2.354 16.848 1.00 0.82 C
-ATOM 1633 C LEU B 25 -18.891 -2.880 17.541 1.00 0.82 C
-ATOM 1634 O LEU B 25 -18.894 -3.920 18.209 1.00 0.82 O
-ATOM 1635 CB LEU B 25 -20.717 -1.181 17.682 1.00 0.82 C
-ATOM 1636 CG LEU B 25 -21.474 -0.072 16.919 1.00 0.82 C
-ATOM 1637 CD1 LEU B 25 -22.356 -0.541 15.759 1.00 0.82 C
-ATOM 1638 CD2 LEU B 25 -22.316 0.732 17.910 1.00 0.82 C
-ATOM 1639 N ASP B 26 -17.762 -2.164 17.416 1.00 0.76 N
-ATOM 1640 CA ASP B 26 -16.566 -2.456 18.173 1.00 0.76 C
-ATOM 1641 C ASP B 26 -16.803 -2.366 19.684 1.00 0.76 C
-ATOM 1642 O ASP B 26 -17.697 -1.658 20.149 1.00 0.76 O
-ATOM 1643 CB ASP B 26 -15.385 -1.577 17.710 1.00 0.76 C
-ATOM 1644 CG ASP B 26 -15.650 -0.117 18.011 1.00 0.76 C
-ATOM 1645 OD1 ASP B 26 -16.631 0.430 17.438 1.00 0.76 O
-ATOM 1646 OD2 ASP B 26 -14.939 0.453 18.869 1.00 0.76 O
-ATOM 1647 N ALA B 27 -16.066 -3.181 20.469 1.00 0.82 N
-ATOM 1648 CA ALA B 27 -16.179 -3.231 21.917 1.00 0.82 C
-ATOM 1649 C ALA B 27 -17.455 -3.869 22.473 1.00 0.82 C
-ATOM 1650 O ALA B 27 -17.587 -4.042 23.684 1.00 0.82 O
-ATOM 1651 CB ALA B 27 -15.937 -1.843 22.543 1.00 0.82 C
-ATOM 1652 N ALA B 28 -18.385 -4.323 21.602 1.00 0.88 N
-ATOM 1653 CA ALA B 28 -19.625 -4.990 21.962 1.00 0.88 C
-ATOM 1654 C ALA B 28 -19.449 -6.302 22.720 1.00 0.88 C
-ATOM 1655 O ALA B 28 -20.289 -6.697 23.523 1.00 0.88 O
-ATOM 1656 CB ALA B 28 -20.445 -5.241 20.688 1.00 0.88 C
-ATOM 1657 N GLY B 29 -18.318 -7.004 22.499 1.00 0.88 N
-ATOM 1658 CA GLY B 29 -17.974 -8.218 23.237 1.00 0.88 C
-ATOM 1659 C GLY B 29 -17.926 -9.465 22.406 1.00 0.88 C
-ATOM 1660 O GLY B 29 -17.873 -10.564 22.942 1.00 0.88 O
-ATOM 1661 N LYS B 30 -17.910 -9.335 21.073 1.00 0.80 N
-ATOM 1662 CA LYS B 30 -17.871 -10.444 20.123 1.00 0.80 C
-ATOM 1663 C LYS B 30 -16.674 -11.381 20.215 1.00 0.80 C
-ATOM 1664 O LYS B 30 -16.832 -12.598 20.241 1.00 0.80 O
-ATOM 1665 CB LYS B 30 -17.930 -9.889 18.684 1.00 0.80 C
-ATOM 1666 CG LYS B 30 -19.115 -8.944 18.468 1.00 0.80 C
-ATOM 1667 CD LYS B 30 -19.254 -8.446 17.027 1.00 0.80 C
-ATOM 1668 CE LYS B 30 -18.072 -7.634 16.488 1.00 0.80 C
-ATOM 1669 NZ LYS B 30 -17.893 -6.375 17.224 1.00 0.80 N
-ATOM 1670 N THR B 31 -15.447 -10.847 20.333 1.00 0.79 N
-ATOM 1671 CA THR B 31 -14.228 -11.625 20.566 1.00 0.79 C
-ATOM 1672 C THR B 31 -14.271 -12.397 21.869 1.00 0.79 C
-ATOM 1673 O THR B 31 -13.898 -13.567 21.964 1.00 0.79 O
-ATOM 1674 CB THR B 31 -13.017 -10.725 20.581 1.00 0.79 C
-ATOM 1675 OG1 THR B 31 -13.155 -9.787 19.523 1.00 0.79 O
-ATOM 1676 CG2 THR B 31 -11.714 -11.519 20.394 1.00 0.79 C
-ATOM 1677 N THR B 32 -14.803 -11.753 22.927 1.00 0.81 N
-ATOM 1678 CA THR B 32 -15.056 -12.363 24.224 1.00 0.81 C
-ATOM 1679 C THR B 32 -16.058 -13.499 24.167 1.00 0.81 C
-ATOM 1680 O THR B 32 -15.836 -14.546 24.774 1.00 0.81 O
-ATOM 1681 CB THR B 32 -15.537 -11.356 25.262 1.00 0.81 C
-ATOM 1682 OG1 THR B 32 -14.619 -10.278 25.348 1.00 0.81 O
-ATOM 1683 CG2 THR B 32 -15.620 -11.990 26.657 1.00 0.81 C
-ATOM 1684 N ILE B 33 -17.176 -13.344 23.413 1.00 0.85 N
-ATOM 1685 CA ILE B 33 -18.135 -14.422 23.174 1.00 0.85 C
-ATOM 1686 C ILE B 33 -17.469 -15.581 22.452 1.00 0.85 C
-ATOM 1687 O ILE B 33 -17.536 -16.708 22.935 1.00 0.85 O
-ATOM 1688 CB ILE B 33 -19.382 -13.964 22.404 1.00 0.85 C
-ATOM 1689 CG1 ILE B 33 -20.184 -12.928 23.227 1.00 0.85 C
-ATOM 1690 CG2 ILE B 33 -20.298 -15.165 22.064 1.00 0.85 C
-ATOM 1691 CD1 ILE B 33 -21.314 -12.262 22.434 1.00 0.85 C
-ATOM 1692 N LEU B 34 -16.717 -15.334 21.351 1.00 0.81 N
-ATOM 1693 CA LEU B 34 -16.029 -16.383 20.600 1.00 0.81 C
-ATOM 1694 C LEU B 34 -15.081 -17.205 21.458 1.00 0.81 C
-ATOM 1695 O LEU B 34 -15.088 -18.436 21.449 1.00 0.81 O
-ATOM 1696 CB LEU B 34 -15.119 -15.784 19.490 1.00 0.81 C
-ATOM 1697 CG LEU B 34 -15.776 -15.280 18.198 1.00 0.81 C
-ATOM 1698 CD1 LEU B 34 -14.649 -14.875 17.231 1.00 0.81 C
-ATOM 1699 CD2 LEU B 34 -16.672 -16.341 17.550 1.00 0.81 C
-ATOM 1700 N TYR B 35 -14.262 -16.513 22.265 1.00 0.77 N
-ATOM 1701 CA TYR B 35 -13.346 -17.128 23.197 1.00 0.77 C
-ATOM 1702 C TYR B 35 -14.039 -17.935 24.291 1.00 0.77 C
-ATOM 1703 O TYR B 35 -13.582 -19.002 24.700 1.00 0.77 O
-ATOM 1704 CB TYR B 35 -12.455 -16.019 23.795 1.00 0.77 C
-ATOM 1705 CG TYR B 35 -11.271 -16.583 24.521 1.00 0.77 C
-ATOM 1706 CD1 TYR B 35 -10.321 -17.375 23.852 1.00 0.77 C
-ATOM 1707 CD2 TYR B 35 -11.101 -16.314 25.885 1.00 0.77 C
-ATOM 1708 CE1 TYR B 35 -9.207 -17.877 24.541 1.00 0.77 C
-ATOM 1709 CE2 TYR B 35 -9.984 -16.804 26.570 1.00 0.77 C
-ATOM 1710 CZ TYR B 35 -9.031 -17.569 25.894 1.00 0.77 C
-ATOM 1711 OH TYR B 35 -7.867 -17.971 26.571 1.00 0.77 O
-ATOM 1712 N LYS B 36 -15.192 -17.457 24.795 1.00 0.78 N
-ATOM 1713 CA LYS B 36 -15.995 -18.199 25.745 1.00 0.78 C
-ATOM 1714 C LYS B 36 -16.553 -19.504 25.242 1.00 0.78 C
-ATOM 1715 O LYS B 36 -16.648 -20.474 26.003 1.00 0.78 O
-ATOM 1716 CB LYS B 36 -17.184 -17.372 26.273 1.00 0.78 C
-ATOM 1717 CG LYS B 36 -16.830 -16.529 27.488 1.00 0.78 C
-ATOM 1718 CD LYS B 36 -16.454 -17.367 28.719 1.00 0.78 C
-ATOM 1719 CE LYS B 36 -15.747 -16.546 29.790 1.00 0.78 C
-ATOM 1720 NZ LYS B 36 -14.520 -15.925 29.238 1.00 0.78 N
-ATOM 1721 N LEU B 37 -16.933 -19.565 23.953 1.00 0.79 N
-ATOM 1722 CA LEU B 37 -17.478 -20.765 23.360 1.00 0.79 C
-ATOM 1723 C LEU B 37 -16.533 -21.940 23.449 1.00 0.79 C
-ATOM 1724 O LEU B 37 -16.986 -23.049 23.726 1.00 0.79 O
-ATOM 1725 CB LEU B 37 -17.912 -20.570 21.890 1.00 0.79 C
-ATOM 1726 CG LEU B 37 -18.953 -19.455 21.668 1.00 0.79 C
-ATOM 1727 CD1 LEU B 37 -19.357 -19.375 20.191 1.00 0.79 C
-ATOM 1728 CD2 LEU B 37 -20.192 -19.586 22.565 1.00 0.79 C
-ATOM 1729 N LYS B 38 -15.209 -21.712 23.273 1.00 0.74 N
-ATOM 1730 CA LYS B 38 -14.152 -22.717 23.353 1.00 0.74 C
-ATOM 1731 C LYS B 38 -14.352 -23.815 22.318 1.00 0.74 C
-ATOM 1732 O LYS B 38 -14.203 -25.003 22.586 1.00 0.74 O
-ATOM 1733 CB LYS B 38 -13.934 -23.284 24.787 1.00 0.74 C
-ATOM 1734 CG LYS B 38 -13.485 -22.210 25.791 1.00 0.74 C
-ATOM 1735 CD LYS B 38 -13.534 -22.665 27.262 1.00 0.74 C
-ATOM 1736 CE LYS B 38 -13.132 -21.541 28.231 1.00 0.74 C
-ATOM 1737 NZ LYS B 38 -13.132 -21.997 29.646 1.00 0.74 N
-ATOM 1738 N LEU B 39 -14.706 -23.384 21.094 1.00 0.73 N
-ATOM 1739 CA LEU B 39 -15.005 -24.241 19.957 1.00 0.73 C
-ATOM 1740 C LEU B 39 -13.806 -24.362 19.028 1.00 0.73 C
-ATOM 1741 O LEU B 39 -13.824 -25.124 18.065 1.00 0.73 O
-ATOM 1742 CB LEU B 39 -16.179 -23.600 19.153 1.00 0.73 C
-ATOM 1743 CG LEU B 39 -17.588 -24.206 19.336 1.00 0.73 C
-ATOM 1744 CD1 LEU B 39 -17.907 -24.648 20.764 1.00 0.73 C
-ATOM 1745 CD2 LEU B 39 -18.644 -23.194 18.875 1.00 0.73 C
-ATOM 1746 N GLY B 40 -12.718 -23.623 19.306 1.00 0.77 N
-ATOM 1747 CA GLY B 40 -11.525 -23.636 18.479 1.00 0.77 C
-ATOM 1748 C GLY B 40 -10.806 -22.333 18.597 1.00 0.77 C
-ATOM 1749 O GLY B 40 -11.255 -21.417 19.284 1.00 0.77 O
-ATOM 1750 N GLU B 41 -9.641 -22.226 17.941 1.00 0.73 N
-ATOM 1751 CA GLU B 41 -8.887 -20.993 17.844 1.00 0.73 C
-ATOM 1752 C GLU B 41 -9.577 -19.875 17.085 1.00 0.73 C
-ATOM 1753 O GLU B 41 -10.307 -20.086 16.121 1.00 0.73 O
-ATOM 1754 CB GLU B 41 -7.480 -21.249 17.268 1.00 0.73 C
-ATOM 1755 CG GLU B 41 -6.566 -21.839 18.362 1.00 0.73 C
-ATOM 1756 CD GLU B 41 -5.180 -22.219 17.866 1.00 0.73 C
-ATOM 1757 OE1 GLU B 41 -5.097 -23.126 17.005 1.00 0.73 O
-ATOM 1758 OE2 GLU B 41 -4.206 -21.639 18.405 1.00 0.73 O
-ATOM 1759 N ILE B 42 -9.344 -18.627 17.533 1.00 0.78 N
-ATOM 1760 CA ILE B 42 -9.860 -17.434 16.891 1.00 0.78 C
-ATOM 1761 C ILE B 42 -8.772 -16.944 15.965 1.00 0.78 C
-ATOM 1762 O ILE B 42 -7.797 -16.367 16.434 1.00 0.78 O
-ATOM 1763 CB ILE B 42 -10.160 -16.322 17.903 1.00 0.78 C
-ATOM 1764 CG1 ILE B 42 -11.119 -16.790 19.019 1.00 0.78 C
-ATOM 1765 CG2 ILE B 42 -10.734 -15.087 17.177 1.00 0.78 C
-ATOM 1766 CD1 ILE B 42 -11.229 -15.771 20.158 1.00 0.78 C
-ATOM 1767 N VAL B 43 -8.881 -17.168 14.639 1.00 0.75 N
-ATOM 1768 CA VAL B 43 -7.849 -16.701 13.720 1.00 0.75 C
-ATOM 1769 C VAL B 43 -8.257 -15.377 13.098 1.00 0.75 C
-ATOM 1770 O VAL B 43 -9.368 -15.221 12.592 1.00 0.75 O
-ATOM 1771 CB VAL B 43 -7.378 -17.727 12.679 1.00 0.75 C
-ATOM 1772 CG1 VAL B 43 -7.268 -19.116 13.336 1.00 0.75 C
-ATOM 1773 CG2 VAL B 43 -8.275 -17.795 11.430 1.00 0.75 C
-ATOM 1774 N THR B 44 -7.365 -14.366 13.134 1.00 0.78 N
-ATOM 1775 CA THR B 44 -7.614 -13.081 12.486 1.00 0.78 C
-ATOM 1776 C THR B 44 -7.075 -13.116 11.077 1.00 0.78 C
-ATOM 1777 O THR B 44 -5.896 -13.366 10.839 1.00 0.78 O
-ATOM 1778 CB THR B 44 -6.985 -11.867 13.166 1.00 0.78 C
-ATOM 1779 OG1 THR B 44 -7.495 -11.719 14.481 1.00 0.78 O
-ATOM 1780 CG2 THR B 44 -7.341 -10.577 12.404 1.00 0.78 C
-ATOM 1781 N THR B 45 -7.933 -12.829 10.085 1.00 0.75 N
-ATOM 1782 CA THR B 45 -7.520 -12.656 8.701 1.00 0.75 C
-ATOM 1783 C THR B 45 -7.818 -11.230 8.311 1.00 0.75 C
-ATOM 1784 O THR B 45 -8.654 -10.559 8.916 1.00 0.75 O
-ATOM 1785 CB THR B 45 -8.168 -13.616 7.699 1.00 0.75 C
-ATOM 1786 OG1 THR B 45 -9.583 -13.491 7.659 1.00 0.75 O
-ATOM 1787 CG2 THR B 45 -7.845 -15.063 8.095 1.00 0.75 C
-ATOM 1788 N ILE B 46 -7.128 -10.702 7.280 1.00 0.71 N
-ATOM 1789 CA ILE B 46 -7.478 -9.400 6.730 1.00 0.71 C
-ATOM 1790 C ILE B 46 -7.691 -9.574 5.227 1.00 0.71 C
-ATOM 1791 O ILE B 46 -6.732 -9.487 4.457 1.00 0.71 O
-ATOM 1792 CB ILE B 46 -6.410 -8.344 7.016 1.00 0.71 C
-ATOM 1793 CG1 ILE B 46 -6.025 -8.358 8.516 1.00 0.71 C
-ATOM 1794 CG2 ILE B 46 -6.945 -6.956 6.608 1.00 0.71 C
-ATOM 1795 CD1 ILE B 46 -5.068 -7.238 8.933 1.00 0.71 C
-ATOM 1796 N PRO B 47 -8.910 -9.843 4.745 1.00 0.73 N
-ATOM 1797 CA PRO B 47 -9.161 -10.074 3.319 1.00 0.73 C
-ATOM 1798 C PRO B 47 -8.923 -8.873 2.425 1.00 0.73 C
-ATOM 1799 O PRO B 47 -8.551 -9.037 1.267 1.00 0.73 O
-ATOM 1800 CB PRO B 47 -10.638 -10.484 3.298 1.00 0.73 C
-ATOM 1801 CG PRO B 47 -10.828 -11.242 4.605 1.00 0.73 C
-ATOM 1802 CD PRO B 47 -9.973 -10.434 5.575 1.00 0.73 C
-ATOM 1803 N THR B 48 -9.163 -7.662 2.945 1.00 0.66 N
-ATOM 1804 CA THR B 48 -9.006 -6.418 2.207 1.00 0.66 C
-ATOM 1805 C THR B 48 -8.534 -5.437 3.237 1.00 0.66 C
-ATOM 1806 O THR B 48 -8.934 -5.540 4.392 1.00 0.66 O
-ATOM 1807 CB THR B 48 -10.295 -5.856 1.598 1.00 0.66 C
-ATOM 1808 OG1 THR B 48 -10.855 -6.764 0.666 1.00 0.66 O
-ATOM 1809 CG2 THR B 48 -10.007 -4.560 0.822 1.00 0.66 C
-ATOM 1810 N ILE B 49 -7.670 -4.453 2.893 1.00 0.59 N
-ATOM 1811 CA ILE B 49 -7.186 -3.483 3.871 1.00 0.59 C
-ATOM 1812 C ILE B 49 -8.291 -2.795 4.689 1.00 0.59 C
-ATOM 1813 O ILE B 49 -9.367 -2.435 4.197 1.00 0.59 O
-ATOM 1814 CB ILE B 49 -6.177 -2.474 3.324 1.00 0.59 C
-ATOM 1815 CG1 ILE B 49 -6.813 -1.448 2.368 1.00 0.59 C
-ATOM 1816 CG2 ILE B 49 -5.028 -3.243 2.636 1.00 0.59 C
-ATOM 1817 CD1 ILE B 49 -5.927 -0.218 2.151 1.00 0.59 C
-ATOM 1818 N GLY B 50 -8.052 -2.713 6.015 1.00 0.62 N
-ATOM 1819 CA GLY B 50 -8.984 -2.155 6.989 1.00 0.62 C
-ATOM 1820 C GLY B 50 -10.110 -3.077 7.374 1.00 0.62 C
-ATOM 1821 O GLY B 50 -10.975 -2.700 8.156 1.00 0.62 O
-ATOM 1822 N PHE B 51 -10.158 -4.303 6.822 1.00 0.64 N
-ATOM 1823 CA PHE B 51 -11.226 -5.234 7.105 1.00 0.64 C
-ATOM 1824 C PHE B 51 -10.677 -6.471 7.770 1.00 0.64 C
-ATOM 1825 O PHE B 51 -10.221 -7.418 7.133 1.00 0.64 O
-ATOM 1826 CB PHE B 51 -11.962 -5.595 5.785 1.00 0.64 C
-ATOM 1827 CG PHE B 51 -13.188 -6.441 5.996 1.00 0.64 C
-ATOM 1828 CD1 PHE B 51 -14.099 -6.159 7.027 1.00 0.64 C
-ATOM 1829 CD2 PHE B 51 -13.424 -7.544 5.163 1.00 0.64 C
-ATOM 1830 CE1 PHE B 51 -15.180 -7.010 7.272 1.00 0.64 C
-ATOM 1831 CE2 PHE B 51 -14.519 -8.382 5.392 1.00 0.64 C
-ATOM 1832 CZ PHE B 51 -15.384 -8.134 6.463 1.00 0.64 C
-ATOM 1833 N ASN B 52 -10.775 -6.482 9.106 1.00 0.66 N
-ATOM 1834 CA ASN B 52 -10.274 -7.557 9.925 1.00 0.66 C
-ATOM 1835 C ASN B 52 -11.422 -8.493 10.240 1.00 0.66 C
-ATOM 1836 O ASN B 52 -12.488 -8.070 10.682 1.00 0.66 O
-ATOM 1837 CB ASN B 52 -9.654 -7.044 11.252 1.00 0.66 C
-ATOM 1838 CG ASN B 52 -8.415 -6.186 11.015 1.00 0.66 C
-ATOM 1839 OD1 ASN B 52 -7.999 -5.859 9.902 1.00 0.66 O
-ATOM 1840 ND2 ASN B 52 -7.760 -5.792 12.130 1.00 0.66 N
-ATOM 1841 N VAL B 53 -11.224 -9.797 9.994 1.00 0.74 N
-ATOM 1842 CA VAL B 53 -12.253 -10.796 10.213 1.00 0.74 C
-ATOM 1843 C VAL B 53 -11.699 -11.827 11.171 1.00 0.74 C
-ATOM 1844 O VAL B 53 -10.598 -12.335 10.978 1.00 0.74 O
-ATOM 1845 CB VAL B 53 -12.718 -11.463 8.915 1.00 0.74 C
-ATOM 1846 CG1 VAL B 53 -13.924 -12.378 9.190 1.00 0.74 C
-ATOM 1847 CG2 VAL B 53 -13.111 -10.383 7.886 1.00 0.74 C
-ATOM 1848 N GLU B 54 -12.447 -12.151 12.244 1.00 0.73 N
-ATOM 1849 CA GLU B 54 -12.067 -13.195 13.174 1.00 0.73 C
-ATOM 1850 C GLU B 54 -12.898 -14.427 12.861 1.00 0.73 C
-ATOM 1851 O GLU B 54 -14.115 -14.342 12.691 1.00 0.73 O
-ATOM 1852 CB GLU B 54 -12.297 -12.818 14.662 1.00 0.73 C
-ATOM 1853 CG GLU B 54 -11.556 -11.553 15.169 1.00 0.73 C
-ATOM 1854 CD GLU B 54 -11.825 -11.258 16.647 1.00 0.73 C
-ATOM 1855 OE1 GLU B 54 -13.009 -11.148 17.065 1.00 0.73 O
-ATOM 1856 OE2 GLU B 54 -10.828 -11.129 17.401 1.00 0.73 O
-ATOM 1857 N THR B 55 -12.263 -15.609 12.753 1.00 0.80 N
-ATOM 1858 CA THR B 55 -12.984 -16.831 12.409 1.00 0.80 C
-ATOM 1859 C THR B 55 -12.661 -17.942 13.385 1.00 0.80 C
-ATOM 1860 O THR B 55 -11.501 -18.234 13.658 1.00 0.80 O
-ATOM 1861 CB THR B 55 -12.719 -17.315 10.983 1.00 0.80 C
-ATOM 1862 OG1 THR B 55 -13.104 -16.326 10.035 1.00 0.80 O
-ATOM 1863 CG2 THR B 55 -13.554 -18.555 10.645 1.00 0.80 C
-ATOM 1864 N VAL B 56 -13.703 -18.610 13.926 1.00 0.79 N
-ATOM 1865 CA VAL B 56 -13.573 -19.859 14.662 1.00 0.79 C
-ATOM 1866 C VAL B 56 -14.289 -20.883 13.812 1.00 0.79 C
-ATOM 1867 O VAL B 56 -15.421 -20.658 13.395 1.00 0.79 O
-ATOM 1868 CB VAL B 56 -14.251 -19.811 16.031 1.00 0.79 C
-ATOM 1869 CG1 VAL B 56 -14.376 -21.209 16.670 1.00 0.79 C
-ATOM 1870 CG2 VAL B 56 -13.449 -18.900 16.971 1.00 0.79 C
-ATOM 1871 N GLU B 57 -13.668 -22.038 13.522 1.00 0.76 N
-ATOM 1872 CA GLU B 57 -14.311 -23.077 12.743 1.00 0.76 C
-ATOM 1873 C GLU B 57 -14.433 -24.293 13.619 1.00 0.76 C
-ATOM 1874 O GLU B 57 -13.479 -24.672 14.291 1.00 0.76 O
-ATOM 1875 CB GLU B 57 -13.523 -23.399 11.453 1.00 0.76 C
-ATOM 1876 CG GLU B 57 -13.316 -22.110 10.626 1.00 0.76 C
-ATOM 1877 CD GLU B 57 -12.932 -22.323 9.171 1.00 0.76 C
-ATOM 1878 OE1 GLU B 57 -11.908 -22.989 8.897 1.00 0.76 O
-ATOM 1879 OE2 GLU B 57 -13.687 -21.767 8.326 1.00 0.76 O
-ATOM 1880 N TYR B 58 -15.625 -24.928 13.669 1.00 0.73 N
-ATOM 1881 CA TYR B 58 -15.778 -26.134 14.461 1.00 0.73 C
-ATOM 1882 C TYR B 58 -15.668 -27.338 13.538 1.00 0.73 C
-ATOM 1883 O TYR B 58 -14.636 -28.007 13.484 1.00 0.73 O
-ATOM 1884 CB TYR B 58 -17.089 -26.137 15.310 1.00 0.73 C
-ATOM 1885 CG TYR B 58 -17.157 -27.266 16.332 1.00 0.73 C
-ATOM 1886 CD1 TYR B 58 -16.053 -28.099 16.628 1.00 0.73 C
-ATOM 1887 CD2 TYR B 58 -18.371 -27.526 16.996 1.00 0.73 C
-ATOM 1888 CE1 TYR B 58 -16.192 -29.222 17.447 1.00 0.73 C
-ATOM 1889 CE2 TYR B 58 -18.488 -28.629 17.860 1.00 0.73 C
-ATOM 1890 CZ TYR B 58 -17.418 -29.503 18.036 1.00 0.73 C
-ATOM 1891 OH TYR B 58 -17.577 -30.680 18.788 1.00 0.73 O
-ATOM 1892 N LYS B 59 -16.737 -27.666 12.788 1.00 0.71 N
-ATOM 1893 CA LYS B 59 -16.655 -28.692 11.766 1.00 0.71 C
-ATOM 1894 C LYS B 59 -17.076 -28.154 10.425 1.00 0.71 C
-ATOM 1895 O LYS B 59 -16.256 -27.805 9.588 1.00 0.71 O
-ATOM 1896 CB LYS B 59 -17.468 -29.958 12.164 1.00 0.71 C
-ATOM 1897 CG LYS B 59 -16.861 -30.736 13.351 1.00 0.71 C
-ATOM 1898 CD LYS B 59 -15.416 -31.190 13.057 1.00 0.71 C
-ATOM 1899 CE LYS B 59 -14.667 -31.810 14.234 1.00 0.71 C
-ATOM 1900 NZ LYS B 59 -13.236 -31.927 13.864 1.00 0.71 N
-ATOM 1901 N ASN B 60 -18.385 -28.060 10.197 1.00 0.72 N
-ATOM 1902 CA ASN B 60 -18.994 -27.597 8.957 1.00 0.72 C
-ATOM 1903 C ASN B 60 -19.549 -26.204 9.205 1.00 0.72 C
-ATOM 1904 O ASN B 60 -20.370 -25.675 8.462 1.00 0.72 O
-ATOM 1905 CB ASN B 60 -20.114 -28.571 8.491 1.00 0.72 C
-ATOM 1906 CG ASN B 60 -20.635 -29.378 9.670 1.00 0.72 C
-ATOM 1907 OD1 ASN B 60 -21.302 -28.854 10.562 1.00 0.72 O
-ATOM 1908 ND2 ASN B 60 -20.215 -30.657 9.755 1.00 0.72 N
-ATOM 1909 N ILE B 61 -19.103 -25.593 10.313 1.00 0.73 N
-ATOM 1910 CA ILE B 61 -19.644 -24.361 10.842 1.00 0.73 C
-ATOM 1911 C ILE B 61 -18.524 -23.391 11.078 1.00 0.73 C
-ATOM 1912 O ILE B 61 -17.630 -23.622 11.898 1.00 0.73 O
-ATOM 1913 CB ILE B 61 -20.408 -24.598 12.145 1.00 0.73 C
-ATOM 1914 CG1 ILE B 61 -21.708 -25.378 11.850 1.00 0.73 C
-ATOM 1915 CG2 ILE B 61 -20.725 -23.281 12.896 1.00 0.73 C
-ATOM 1916 CD1 ILE B 61 -22.306 -26.028 13.094 1.00 0.73 C
-ATOM 1917 N SER B 62 -18.587 -22.257 10.367 1.00 0.78 N
-ATOM 1918 CA SER B 62 -17.646 -21.169 10.510 1.00 0.78 C
-ATOM 1919 C SER B 62 -18.338 -20.045 11.288 1.00 0.78 C
-ATOM 1920 O SER B 62 -19.373 -19.519 10.876 1.00 0.78 O
-ATOM 1921 CB SER B 62 -17.190 -20.580 9.136 1.00 0.78 C
-ATOM 1922 OG SER B 62 -16.595 -21.529 8.258 1.00 0.78 O
-ATOM 1923 N PHE B 63 -17.787 -19.628 12.447 1.00 0.78 N
-ATOM 1924 CA PHE B 63 -18.247 -18.446 13.158 1.00 0.78 C
-ATOM 1925 C PHE B 63 -17.452 -17.270 12.645 1.00 0.78 C
-ATOM 1926 O PHE B 63 -16.273 -17.130 12.951 1.00 0.78 O
-ATOM 1927 CB PHE B 63 -18.023 -18.535 14.689 1.00 0.78 C
-ATOM 1928 CG PHE B 63 -19.085 -19.374 15.329 1.00 0.78 C
-ATOM 1929 CD1 PHE B 63 -20.253 -18.772 15.828 1.00 0.78 C
-ATOM 1930 CD2 PHE B 63 -18.924 -20.763 15.451 1.00 0.78 C
-ATOM 1931 CE1 PHE B 63 -21.244 -19.544 16.446 1.00 0.78 C
-ATOM 1932 CE2 PHE B 63 -19.918 -21.539 16.059 1.00 0.78 C
-ATOM 1933 CZ PHE B 63 -21.074 -20.929 16.560 1.00 0.78 C
-ATOM 1934 N THR B 64 -18.087 -16.401 11.840 1.00 0.81 N
-ATOM 1935 CA THR B 64 -17.401 -15.289 11.191 1.00 0.81 C
-ATOM 1936 C THR B 64 -17.741 -14.014 11.921 1.00 0.81 C
-ATOM 1937 O THR B 64 -18.908 -13.651 12.044 1.00 0.81 O
-ATOM 1938 CB THR B 64 -17.787 -15.107 9.726 1.00 0.81 C
-ATOM 1939 OG1 THR B 64 -17.478 -16.269 8.970 1.00 0.81 O
-ATOM 1940 CG2 THR B 64 -16.994 -13.977 9.068 1.00 0.81 C
-ATOM 1941 N VAL B 65 -16.724 -13.301 12.440 1.00 0.80 N
-ATOM 1942 CA VAL B 65 -16.922 -12.094 13.224 1.00 0.80 C
-ATOM 1943 C VAL B 65 -16.229 -10.898 12.604 1.00 0.80 C
-ATOM 1944 O VAL B 65 -15.087 -10.986 12.162 1.00 0.80 O
-ATOM 1945 CB VAL B 65 -16.402 -12.283 14.639 1.00 0.80 C
-ATOM 1946 CG1 VAL B 65 -16.633 -11.039 15.514 1.00 0.80 C
-ATOM 1947 CG2 VAL B 65 -17.098 -13.516 15.228 1.00 0.80 C
-ATOM 1948 N TRP B 66 -16.906 -9.728 12.569 1.00 0.68 N
-ATOM 1949 CA TRP B 66 -16.249 -8.484 12.222 1.00 0.68 C
-ATOM 1950 C TRP B 66 -16.948 -7.287 12.853 1.00 0.68 C
-ATOM 1951 O TRP B 66 -18.148 -7.311 13.131 1.00 0.68 O
-ATOM 1952 CB TRP B 66 -16.088 -8.315 10.690 1.00 0.68 C
-ATOM 1953 CG TRP B 66 -17.349 -8.125 9.859 1.00 0.68 C
-ATOM 1954 CD1 TRP B 66 -18.087 -6.983 9.742 1.00 0.68 C
-ATOM 1955 CD2 TRP B 66 -17.864 -9.055 8.903 1.00 0.68 C
-ATOM 1956 NE1 TRP B 66 -19.042 -7.140 8.775 1.00 0.68 N
-ATOM 1957 CE2 TRP B 66 -18.943 -8.390 8.241 1.00 0.68 C
-ATOM 1958 CE3 TRP B 66 -17.493 -10.342 8.532 1.00 0.68 C
-ATOM 1959 CZ2 TRP B 66 -19.644 -9.019 7.243 1.00 0.68 C
-ATOM 1960 CZ3 TRP B 66 -18.195 -10.961 7.489 1.00 0.68 C
-ATOM 1961 CH2 TRP B 66 -19.267 -10.306 6.856 1.00 0.68 C
-ATOM 1962 N ASP B 67 -16.201 -6.193 13.112 1.00 0.63 N
-ATOM 1963 CA ASP B 67 -16.778 -4.963 13.612 1.00 0.63 C
-ATOM 1964 C ASP B 67 -17.430 -4.177 12.491 1.00 0.63 C
-ATOM 1965 O ASP B 67 -17.015 -4.197 11.335 1.00 0.63 O
-ATOM 1966 CB ASP B 67 -15.768 -4.039 14.327 1.00 0.63 C
-ATOM 1967 CG ASP B 67 -15.067 -4.701 15.496 1.00 0.63 C
-ATOM 1968 OD1 ASP B 67 -15.663 -5.614 16.130 1.00 0.63 O
-ATOM 1969 OD2 ASP B 67 -13.966 -4.215 15.836 1.00 0.63 O
-ATOM 1970 N VAL B 68 -18.504 -3.459 12.826 1.00 0.65 N
-ATOM 1971 CA VAL B 68 -19.312 -2.754 11.854 1.00 0.65 C
-ATOM 1972 C VAL B 68 -19.420 -1.317 12.312 1.00 0.65 C
-ATOM 1973 O VAL B 68 -19.457 -1.051 13.511 1.00 0.65 O
-ATOM 1974 CB VAL B 68 -20.706 -3.365 11.668 1.00 0.65 C
-ATOM 1975 CG1 VAL B 68 -20.597 -4.866 11.358 1.00 0.65 C
-ATOM 1976 CG2 VAL B 68 -21.531 -3.201 12.946 1.00 0.65 C
-ATOM 1977 N GLY B 69 -19.445 -0.353 11.364 1.00 0.63 N
-ATOM 1978 CA GLY B 69 -19.624 1.075 11.680 1.00 0.63 C
-ATOM 1979 C GLY B 69 -20.968 1.467 12.174 1.00 0.63 C
-ATOM 1980 O GLY B 69 -21.681 0.631 12.685 1.00 0.63 O
-ATOM 1981 N GLY B 70 -21.351 2.766 12.033 1.00 0.46 N
-ATOM 1982 CA GLY B 70 -22.765 3.092 12.215 1.00 0.46 C
-ATOM 1983 C GLY B 70 -23.466 3.488 10.938 1.00 0.46 C
-ATOM 1984 O GLY B 70 -24.693 3.391 10.820 1.00 0.46 O
-ATOM 1985 N GLN B 71 -22.738 3.855 9.872 1.00 0.44 N
-ATOM 1986 CA GLN B 71 -23.348 4.169 8.601 1.00 0.44 C
-ATOM 1987 C GLN B 71 -22.533 3.493 7.513 1.00 0.44 C
-ATOM 1988 O GLN B 71 -21.368 3.136 7.767 1.00 0.44 O
-ATOM 1989 CB GLN B 71 -23.591 5.667 8.344 1.00 0.44 C
-ATOM 1990 CG GLN B 71 -24.751 6.245 9.214 1.00 0.44 C
-ATOM 1991 CD GLN B 71 -25.050 7.733 8.993 1.00 0.44 C
-ATOM 1992 OE1 GLN B 71 -24.181 8.598 9.087 1.00 0.44 O
-ATOM 1993 NE2 GLN B 71 -26.346 8.064 8.773 1.00 0.44 N
-ATOM 1994 N ASP B 72 -23.128 3.237 6.331 1.00 0.50 N
-ATOM 1995 CA ASP B 72 -22.540 2.610 5.154 1.00 0.50 C
-ATOM 1996 C ASP B 72 -21.854 1.256 5.400 1.00 0.50 C
-ATOM 1997 O ASP B 72 -20.740 0.985 4.978 1.00 0.50 O
-ATOM 1998 CB ASP B 72 -21.696 3.614 4.327 1.00 0.50 C
-ATOM 1999 CG ASP B 72 -22.564 4.799 3.935 1.00 0.50 C
-ATOM 2000 OD1 ASP B 72 -23.693 4.555 3.432 1.00 0.50 O
-ATOM 2001 OD2 ASP B 72 -22.130 5.953 4.171 1.00 0.50 O
-ATOM 2002 N LYS B 73 -22.552 0.348 6.112 1.00 0.39 N
-ATOM 2003 CA LYS B 73 -22.040 -0.967 6.465 1.00 0.39 C
-ATOM 2004 C LYS B 73 -21.713 -1.950 5.366 1.00 0.39 C
-ATOM 2005 O LYS B 73 -20.609 -2.464 5.318 1.00 0.39 O
-ATOM 2006 CB LYS B 73 -23.073 -1.526 7.432 1.00 0.39 C
-ATOM 2007 CG LYS B 73 -22.913 -2.899 8.073 1.00 0.39 C
-ATOM 2008 CD LYS B 73 -23.757 -3.105 9.335 1.00 0.39 C
-ATOM 2009 CE LYS B 73 -23.706 -4.485 9.920 1.00 0.39 C
-ATOM 2010 NZ LYS B 73 -24.369 -4.485 11.209 1.00 0.39 N
-ATOM 2011 N ILE B 74 -22.634 -2.228 4.432 1.00 0.51 N
-ATOM 2012 CA ILE B 74 -22.407 -3.089 3.274 1.00 0.51 C
-ATOM 2013 C ILE B 74 -21.123 -2.866 2.484 1.00 0.51 C
-ATOM 2014 O ILE B 74 -20.512 -1.805 2.461 1.00 0.51 O
-ATOM 2015 CB ILE B 74 -23.590 -3.094 2.325 1.00 0.51 C
-ATOM 2016 CG1 ILE B 74 -23.905 -1.727 1.671 1.00 0.51 C
-ATOM 2017 CG2 ILE B 74 -24.795 -3.581 3.148 1.00 0.51 C
-ATOM 2018 CD1 ILE B 74 -23.121 -1.409 0.391 1.00 0.51 C
-ATOM 2019 N ARG B 75 -20.675 -3.920 1.782 1.00 0.50 N
-ATOM 2020 CA ARG B 75 -19.457 -3.871 1.029 1.00 0.50 C
-ATOM 2021 C ARG B 75 -19.533 -5.047 0.075 1.00 0.50 C
-ATOM 2022 O ARG B 75 -20.211 -6.019 0.426 1.00 0.50 O
-ATOM 2023 CB ARG B 75 -18.293 -4.056 2.024 1.00 0.50 C
-ATOM 2024 CG ARG B 75 -16.952 -3.411 1.646 1.00 0.50 C
-ATOM 2025 CD ARG B 75 -15.811 -4.077 2.414 1.00 0.50 C
-ATOM 2026 NE ARG B 75 -14.846 -3.037 2.895 1.00 0.50 N
-ATOM 2027 CZ ARG B 75 -13.540 -3.023 2.605 1.00 0.50 C
-ATOM 2028 NH1 ARG B 75 -13.052 -3.719 1.587 1.00 0.50 N
-ATOM 2029 NH2 ARG B 75 -12.708 -2.287 3.337 1.00 0.50 N
-ATOM 2030 N PRO B 76 -18.885 -5.090 -1.091 1.00 0.63 N
-ATOM 2031 CA PRO B 76 -19.061 -6.201 -2.031 1.00 0.63 C
-ATOM 2032 C PRO B 76 -18.615 -7.539 -1.477 1.00 0.63 C
-ATOM 2033 O PRO B 76 -19.211 -8.568 -1.776 1.00 0.63 O
-ATOM 2034 CB PRO B 76 -18.233 -5.769 -3.248 1.00 0.63 C
-ATOM 2035 CG PRO B 76 -18.332 -4.243 -3.224 1.00 0.63 C
-ATOM 2036 CD PRO B 76 -18.266 -3.923 -1.736 1.00 0.63 C
-ATOM 2037 N LEU B 77 -17.562 -7.538 -0.644 1.00 0.67 N
-ATOM 2038 CA LEU B 77 -17.021 -8.746 -0.051 1.00 0.67 C
-ATOM 2039 C LEU B 77 -17.902 -9.353 1.019 1.00 0.67 C
-ATOM 2040 O LEU B 77 -17.914 -10.555 1.271 1.00 0.67 O
-ATOM 2041 CB LEU B 77 -15.632 -8.453 0.558 1.00 0.67 C
-ATOM 2042 CG LEU B 77 -14.870 -9.703 1.039 1.00 0.67 C
-ATOM 2043 CD1 LEU B 77 -14.724 -10.756 -0.064 1.00 0.67 C
-ATOM 2044 CD2 LEU B 77 -13.479 -9.322 1.538 1.00 0.67 C
-ATOM 2045 N TRP B 78 -18.692 -8.521 1.697 1.00 0.64 N
-ATOM 2046 CA TRP B 78 -19.552 -8.987 2.748 1.00 0.64 C
-ATOM 2047 C TRP B 78 -20.760 -9.724 2.213 1.00 0.64 C
-ATOM 2048 O TRP B 78 -21.182 -10.719 2.787 1.00 0.64 O
-ATOM 2049 CB TRP B 78 -19.977 -7.810 3.612 1.00 0.64 C
-ATOM 2050 CG TRP B 78 -18.876 -7.005 4.268 1.00 0.64 C
-ATOM 2051 CD1 TRP B 78 -17.513 -7.035 4.195 1.00 0.64 C
-ATOM 2052 CD2 TRP B 78 -19.226 -6.011 5.213 1.00 0.64 C
-ATOM 2053 NE1 TRP B 78 -16.989 -6.068 5.019 1.00 0.64 N
-ATOM 2054 CE2 TRP B 78 -18.007 -5.447 5.694 1.00 0.64 C
-ATOM 2055 CE3 TRP B 78 -20.445 -5.640 5.731 1.00 0.64 C
-ATOM 2056 CZ2 TRP B 78 -18.033 -4.462 6.668 1.00 0.64 C
-ATOM 2057 CZ3 TRP B 78 -20.437 -4.794 6.819 1.00 0.64 C
-ATOM 2058 CH2 TRP B 78 -19.274 -4.115 7.220 1.00 0.64 C
-ATOM 2059 N ARG B 79 -21.285 -9.297 1.048 1.00 0.62 N
-ATOM 2060 CA ARG B 79 -22.323 -9.992 0.301 1.00 0.62 C
-ATOM 2061 C ARG B 79 -21.896 -11.410 -0.064 1.00 0.62 C
-ATOM 2062 O ARG B 79 -22.652 -12.358 0.102 1.00 0.62 O
-ATOM 2063 CB ARG B 79 -22.705 -9.155 -0.938 1.00 0.62 C
-ATOM 2064 CG ARG B 79 -23.366 -7.813 -0.548 1.00 0.62 C
-ATOM 2065 CD ARG B 79 -23.523 -6.860 -1.736 1.00 0.62 C
-ATOM 2066 NE ARG B 79 -24.260 -5.666 -1.290 1.00 0.62 N
-ATOM 2067 CZ ARG B 79 -24.550 -4.588 -2.012 1.00 0.62 C
-ATOM 2068 NH1 ARG B 79 -24.175 -4.512 -3.278 1.00 0.62 N
-ATOM 2069 NH2 ARG B 79 -25.316 -3.653 -1.460 1.00 0.62 N
-ATOM 2070 N HIS B 80 -20.613 -11.609 -0.426 1.00 0.68 N
-ATOM 2071 CA HIS B 80 -20.007 -12.939 -0.545 1.00 0.68 C
-ATOM 2072 C HIS B 80 -20.096 -13.793 0.725 1.00 0.68 C
-ATOM 2073 O HIS B 80 -20.478 -14.960 0.691 1.00 0.68 O
-ATOM 2074 CB HIS B 80 -18.526 -12.827 -1.010 1.00 0.68 C
-ATOM 2075 CG HIS B 80 -17.543 -13.776 -0.380 1.00 0.68 C
-ATOM 2076 ND1 HIS B 80 -17.513 -15.097 -0.773 1.00 0.68 N
-ATOM 2077 CD2 HIS B 80 -16.700 -13.577 0.667 1.00 0.68 C
-ATOM 2078 CE1 HIS B 80 -16.655 -15.680 0.039 1.00 0.68 C
-ATOM 2079 NE2 HIS B 80 -16.135 -14.804 0.932 1.00 0.68 N
-ATOM 2080 N TYR B 81 -19.791 -13.227 1.908 1.00 0.71 N
-ATOM 2081 CA TYR B 81 -20.033 -13.908 3.168 1.00 0.71 C
-ATOM 2082 C TYR B 81 -21.511 -14.194 3.434 1.00 0.71 C
-ATOM 2083 O TYR B 81 -21.846 -15.279 3.913 1.00 0.71 O
-ATOM 2084 CB TYR B 81 -19.447 -13.106 4.354 1.00 0.71 C
-ATOM 2085 CG TYR B 81 -17.941 -13.127 4.337 1.00 0.71 C
-ATOM 2086 CD1 TYR B 81 -17.247 -14.334 4.523 1.00 0.71 C
-ATOM 2087 CD2 TYR B 81 -17.198 -11.944 4.196 1.00 0.71 C
-ATOM 2088 CE1 TYR B 81 -15.845 -14.357 4.558 1.00 0.71 C
-ATOM 2089 CE2 TYR B 81 -15.798 -11.964 4.250 1.00 0.71 C
-ATOM 2090 CZ TYR B 81 -15.122 -13.171 4.431 1.00 0.71 C
-ATOM 2091 OH TYR B 81 -13.716 -13.220 4.499 1.00 0.71 O
-ATOM 2092 N PHE B 82 -22.419 -13.244 3.108 1.00 0.75 N
-ATOM 2093 CA PHE B 82 -23.863 -13.363 3.257 1.00 0.75 C
-ATOM 2094 C PHE B 82 -24.450 -14.502 2.460 1.00 0.75 C
-ATOM 2095 O PHE B 82 -25.338 -15.188 2.959 1.00 0.75 O
-ATOM 2096 CB PHE B 82 -24.630 -12.079 2.843 1.00 0.75 C
-ATOM 2097 CG PHE B 82 -24.268 -10.843 3.632 1.00 0.75 C
-ATOM 2098 CD1 PHE B 82 -23.502 -10.862 4.816 1.00 0.75 C
-ATOM 2099 CD2 PHE B 82 -24.614 -9.600 3.076 1.00 0.75 C
-ATOM 2100 CE1 PHE B 82 -22.943 -9.681 5.313 1.00 0.75 C
-ATOM 2101 CE2 PHE B 82 -24.038 -8.421 3.556 1.00 0.75 C
-ATOM 2102 CZ PHE B 82 -23.216 -8.468 4.678 1.00 0.75 C
-ATOM 2103 N GLN B 83 -23.929 -14.770 1.241 1.00 0.66 N
-ATOM 2104 CA GLN B 83 -24.276 -15.884 0.358 1.00 0.66 C
-ATOM 2105 C GLN B 83 -24.023 -17.302 0.931 1.00 0.66 C
-ATOM 2106 O GLN B 83 -23.799 -18.261 0.199 1.00 0.66 O
-ATOM 2107 CB GLN B 83 -23.485 -15.751 -0.978 1.00 0.66 C
-ATOM 2108 CG GLN B 83 -23.816 -14.519 -1.867 1.00 0.66 C
-ATOM 2109 CD GLN B 83 -22.715 -14.185 -2.880 1.00 0.66 C
-ATOM 2110 OE1 GLN B 83 -22.574 -13.064 -3.370 1.00 0.66 O
-ATOM 2111 NE2 GLN B 83 -21.860 -15.180 -3.212 1.00 0.66 N
-ATOM 2112 N ASN B 84 -24.064 -17.460 2.268 1.00 0.69 N
-ATOM 2113 CA ASN B 84 -23.835 -18.675 3.022 1.00 0.69 C
-ATOM 2114 C ASN B 84 -24.293 -18.518 4.486 1.00 0.69 C
-ATOM 2115 O ASN B 84 -24.250 -19.454 5.286 1.00 0.69 O
-ATOM 2116 CB ASN B 84 -22.309 -18.960 2.961 1.00 0.69 C
-ATOM 2117 CG ASN B 84 -21.869 -20.259 3.627 1.00 0.69 C
-ATOM 2118 OD1 ASN B 84 -20.884 -20.243 4.371 1.00 0.69 O
-ATOM 2119 ND2 ASN B 84 -22.593 -21.365 3.383 1.00 0.69 N
-ATOM 2120 N THR B 85 -24.772 -17.326 4.892 1.00 0.79 N
-ATOM 2121 CA THR B 85 -25.091 -17.050 6.292 1.00 0.79 C
-ATOM 2122 C THR B 85 -26.448 -17.578 6.689 1.00 0.79 C
-ATOM 2123 O THR B 85 -27.481 -17.169 6.171 1.00 0.79 O
-ATOM 2124 CB THR B 85 -25.059 -15.572 6.655 1.00 0.79 C
-ATOM 2125 OG1 THR B 85 -23.773 -15.032 6.390 1.00 0.79 O
-ATOM 2126 CG2 THR B 85 -25.326 -15.347 8.149 1.00 0.79 C
-ATOM 2127 N GLN B 86 -26.475 -18.513 7.653 1.00 0.78 N
-ATOM 2128 CA GLN B 86 -27.702 -19.099 8.164 1.00 0.78 C
-ATOM 2129 C GLN B 86 -28.199 -18.364 9.388 1.00 0.78 C
-ATOM 2130 O GLN B 86 -29.357 -17.968 9.501 1.00 0.78 O
-ATOM 2131 CB GLN B 86 -27.441 -20.569 8.562 1.00 0.78 C
-ATOM 2132 CG GLN B 86 -26.833 -21.425 7.428 1.00 0.78 C
-ATOM 2133 CD GLN B 86 -27.824 -21.782 6.318 1.00 0.78 C
-ATOM 2134 OE1 GLN B 86 -28.291 -22.921 6.236 1.00 0.78 O
-ATOM 2135 NE2 GLN B 86 -28.131 -20.813 5.430 1.00 0.78 N
-ATOM 2136 N GLY B 87 -27.291 -18.146 10.355 1.00 0.87 N
-ATOM 2137 CA GLY B 87 -27.610 -17.451 11.587 1.00 0.87 C
-ATOM 2138 C GLY B 87 -26.872 -16.155 11.618 1.00 0.87 C
-ATOM 2139 O GLY B 87 -25.694 -16.087 11.282 1.00 0.87 O
-ATOM 2140 N LEU B 88 -27.548 -15.093 12.060 1.00 0.88 N
-ATOM 2141 CA LEU B 88 -26.962 -13.793 12.248 1.00 0.88 C
-ATOM 2142 C LEU B 88 -27.093 -13.478 13.715 1.00 0.88 C
-ATOM 2143 O LEU B 88 -28.183 -13.411 14.270 1.00 0.88 O
-ATOM 2144 CB LEU B 88 -27.705 -12.738 11.395 1.00 0.88 C
-ATOM 2145 CG LEU B 88 -27.241 -11.274 11.551 1.00 0.88 C
-ATOM 2146 CD1 LEU B 88 -25.747 -11.092 11.269 1.00 0.88 C
-ATOM 2147 CD2 LEU B 88 -28.050 -10.385 10.603 1.00 0.88 C
-ATOM 2148 N ILE B 89 -25.957 -13.305 14.397 1.00 0.90 N
-ATOM 2149 CA ILE B 89 -25.924 -12.971 15.798 1.00 0.90 C
-ATOM 2150 C ILE B 89 -25.526 -11.515 15.862 1.00 0.90 C
-ATOM 2151 O ILE B 89 -24.514 -11.093 15.308 1.00 0.90 O
-ATOM 2152 CB ILE B 89 -24.962 -13.829 16.611 1.00 0.90 C
-ATOM 2153 CG1 ILE B 89 -25.330 -15.328 16.514 1.00 0.90 C
-ATOM 2154 CG2 ILE B 89 -24.980 -13.354 18.080 1.00 0.90 C
-ATOM 2155 CD1 ILE B 89 -24.341 -16.259 17.228 1.00 0.90 C
-ATOM 2156 N PHE B 90 -26.338 -10.691 16.533 1.00 0.90 N
-ATOM 2157 CA PHE B 90 -26.079 -9.284 16.669 1.00 0.90 C
-ATOM 2158 C PHE B 90 -25.852 -8.987 18.131 1.00 0.90 C
-ATOM 2159 O PHE B 90 -26.751 -9.088 18.958 1.00 0.90 O
-ATOM 2160 CB PHE B 90 -27.270 -8.475 16.113 1.00 0.90 C
-ATOM 2161 CG PHE B 90 -26.839 -7.069 15.830 1.00 0.90 C
-ATOM 2162 CD1 PHE B 90 -26.262 -6.763 14.590 1.00 0.90 C
-ATOM 2163 CD2 PHE B 90 -26.937 -6.069 16.806 1.00 0.90 C
-ATOM 2164 CE1 PHE B 90 -25.780 -5.476 14.334 1.00 0.90 C
-ATOM 2165 CE2 PHE B 90 -26.449 -4.782 16.553 1.00 0.90 C
-ATOM 2166 CZ PHE B 90 -25.872 -4.481 15.313 1.00 0.90 C
-ATOM 2167 N VAL B 91 -24.621 -8.617 18.500 1.00 0.91 N
-ATOM 2168 CA VAL B 91 -24.269 -8.397 19.891 1.00 0.91 C
-ATOM 2169 C VAL B 91 -24.122 -6.915 20.128 1.00 0.91 C
-ATOM 2170 O VAL B 91 -23.457 -6.180 19.397 1.00 0.91 O
-ATOM 2171 CB VAL B 91 -23.105 -9.255 20.406 1.00 0.91 C
-ATOM 2172 CG1 VAL B 91 -22.459 -10.020 19.247 1.00 0.91 C
-ATOM 2173 CG2 VAL B 91 -22.067 -8.486 21.240 1.00 0.91 C
-ATOM 2174 N VAL B 92 -24.808 -6.439 21.175 1.00 0.90 N
-ATOM 2175 CA VAL B 92 -24.925 -5.037 21.492 1.00 0.90 C
-ATOM 2176 C VAL B 92 -24.239 -4.831 22.812 1.00 0.90 C
-ATOM 2177 O VAL B 92 -24.370 -5.648 23.717 1.00 0.90 O
-ATOM 2178 CB VAL B 92 -26.383 -4.611 21.660 1.00 0.90 C
-ATOM 2179 CG1 VAL B 92 -26.523 -3.076 21.662 1.00 0.90 C
-ATOM 2180 CG2 VAL B 92 -27.238 -5.206 20.531 1.00 0.90 C
-ATOM 2181 N ASP B 93 -23.498 -3.720 22.980 1.00 0.88 N
-ATOM 2182 CA ASP B 93 -23.148 -3.274 24.308 1.00 0.88 C
-ATOM 2183 C ASP B 93 -24.395 -2.648 24.920 1.00 0.88 C
-ATOM 2184 O ASP B 93 -24.862 -1.598 24.487 1.00 0.88 O
-ATOM 2185 CB ASP B 93 -21.994 -2.247 24.220 1.00 0.88 C
-ATOM 2186 CG ASP B 93 -21.431 -1.854 25.576 1.00 0.88 C
-ATOM 2187 OD1 ASP B 93 -22.175 -1.879 26.586 1.00 0.88 O
-ATOM 2188 OD2 ASP B 93 -20.201 -1.592 25.637 1.00 0.88 O
-ATOM 2189 N SER B 94 -24.976 -3.288 25.946 1.00 0.87 N
-ATOM 2190 CA SER B 94 -26.192 -2.794 26.560 1.00 0.87 C
-ATOM 2191 C SER B 94 -25.930 -1.590 27.431 1.00 0.87 C
-ATOM 2192 O SER B 94 -26.848 -0.862 27.800 1.00 0.87 O
-ATOM 2193 CB SER B 94 -26.893 -3.861 27.436 1.00 0.87 C
-ATOM 2194 OG SER B 94 -27.395 -4.924 26.631 1.00 0.87 O
-ATOM 2195 N ASN B 95 -24.665 -1.317 27.796 1.00 0.83 N
-ATOM 2196 CA ASN B 95 -24.329 -0.138 28.564 1.00 0.83 C
-ATOM 2197 C ASN B 95 -24.051 1.070 27.671 1.00 0.83 C
-ATOM 2198 O ASN B 95 -24.315 2.207 28.065 1.00 0.83 O
-ATOM 2199 CB ASN B 95 -23.137 -0.461 29.501 1.00 0.83 C
-ATOM 2200 CG ASN B 95 -22.782 0.640 30.497 1.00 0.83 C
-ATOM 2201 OD1 ASN B 95 -21.665 0.715 31.012 1.00 0.83 O
-ATOM 2202 ND2 ASN B 95 -23.747 1.518 30.840 1.00 0.83 N
-ATOM 2203 N ASP B 96 -23.560 0.858 26.439 1.00 0.84 N
-ATOM 2204 CA ASP B 96 -23.345 1.919 25.465 1.00 0.84 C
-ATOM 2205 C ASP B 96 -24.648 2.453 24.865 1.00 0.84 C
-ATOM 2206 O ASP B 96 -25.029 2.160 23.737 1.00 0.84 O
-ATOM 2207 CB ASP B 96 -22.377 1.444 24.360 1.00 0.84 C
-ATOM 2208 CG ASP B 96 -21.768 2.575 23.559 1.00 0.84 C
-ATOM 2209 OD1 ASP B 96 -22.490 3.537 23.191 1.00 0.84 O
-ATOM 2210 OD2 ASP B 96 -20.552 2.467 23.260 1.00 0.84 O
-ATOM 2211 N ARG B 97 -25.355 3.300 25.639 1.00 0.76 N
-ATOM 2212 CA ARG B 97 -26.644 3.883 25.304 1.00 0.76 C
-ATOM 2213 C ARG B 97 -26.555 4.917 24.192 1.00 0.76 C
-ATOM 2214 O ARG B 97 -27.558 5.262 23.563 1.00 0.76 O
-ATOM 2215 CB ARG B 97 -27.260 4.575 26.549 1.00 0.76 C
-ATOM 2216 CG ARG B 97 -27.612 3.614 27.700 1.00 0.76 C
-ATOM 2217 CD ARG B 97 -27.800 4.351 29.030 1.00 0.76 C
-ATOM 2218 NE ARG B 97 -28.473 3.424 29.993 1.00 0.76 N
-ATOM 2219 CZ ARG B 97 -29.789 3.163 30.043 1.00 0.76 C
-ATOM 2220 NH1 ARG B 97 -30.669 3.659 29.180 1.00 0.76 N
-ATOM 2221 NH2 ARG B 97 -30.233 2.358 31.001 1.00 0.76 N
-ATOM 2222 N GLU B 98 -25.351 5.448 23.931 1.00 0.80 N
-ATOM 2223 CA GLU B 98 -25.104 6.436 22.900 1.00 0.80 C
-ATOM 2224 C GLU B 98 -25.209 5.834 21.513 1.00 0.80 C
-ATOM 2225 O GLU B 98 -25.967 6.285 20.649 1.00 0.80 O
-ATOM 2226 CB GLU B 98 -23.685 7.014 23.132 1.00 0.80 C
-ATOM 2227 CG GLU B 98 -23.271 8.192 22.218 1.00 0.80 C
-ATOM 2228 CD GLU B 98 -21.881 8.706 22.594 1.00 0.80 C
-ATOM 2229 OE1 GLU B 98 -21.742 9.222 23.733 1.00 0.80 O
-ATOM 2230 OE2 GLU B 98 -20.958 8.601 21.748 1.00 0.80 O
-ATOM 2231 N ARG B 99 -24.512 4.705 21.308 1.00 0.78 N
-ATOM 2232 CA ARG B 99 -24.343 4.146 19.987 1.00 0.78 C
-ATOM 2233 C ARG B 99 -25.324 3.023 19.676 1.00 0.78 C
-ATOM 2234 O ARG B 99 -25.245 2.369 18.638 1.00 0.78 O
-ATOM 2235 CB ARG B 99 -22.910 3.626 19.815 1.00 0.78 C
-ATOM 2236 CG ARG B 99 -21.812 4.658 20.140 1.00 0.78 C
-ATOM 2237 CD ARG B 99 -20.477 3.986 20.457 1.00 0.78 C
-ATOM 2238 NE ARG B 99 -19.948 3.405 19.192 1.00 0.78 N
-ATOM 2239 CZ ARG B 99 -19.143 2.333 19.135 1.00 0.78 C
-ATOM 2240 NH1 ARG B 99 -18.879 1.565 20.188 1.00 0.78 N
-ATOM 2241 NH2 ARG B 99 -18.608 2.034 17.957 1.00 0.78 N
-ATOM 2242 N VAL B 100 -26.349 2.796 20.526 1.00 0.86 N
-ATOM 2243 CA VAL B 100 -27.444 1.859 20.251 1.00 0.86 C
-ATOM 2244 C VAL B 100 -28.200 2.205 18.986 1.00 0.86 C
-ATOM 2245 O VAL B 100 -28.611 1.350 18.209 1.00 0.86 O
-ATOM 2246 CB VAL B 100 -28.457 1.728 21.388 1.00 0.86 C
-ATOM 2247 CG1 VAL B 100 -27.716 1.257 22.633 1.00 0.86 C
-ATOM 2248 CG2 VAL B 100 -29.229 3.026 21.708 1.00 0.86 C
-ATOM 2249 N ASN B 101 -28.365 3.510 18.739 1.00 0.83 N
-ATOM 2250 CA ASN B 101 -28.986 4.087 17.569 1.00 0.83 C
-ATOM 2251 C ASN B 101 -28.188 3.787 16.299 1.00 0.83 C
-ATOM 2252 O ASN B 101 -28.745 3.476 15.248 1.00 0.83 O
-ATOM 2253 CB ASN B 101 -29.170 5.612 17.783 1.00 0.83 C
-ATOM 2254 CG ASN B 101 -29.751 5.878 19.174 1.00 0.83 C
-ATOM 2255 OD1 ASN B 101 -30.936 5.674 19.448 1.00 0.83 O
-ATOM 2256 ND2 ASN B 101 -28.878 6.302 20.120 1.00 0.83 N
-ATOM 2257 N GLU B 102 -26.843 3.829 16.394 1.00 0.80 N
-ATOM 2258 CA GLU B 102 -25.940 3.409 15.335 1.00 0.80 C
-ATOM 2259 C GLU B 102 -26.017 1.914 15.075 1.00 0.80 C
-ATOM 2260 O GLU B 102 -26.214 1.462 13.950 1.00 0.80 O
-ATOM 2261 CB GLU B 102 -24.475 3.717 15.716 1.00 0.80 C
-ATOM 2262 CG GLU B 102 -24.209 5.178 16.130 1.00 0.80 C
-ATOM 2263 CD GLU B 102 -22.751 5.402 16.526 1.00 0.80 C
-ATOM 2264 OE1 GLU B 102 -21.908 4.477 16.380 1.00 0.80 O
-ATOM 2265 OE2 GLU B 102 -22.476 6.523 17.010 1.00 0.80 O
-ATOM 2266 N ALA B 103 -25.964 1.103 16.154 1.00 0.87 N
-ATOM 2267 CA ALA B 103 -26.120 -0.337 16.119 1.00 0.87 C
-ATOM 2268 C ALA B 103 -27.449 -0.752 15.496 1.00 0.87 C
-ATOM 2269 O ALA B 103 -27.512 -1.674 14.686 1.00 0.87 O
-ATOM 2270 CB ALA B 103 -25.965 -0.905 17.543 1.00 0.87 C
-ATOM 2271 N ARG B 104 -28.536 -0.022 15.809 1.00 0.78 N
-ATOM 2272 CA ARG B 104 -29.831 -0.169 15.176 1.00 0.78 C
-ATOM 2273 C ARG B 104 -29.844 0.021 13.666 1.00 0.78 C
-ATOM 2274 O ARG B 104 -30.342 -0.846 12.949 1.00 0.78 O
-ATOM 2275 CB ARG B 104 -30.842 0.845 15.765 1.00 0.78 C
-ATOM 2276 CG ARG B 104 -32.260 0.696 15.183 1.00 0.78 C
-ATOM 2277 CD ARG B 104 -33.082 1.973 15.315 1.00 0.78 C
-ATOM 2278 NE ARG B 104 -34.131 1.885 14.252 1.00 0.78 N
-ATOM 2279 CZ ARG B 104 -35.339 1.344 14.441 1.00 0.78 C
-ATOM 2280 NH1 ARG B 104 -35.767 1.000 15.649 1.00 0.78 N
-ATOM 2281 NH2 ARG B 104 -36.134 1.167 13.387 1.00 0.78 N
-ATOM 2282 N GLU B 105 -29.293 1.133 13.126 1.00 0.77 N
-ATOM 2283 CA GLU B 105 -29.338 1.414 11.690 1.00 0.77 C
-ATOM 2284 C GLU B 105 -28.622 0.320 10.902 1.00 0.77 C
-ATOM 2285 O GLU B 105 -28.999 -0.111 9.817 1.00 0.77 O
-ATOM 2286 CB GLU B 105 -28.715 2.801 11.360 1.00 0.77 C
-ATOM 2287 CG GLU B 105 -29.728 3.824 10.790 1.00 0.77 C
-ATOM 2288 CD GLU B 105 -30.332 3.375 9.465 1.00 0.77 C
-ATOM 2289 OE1 GLU B 105 -29.622 3.459 8.425 1.00 0.77 O
-ATOM 2290 OE2 GLU B 105 -31.512 2.948 9.486 1.00 0.77 O
-ATOM 2291 N GLU B 106 -27.555 -0.187 11.524 1.00 0.74 N
-ATOM 2292 CA GLU B 106 -26.696 -1.234 11.051 1.00 0.74 C
-ATOM 2293 C GLU B 106 -27.181 -2.646 11.191 1.00 0.74 C
-ATOM 2294 O GLU B 106 -26.787 -3.553 10.453 1.00 0.74 O
-ATOM 2295 CB GLU B 106 -25.387 -1.154 11.867 1.00 0.74 C
-ATOM 2296 CG GLU B 106 -24.571 0.119 11.632 1.00 0.74 C
-ATOM 2297 CD GLU B 106 -24.045 0.245 10.227 1.00 0.74 C
-ATOM 2298 OE1 GLU B 106 -24.737 -0.317 9.341 1.00 0.74 O
-ATOM 2299 OE2 GLU B 106 -23.032 0.908 9.921 1.00 0.74 O
-ATOM 2300 N LEU B 107 -28.055 -2.919 12.153 1.00 0.82 N
-ATOM 2301 CA LEU B 107 -28.852 -4.114 12.140 1.00 0.82 C
-ATOM 2302 C LEU B 107 -29.818 -4.070 10.952 1.00 0.82 C
-ATOM 2303 O LEU B 107 -29.801 -4.947 10.093 1.00 0.82 O
-ATOM 2304 CB LEU B 107 -29.558 -4.179 13.511 1.00 0.82 C
-ATOM 2305 CG LEU B 107 -29.869 -5.567 14.084 1.00 0.82 C
-ATOM 2306 CD1 LEU B 107 -30.888 -5.347 15.209 1.00 0.82 C
-ATOM 2307 CD2 LEU B 107 -30.345 -6.536 13.008 1.00 0.82 C
-ATOM 2308 N MET B 108 -30.577 -2.968 10.795 1.00 0.80 N
-ATOM 2309 CA MET B 108 -31.542 -2.797 9.723 1.00 0.80 C
-ATOM 2310 C MET B 108 -30.940 -2.837 8.328 1.00 0.80 C
-ATOM 2311 O MET B 108 -31.429 -3.533 7.440 1.00 0.80 O
-ATOM 2312 CB MET B 108 -32.306 -1.475 9.963 1.00 0.80 C
-ATOM 2313 CG MET B 108 -33.177 -1.529 11.234 1.00 0.80 C
-ATOM 2314 SD MET B 108 -34.413 -2.863 11.217 1.00 0.80 S
-ATOM 2315 CE MET B 108 -35.048 -2.479 12.866 1.00 0.80 C
-ATOM 2316 N ARG B 109 -29.802 -2.155 8.126 1.00 0.69 N
-ATOM 2317 CA ARG B 109 -29.049 -2.154 6.891 1.00 0.69 C
-ATOM 2318 C ARG B 109 -28.529 -3.513 6.505 1.00 0.69 C
-ATOM 2319 O ARG B 109 -28.584 -3.917 5.350 1.00 0.69 O
-ATOM 2320 CB ARG B 109 -27.862 -1.178 7.007 1.00 0.69 C
-ATOM 2321 CG ARG B 109 -27.260 -0.755 5.653 1.00 0.69 C
-ATOM 2322 CD ARG B 109 -26.231 0.369 5.763 1.00 0.69 C
-ATOM 2323 NE ARG B 109 -26.934 1.530 6.411 1.00 0.69 N
-ATOM 2324 CZ ARG B 109 -26.471 2.201 7.467 1.00 0.69 C
-ATOM 2325 NH1 ARG B 109 -25.389 1.794 8.088 1.00 0.69 N
-ATOM 2326 NH2 ARG B 109 -27.040 3.330 7.852 1.00 0.69 N
-ATOM 2327 N MET B 110 -28.028 -4.300 7.470 1.00 0.76 N
-ATOM 2328 CA MET B 110 -27.609 -5.650 7.156 1.00 0.76 C
-ATOM 2329 C MET B 110 -28.750 -6.568 6.756 1.00 0.76 C
-ATOM 2330 O MET B 110 -28.611 -7.419 5.883 1.00 0.76 O
-ATOM 2331 CB MET B 110 -26.841 -6.234 8.345 1.00 0.76 C
-ATOM 2332 CG MET B 110 -26.130 -7.560 8.072 1.00 0.76 C
-ATOM 2333 SD MET B 110 -24.524 -7.644 8.864 1.00 0.76 S
-ATOM 2334 CE MET B 110 -23.768 -6.664 7.539 1.00 0.76 C
-ATOM 2335 N LEU B 111 -29.925 -6.389 7.380 1.00 0.80 N
-ATOM 2336 CA LEU B 111 -31.107 -7.170 7.082 1.00 0.80 C
-ATOM 2337 C LEU B 111 -31.822 -6.770 5.806 1.00 0.80 C
-ATOM 2338 O LEU B 111 -32.691 -7.502 5.335 1.00 0.80 O
-ATOM 2339 CB LEU B 111 -32.122 -7.063 8.235 1.00 0.80 C
-ATOM 2340 CG LEU B 111 -31.628 -7.606 9.587 1.00 0.80 C
-ATOM 2341 CD1 LEU B 111 -32.707 -7.346 10.641 1.00 0.80 C
-ATOM 2342 CD2 LEU B 111 -31.225 -9.082 9.568 1.00 0.80 C
-ATOM 2343 N ALA B 112 -31.482 -5.606 5.224 1.00 0.79 N
-ATOM 2344 CA ALA B 112 -31.929 -5.222 3.905 1.00 0.79 C
-ATOM 2345 C ALA B 112 -31.414 -6.131 2.795 1.00 0.79 C
-ATOM 2346 O ALA B 112 -32.150 -6.466 1.869 1.00 0.79 O
-ATOM 2347 CB ALA B 112 -31.489 -3.773 3.641 1.00 0.79 C
-ATOM 2348 N GLU B 113 -30.136 -6.548 2.872 1.00 0.73 N
-ATOM 2349 CA GLU B 113 -29.483 -7.337 1.842 1.00 0.73 C
-ATOM 2350 C GLU B 113 -30.094 -8.730 1.588 1.00 0.73 C
-ATOM 2351 O GLU B 113 -30.291 -9.545 2.493 1.00 0.73 O
-ATOM 2352 CB GLU B 113 -27.972 -7.509 2.151 1.00 0.73 C
-ATOM 2353 CG GLU B 113 -27.181 -6.204 2.419 1.00 0.73 C
-ATOM 2354 CD GLU B 113 -26.975 -5.281 1.249 1.00 0.73 C
-ATOM 2355 OE1 GLU B 113 -25.927 -5.456 0.598 1.00 0.73 O
-ATOM 2356 OE2 GLU B 113 -27.710 -4.307 0.990 1.00 0.73 O
-ATOM 2357 N ASP B 114 -30.362 -9.053 0.305 1.00 0.75 N
-ATOM 2358 CA ASP B 114 -31.073 -10.224 -0.173 1.00 0.75 C
-ATOM 2359 C ASP B 114 -30.589 -11.600 0.259 1.00 0.75 C
-ATOM 2360 O ASP B 114 -31.405 -12.477 0.531 1.00 0.75 O
-ATOM 2361 CB ASP B 114 -31.118 -10.167 -1.713 1.00 0.75 C
-ATOM 2362 CG ASP B 114 -32.149 -9.145 -2.089 1.00 0.75 C
-ATOM 2363 OD1 ASP B 114 -31.829 -7.940 -2.038 1.00 0.75 O
-ATOM 2364 OD2 ASP B 114 -33.294 -9.570 -2.386 1.00 0.75 O
-ATOM 2365 N GLU B 115 -29.285 -11.887 0.379 1.00 0.71 N
-ATOM 2366 CA GLU B 115 -28.890 -13.208 0.850 1.00 0.71 C
-ATOM 2367 C GLU B 115 -29.123 -13.415 2.340 1.00 0.71 C
-ATOM 2368 O GLU B 115 -29.182 -14.536 2.838 1.00 0.71 O
-ATOM 2369 CB GLU B 115 -27.425 -13.506 0.504 1.00 0.71 C
-ATOM 2370 CG GLU B 115 -27.203 -13.570 -1.023 1.00 0.71 C
-ATOM 2371 CD GLU B 115 -26.749 -12.241 -1.623 1.00 0.71 C
-ATOM 2372 OE1 GLU B 115 -26.565 -11.257 -0.859 1.00 0.71 O
-ATOM 2373 OE2 GLU B 115 -26.605 -12.207 -2.868 1.00 0.71 O
-ATOM 2374 N LEU B 116 -29.341 -12.324 3.092 1.00 0.81 N
-ATOM 2375 CA LEU B 116 -29.575 -12.367 4.518 1.00 0.81 C
-ATOM 2376 C LEU B 116 -31.054 -12.317 4.833 1.00 0.81 C
-ATOM 2377 O LEU B 116 -31.487 -12.268 5.985 1.00 0.81 O
-ATOM 2378 CB LEU B 116 -28.854 -11.176 5.161 1.00 0.81 C
-ATOM 2379 CG LEU B 116 -27.912 -11.576 6.298 1.00 0.81 C
-ATOM 2380 CD1 LEU B 116 -26.756 -12.441 5.798 1.00 0.81 C
-ATOM 2381 CD2 LEU B 116 -27.353 -10.288 6.866 1.00 0.81 C
-ATOM 2382 N ARG B 117 -31.886 -12.386 3.784 1.00 0.73 N
-ATOM 2383 CA ARG B 117 -33.332 -12.409 3.837 1.00 0.73 C
-ATOM 2384 C ARG B 117 -33.840 -13.573 4.657 1.00 0.73 C
-ATOM 2385 O ARG B 117 -34.681 -13.402 5.536 1.00 0.73 O
-ATOM 2386 CB ARG B 117 -33.816 -12.503 2.383 1.00 0.73 C
-ATOM 2387 CG ARG B 117 -35.332 -12.599 2.137 1.00 0.73 C
-ATOM 2388 CD ARG B 117 -35.676 -12.682 0.642 1.00 0.73 C
-ATOM 2389 NE ARG B 117 -34.902 -13.833 0.076 1.00 0.73 N
-ATOM 2390 CZ ARG B 117 -33.947 -13.718 -0.861 1.00 0.73 C
-ATOM 2391 NH1 ARG B 117 -33.779 -12.621 -1.603 1.00 0.73 N
-ATOM 2392 NH2 ARG B 117 -33.147 -14.768 -1.048 1.00 0.73 N
-ATOM 2393 N ASP B 118 -33.242 -14.756 4.461 1.00 0.81 N
-ATOM 2394 CA ASP B 118 -33.684 -15.965 5.113 1.00 0.81 C
-ATOM 2395 C ASP B 118 -32.924 -16.248 6.426 1.00 0.81 C
-ATOM 2396 O ASP B 118 -33.208 -17.213 7.132 1.00 0.81 O
-ATOM 2397 CB ASP B 118 -33.537 -17.128 4.087 1.00 0.81 C
-ATOM 2398 CG ASP B 118 -34.154 -16.773 2.732 1.00 0.81 C
-ATOM 2399 OD1 ASP B 118 -35.376 -16.502 2.675 1.00 0.81 O
-ATOM 2400 OD2 ASP B 118 -33.416 -16.742 1.708 1.00 0.81 O
-ATOM 2401 N ALA B 119 -31.958 -15.380 6.815 1.00 0.88 N
-ATOM 2402 CA ALA B 119 -31.173 -15.523 8.034 1.00 0.88 C
-ATOM 2403 C ALA B 119 -31.942 -15.386 9.355 1.00 0.88 C
-ATOM 2404 O ALA B 119 -32.770 -14.495 9.567 1.00 0.88 O
-ATOM 2405 CB ALA B 119 -29.967 -14.556 8.059 1.00 0.88 C
-ATOM 2406 N VAL B 120 -31.626 -16.252 10.328 1.00 0.88 N
-ATOM 2407 CA VAL B 120 -32.204 -16.205 11.662 1.00 0.88 C
-ATOM 2408 C VAL B 120 -31.457 -15.199 12.529 1.00 0.88 C
-ATOM 2409 O VAL B 120 -30.238 -15.273 12.653 1.00 0.88 O
-ATOM 2410 CB VAL B 120 -32.153 -17.578 12.314 1.00 0.88 C
-ATOM 2411 CG1 VAL B 120 -32.774 -17.527 13.716 1.00 0.88 C
-ATOM 2412 CG2 VAL B 120 -32.922 -18.583 11.435 1.00 0.88 C
-ATOM 2413 N LEU B 121 -32.156 -14.221 13.157 1.00 0.89 N
-ATOM 2414 CA LEU B 121 -31.498 -13.179 13.936 1.00 0.89 C
-ATOM 2415 C LEU B 121 -31.509 -13.483 15.437 1.00 0.89 C
-ATOM 2416 O LEU B 121 -32.542 -13.475 16.099 1.00 0.89 O
-ATOM 2417 CB LEU B 121 -32.197 -11.809 13.689 1.00 0.89 C
-ATOM 2418 CG LEU B 121 -31.389 -10.497 13.884 1.00 0.89 C
-ATOM 2419 CD1 LEU B 121 -32.328 -9.391 14.387 1.00 0.89 C
-ATOM 2420 CD2 LEU B 121 -30.180 -10.590 14.815 1.00 0.89 C
-ATOM 2421 N LEU B 122 -30.334 -13.710 16.040 1.00 0.91 N
-ATOM 2422 CA LEU B 122 -30.198 -13.751 17.482 1.00 0.91 C
-ATOM 2423 C LEU B 122 -29.587 -12.448 17.944 1.00 0.91 C
-ATOM 2424 O LEU B 122 -28.527 -12.041 17.486 1.00 0.91 O
-ATOM 2425 CB LEU B 122 -29.275 -14.907 17.922 1.00 0.91 C
-ATOM 2426 CG LEU B 122 -28.955 -14.970 19.431 1.00 0.91 C
-ATOM 2427 CD1 LEU B 122 -30.208 -15.091 20.311 1.00 0.91 C
-ATOM 2428 CD2 LEU B 122 -28.000 -16.135 19.707 1.00 0.91 C
-ATOM 2429 N VAL B 123 -30.232 -11.738 18.877 1.00 0.91 N
-ATOM 2430 CA VAL B 123 -29.678 -10.518 19.428 1.00 0.91 C
-ATOM 2431 C VAL B 123 -29.146 -10.812 20.814 1.00 0.91 C
-ATOM 2432 O VAL B 123 -29.859 -11.285 21.692 1.00 0.91 O
-ATOM 2433 CB VAL B 123 -30.679 -9.372 19.471 1.00 0.91 C
-ATOM 2434 CG1 VAL B 123 -29.967 -8.063 19.867 1.00 0.91 C
-ATOM 2435 CG2 VAL B 123 -31.316 -9.213 18.080 1.00 0.91 C
-ATOM 2436 N PHE B 124 -27.857 -10.534 21.056 1.00 0.90 N
-ATOM 2437 CA PHE B 124 -27.274 -10.648 22.372 1.00 0.90 C
-ATOM 2438 C PHE B 124 -27.191 -9.260 22.974 1.00 0.90 C
-ATOM 2439 O PHE B 124 -26.429 -8.401 22.532 1.00 0.90 O
-ATOM 2440 CB PHE B 124 -25.847 -11.257 22.341 1.00 0.90 C
-ATOM 2441 CG PHE B 124 -25.787 -12.757 22.219 1.00 0.90 C
-ATOM 2442 CD1 PHE B 124 -26.679 -13.604 22.901 1.00 0.90 C
-ATOM 2443 CD2 PHE B 124 -24.708 -13.338 21.530 1.00 0.90 C
-ATOM 2444 CE1 PHE B 124 -26.469 -14.987 22.940 1.00 0.90 C
-ATOM 2445 CE2 PHE B 124 -24.498 -14.722 21.554 1.00 0.90 C
-ATOM 2446 CZ PHE B 124 -25.373 -15.542 22.273 1.00 0.90 C
-ATOM 2447 N ALA B 125 -27.975 -9.012 24.032 1.00 0.90 N
-ATOM 2448 CA ALA B 125 -27.896 -7.797 24.800 1.00 0.90 C
-ATOM 2449 C ALA B 125 -26.825 -8.002 25.860 1.00 0.90 C
-ATOM 2450 O ALA B 125 -27.075 -8.528 26.942 1.00 0.90 O
-ATOM 2451 CB ALA B 125 -29.279 -7.517 25.406 1.00 0.90 C
-ATOM 2452 N ASN B 126 -25.576 -7.644 25.514 1.00 0.88 N
-ATOM 2453 CA ASN B 126 -24.397 -8.004 26.265 1.00 0.88 C
-ATOM 2454 C ASN B 126 -24.025 -6.921 27.262 1.00 0.88 C
-ATOM 2455 O ASN B 126 -24.410 -5.763 27.135 1.00 0.88 O
-ATOM 2456 CB ASN B 126 -23.221 -8.306 25.288 1.00 0.88 C
-ATOM 2457 CG ASN B 126 -22.022 -8.927 25.992 1.00 0.88 C
-ATOM 2458 OD1 ASN B 126 -22.124 -9.765 26.893 1.00 0.88 O
-ATOM 2459 ND2 ASN B 126 -20.808 -8.483 25.618 1.00 0.88 N
-ATOM 2460 N LYS B 127 -23.231 -7.301 28.280 1.00 0.83 N
-ATOM 2461 CA LYS B 127 -22.744 -6.441 29.345 1.00 0.83 C
-ATOM 2462 C LYS B 127 -23.841 -6.127 30.335 1.00 0.83 C
-ATOM 2463 O LYS B 127 -23.992 -5.019 30.847 1.00 0.83 O
-ATOM 2464 CB LYS B 127 -22.026 -5.164 28.851 1.00 0.83 C
-ATOM 2465 CG LYS B 127 -21.008 -5.434 27.738 1.00 0.83 C
-ATOM 2466 CD LYS B 127 -19.938 -4.343 27.679 1.00 0.83 C
-ATOM 2467 CE LYS B 127 -19.088 -4.449 26.420 1.00 0.83 C
-ATOM 2468 NZ LYS B 127 -18.284 -3.228 26.241 1.00 0.83 N
-ATOM 2469 N GLN B 128 -24.651 -7.160 30.627 1.00 0.80 N
-ATOM 2470 CA GLN B 128 -25.853 -7.048 31.414 1.00 0.80 C
-ATOM 2471 C GLN B 128 -25.576 -7.006 32.907 1.00 0.80 C
-ATOM 2472 O GLN B 128 -26.452 -6.735 33.724 1.00 0.80 O
-ATOM 2473 CB GLN B 128 -26.805 -8.208 31.040 1.00 0.80 C
-ATOM 2474 CG GLN B 128 -28.289 -7.867 31.270 1.00 0.80 C
-ATOM 2475 CD GLN B 128 -28.809 -6.833 30.270 1.00 0.80 C
-ATOM 2476 OE1 GLN B 128 -29.263 -7.156 29.169 1.00 0.80 O
-ATOM 2477 NE2 GLN B 128 -28.801 -5.546 30.671 1.00 0.80 N
-ATOM 2478 N ASP B 129 -24.314 -7.243 33.280 1.00 0.80 N
-ATOM 2479 CA ASP B 129 -23.772 -7.133 34.607 1.00 0.80 C
-ATOM 2480 C ASP B 129 -23.566 -5.696 35.088 1.00 0.80 C
-ATOM 2481 O ASP B 129 -23.501 -5.417 36.286 1.00 0.80 O
-ATOM 2482 CB ASP B 129 -22.423 -7.900 34.597 1.00 0.80 C
-ATOM 2483 CG ASP B 129 -21.421 -7.376 33.563 1.00 0.80 C
-ATOM 2484 OD1 ASP B 129 -21.790 -7.292 32.360 1.00 0.80 O
-ATOM 2485 OD2 ASP B 129 -20.275 -7.069 33.967 1.00 0.80 O
-ATOM 2486 N LEU B 130 -23.466 -4.741 34.148 1.00 0.79 N
-ATOM 2487 CA LEU B 130 -23.189 -3.357 34.450 1.00 0.79 C
-ATOM 2488 C LEU B 130 -24.430 -2.570 34.902 1.00 0.79 C
-ATOM 2489 O LEU B 130 -25.493 -2.721 34.301 1.00 0.79 O
-ATOM 2490 CB LEU B 130 -22.581 -2.652 33.216 1.00 0.79 C
-ATOM 2491 CG LEU B 130 -21.266 -3.274 32.703 1.00 0.79 C
-ATOM 2492 CD1 LEU B 130 -20.837 -2.621 31.385 1.00 0.79 C
-ATOM 2493 CD2 LEU B 130 -20.130 -3.149 33.723 1.00 0.79 C
-ATOM 2494 N PRO B 131 -24.375 -1.683 35.911 1.00 0.75 N
-ATOM 2495 CA PRO B 131 -25.569 -1.089 36.527 1.00 0.75 C
-ATOM 2496 C PRO B 131 -26.451 -0.267 35.615 1.00 0.75 C
-ATOM 2497 O PRO B 131 -27.646 -0.143 35.857 1.00 0.75 O
-ATOM 2498 CB PRO B 131 -24.981 -0.180 37.612 1.00 0.75 C
-ATOM 2499 CG PRO B 131 -23.741 -0.930 38.082 1.00 0.75 C
-ATOM 2500 CD PRO B 131 -23.213 -1.567 36.800 1.00 0.75 C
-ATOM 2501 N ASN B 132 -25.861 0.365 34.591 1.00 0.77 N
-ATOM 2502 CA ASN B 132 -26.590 1.217 33.675 1.00 0.77 C
-ATOM 2503 C ASN B 132 -26.933 0.479 32.399 1.00 0.77 C
-ATOM 2504 O ASN B 132 -27.425 1.090 31.449 1.00 0.77 O
-ATOM 2505 CB ASN B 132 -25.727 2.461 33.323 1.00 0.77 C
-ATOM 2506 CG ASN B 132 -26.428 3.754 33.707 1.00 0.77 C
-ATOM 2507 OD1 ASN B 132 -27.565 3.996 33.295 1.00 0.77 O
-ATOM 2508 ND2 ASN B 132 -25.723 4.627 34.456 1.00 0.77 N
-ATOM 2509 N ALA B 133 -26.673 -0.839 32.332 1.00 0.83 N
-ATOM 2510 CA ALA B 133 -27.000 -1.630 31.174 1.00 0.83 C
-ATOM 2511 C ALA B 133 -28.489 -1.722 30.895 1.00 0.83 C
-ATOM 2512 O ALA B 133 -29.295 -2.121 31.732 1.00 0.83 O
-ATOM 2513 CB ALA B 133 -26.391 -3.029 31.300 1.00 0.83 C
-ATOM 2514 N MET B 134 -28.891 -1.345 29.669 1.00 0.80 N
-ATOM 2515 CA MET B 134 -30.255 -1.456 29.211 1.00 0.80 C
-ATOM 2516 C MET B 134 -30.684 -2.909 29.226 1.00 0.80 C
-ATOM 2517 O MET B 134 -29.921 -3.795 28.859 1.00 0.80 O
-ATOM 2518 CB MET B 134 -30.392 -0.935 27.770 1.00 0.80 C
-ATOM 2519 CG MET B 134 -29.825 0.471 27.544 1.00 0.80 C
-ATOM 2520 SD MET B 134 -29.502 0.770 25.793 1.00 0.80 S
-ATOM 2521 CE MET B 134 -30.759 2.041 25.553 1.00 0.80 C
-ATOM 2522 N ASN B 135 -31.903 -3.224 29.671 1.00 0.80 N
-ATOM 2523 CA ASN B 135 -32.335 -4.604 29.680 1.00 0.80 C
-ATOM 2524 C ASN B 135 -32.874 -5.007 28.322 1.00 0.80 C
-ATOM 2525 O ASN B 135 -33.102 -4.171 27.452 1.00 0.80 O
-ATOM 2526 CB ASN B 135 -33.312 -4.882 30.851 1.00 0.80 C
-ATOM 2527 CG ASN B 135 -34.598 -4.070 30.769 1.00 0.80 C
-ATOM 2528 OD1 ASN B 135 -34.899 -3.366 29.798 1.00 0.80 O
-ATOM 2529 ND2 ASN B 135 -35.439 -4.196 31.812 1.00 0.80 N
-ATOM 2530 N ALA B 136 -33.127 -6.315 28.113 1.00 0.85 N
-ATOM 2531 CA ALA B 136 -33.667 -6.821 26.866 1.00 0.85 C
-ATOM 2532 C ALA B 136 -34.935 -6.104 26.414 1.00 0.85 C
-ATOM 2533 O ALA B 136 -35.112 -5.824 25.233 1.00 0.85 O
-ATOM 2534 CB ALA B 136 -33.914 -8.334 26.991 1.00 0.85 C
-ATOM 2535 N ALA B 137 -35.808 -5.709 27.357 1.00 0.83 N
-ATOM 2536 CA ALA B 137 -36.958 -4.885 27.064 1.00 0.83 C
-ATOM 2537 C ALA B 137 -36.645 -3.525 26.415 1.00 0.83 C
-ATOM 2538 O ALA B 137 -37.178 -3.221 25.351 1.00 0.83 O
-ATOM 2539 CB ALA B 137 -37.744 -4.689 28.373 1.00 0.83 C
-ATOM 2540 N GLU B 138 -35.723 -2.709 26.981 1.00 0.79 N
-ATOM 2541 CA GLU B 138 -35.321 -1.443 26.367 1.00 0.79 C
-ATOM 2542 C GLU B 138 -34.560 -1.635 25.047 1.00 0.79 C
-ATOM 2543 O GLU B 138 -34.780 -0.919 24.071 1.00 0.79 O
-ATOM 2544 CB GLU B 138 -34.534 -0.510 27.346 1.00 0.79 C
-ATOM 2545 CG GLU B 138 -34.579 0.998 26.934 1.00 0.79 C
-ATOM 2546 CD GLU B 138 -33.595 1.983 27.594 1.00 0.79 C
-ATOM 2547 OE1 GLU B 138 -32.893 1.661 28.589 1.00 0.79 O
-ATOM 2548 OE2 GLU B 138 -33.493 3.118 27.045 1.00 0.79 O
-ATOM 2549 N ILE B 139 -33.668 -2.653 24.958 1.00 0.85 N
-ATOM 2550 CA ILE B 139 -32.931 -2.988 23.731 1.00 0.85 C
-ATOM 2551 C ILE B 139 -33.856 -3.365 22.575 1.00 0.85 C
-ATOM 2552 O ILE B 139 -33.673 -2.914 21.445 1.00 0.85 O
-ATOM 2553 CB ILE B 139 -31.932 -4.137 23.921 1.00 0.85 C
-ATOM 2554 CG1 ILE B 139 -30.910 -3.883 25.054 1.00 0.85 C
-ATOM 2555 CG2 ILE B 139 -31.193 -4.477 22.601 1.00 0.85 C
-ATOM 2556 CD1 ILE B 139 -29.699 -3.023 24.675 1.00 0.85 C
-ATOM 2557 N THR B 140 -34.908 -4.175 22.832 1.00 0.85 N
-ATOM 2558 CA THR B 140 -35.907 -4.592 21.844 1.00 0.85 C
-ATOM 2559 C THR B 140 -36.610 -3.420 21.195 1.00 0.85 C
-ATOM 2560 O THR B 140 -36.793 -3.396 19.978 1.00 0.85 O
-ATOM 2561 CB THR B 140 -36.977 -5.485 22.474 1.00 0.85 C
-ATOM 2562 OG1 THR B 140 -36.395 -6.716 22.859 1.00 0.85 O
-ATOM 2563 CG2 THR B 140 -38.121 -5.867 21.529 1.00 0.85 C
-ATOM 2564 N ASP B 141 -37.001 -2.402 21.981 1.00 0.82 N
-ATOM 2565 CA ASP B 141 -37.549 -1.162 21.459 1.00 0.82 C
-ATOM 2566 C ASP B 141 -36.531 -0.241 20.781 1.00 0.82 C
-ATOM 2567 O ASP B 141 -36.743 0.242 19.668 1.00 0.82 O
-ATOM 2568 CB ASP B 141 -38.256 -0.424 22.616 1.00 0.82 C
-ATOM 2569 CG ASP B 141 -39.757 -0.547 22.451 1.00 0.82 C
-ATOM 2570 OD1 ASP B 141 -40.250 -0.191 21.350 1.00 0.82 O
-ATOM 2571 OD2 ASP B 141 -40.418 -1.007 23.412 1.00 0.82 O
-ATOM 2572 N LYS B 142 -35.344 -0.010 21.384 1.00 0.82 N
-ATOM 2573 CA LYS B 142 -34.302 0.825 20.795 1.00 0.82 C
-ATOM 2574 C LYS B 142 -33.797 0.302 19.456 1.00 0.82 C
-ATOM 2575 O LYS B 142 -33.528 1.067 18.529 1.00 0.82 O
-ATOM 2576 CB LYS B 142 -33.140 1.047 21.792 1.00 0.82 C
-ATOM 2577 CG LYS B 142 -33.514 1.972 22.965 1.00 0.82 C
-ATOM 2578 CD LYS B 142 -33.634 3.447 22.545 1.00 0.82 C
-ATOM 2579 CE LYS B 142 -33.601 4.411 23.734 1.00 0.82 C
-ATOM 2580 NZ LYS B 142 -33.678 5.805 23.240 1.00 0.82 N
-ATOM 2581 N LEU B 143 -33.734 -1.030 19.288 1.00 0.85 N
-ATOM 2582 CA LEU B 143 -33.421 -1.645 18.023 1.00 0.85 C
-ATOM 2583 C LEU B 143 -34.653 -1.899 17.172 1.00 0.85 C
-ATOM 2584 O LEU B 143 -34.540 -2.264 16.007 1.00 0.85 O
-ATOM 2585 CB LEU B 143 -32.724 -3.002 18.261 1.00 0.85 C
-ATOM 2586 CG LEU B 143 -31.334 -2.921 18.923 1.00 0.85 C
-ATOM 2587 CD1 LEU B 143 -30.673 -4.303 18.962 1.00 0.85 C
-ATOM 2588 CD2 LEU B 143 -30.408 -1.946 18.196 1.00 0.85 C
-ATOM 2589 N GLY B 144 -35.875 -1.666 17.693 1.00 0.85 N
-ATOM 2590 CA GLY B 144 -37.119 -1.862 16.957 1.00 0.85 C
-ATOM 2591 C GLY B 144 -37.347 -3.250 16.446 1.00 0.85 C
-ATOM 2592 O GLY B 144 -37.838 -3.412 15.339 1.00 0.85 O
-ATOM 2593 N LEU B 145 -37.003 -4.290 17.225 1.00 0.83 N
-ATOM 2594 CA LEU B 145 -37.083 -5.686 16.807 1.00 0.83 C
-ATOM 2595 C LEU B 145 -38.508 -6.098 16.448 1.00 0.83 C
-ATOM 2596 O LEU B 145 -38.750 -6.887 15.544 1.00 0.83 O
-ATOM 2597 CB LEU B 145 -36.496 -6.637 17.876 1.00 0.83 C
-ATOM 2598 CG LEU B 145 -35.030 -6.358 18.271 1.00 0.83 C
-ATOM 2599 CD1 LEU B 145 -34.583 -7.341 19.361 1.00 0.83 C
-ATOM 2600 CD2 LEU B 145 -34.075 -6.439 17.074 1.00 0.83 C
-ATOM 2601 N HIS B 146 -39.509 -5.478 17.097 1.00 0.73 N
-ATOM 2602 CA HIS B 146 -40.918 -5.624 16.750 1.00 0.73 C
-ATOM 2603 C HIS B 146 -41.331 -5.061 15.386 1.00 0.73 C
-ATOM 2604 O HIS B 146 -42.441 -5.298 14.921 1.00 0.73 O
-ATOM 2605 CB HIS B 146 -41.814 -5.015 17.852 1.00 0.73 C
-ATOM 2606 CG HIS B 146 -41.873 -5.893 19.070 1.00 0.73 C
-ATOM 2607 ND1 HIS B 146 -42.469 -7.133 18.956 1.00 0.73 N
-ATOM 2608 CD2 HIS B 146 -41.452 -5.693 20.348 1.00 0.73 C
-ATOM 2609 CE1 HIS B 146 -42.408 -7.663 20.160 1.00 0.73 C
-ATOM 2610 NE2 HIS B 146 -41.800 -6.834 21.040 1.00 0.73 N
-ATOM 2611 N SER B 147 -40.454 -4.330 14.664 1.00 0.75 N
-ATOM 2612 CA SER B 147 -40.723 -3.963 13.275 1.00 0.75 C
-ATOM 2613 C SER B 147 -40.498 -5.125 12.321 1.00 0.75 C
-ATOM 2614 O SER B 147 -40.977 -5.137 11.183 1.00 0.75 O
-ATOM 2615 CB SER B 147 -39.865 -2.752 12.800 1.00 0.75 C
-ATOM 2616 OG SER B 147 -38.501 -3.090 12.521 1.00 0.75 O
-ATOM 2617 N LEU B 148 -39.757 -6.154 12.777 1.00 0.75 N
-ATOM 2618 CA LEU B 148 -39.375 -7.306 11.996 1.00 0.75 C
-ATOM 2619 C LEU B 148 -40.505 -8.302 11.799 1.00 0.75 C
-ATOM 2620 O LEU B 148 -40.473 -9.446 12.239 1.00 0.75 O
-ATOM 2621 CB LEU B 148 -38.148 -8.010 12.610 1.00 0.75 C
-ATOM 2622 CG LEU B 148 -36.909 -7.107 12.769 1.00 0.75 C
-ATOM 2623 CD1 LEU B 148 -35.833 -7.845 13.572 1.00 0.75 C
-ATOM 2624 CD2 LEU B 148 -36.340 -6.638 11.426 1.00 0.75 C
-ATOM 2625 N ARG B 149 -41.522 -7.886 11.029 1.00 0.62 N
-ATOM 2626 CA ARG B 149 -42.739 -8.624 10.742 1.00 0.62 C
-ATOM 2627 C ARG B 149 -42.541 -9.750 9.743 1.00 0.62 C
-ATOM 2628 O ARG B 149 -43.498 -10.394 9.325 1.00 0.62 O
-ATOM 2629 CB ARG B 149 -43.819 -7.634 10.203 1.00 0.62 C
-ATOM 2630 CG ARG B 149 -43.378 -6.685 9.054 1.00 0.62 C
-ATOM 2631 CD ARG B 149 -43.300 -7.299 7.645 1.00 0.62 C
-ATOM 2632 NE ARG B 149 -42.171 -6.617 6.922 1.00 0.62 N
-ATOM 2633 CZ ARG B 149 -42.051 -6.543 5.590 1.00 0.62 C
-ATOM 2634 NH1 ARG B 149 -42.964 -7.049 4.768 1.00 0.62 N
-ATOM 2635 NH2 ARG B 149 -40.982 -5.946 5.067 1.00 0.62 N
-ATOM 2636 N HIS B 150 -41.291 -9.990 9.306 1.00 0.68 N
-ATOM 2637 CA HIS B 150 -40.995 -10.961 8.267 1.00 0.68 C
-ATOM 2638 C HIS B 150 -39.759 -11.773 8.573 1.00 0.68 C
-ATOM 2639 O HIS B 150 -39.135 -12.323 7.671 1.00 0.68 O
-ATOM 2640 CB HIS B 150 -40.784 -10.274 6.887 1.00 0.68 C
-ATOM 2641 CG HIS B 150 -41.201 -11.094 5.692 1.00 0.68 C
-ATOM 2642 ND1 HIS B 150 -42.153 -12.083 5.823 1.00 0.68 N
-ATOM 2643 CD2 HIS B 150 -40.821 -10.988 4.390 1.00 0.68 C
-ATOM 2644 CE1 HIS B 150 -42.323 -12.575 4.614 1.00 0.68 C
-ATOM 2645 NE2 HIS B 150 -41.546 -11.942 3.706 1.00 0.68 N
-ATOM 2646 N ARG B 151 -39.341 -11.875 9.851 1.00 0.72 N
-ATOM 2647 CA ARG B 151 -38.252 -12.788 10.149 1.00 0.72 C
-ATOM 2648 C ARG B 151 -38.243 -13.318 11.553 1.00 0.72 C
-ATOM 2649 O ARG B 151 -38.764 -12.735 12.498 1.00 0.72 O
-ATOM 2650 CB ARG B 151 -36.826 -12.270 9.813 1.00 0.72 C
-ATOM 2651 CG ARG B 151 -36.148 -11.310 10.814 1.00 0.72 C
-ATOM 2652 CD ARG B 151 -34.664 -11.098 10.487 1.00 0.72 C
-ATOM 2653 NE ARG B 151 -34.600 -10.595 9.074 1.00 0.72 N
-ATOM 2654 CZ ARG B 151 -33.816 -11.089 8.107 1.00 0.72 C
-ATOM 2655 NH1 ARG B 151 -33.020 -12.136 8.269 1.00 0.72 N
-ATOM 2656 NH2 ARG B 151 -33.752 -10.451 6.940 1.00 0.72 N
-ATOM 2657 N ASN B 152 -37.596 -14.481 11.700 1.00 0.84 N
-ATOM 2658 CA ASN B 152 -37.334 -15.128 12.956 1.00 0.84 C
-ATOM 2659 C ASN B 152 -36.325 -14.332 13.784 1.00 0.84 C
-ATOM 2660 O ASN B 152 -35.257 -13.966 13.284 1.00 0.84 O
-ATOM 2661 CB ASN B 152 -36.796 -16.534 12.606 1.00 0.84 C
-ATOM 2662 CG ASN B 152 -37.102 -17.533 13.703 1.00 0.84 C
-ATOM 2663 OD1 ASN B 152 -37.485 -17.175 14.821 1.00 0.84 O
-ATOM 2664 ND2 ASN B 152 -36.968 -18.829 13.369 1.00 0.84 N
-ATOM 2665 N TRP B 153 -36.643 -14.050 15.063 1.00 0.82 N
-ATOM 2666 CA TRP B 153 -35.752 -13.305 15.923 1.00 0.82 C
-ATOM 2667 C TRP B 153 -35.928 -13.634 17.396 1.00 0.82 C
-ATOM 2668 O TRP B 153 -36.991 -14.035 17.856 1.00 0.82 O
-ATOM 2669 CB TRP B 153 -35.824 -11.765 15.706 1.00 0.82 C
-ATOM 2670 CG TRP B 153 -37.124 -11.063 16.072 1.00 0.82 C
-ATOM 2671 CD1 TRP B 153 -38.188 -10.749 15.271 1.00 0.82 C
-ATOM 2672 CD2 TRP B 153 -37.435 -10.527 17.377 1.00 0.82 C
-ATOM 2673 NE1 TRP B 153 -39.139 -10.052 15.986 1.00 0.82 N
-ATOM 2674 CE2 TRP B 153 -38.700 -9.921 17.282 1.00 0.82 C
-ATOM 2675 CE3 TRP B 153 -36.724 -10.522 18.578 1.00 0.82 C
-ATOM 2676 CZ2 TRP B 153 -39.296 -9.322 18.387 1.00 0.82 C
-ATOM 2677 CZ3 TRP B 153 -37.324 -9.916 19.692 1.00 0.82 C
-ATOM 2678 CH2 TRP B 153 -38.600 -9.345 19.606 1.00 0.82 C
-ATOM 2679 N TYR B 154 -34.843 -13.457 18.175 1.00 0.87 N
-ATOM 2680 CA TYR B 154 -34.847 -13.651 19.610 1.00 0.87 C
-ATOM 2681 C TYR B 154 -33.831 -12.701 20.186 1.00 0.87 C
-ATOM 2682 O TYR B 154 -32.804 -12.427 19.577 1.00 0.87 O
-ATOM 2683 CB TYR B 154 -34.453 -15.108 19.948 1.00 0.87 C
-ATOM 2684 CG TYR B 154 -34.601 -15.553 21.384 1.00 0.87 C
-ATOM 2685 CD1 TYR B 154 -35.839 -16.022 21.860 1.00 0.87 C
-ATOM 2686 CD2 TYR B 154 -33.479 -15.639 22.226 1.00 0.87 C
-ATOM 2687 CE1 TYR B 154 -35.944 -16.588 23.141 1.00 0.87 C
-ATOM 2688 CE2 TYR B 154 -33.584 -16.202 23.507 1.00 0.87 C
-ATOM 2689 CZ TYR B 154 -34.815 -16.682 23.962 1.00 0.87 C
-ATOM 2690 OH TYR B 154 -34.907 -17.263 25.243 1.00 0.87 O
-ATOM 2691 N ILE B 155 -34.097 -12.177 21.390 1.00 0.88 N
-ATOM 2692 CA ILE B 155 -33.154 -11.348 22.110 1.00 0.88 C
-ATOM 2693 C ILE B 155 -32.841 -12.058 23.402 1.00 0.88 C
-ATOM 2694 O ILE B 155 -33.715 -12.482 24.148 1.00 0.88 O
-ATOM 2695 CB ILE B 155 -33.603 -9.911 22.355 1.00 0.88 C
-ATOM 2696 CG1 ILE B 155 -32.587 -9.146 23.236 1.00 0.88 C
-ATOM 2697 CG2 ILE B 155 -35.018 -9.871 22.961 1.00 0.88 C
-ATOM 2698 CD1 ILE B 155 -32.789 -7.633 23.215 1.00 0.88 C
-ATOM 2699 N GLN B 156 -31.545 -12.226 23.682 1.00 0.85 N
-ATOM 2700 CA GLN B 156 -31.080 -12.864 24.876 1.00 0.85 C
-ATOM 2701 C GLN B 156 -30.192 -11.882 25.602 1.00 0.85 C
-ATOM 2702 O GLN B 156 -29.262 -11.313 25.040 1.00 0.85 O
-ATOM 2703 CB GLN B 156 -30.300 -14.130 24.487 1.00 0.85 C
-ATOM 2704 CG GLN B 156 -29.603 -14.836 25.661 1.00 0.85 C
-ATOM 2705 CD GLN B 156 -30.585 -15.337 26.720 1.00 0.85 C
-ATOM 2706 OE1 GLN B 156 -31.599 -15.968 26.419 1.00 0.85 O
-ATOM 2707 NE2 GLN B 156 -30.270 -15.053 28.003 1.00 0.85 N
-ATOM 2708 N ALA B 157 -30.461 -11.648 26.895 1.00 0.90 N
-ATOM 2709 CA ALA B 157 -29.603 -10.850 27.734 1.00 0.90 C
-ATOM 2710 C ALA B 157 -28.396 -11.667 28.170 1.00 0.90 C
-ATOM 2711 O ALA B 157 -28.542 -12.814 28.592 1.00 0.90 O
-ATOM 2712 CB ALA B 157 -30.421 -10.352 28.933 1.00 0.90 C
-ATOM 2713 N THR B 158 -27.175 -11.119 28.020 1.00 0.90 N
-ATOM 2714 CA THR B 158 -25.949 -11.871 28.257 1.00 0.90 C
-ATOM 2715 C THR B 158 -24.921 -11.086 29.042 1.00 0.90 C
-ATOM 2716 O THR B 158 -24.878 -9.858 29.075 1.00 0.90 O
-ATOM 2717 CB THR B 158 -25.228 -12.391 27.001 1.00 0.90 C
-ATOM 2718 OG1 THR B 158 -24.827 -11.350 26.117 1.00 0.90 O
-ATOM 2719 CG2 THR B 158 -26.165 -13.300 26.210 1.00 0.90 C
-ATOM 2720 N CYS B 159 -24.011 -11.822 29.695 1.00 0.89 N
-ATOM 2721 CA CYS B 159 -22.752 -11.286 30.158 1.00 0.89 C
-ATOM 2722 C CYS B 159 -21.661 -12.177 29.584 1.00 0.89 C
-ATOM 2723 O CYS B 159 -21.443 -13.301 30.014 1.00 0.89 O
-ATOM 2724 CB CYS B 159 -22.678 -11.260 31.697 1.00 0.89 C
-ATOM 2725 SG CYS B 159 -21.058 -10.655 32.296 1.00 0.89 S
-ATOM 2726 N ALA B 160 -20.925 -11.691 28.570 1.00 0.91 N
-ATOM 2727 CA ALA B 160 -19.878 -12.438 27.896 1.00 0.91 C
-ATOM 2728 C ALA B 160 -18.688 -12.840 28.761 1.00 0.91 C
-ATOM 2729 O ALA B 160 -18.071 -13.880 28.564 1.00 0.91 O
-ATOM 2730 CB ALA B 160 -19.371 -11.640 26.679 1.00 0.91 C
-ATOM 2731 N THR B 161 -18.279 -12.012 29.729 1.00 0.85 N
-ATOM 2732 CA THR B 161 -17.157 -12.321 30.612 1.00 0.85 C
-ATOM 2733 C THR B 161 -17.384 -13.434 31.610 1.00 0.85 C
-ATOM 2734 O THR B 161 -16.466 -14.215 31.860 1.00 0.85 O
-ATOM 2735 CB THR B 161 -16.632 -11.108 31.347 1.00 0.85 C
-ATOM 2736 OG1 THR B 161 -17.714 -10.387 31.911 1.00 0.85 O
-ATOM 2737 CG2 THR B 161 -15.943 -10.201 30.321 1.00 0.85 C
-ATOM 2738 N SER B 162 -18.587 -13.553 32.190 1.00 0.87 N
-ATOM 2739 CA SER B 162 -18.963 -14.689 33.022 1.00 0.87 C
-ATOM 2740 C SER B 162 -19.529 -15.848 32.218 1.00 0.87 C
-ATOM 2741 O SER B 162 -19.399 -17.012 32.593 1.00 0.87 O
-ATOM 2742 CB SER B 162 -20.066 -14.279 34.018 1.00 0.87 C
-ATOM 2743 OG SER B 162 -21.180 -13.723 33.323 1.00 0.87 O
-ATOM 2744 N GLY B 163 -20.157 -15.551 31.064 1.00 0.90 N
-ATOM 2745 CA GLY B 163 -20.819 -16.529 30.212 1.00 0.90 C
-ATOM 2746 C GLY B 163 -22.306 -16.643 30.397 1.00 0.90 C
-ATOM 2747 O GLY B 163 -22.945 -17.447 29.716 1.00 0.90 O
-ATOM 2748 N ASP B 164 -22.909 -15.836 31.291 1.00 0.89 N
-ATOM 2749 CA ASP B 164 -24.339 -15.846 31.542 1.00 0.89 C
-ATOM 2750 C ASP B 164 -25.179 -15.558 30.301 1.00 0.89 C
-ATOM 2751 O ASP B 164 -24.935 -14.617 29.543 1.00 0.89 O
-ATOM 2752 CB ASP B 164 -24.745 -14.831 32.637 1.00 0.89 C
-ATOM 2753 CG ASP B 164 -24.073 -15.144 33.958 1.00 0.89 C
-ATOM 2754 OD1 ASP B 164 -24.210 -16.297 34.428 1.00 0.89 O
-ATOM 2755 OD2 ASP B 164 -23.419 -14.220 34.513 1.00 0.89 O
-ATOM 2756 N GLY B 165 -26.189 -16.414 30.054 1.00 0.91 N
-ATOM 2757 CA GLY B 165 -27.133 -16.288 28.953 1.00 0.91 C
-ATOM 2758 C GLY B 165 -26.617 -16.686 27.598 1.00 0.91 C
-ATOM 2759 O GLY B 165 -27.350 -16.654 26.612 1.00 0.91 O
-ATOM 2760 N LEU B 166 -25.338 -17.083 27.464 1.00 0.89 N
-ATOM 2761 CA LEU B 166 -24.816 -17.516 26.179 1.00 0.89 C
-ATOM 2762 C LEU B 166 -25.471 -18.802 25.700 1.00 0.89 C
-ATOM 2763 O LEU B 166 -25.803 -18.943 24.524 1.00 0.89 O
-ATOM 2764 CB LEU B 166 -23.279 -17.686 26.179 1.00 0.89 C
-ATOM 2765 CG LEU B 166 -22.452 -16.402 26.397 1.00 0.89 C
-ATOM 2766 CD1 LEU B 166 -20.963 -16.757 26.298 1.00 0.89 C
-ATOM 2767 CD2 LEU B 166 -22.783 -15.291 25.393 1.00 0.89 C
-ATOM 2768 N TYR B 167 -25.701 -19.771 26.610 1.00 0.86 N
-ATOM 2769 CA TYR B 167 -26.331 -21.031 26.258 1.00 0.86 C
-ATOM 2770 C TYR B 167 -27.765 -20.877 25.794 1.00 0.86 C
-ATOM 2771 O TYR B 167 -28.108 -21.392 24.736 1.00 0.86 O
-ATOM 2772 CB TYR B 167 -26.200 -22.023 27.439 1.00 0.86 C
-ATOM 2773 CG TYR B 167 -26.664 -23.411 27.091 1.00 0.86 C
-ATOM 2774 CD1 TYR B 167 -28.008 -23.759 27.297 1.00 0.86 C
-ATOM 2775 CD2 TYR B 167 -25.775 -24.376 26.588 1.00 0.86 C
-ATOM 2776 CE1 TYR B 167 -28.459 -25.054 27.017 1.00 0.86 C
-ATOM 2777 CE2 TYR B 167 -26.225 -25.676 26.307 1.00 0.86 C
-ATOM 2778 CZ TYR B 167 -27.568 -26.012 26.528 1.00 0.86 C
-ATOM 2779 OH TYR B 167 -28.033 -27.318 26.280 1.00 0.86 O
-ATOM 2780 N GLU B 168 -28.602 -20.108 26.505 1.00 0.85 N
-ATOM 2781 CA GLU B 168 -30.005 -19.879 26.213 1.00 0.85 C
-ATOM 2782 C GLU B 168 -30.242 -19.292 24.832 1.00 0.85 C
-ATOM 2783 O GLU B 168 -31.092 -19.750 24.068 1.00 0.85 O
-ATOM 2784 CB GLU B 168 -30.608 -18.907 27.260 1.00 0.85 C
-ATOM 2785 CG GLU B 168 -30.712 -19.473 28.701 1.00 0.85 C
-ATOM 2786 CD GLU B 168 -29.469 -19.280 29.573 1.00 0.85 C
-ATOM 2787 OE1 GLU B 168 -28.327 -19.311 29.040 1.00 0.85 O
-ATOM 2788 OE2 GLU B 168 -29.658 -19.079 30.797 1.00 0.85 O
-ATOM 2789 N GLY B 169 -29.445 -18.278 24.432 1.00 0.90 N
-ATOM 2790 CA GLY B 169 -29.594 -17.704 23.099 1.00 0.90 C
-ATOM 2791 C GLY B 169 -29.097 -18.615 22.012 1.00 0.90 C
-ATOM 2792 O GLY B 169 -29.700 -18.731 20.947 1.00 0.90 O
-ATOM 2793 N LEU B 170 -27.976 -19.314 22.251 1.00 0.82 N
-ATOM 2794 CA LEU B 170 -27.449 -20.266 21.295 1.00 0.82 C
-ATOM 2795 C LEU B 170 -28.282 -21.531 21.155 1.00 0.82 C
-ATOM 2796 O LEU B 170 -28.389 -22.073 20.062 1.00 0.82 O
-ATOM 2797 CB LEU B 170 -25.966 -20.597 21.577 1.00 0.82 C
-ATOM 2798 CG LEU B 170 -24.995 -19.431 21.301 1.00 0.82 C
-ATOM 2799 CD1 LEU B 170 -23.560 -19.830 21.650 1.00 0.82 C
-ATOM 2800 CD2 LEU B 170 -25.053 -18.928 19.854 1.00 0.82 C
-ATOM 2801 N ASP B 171 -28.924 -22.011 22.235 1.00 0.87 N
-ATOM 2802 CA ASP B 171 -29.872 -23.112 22.215 1.00 0.87 C
-ATOM 2803 C ASP B 171 -31.085 -22.830 21.341 1.00 0.87 C
-ATOM 2804 O ASP B 171 -31.435 -23.602 20.443 1.00 0.87 O
-ATOM 2805 CB ASP B 171 -30.307 -23.404 23.668 1.00 0.87 C
-ATOM 2806 CG ASP B 171 -30.967 -24.764 23.805 1.00 0.87 C
-ATOM 2807 OD1 ASP B 171 -30.620 -25.675 23.011 1.00 0.87 O
-ATOM 2808 OD2 ASP B 171 -31.806 -24.895 24.729 1.00 0.87 O
-ATOM 2809 N TRP B 172 -31.667 -21.618 21.486 1.00 0.84 N
-ATOM 2810 CA TRP B 172 -32.686 -21.118 20.581 1.00 0.84 C
-ATOM 2811 C TRP B 172 -32.224 -21.155 19.123 1.00 0.84 C
-ATOM 2812 O TRP B 172 -32.894 -21.711 18.256 1.00 0.84 O
-ATOM 2813 CB TRP B 172 -33.053 -19.650 20.947 1.00 0.84 C
-ATOM 2814 CG TRP B 172 -34.072 -19.011 20.020 1.00 0.84 C
-ATOM 2815 CD1 TRP B 172 -35.426 -19.185 20.003 1.00 0.84 C
-ATOM 2816 CD2 TRP B 172 -33.739 -18.182 18.897 1.00 0.84 C
-ATOM 2817 NE1 TRP B 172 -35.965 -18.522 18.927 1.00 0.84 N
-ATOM 2818 CE2 TRP B 172 -34.962 -17.897 18.232 1.00 0.84 C
-ATOM 2819 CE3 TRP B 172 -32.532 -17.669 18.426 1.00 0.84 C
-ATOM 2820 CZ2 TRP B 172 -34.980 -17.087 17.113 1.00 0.84 C
-ATOM 2821 CZ3 TRP B 172 -32.564 -16.838 17.300 1.00 0.84 C
-ATOM 2822 CH2 TRP B 172 -33.775 -16.545 16.656 1.00 0.84 C
-ATOM 2823 N LEU B 173 -31.023 -20.605 18.853 1.00 0.85 N
-ATOM 2824 CA LEU B 173 -30.408 -20.488 17.541 1.00 0.85 C
-ATOM 2825 C LEU B 173 -30.160 -21.848 16.904 1.00 0.85 C
-ATOM 2826 O LEU B 173 -30.411 -22.071 15.716 1.00 0.85 O
-ATOM 2827 CB LEU B 173 -29.107 -19.657 17.740 1.00 0.85 C
-ATOM 2828 CG LEU B 173 -28.406 -18.993 16.534 1.00 0.85 C
-ATOM 2829 CD1 LEU B 173 -27.108 -19.721 16.164 1.00 0.85 C
-ATOM 2830 CD2 LEU B 173 -29.308 -18.793 15.317 1.00 0.85 C
-ATOM 2831 N SER B 174 -29.741 -22.830 17.714 1.00 0.79 N
-ATOM 2832 CA SER B 174 -29.580 -24.220 17.331 1.00 0.79 C
-ATOM 2833 C SER B 174 -30.852 -24.862 16.834 1.00 0.79 C
-ATOM 2834 O SER B 174 -30.841 -25.528 15.805 1.00 0.79 O
-ATOM 2835 CB SER B 174 -29.038 -25.070 18.506 1.00 0.79 C
-ATOM 2836 OG SER B 174 -27.828 -25.712 18.109 1.00 0.79 O
-ATOM 2837 N ASN B 175 -32.006 -24.660 17.508 1.00 0.79 N
-ATOM 2838 CA ASN B 175 -33.286 -25.151 17.012 1.00 0.79 C
-ATOM 2839 C ASN B 175 -33.667 -24.565 15.667 1.00 0.79 C
-ATOM 2840 O ASN B 175 -34.072 -25.296 14.770 1.00 0.79 O
-ATOM 2841 CB ASN B 175 -34.438 -24.864 18.007 1.00 0.79 C
-ATOM 2842 CG ASN B 175 -34.435 -25.895 19.121 1.00 0.79 C
-ATOM 2843 OD1 ASN B 175 -34.076 -25.614 20.260 1.00 0.79 O
-ATOM 2844 ND2 ASN B 175 -34.868 -27.136 18.806 1.00 0.79 N
-ATOM 2845 N GLN B 176 -33.484 -23.247 15.462 1.00 0.78 N
-ATOM 2846 CA GLN B 176 -33.879 -22.598 14.223 1.00 0.78 C
-ATOM 2847 C GLN B 176 -33.133 -23.158 13.018 1.00 0.78 C
-ATOM 2848 O GLN B 176 -33.695 -23.414 11.956 1.00 0.78 O
-ATOM 2849 CB GLN B 176 -33.684 -21.067 14.304 1.00 0.78 C
-ATOM 2850 CG GLN B 176 -34.193 -20.389 15.602 1.00 0.78 C
-ATOM 2851 CD GLN B 176 -35.572 -20.859 16.073 1.00 0.78 C
-ATOM 2852 OE1 GLN B 176 -36.588 -20.716 15.387 1.00 0.78 O
-ATOM 2853 NE2 GLN B 176 -35.627 -21.456 17.281 1.00 0.78 N
-ATOM 2854 N LEU B 177 -31.831 -23.422 13.204 1.00 0.76 N
-ATOM 2855 CA LEU B 177 -30.954 -23.995 12.206 1.00 0.76 C
-ATOM 2856 C LEU B 177 -31.116 -25.506 12.049 1.00 0.76 C
-ATOM 2857 O LEU B 177 -30.738 -26.085 11.029 1.00 0.76 O
-ATOM 2858 CB LEU B 177 -29.495 -23.699 12.622 1.00 0.76 C
-ATOM 2859 CG LEU B 177 -28.930 -22.291 12.312 1.00 0.76 C
-ATOM 2860 CD1 LEU B 177 -29.918 -21.131 12.488 1.00 0.76 C
-ATOM 2861 CD2 LEU B 177 -27.694 -22.061 13.192 1.00 0.76 C
-ATOM 2862 N ARG B 178 -31.700 -26.197 13.047 1.00 0.67 N
-ATOM 2863 CA ARG B 178 -31.925 -27.633 13.008 1.00 0.67 C
-ATOM 2864 C ARG B 178 -33.028 -28.022 12.049 1.00 0.67 C
-ATOM 2865 O ARG B 178 -33.023 -29.107 11.474 1.00 0.67 O
-ATOM 2866 CB ARG B 178 -32.258 -28.137 14.426 1.00 0.67 C
-ATOM 2867 CG ARG B 178 -32.036 -29.644 14.667 1.00 0.67 C
-ATOM 2868 CD ARG B 178 -31.965 -30.005 16.155 1.00 0.67 C
-ATOM 2869 NE ARG B 178 -30.842 -29.201 16.738 1.00 0.67 N
-ATOM 2870 CZ ARG B 178 -29.685 -29.671 17.214 1.00 0.67 C
-ATOM 2871 NH1 ARG B 178 -29.411 -30.967 17.285 1.00 0.67 N
-ATOM 2872 NH2 ARG B 178 -28.803 -28.782 17.664 1.00 0.67 N
-ATOM 2873 N ASN B 179 -33.975 -27.098 11.818 1.00 0.69 N
-ATOM 2874 CA ASN B 179 -35.072 -27.287 10.896 1.00 0.69 C
-ATOM 2875 C ASN B 179 -35.129 -26.125 9.911 1.00 0.69 C
-ATOM 2876 O ASN B 179 -36.167 -25.501 9.704 1.00 0.69 O
-ATOM 2877 CB ASN B 179 -36.411 -27.539 11.645 1.00 0.69 C
-ATOM 2878 CG ASN B 179 -36.683 -26.571 12.796 1.00 0.69 C
-ATOM 2879 OD1 ASN B 179 -36.713 -26.963 13.965 1.00 0.69 O
-ATOM 2880 ND2 ASN B 179 -36.931 -25.288 12.465 1.00 0.69 N
-ATOM 2881 N GLN B 180 -33.974 -25.808 9.291 1.00 0.54 N
-ATOM 2882 CA GLN B 180 -33.837 -24.716 8.337 1.00 0.54 C
-ATOM 2883 C GLN B 180 -34.270 -25.072 6.917 1.00 0.54 C
-ATOM 2884 O GLN B 180 -35.323 -24.641 6.451 1.00 0.54 O
-ATOM 2885 CB GLN B 180 -32.380 -24.168 8.317 1.00 0.54 C
-ATOM 2886 CG GLN B 180 -32.233 -22.746 8.912 1.00 0.54 C
-ATOM 2887 CD GLN B 180 -32.457 -21.565 7.964 1.00 0.54 C
-ATOM 2888 OE1 GLN B 180 -31.960 -20.472 8.245 1.00 0.54 O
-ATOM 2889 NE2 GLN B 180 -33.187 -21.750 6.846 1.00 0.54 N
-ATOM 2890 N LYS B 181 -33.415 -25.805 6.184 1.00 0.66 N
-ATOM 2891 CA LYS B 181 -33.632 -26.295 4.847 1.00 0.66 C
-ATOM 2892 C LYS B 181 -32.840 -27.626 4.744 1.00 0.66 C
-ATOM 2893 O LYS B 181 -31.973 -27.893 5.630 1.00 0.66 O
-ATOM 2894 CB LYS B 181 -33.117 -25.342 3.725 1.00 0.66 C
-ATOM 2895 CG LYS B 181 -33.823 -23.977 3.621 1.00 0.66 C
-ATOM 2896 CD LYS B 181 -34.038 -23.526 2.165 1.00 0.66 C
-ATOM 2897 CE LYS B 181 -34.726 -22.162 2.071 1.00 0.66 C
-ATOM 2898 NZ LYS B 181 -35.067 -21.856 0.664 1.00 0.66 N
-ATOM 2899 OXT LYS B 181 -33.088 -28.372 3.762 1.00 0.66 O
-TER 2900 LYS B 181
-HETATM 2901 PB GDP _ 3 -3.572 -2.551 15.491 1.00 24.31 P
-HETATM 2902 O1B GDP _ 3 -3.502 -4.088 15.696 1.00 22.93 O
-HETATM 2903 O2B GDP _ 3 -2.325 -1.879 15.899 1.00 24.73 O
-HETATM 2904 O3B GDP _ 3 -4.741 -2.069 16.317 1.00 26.63 O
-HETATM 2905 O3A GDP _ 3 -3.978 -2.138 14.040 1.00 25.26 O
-HETATM 2906 PA GDP _ 3 -4.437 -2.526 12.628 1.00 27.27 P
-HETATM 2907 O1A GDP _ 3 -3.525 -3.403 11.866 1.00 30.11 O
-HETATM 2908 O2A GDP _ 3 -5.815 -3.228 12.795 1.00 30.45 O
-HETATM 2909 O5' GDP _ 3 -4.525 -1.213 11.808 1.00 29.82 O
-HETATM 2910 C5' GDP _ 3 -5.259 -0.073 12.178 1.00 30.75 C
-HETATM 2911 C4' GDP _ 3 -5.854 0.568 10.894 1.00 34.62 C
-HETATM 2912 O4' GDP _ 3 -4.757 1.296 10.263 1.00 35.90 O
-HETATM 2913 C3' GDP _ 3 -6.312 -0.457 9.772 1.00 35.81 C
-HETATM 2914 O3' GDP _ 3 -7.603 -0.038 9.246 1.00 41.34 O
-HETATM 2915 C2' GDP _ 3 -5.173 -0.550 8.710 1.00 33.23 C
-HETATM 2916 O2' GDP _ 3 -5.618 -1.252 7.478 1.00 28.09 O
-HETATM 2917 C1' GDP _ 3 -4.513 0.878 8.852 1.00 33.51 C
-HETATM 2918 N9 GDP _ 3 -3.011 0.751 8.571 1.00 34.49 N
-HETATM 2919 C8 GDP _ 3 -2.069 -0.133 9.045 1.00 32.19 C
-HETATM 2920 N7 GDP _ 3 -0.841 0.067 8.552 1.00 32.43 N
-HETATM 2921 C5 GDP _ 3 -1.023 1.149 7.709 1.00 31.75 C
-HETATM 2922 C6 GDP _ 3 -0.120 1.855 6.917 1.00 32.20 C
-HETATM 2923 O6 GDP _ 3 1.085 1.653 6.846 1.00 33.57 O
-HETATM 2924 N1 GDP _ 3 -0.677 2.886 6.214 1.00 30.88 N
-HETATM 2925 C2 GDP _ 3 -1.950 3.241 6.236 1.00 31.82 C
-HETATM 2926 N2 GDP _ 3 -2.361 4.337 5.484 1.00 28.31 N
-HETATM 2927 N3 GDP _ 3 -2.820 2.597 6.981 1.00 31.37 N
-HETATM 2928 C4 GDP _ 3 -2.345 1.571 7.705 1.00 31.71 C
-HETATM 2929 PB GDP _ 4 -15.411 -6.701 20.230 1.00 21.70 P
-HETATM 2930 O1B GDP _ 4 -16.795 -6.781 19.777 1.00 17.96 O
-HETATM 2931 O2B GDP _ 4 -14.650 -7.863 19.677 1.00 20.42 O
-HETATM 2932 O3B GDP _ 4 -14.662 -5.408 19.858 1.00 20.13 O
-HETATM 2933 O3A GDP _ 4 -15.272 -6.919 21.828 1.00 19.52 O
-HETATM 2934 PA GDP _ 4 -14.518 -7.489 23.025 1.00 22.04 P
-HETATM 2935 O1A GDP _ 4 -14.678 -8.967 23.244 1.00 21.87 O
-HETATM 2936 O2A GDP _ 4 -13.033 -7.084 23.053 1.00 25.80 O
-HETATM 2937 O5' GDP _ 4 -15.095 -6.744 24.221 1.00 24.58 O
-HETATM 2938 C5' GDP _ 4 -14.834 -5.376 24.499 1.00 24.04 C
-HETATM 2939 C4' GDP _ 4 -14.462 -5.184 26.002 1.00 27.29 C
-HETATM 2940 O4' GDP _ 4 -15.735 -5.471 26.613 1.00 27.43 O
-HETATM 2941 C3' GDP _ 4 -13.500 -6.203 26.710 1.00 28.22 C
-HETATM 2942 O3' GDP _ 4 -12.835 -5.515 27.831 1.00 29.90 O
-HETATM 2943 C2' GDP _ 4 -14.426 -7.308 27.247 1.00 26.76 C
-HETATM 2944 O2' GDP _ 4 -13.724 -7.979 28.340 1.00 26.31 O
-HETATM 2945 C1' GDP _ 4 -15.621 -6.442 27.643 1.00 25.98 C
-HETATM 2946 N9 GDP _ 4 -16.835 -7.246 27.616 1.00 25.88 N
-HETATM 2947 C8 GDP _ 4 -17.294 -8.233 26.833 1.00 25.17 C
-HETATM 2948 N7 GDP _ 4 -18.422 -8.850 27.263 1.00 25.96 N
-HETATM 2949 C5 GDP _ 4 -18.693 -8.155 28.447 1.00 30.04 C
-HETATM 2950 C6 GDP _ 4 -19.691 -8.301 29.498 1.00 30.38 C
-HETATM 2951 O6 GDP _ 4 -20.641 -9.090 29.553 1.00 31.53 O
-HETATM 2952 N1 GDP _ 4 -19.482 -7.389 30.544 1.00 30.93 N
-HETATM 2953 C2 GDP _ 4 -18.489 -6.453 30.612 1.00 31.28 C
-HETATM 2954 N2 GDP _ 4 -18.331 -5.587 31.665 1.00 29.37 N
-HETATM 2955 N3 GDP _ 4 -17.581 -6.318 29.654 1.00 30.49 N
-HETATM 2956 C4 GDP _ 4 -17.694 -7.159 28.617 1.00 27.66 C
-CONECT 2901 2902 2903 2904 2905
-CONECT 2902 2901
-CONECT 2903 2901
-CONECT 2904 2901
-CONECT 2905 2901 2906
-CONECT 2906 2905 2907 2908 2909
-CONECT 2907 2906
-CONECT 2908 2906
-CONECT 2909 2906 2910
-CONECT 2910 2909 2911
-CONECT 2911 2910 2912 2913
-CONECT 2912 2911 2917
-CONECT 2913 2911 2914 2915
-CONECT 2914 2913
-CONECT 2915 2913 2916 2917
-CONECT 2916 2915
-CONECT 2917 2912 2915 2918
-CONECT 2918 2917 2919 2928
-CONECT 2919 2918 2920
-CONECT 2920 2919 2921
-CONECT 2921 2920 2922 2928
-CONECT 2922 2921 2923 2924
-CONECT 2923 2922
-CONECT 2924 2922 2925
-CONECT 2925 2924 2926 2927
-CONECT 2926 2925
-CONECT 2927 2925 2928
-CONECT 2928 2918 2921 2927
-CONECT 2929 2930 2931 2932 2933
-CONECT 2930 2929
-CONECT 2931 2929
-CONECT 2932 2929
-CONECT 2933 2929 2934
-CONECT 2934 2933 2935 2936 2937
-CONECT 2935 2934
-CONECT 2936 2934
-CONECT 2937 2934 2938
-CONECT 2938 2937 2939
-CONECT 2939 2938 2940 2941
-CONECT 2940 2939 2945
-CONECT 2941 2939 2942 2943
-CONECT 2942 2941
-CONECT 2943 2941 2944 2945
-CONECT 2944 2943
-CONECT 2945 2940 2943 2946
-CONECT 2946 2945 2947 2956
-CONECT 2947 2946 2948
-CONECT 2948 2947 2949
-CONECT 2949 2948 2950 2956
-CONECT 2950 2949 2951 2952
-CONECT 2951 2950
-CONECT 2952 2950 2953
-CONECT 2953 2952 2954 2955
-CONECT 2954 2953
-CONECT 2955 2953 2956
-CONECT 2956 2946 2949 2955
-END
diff --git a/modules/mol/alg/tests/testfiles/P84080_model_02_protein.pdb.gz b/modules/mol/alg/tests/testfiles/P84080_model_02_protein.pdb.gz
deleted file mode 100644
index a9a12be6a055cdf3ab96d46368f8d5afdad0150d..0000000000000000000000000000000000000000
Binary files a/modules/mol/alg/tests/testfiles/P84080_model_02_protein.pdb.gz and /dev/null differ
diff --git a/modules/mol/alg/tests/testfiles/P84080_model_03.cif.gz b/modules/mol/alg/tests/testfiles/P84080_model_03.cif.gz
deleted file mode 100644
index 05dce44fa6ced7563510d47c51520ecaa0c41763..0000000000000000000000000000000000000000
Binary files a/modules/mol/alg/tests/testfiles/P84080_model_03.cif.gz and /dev/null differ
diff --git a/modules/mol/alg/tests/testfiles/P84080_model_03.pdb b/modules/mol/alg/tests/testfiles/P84080_model_03.pdb
deleted file mode 100644
index 6e71eb7b9cb796a7eb615b8e64941159e81f8c28..0000000000000000000000000000000000000000
--- a/modules/mol/alg/tests/testfiles/P84080_model_03.pdb
+++ /dev/null
@@ -1,1523 +0,0 @@
-TITLE SWISS-MODEL SERVER (https://swissmodel.expasy.org)
-TITLE 2 ARF1_BOVIN P84080 ADP-ribosylation factor 1
-EXPDTA THEORETICAL MODEL (SWISS-MODEL SERVER)
-AUTHOR SWISS-MODEL SERVER (SEE REFERENCE IN JRNL Records)
-REVDAT 1 23-DEC-22 1MOD 1 13:23
-JRNL AUTH A.WATERHOUSE,M.BERTONI,S.BIENERT,G.STUDER,G.TAURIELLO,
-JRNL AUTH 2 R.GUMIENNY,F.T.HEER,T.A.P.DE BEER,C.REMPFER,L.BORDOLI,
-JRNL AUTH 3 R.LEPORE,T.SCHWEDE
-JRNL TITL SWISS-MODEL: HOMOLOGY MODELLING OF PROTEIN STRUCTURES AND
-JRNL TITL 2 COMPLEXES
-JRNL REF NUCLEIC.ACIDS.RES.. V. 46 W296 2018
-JRNL PMID 29788355
-JRNL DOI 10.1093/nar/gky427
-REMARK 1
-REMARK 1 REFERENCE 1
-REMARK 1 AUTH S.BIENERT,A.WATERHOUSE,T.A.P.DE BEER,G.TAURIELLO,G.STUDER,
-REMARK 1 AUTH 2 L.BORDOLI,T.SCHWEDE
-REMARK 1 TITL THE SWISS-MODEL REPOSITORY - NEW FEATURES AND FUNCTIONALITY
-REMARK 1 REF NUCLEIC.ACIDS.RES.. V. 45 2017
-REMARK 1 REFN ISSN 0305-1048
-REMARK 1 PMID 27899672
-REMARK 1 DOI 10.1093/nar/gkw1132
-REMARK 1
-REMARK 1 REFERENCE 2
-REMARK 1 AUTH N.GUEX,M.C.PEITSCH,T.SCHWEDE
-REMARK 1 TITL AUTOMATED COMPARATIVE PROTEIN STRUCTURE MODELING WITH
-REMARK 1 TITL 2 SWISS-MODEL AND SWISS-PDBVIEWER: A HISTORICAL PERSPECTIVE
-REMARK 1 REF ELECTROPHORESIS V. 30 2009
-REMARK 1 REFN ISSN 0173-0835
-REMARK 1 PMID 19517507
-REMARK 1 DOI 10.1002/elps.200900140
-REMARK 1
-REMARK 1 REFERENCE 3
-REMARK 1 AUTH G.STUDER,G.TAURIELLO,S.BIENERT,M.BIASINI,N.JOHNER,T.SCHWEDE
-REMARK 1 TITL PROMOD3 - A VERSATILE HOMOLOGY MODELLING TOOLBOX
-REMARK 1 REF PLOS COMP. BIOL. V. 17 2021
-REMARK 1 REFN ISSN
-REMARK 1 PMID 33507980
-REMARK 1 DOI https://doi.org/10.1371/journal.pcbi.1008667
-REMARK 1
-REMARK 1 REFERENCE 4
-REMARK 1 AUTH G.STUDER,C.REMPFER,A.WATERHOUSE,R.GUMIENNY,J.HAAS,T.SCHWEDE
-REMARK 1 TITL QMEANDISCO - DISTANCE CONSTRAINTS APPLIED ON MODEL QUALITY
-REMARK 1 TITL 2 ESTIMATION
-REMARK 1 REF BIOINFORMATICS V. 36 2020
-REMARK 1 REFN ISSN
-REMARK 1 PMID 31697312
-REMARK 1 DOI https://doi.org/10.1093/bioinformatics/btz828
-REMARK 1
-REMARK 1 REFERENCE 5
-REMARK 1 AUTH P.BENKERT,M.BIASINI,T.SCHWEDE
-REMARK 1 TITL TOWARD THE ESTIMATION OF THE ABSOLUTE QUALITY OF INDIVIDUAL
-REMARK 1 TITL 2 PROTEIN STRUCTURE MODELS
-REMARK 1 REF BIOINFORMATICS V. 27 2011
-REMARK 1 REFN ISSN 1367-4803
-REMARK 1 PMID 21134891
-REMARK 1 DOI 10.1093/bioinformatics/btq662
-REMARK 1
-REMARK 1 REFERENCE 6
-REMARK 1 AUTH M.BERTONI,F.KIEFER,M.BIASINI,L.BORDOLI,T.SCHWEDE
-REMARK 1 TITL MODELING PROTEIN QUATERNARY STRUCTURE OF HOMO- AND
-REMARK 1 TITL 2 HETERO-OLIGOMERS BEYOND BINARY INTERACTIONS BY HOMOLOGY
-REMARK 1 REF SCI.REP. V. 7 2017
-REMARK 1 REFN ISSN
-REMARK 1 PMID 28874689
-REMARK 1 DOI 10.1038/s41598-017-09654-8
-REMARK 1
-REMARK 1 DISCLAIMER
-REMARK 1 The SWISS-MODEL SERVER produces theoretical models for proteins.
-REMARK 1 The results of any theoretical modelling procedure is
-REMARK 1 NON-EXPERIMENTAL and MUST be considered with care. These models may
-REMARK 1 contain significant errors. This is especially true for automated
-REMARK 1 modeling since there is no human intervention during model
-REMARK 1 building. Please read the header section and the logfile carefully
-REMARK 1 to know what templates and alignments were used during the model
-REMARK 1 building process. All information by the SWISS-MODEL SERVER is
-REMARK 1 provided "AS-IS", without any warranty, expressed or implied.
-REMARK 2
-REMARK 2 COPYRIGHT NOTICE
-REMARK 2 This SWISS-MODEL protein model is copyright. It is produced by the
-REMARK 2 SWISS-MODEL server, developed by the Computational Structural
-REMARK 2 Biology Group at the SIB Swiss Institute of Bioinformatics at the
-REMARK 2 Biozentrum, University of Basel (https://swissmodel.expasy.org). This
-REMARK 2 model is licensed under the CC BY-SA 4.0 Creative Commons
-REMARK 2 Attribution-ShareAlike 4.0 International License
-REMARK 2 (https://creativecommons.org/licenses/by-sa/4.0/legalcode), i.e. you
-REMARK 2 can copy and redistribute the model in any medium or format,
-REMARK 2 transform and build upon the model for any purpose, even
-REMARK 2 commercially, under the following terms:
-REMARK 2 Attribution - You must give appropriate credit, provide a link to
-REMARK 2 the license, and indicate if changes were made. You may do so in any
-REMARK 2 reasonable manner, but not in any way that suggests the licensor
-REMARK 2 endorses you or your use. When you publish, patent or distribute
-REMARK 2 results that were fully or partially based on the model, please cite
-REMARK 2 the corresponding papers mentioned under JRNL.
-REMARK 2 ShareAlike - If you remix, transform, or build upon the material,
-REMARK 2 you must distribute your contributions under the same license as the
-REMARK 2 original.
-REMARK 2 No additional restrictions - you may not apply legal terms or
-REMARK 2 technological measures that legally restrict others from doing
-REMARK 2 anything the license permits.
-REMARK 2 Find a human-readable summary of (and not a substitute for) the
-REMARK 2 CC BY-SA 4.0 license at this link:
-REMARK 2 https://creativecommons.org/licenses/by-sa/4.0/
-REMARK 3
-REMARK 3 MODEL INFORMATION
-REMARK 3 ENGIN PROMOD3
-REMARK 3 VERSN 3.2.1
-REMARK 3 OSTAT monomer
-REMARK 3 OSRSN MONOMER (USER)
-REMARK 3 QSPRD NA
-REMARK 3 GMQE 0.73
-REMARK 3 QMNV 4.3.0
-REMARK 3 QMNDG 0.76
-REMARK 3 MODT FALSE
-REMARK 3
-REMARK 3 MODEL LIGAND 1
-REMARK 3 NAME GDP
-REMARK 3 BIND A.25
-REMARK 3 BIND 2 A.26
-REMARK 3 BIND 3 A.27
-REMARK 3 BIND 4 A.28
-REMARK 3 BIND 5 A.29
-REMARK 3 BIND 6 A.30
-REMARK 3 BIND 7 A.31
-REMARK 3 BIND 8 A.32
-REMARK 3 BIND 9 A.126
-REMARK 3 BIND 10 A.127
-REMARK 3 BIND 11 A.129
-REMARK 3 BIND 12 A.130
-REMARK 3 BIND 13 A.159
-REMARK 3 BIND 14 A.160
-REMARK 3 BIND 15 A.161
-REMARK 3 BIND 16 _.2
-REMARK 3
-REMARK 3 TEMPLATE 1
-REMARK 3 PDBID 1re0
-REMARK 3 CHAIN A
-REMARK 3 MMCIF A
-REMARK 3 PDBV 2022-12-09
-REMARK 3 SMTLE 1re0.1.A
-REMARK 3 SMTLV 2022-12-14
-REMARK 3 MTHD X-RAY DIFFRACTION 2.40 A
-REMARK 3 FOUND BLAST
-REMARK 3 GMQE 0.72
-REMARK 3 SIM 0.61
-REMARK 3 SID 100.00
-REMARK 3 OSTAT hetero-oligomer
-REMARK 3 LIGND MG
-REMARK 3 LIGND 2 GDP
-REMARK 3 LIGND 3 AFB
-REMARK 3 ALN A TRG MGNIFANLFKGLFGKKEMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEY
-REMARK 3 ALN A TRG KNISFTVWDVGGQDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDEL
-REMARK 3 ALN A TRG RDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLS
-REMARK 3 ALN A TRG NQLRNQK
-REMARK 3 ALN A TPL -----------------MRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEY
-REMARK 3 ALN A TPL KNISFTVWDVGGQDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDEL
-REMARK 3 ALN A TPL RDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLS
-REMARK 3 ALN A TPL NQLRNQK
-REMARK 3 ALN A OFF 0
-ATOM 1 N MET A 18 40.753 -9.460 33.914 1.00 0.56 N
-ATOM 2 CA MET A 18 40.116 -8.708 32.773 1.00 0.56 C
-ATOM 3 C MET A 18 39.559 -7.373 33.277 1.00 0.56 C
-ATOM 4 O MET A 18 39.032 -7.350 34.385 1.00 0.56 O
-ATOM 5 CB MET A 18 39.007 -9.644 32.225 1.00 0.56 C
-ATOM 6 CG MET A 18 38.417 -9.301 30.843 1.00 0.56 C
-ATOM 7 SD MET A 18 37.585 -10.709 30.051 1.00 0.56 S
-ATOM 8 CE MET A 18 38.911 -11.207 28.905 1.00 0.56 C
-ATOM 9 N ARG A 19 39.695 -6.236 32.548 1.00 0.65 N
-ATOM 10 CA ARG A 19 39.389 -4.913 33.063 1.00 0.65 C
-ATOM 11 C ARG A 19 38.313 -4.254 32.246 1.00 0.65 C
-ATOM 12 O ARG A 19 38.331 -4.318 31.013 1.00 0.65 O
-ATOM 13 CB ARG A 19 40.590 -3.964 32.944 1.00 0.65 C
-ATOM 14 CG ARG A 19 41.808 -4.411 33.751 1.00 0.65 C
-ATOM 15 CD ARG A 19 42.942 -3.414 33.558 1.00 0.65 C
-ATOM 16 NE ARG A 19 44.144 -4.007 34.220 1.00 0.65 N
-ATOM 17 CZ ARG A 19 45.338 -3.403 34.216 1.00 0.65 C
-ATOM 18 NH1 ARG A 19 45.528 -2.256 33.569 1.00 0.65 N
-ATOM 19 NH2 ARG A 19 46.360 -3.965 34.859 1.00 0.65 N
-ATOM 20 N ILE A 20 37.379 -3.612 32.955 1.00 0.80 N
-ATOM 21 CA ILE A 20 36.264 -2.864 32.433 1.00 0.80 C
-ATOM 22 C ILE A 20 36.261 -1.494 33.078 1.00 0.80 C
-ATOM 23 O ILE A 20 36.430 -1.351 34.289 1.00 0.80 O
-ATOM 24 CB ILE A 20 34.960 -3.569 32.777 1.00 0.80 C
-ATOM 25 CG1 ILE A 20 34.946 -5.027 32.281 1.00 0.80 C
-ATOM 26 CG2 ILE A 20 33.755 -2.795 32.222 1.00 0.80 C
-ATOM 27 CD1 ILE A 20 35.080 -5.147 30.772 1.00 0.80 C
-ATOM 28 N LEU A 21 36.060 -0.437 32.275 1.00 0.81 N
-ATOM 29 CA LEU A 21 35.908 0.910 32.788 1.00 0.81 C
-ATOM 30 C LEU A 21 34.449 1.309 32.773 1.00 0.81 C
-ATOM 31 O LEU A 21 33.713 1.016 31.835 1.00 0.81 O
-ATOM 32 CB LEU A 21 36.731 1.944 31.991 1.00 0.81 C
-ATOM 33 CG LEU A 21 38.257 1.720 32.046 1.00 0.81 C
-ATOM 34 CD1 LEU A 21 38.961 2.864 31.307 1.00 0.81 C
-ATOM 35 CD2 LEU A 21 38.814 1.596 33.477 1.00 0.81 C
-ATOM 36 N MET A 22 33.997 1.993 33.838 1.00 0.83 N
-ATOM 37 CA MET A 22 32.657 2.515 33.933 1.00 0.83 C
-ATOM 38 C MET A 22 32.699 4.032 33.917 1.00 0.83 C
-ATOM 39 O MET A 22 33.251 4.683 34.803 1.00 0.83 O
-ATOM 40 CB MET A 22 31.904 1.990 35.174 1.00 0.83 C
-ATOM 41 CG MET A 22 30.459 2.515 35.227 1.00 0.83 C
-ATOM 42 SD MET A 22 29.303 1.537 36.216 1.00 0.83 S
-ATOM 43 CE MET A 22 29.817 2.463 37.673 1.00 0.83 C
-ATOM 44 N VAL A 23 32.111 4.636 32.872 1.00 0.87 N
-ATOM 45 CA VAL A 23 32.114 6.066 32.663 1.00 0.87 C
-ATOM 46 C VAL A 23 30.683 6.528 32.580 1.00 0.87 C
-ATOM 47 O VAL A 23 29.731 5.749 32.578 1.00 0.87 O
-ATOM 48 CB VAL A 23 32.863 6.527 31.413 1.00 0.87 C
-ATOM 49 CG1 VAL A 23 34.316 6.033 31.472 1.00 0.87 C
-ATOM 50 CG2 VAL A 23 32.155 6.063 30.128 1.00 0.87 C
-ATOM 51 N GLY A 24 30.480 7.848 32.544 1.00 0.92 N
-ATOM 52 CA GLY A 24 29.150 8.400 32.446 1.00 0.92 C
-ATOM 53 C GLY A 24 29.212 9.753 33.040 1.00 0.92 C
-ATOM 54 O GLY A 24 30.028 9.985 33.939 1.00 0.92 O
-ATOM 55 N LEU A 25 28.354 10.680 32.580 1.00 0.87 N
-ATOM 56 CA LEU A 25 28.214 12.014 33.144 1.00 0.87 C
-ATOM 57 C LEU A 25 28.106 12.011 34.665 1.00 0.87 C
-ATOM 58 O LEU A 25 27.773 11.010 35.314 1.00 0.87 O
-ATOM 59 CB LEU A 25 27.041 12.836 32.533 1.00 0.87 C
-ATOM 60 CG LEU A 25 27.079 13.039 31.003 1.00 0.87 C
-ATOM 61 CD1 LEU A 25 25.905 13.922 30.554 1.00 0.87 C
-ATOM 62 CD2 LEU A 25 28.371 13.707 30.527 1.00 0.87 C
-ATOM 63 N ASP A 26 28.412 13.155 35.298 1.00 0.81 N
-ATOM 64 CA ASP A 26 28.137 13.349 36.698 1.00 0.81 C
-ATOM 65 C ASP A 26 26.638 13.109 36.992 1.00 0.81 C
-ATOM 66 O ASP A 26 25.783 13.396 36.151 1.00 0.81 O
-ATOM 67 CB ASP A 26 28.660 14.737 37.106 1.00 0.81 C
-ATOM 68 CG ASP A 26 28.498 14.835 38.603 1.00 0.81 C
-ATOM 69 OD1 ASP A 26 27.405 15.270 39.029 1.00 0.81 O
-ATOM 70 OD2 ASP A 26 29.404 14.323 39.302 1.00 0.81 O
-ATOM 71 N ALA A 27 26.311 12.459 38.125 1.00 0.85 N
-ATOM 72 CA ALA A 27 24.948 12.169 38.542 1.00 0.85 C
-ATOM 73 C ALA A 27 24.210 11.065 37.768 1.00 0.85 C
-ATOM 74 O ALA A 27 23.055 10.748 38.077 1.00 0.85 O
-ATOM 75 CB ALA A 27 24.104 13.456 38.668 1.00 0.85 C
-ATOM 76 N ALA A 28 24.879 10.363 36.818 1.00 0.91 N
-ATOM 77 CA ALA A 28 24.319 9.246 36.064 1.00 0.91 C
-ATOM 78 C ALA A 28 23.950 8.042 36.931 1.00 0.91 C
-ATOM 79 O ALA A 28 23.023 7.282 36.646 1.00 0.91 O
-ATOM 80 CB ALA A 28 25.282 8.840 34.926 1.00 0.91 C
-ATOM 81 N GLY A 29 24.661 7.889 38.064 1.00 0.90 N
-ATOM 82 CA GLY A 29 24.441 6.848 39.062 1.00 0.90 C
-ATOM 83 C GLY A 29 25.573 5.888 39.232 1.00 0.90 C
-ATOM 84 O GLY A 29 25.389 4.829 39.822 1.00 0.90 O
-ATOM 85 N LYS A 30 26.786 6.225 38.766 1.00 0.81 N
-ATOM 86 CA LYS A 30 27.954 5.369 38.847 1.00 0.81 C
-ATOM 87 C LYS A 30 28.313 4.907 40.256 1.00 0.81 C
-ATOM 88 O LYS A 30 28.419 3.708 40.516 1.00 0.81 O
-ATOM 89 CB LYS A 30 29.160 6.155 38.291 1.00 0.81 C
-ATOM 90 CG LYS A 30 29.057 6.482 36.796 1.00 0.81 C
-ATOM 91 CD LYS A 30 30.359 7.073 36.217 1.00 0.81 C
-ATOM 92 CE LYS A 30 30.925 8.342 36.878 1.00 0.81 C
-ATOM 93 NZ LYS A 30 30.007 9.476 36.663 1.00 0.81 N
-ATOM 94 N THR A 31 28.396 5.861 41.216 1.00 0.75 N
-ATOM 95 CA THR A 31 28.607 5.608 42.636 1.00 0.75 C
-ATOM 96 C THR A 31 27.546 4.714 43.236 1.00 0.75 C
-ATOM 97 O THR A 31 27.817 3.747 43.941 1.00 0.75 O
-ATOM 98 CB THR A 31 28.510 6.918 43.422 1.00 0.75 C
-ATOM 99 OG1 THR A 31 29.302 7.947 42.884 1.00 0.75 O
-ATOM 100 CG2 THR A 31 28.917 6.703 44.892 1.00 0.75 C
-ATOM 101 N THR A 32 26.269 4.998 42.918 1.00 0.79 N
-ATOM 102 CA THR A 32 25.098 4.251 43.373 1.00 0.79 C
-ATOM 103 C THR A 32 25.088 2.812 42.910 1.00 0.79 C
-ATOM 104 O THR A 32 24.768 1.898 43.672 1.00 0.79 O
-ATOM 105 CB THR A 32 23.790 4.861 42.888 1.00 0.79 C
-ATOM 106 OG1 THR A 32 23.731 6.239 43.216 1.00 0.79 O
-ATOM 107 CG2 THR A 32 22.575 4.186 43.547 1.00 0.79 C
-ATOM 108 N ILE A 33 25.459 2.564 41.636 1.00 0.82 N
-ATOM 109 CA ILE A 33 25.602 1.225 41.079 1.00 0.82 C
-ATOM 110 C ILE A 33 26.669 0.458 41.821 1.00 0.82 C
-ATOM 111 O ILE A 33 26.449 -0.673 42.264 1.00 0.82 O
-ATOM 112 CB ILE A 33 25.924 1.270 39.582 1.00 0.82 C
-ATOM 113 CG1 ILE A 33 24.680 1.789 38.831 1.00 0.82 C
-ATOM 114 CG2 ILE A 33 26.348 -0.121 39.052 1.00 0.82 C
-ATOM 115 CD1 ILE A 33 24.858 1.994 37.323 1.00 0.82 C
-ATOM 116 N LEU A 34 27.834 1.086 42.059 1.00 0.73 N
-ATOM 117 CA LEU A 34 28.906 0.414 42.750 1.00 0.73 C
-ATOM 118 C LEU A 34 28.664 0.196 44.216 1.00 0.73 C
-ATOM 119 O LEU A 34 29.253 -0.716 44.781 1.00 0.73 O
-ATOM 120 CB LEU A 34 30.273 1.091 42.557 1.00 0.73 C
-ATOM 121 CG LEU A 34 31.156 0.272 41.610 1.00 0.73 C
-ATOM 122 CD1 LEU A 34 30.871 0.646 40.164 1.00 0.73 C
-ATOM 123 CD2 LEU A 34 32.622 0.544 41.893 1.00 0.73 C
-ATOM 124 N TYR A 35 27.780 0.981 44.856 1.00 0.70 N
-ATOM 125 CA TYR A 35 27.314 0.758 46.208 1.00 0.70 C
-ATOM 126 C TYR A 35 26.520 -0.540 46.338 1.00 0.70 C
-ATOM 127 O TYR A 35 26.745 -1.341 47.248 1.00 0.70 O
-ATOM 128 CB TYR A 35 26.440 1.967 46.642 1.00 0.70 C
-ATOM 129 CG TYR A 35 26.019 1.859 48.078 1.00 0.70 C
-ATOM 130 CD1 TYR A 35 26.976 1.956 49.095 1.00 0.70 C
-ATOM 131 CD2 TYR A 35 24.682 1.596 48.417 1.00 0.70 C
-ATOM 132 CE1 TYR A 35 26.604 1.799 50.434 1.00 0.70 C
-ATOM 133 CE2 TYR A 35 24.308 1.444 49.760 1.00 0.70 C
-ATOM 134 CZ TYR A 35 25.273 1.550 50.769 1.00 0.70 C
-ATOM 135 OH TYR A 35 24.927 1.410 52.126 1.00 0.70 O
-ATOM 136 N LYS A 36 25.584 -0.793 45.405 1.00 0.72 N
-ATOM 137 CA LYS A 36 24.812 -2.024 45.357 1.00 0.72 C
-ATOM 138 C LYS A 36 25.590 -3.254 45.017 1.00 0.72 C
-ATOM 139 O LYS A 36 25.384 -4.312 45.614 1.00 0.72 O
-ATOM 140 CB LYS A 36 23.702 -1.949 44.298 1.00 0.72 C
-ATOM 141 CG LYS A 36 22.534 -1.088 44.744 1.00 0.72 C
-ATOM 142 CD LYS A 36 21.739 -1.703 45.902 1.00 0.72 C
-ATOM 143 CE LYS A 36 20.712 -0.697 46.390 1.00 0.72 C
-ATOM 144 NZ LYS A 36 19.900 -1.241 47.491 1.00 0.72 N
-ATOM 145 N LEU A 37 26.502 -3.142 44.046 1.00 0.72 N
-ATOM 146 CA LEU A 37 27.372 -4.228 43.663 1.00 0.72 C
-ATOM 147 C LEU A 37 28.409 -4.516 44.720 1.00 0.72 C
-ATOM 148 O LEU A 37 29.031 -5.578 44.711 1.00 0.72 O
-ATOM 149 CB LEU A 37 28.170 -3.869 42.395 1.00 0.72 C
-ATOM 150 CG LEU A 37 27.333 -3.732 41.118 1.00 0.72 C
-ATOM 151 CD1 LEU A 37 28.243 -3.233 39.985 1.00 0.72 C
-ATOM 152 CD2 LEU A 37 26.641 -5.053 40.745 1.00 0.72 C
-ATOM 153 N LYS A 38 28.646 -3.552 45.633 1.00 0.64 N
-ATOM 154 CA LYS A 38 29.648 -3.663 46.660 1.00 0.64 C
-ATOM 155 C LYS A 38 29.400 -4.761 47.656 1.00 0.64 C
-ATOM 156 O LYS A 38 30.109 -5.770 47.628 1.00 0.64 O
-ATOM 157 CB LYS A 38 29.868 -2.334 47.434 1.00 0.64 C
-ATOM 158 CG LYS A 38 31.292 -2.134 47.963 1.00 0.64 C
-ATOM 159 CD LYS A 38 32.315 -2.053 46.822 1.00 0.64 C
-ATOM 160 CE LYS A 38 33.704 -1.726 47.347 1.00 0.64 C
-ATOM 161 NZ LYS A 38 34.689 -1.914 46.279 1.00 0.64 N
-ATOM 162 N LEU A 39 28.434 -4.572 48.583 1.00 0.56 N
-ATOM 163 CA LEU A 39 28.023 -5.468 49.667 1.00 0.56 C
-ATOM 164 C LEU A 39 29.086 -5.786 50.705 1.00 0.56 C
-ATOM 165 O LEU A 39 28.794 -6.109 51.856 1.00 0.56 O
-ATOM 166 CB LEU A 39 27.499 -6.817 49.135 1.00 0.56 C
-ATOM 167 CG LEU A 39 26.473 -6.714 47.996 1.00 0.56 C
-ATOM 168 CD1 LEU A 39 26.375 -8.069 47.280 1.00 0.56 C
-ATOM 169 CD2 LEU A 39 25.108 -6.196 48.478 1.00 0.56 C
-ATOM 170 N GLY A 40 30.355 -5.698 50.278 1.00 0.51 N
-ATOM 171 CA GLY A 40 31.590 -5.853 50.999 1.00 0.51 C
-ATOM 172 C GLY A 40 31.660 -4.968 52.179 1.00 0.51 C
-ATOM 173 O GLY A 40 31.008 -3.925 52.217 1.00 0.51 O
-ATOM 174 N GLU A 41 32.508 -5.354 53.151 1.00 0.36 N
-ATOM 175 CA GLU A 41 32.816 -4.583 54.336 1.00 0.36 C
-ATOM 176 C GLU A 41 32.930 -3.095 54.031 1.00 0.36 C
-ATOM 177 O GLU A 41 33.706 -2.670 53.163 1.00 0.36 O
-ATOM 178 CB GLU A 41 34.092 -5.147 55.014 1.00 0.36 C
-ATOM 179 CG GLU A 41 34.672 -4.308 56.180 1.00 0.36 C
-ATOM 180 CD GLU A 41 35.987 -4.883 56.709 1.00 0.36 C
-ATOM 181 OE1 GLU A 41 36.890 -5.153 55.876 1.00 0.36 O
-ATOM 182 OE2 GLU A 41 36.095 -5.039 57.953 1.00 0.36 O
-ATOM 183 N ILE A 42 32.084 -2.267 54.678 1.00 0.42 N
-ATOM 184 CA ILE A 42 32.135 -0.820 54.565 1.00 0.42 C
-ATOM 185 C ILE A 42 33.502 -0.356 54.987 1.00 0.42 C
-ATOM 186 O ILE A 42 34.043 -0.858 55.963 1.00 0.42 O
-ATOM 187 CB ILE A 42 31.061 -0.128 55.418 1.00 0.42 C
-ATOM 188 CG1 ILE A 42 29.651 -0.330 54.813 1.00 0.42 C
-ATOM 189 CG2 ILE A 42 31.338 1.376 55.691 1.00 0.42 C
-ATOM 190 CD1 ILE A 42 29.454 0.315 53.435 1.00 0.42 C
-ATOM 191 N VAL A 43 34.101 0.596 54.245 1.00 0.41 N
-ATOM 192 CA VAL A 43 35.415 1.140 54.538 1.00 0.41 C
-ATOM 193 C VAL A 43 35.567 1.565 56.003 1.00 0.41 C
-ATOM 194 O VAL A 43 34.994 2.551 56.461 1.00 0.41 O
-ATOM 195 CB VAL A 43 35.742 2.319 53.619 1.00 0.41 C
-ATOM 196 CG1 VAL A 43 37.110 2.945 53.969 1.00 0.41 C
-ATOM 197 CG2 VAL A 43 35.741 1.861 52.144 1.00 0.41 C
-ATOM 198 N THR A 44 36.360 0.792 56.767 1.00 0.47 N
-ATOM 199 CA THR A 44 36.655 1.009 58.176 1.00 0.47 C
-ATOM 200 C THR A 44 38.088 1.482 58.314 1.00 0.47 C
-ATOM 201 O THR A 44 38.628 1.630 59.410 1.00 0.47 O
-ATOM 202 CB THR A 44 36.473 -0.277 58.980 1.00 0.47 C
-ATOM 203 OG1 THR A 44 37.000 -1.384 58.256 1.00 0.47 O
-ATOM 204 CG2 THR A 44 34.968 -0.508 59.197 1.00 0.47 C
-ATOM 205 N THR A 45 38.725 1.782 57.168 1.00 0.46 N
-ATOM 206 CA THR A 45 40.126 2.163 57.053 1.00 0.46 C
-ATOM 207 C THR A 45 40.209 3.645 56.781 1.00 0.46 C
-ATOM 208 O THR A 45 39.291 4.256 56.242 1.00 0.46 O
-ATOM 209 CB THR A 45 40.878 1.416 55.946 1.00 0.46 C
-ATOM 210 OG1 THR A 45 40.575 0.035 56.026 1.00 0.46 O
-ATOM 211 CG2 THR A 45 42.405 1.488 56.110 1.00 0.46 C
-ATOM 212 N ILE A 46 41.334 4.283 57.151 1.00 0.44 N
-ATOM 213 CA ILE A 46 41.634 5.668 56.818 1.00 0.44 C
-ATOM 214 C ILE A 46 41.711 5.844 55.296 1.00 0.44 C
-ATOM 215 O ILE A 46 42.424 5.068 54.657 1.00 0.44 O
-ATOM 216 CB ILE A 46 42.923 6.114 57.502 1.00 0.44 C
-ATOM 217 CG1 ILE A 46 42.703 6.036 59.033 1.00 0.44 C
-ATOM 218 CG2 ILE A 46 43.332 7.540 57.054 1.00 0.44 C
-ATOM 219 CD1 ILE A 46 43.962 6.293 59.863 1.00 0.44 C
-ATOM 220 N PRO A 47 41.006 6.774 54.652 1.00 0.44 N
-ATOM 221 CA PRO A 47 41.121 7.037 53.222 1.00 0.44 C
-ATOM 222 C PRO A 47 42.515 7.402 52.759 1.00 0.44 C
-ATOM 223 O PRO A 47 43.133 8.300 53.326 1.00 0.44 O
-ATOM 224 CB PRO A 47 40.109 8.163 52.953 1.00 0.44 C
-ATOM 225 CG PRO A 47 39.077 7.972 54.062 1.00 0.44 C
-ATOM 226 CD PRO A 47 39.949 7.582 55.251 1.00 0.44 C
-ATOM 227 N THR A 48 43.024 6.722 51.717 1.00 0.56 N
-ATOM 228 CA THR A 48 44.269 7.068 51.038 1.00 0.56 C
-ATOM 229 C THR A 48 44.191 8.452 50.425 1.00 0.56 C
-ATOM 230 O THR A 48 43.219 8.788 49.756 1.00 0.56 O
-ATOM 231 CB THR A 48 44.591 6.073 49.928 1.00 0.56 C
-ATOM 232 OG1 THR A 48 44.718 4.774 50.486 1.00 0.56 O
-ATOM 233 CG2 THR A 48 45.917 6.360 49.208 1.00 0.56 C
-ATOM 234 N ILE A 49 45.218 9.307 50.627 1.00 0.52 N
-ATOM 235 CA ILE A 49 45.268 10.619 49.991 1.00 0.52 C
-ATOM 236 C ILE A 49 45.368 10.494 48.477 1.00 0.52 C
-ATOM 237 O ILE A 49 46.263 9.847 47.939 1.00 0.52 O
-ATOM 238 CB ILE A 49 46.408 11.496 50.519 1.00 0.52 C
-ATOM 239 CG1 ILE A 49 46.284 11.751 52.045 1.00 0.52 C
-ATOM 240 CG2 ILE A 49 46.527 12.832 49.740 1.00 0.52 C
-ATOM 241 CD1 ILE A 49 45.071 12.593 52.465 1.00 0.52 C
-ATOM 242 N GLY A 50 44.427 11.130 47.755 1.00 0.44 N
-ATOM 243 CA GLY A 50 44.404 11.110 46.310 1.00 0.44 C
-ATOM 244 C GLY A 50 43.003 10.970 45.820 1.00 0.44 C
-ATOM 245 O GLY A 50 42.053 11.441 46.440 1.00 0.44 O
-ATOM 246 N PHE A 51 42.863 10.347 44.644 1.00 0.35 N
-ATOM 247 CA PHE A 51 41.607 10.142 43.958 1.00 0.35 C
-ATOM 248 C PHE A 51 40.751 9.080 44.625 1.00 0.35 C
-ATOM 249 O PHE A 51 41.255 8.109 45.190 1.00 0.35 O
-ATOM 250 CB PHE A 51 41.813 9.737 42.473 1.00 0.35 C
-ATOM 251 CG PHE A 51 42.549 10.810 41.719 1.00 0.35 C
-ATOM 252 CD1 PHE A 51 43.951 10.899 41.765 1.00 0.35 C
-ATOM 253 CD2 PHE A 51 41.841 11.742 40.946 1.00 0.35 C
-ATOM 254 CE1 PHE A 51 44.627 11.911 41.074 1.00 0.35 C
-ATOM 255 CE2 PHE A 51 42.515 12.742 40.235 1.00 0.35 C
-ATOM 256 CZ PHE A 51 43.909 12.830 40.303 1.00 0.35 C
-ATOM 257 N ASN A 52 39.413 9.227 44.550 1.00 0.39 N
-ATOM 258 CA ASN A 52 38.485 8.176 44.932 1.00 0.39 C
-ATOM 259 C ASN A 52 38.640 6.963 44.026 1.00 0.39 C
-ATOM 260 O ASN A 52 38.776 7.092 42.814 1.00 0.39 O
-ATOM 261 CB ASN A 52 37.006 8.640 44.873 1.00 0.39 C
-ATOM 262 CG ASN A 52 36.771 9.778 45.851 1.00 0.39 C
-ATOM 263 OD1 ASN A 52 37.324 9.804 46.955 1.00 0.39 O
-ATOM 264 ND2 ASN A 52 35.909 10.748 45.477 1.00 0.39 N
-ATOM 265 N VAL A 53 38.621 5.747 44.601 1.00 0.53 N
-ATOM 266 CA VAL A 53 38.742 4.536 43.817 1.00 0.53 C
-ATOM 267 C VAL A 53 37.496 3.733 44.045 1.00 0.53 C
-ATOM 268 O VAL A 53 37.250 3.189 45.121 1.00 0.53 O
-ATOM 269 CB VAL A 53 39.958 3.691 44.177 1.00 0.53 C
-ATOM 270 CG1 VAL A 53 40.004 2.414 43.305 1.00 0.53 C
-ATOM 271 CG2 VAL A 53 41.229 4.532 43.952 1.00 0.53 C
-ATOM 272 N GLU A 54 36.674 3.621 42.997 1.00 0.64 N
-ATOM 273 CA GLU A 54 35.471 2.852 43.059 1.00 0.64 C
-ATOM 274 C GLU A 54 35.660 1.714 42.073 1.00 0.64 C
-ATOM 275 O GLU A 54 35.654 1.895 40.856 1.00 0.64 O
-ATOM 276 CB GLU A 54 34.264 3.747 42.730 1.00 0.64 C
-ATOM 277 CG GLU A 54 34.125 5.005 43.616 1.00 0.64 C
-ATOM 278 CD GLU A 54 32.925 5.804 43.122 1.00 0.64 C
-ATOM 279 OE1 GLU A 54 31.886 5.782 43.827 1.00 0.64 O
-ATOM 280 OE2 GLU A 54 33.021 6.409 42.025 1.00 0.64 O
-ATOM 281 N THR A 55 35.869 0.493 42.599 1.00 0.70 N
-ATOM 282 CA THR A 55 36.071 -0.713 41.808 1.00 0.70 C
-ATOM 283 C THR A 55 35.355 -1.867 42.479 1.00 0.70 C
-ATOM 284 O THR A 55 35.066 -1.807 43.672 1.00 0.70 O
-ATOM 285 CB THR A 55 37.550 -1.058 41.586 1.00 0.70 C
-ATOM 286 OG1 THR A 55 37.742 -2.254 40.852 1.00 0.70 O
-ATOM 287 CG2 THR A 55 38.314 -1.238 42.910 1.00 0.70 C
-ATOM 288 N VAL A 56 35.026 -2.936 41.728 1.00 0.71 N
-ATOM 289 CA VAL A 56 34.431 -4.153 42.248 1.00 0.71 C
-ATOM 290 C VAL A 56 34.803 -5.305 41.332 1.00 0.71 C
-ATOM 291 O VAL A 56 35.069 -5.113 40.145 1.00 0.71 O
-ATOM 292 CB VAL A 56 32.908 -4.028 42.429 1.00 0.71 C
-ATOM 293 CG1 VAL A 56 32.210 -3.773 41.075 1.00 0.71 C
-ATOM 294 CG2 VAL A 56 32.277 -5.219 43.191 1.00 0.71 C
-ATOM 295 N GLU A 57 34.839 -6.532 41.888 1.00 0.72 N
-ATOM 296 CA GLU A 57 35.002 -7.762 41.151 1.00 0.72 C
-ATOM 297 C GLU A 57 33.687 -8.511 41.071 1.00 0.72 C
-ATOM 298 O GLU A 57 32.974 -8.685 42.054 1.00 0.72 O
-ATOM 299 CB GLU A 57 36.085 -8.673 41.756 1.00 0.72 C
-ATOM 300 CG GLU A 57 37.480 -8.254 41.247 1.00 0.72 C
-ATOM 301 CD GLU A 57 38.480 -9.396 41.358 1.00 0.72 C
-ATOM 302 OE1 GLU A 57 38.182 -10.473 40.774 1.00 0.72 O
-ATOM 303 OE2 GLU A 57 39.546 -9.192 41.987 1.00 0.72 O
-ATOM 304 N TYR A 58 33.334 -8.959 39.851 1.00 0.73 N
-ATOM 305 CA TYR A 58 32.166 -9.774 39.602 1.00 0.73 C
-ATOM 306 C TYR A 58 32.556 -10.786 38.528 1.00 0.73 C
-ATOM 307 O TYR A 58 32.956 -10.405 37.433 1.00 0.73 O
-ATOM 308 CB TYR A 58 30.988 -8.876 39.126 1.00 0.73 C
-ATOM 309 CG TYR A 58 29.724 -9.637 38.856 1.00 0.73 C
-ATOM 310 CD1 TYR A 58 29.001 -10.189 39.917 1.00 0.73 C
-ATOM 311 CD2 TYR A 58 29.234 -9.785 37.548 1.00 0.73 C
-ATOM 312 CE1 TYR A 58 27.818 -10.898 39.676 1.00 0.73 C
-ATOM 313 CE2 TYR A 58 28.035 -10.474 37.307 1.00 0.73 C
-ATOM 314 CZ TYR A 58 27.333 -11.047 38.372 1.00 0.73 C
-ATOM 315 OH TYR A 58 26.133 -11.767 38.175 1.00 0.73 O
-ATOM 316 N LYS A 59 32.472 -12.106 38.811 1.00 0.71 N
-ATOM 317 CA LYS A 59 32.807 -13.171 37.862 1.00 0.71 C
-ATOM 318 C LYS A 59 34.218 -13.124 37.281 1.00 0.71 C
-ATOM 319 O LYS A 59 34.411 -13.429 36.091 1.00 0.71 O
-ATOM 320 CB LYS A 59 31.743 -13.314 36.740 1.00 0.71 C
-ATOM 321 CG LYS A 59 30.386 -13.767 37.286 1.00 0.71 C
-ATOM 322 CD LYS A 59 29.337 -14.030 36.195 1.00 0.71 C
-ATOM 323 CE LYS A 59 28.028 -14.553 36.804 1.00 0.71 C
-ATOM 324 NZ LYS A 59 27.001 -14.791 35.775 1.00 0.71 N
-ATOM 325 N ASN A 60 35.236 -12.783 38.091 1.00 0.71 N
-ATOM 326 CA ASN A 60 36.640 -12.615 37.720 1.00 0.71 C
-ATOM 327 C ASN A 60 36.911 -11.333 36.915 1.00 0.71 C
-ATOM 328 O ASN A 60 38.011 -11.111 36.396 1.00 0.71 O
-ATOM 329 CB ASN A 60 37.221 -13.834 36.954 1.00 0.71 C
-ATOM 330 CG ASN A 60 36.838 -15.129 37.653 1.00 0.71 C
-ATOM 331 OD1 ASN A 60 37.184 -15.383 38.812 1.00 0.71 O
-ATOM 332 ND2 ASN A 60 36.077 -15.997 36.954 1.00 0.71 N
-ATOM 333 N ILE A 61 35.906 -10.443 36.785 1.00 0.73 N
-ATOM 334 CA ILE A 61 35.999 -9.234 35.991 1.00 0.73 C
-ATOM 335 C ILE A 61 36.035 -8.058 36.939 1.00 0.73 C
-ATOM 336 O ILE A 61 35.247 -7.968 37.875 1.00 0.73 O
-ATOM 337 CB ILE A 61 34.842 -9.066 35.004 1.00 0.73 C
-ATOM 338 CG1 ILE A 61 34.592 -10.316 34.122 1.00 0.73 C
-ATOM 339 CG2 ILE A 61 35.048 -7.806 34.138 1.00 0.73 C
-ATOM 340 CD1 ILE A 61 35.816 -10.817 33.357 1.00 0.73 C
-ATOM 341 N SER A 62 36.985 -7.134 36.699 1.00 0.77 N
-ATOM 342 CA SER A 62 37.221 -5.950 37.502 1.00 0.77 C
-ATOM 343 C SER A 62 36.605 -4.770 36.783 1.00 0.77 C
-ATOM 344 O SER A 62 36.922 -4.514 35.619 1.00 0.77 O
-ATOM 345 CB SER A 62 38.742 -5.691 37.668 1.00 0.77 C
-ATOM 346 OG SER A 62 39.030 -4.543 38.469 1.00 0.77 O
-ATOM 347 N PHE A 63 35.699 -4.048 37.466 1.00 0.71 N
-ATOM 348 CA PHE A 63 34.941 -2.934 36.928 1.00 0.71 C
-ATOM 349 C PHE A 63 35.285 -1.706 37.731 1.00 0.71 C
-ATOM 350 O PHE A 63 35.025 -1.663 38.931 1.00 0.71 O
-ATOM 351 CB PHE A 63 33.404 -3.081 37.089 1.00 0.71 C
-ATOM 352 CG PHE A 63 32.916 -4.350 36.488 1.00 0.71 C
-ATOM 353 CD1 PHE A 63 33.009 -5.564 37.181 1.00 0.71 C
-ATOM 354 CD2 PHE A 63 32.400 -4.345 35.193 1.00 0.71 C
-ATOM 355 CE1 PHE A 63 32.613 -6.754 36.568 1.00 0.71 C
-ATOM 356 CE2 PHE A 63 31.944 -5.527 34.602 1.00 0.71 C
-ATOM 357 CZ PHE A 63 32.040 -6.735 35.294 1.00 0.71 C
-ATOM 358 N THR A 64 35.844 -0.667 37.088 1.00 0.75 N
-ATOM 359 CA THR A 64 36.367 0.505 37.789 1.00 0.75 C
-ATOM 360 C THR A 64 35.761 1.774 37.240 1.00 0.75 C
-ATOM 361 O THR A 64 35.740 2.006 36.033 1.00 0.75 O
-ATOM 362 CB THR A 64 37.883 0.631 37.684 1.00 0.75 C
-ATOM 363 OG1 THR A 64 38.520 -0.436 38.367 1.00 0.75 O
-ATOM 364 CG2 THR A 64 38.432 1.900 38.352 1.00 0.75 C
-ATOM 365 N VAL A 65 35.240 2.651 38.120 1.00 0.73 N
-ATOM 366 CA VAL A 65 34.779 3.987 37.756 1.00 0.73 C
-ATOM 367 C VAL A 65 35.905 4.867 37.258 1.00 0.73 C
-ATOM 368 O VAL A 65 36.958 4.986 37.884 1.00 0.73 O
-ATOM 369 CB VAL A 65 34.049 4.686 38.885 1.00 0.73 C
-ATOM 370 CG1 VAL A 65 33.402 6.011 38.438 1.00 0.73 C
-ATOM 371 CG2 VAL A 65 32.914 3.757 39.326 1.00 0.73 C
-ATOM 372 N TRP A 66 35.710 5.499 36.093 1.00 0.56 N
-ATOM 373 CA TRP A 66 36.688 6.401 35.549 1.00 0.56 C
-ATOM 374 C TRP A 66 36.020 7.735 35.261 1.00 0.56 C
-ATOM 375 O TRP A 66 35.102 7.833 34.443 1.00 0.56 O
-ATOM 376 CB TRP A 66 37.341 5.777 34.285 1.00 0.56 C
-ATOM 377 CG TRP A 66 38.519 6.567 33.743 1.00 0.56 C
-ATOM 378 CD1 TRP A 66 38.512 7.658 32.918 1.00 0.56 C
-ATOM 379 CD2 TRP A 66 39.878 6.392 34.171 1.00 0.56 C
-ATOM 380 NE1 TRP A 66 39.783 8.168 32.795 1.00 0.56 N
-ATOM 381 CE2 TRP A 66 40.635 7.416 33.561 1.00 0.56 C
-ATOM 382 CE3 TRP A 66 40.471 5.483 35.041 1.00 0.56 C
-ATOM 383 CZ2 TRP A 66 41.988 7.539 33.816 1.00 0.56 C
-ATOM 384 CZ3 TRP A 66 41.844 5.609 35.287 1.00 0.56 C
-ATOM 385 CH2 TRP A 66 42.592 6.627 34.685 1.00 0.56 C
-ATOM 386 N ASP A 67 36.473 8.809 35.939 1.00 0.48 N
-ATOM 387 CA ASP A 67 36.093 10.169 35.624 1.00 0.48 C
-ATOM 388 C ASP A 67 36.696 10.612 34.295 1.00 0.48 C
-ATOM 389 O ASP A 67 37.907 10.656 34.106 1.00 0.48 O
-ATOM 390 CB ASP A 67 36.505 11.165 36.739 1.00 0.48 C
-ATOM 391 CG ASP A 67 35.734 10.925 38.028 1.00 0.48 C
-ATOM 392 OD1 ASP A 67 34.664 10.263 37.966 1.00 0.48 O
-ATOM 393 OD2 ASP A 67 36.196 11.451 39.071 1.00 0.48 O
-ATOM 394 N VAL A 68 35.826 10.969 33.327 1.00 0.56 N
-ATOM 395 CA VAL A 68 36.236 11.451 32.019 1.00 0.56 C
-ATOM 396 C VAL A 68 36.278 12.960 31.972 1.00 0.56 C
-ATOM 397 O VAL A 68 36.649 13.565 30.960 1.00 0.56 O
-ATOM 398 CB VAL A 68 35.298 10.978 30.917 1.00 0.56 C
-ATOM 399 CG1 VAL A 68 35.479 9.462 30.726 1.00 0.56 C
-ATOM 400 CG2 VAL A 68 33.834 11.378 31.212 1.00 0.56 C
-ATOM 401 N GLY A 69 35.932 13.607 33.100 1.00 0.41 N
-ATOM 402 CA GLY A 69 36.095 15.034 33.269 1.00 0.41 C
-ATOM 403 C GLY A 69 37.548 15.387 33.418 1.00 0.41 C
-ATOM 404 O GLY A 69 38.417 14.538 33.588 1.00 0.41 O
-ATOM 405 N GLY A 70 37.840 16.693 33.413 1.00 0.47 N
-ATOM 406 CA GLY A 70 39.204 17.167 33.507 1.00 0.47 C
-ATOM 407 C GLY A 70 39.725 17.574 32.160 1.00 0.47 C
-ATOM 408 O GLY A 70 39.492 16.947 31.129 1.00 0.47 O
-ATOM 409 N GLN A 71 40.447 18.698 32.165 1.00 0.53 N
-ATOM 410 CA GLN A 71 41.055 19.361 31.031 1.00 0.53 C
-ATOM 411 C GLN A 71 42.012 18.492 30.217 1.00 0.53 C
-ATOM 412 O GLN A 71 42.742 17.681 30.785 1.00 0.53 O
-ATOM 413 CB GLN A 71 41.866 20.553 31.587 1.00 0.53 C
-ATOM 414 CG GLN A 71 41.026 21.519 32.453 1.00 0.53 C
-ATOM 415 CD GLN A 71 41.909 22.603 33.052 1.00 0.53 C
-ATOM 416 OE1 GLN A 71 42.678 23.262 32.333 1.00 0.53 O
-ATOM 417 NE2 GLN A 71 41.898 22.766 34.389 1.00 0.53 N
-ATOM 418 N ASP A 72 42.111 18.682 28.878 1.00 0.60 N
-ATOM 419 CA ASP A 72 42.828 17.764 27.993 1.00 0.60 C
-ATOM 420 C ASP A 72 44.316 17.564 28.302 1.00 0.60 C
-ATOM 421 O ASP A 72 44.912 16.544 27.959 1.00 0.60 O
-ATOM 422 CB ASP A 72 42.707 18.200 26.514 1.00 0.60 C
-ATOM 423 CG ASP A 72 41.251 18.184 26.070 1.00 0.60 C
-ATOM 424 OD1 ASP A 72 40.666 17.074 26.108 1.00 0.60 O
-ATOM 425 OD2 ASP A 72 40.709 19.258 25.722 1.00 0.60 O
-ATOM 426 N LYS A 73 44.925 18.525 29.027 1.00 0.63 N
-ATOM 427 CA LYS A 73 46.301 18.537 29.501 1.00 0.63 C
-ATOM 428 C LYS A 73 46.713 17.295 30.303 1.00 0.63 C
-ATOM 429 O LYS A 73 47.863 16.855 30.232 1.00 0.63 O
-ATOM 430 CB LYS A 73 46.566 19.767 30.427 1.00 0.63 C
-ATOM 431 CG LYS A 73 46.057 21.137 29.938 1.00 0.63 C
-ATOM 432 CD LYS A 73 46.581 22.330 30.781 1.00 0.63 C
-ATOM 433 CE LYS A 73 46.401 22.252 32.304 1.00 0.63 C
-ATOM 434 NZ LYS A 73 44.986 22.081 32.615 1.00 0.63 N
-ATOM 435 N ILE A 74 45.791 16.711 31.105 1.00 0.62 N
-ATOM 436 CA ILE A 74 46.067 15.561 31.957 1.00 0.62 C
-ATOM 437 C ILE A 74 45.748 14.234 31.284 1.00 0.62 C
-ATOM 438 O ILE A 74 46.157 13.172 31.748 1.00 0.62 O
-ATOM 439 CB ILE A 74 45.282 15.593 33.269 1.00 0.62 C
-ATOM 440 CG1 ILE A 74 43.746 15.618 33.062 1.00 0.62 C
-ATOM 441 CG2 ILE A 74 45.782 16.787 34.111 1.00 0.62 C
-ATOM 442 CD1 ILE A 74 42.957 15.112 34.274 1.00 0.62 C
-ATOM 443 N ARG A 75 45.059 14.251 30.125 1.00 0.55 N
-ATOM 444 CA ARG A 75 44.704 13.042 29.395 1.00 0.55 C
-ATOM 445 C ARG A 75 45.859 12.119 28.983 1.00 0.55 C
-ATOM 446 O ARG A 75 45.637 10.902 28.945 1.00 0.55 O
-ATOM 447 CB ARG A 75 43.876 13.336 28.130 1.00 0.55 C
-ATOM 448 CG ARG A 75 42.444 13.818 28.399 1.00 0.55 C
-ATOM 449 CD ARG A 75 41.639 13.841 27.097 1.00 0.55 C
-ATOM 450 NE ARG A 75 40.191 13.729 27.466 1.00 0.55 N
-ATOM 451 CZ ARG A 75 39.381 12.700 27.164 1.00 0.55 C
-ATOM 452 NH1 ARG A 75 39.796 11.651 26.457 1.00 0.55 N
-ATOM 453 NH2 ARG A 75 38.122 12.731 27.602 1.00 0.55 N
-ATOM 454 N PRO A 76 47.089 12.536 28.676 1.00 0.64 N
-ATOM 455 CA PRO A 76 48.215 11.628 28.486 1.00 0.64 C
-ATOM 456 C PRO A 76 48.528 10.705 29.659 1.00 0.64 C
-ATOM 457 O PRO A 76 49.199 9.688 29.441 1.00 0.64 O
-ATOM 458 CB PRO A 76 49.394 12.568 28.202 1.00 0.64 C
-ATOM 459 CG PRO A 76 48.753 13.792 27.551 1.00 0.64 C
-ATOM 460 CD PRO A 76 47.461 13.916 28.342 1.00 0.64 C
-ATOM 461 N LEU A 77 48.103 11.030 30.893 1.00 0.61 N
-ATOM 462 CA LEU A 77 48.260 10.209 32.081 1.00 0.61 C
-ATOM 463 C LEU A 77 47.235 9.075 32.131 1.00 0.61 C
-ATOM 464 O LEU A 77 47.394 8.095 32.857 1.00 0.61 O
-ATOM 465 CB LEU A 77 48.182 11.092 33.356 1.00 0.61 C
-ATOM 466 CG LEU A 77 49.201 12.257 33.402 1.00 0.61 C
-ATOM 467 CD1 LEU A 77 48.996 13.101 34.672 1.00 0.61 C
-ATOM 468 CD2 LEU A 77 50.658 11.771 33.316 1.00 0.61 C
-ATOM 469 N TRP A 78 46.168 9.139 31.306 1.00 0.55 N
-ATOM 470 CA TRP A 78 45.141 8.113 31.234 1.00 0.55 C
-ATOM 471 C TRP A 78 45.602 6.887 30.471 1.00 0.55 C
-ATOM 472 O TRP A 78 45.095 5.784 30.670 1.00 0.55 O
-ATOM 473 CB TRP A 78 43.866 8.669 30.562 1.00 0.55 C
-ATOM 474 CG TRP A 78 43.216 9.839 31.285 1.00 0.55 C
-ATOM 475 CD1 TRP A 78 43.598 10.523 32.411 1.00 0.55 C
-ATOM 476 CD2 TRP A 78 41.946 10.378 30.903 1.00 0.55 C
-ATOM 477 NE1 TRP A 78 42.651 11.457 32.745 1.00 0.55 N
-ATOM 478 CE2 TRP A 78 41.631 11.388 31.838 1.00 0.55 C
-ATOM 479 CE3 TRP A 78 41.077 10.052 29.872 1.00 0.55 C
-ATOM 480 CZ2 TRP A 78 40.453 12.101 31.740 1.00 0.55 C
-ATOM 481 CZ3 TRP A 78 39.872 10.755 29.794 1.00 0.55 C
-ATOM 482 CH2 TRP A 78 39.588 11.795 30.686 1.00 0.55 C
-ATOM 483 N ARG A 79 46.648 7.041 29.631 1.00 0.57 N
-ATOM 484 CA ARG A 79 47.142 6.025 28.716 1.00 0.57 C
-ATOM 485 C ARG A 79 47.480 4.687 29.360 1.00 0.57 C
-ATOM 486 O ARG A 79 47.109 3.645 28.831 1.00 0.57 O
-ATOM 487 CB ARG A 79 48.407 6.523 27.974 1.00 0.57 C
-ATOM 488 CG ARG A 79 48.126 7.595 26.901 1.00 0.57 C
-ATOM 489 CD ARG A 79 49.371 8.042 26.124 1.00 0.57 C
-ATOM 490 NE ARG A 79 50.253 8.765 27.097 1.00 0.57 N
-ATOM 491 CZ ARG A 79 51.438 9.309 26.798 1.00 0.57 C
-ATOM 492 NH1 ARG A 79 51.931 9.228 25.567 1.00 0.57 N
-ATOM 493 NH2 ARG A 79 52.132 9.948 27.737 1.00 0.57 N
-ATOM 494 N HIS A 80 48.139 4.687 30.540 1.00 0.60 N
-ATOM 495 CA HIS A 80 48.468 3.490 31.309 1.00 0.60 C
-ATOM 496 C HIS A 80 47.230 2.694 31.703 1.00 0.60 C
-ATOM 497 O HIS A 80 47.186 1.466 31.632 1.00 0.60 O
-ATOM 498 CB HIS A 80 49.240 3.874 32.604 1.00 0.60 C
-ATOM 499 CG HIS A 80 49.449 2.730 33.541 1.00 0.60 C
-ATOM 500 ND1 HIS A 80 50.417 1.801 33.258 1.00 0.60 N
-ATOM 501 CD2 HIS A 80 48.686 2.320 34.590 1.00 0.60 C
-ATOM 502 CE1 HIS A 80 50.231 0.832 34.132 1.00 0.60 C
-ATOM 503 NE2 HIS A 80 49.197 1.101 34.961 1.00 0.60 N
-ATOM 504 N TYR A 81 46.155 3.381 32.118 1.00 0.60 N
-ATOM 505 CA TYR A 81 44.979 2.728 32.649 1.00 0.60 C
-ATOM 506 C TYR A 81 44.029 2.300 31.563 1.00 0.60 C
-ATOM 507 O TYR A 81 43.124 1.507 31.808 1.00 0.60 O
-ATOM 508 CB TYR A 81 44.197 3.664 33.589 1.00 0.60 C
-ATOM 509 CG TYR A 81 45.058 4.005 34.761 1.00 0.60 C
-ATOM 510 CD1 TYR A 81 45.862 5.153 34.753 1.00 0.60 C
-ATOM 511 CD2 TYR A 81 45.102 3.144 35.865 1.00 0.60 C
-ATOM 512 CE1 TYR A 81 46.702 5.434 35.836 1.00 0.60 C
-ATOM 513 CE2 TYR A 81 45.939 3.426 36.953 1.00 0.60 C
-ATOM 514 CZ TYR A 81 46.742 4.573 36.934 1.00 0.60 C
-ATOM 515 OH TYR A 81 47.607 4.869 38.003 1.00 0.60 O
-ATOM 516 N PHE A 82 44.211 2.816 30.332 1.00 0.70 N
-ATOM 517 CA PHE A 82 43.356 2.443 29.229 1.00 0.70 C
-ATOM 518 C PHE A 82 43.844 1.167 28.585 1.00 0.70 C
-ATOM 519 O PHE A 82 43.035 0.450 27.998 1.00 0.70 O
-ATOM 520 CB PHE A 82 43.164 3.599 28.205 1.00 0.70 C
-ATOM 521 CG PHE A 82 42.185 4.661 28.687 1.00 0.70 C
-ATOM 522 CD1 PHE A 82 41.677 5.584 27.754 1.00 0.70 C
-ATOM 523 CD2 PHE A 82 41.716 4.756 30.015 1.00 0.70 C
-ATOM 524 CE1 PHE A 82 40.737 6.553 28.129 1.00 0.70 C
-ATOM 525 CE2 PHE A 82 40.784 5.725 30.393 1.00 0.70 C
-ATOM 526 CZ PHE A 82 40.288 6.622 29.450 1.00 0.70 C
-ATOM 527 N GLN A 83 45.144 0.816 28.743 1.00 0.69 N
-ATOM 528 CA GLN A 83 45.715 -0.440 28.290 1.00 0.69 C
-ATOM 529 C GLN A 83 45.024 -1.641 28.889 1.00 0.69 C
-ATOM 530 O GLN A 83 44.705 -1.655 30.088 1.00 0.69 O
-ATOM 531 CB GLN A 83 47.199 -0.630 28.685 1.00 0.69 C
-ATOM 532 CG GLN A 83 48.170 0.492 28.284 1.00 0.69 C
-ATOM 533 CD GLN A 83 49.539 0.167 28.874 1.00 0.69 C
-ATOM 534 OE1 GLN A 83 49.676 -0.151 30.062 1.00 0.69 O
-ATOM 535 NE2 GLN A 83 50.605 0.206 28.053 1.00 0.69 N
-ATOM 536 N ASN A 84 44.821 -2.703 28.083 1.00 0.73 N
-ATOM 537 CA ASN A 84 44.238 -3.946 28.554 1.00 0.73 C
-ATOM 538 C ASN A 84 42.778 -3.751 28.999 1.00 0.73 C
-ATOM 539 O ASN A 84 42.343 -4.284 30.025 1.00 0.73 O
-ATOM 540 CB ASN A 84 45.151 -4.554 29.663 1.00 0.73 C
-ATOM 541 CG ASN A 84 44.773 -5.966 30.060 1.00 0.73 C
-ATOM 542 OD1 ASN A 84 44.827 -6.928 29.287 1.00 0.73 O
-ATOM 543 ND2 ASN A 84 44.386 -6.142 31.341 1.00 0.73 N
-ATOM 544 N THR A 85 41.984 -2.981 28.220 1.00 0.79 N
-ATOM 545 CA THR A 85 40.592 -2.693 28.553 1.00 0.79 C
-ATOM 546 C THR A 85 39.697 -3.354 27.552 1.00 0.79 C
-ATOM 547 O THR A 85 39.639 -3.017 26.375 1.00 0.79 O
-ATOM 548 CB THR A 85 40.229 -1.219 28.584 1.00 0.79 C
-ATOM 549 OG1 THR A 85 40.894 -0.564 29.643 1.00 0.79 O
-ATOM 550 CG2 THR A 85 38.733 -0.988 28.882 1.00 0.79 C
-ATOM 551 N GLN A 86 38.930 -4.341 28.033 1.00 0.78 N
-ATOM 552 CA GLN A 86 38.179 -5.219 27.162 1.00 0.78 C
-ATOM 553 C GLN A 86 36.745 -4.781 27.027 1.00 0.78 C
-ATOM 554 O GLN A 86 36.005 -5.229 26.148 1.00 0.78 O
-ATOM 555 CB GLN A 86 38.156 -6.637 27.760 1.00 0.78 C
-ATOM 556 CG GLN A 86 39.483 -7.413 27.594 1.00 0.78 C
-ATOM 557 CD GLN A 86 40.702 -6.846 28.315 1.00 0.78 C
-ATOM 558 OE1 GLN A 86 41.668 -6.384 27.708 1.00 0.78 O
-ATOM 559 NE2 GLN A 86 40.683 -6.923 29.660 1.00 0.78 N
-ATOM 560 N GLY A 87 36.299 -3.860 27.882 1.00 0.84 N
-ATOM 561 CA GLY A 87 34.952 -3.382 27.777 1.00 0.84 C
-ATOM 562 C GLY A 87 34.779 -2.090 28.476 1.00 0.84 C
-ATOM 563 O GLY A 87 35.572 -1.675 29.319 1.00 0.84 O
-ATOM 564 N LEU A 88 33.688 -1.427 28.108 1.00 0.86 N
-ATOM 565 CA LEU A 88 33.308 -0.145 28.620 1.00 0.86 C
-ATOM 566 C LEU A 88 31.863 -0.264 29.066 1.00 0.86 C
-ATOM 567 O LEU A 88 31.016 -0.813 28.368 1.00 0.86 O
-ATOM 568 CB LEU A 88 33.470 0.925 27.513 1.00 0.86 C
-ATOM 569 CG LEU A 88 33.060 2.360 27.900 1.00 0.86 C
-ATOM 570 CD1 LEU A 88 34.078 3.009 28.852 1.00 0.86 C
-ATOM 571 CD2 LEU A 88 32.856 3.216 26.639 1.00 0.86 C
-ATOM 572 N ILE A 89 31.560 0.250 30.272 1.00 0.88 N
-ATOM 573 CA ILE A 89 30.205 0.411 30.757 1.00 0.88 C
-ATOM 574 C ILE A 89 29.910 1.895 30.729 1.00 0.88 C
-ATOM 575 O ILE A 89 30.588 2.709 31.350 1.00 0.88 O
-ATOM 576 CB ILE A 89 29.974 -0.164 32.151 1.00 0.88 C
-ATOM 577 CG1 ILE A 89 30.342 -1.663 32.144 1.00 0.88 C
-ATOM 578 CG2 ILE A 89 28.504 0.051 32.590 1.00 0.88 C
-ATOM 579 CD1 ILE A 89 30.153 -2.355 33.495 1.00 0.88 C
-ATOM 580 N PHE A 90 28.880 2.288 29.964 1.00 0.89 N
-ATOM 581 CA PHE A 90 28.454 3.663 29.878 1.00 0.89 C
-ATOM 582 C PHE A 90 27.162 3.804 30.661 1.00 0.89 C
-ATOM 583 O PHE A 90 26.147 3.177 30.361 1.00 0.89 O
-ATOM 584 CB PHE A 90 28.285 4.112 28.407 1.00 0.89 C
-ATOM 585 CG PHE A 90 28.120 5.607 28.326 1.00 0.89 C
-ATOM 586 CD1 PHE A 90 29.259 6.421 28.280 1.00 0.89 C
-ATOM 587 CD2 PHE A 90 26.855 6.214 28.325 1.00 0.89 C
-ATOM 588 CE1 PHE A 90 29.150 7.815 28.335 1.00 0.89 C
-ATOM 589 CE2 PHE A 90 26.740 7.609 28.313 1.00 0.89 C
-ATOM 590 CZ PHE A 90 27.887 8.408 28.357 1.00 0.89 C
-ATOM 591 N VAL A 91 27.187 4.638 31.713 1.00 0.91 N
-ATOM 592 CA VAL A 91 26.033 4.904 32.547 1.00 0.91 C
-ATOM 593 C VAL A 91 25.459 6.253 32.166 1.00 0.91 C
-ATOM 594 O VAL A 91 26.150 7.270 32.149 1.00 0.91 O
-ATOM 595 CB VAL A 91 26.378 4.902 34.032 1.00 0.91 C
-ATOM 596 CG1 VAL A 91 25.098 5.043 34.881 1.00 0.91 C
-ATOM 597 CG2 VAL A 91 27.071 3.573 34.375 1.00 0.91 C
-ATOM 598 N VAL A 92 24.153 6.287 31.853 1.00 0.91 N
-ATOM 599 CA VAL A 92 23.446 7.498 31.506 1.00 0.91 C
-ATOM 600 C VAL A 92 22.231 7.614 32.399 1.00 0.91 C
-ATOM 601 O VAL A 92 21.573 6.625 32.728 1.00 0.91 O
-ATOM 602 CB VAL A 92 23.121 7.556 30.010 1.00 0.91 C
-ATOM 603 CG1 VAL A 92 22.286 6.348 29.530 1.00 0.91 C
-ATOM 604 CG2 VAL A 92 22.487 8.905 29.612 1.00 0.91 C
-ATOM 605 N ASP A 93 21.938 8.840 32.867 1.00 0.90 N
-ATOM 606 CA ASP A 93 20.676 9.192 33.450 1.00 0.90 C
-ATOM 607 C ASP A 93 19.622 9.243 32.350 1.00 0.90 C
-ATOM 608 O ASP A 93 19.676 10.072 31.439 1.00 0.90 O
-ATOM 609 CB ASP A 93 20.864 10.547 34.169 1.00 0.90 C
-ATOM 610 CG ASP A 93 19.624 11.006 34.944 1.00 0.90 C
-ATOM 611 OD1 ASP A 93 19.887 11.688 35.984 1.00 0.90 O
-ATOM 612 OD2 ASP A 93 18.480 10.627 34.587 1.00 0.90 O
-ATOM 613 N SER A 94 18.634 8.339 32.390 1.00 0.89 N
-ATOM 614 CA SER A 94 17.570 8.309 31.410 1.00 0.89 C
-ATOM 615 C SER A 94 16.507 9.350 31.628 1.00 0.89 C
-ATOM 616 O SER A 94 15.637 9.548 30.784 1.00 0.89 O
-ATOM 617 CB SER A 94 16.886 6.943 31.384 1.00 0.89 C
-ATOM 618 OG SER A 94 17.831 5.982 30.910 1.00 0.89 O
-ATOM 619 N ASN A 95 16.521 10.055 32.769 1.00 0.85 N
-ATOM 620 CA ASN A 95 15.584 11.113 33.029 1.00 0.85 C
-ATOM 621 C ASN A 95 16.156 12.465 32.594 1.00 0.85 C
-ATOM 622 O ASN A 95 15.376 13.381 32.334 1.00 0.85 O
-ATOM 623 CB ASN A 95 15.209 11.059 34.537 1.00 0.85 C
-ATOM 624 CG ASN A 95 14.015 11.923 34.909 1.00 0.85 C
-ATOM 625 OD1 ASN A 95 13.987 12.625 35.927 1.00 0.85 O
-ATOM 626 ND2 ASN A 95 12.950 11.890 34.086 1.00 0.85 N
-ATOM 627 N ASP A 96 17.496 12.591 32.410 1.00 0.87 N
-ATOM 628 CA ASP A 96 18.165 13.825 32.026 1.00 0.87 C
-ATOM 629 C ASP A 96 18.083 13.976 30.500 1.00 0.87 C
-ATOM 630 O ASP A 96 18.944 13.539 29.726 1.00 0.87 O
-ATOM 631 CB ASP A 96 19.624 13.841 32.606 1.00 0.87 C
-ATOM 632 CG ASP A 96 20.308 15.205 32.595 1.00 0.87 C
-ATOM 633 OD1 ASP A 96 19.946 16.016 31.708 1.00 0.87 O
-ATOM 634 OD2 ASP A 96 21.271 15.422 33.394 1.00 0.87 O
-ATOM 635 N ARG A 97 16.976 14.565 30.005 1.00 0.80 N
-ATOM 636 CA ARG A 97 16.745 14.826 28.597 1.00 0.80 C
-ATOM 637 C ARG A 97 17.646 15.916 28.056 1.00 0.80 C
-ATOM 638 O ARG A 97 18.087 15.862 26.908 1.00 0.80 O
-ATOM 639 CB ARG A 97 15.263 15.183 28.333 1.00 0.80 C
-ATOM 640 CG ARG A 97 14.316 13.985 28.548 1.00 0.80 C
-ATOM 641 CD ARG A 97 12.847 14.386 28.694 1.00 0.80 C
-ATOM 642 NE ARG A 97 12.026 13.128 28.865 1.00 0.80 N
-ATOM 643 CZ ARG A 97 11.645 12.285 27.891 1.00 0.80 C
-ATOM 644 NH1 ARG A 97 11.989 12.459 26.619 1.00 0.80 N
-ATOM 645 NH2 ARG A 97 10.963 11.187 28.212 1.00 0.80 N
-ATOM 646 N GLU A 98 17.927 16.933 28.883 1.00 0.84 N
-ATOM 647 CA GLU A 98 18.702 18.107 28.561 1.00 0.84 C
-ATOM 648 C GLU A 98 20.164 17.751 28.294 1.00 0.84 C
-ATOM 649 O GLU A 98 20.785 18.244 27.347 1.00 0.84 O
-ATOM 650 CB GLU A 98 18.559 19.171 29.688 1.00 0.84 C
-ATOM 651 CG GLU A 98 17.101 19.632 30.018 1.00 0.84 C
-ATOM 652 CD GLU A 98 16.184 18.545 30.588 1.00 0.84 C
-ATOM 653 OE1 GLU A 98 16.586 17.876 31.568 1.00 0.84 O
-ATOM 654 OE2 GLU A 98 15.089 18.336 30.003 1.00 0.84 O
-ATOM 655 N ARG A 99 20.743 16.830 29.095 1.00 0.82 N
-ATOM 656 CA ARG A 99 22.121 16.398 28.962 1.00 0.82 C
-ATOM 657 C ARG A 99 22.321 15.094 28.194 1.00 0.82 C
-ATOM 658 O ARG A 99 23.437 14.582 28.093 1.00 0.82 O
-ATOM 659 CB ARG A 99 22.784 16.273 30.342 1.00 0.82 C
-ATOM 660 CG ARG A 99 22.655 17.579 31.150 1.00 0.82 C
-ATOM 661 CD ARG A 99 23.877 17.883 31.994 1.00 0.82 C
-ATOM 662 NE ARG A 99 23.952 16.824 33.041 1.00 0.82 N
-ATOM 663 CZ ARG A 99 25.040 16.682 33.806 1.00 0.82 C
-ATOM 664 NH1 ARG A 99 26.121 17.430 33.597 1.00 0.82 N
-ATOM 665 NH2 ARG A 99 25.054 15.766 34.769 1.00 0.82 N
-ATOM 666 N VAL A 100 21.273 14.522 27.560 1.00 0.89 N
-ATOM 667 CA VAL A 100 21.407 13.289 26.779 1.00 0.89 C
-ATOM 668 C VAL A 100 22.384 13.387 25.611 1.00 0.89 C
-ATOM 669 O VAL A 100 23.163 12.471 25.331 1.00 0.89 O
-ATOM 670 CB VAL A 100 20.062 12.738 26.303 1.00 0.89 C
-ATOM 671 CG1 VAL A 100 19.457 13.512 25.109 1.00 0.89 C
-ATOM 672 CG2 VAL A 100 20.205 11.232 25.992 1.00 0.89 C
-ATOM 673 N ASN A 101 22.395 14.539 24.907 1.00 0.89 N
-ATOM 674 CA ASN A 101 23.306 14.816 23.812 1.00 0.89 C
-ATOM 675 C ASN A 101 24.748 14.895 24.313 1.00 0.89 C
-ATOM 676 O ASN A 101 25.644 14.329 23.686 1.00 0.89 O
-ATOM 677 CB ASN A 101 22.854 16.077 23.020 1.00 0.89 C
-ATOM 678 CG ASN A 101 23.746 16.296 21.799 1.00 0.89 C
-ATOM 679 OD1 ASN A 101 23.808 15.480 20.865 1.00 0.89 O
-ATOM 680 ND2 ASN A 101 24.516 17.404 21.817 1.00 0.89 N
-ATOM 681 N GLU A 102 24.984 15.533 25.480 1.00 0.84 N
-ATOM 682 CA GLU A 102 26.284 15.636 26.137 1.00 0.84 C
-ATOM 683 C GLU A 102 26.828 14.245 26.465 1.00 0.84 C
-ATOM 684 O GLU A 102 27.983 13.907 26.203 1.00 0.84 O
-ATOM 685 CB GLU A 102 26.146 16.470 27.443 1.00 0.84 C
-ATOM 686 CG GLU A 102 27.482 16.876 28.120 1.00 0.84 C
-ATOM 687 CD GLU A 102 27.261 17.460 29.520 1.00 0.84 C
-ATOM 688 OE1 GLU A 102 26.290 18.242 29.694 1.00 0.84 O
-ATOM 689 OE2 GLU A 102 28.025 17.117 30.460 1.00 0.84 O
-ATOM 690 N ALA A 103 25.944 13.355 26.972 1.00 0.90 N
-ATOM 691 CA ALA A 103 26.240 11.961 27.241 1.00 0.90 C
-ATOM 692 C ALA A 103 26.646 11.170 26.003 1.00 0.90 C
-ATOM 693 O ALA A 103 27.580 10.366 26.031 1.00 0.90 O
-ATOM 694 CB ALA A 103 25.023 11.271 27.894 1.00 0.90 C
-ATOM 695 N ARG A 104 25.974 11.403 24.860 1.00 0.82 N
-ATOM 696 CA ARG A 104 26.370 10.831 23.587 1.00 0.82 C
-ATOM 697 C ARG A 104 27.777 11.247 23.171 1.00 0.82 C
-ATOM 698 O ARG A 104 28.574 10.404 22.757 1.00 0.82 O
-ATOM 699 CB ARG A 104 25.371 11.202 22.457 1.00 0.82 C
-ATOM 700 CG ARG A 104 25.696 10.513 21.114 1.00 0.82 C
-ATOM 701 CD ARG A 104 24.859 10.950 19.897 1.00 0.82 C
-ATOM 702 NE ARG A 104 24.977 12.437 19.677 1.00 0.82 N
-ATOM 703 CZ ARG A 104 26.069 13.128 19.306 1.00 0.82 C
-ATOM 704 NH1 ARG A 104 27.241 12.543 19.097 1.00 0.82 N
-ATOM 705 NH2 ARG A 104 25.992 14.454 19.229 1.00 0.82 N
-ATOM 706 N GLU A 105 28.150 12.536 23.297 1.00 0.85 N
-ATOM 707 CA GLU A 105 29.486 13.017 22.976 1.00 0.85 C
-ATOM 708 C GLU A 105 30.588 12.364 23.795 1.00 0.85 C
-ATOM 709 O GLU A 105 31.603 11.925 23.247 1.00 0.85 O
-ATOM 710 CB GLU A 105 29.570 14.550 23.119 1.00 0.85 C
-ATOM 711 CG GLU A 105 28.577 15.271 22.181 1.00 0.85 C
-ATOM 712 CD GLU A 105 28.795 16.778 22.114 1.00 0.85 C
-ATOM 713 OE1 GLU A 105 28.698 17.450 23.168 1.00 0.85 O
-ATOM 714 OE2 GLU A 105 28.990 17.258 20.968 1.00 0.85 O
-ATOM 715 N GLU A 106 30.381 12.213 25.115 1.00 0.82 N
-ATOM 716 CA GLU A 106 31.298 11.515 26.000 1.00 0.82 C
-ATOM 717 C GLU A 106 31.488 10.052 25.667 1.00 0.82 C
-ATOM 718 O GLU A 106 32.609 9.538 25.637 1.00 0.82 O
-ATOM 719 CB GLU A 106 30.813 11.612 27.456 1.00 0.82 C
-ATOM 720 CG GLU A 106 30.911 13.045 28.016 1.00 0.82 C
-ATOM 721 CD GLU A 106 32.326 13.434 28.453 1.00 0.82 C
-ATOM 722 OE1 GLU A 106 33.301 13.216 27.684 1.00 0.82 O
-ATOM 723 OE2 GLU A 106 32.440 13.926 29.606 1.00 0.82 O
-ATOM 724 N LEU A 107 30.387 9.337 25.356 1.00 0.88 N
-ATOM 725 CA LEU A 107 30.455 7.966 24.887 1.00 0.88 C
-ATOM 726 C LEU A 107 31.249 7.838 23.598 1.00 0.88 C
-ATOM 727 O LEU A 107 32.165 7.022 23.502 1.00 0.88 O
-ATOM 728 CB LEU A 107 29.031 7.410 24.640 1.00 0.88 C
-ATOM 729 CG LEU A 107 28.976 5.980 24.056 1.00 0.88 C
-ATOM 730 CD1 LEU A 107 29.519 4.938 25.042 1.00 0.88 C
-ATOM 731 CD2 LEU A 107 27.549 5.628 23.608 1.00 0.88 C
-ATOM 732 N MET A 108 30.963 8.688 22.591 1.00 0.86 N
-ATOM 733 CA MET A 108 31.664 8.688 21.319 1.00 0.86 C
-ATOM 734 C MET A 108 33.139 9.025 21.452 1.00 0.86 C
-ATOM 735 O MET A 108 33.974 8.447 20.756 1.00 0.86 O
-ATOM 736 CB MET A 108 30.985 9.612 20.274 1.00 0.86 C
-ATOM 737 CG MET A 108 29.554 9.187 19.866 1.00 0.86 C
-ATOM 738 SD MET A 108 29.314 7.423 19.493 1.00 0.86 S
-ATOM 739 CE MET A 108 30.108 7.457 17.865 1.00 0.86 C
-ATOM 740 N ARG A 109 33.509 9.947 22.363 1.00 0.74 N
-ATOM 741 CA ARG A 109 34.895 10.230 22.680 1.00 0.74 C
-ATOM 742 C ARG A 109 35.621 9.051 23.303 1.00 0.74 C
-ATOM 743 O ARG A 109 36.748 8.744 22.918 1.00 0.74 O
-ATOM 744 CB ARG A 109 35.034 11.471 23.591 1.00 0.74 C
-ATOM 745 CG ARG A 109 36.485 11.989 23.671 1.00 0.74 C
-ATOM 746 CD ARG A 109 36.595 13.318 24.418 1.00 0.74 C
-ATOM 747 NE ARG A 109 37.996 13.823 24.224 1.00 0.74 N
-ATOM 748 CZ ARG A 109 38.462 14.954 24.763 1.00 0.74 C
-ATOM 749 NH1 ARG A 109 37.746 15.704 25.595 1.00 0.74 N
-ATOM 750 NH2 ARG A 109 39.698 15.362 24.510 1.00 0.74 N
-ATOM 751 N MET A 110 34.989 8.341 24.257 1.00 0.77 N
-ATOM 752 CA MET A 110 35.537 7.123 24.825 1.00 0.77 C
-ATOM 753 C MET A 110 35.676 6.014 23.796 1.00 0.77 C
-ATOM 754 O MET A 110 36.730 5.390 23.679 1.00 0.77 O
-ATOM 755 CB MET A 110 34.685 6.649 26.033 1.00 0.77 C
-ATOM 756 CG MET A 110 34.919 7.493 27.304 1.00 0.77 C
-ATOM 757 SD MET A 110 36.629 7.463 27.944 1.00 0.77 S
-ATOM 758 CE MET A 110 36.691 5.717 28.437 1.00 0.77 C
-ATOM 759 N LEU A 111 34.663 5.757 22.957 1.00 0.81 N
-ATOM 760 CA LEU A 111 34.738 4.700 21.960 1.00 0.81 C
-ATOM 761 C LEU A 111 35.750 4.940 20.848 1.00 0.81 C
-ATOM 762 O LEU A 111 36.199 3.987 20.204 1.00 0.81 O
-ATOM 763 CB LEU A 111 33.377 4.491 21.270 1.00 0.81 C
-ATOM 764 CG LEU A 111 32.239 4.013 22.188 1.00 0.81 C
-ATOM 765 CD1 LEU A 111 30.930 4.002 21.385 1.00 0.81 C
-ATOM 766 CD2 LEU A 111 32.509 2.651 22.851 1.00 0.81 C
-ATOM 767 N ALA A 112 36.107 6.217 20.609 1.00 0.81 N
-ATOM 768 CA ALA A 112 37.114 6.653 19.672 1.00 0.81 C
-ATOM 769 C ALA A 112 38.537 6.496 20.189 1.00 0.81 C
-ATOM 770 O ALA A 112 39.482 6.566 19.402 1.00 0.81 O
-ATOM 771 CB ALA A 112 36.906 8.144 19.337 1.00 0.81 C
-ATOM 772 N GLU A 113 38.746 6.267 21.508 1.00 0.75 N
-ATOM 773 CA GLU A 113 40.046 5.928 22.063 1.00 0.75 C
-ATOM 774 C GLU A 113 40.568 4.657 21.392 1.00 0.75 C
-ATOM 775 O GLU A 113 39.896 3.622 21.399 1.00 0.75 O
-ATOM 776 CB GLU A 113 39.975 5.725 23.607 1.00 0.75 C
-ATOM 777 CG GLU A 113 39.616 6.998 24.437 1.00 0.75 C
-ATOM 778 CD GLU A 113 40.751 7.998 24.684 1.00 0.75 C
-ATOM 779 OE1 GLU A 113 40.433 9.121 25.182 1.00 0.75 O
-ATOM 780 OE2 GLU A 113 41.931 7.652 24.433 1.00 0.75 O
-ATOM 781 N ASP A 114 41.785 4.709 20.800 1.00 0.76 N
-ATOM 782 CA ASP A 114 42.417 3.646 20.022 1.00 0.76 C
-ATOM 783 C ASP A 114 42.455 2.352 20.822 1.00 0.76 C
-ATOM 784 O ASP A 114 42.064 1.273 20.370 1.00 0.76 O
-ATOM 785 CB ASP A 114 43.837 4.136 19.607 1.00 0.76 C
-ATOM 786 CG ASP A 114 44.404 3.357 18.425 1.00 0.76 C
-ATOM 787 OD1 ASP A 114 44.427 2.102 18.475 1.00 0.76 O
-ATOM 788 OD2 ASP A 114 44.811 4.025 17.442 1.00 0.76 O
-ATOM 789 N GLU A 115 42.770 2.482 22.111 1.00 0.73 N
-ATOM 790 CA GLU A 115 42.886 1.404 23.055 1.00 0.73 C
-ATOM 791 C GLU A 115 41.558 0.685 23.363 1.00 0.73 C
-ATOM 792 O GLU A 115 41.526 -0.458 23.811 1.00 0.73 O
-ATOM 793 CB GLU A 115 43.509 2.015 24.318 1.00 0.73 C
-ATOM 794 CG GLU A 115 44.202 0.984 25.229 1.00 0.73 C
-ATOM 795 CD GLU A 115 45.456 0.310 24.676 1.00 0.73 C
-ATOM 796 OE1 GLU A 115 46.424 1.041 24.346 1.00 0.73 O
-ATOM 797 OE2 GLU A 115 45.487 -0.951 24.687 1.00 0.73 O
-ATOM 798 N LEU A 116 40.396 1.325 23.079 1.00 0.78 N
-ATOM 799 CA LEU A 116 39.078 0.751 23.293 1.00 0.78 C
-ATOM 800 C LEU A 116 38.425 0.350 21.987 1.00 0.78 C
-ATOM 801 O LEU A 116 37.217 0.111 21.928 1.00 0.78 O
-ATOM 802 CB LEU A 116 38.101 1.722 23.996 1.00 0.78 C
-ATOM 803 CG LEU A 116 38.578 2.239 25.359 1.00 0.78 C
-ATOM 804 CD1 LEU A 116 37.444 3.016 26.029 1.00 0.78 C
-ATOM 805 CD2 LEU A 116 39.030 1.128 26.308 1.00 0.78 C
-ATOM 806 N ARG A 117 39.186 0.235 20.886 1.00 0.73 N
-ATOM 807 CA ARG A 117 38.636 -0.092 19.582 1.00 0.73 C
-ATOM 808 C ARG A 117 37.859 -1.410 19.525 1.00 0.73 C
-ATOM 809 O ARG A 117 36.761 -1.450 18.963 1.00 0.73 O
-ATOM 810 CB ARG A 117 39.724 -0.025 18.492 1.00 0.73 C
-ATOM 811 CG ARG A 117 40.890 -1.020 18.628 1.00 0.73 C
-ATOM 812 CD ARG A 117 41.891 -0.801 17.502 1.00 0.73 C
-ATOM 813 NE ARG A 117 42.922 -1.871 17.614 1.00 0.73 N
-ATOM 814 CZ ARG A 117 43.829 -2.093 16.658 1.00 0.73 C
-ATOM 815 NH1 ARG A 117 43.820 -1.367 15.544 1.00 0.73 N
-ATOM 816 NH2 ARG A 117 44.756 -3.029 16.821 1.00 0.73 N
-ATOM 817 N ASP A 118 38.356 -2.468 20.199 1.00 0.80 N
-ATOM 818 CA ASP A 118 37.765 -3.791 20.227 1.00 0.80 C
-ATOM 819 C ASP A 118 36.924 -3.990 21.490 1.00 0.80 C
-ATOM 820 O ASP A 118 36.358 -5.055 21.728 1.00 0.80 O
-ATOM 821 CB ASP A 118 38.876 -4.878 20.149 1.00 0.80 C
-ATOM 822 CG ASP A 118 39.700 -4.679 18.882 1.00 0.80 C
-ATOM 823 OD1 ASP A 118 39.084 -4.477 17.808 1.00 0.80 O
-ATOM 824 OD2 ASP A 118 40.959 -4.681 18.982 1.00 0.80 O
-ATOM 825 N ALA A 119 36.798 -2.948 22.349 1.00 0.87 N
-ATOM 826 CA ALA A 119 36.043 -3.032 23.585 1.00 0.87 C
-ATOM 827 C ALA A 119 34.554 -3.334 23.402 1.00 0.87 C
-ATOM 828 O ALA A 119 33.865 -2.751 22.563 1.00 0.87 O
-ATOM 829 CB ALA A 119 36.218 -1.768 24.461 1.00 0.87 C
-ATOM 830 N VAL A 120 34.025 -4.256 24.232 1.00 0.88 N
-ATOM 831 CA VAL A 120 32.609 -4.579 24.293 1.00 0.88 C
-ATOM 832 C VAL A 120 31.890 -3.490 25.070 1.00 0.88 C
-ATOM 833 O VAL A 120 32.328 -3.064 26.136 1.00 0.88 O
-ATOM 834 CB VAL A 120 32.363 -5.949 24.922 1.00 0.88 C
-ATOM 835 CG1 VAL A 120 30.858 -6.283 24.991 1.00 0.88 C
-ATOM 836 CG2 VAL A 120 33.097 -7.023 24.093 1.00 0.88 C
-ATOM 837 N LEU A 121 30.770 -2.974 24.536 1.00 0.88 N
-ATOM 838 CA LEU A 121 30.064 -1.885 25.172 1.00 0.88 C
-ATOM 839 C LEU A 121 28.827 -2.398 25.880 1.00 0.88 C
-ATOM 840 O LEU A 121 28.017 -3.152 25.348 1.00 0.88 O
-ATOM 841 CB LEU A 121 29.731 -0.752 24.166 1.00 0.88 C
-ATOM 842 CG LEU A 121 28.799 0.368 24.695 1.00 0.88 C
-ATOM 843 CD1 LEU A 121 29.391 1.130 25.894 1.00 0.88 C
-ATOM 844 CD2 LEU A 121 28.403 1.359 23.588 1.00 0.88 C
-ATOM 845 N LEU A 122 28.648 -1.974 27.132 1.00 0.90 N
-ATOM 846 CA LEU A 122 27.399 -2.111 27.830 1.00 0.90 C
-ATOM 847 C LEU A 122 26.885 -0.719 28.171 1.00 0.90 C
-ATOM 848 O LEU A 122 27.592 0.102 28.750 1.00 0.90 O
-ATOM 849 CB LEU A 122 27.636 -2.946 29.102 1.00 0.90 C
-ATOM 850 CG LEU A 122 26.430 -3.079 30.045 1.00 0.90 C
-ATOM 851 CD1 LEU A 122 25.206 -3.695 29.349 1.00 0.90 C
-ATOM 852 CD2 LEU A 122 26.832 -3.892 31.282 1.00 0.90 C
-ATOM 853 N VAL A 123 25.628 -0.404 27.806 1.00 0.93 N
-ATOM 854 CA VAL A 123 24.977 0.829 28.215 1.00 0.93 C
-ATOM 855 C VAL A 123 23.977 0.504 29.304 1.00 0.93 C
-ATOM 856 O VAL A 123 23.101 -0.348 29.146 1.00 0.93 O
-ATOM 857 CB VAL A 123 24.281 1.560 27.066 1.00 0.93 C
-ATOM 858 CG1 VAL A 123 23.487 2.797 27.554 1.00 0.93 C
-ATOM 859 CG2 VAL A 123 25.358 1.997 26.056 1.00 0.93 C
-ATOM 860 N PHE A 124 24.082 1.195 30.452 1.00 0.90 N
-ATOM 861 CA PHE A 124 23.061 1.183 31.471 1.00 0.90 C
-ATOM 862 C PHE A 124 22.221 2.432 31.320 1.00 0.90 C
-ATOM 863 O PHE A 124 22.655 3.551 31.602 1.00 0.90 O
-ATOM 864 CB PHE A 124 23.634 1.101 32.913 1.00 0.90 C
-ATOM 865 CG PHE A 124 24.111 -0.279 33.295 1.00 0.90 C
-ATOM 866 CD1 PHE A 124 23.399 -1.431 32.924 1.00 0.90 C
-ATOM 867 CD2 PHE A 124 25.216 -0.432 34.150 1.00 0.90 C
-ATOM 868 CE1 PHE A 124 23.773 -2.693 33.391 1.00 0.90 C
-ATOM 869 CE2 PHE A 124 25.613 -1.700 34.597 1.00 0.90 C
-ATOM 870 CZ PHE A 124 24.891 -2.833 34.213 1.00 0.90 C
-ATOM 871 N ALA A 125 20.969 2.233 30.858 1.00 0.92 N
-ATOM 872 CA ALA A 125 19.929 3.235 30.824 1.00 0.92 C
-ATOM 873 C ALA A 125 19.331 3.314 32.222 1.00 0.92 C
-ATOM 874 O ALA A 125 18.299 2.711 32.508 1.00 0.92 O
-ATOM 875 CB ALA A 125 18.854 2.895 29.756 1.00 0.92 C
-ATOM 876 N ASN A 126 20.018 4.038 33.131 1.00 0.89 N
-ATOM 877 CA ASN A 126 19.730 4.082 34.547 1.00 0.89 C
-ATOM 878 C ASN A 126 18.578 5.027 34.842 1.00 0.89 C
-ATOM 879 O ASN A 126 18.231 5.886 34.033 1.00 0.89 O
-ATOM 880 CB ASN A 126 21.011 4.492 35.334 1.00 0.89 C
-ATOM 881 CG ASN A 126 20.839 4.279 36.832 1.00 0.89 C
-ATOM 882 OD1 ASN A 126 20.234 3.306 37.293 1.00 0.89 O
-ATOM 883 ND2 ASN A 126 21.317 5.235 37.654 1.00 0.89 N
-ATOM 884 N LYS A 127 17.954 4.882 36.024 1.00 0.85 N
-ATOM 885 CA LYS A 127 16.875 5.723 36.505 1.00 0.85 C
-ATOM 886 C LYS A 127 15.576 5.495 35.763 1.00 0.85 C
-ATOM 887 O LYS A 127 14.790 6.411 35.525 1.00 0.85 O
-ATOM 888 CB LYS A 127 17.223 7.225 36.605 1.00 0.85 C
-ATOM 889 CG LYS A 127 18.472 7.475 37.453 1.00 0.85 C
-ATOM 890 CD LYS A 127 18.667 8.969 37.700 1.00 0.85 C
-ATOM 891 CE LYS A 127 20.011 9.305 38.352 1.00 0.85 C
-ATOM 892 NZ LYS A 127 20.162 10.772 38.436 1.00 0.85 N
-ATOM 893 N GLN A 128 15.300 4.223 35.410 1.00 0.81 N
-ATOM 894 CA GLN A 128 14.064 3.811 34.766 1.00 0.81 C
-ATOM 895 C GLN A 128 12.889 3.757 35.711 1.00 0.81 C
-ATOM 896 O GLN A 128 11.748 3.597 35.285 1.00 0.81 O
-ATOM 897 CB GLN A 128 14.178 2.402 34.148 1.00 0.81 C
-ATOM 898 CG GLN A 128 15.152 2.335 32.966 1.00 0.81 C
-ATOM 899 CD GLN A 128 14.662 3.094 31.735 1.00 0.81 C
-ATOM 900 OE1 GLN A 128 13.598 2.861 31.154 1.00 0.81 O
-ATOM 901 NE2 GLN A 128 15.523 4.032 31.294 1.00 0.81 N
-ATOM 902 N ASP A 129 13.132 3.885 37.024 1.00 0.82 N
-ATOM 903 CA ASP A 129 12.120 4.035 38.029 1.00 0.82 C
-ATOM 904 C ASP A 129 11.407 5.379 37.894 1.00 0.82 C
-ATOM 905 O ASP A 129 10.244 5.532 38.273 1.00 0.82 O
-ATOM 906 CB ASP A 129 12.796 3.863 39.418 1.00 0.82 C
-ATOM 907 CG ASP A 129 13.894 4.892 39.671 1.00 0.82 C
-ATOM 908 OD1 ASP A 129 14.859 4.926 38.859 1.00 0.82 O
-ATOM 909 OD2 ASP A 129 13.779 5.648 40.665 1.00 0.82 O
-ATOM 910 N LEU A 130 12.099 6.405 37.349 1.00 0.81 N
-ATOM 911 CA LEU A 130 11.542 7.736 37.261 1.00 0.81 C
-ATOM 912 C LEU A 130 10.408 7.921 36.247 1.00 0.81 C
-ATOM 913 O LEU A 130 10.510 7.441 35.118 1.00 0.81 O
-ATOM 914 CB LEU A 130 12.613 8.832 37.071 1.00 0.81 C
-ATOM 915 CG LEU A 130 13.558 8.974 38.283 1.00 0.81 C
-ATOM 916 CD1 LEU A 130 14.612 10.052 38.010 1.00 0.81 C
-ATOM 917 CD2 LEU A 130 12.830 9.301 39.601 1.00 0.81 C
-ATOM 918 N PRO A 131 9.331 8.660 36.563 1.00 0.78 N
-ATOM 919 CA PRO A 131 8.130 8.770 35.730 1.00 0.78 C
-ATOM 920 C PRO A 131 8.317 9.109 34.261 1.00 0.78 C
-ATOM 921 O PRO A 131 7.647 8.527 33.412 1.00 0.78 O
-ATOM 922 CB PRO A 131 7.313 9.863 36.437 1.00 0.78 C
-ATOM 923 CG PRO A 131 7.647 9.657 37.912 1.00 0.78 C
-ATOM 924 CD PRO A 131 9.133 9.317 37.863 1.00 0.78 C
-ATOM 925 N ASN A 132 9.204 10.077 33.954 1.00 0.79 N
-ATOM 926 CA ASN A 132 9.430 10.592 32.617 1.00 0.79 C
-ATOM 927 C ASN A 132 10.786 10.162 32.089 1.00 0.79 C
-ATOM 928 O ASN A 132 11.348 10.815 31.204 1.00 0.79 O
-ATOM 929 CB ASN A 132 9.359 12.140 32.573 1.00 0.79 C
-ATOM 930 CG ASN A 132 7.944 12.560 32.917 1.00 0.79 C
-ATOM 931 OD1 ASN A 132 7.006 12.223 32.187 1.00 0.79 O
-ATOM 932 ND2 ASN A 132 7.748 13.326 34.009 1.00 0.79 N
-ATOM 933 N ALA A 133 11.372 9.072 32.639 1.00 0.85 N
-ATOM 934 CA ALA A 133 12.593 8.493 32.121 1.00 0.85 C
-ATOM 935 C ALA A 133 12.404 8.005 30.689 1.00 0.85 C
-ATOM 936 O ALA A 133 11.403 7.377 30.348 1.00 0.85 O
-ATOM 937 CB ALA A 133 13.113 7.366 33.040 1.00 0.85 C
-ATOM 938 N MET A 134 13.350 8.336 29.794 1.00 0.83 N
-ATOM 939 CA MET A 134 13.402 7.805 28.450 1.00 0.83 C
-ATOM 940 C MET A 134 13.624 6.311 28.486 1.00 0.83 C
-ATOM 941 O MET A 134 14.475 5.805 29.220 1.00 0.83 O
-ATOM 942 CB MET A 134 14.545 8.445 27.632 1.00 0.83 C
-ATOM 943 CG MET A 134 14.421 9.969 27.479 1.00 0.83 C
-ATOM 944 SD MET A 134 15.743 10.731 26.492 1.00 0.83 S
-ATOM 945 CE MET A 134 16.744 11.193 27.930 1.00 0.83 C
-ATOM 946 N ASN A 135 12.861 5.550 27.684 1.00 0.82 N
-ATOM 947 CA ASN A 135 12.991 4.108 27.691 1.00 0.82 C
-ATOM 948 C ASN A 135 14.278 3.680 26.986 1.00 0.82 C
-ATOM 949 O ASN A 135 14.963 4.477 26.347 1.00 0.82 O
-ATOM 950 CB ASN A 135 11.716 3.378 27.167 1.00 0.82 C
-ATOM 951 CG ASN A 135 11.309 3.851 25.781 1.00 0.82 C
-ATOM 952 OD1 ASN A 135 12.132 3.837 24.857 1.00 0.82 O
-ATOM 953 ND2 ASN A 135 10.034 4.250 25.586 1.00 0.82 N
-ATOM 954 N ALA A 136 14.643 2.389 27.075 1.00 0.86 N
-ATOM 955 CA ALA A 136 15.821 1.857 26.413 1.00 0.86 C
-ATOM 956 C ALA A 136 15.848 2.102 24.896 1.00 0.86 C
-ATOM 957 O ALA A 136 16.891 2.436 24.334 1.00 0.86 O
-ATOM 958 CB ALA A 136 15.914 0.345 26.713 1.00 0.86 C
-ATOM 959 N ALA A 137 14.696 1.989 24.197 1.00 0.85 N
-ATOM 960 CA ALA A 137 14.559 2.261 22.778 1.00 0.85 C
-ATOM 961 C ALA A 137 14.847 3.716 22.408 1.00 0.85 C
-ATOM 962 O ALA A 137 15.593 3.989 21.468 1.00 0.85 O
-ATOM 963 CB ALA A 137 13.128 1.904 22.318 1.00 0.85 C
-ATOM 964 N GLU A 138 14.294 4.677 23.182 1.00 0.82 N
-ATOM 965 CA GLU A 138 14.565 6.101 23.052 1.00 0.82 C
-ATOM 966 C GLU A 138 16.026 6.441 23.340 1.00 0.82 C
-ATOM 967 O GLU A 138 16.668 7.143 22.562 1.00 0.82 O
-ATOM 968 CB GLU A 138 13.597 6.936 23.946 1.00 0.82 C
-ATOM 969 CG GLU A 138 13.774 8.482 23.822 1.00 0.82 C
-ATOM 970 CD GLU A 138 12.718 9.383 24.495 1.00 0.82 C
-ATOM 971 OE1 GLU A 138 11.941 8.914 25.362 1.00 0.82 O
-ATOM 972 OE2 GLU A 138 12.747 10.620 24.204 1.00 0.82 O
-ATOM 973 N ILE A 139 16.638 5.890 24.412 1.00 0.87 N
-ATOM 974 CA ILE A 139 18.067 6.057 24.706 1.00 0.87 C
-ATOM 975 C ILE A 139 18.960 5.544 23.588 1.00 0.87 C
-ATOM 976 O ILE A 139 19.937 6.195 23.209 1.00 0.87 O
-ATOM 977 CB ILE A 139 18.475 5.368 26.011 1.00 0.87 C
-ATOM 978 CG1 ILE A 139 17.801 6.028 27.234 1.00 0.87 C
-ATOM 979 CG2 ILE A 139 20.014 5.309 26.209 1.00 0.87 C
-ATOM 980 CD1 ILE A 139 18.238 7.472 27.506 1.00 0.87 C
-ATOM 981 N THR A 140 18.623 4.381 22.994 1.00 0.87 N
-ATOM 982 CA THR A 140 19.326 3.807 21.846 1.00 0.87 C
-ATOM 983 C THR A 140 19.379 4.751 20.662 1.00 0.87 C
-ATOM 984 O THR A 140 20.435 4.902 20.038 1.00 0.87 O
-ATOM 985 CB THR A 140 18.701 2.485 21.394 1.00 0.87 C
-ATOM 986 OG1 THR A 140 18.860 1.501 22.398 1.00 0.87 O
-ATOM 987 CG2 THR A 140 19.360 1.856 20.159 1.00 0.87 C
-ATOM 988 N ASP A 141 18.259 5.439 20.355 1.00 0.84 N
-ATOM 989 CA ASP A 141 18.176 6.471 19.344 1.00 0.84 C
-ATOM 990 C ASP A 141 19.015 7.707 19.713 1.00 0.84 C
-ATOM 991 O ASP A 141 19.927 8.098 18.979 1.00 0.84 O
-ATOM 992 CB ASP A 141 16.674 6.802 19.149 1.00 0.84 C
-ATOM 993 CG ASP A 141 16.463 7.707 17.952 1.00 0.84 C
-ATOM 994 OD1 ASP A 141 16.487 8.950 18.159 1.00 0.84 O
-ATOM 995 OD2 ASP A 141 16.273 7.164 16.836 1.00 0.84 O
-ATOM 996 N LYS A 142 18.822 8.274 20.928 1.00 0.85 N
-ATOM 997 CA LYS A 142 19.468 9.502 21.394 1.00 0.85 C
-ATOM 998 C LYS A 142 20.979 9.422 21.464 1.00 0.85 C
-ATOM 999 O LYS A 142 21.692 10.396 21.213 1.00 0.85 O
-ATOM 1000 CB LYS A 142 18.987 9.936 22.801 1.00 0.85 C
-ATOM 1001 CG LYS A 142 17.487 10.232 22.918 1.00 0.85 C
-ATOM 1002 CD LYS A 142 17.000 11.489 22.192 1.00 0.85 C
-ATOM 1003 CE LYS A 142 15.484 11.620 22.345 1.00 0.85 C
-ATOM 1004 NZ LYS A 142 15.022 12.854 21.689 1.00 0.85 N
-ATOM 1005 N LEU A 143 21.502 8.237 21.815 1.00 0.88 N
-ATOM 1006 CA LEU A 143 22.922 7.984 21.871 1.00 0.88 C
-ATOM 1007 C LEU A 143 23.474 7.521 20.534 1.00 0.88 C
-ATOM 1008 O LEU A 143 24.683 7.372 20.374 1.00 0.88 O
-ATOM 1009 CB LEU A 143 23.250 6.911 22.932 1.00 0.88 C
-ATOM 1010 CG LEU A 143 22.941 7.322 24.386 1.00 0.88 C
-ATOM 1011 CD1 LEU A 143 23.375 6.192 25.332 1.00 0.88 C
-ATOM 1012 CD2 LEU A 143 23.613 8.642 24.794 1.00 0.88 C
-ATOM 1013 N GLY A 144 22.623 7.323 19.508 1.00 0.87 N
-ATOM 1014 CA GLY A 144 23.072 6.913 18.186 1.00 0.87 C
-ATOM 1015 C GLY A 144 23.678 5.539 18.115 1.00 0.87 C
-ATOM 1016 O GLY A 144 24.526 5.276 17.267 1.00 0.87 O
-ATOM 1017 N LEU A 145 23.265 4.598 18.979 1.00 0.86 N
-ATOM 1018 CA LEU A 145 23.872 3.276 19.087 1.00 0.86 C
-ATOM 1019 C LEU A 145 23.764 2.441 17.816 1.00 0.86 C
-ATOM 1020 O LEU A 145 24.633 1.635 17.488 1.00 0.86 O
-ATOM 1021 CB LEU A 145 23.257 2.471 20.249 1.00 0.86 C
-ATOM 1022 CG LEU A 145 23.372 3.116 21.645 1.00 0.86 C
-ATOM 1023 CD1 LEU A 145 22.767 2.184 22.708 1.00 0.86 C
-ATOM 1024 CD2 LEU A 145 24.822 3.464 22.021 1.00 0.86 C
-ATOM 1025 N HIS A 146 22.691 2.656 17.035 1.00 0.76 N
-ATOM 1026 CA HIS A 146 22.493 2.049 15.729 1.00 0.76 C
-ATOM 1027 C HIS A 146 23.420 2.581 14.634 1.00 0.76 C
-ATOM 1028 O HIS A 146 23.499 1.981 13.565 1.00 0.76 O
-ATOM 1029 CB HIS A 146 21.021 2.168 15.267 1.00 0.76 C
-ATOM 1030 CG HIS A 146 20.095 1.242 15.988 1.00 0.76 C
-ATOM 1031 ND1 HIS A 146 18.815 1.077 15.519 1.00 0.76 N
-ATOM 1032 CD2 HIS A 146 20.318 0.416 17.044 1.00 0.76 C
-ATOM 1033 CE1 HIS A 146 18.275 0.154 16.292 1.00 0.76 C
-ATOM 1034 NE2 HIS A 146 19.148 -0.280 17.228 1.00 0.76 N
-ATOM 1035 N SER A 147 24.159 3.701 14.841 1.00 0.80 N
-ATOM 1036 CA SER A 147 25.101 4.205 13.840 1.00 0.80 C
-ATOM 1037 C SER A 147 26.468 3.541 13.942 1.00 0.80 C
-ATOM 1038 O SER A 147 27.313 3.669 13.051 1.00 0.80 O
-ATOM 1039 CB SER A 147 25.302 5.756 13.892 1.00 0.80 C
-ATOM 1040 OG SER A 147 26.107 6.193 14.990 1.00 0.80 O
-ATOM 1041 N LEU A 148 26.727 2.809 15.047 1.00 0.77 N
-ATOM 1042 CA LEU A 148 27.973 2.117 15.297 1.00 0.77 C
-ATOM 1043 C LEU A 148 28.190 0.934 14.361 1.00 0.77 C
-ATOM 1044 O LEU A 148 27.576 -0.119 14.486 1.00 0.77 O
-ATOM 1045 CB LEU A 148 28.078 1.637 16.763 1.00 0.77 C
-ATOM 1046 CG LEU A 148 27.821 2.721 17.832 1.00 0.77 C
-ATOM 1047 CD1 LEU A 148 27.837 2.087 19.232 1.00 0.77 C
-ATOM 1048 CD2 LEU A 148 28.797 3.906 17.759 1.00 0.77 C
-ATOM 1049 N ARG A 149 29.106 1.087 13.388 1.00 0.65 N
-ATOM 1050 CA ARG A 149 29.303 0.105 12.338 1.00 0.65 C
-ATOM 1051 C ARG A 149 30.125 -1.102 12.754 1.00 0.65 C
-ATOM 1052 O ARG A 149 29.928 -2.212 12.263 1.00 0.65 O
-ATOM 1053 CB ARG A 149 29.967 0.803 11.133 1.00 0.65 C
-ATOM 1054 CG ARG A 149 29.023 1.829 10.472 1.00 0.65 C
-ATOM 1055 CD ARG A 149 29.694 2.829 9.529 1.00 0.65 C
-ATOM 1056 NE ARG A 149 30.492 3.765 10.392 1.00 0.65 N
-ATOM 1057 CZ ARG A 149 31.067 4.894 9.956 1.00 0.65 C
-ATOM 1058 NH1 ARG A 149 30.959 5.263 8.684 1.00 0.65 N
-ATOM 1059 NH2 ARG A 149 31.755 5.670 10.793 1.00 0.65 N
-ATOM 1060 N HIS A 150 31.067 -0.913 13.692 1.00 0.71 N
-ATOM 1061 CA HIS A 150 31.922 -1.978 14.160 1.00 0.71 C
-ATOM 1062 C HIS A 150 31.997 -1.859 15.660 1.00 0.71 C
-ATOM 1063 O HIS A 150 32.849 -1.167 16.211 1.00 0.71 O
-ATOM 1064 CB HIS A 150 33.348 -1.917 13.560 1.00 0.71 C
-ATOM 1065 CG HIS A 150 33.354 -2.076 12.075 1.00 0.71 C
-ATOM 1066 ND1 HIS A 150 33.168 -0.985 11.249 1.00 0.71 N
-ATOM 1067 CD2 HIS A 150 33.456 -3.218 11.340 1.00 0.71 C
-ATOM 1068 CE1 HIS A 150 33.157 -1.485 10.026 1.00 0.71 C
-ATOM 1069 NE2 HIS A 150 33.327 -2.826 10.032 1.00 0.71 N
-ATOM 1070 N ARG A 151 31.075 -2.531 16.369 1.00 0.73 N
-ATOM 1071 CA ARG A 151 31.009 -2.435 17.807 1.00 0.73 C
-ATOM 1072 C ARG A 151 30.019 -3.462 18.313 1.00 0.73 C
-ATOM 1073 O ARG A 151 28.901 -3.560 17.823 1.00 0.73 O
-ATOM 1074 CB ARG A 151 30.544 -1.027 18.282 1.00 0.73 C
-ATOM 1075 CG ARG A 151 30.555 -0.800 19.812 1.00 0.73 C
-ATOM 1076 CD ARG A 151 31.919 -0.937 20.504 1.00 0.73 C
-ATOM 1077 NE ARG A 151 32.801 0.144 19.958 1.00 0.73 N
-ATOM 1078 CZ ARG A 151 34.067 0.341 20.346 1.00 0.73 C
-ATOM 1079 NH1 ARG A 151 34.638 -0.401 21.284 1.00 0.73 N
-ATOM 1080 NH2 ARG A 151 34.796 1.322 19.817 1.00 0.73 N
-ATOM 1081 N ASN A 152 30.421 -4.265 19.317 1.00 0.83 N
-ATOM 1082 CA ASN A 152 29.548 -5.182 20.019 1.00 0.83 C
-ATOM 1083 C ASN A 152 28.950 -4.416 21.196 1.00 0.83 C
-ATOM 1084 O ASN A 152 29.688 -3.892 22.032 1.00 0.83 O
-ATOM 1085 CB ASN A 152 30.401 -6.402 20.483 1.00 0.83 C
-ATOM 1086 CG ASN A 152 29.570 -7.519 21.107 1.00 0.83 C
-ATOM 1087 OD1 ASN A 152 28.346 -7.413 21.212 1.00 0.83 O
-ATOM 1088 ND2 ASN A 152 30.239 -8.615 21.530 1.00 0.83 N
-ATOM 1089 N TRP A 153 27.609 -4.300 21.267 1.00 0.83 N
-ATOM 1090 CA TRP A 153 26.974 -3.569 22.336 1.00 0.83 C
-ATOM 1091 C TRP A 153 25.635 -4.145 22.739 1.00 0.83 C
-ATOM 1092 O TRP A 153 24.975 -4.881 22.012 1.00 0.83 O
-ATOM 1093 CB TRP A 153 26.842 -2.047 22.035 1.00 0.83 C
-ATOM 1094 CG TRP A 153 26.032 -1.705 20.804 1.00 0.83 C
-ATOM 1095 CD1 TRP A 153 26.450 -1.679 19.504 1.00 0.83 C
-ATOM 1096 CD2 TRP A 153 24.618 -1.456 20.781 1.00 0.83 C
-ATOM 1097 NE1 TRP A 153 25.389 -1.442 18.669 1.00 0.83 N
-ATOM 1098 CE2 TRP A 153 24.255 -1.322 19.426 1.00 0.83 C
-ATOM 1099 CE3 TRP A 153 23.665 -1.370 21.792 1.00 0.83 C
-ATOM 1100 CZ2 TRP A 153 22.939 -1.118 19.061 1.00 0.83 C
-ATOM 1101 CZ3 TRP A 153 22.336 -1.127 21.420 1.00 0.83 C
-ATOM 1102 CH2 TRP A 153 21.976 -1.001 20.072 1.00 0.83 C
-ATOM 1103 N TYR A 154 25.231 -3.784 23.965 1.00 0.87 N
-ATOM 1104 CA TYR A 154 23.970 -4.137 24.557 1.00 0.87 C
-ATOM 1105 C TYR A 154 23.552 -2.957 25.403 1.00 0.87 C
-ATOM 1106 O TYR A 154 24.381 -2.251 25.978 1.00 0.87 O
-ATOM 1107 CB TYR A 154 24.177 -5.385 25.434 1.00 0.87 C
-ATOM 1108 CG TYR A 154 22.946 -6.012 26.004 1.00 0.87 C
-ATOM 1109 CD1 TYR A 154 22.331 -7.077 25.332 1.00 0.87 C
-ATOM 1110 CD2 TYR A 154 22.468 -5.635 27.267 1.00 0.87 C
-ATOM 1111 CE1 TYR A 154 21.252 -7.756 25.912 1.00 0.87 C
-ATOM 1112 CE2 TYR A 154 21.382 -6.306 27.842 1.00 0.87 C
-ATOM 1113 CZ TYR A 154 20.776 -7.366 27.166 1.00 0.87 C
-ATOM 1114 OH TYR A 154 19.716 -8.054 27.782 1.00 0.87 O
-ATOM 1115 N ILE A 155 22.237 -2.708 25.478 1.00 0.89 N
-ATOM 1116 CA ILE A 155 21.672 -1.684 26.322 1.00 0.89 C
-ATOM 1117 C ILE A 155 20.751 -2.365 27.301 1.00 0.89 C
-ATOM 1118 O ILE A 155 19.931 -3.207 26.955 1.00 0.89 O
-ATOM 1119 CB ILE A 155 20.956 -0.574 25.552 1.00 0.89 C
-ATOM 1120 CG1 ILE A 155 20.422 0.514 26.518 1.00 0.89 C
-ATOM 1121 CG2 ILE A 155 19.862 -1.142 24.616 1.00 0.89 C
-ATOM 1122 CD1 ILE A 155 20.039 1.822 25.823 1.00 0.89 C
-ATOM 1123 N GLN A 156 20.905 -2.019 28.585 1.00 0.87 N
-ATOM 1124 CA GLN A 156 20.133 -2.578 29.653 1.00 0.87 C
-ATOM 1125 C GLN A 156 19.448 -1.439 30.394 1.00 0.87 C
-ATOM 1126 O GLN A 156 20.080 -0.466 30.804 1.00 0.87 O
-ATOM 1127 CB GLN A 156 21.078 -3.383 30.565 1.00 0.87 C
-ATOM 1128 CG GLN A 156 20.435 -3.924 31.853 1.00 0.87 C
-ATOM 1129 CD GLN A 156 19.352 -4.964 31.584 1.00 0.87 C
-ATOM 1130 OE1 GLN A 156 19.602 -5.989 30.938 1.00 0.87 O
-ATOM 1131 NE2 GLN A 156 18.120 -4.722 32.079 1.00 0.87 N
-ATOM 1132 N ALA A 157 18.113 -1.519 30.546 1.00 0.90 N
-ATOM 1133 CA ALA A 157 17.303 -0.679 31.406 1.00 0.90 C
-ATOM 1134 C ALA A 157 17.569 -0.981 32.880 1.00 0.90 C
-ATOM 1135 O ALA A 157 17.551 -2.146 33.271 1.00 0.90 O
-ATOM 1136 CB ALA A 157 15.827 -0.967 31.054 1.00 0.90 C
-ATOM 1137 N THR A 158 17.848 0.039 33.725 1.00 0.90 N
-ATOM 1138 CA THR A 158 18.249 -0.209 35.107 1.00 0.90 C
-ATOM 1139 C THR A 158 17.662 0.785 36.082 1.00 0.90 C
-ATOM 1140 O THR A 158 17.215 1.880 35.741 1.00 0.90 O
-ATOM 1141 CB THR A 158 19.766 -0.268 35.375 1.00 0.90 C
-ATOM 1142 OG1 THR A 158 20.464 0.935 35.114 1.00 0.90 O
-ATOM 1143 CG2 THR A 158 20.441 -1.296 34.475 1.00 0.90 C
-ATOM 1144 N CYS A 159 17.654 0.387 37.366 1.00 0.90 N
-ATOM 1145 CA CYS A 159 17.468 1.283 38.481 1.00 0.90 C
-ATOM 1146 C CYS A 159 18.560 0.946 39.484 1.00 0.90 C
-ATOM 1147 O CYS A 159 18.541 -0.081 40.160 1.00 0.90 O
-ATOM 1148 CB CYS A 159 16.048 1.131 39.088 1.00 0.90 C
-ATOM 1149 SG CYS A 159 15.727 2.148 40.558 1.00 0.90 S
-ATOM 1150 N ALA A 160 19.581 1.814 39.607 1.00 0.91 N
-ATOM 1151 CA ALA A 160 20.681 1.630 40.530 1.00 0.91 C
-ATOM 1152 C ALA A 160 20.298 1.575 42.014 1.00 0.91 C
-ATOM 1153 O ALA A 160 20.904 0.844 42.795 1.00 0.91 O
-ATOM 1154 CB ALA A 160 21.729 2.734 40.304 1.00 0.91 C
-ATOM 1155 N THR A 161 19.292 2.349 42.464 1.00 0.85 N
-ATOM 1156 CA THR A 161 18.846 2.418 43.861 1.00 0.85 C
-ATOM 1157 C THR A 161 18.156 1.162 44.362 1.00 0.85 C
-ATOM 1158 O THR A 161 18.151 0.902 45.573 1.00 0.85 O
-ATOM 1159 CB THR A 161 17.871 3.559 44.125 1.00 0.85 C
-ATOM 1160 OG1 THR A 161 16.873 3.570 43.122 1.00 0.85 O
-ATOM 1161 CG2 THR A 161 18.592 4.906 44.040 1.00 0.85 C
-ATOM 1162 N SER A 162 17.571 0.333 43.476 1.00 0.86 N
-ATOM 1163 CA SER A 162 16.972 -0.939 43.834 1.00 0.86 C
-ATOM 1164 C SER A 162 17.849 -2.108 43.421 1.00 0.86 C
-ATOM 1165 O SER A 162 17.909 -3.111 44.134 1.00 0.86 O
-ATOM 1166 CB SER A 162 15.581 -1.093 43.178 1.00 0.86 C
-ATOM 1167 OG SER A 162 15.690 -0.911 41.779 1.00 0.86 O
-ATOM 1168 N GLY A 163 18.645 -1.971 42.335 1.00 0.91 N
-ATOM 1169 CA GLY A 163 19.488 -3.027 41.786 1.00 0.91 C
-ATOM 1170 C GLY A 163 18.924 -3.674 40.549 1.00 0.91 C
-ATOM 1171 O GLY A 163 19.598 -4.512 39.952 1.00 0.91 O
-ATOM 1172 N ASP A 164 17.709 -3.281 40.104 1.00 0.89 N
-ATOM 1173 CA ASP A 164 17.066 -3.822 38.914 1.00 0.89 C
-ATOM 1174 C ASP A 164 17.914 -3.629 37.656 1.00 0.89 C
-ATOM 1175 O ASP A 164 18.385 -2.527 37.369 1.00 0.89 O
-ATOM 1176 CB ASP A 164 15.676 -3.180 38.648 1.00 0.89 C
-ATOM 1177 CG ASP A 164 14.744 -3.360 39.832 1.00 0.89 C
-ATOM 1178 OD1 ASP A 164 14.592 -4.507 40.314 1.00 0.89 O
-ATOM 1179 OD2 ASP A 164 14.176 -2.332 40.278 1.00 0.89 O
-ATOM 1180 N GLY A 165 18.159 -4.707 36.879 1.00 0.92 N
-ATOM 1181 CA GLY A 165 18.854 -4.642 35.603 1.00 0.92 C
-ATOM 1182 C GLY A 165 20.359 -4.664 35.710 1.00 0.92 C
-ATOM 1183 O GLY A 165 21.055 -4.895 34.721 1.00 0.92 O
-ATOM 1184 N LEU A 166 20.938 -4.416 36.902 1.00 0.89 N
-ATOM 1185 CA LEU A 166 22.380 -4.342 37.068 1.00 0.89 C
-ATOM 1186 C LEU A 166 23.074 -5.654 36.783 1.00 0.89 C
-ATOM 1187 O LEU A 166 23.982 -5.717 35.953 1.00 0.89 O
-ATOM 1188 CB LEU A 166 22.778 -3.892 38.502 1.00 0.89 C
-ATOM 1189 CG LEU A 166 22.438 -2.433 38.865 1.00 0.89 C
-ATOM 1190 CD1 LEU A 166 22.912 -2.132 40.301 1.00 0.89 C
-ATOM 1191 CD2 LEU A 166 23.056 -1.434 37.875 1.00 0.89 C
-ATOM 1192 N TYR A 167 22.626 -6.751 37.415 1.00 0.86 N
-ATOM 1193 CA TYR A 167 23.214 -8.059 37.224 1.00 0.86 C
-ATOM 1194 C TYR A 167 22.964 -8.574 35.824 1.00 0.86 C
-ATOM 1195 O TYR A 167 23.900 -9.012 35.156 1.00 0.86 O
-ATOM 1196 CB TYR A 167 22.762 -9.052 38.320 1.00 0.86 C
-ATOM 1197 CG TYR A 167 23.465 -8.693 39.600 1.00 0.86 C
-ATOM 1198 CD1 TYR A 167 22.782 -8.205 40.725 1.00 0.86 C
-ATOM 1199 CD2 TYR A 167 24.860 -8.830 39.668 1.00 0.86 C
-ATOM 1200 CE1 TYR A 167 23.483 -7.896 41.901 1.00 0.86 C
-ATOM 1201 CE2 TYR A 167 25.560 -8.525 40.840 1.00 0.86 C
-ATOM 1202 CZ TYR A 167 24.868 -8.070 41.965 1.00 0.86 C
-ATOM 1203 OH TYR A 167 25.551 -7.778 43.162 1.00 0.86 O
-ATOM 1204 N GLU A 168 21.738 -8.408 35.299 1.00 0.87 N
-ATOM 1205 CA GLU A 168 21.312 -8.803 33.969 1.00 0.87 C
-ATOM 1206 C GLU A 168 22.207 -8.255 32.860 1.00 0.87 C
-ATOM 1207 O GLU A 168 22.596 -8.965 31.925 1.00 0.87 O
-ATOM 1208 CB GLU A 168 19.844 -8.344 33.716 1.00 0.87 C
-ATOM 1209 CG GLU A 168 18.782 -8.866 34.730 1.00 0.87 C
-ATOM 1210 CD GLU A 168 18.557 -7.975 35.957 1.00 0.87 C
-ATOM 1211 OE1 GLU A 168 19.538 -7.704 36.697 1.00 0.87 O
-ATOM 1212 OE2 GLU A 168 17.401 -7.518 36.145 1.00 0.87 O
-ATOM 1213 N GLY A 169 22.617 -6.976 32.974 1.00 0.90 N
-ATOM 1214 CA GLY A 169 23.577 -6.371 32.060 1.00 0.90 C
-ATOM 1215 C GLY A 169 25.006 -6.831 32.254 1.00 0.90 C
-ATOM 1216 O GLY A 169 25.725 -7.072 31.285 1.00 0.90 O
-ATOM 1217 N LEU A 170 25.469 -6.980 33.515 1.00 0.82 N
-ATOM 1218 CA LEU A 170 26.802 -7.494 33.823 1.00 0.82 C
-ATOM 1219 C LEU A 170 27.008 -8.934 33.371 1.00 0.82 C
-ATOM 1220 O LEU A 170 28.063 -9.290 32.841 1.00 0.82 O
-ATOM 1221 CB LEU A 170 27.153 -7.413 35.328 1.00 0.82 C
-ATOM 1222 CG LEU A 170 27.202 -5.992 35.919 1.00 0.82 C
-ATOM 1223 CD1 LEU A 170 27.375 -6.077 37.442 1.00 0.82 C
-ATOM 1224 CD2 LEU A 170 28.264 -5.081 35.279 1.00 0.82 C
-ATOM 1225 N ASP A 171 25.989 -9.798 33.545 1.00 0.85 N
-ATOM 1226 CA ASP A 171 25.972 -11.159 33.048 1.00 0.85 C
-ATOM 1227 C ASP A 171 26.063 -11.254 31.538 1.00 0.85 C
-ATOM 1228 O ASP A 171 26.802 -12.096 31.019 1.00 0.85 O
-ATOM 1229 CB ASP A 171 24.739 -11.942 33.575 1.00 0.85 C
-ATOM 1230 CG ASP A 171 24.958 -12.203 35.055 1.00 0.85 C
-ATOM 1231 OD1 ASP A 171 26.148 -12.440 35.394 1.00 0.85 O
-ATOM 1232 OD2 ASP A 171 24.012 -12.226 35.870 1.00 0.85 O
-ATOM 1233 N TRP A 172 25.370 -10.363 30.789 1.00 0.84 N
-ATOM 1234 CA TRP A 172 25.536 -10.269 29.343 1.00 0.84 C
-ATOM 1235 C TRP A 172 26.979 -9.949 28.988 1.00 0.84 C
-ATOM 1236 O TRP A 172 27.616 -10.664 28.206 1.00 0.84 O
-ATOM 1237 CB TRP A 172 24.599 -9.202 28.692 1.00 0.84 C
-ATOM 1238 CG TRP A 172 24.734 -9.121 27.165 1.00 0.84 C
-ATOM 1239 CD1 TRP A 172 24.142 -9.913 26.223 1.00 0.84 C
-ATOM 1240 CD2 TRP A 172 25.653 -8.268 26.451 1.00 0.84 C
-ATOM 1241 NE1 TRP A 172 24.633 -9.617 24.968 1.00 0.84 N
-ATOM 1242 CE2 TRP A 172 25.554 -8.604 25.081 1.00 0.84 C
-ATOM 1243 CE3 TRP A 172 26.531 -7.276 26.878 1.00 0.84 C
-ATOM 1244 CZ2 TRP A 172 26.316 -7.938 24.123 1.00 0.84 C
-ATOM 1245 CZ3 TRP A 172 27.323 -6.632 25.918 1.00 0.84 C
-ATOM 1246 CH2 TRP A 172 27.212 -6.949 24.558 1.00 0.84 C
-ATOM 1247 N LEU A 173 27.557 -8.923 29.634 1.00 0.85 N
-ATOM 1248 CA LEU A 173 28.905 -8.458 29.389 1.00 0.85 C
-ATOM 1249 C LEU A 173 29.966 -9.521 29.652 1.00 0.85 C
-ATOM 1250 O LEU A 173 30.874 -9.733 28.851 1.00 0.85 O
-ATOM 1251 CB LEU A 173 29.139 -7.214 30.261 1.00 0.85 C
-ATOM 1252 CG LEU A 173 30.505 -6.528 30.101 1.00 0.85 C
-ATOM 1253 CD1 LEU A 173 30.845 -6.161 28.648 1.00 0.85 C
-ATOM 1254 CD2 LEU A 173 30.515 -5.277 30.983 1.00 0.85 C
-ATOM 1255 N SER A 174 29.818 -10.268 30.763 1.00 0.81 N
-ATOM 1256 CA SER A 174 30.663 -11.403 31.131 1.00 0.81 C
-ATOM 1257 C SER A 174 30.660 -12.520 30.101 1.00 0.81 C
-ATOM 1258 O SER A 174 31.712 -13.033 29.707 1.00 0.81 O
-ATOM 1259 CB SER A 174 30.179 -12.015 32.478 1.00 0.81 C
-ATOM 1260 OG SER A 174 31.002 -13.089 32.945 1.00 0.81 O
-ATOM 1261 N ASN A 175 29.474 -12.896 29.589 1.00 0.81 N
-ATOM 1262 CA ASN A 175 29.291 -13.900 28.557 1.00 0.81 C
-ATOM 1263 C ASN A 175 29.985 -13.530 27.241 1.00 0.81 C
-ATOM 1264 O ASN A 175 30.528 -14.399 26.561 1.00 0.81 O
-ATOM 1265 CB ASN A 175 27.771 -14.158 28.376 1.00 0.81 C
-ATOM 1266 CG ASN A 175 27.533 -15.325 27.432 1.00 0.81 C
-ATOM 1267 OD1 ASN A 175 27.915 -16.464 27.727 1.00 0.81 O
-ATOM 1268 ND2 ASN A 175 26.926 -15.058 26.256 1.00 0.81 N
-ATOM 1269 N GLN A 176 29.981 -12.236 26.871 1.00 0.79 N
-ATOM 1270 CA GLN A 176 30.589 -11.734 25.649 1.00 0.79 C
-ATOM 1271 C GLN A 176 32.089 -11.574 25.681 1.00 0.79 C
-ATOM 1272 O GLN A 176 32.716 -11.448 24.632 1.00 0.79 O
-ATOM 1273 CB GLN A 176 30.056 -10.322 25.354 1.00 0.79 C
-ATOM 1274 CG GLN A 176 28.564 -10.290 25.001 1.00 0.79 C
-ATOM 1275 CD GLN A 176 28.262 -11.040 23.711 1.00 0.79 C
-ATOM 1276 OE1 GLN A 176 28.877 -10.819 22.662 1.00 0.79 O
-ATOM 1277 NE2 GLN A 176 27.268 -11.951 23.757 1.00 0.79 N
-ATOM 1278 N LEU A 177 32.706 -11.528 26.869 1.00 0.78 N
-ATOM 1279 CA LEU A 177 34.149 -11.439 26.942 1.00 0.78 C
-ATOM 1280 C LEU A 177 34.802 -12.769 27.225 1.00 0.78 C
-ATOM 1281 O LEU A 177 36.007 -12.944 27.032 1.00 0.78 O
-ATOM 1282 CB LEU A 177 34.545 -10.535 28.118 1.00 0.78 C
-ATOM 1283 CG LEU A 177 34.104 -9.077 27.986 1.00 0.78 C
-ATOM 1284 CD1 LEU A 177 34.420 -8.316 29.274 1.00 0.78 C
-ATOM 1285 CD2 LEU A 177 34.788 -8.412 26.789 1.00 0.78 C
-ATOM 1286 N ARG A 178 34.026 -13.725 27.741 1.00 0.63 N
-ATOM 1287 CA ARG A 178 34.478 -15.065 28.011 1.00 0.63 C
-ATOM 1288 C ARG A 178 34.655 -15.950 26.793 1.00 0.63 C
-ATOM 1289 O ARG A 178 35.636 -16.702 26.710 1.00 0.63 O
-ATOM 1290 CB ARG A 178 33.416 -15.713 28.909 1.00 0.63 C
-ATOM 1291 CG ARG A 178 33.853 -17.000 29.620 1.00 0.63 C
-ATOM 1292 CD ARG A 178 32.715 -17.493 30.505 1.00 0.63 C
-ATOM 1293 NE ARG A 178 33.267 -18.490 31.478 1.00 0.63 N
-ATOM 1294 CZ ARG A 178 32.561 -18.965 32.514 1.00 0.63 C
-ATOM 1295 NH1 ARG A 178 31.299 -18.593 32.701 1.00 0.63 N
-ATOM 1296 NH2 ARG A 178 33.104 -19.838 33.358 1.00 0.63 N
-ATOM 1297 N ASN A 179 33.688 -15.910 25.864 1.00 0.64 N
-ATOM 1298 CA ASN A 179 33.658 -16.699 24.650 1.00 0.64 C
-ATOM 1299 C ASN A 179 33.818 -15.795 23.403 1.00 0.64 C
-ATOM 1300 O ASN A 179 33.873 -14.548 23.560 1.00 0.64 O
-ATOM 1301 CB ASN A 179 32.307 -17.434 24.478 1.00 0.64 C
-ATOM 1302 CG ASN A 179 32.004 -18.295 25.687 1.00 0.64 C
-ATOM 1303 OD1 ASN A 179 32.714 -19.244 26.037 1.00 0.64 O
-ATOM 1304 ND2 ASN A 179 30.874 -18.005 26.373 1.00 0.64 N
-ATOM 1305 OXT ASN A 179 33.841 -16.359 22.274 1.00 0.64 O
-TER 1306 ASN A 179
-HETATM 1307 PB GDP _ 2 27.582 9.435 39.841 1.00 33.08 P
-HETATM 1308 O1B GDP _ 2 27.559 8.977 38.438 1.00 31.21 O
-HETATM 1309 O2B GDP _ 2 28.399 8.706 40.817 1.00 32.34 O
-HETATM 1310 O3B GDP _ 2 27.988 10.931 39.844 1.00 30.19 O
-HETATM 1311 O3A GDP _ 2 26.074 9.493 40.440 1.00 34.17 O
-HETATM 1312 PA GDP _ 2 25.491 8.903 41.842 1.00 38.07 P
-HETATM 1313 O1A GDP _ 2 25.600 7.419 41.847 1.00 34.75 O
-HETATM 1314 O2A GDP _ 2 26.056 9.684 42.952 1.00 37.41 O
-HETATM 1315 O5' GDP _ 2 23.922 9.293 41.621 1.00 38.83 O
-HETATM 1316 C5' GDP _ 2 23.505 10.676 41.632 1.00 40.93 C
-HETATM 1317 C4' GDP _ 2 22.118 10.820 42.280 1.00 42.98 C
-HETATM 1318 O4' GDP _ 2 21.181 10.047 41.518 1.00 41.13 O
-HETATM 1319 C3' GDP _ 2 22.028 10.290 43.718 1.00 43.37 C
-HETATM 1320 O3' GDP _ 2 21.251 11.179 44.486 1.00 43.95 O
-HETATM 1321 C2' GDP _ 2 21.403 8.904 43.580 1.00 43.64 C
-HETATM 1322 O2' GDP _ 2 20.732 8.355 44.729 1.00 45.53 O
-HETATM 1323 C1' GDP _ 2 20.515 9.097 42.371 1.00 42.64 C
-HETATM 1324 N9 GDP _ 2 20.307 7.852 41.613 1.00 42.83 N
-HETATM 1325 C8 GDP _ 2 21.207 6.927 41.156 1.00 42.90 C
-HETATM 1326 N7 GDP _ 2 20.712 5.922 40.512 1.00 42.56 N
-HETATM 1327 C5 GDP _ 2 19.345 6.181 40.535 1.00 42.68 C
-HETATM 1328 C6 GDP _ 2 18.240 5.424 39.974 1.00 42.57 C
-HETATM 1329 O6 GDP _ 2 18.282 4.360 39.349 1.00 40.57 O
-HETATM 1330 N1 GDP _ 2 16.990 6.044 40.224 1.00 41.89 N
-HETATM 1331 C2 GDP _ 2 16.805 7.240 40.916 1.00 43.25 C
-HETATM 1332 N2 GDP _ 2 15.550 7.667 41.048 1.00 42.58 N
-HETATM 1333 N3 GDP _ 2 17.834 7.957 41.440 1.00 43.93 N
-HETATM 1334 C4 GDP _ 2 19.073 7.368 41.213 1.00 43.59 C
-CONECT 1307 1308 1309 1310 1311
-CONECT 1308 1307
-CONECT 1309 1307
-CONECT 1310 1307
-CONECT 1311 1307 1312
-CONECT 1312 1311 1313 1314 1315
-CONECT 1313 1312
-CONECT 1314 1312
-CONECT 1315 1312 1316
-CONECT 1316 1315 1317
-CONECT 1317 1316 1318 1319
-CONECT 1318 1317 1323
-CONECT 1319 1317 1320 1321
-CONECT 1320 1319
-CONECT 1321 1319 1322 1323
-CONECT 1322 1321
-CONECT 1323 1318 1321 1324
-CONECT 1324 1323 1325 1334
-CONECT 1325 1324 1326
-CONECT 1326 1325 1327
-CONECT 1327 1326 1328 1334
-CONECT 1328 1327 1329 1330
-CONECT 1329 1328
-CONECT 1330 1328 1331
-CONECT 1331 1330 1332 1333
-CONECT 1332 1331
-CONECT 1333 1331 1334
-CONECT 1334 1324 1327 1333
-END
diff --git a/modules/mol/alg/tests/testfiles/P84080_model_04.cif.gz b/modules/mol/alg/tests/testfiles/P84080_model_04.cif.gz
deleted file mode 100644
index 2a88230b51bbe8f9a4e620b1fddc1e87810af68e..0000000000000000000000000000000000000000
Binary files a/modules/mol/alg/tests/testfiles/P84080_model_04.cif.gz and /dev/null differ
diff --git a/modules/mol/alg/tests/testfiles/P84080_model_04.pdb b/modules/mol/alg/tests/testfiles/P84080_model_04.pdb
deleted file mode 100644
index a8675f0472dd5cd60c09a907dff40684a8f65df4..0000000000000000000000000000000000000000
--- a/modules/mol/alg/tests/testfiles/P84080_model_04.pdb
+++ /dev/null
@@ -1,1515 +0,0 @@
-TITLE SWISS-MODEL SERVER (https://swissmodel.expasy.org)
-TITLE 2 ARF1_BOVIN P84080 ADP-ribosylation factor 1
-EXPDTA THEORETICAL MODEL (SWISS-MODEL SERVER)
-AUTHOR SWISS-MODEL SERVER (SEE REFERENCE IN JRNL Records)
-REVDAT 1 23-DEC-22 1MOD 1 13:24
-JRNL AUTH A.WATERHOUSE,M.BERTONI,S.BIENERT,G.STUDER,G.TAURIELLO,
-JRNL AUTH 2 R.GUMIENNY,F.T.HEER,T.A.P.DE BEER,C.REMPFER,L.BORDOLI,
-JRNL AUTH 3 R.LEPORE,T.SCHWEDE
-JRNL TITL SWISS-MODEL: HOMOLOGY MODELLING OF PROTEIN STRUCTURES AND
-JRNL TITL 2 COMPLEXES
-JRNL REF NUCLEIC.ACIDS.RES.. V. 46 W296 2018
-JRNL PMID 29788355
-JRNL DOI 10.1093/nar/gky427
-REMARK 1
-REMARK 1 REFERENCE 1
-REMARK 1 AUTH S.BIENERT,A.WATERHOUSE,T.A.P.DE BEER,G.TAURIELLO,G.STUDER,
-REMARK 1 AUTH 2 L.BORDOLI,T.SCHWEDE
-REMARK 1 TITL THE SWISS-MODEL REPOSITORY - NEW FEATURES AND FUNCTIONALITY
-REMARK 1 REF NUCLEIC.ACIDS.RES.. V. 45 2017
-REMARK 1 REFN ISSN 0305-1048
-REMARK 1 PMID 27899672
-REMARK 1 DOI 10.1093/nar/gkw1132
-REMARK 1
-REMARK 1 REFERENCE 2
-REMARK 1 AUTH N.GUEX,M.C.PEITSCH,T.SCHWEDE
-REMARK 1 TITL AUTOMATED COMPARATIVE PROTEIN STRUCTURE MODELING WITH
-REMARK 1 TITL 2 SWISS-MODEL AND SWISS-PDBVIEWER: A HISTORICAL PERSPECTIVE
-REMARK 1 REF ELECTROPHORESIS V. 30 2009
-REMARK 1 REFN ISSN 0173-0835
-REMARK 1 PMID 19517507
-REMARK 1 DOI 10.1002/elps.200900140
-REMARK 1
-REMARK 1 REFERENCE 3
-REMARK 1 AUTH G.STUDER,G.TAURIELLO,S.BIENERT,M.BIASINI,N.JOHNER,T.SCHWEDE
-REMARK 1 TITL PROMOD3 - A VERSATILE HOMOLOGY MODELLING TOOLBOX
-REMARK 1 REF PLOS COMP. BIOL. V. 17 2021
-REMARK 1 REFN ISSN
-REMARK 1 PMID 33507980
-REMARK 1 DOI https://doi.org/10.1371/journal.pcbi.1008667
-REMARK 1
-REMARK 1 REFERENCE 4
-REMARK 1 AUTH G.STUDER,C.REMPFER,A.WATERHOUSE,R.GUMIENNY,J.HAAS,T.SCHWEDE
-REMARK 1 TITL QMEANDISCO - DISTANCE CONSTRAINTS APPLIED ON MODEL QUALITY
-REMARK 1 TITL 2 ESTIMATION
-REMARK 1 REF BIOINFORMATICS V. 36 2020
-REMARK 1 REFN ISSN
-REMARK 1 PMID 31697312
-REMARK 1 DOI https://doi.org/10.1093/bioinformatics/btz828
-REMARK 1
-REMARK 1 REFERENCE 5
-REMARK 1 AUTH P.BENKERT,M.BIASINI,T.SCHWEDE
-REMARK 1 TITL TOWARD THE ESTIMATION OF THE ABSOLUTE QUALITY OF INDIVIDUAL
-REMARK 1 TITL 2 PROTEIN STRUCTURE MODELS
-REMARK 1 REF BIOINFORMATICS V. 27 2011
-REMARK 1 REFN ISSN 1367-4803
-REMARK 1 PMID 21134891
-REMARK 1 DOI 10.1093/bioinformatics/btq662
-REMARK 1
-REMARK 1 REFERENCE 6
-REMARK 1 AUTH M.BERTONI,F.KIEFER,M.BIASINI,L.BORDOLI,T.SCHWEDE
-REMARK 1 TITL MODELING PROTEIN QUATERNARY STRUCTURE OF HOMO- AND
-REMARK 1 TITL 2 HETERO-OLIGOMERS BEYOND BINARY INTERACTIONS BY HOMOLOGY
-REMARK 1 REF SCI.REP. V. 7 2017
-REMARK 1 REFN ISSN
-REMARK 1 PMID 28874689
-REMARK 1 DOI 10.1038/s41598-017-09654-8
-REMARK 1
-REMARK 1 DISCLAIMER
-REMARK 1 The SWISS-MODEL SERVER produces theoretical models for proteins.
-REMARK 1 The results of any theoretical modelling procedure is
-REMARK 1 NON-EXPERIMENTAL and MUST be considered with care. These models may
-REMARK 1 contain significant errors. This is especially true for automated
-REMARK 1 modeling since there is no human intervention during model
-REMARK 1 building. Please read the header section and the logfile carefully
-REMARK 1 to know what templates and alignments were used during the model
-REMARK 1 building process. All information by the SWISS-MODEL SERVER is
-REMARK 1 provided "AS-IS", without any warranty, expressed or implied.
-REMARK 2
-REMARK 2 COPYRIGHT NOTICE
-REMARK 2 This SWISS-MODEL protein model is copyright. It is produced by the
-REMARK 2 SWISS-MODEL server, developed by the Computational Structural
-REMARK 2 Biology Group at the SIB Swiss Institute of Bioinformatics at the
-REMARK 2 Biozentrum, University of Basel (https://swissmodel.expasy.org). This
-REMARK 2 model is licensed under the CC BY-SA 4.0 Creative Commons
-REMARK 2 Attribution-ShareAlike 4.0 International License
-REMARK 2 (https://creativecommons.org/licenses/by-sa/4.0/legalcode), i.e. you
-REMARK 2 can copy and redistribute the model in any medium or format,
-REMARK 2 transform and build upon the model for any purpose, even
-REMARK 2 commercially, under the following terms:
-REMARK 2 Attribution - You must give appropriate credit, provide a link to
-REMARK 2 the license, and indicate if changes were made. You may do so in any
-REMARK 2 reasonable manner, but not in any way that suggests the licensor
-REMARK 2 endorses you or your use. When you publish, patent or distribute
-REMARK 2 results that were fully or partially based on the model, please cite
-REMARK 2 the corresponding papers mentioned under JRNL.
-REMARK 2 ShareAlike - If you remix, transform, or build upon the material,
-REMARK 2 you must distribute your contributions under the same license as the
-REMARK 2 original.
-REMARK 2 No additional restrictions - you may not apply legal terms or
-REMARK 2 technological measures that legally restrict others from doing
-REMARK 2 anything the license permits.
-REMARK 2 Find a human-readable summary of (and not a substitute for) the
-REMARK 2 CC BY-SA 4.0 license at this link:
-REMARK 2 https://creativecommons.org/licenses/by-sa/4.0/
-REMARK 3
-REMARK 3 MODEL INFORMATION
-REMARK 3 ENGIN PROMOD3
-REMARK 3 VERSN 3.2.1
-REMARK 3 OSTAT monomer
-REMARK 3 OSRSN MONOMER (USER)
-REMARK 3 QSPRD NA
-REMARK 3 GMQE 0.71
-REMARK 3 QMNV 4.3.0
-REMARK 3 QMNDG 0.75
-REMARK 3 MODT FALSE
-REMARK 3
-REMARK 3 MODEL LIGAND 1
-REMARK 3 NAME GDP
-REMARK 3 BIND A.25
-REMARK 3 BIND 2 A.26
-REMARK 3 BIND 3 A.27
-REMARK 3 BIND 4 A.28
-REMARK 3 BIND 5 A.29
-REMARK 3 BIND 6 A.30
-REMARK 3 BIND 7 A.31
-REMARK 3 BIND 8 A.32
-REMARK 3 BIND 9 A.126
-REMARK 3 BIND 10 A.127
-REMARK 3 BIND 11 A.129
-REMARK 3 BIND 12 A.130
-REMARK 3 BIND 13 A.159
-REMARK 3 BIND 14 A.160
-REMARK 3 BIND 15 A.161
-REMARK 3 BIND 16 _.2
-REMARK 3
-REMARK 3 TEMPLATE 1
-REMARK 3 PDBID 1s9d
-REMARK 3 CHAIN A
-REMARK 3 MMCIF A
-REMARK 3 PDBV 2022-12-09
-REMARK 3 SMTLE 1s9d.1.A
-REMARK 3 SMTLV 2022-12-14
-REMARK 3 MTHD X-RAY DIFFRACTION 1.80 A
-REMARK 3 FOUND HHblits
-REMARK 3 GMQE 0.70
-REMARK 3 SIM 0.61
-REMARK 3 SID 100.00
-REMARK 3 OSTAT hetero-1-1-mer
-REMARK 3 LIGND MG
-REMARK 3 LIGND 2 GDP
-REMARK 3 LIGND 3 AFB
-REMARK 3 ALN A TRG MGNIFANLFKGLFGKKEMRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEY
-REMARK 3 ALN A TRG KNISFTVWDVGGQDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDEL
-REMARK 3 ALN A TRG RDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLS
-REMARK 3 ALN A TRG NQLRNQK
-REMARK 3 ALN A TPL -----------------MRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEY
-REMARK 3 ALN A TPL KNISFTVWDVGGQDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDEL
-REMARK 3 ALN A TPL RDAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLYEGLDWLS
-REMARK 3 ALN A TPL NQLRNQ-
-REMARK 3 ALN A OFF 0
-ATOM 1 N MET A 18 29.469 17.312 38.049 1.00 0.43 N
-ATOM 2 CA MET A 18 28.793 17.988 36.893 1.00 0.43 C
-ATOM 3 C MET A 18 29.156 19.439 36.820 1.00 0.43 C
-ATOM 4 O MET A 18 29.494 19.908 35.742 1.00 0.43 O
-ATOM 5 CB MET A 18 27.241 17.800 36.839 1.00 0.43 C
-ATOM 6 CG MET A 18 26.728 16.402 36.415 1.00 0.43 C
-ATOM 7 SD MET A 18 27.586 15.644 34.990 1.00 0.43 S
-ATOM 8 CE MET A 18 27.122 16.776 33.653 1.00 0.43 C
-ATOM 9 N ARG A 19 29.206 20.193 37.941 1.00 0.61 N
-ATOM 10 CA ARG A 19 29.777 21.529 37.924 1.00 0.61 C
-ATOM 11 C ARG A 19 31.234 21.495 37.501 1.00 0.61 C
-ATOM 12 O ARG A 19 31.699 22.317 36.722 1.00 0.61 O
-ATOM 13 CB ARG A 19 29.643 22.201 39.301 1.00 0.61 C
-ATOM 14 CG ARG A 19 30.057 23.683 39.277 1.00 0.61 C
-ATOM 15 CD ARG A 19 29.476 24.432 40.470 1.00 0.61 C
-ATOM 16 NE ARG A 19 30.142 25.771 40.545 1.00 0.61 N
-ATOM 17 CZ ARG A 19 30.407 26.433 41.681 1.00 0.61 C
-ATOM 18 NH1 ARG A 19 30.175 25.905 42.871 1.00 0.61 N
-ATOM 19 NH2 ARG A 19 30.969 27.635 41.579 1.00 0.61 N
-ATOM 20 N ILE A 20 31.943 20.454 37.971 1.00 0.79 N
-ATOM 21 CA ILE A 20 33.220 20.068 37.429 1.00 0.79 C
-ATOM 22 C ILE A 20 33.029 18.779 36.665 1.00 0.79 C
-ATOM 23 O ILE A 20 32.361 17.843 37.123 1.00 0.79 O
-ATOM 24 CB ILE A 20 34.273 19.905 38.514 1.00 0.79 C
-ATOM 25 CG1 ILE A 20 34.388 21.208 39.332 1.00 0.79 C
-ATOM 26 CG2 ILE A 20 35.643 19.530 37.906 1.00 0.79 C
-ATOM 27 CD1 ILE A 20 34.789 22.410 38.480 1.00 0.79 C
-ATOM 28 N LEU A 21 33.611 18.718 35.455 1.00 0.79 N
-ATOM 29 CA LEU A 21 33.740 17.493 34.703 1.00 0.79 C
-ATOM 30 C LEU A 21 35.178 17.061 34.722 1.00 0.79 C
-ATOM 31 O LEU A 21 36.092 17.877 34.698 1.00 0.79 O
-ATOM 32 CB LEU A 21 33.315 17.630 33.230 1.00 0.79 C
-ATOM 33 CG LEU A 21 31.838 18.001 33.053 1.00 0.79 C
-ATOM 34 CD1 LEU A 21 31.587 18.303 31.573 1.00 0.79 C
-ATOM 35 CD2 LEU A 21 30.886 16.904 33.560 1.00 0.79 C
-ATOM 36 N MET A 22 35.410 15.745 34.768 1.00 0.83 N
-ATOM 37 CA MET A 22 36.730 15.188 34.626 1.00 0.83 C
-ATOM 38 C MET A 22 36.771 14.320 33.394 1.00 0.83 C
-ATOM 39 O MET A 22 35.950 13.421 33.221 1.00 0.83 O
-ATOM 40 CB MET A 22 37.101 14.336 35.850 1.00 0.83 C
-ATOM 41 CG MET A 22 38.482 13.668 35.732 1.00 0.83 C
-ATOM 42 SD MET A 22 38.928 12.707 37.199 1.00 0.83 S
-ATOM 43 CE MET A 22 39.562 14.164 38.065 1.00 0.83 C
-ATOM 44 N VAL A 23 37.737 14.556 32.496 1.00 0.85 N
-ATOM 45 CA VAL A 23 37.842 13.800 31.269 1.00 0.85 C
-ATOM 46 C VAL A 23 39.278 13.364 31.100 1.00 0.85 C
-ATOM 47 O VAL A 23 40.193 13.830 31.780 1.00 0.85 O
-ATOM 48 CB VAL A 23 37.381 14.586 30.043 1.00 0.85 C
-ATOM 49 CG1 VAL A 23 35.974 15.167 30.278 1.00 0.85 C
-ATOM 50 CG2 VAL A 23 38.384 15.705 29.730 1.00 0.85 C
-ATOM 51 N GLY A 24 39.536 12.409 30.200 1.00 0.91 N
-ATOM 52 CA GLY A 24 40.886 11.931 29.993 1.00 0.91 C
-ATOM 53 C GLY A 24 40.768 10.587 29.385 1.00 0.91 C
-ATOM 54 O GLY A 24 39.793 9.886 29.657 1.00 0.91 O
-ATOM 55 N LEU A 25 41.744 10.163 28.570 1.00 0.86 N
-ATOM 56 CA LEU A 25 41.792 8.829 27.988 1.00 0.86 C
-ATOM 57 C LEU A 25 41.654 7.700 29.011 1.00 0.86 C
-ATOM 58 O LEU A 25 41.908 7.871 30.210 1.00 0.86 O
-ATOM 59 CB LEU A 25 43.097 8.591 27.178 1.00 0.86 C
-ATOM 60 CG LEU A 25 43.413 9.621 26.068 1.00 0.86 C
-ATOM 61 CD1 LEU A 25 44.672 9.174 25.303 1.00 0.86 C
-ATOM 62 CD2 LEU A 25 42.248 9.819 25.081 1.00 0.86 C
-ATOM 63 N ASP A 26 41.236 6.494 28.575 1.00 0.78 N
-ATOM 64 CA ASP A 26 41.407 5.265 29.332 1.00 0.78 C
-ATOM 65 C ASP A 26 42.793 5.100 29.902 1.00 0.78 C
-ATOM 66 O ASP A 26 43.784 5.315 29.201 1.00 0.78 O
-ATOM 67 CB ASP A 26 41.135 4.023 28.464 1.00 0.78 C
-ATOM 68 CG ASP A 26 39.664 3.992 28.126 1.00 0.78 C
-ATOM 69 OD1 ASP A 26 38.901 4.714 28.816 1.00 0.78 O
-ATOM 70 OD2 ASP A 26 39.320 3.268 27.167 1.00 0.78 O
-ATOM 71 N ALA A 27 42.851 4.765 31.205 1.00 0.85 N
-ATOM 72 CA ALA A 27 44.061 4.517 31.955 1.00 0.85 C
-ATOM 73 C ALA A 27 44.818 5.763 32.418 1.00 0.85 C
-ATOM 74 O ALA A 27 45.847 5.635 33.072 1.00 0.85 O
-ATOM 75 CB ALA A 27 44.995 3.517 31.237 1.00 0.85 C
-ATOM 76 N ALA A 28 44.292 6.996 32.197 1.00 0.91 N
-ATOM 77 CA ALA A 28 44.919 8.227 32.658 1.00 0.91 C
-ATOM 78 C ALA A 28 44.985 8.367 34.180 1.00 0.91 C
-ATOM 79 O ALA A 28 45.908 8.946 34.739 1.00 0.91 O
-ATOM 80 CB ALA A 28 44.218 9.450 32.036 1.00 0.91 C
-ATOM 81 N GLY A 29 43.987 7.781 34.879 1.00 0.90 N
-ATOM 82 CA GLY A 29 43.902 7.769 36.341 1.00 0.90 C
-ATOM 83 C GLY A 29 42.710 8.473 36.921 1.00 0.90 C
-ATOM 84 O GLY A 29 42.728 8.814 38.107 1.00 0.90 O
-ATOM 85 N LYS A 30 41.632 8.699 36.151 1.00 0.82 N
-ATOM 86 CA LYS A 30 40.434 9.406 36.588 1.00 0.82 C
-ATOM 87 C LYS A 30 39.706 8.752 37.754 1.00 0.82 C
-ATOM 88 O LYS A 30 39.407 9.392 38.760 1.00 0.82 O
-ATOM 89 CB LYS A 30 39.416 9.495 35.425 1.00 0.82 C
-ATOM 90 CG LYS A 30 39.989 10.100 34.140 1.00 0.82 C
-ATOM 91 CD LYS A 30 38.922 10.224 33.038 1.00 0.82 C
-ATOM 92 CE LYS A 30 38.365 8.923 32.428 1.00 0.82 C
-ATOM 93 NZ LYS A 30 39.432 8.144 31.770 1.00 0.82 N
-ATOM 94 N THR A 31 39.474 7.422 37.648 1.00 0.79 N
-ATOM 95 CA THR A 31 38.853 6.569 38.657 1.00 0.79 C
-ATOM 96 C THR A 31 39.646 6.598 39.954 1.00 0.79 C
-ATOM 97 O THR A 31 39.114 6.760 41.057 1.00 0.79 O
-ATOM 98 CB THR A 31 38.800 5.099 38.207 1.00 0.79 C
-ATOM 99 OG1 THR A 31 38.170 4.899 36.952 1.00 0.79 O
-ATOM 100 CG2 THR A 31 38.041 4.246 39.213 1.00 0.79 C
-ATOM 101 N THR A 32 40.984 6.499 39.841 1.00 0.82 N
-ATOM 102 CA THR A 32 41.945 6.576 40.935 1.00 0.82 C
-ATOM 103 C THR A 32 41.922 7.904 41.671 1.00 0.82 C
-ATOM 104 O THR A 32 41.969 7.942 42.903 1.00 0.82 O
-ATOM 105 CB THR A 32 43.372 6.359 40.454 1.00 0.82 C
-ATOM 106 OG1 THR A 32 43.461 5.135 39.743 1.00 0.82 O
-ATOM 107 CG2 THR A 32 44.359 6.279 41.630 1.00 0.82 C
-ATOM 108 N ILE A 33 41.834 9.041 40.939 1.00 0.84 N
-ATOM 109 CA ILE A 33 41.654 10.373 41.512 1.00 0.84 C
-ATOM 110 C ILE A 33 40.338 10.497 42.242 1.00 0.84 C
-ATOM 111 O ILE A 33 40.276 11.014 43.352 1.00 0.84 O
-ATOM 112 CB ILE A 33 41.710 11.478 40.461 1.00 0.84 C
-ATOM 113 CG1 ILE A 33 43.139 11.554 39.895 1.00 0.84 C
-ATOM 114 CG2 ILE A 33 41.297 12.849 41.058 1.00 0.84 C
-ATOM 115 CD1 ILE A 33 43.253 12.389 38.617 1.00 0.84 C
-ATOM 116 N LEU A 34 39.239 9.987 41.661 1.00 0.75 N
-ATOM 117 CA LEU A 34 37.941 9.998 42.306 1.00 0.75 C
-ATOM 118 C LEU A 34 37.892 9.247 43.620 1.00 0.75 C
-ATOM 119 O LEU A 34 37.278 9.727 44.569 1.00 0.75 O
-ATOM 120 CB LEU A 34 36.843 9.454 41.358 1.00 0.75 C
-ATOM 121 CG LEU A 34 35.997 10.497 40.575 1.00 0.75 C
-ATOM 122 CD1 LEU A 34 34.511 10.273 40.920 1.00 0.75 C
-ATOM 123 CD2 LEU A 34 36.362 11.981 40.802 1.00 0.75 C
-ATOM 124 N TYR A 35 38.552 8.088 43.764 1.00 0.72 N
-ATOM 125 CA TYR A 35 38.666 7.405 45.049 1.00 0.72 C
-ATOM 126 C TYR A 35 39.383 8.189 46.125 1.00 0.72 C
-ATOM 127 O TYR A 35 39.067 8.059 47.307 1.00 0.72 O
-ATOM 128 CB TYR A 35 39.340 6.025 44.918 1.00 0.72 C
-ATOM 129 CG TYR A 35 38.349 5.050 44.362 1.00 0.72 C
-ATOM 130 CD1 TYR A 35 37.142 4.790 45.038 1.00 0.72 C
-ATOM 131 CD2 TYR A 35 38.618 4.371 43.168 1.00 0.72 C
-ATOM 132 CE1 TYR A 35 36.213 3.886 44.510 1.00 0.72 C
-ATOM 133 CE2 TYR A 35 37.694 3.453 42.649 1.00 0.72 C
-ATOM 134 CZ TYR A 35 36.484 3.229 43.311 1.00 0.72 C
-ATOM 135 OH TYR A 35 35.514 2.362 42.781 1.00 0.72 O
-ATOM 136 N LYS A 36 40.342 9.050 45.754 1.00 0.73 N
-ATOM 137 CA LYS A 36 40.904 10.027 46.664 1.00 0.73 C
-ATOM 138 C LYS A 36 39.872 11.047 47.126 1.00 0.73 C
-ATOM 139 O LYS A 36 39.861 11.426 48.296 1.00 0.73 O
-ATOM 140 CB LYS A 36 42.119 10.739 46.027 1.00 0.73 C
-ATOM 141 CG LYS A 36 43.302 9.789 45.800 1.00 0.73 C
-ATOM 142 CD LYS A 36 44.130 9.642 47.088 1.00 0.73 C
-ATOM 143 CE LYS A 36 45.330 8.702 46.980 1.00 0.73 C
-ATOM 144 NZ LYS A 36 44.896 7.354 46.575 1.00 0.73 N
-ATOM 145 N LEU A 37 38.963 11.502 46.243 1.00 0.67 N
-ATOM 146 CA LEU A 37 37.932 12.469 46.591 1.00 0.67 C
-ATOM 147 C LEU A 37 36.732 11.896 47.318 1.00 0.67 C
-ATOM 148 O LEU A 37 36.081 12.611 48.075 1.00 0.67 O
-ATOM 149 CB LEU A 37 37.421 13.209 45.339 1.00 0.67 C
-ATOM 150 CG LEU A 37 38.542 13.833 44.485 1.00 0.67 C
-ATOM 151 CD1 LEU A 37 37.939 14.703 43.367 1.00 0.67 C
-ATOM 152 CD2 LEU A 37 39.558 14.628 45.332 1.00 0.67 C
-ATOM 153 N LYS A 38 36.478 10.581 47.171 1.00 0.63 N
-ATOM 154 CA LYS A 38 35.460 9.820 47.881 1.00 0.63 C
-ATOM 155 C LYS A 38 35.945 9.417 49.273 1.00 0.63 C
-ATOM 156 O LYS A 38 35.384 8.540 49.927 1.00 0.63 O
-ATOM 157 CB LYS A 38 35.156 8.495 47.126 1.00 0.63 C
-ATOM 158 CG LYS A 38 34.443 8.685 45.782 1.00 0.63 C
-ATOM 159 CD LYS A 38 34.185 7.338 45.090 1.00 0.63 C
-ATOM 160 CE LYS A 38 33.495 7.494 43.733 1.00 0.63 C
-ATOM 161 NZ LYS A 38 33.273 6.170 43.103 1.00 0.63 N
-ATOM 162 N LEU A 39 37.032 10.048 49.766 1.00 0.61 N
-ATOM 163 CA LEU A 39 37.558 9.867 51.099 1.00 0.61 C
-ATOM 164 C LEU A 39 36.555 10.192 52.197 1.00 0.61 C
-ATOM 165 O LEU A 39 36.019 11.290 52.291 1.00 0.61 O
-ATOM 166 CB LEU A 39 38.813 10.744 51.321 1.00 0.61 C
-ATOM 167 CG LEU A 39 39.545 10.505 52.658 1.00 0.61 C
-ATOM 168 CD1 LEU A 39 40.151 9.092 52.727 1.00 0.61 C
-ATOM 169 CD2 LEU A 39 40.633 11.570 52.860 1.00 0.61 C
-ATOM 170 N GLY A 40 36.288 9.212 53.085 1.00 0.47 N
-ATOM 171 CA GLY A 40 35.340 9.365 54.182 1.00 0.47 C
-ATOM 172 C GLY A 40 33.888 9.197 53.806 1.00 0.47 C
-ATOM 173 O GLY A 40 33.024 9.254 54.678 1.00 0.47 O
-ATOM 174 N GLU A 41 33.578 8.947 52.522 1.00 0.46 N
-ATOM 175 CA GLU A 41 32.220 8.804 52.046 1.00 0.46 C
-ATOM 176 C GLU A 41 31.824 7.349 51.908 1.00 0.46 C
-ATOM 177 O GLU A 41 32.604 6.482 51.525 1.00 0.46 O
-ATOM 178 CB GLU A 41 32.020 9.509 50.700 1.00 0.46 C
-ATOM 179 CG GLU A 41 32.235 11.033 50.770 1.00 0.46 C
-ATOM 180 CD GLU A 41 31.956 11.629 49.401 1.00 0.46 C
-ATOM 181 OE1 GLU A 41 31.708 10.838 48.449 1.00 0.46 O
-ATOM 182 OE2 GLU A 41 31.948 12.878 49.306 1.00 0.46 O
-ATOM 183 N ILE A 42 30.566 7.036 52.273 1.00 0.42 N
-ATOM 184 CA ILE A 42 30.077 5.673 52.347 1.00 0.42 C
-ATOM 185 C ILE A 42 28.751 5.651 51.628 1.00 0.42 C
-ATOM 186 O ILE A 42 27.858 6.434 51.943 1.00 0.42 O
-ATOM 187 CB ILE A 42 29.902 5.207 53.793 1.00 0.42 C
-ATOM 188 CG1 ILE A 42 31.270 5.225 54.519 1.00 0.42 C
-ATOM 189 CG2 ILE A 42 29.249 3.803 53.824 1.00 0.42 C
-ATOM 190 CD1 ILE A 42 31.163 4.941 56.021 1.00 0.42 C
-ATOM 191 N VAL A 43 28.592 4.766 50.623 1.00 0.42 N
-ATOM 192 CA VAL A 43 27.427 4.771 49.763 1.00 0.42 C
-ATOM 193 C VAL A 43 26.965 3.349 49.527 1.00 0.42 C
-ATOM 194 O VAL A 43 27.741 2.399 49.563 1.00 0.42 O
-ATOM 195 CB VAL A 43 27.684 5.456 48.408 1.00 0.42 C
-ATOM 196 CG1 VAL A 43 28.002 6.950 48.638 1.00 0.42 C
-ATOM 197 CG2 VAL A 43 28.830 4.775 47.624 1.00 0.42 C
-ATOM 198 N THR A 44 25.647 3.183 49.286 1.00 0.41 N
-ATOM 199 CA THR A 44 25.061 1.991 48.686 1.00 0.41 C
-ATOM 200 C THR A 44 25.259 2.030 47.186 1.00 0.41 C
-ATOM 201 O THR A 44 25.530 3.081 46.611 1.00 0.41 O
-ATOM 202 CB THR A 44 23.554 1.837 48.932 1.00 0.41 C
-ATOM 203 OG1 THR A 44 22.815 2.953 48.457 1.00 0.41 O
-ATOM 204 CG2 THR A 44 23.275 1.781 50.434 1.00 0.41 C
-ATOM 205 N THR A 45 25.115 0.879 46.507 1.00 0.43 N
-ATOM 206 CA THR A 45 25.294 0.813 45.062 1.00 0.43 C
-ATOM 207 C THR A 45 24.246 -0.161 44.583 1.00 0.43 C
-ATOM 208 O THR A 45 24.126 -1.239 45.141 1.00 0.43 O
-ATOM 209 CB THR A 45 26.684 0.317 44.653 1.00 0.43 C
-ATOM 210 OG1 THR A 45 27.671 1.250 45.059 1.00 0.43 O
-ATOM 211 CG2 THR A 45 26.843 0.205 43.132 1.00 0.43 C
-ATOM 212 N ILE A 46 23.426 0.196 43.560 1.00 0.41 N
-ATOM 213 CA ILE A 46 22.350 -0.665 43.086 1.00 0.41 C
-ATOM 214 C ILE A 46 22.582 -0.912 41.600 1.00 0.41 C
-ATOM 215 O ILE A 46 23.212 -0.062 40.972 1.00 0.41 O
-ATOM 216 CB ILE A 46 20.936 -0.128 43.379 1.00 0.41 C
-ATOM 217 CG1 ILE A 46 20.457 1.075 42.525 1.00 0.41 C
-ATOM 218 CG2 ILE A 46 20.838 0.197 44.889 1.00 0.41 C
-ATOM 219 CD1 ILE A 46 18.932 1.057 42.325 1.00 0.41 C
-ATOM 220 N PRO A 47 22.186 -2.023 40.973 1.00 0.43 N
-ATOM 221 CA PRO A 47 22.452 -2.243 39.557 1.00 0.43 C
-ATOM 222 C PRO A 47 21.569 -1.397 38.664 1.00 0.43 C
-ATOM 223 O PRO A 47 20.354 -1.376 38.828 1.00 0.43 O
-ATOM 224 CB PRO A 47 22.166 -3.744 39.335 1.00 0.43 C
-ATOM 225 CG PRO A 47 21.253 -4.163 40.499 1.00 0.43 C
-ATOM 226 CD PRO A 47 21.605 -3.190 41.626 1.00 0.43 C
-ATOM 227 N THR A 48 22.183 -0.761 37.653 1.00 0.58 N
-ATOM 228 CA THR A 48 21.481 0.059 36.688 1.00 0.58 C
-ATOM 229 C THR A 48 22.094 -0.281 35.360 1.00 0.58 C
-ATOM 230 O THR A 48 23.311 -0.233 35.203 1.00 0.58 O
-ATOM 231 CB THR A 48 21.638 1.564 36.907 1.00 0.58 C
-ATOM 232 OG1 THR A 48 21.188 1.927 38.201 1.00 0.58 O
-ATOM 233 CG2 THR A 48 20.756 2.357 35.934 1.00 0.58 C
-ATOM 234 N ILE A 49 21.279 -0.660 34.356 1.00 0.42 N
-ATOM 235 CA ILE A 49 21.736 -0.789 32.978 1.00 0.42 C
-ATOM 236 C ILE A 49 22.113 0.566 32.408 1.00 0.42 C
-ATOM 237 O ILE A 49 21.330 1.514 32.460 1.00 0.42 O
-ATOM 238 CB ILE A 49 20.688 -1.455 32.082 1.00 0.42 C
-ATOM 239 CG1 ILE A 49 20.366 -2.893 32.572 1.00 0.42 C
-ATOM 240 CG2 ILE A 49 21.097 -1.454 30.586 1.00 0.42 C
-ATOM 241 CD1 ILE A 49 21.591 -3.800 32.795 1.00 0.42 C
-ATOM 242 N GLY A 50 23.328 0.694 31.840 1.00 0.38 N
-ATOM 243 CA GLY A 50 23.772 1.940 31.251 1.00 0.38 C
-ATOM 244 C GLY A 50 25.200 2.226 31.584 1.00 0.38 C
-ATOM 245 O GLY A 50 25.997 1.329 31.841 1.00 0.38 O
-ATOM 246 N PHE A 51 25.552 3.519 31.525 1.00 0.34 N
-ATOM 247 CA PHE A 51 26.876 4.055 31.761 1.00 0.34 C
-ATOM 248 C PHE A 51 27.344 3.916 33.203 1.00 0.34 C
-ATOM 249 O PHE A 51 26.582 4.061 34.155 1.00 0.34 O
-ATOM 250 CB PHE A 51 26.969 5.543 31.309 1.00 0.34 C
-ATOM 251 CG PHE A 51 26.582 5.676 29.855 1.00 0.34 C
-ATOM 252 CD1 PHE A 51 27.552 5.558 28.847 1.00 0.34 C
-ATOM 253 CD2 PHE A 51 25.246 5.906 29.477 1.00 0.34 C
-ATOM 254 CE1 PHE A 51 27.198 5.652 27.494 1.00 0.34 C
-ATOM 255 CE2 PHE A 51 24.886 5.995 28.126 1.00 0.34 C
-ATOM 256 CZ PHE A 51 25.864 5.874 27.134 1.00 0.34 C
-ATOM 257 N ASN A 52 28.654 3.665 33.396 1.00 0.46 N
-ATOM 258 CA ASN A 52 29.264 3.589 34.705 1.00 0.46 C
-ATOM 259 C ASN A 52 29.475 5.014 35.225 1.00 0.46 C
-ATOM 260 O ASN A 52 30.536 5.609 35.055 1.00 0.46 O
-ATOM 261 CB ASN A 52 30.576 2.764 34.578 1.00 0.46 C
-ATOM 262 CG ASN A 52 31.309 2.653 35.908 1.00 0.46 C
-ATOM 263 OD1 ASN A 52 30.716 2.302 36.932 1.00 0.46 O
-ATOM 264 ND2 ASN A 52 32.617 2.979 35.912 1.00 0.46 N
-ATOM 265 N VAL A 53 28.436 5.623 35.825 1.00 0.50 N
-ATOM 266 CA VAL A 53 28.495 6.954 36.402 1.00 0.50 C
-ATOM 267 C VAL A 53 29.421 7.036 37.609 1.00 0.50 C
-ATOM 268 O VAL A 53 29.195 6.409 38.649 1.00 0.50 O
-ATOM 269 CB VAL A 53 27.101 7.470 36.769 1.00 0.50 C
-ATOM 270 CG1 VAL A 53 27.173 8.856 37.451 1.00 0.50 C
-ATOM 271 CG2 VAL A 53 26.248 7.552 35.481 1.00 0.50 C
-ATOM 272 N GLU A 54 30.478 7.862 37.526 1.00 0.63 N
-ATOM 273 CA GLU A 54 31.358 8.120 38.635 1.00 0.63 C
-ATOM 274 C GLU A 54 31.230 9.579 38.973 1.00 0.63 C
-ATOM 275 O GLU A 54 31.532 10.468 38.176 1.00 0.63 O
-ATOM 276 CB GLU A 54 32.821 7.802 38.294 1.00 0.63 C
-ATOM 277 CG GLU A 54 33.034 6.329 37.897 1.00 0.63 C
-ATOM 278 CD GLU A 54 34.481 6.114 37.488 1.00 0.63 C
-ATOM 279 OE1 GLU A 54 34.906 6.689 36.456 1.00 0.63 O
-ATOM 280 OE2 GLU A 54 35.193 5.386 38.229 1.00 0.63 O
-ATOM 281 N THR A 55 30.738 9.871 40.183 1.00 0.69 N
-ATOM 282 CA THR A 55 30.507 11.236 40.598 1.00 0.69 C
-ATOM 283 C THR A 55 30.711 11.299 42.084 1.00 0.69 C
-ATOM 284 O THR A 55 30.615 10.288 42.769 1.00 0.69 O
-ATOM 285 CB THR A 55 29.123 11.756 40.190 1.00 0.69 C
-ATOM 286 OG1 THR A 55 28.981 13.149 40.411 1.00 0.69 O
-ATOM 287 CG2 THR A 55 27.967 11.050 40.924 1.00 0.69 C
-ATOM 288 N VAL A 56 31.071 12.495 42.581 1.00 0.69 N
-ATOM 289 CA VAL A 56 31.308 12.743 43.984 1.00 0.69 C
-ATOM 290 C VAL A 56 31.038 14.214 44.250 1.00 0.69 C
-ATOM 291 O VAL A 56 31.193 15.053 43.375 1.00 0.69 O
-ATOM 292 CB VAL A 56 32.739 12.365 44.381 1.00 0.69 C
-ATOM 293 CG1 VAL A 56 33.818 13.303 43.789 1.00 0.69 C
-ATOM 294 CG2 VAL A 56 32.849 12.263 45.907 1.00 0.69 C
-ATOM 295 N GLU A 57 30.632 14.543 45.497 1.00 0.64 N
-ATOM 296 CA GLU A 57 30.592 15.901 45.985 1.00 0.64 C
-ATOM 297 C GLU A 57 31.896 16.141 46.698 1.00 0.64 C
-ATOM 298 O GLU A 57 32.227 15.482 47.668 1.00 0.64 O
-ATOM 299 CB GLU A 57 29.488 16.104 47.050 1.00 0.64 C
-ATOM 300 CG GLU A 57 28.056 15.887 46.515 1.00 0.64 C
-ATOM 301 CD GLU A 57 27.646 17.036 45.603 1.00 0.64 C
-ATOM 302 OE1 GLU A 57 27.583 18.183 46.117 1.00 0.64 O
-ATOM 303 OE2 GLU A 57 27.416 16.800 44.386 1.00 0.64 O
-ATOM 304 N TYR A 58 32.700 17.115 46.268 1.00 0.59 N
-ATOM 305 CA TYR A 58 33.915 17.399 46.987 1.00 0.59 C
-ATOM 306 C TYR A 58 33.854 18.871 47.277 1.00 0.59 C
-ATOM 307 O TYR A 58 33.812 19.688 46.369 1.00 0.59 O
-ATOM 308 CB TYR A 58 35.155 17.004 46.147 1.00 0.59 C
-ATOM 309 CG TYR A 58 36.441 17.335 46.834 1.00 0.59 C
-ATOM 310 CD1 TYR A 58 36.905 16.521 47.874 1.00 0.59 C
-ATOM 311 CD2 TYR A 58 37.177 18.473 46.465 1.00 0.59 C
-ATOM 312 CE1 TYR A 58 38.089 16.845 48.546 1.00 0.59 C
-ATOM 313 CE2 TYR A 58 38.368 18.793 47.128 1.00 0.59 C
-ATOM 314 CZ TYR A 58 38.806 17.986 48.181 1.00 0.59 C
-ATOM 315 OH TYR A 58 39.918 18.361 48.948 1.00 0.59 O
-ATOM 316 N LYS A 59 33.819 19.248 48.579 1.00 0.63 N
-ATOM 317 CA LYS A 59 33.836 20.645 48.992 1.00 0.63 C
-ATOM 318 C LYS A 59 32.589 21.416 48.587 1.00 0.63 C
-ATOM 319 O LYS A 59 32.665 22.605 48.310 1.00 0.63 O
-ATOM 320 CB LYS A 59 35.132 21.333 48.472 1.00 0.63 C
-ATOM 321 CG LYS A 59 35.916 22.217 49.456 1.00 0.63 C
-ATOM 322 CD LYS A 59 37.426 21.969 49.273 1.00 0.63 C
-ATOM 323 CE LYS A 59 38.059 20.846 50.116 1.00 0.63 C
-ATOM 324 NZ LYS A 59 37.105 19.745 50.398 1.00 0.63 N
-ATOM 325 N ASN A 60 31.420 20.722 48.569 1.00 0.61 N
-ATOM 326 CA ASN A 60 30.143 21.249 48.121 1.00 0.61 C
-ATOM 327 C ASN A 60 30.111 21.521 46.608 1.00 0.61 C
-ATOM 328 O ASN A 60 29.412 22.413 46.127 1.00 0.61 O
-ATOM 329 CB ASN A 60 29.806 22.518 48.941 1.00 0.61 C
-ATOM 330 CG ASN A 60 28.326 22.799 49.018 1.00 0.61 C
-ATOM 331 OD1 ASN A 60 27.456 21.936 48.804 1.00 0.61 O
-ATOM 332 ND2 ASN A 60 27.988 24.042 49.391 1.00 0.61 N
-ATOM 333 N ILE A 61 30.903 20.778 45.807 1.00 0.69 N
-ATOM 334 CA ILE A 61 30.941 20.950 44.367 1.00 0.69 C
-ATOM 335 C ILE A 61 30.872 19.573 43.743 1.00 0.69 C
-ATOM 336 O ILE A 61 31.637 18.684 44.100 1.00 0.69 O
-ATOM 337 CB ILE A 61 32.209 21.670 43.882 1.00 0.69 C
-ATOM 338 CG1 ILE A 61 32.320 23.084 44.513 1.00 0.69 C
-ATOM 339 CG2 ILE A 61 32.241 21.739 42.333 1.00 0.69 C
-ATOM 340 CD1 ILE A 61 33.626 23.818 44.181 1.00 0.69 C
-ATOM 341 N SER A 62 29.941 19.373 42.777 1.00 0.74 N
-ATOM 342 CA SER A 62 29.813 18.110 42.056 1.00 0.74 C
-ATOM 343 C SER A 62 30.909 17.865 41.033 1.00 0.74 C
-ATOM 344 O SER A 62 31.069 18.613 40.065 1.00 0.74 O
-ATOM 345 CB SER A 62 28.417 17.832 41.402 1.00 0.74 C
-ATOM 346 OG SER A 62 28.065 18.626 40.258 1.00 0.74 O
-ATOM 347 N PHE A 63 31.653 16.756 41.178 1.00 0.72 N
-ATOM 348 CA PHE A 63 32.690 16.345 40.248 1.00 0.72 C
-ATOM 349 C PHE A 63 32.208 15.094 39.581 1.00 0.72 C
-ATOM 350 O PHE A 63 31.898 14.118 40.247 1.00 0.72 O
-ATOM 351 CB PHE A 63 34.019 15.934 40.922 1.00 0.72 C
-ATOM 352 CG PHE A 63 34.760 17.121 41.429 1.00 0.72 C
-ATOM 353 CD1 PHE A 63 35.891 17.587 40.748 1.00 0.72 C
-ATOM 354 CD2 PHE A 63 34.360 17.763 42.606 1.00 0.72 C
-ATOM 355 CE1 PHE A 63 36.620 18.666 41.257 1.00 0.72 C
-ATOM 356 CE2 PHE A 63 35.059 18.877 43.084 1.00 0.72 C
-ATOM 357 CZ PHE A 63 36.209 19.313 42.424 1.00 0.72 C
-ATOM 358 N THR A 64 32.141 15.090 38.241 1.00 0.76 N
-ATOM 359 CA THR A 64 31.621 13.935 37.510 1.00 0.76 C
-ATOM 360 C THR A 64 32.643 13.545 36.472 1.00 0.76 C
-ATOM 361 O THR A 64 33.083 14.385 35.695 1.00 0.76 O
-ATOM 362 CB THR A 64 30.316 14.193 36.749 1.00 0.76 C
-ATOM 363 OG1 THR A 64 29.254 14.601 37.594 1.00 0.76 O
-ATOM 364 CG2 THR A 64 29.767 12.931 36.082 1.00 0.76 C
-ATOM 365 N VAL A 65 33.048 12.257 36.400 1.00 0.74 N
-ATOM 366 CA VAL A 65 33.789 11.744 35.248 1.00 0.74 C
-ATOM 367 C VAL A 65 32.905 11.738 34.010 1.00 0.74 C
-ATOM 368 O VAL A 65 31.807 11.180 34.014 1.00 0.74 O
-ATOM 369 CB VAL A 65 34.374 10.347 35.476 1.00 0.74 C
-ATOM 370 CG1 VAL A 65 35.027 9.760 34.198 1.00 0.74 C
-ATOM 371 CG2 VAL A 65 35.419 10.421 36.608 1.00 0.74 C
-ATOM 372 N TRP A 66 33.350 12.370 32.909 1.00 0.50 N
-ATOM 373 CA TRP A 66 32.618 12.337 31.665 1.00 0.50 C
-ATOM 374 C TRP A 66 33.373 11.424 30.719 1.00 0.50 C
-ATOM 375 O TRP A 66 34.503 11.679 30.328 1.00 0.50 O
-ATOM 376 CB TRP A 66 32.399 13.756 31.080 1.00 0.50 C
-ATOM 377 CG TRP A 66 31.359 13.806 29.973 1.00 0.50 C
-ATOM 378 CD1 TRP A 66 31.550 13.644 28.630 1.00 0.50 C
-ATOM 379 CD2 TRP A 66 29.946 13.925 30.185 1.00 0.50 C
-ATOM 380 NE1 TRP A 66 30.341 13.669 27.982 1.00 0.50 N
-ATOM 381 CE2 TRP A 66 29.335 13.839 28.902 1.00 0.50 C
-ATOM 382 CE3 TRP A 66 29.174 14.072 31.333 1.00 0.50 C
-ATOM 383 CZ2 TRP A 66 27.958 13.914 28.779 1.00 0.50 C
-ATOM 384 CZ3 TRP A 66 27.783 14.141 31.196 1.00 0.50 C
-ATOM 385 CH2 TRP A 66 27.181 14.067 29.933 1.00 0.50 C
-ATOM 386 N ASP A 67 32.735 10.283 30.379 1.00 0.47 N
-ATOM 387 CA ASP A 67 33.302 9.294 29.507 1.00 0.47 C
-ATOM 388 C ASP A 67 33.157 9.760 28.053 1.00 0.47 C
-ATOM 389 O ASP A 67 32.068 9.937 27.518 1.00 0.47 O
-ATOM 390 CB ASP A 67 32.607 7.944 29.819 1.00 0.47 C
-ATOM 391 CG ASP A 67 33.246 6.775 29.092 1.00 0.47 C
-ATOM 392 OD1 ASP A 67 34.081 7.023 28.184 1.00 0.47 O
-ATOM 393 OD2 ASP A 67 32.878 5.627 29.441 1.00 0.47 O
-ATOM 394 N VAL A 68 34.300 9.998 27.387 1.00 0.55 N
-ATOM 395 CA VAL A 68 34.346 10.521 26.042 1.00 0.55 C
-ATOM 396 C VAL A 68 34.529 9.407 25.016 1.00 0.55 C
-ATOM 397 O VAL A 68 34.822 9.680 23.853 1.00 0.55 O
-ATOM 398 CB VAL A 68 35.450 11.560 25.904 1.00 0.55 C
-ATOM 399 CG1 VAL A 68 35.114 12.783 26.783 1.00 0.55 C
-ATOM 400 CG2 VAL A 68 36.832 10.976 26.263 1.00 0.55 C
-ATOM 401 N GLY A 69 34.346 8.118 25.403 1.00 0.40 N
-ATOM 402 CA GLY A 69 34.757 6.969 24.591 1.00 0.40 C
-ATOM 403 C GLY A 69 33.939 6.600 23.368 1.00 0.40 C
-ATOM 404 O GLY A 69 34.340 5.737 22.587 1.00 0.40 O
-ATOM 405 N GLY A 70 32.766 7.222 23.140 1.00 0.49 N
-ATOM 406 CA GLY A 70 31.971 7.001 21.929 1.00 0.49 C
-ATOM 407 C GLY A 70 32.469 7.705 20.682 1.00 0.49 C
-ATOM 408 O GLY A 70 33.405 8.497 20.695 1.00 0.49 O
-ATOM 409 N GLN A 71 31.778 7.468 19.547 1.00 0.51 N
-ATOM 410 CA GLN A 71 31.950 8.208 18.303 1.00 0.51 C
-ATOM 411 C GLN A 71 31.585 9.692 18.423 1.00 0.51 C
-ATOM 412 O GLN A 71 30.842 10.102 19.306 1.00 0.51 O
-ATOM 413 CB GLN A 71 31.052 7.617 17.180 1.00 0.51 C
-ATOM 414 CG GLN A 71 31.520 6.266 16.597 1.00 0.51 C
-ATOM 415 CD GLN A 71 30.476 5.758 15.609 1.00 0.51 C
-ATOM 416 OE1 GLN A 71 29.725 4.819 15.862 1.00 0.51 O
-ATOM 417 NE2 GLN A 71 30.382 6.410 14.429 1.00 0.51 N
-ATOM 418 N ASP A 72 32.039 10.529 17.460 1.00 0.60 N
-ATOM 419 CA ASP A 72 31.642 11.926 17.327 1.00 0.60 C
-ATOM 420 C ASP A 72 30.135 12.149 17.221 1.00 0.60 C
-ATOM 421 O ASP A 72 29.584 13.115 17.757 1.00 0.60 O
-ATOM 422 CB ASP A 72 32.308 12.523 16.060 1.00 0.60 C
-ATOM 423 CG ASP A 72 33.761 12.893 16.312 1.00 0.60 C
-ATOM 424 OD1 ASP A 72 34.243 12.731 17.462 1.00 0.60 O
-ATOM 425 OD2 ASP A 72 34.401 13.368 15.344 1.00 0.60 O
-ATOM 426 N LYS A 73 29.416 11.228 16.551 1.00 0.62 N
-ATOM 427 CA LYS A 73 28.006 11.320 16.221 1.00 0.62 C
-ATOM 428 C LYS A 73 27.056 11.472 17.404 1.00 0.62 C
-ATOM 429 O LYS A 73 25.976 12.021 17.262 1.00 0.62 O
-ATOM 430 CB LYS A 73 27.563 10.099 15.383 1.00 0.62 C
-ATOM 431 CG LYS A 73 28.254 10.054 14.012 1.00 0.62 C
-ATOM 432 CD LYS A 73 27.697 8.938 13.115 1.00 0.62 C
-ATOM 433 CE LYS A 73 28.469 8.810 11.797 1.00 0.62 C
-ATOM 434 NZ LYS A 73 27.869 7.763 10.937 1.00 0.62 N
-ATOM 435 N ILE A 74 27.446 10.981 18.602 1.00 0.59 N
-ATOM 436 CA ILE A 74 26.599 11.042 19.779 1.00 0.59 C
-ATOM 437 C ILE A 74 26.935 12.218 20.688 1.00 0.59 C
-ATOM 438 O ILE A 74 26.206 12.493 21.640 1.00 0.59 O
-ATOM 439 CB ILE A 74 26.618 9.719 20.546 1.00 0.59 C
-ATOM 440 CG1 ILE A 74 28.026 9.178 20.922 1.00 0.59 C
-ATOM 441 CG2 ILE A 74 25.853 8.689 19.678 1.00 0.59 C
-ATOM 442 CD1 ILE A 74 28.730 9.891 22.088 1.00 0.59 C
-ATOM 443 N ARG A 75 27.989 13.014 20.392 1.00 0.52 N
-ATOM 444 CA ARG A 75 28.300 14.230 21.137 1.00 0.52 C
-ATOM 445 C ARG A 75 27.197 15.302 21.134 1.00 0.52 C
-ATOM 446 O ARG A 75 27.000 15.916 22.181 1.00 0.52 O
-ATOM 447 CB ARG A 75 29.674 14.833 20.745 1.00 0.52 C
-ATOM 448 CG ARG A 75 30.851 13.892 21.087 1.00 0.52 C
-ATOM 449 CD ARG A 75 32.240 14.536 20.959 1.00 0.52 C
-ATOM 450 NE ARG A 75 33.234 13.443 21.286 1.00 0.52 N
-ATOM 451 CZ ARG A 75 34.324 13.545 22.058 1.00 0.52 C
-ATOM 452 NH1 ARG A 75 34.680 14.657 22.688 1.00 0.52 N
-ATOM 453 NH2 ARG A 75 35.137 12.499 22.212 1.00 0.52 N
-ATOM 454 N PRO A 76 26.391 15.581 20.099 1.00 0.63 N
-ATOM 455 CA PRO A 76 25.263 16.505 20.197 1.00 0.63 C
-ATOM 456 C PRO A 76 24.224 16.192 21.275 1.00 0.63 C
-ATOM 457 O PRO A 76 23.452 17.076 21.639 1.00 0.63 O
-ATOM 458 CB PRO A 76 24.614 16.438 18.810 1.00 0.63 C
-ATOM 459 CG PRO A 76 25.780 16.108 17.874 1.00 0.63 C
-ATOM 460 CD PRO A 76 26.592 15.133 18.720 1.00 0.63 C
-ATOM 461 N LEU A 77 24.148 14.942 21.778 1.00 0.58 N
-ATOM 462 CA LEU A 77 23.276 14.538 22.871 1.00 0.58 C
-ATOM 463 C LEU A 77 23.738 15.088 24.208 1.00 0.58 C
-ATOM 464 O LEU A 77 22.942 15.208 25.153 1.00 0.58 O
-ATOM 465 CB LEU A 77 23.241 12.993 22.974 1.00 0.58 C
-ATOM 466 CG LEU A 77 22.777 12.273 21.691 1.00 0.58 C
-ATOM 467 CD1 LEU A 77 22.850 10.751 21.882 1.00 0.58 C
-ATOM 468 CD2 LEU A 77 21.359 12.698 21.282 1.00 0.58 C
-ATOM 469 N TRP A 78 25.018 15.462 24.338 1.00 0.52 N
-ATOM 470 CA TRP A 78 25.641 15.881 25.576 1.00 0.52 C
-ATOM 471 C TRP A 78 25.279 17.285 25.997 1.00 0.52 C
-ATOM 472 O TRP A 78 25.373 17.626 27.178 1.00 0.52 O
-ATOM 473 CB TRP A 78 27.179 15.851 25.413 1.00 0.52 C
-ATOM 474 CG TRP A 78 27.777 14.473 25.135 1.00 0.52 C
-ATOM 475 CD1 TRP A 78 27.164 13.248 25.088 1.00 0.52 C
-ATOM 476 CD2 TRP A 78 29.176 14.247 24.950 1.00 0.52 C
-ATOM 477 NE1 TRP A 78 28.103 12.271 24.893 1.00 0.52 N
-ATOM 478 CE2 TRP A 78 29.348 12.831 24.816 1.00 0.52 C
-ATOM 479 CE3 TRP A 78 30.269 15.095 24.899 1.00 0.52 C
-ATOM 480 CZ2 TRP A 78 30.609 12.297 24.650 1.00 0.52 C
-ATOM 481 CZ3 TRP A 78 31.544 14.544 24.756 1.00 0.52 C
-ATOM 482 CH2 TRP A 78 31.715 13.155 24.634 1.00 0.52 C
-ATOM 483 N ARG A 79 24.859 18.145 25.053 1.00 0.58 N
-ATOM 484 CA ARG A 79 24.979 19.586 25.204 1.00 0.58 C
-ATOM 485 C ARG A 79 24.321 20.195 26.432 1.00 0.58 C
-ATOM 486 O ARG A 79 24.924 21.001 27.122 1.00 0.58 O
-ATOM 487 CB ARG A 79 24.525 20.356 23.936 1.00 0.58 C
-ATOM 488 CG ARG A 79 23.141 19.979 23.372 1.00 0.58 C
-ATOM 489 CD ARG A 79 23.072 20.296 21.873 1.00 0.58 C
-ATOM 490 NE ARG A 79 21.643 20.491 21.451 1.00 0.58 N
-ATOM 491 CZ ARG A 79 20.714 19.528 21.364 1.00 0.58 C
-ATOM 492 NH1 ARG A 79 20.973 18.254 21.629 1.00 0.58 N
-ATOM 493 NH2 ARG A 79 19.480 19.859 20.985 1.00 0.58 N
-ATOM 494 N HIS A 80 23.084 19.782 26.789 1.00 0.56 N
-ATOM 495 CA HIS A 80 22.396 20.395 27.916 1.00 0.56 C
-ATOM 496 C HIS A 80 23.028 20.067 29.267 1.00 0.56 C
-ATOM 497 O HIS A 80 22.918 20.842 30.223 1.00 0.56 O
-ATOM 498 CB HIS A 80 20.883 20.045 27.943 1.00 0.56 C
-ATOM 499 CG HIS A 80 20.528 18.811 28.716 1.00 0.56 C
-ATOM 500 ND1 HIS A 80 20.299 17.621 28.070 1.00 0.56 N
-ATOM 501 CD2 HIS A 80 20.391 18.660 30.064 1.00 0.56 C
-ATOM 502 CE1 HIS A 80 20.017 16.758 29.035 1.00 0.56 C
-ATOM 503 NE2 HIS A 80 20.064 17.341 30.254 1.00 0.56 N
-ATOM 504 N TYR A 81 23.751 18.932 29.386 1.00 0.56 N
-ATOM 505 CA TYR A 81 24.435 18.505 30.593 1.00 0.56 C
-ATOM 506 C TYR A 81 25.578 19.434 30.953 1.00 0.56 C
-ATOM 507 O TYR A 81 25.992 19.494 32.109 1.00 0.56 O
-ATOM 508 CB TYR A 81 25.026 17.078 30.436 1.00 0.56 C
-ATOM 509 CG TYR A 81 23.945 16.041 30.415 1.00 0.56 C
-ATOM 510 CD1 TYR A 81 23.258 15.735 31.599 1.00 0.56 C
-ATOM 511 CD2 TYR A 81 23.656 15.307 29.254 1.00 0.56 C
-ATOM 512 CE1 TYR A 81 22.308 14.707 31.626 1.00 0.56 C
-ATOM 513 CE2 TYR A 81 22.707 14.276 29.280 1.00 0.56 C
-ATOM 514 CZ TYR A 81 22.027 13.984 30.467 1.00 0.56 C
-ATOM 515 OH TYR A 81 21.079 12.947 30.507 1.00 0.56 O
-ATOM 516 N PHE A 82 26.104 20.194 29.973 1.00 0.70 N
-ATOM 517 CA PHE A 82 27.257 21.043 30.178 1.00 0.70 C
-ATOM 518 C PHE A 82 26.901 22.483 30.491 1.00 0.70 C
-ATOM 519 O PHE A 82 27.788 23.279 30.781 1.00 0.70 O
-ATOM 520 CB PHE A 82 28.157 21.035 28.920 1.00 0.70 C
-ATOM 521 CG PHE A 82 28.734 19.687 28.585 1.00 0.70 C
-ATOM 522 CD1 PHE A 82 28.813 18.613 29.491 1.00 0.70 C
-ATOM 523 CD2 PHE A 82 29.236 19.506 27.289 1.00 0.70 C
-ATOM 524 CE1 PHE A 82 29.377 17.394 29.108 1.00 0.70 C
-ATOM 525 CE2 PHE A 82 29.810 18.292 26.904 1.00 0.70 C
-ATOM 526 CZ PHE A 82 29.873 17.232 27.814 1.00 0.70 C
-ATOM 527 N GLN A 83 25.599 22.840 30.520 1.00 0.68 N
-ATOM 528 CA GLN A 83 25.111 24.188 30.798 1.00 0.68 C
-ATOM 529 C GLN A 83 25.518 24.729 32.167 1.00 0.68 C
-ATOM 530 O GLN A 83 25.810 25.909 32.336 1.00 0.68 O
-ATOM 531 CB GLN A 83 23.567 24.219 30.690 1.00 0.68 C
-ATOM 532 CG GLN A 83 23.085 24.150 29.225 1.00 0.68 C
-ATOM 533 CD GLN A 83 21.576 23.980 29.131 1.00 0.68 C
-ATOM 534 OE1 GLN A 83 20.834 23.792 30.103 1.00 0.68 O
-ATOM 535 NE2 GLN A 83 21.068 24.034 27.882 1.00 0.68 N
-ATOM 536 N ASN A 84 25.565 23.849 33.189 1.00 0.69 N
-ATOM 537 CA ASN A 84 25.944 24.217 34.547 1.00 0.69 C
-ATOM 538 C ASN A 84 27.417 23.946 34.821 1.00 0.69 C
-ATOM 539 O ASN A 84 27.884 24.076 35.959 1.00 0.69 O
-ATOM 540 CB ASN A 84 25.153 23.381 35.586 1.00 0.69 C
-ATOM 541 CG ASN A 84 23.685 23.755 35.541 1.00 0.69 C
-ATOM 542 OD1 ASN A 84 23.308 24.922 35.363 1.00 0.69 O
-ATOM 543 ND2 ASN A 84 22.797 22.768 35.757 1.00 0.69 N
-ATOM 544 N THR A 85 28.192 23.538 33.800 1.00 0.79 N
-ATOM 545 CA THR A 85 29.575 23.117 33.976 1.00 0.79 C
-ATOM 546 C THR A 85 30.506 24.307 33.951 1.00 0.79 C
-ATOM 547 O THR A 85 30.625 25.022 32.966 1.00 0.79 O
-ATOM 548 CB THR A 85 30.048 22.109 32.943 1.00 0.79 C
-ATOM 549 OG1 THR A 85 29.251 20.940 33.033 1.00 0.79 O
-ATOM 550 CG2 THR A 85 31.503 21.678 33.196 1.00 0.79 C
-ATOM 551 N GLN A 86 31.225 24.544 35.064 1.00 0.77 N
-ATOM 552 CA GLN A 86 32.091 25.698 35.198 1.00 0.77 C
-ATOM 553 C GLN A 86 33.557 25.338 35.104 1.00 0.77 C
-ATOM 554 O GLN A 86 34.412 26.195 34.867 1.00 0.77 O
-ATOM 555 CB GLN A 86 31.897 26.354 36.577 1.00 0.77 C
-ATOM 556 CG GLN A 86 30.496 26.956 36.801 1.00 0.77 C
-ATOM 557 CD GLN A 86 30.566 27.917 37.971 1.00 0.77 C
-ATOM 558 OE1 GLN A 86 31.415 27.755 38.880 1.00 0.77 O
-ATOM 559 NE2 GLN A 86 29.684 28.914 38.061 1.00 0.77 N
-ATOM 560 N GLY A 87 33.909 24.056 35.280 1.00 0.87 N
-ATOM 561 CA GLY A 87 35.301 23.667 35.248 1.00 0.87 C
-ATOM 562 C GLY A 87 35.473 22.336 34.617 1.00 0.87 C
-ATOM 563 O GLY A 87 34.621 21.454 34.695 1.00 0.87 O
-ATOM 564 N LEU A 88 36.626 22.167 33.975 1.00 0.87 N
-ATOM 565 CA LEU A 88 37.002 20.945 33.327 1.00 0.87 C
-ATOM 566 C LEU A 88 38.353 20.514 33.843 1.00 0.87 C
-ATOM 567 O LEU A 88 39.339 21.244 33.774 1.00 0.87 O
-ATOM 568 CB LEU A 88 37.058 21.180 31.799 1.00 0.87 C
-ATOM 569 CG LEU A 88 37.549 19.992 30.946 1.00 0.87 C
-ATOM 570 CD1 LEU A 88 36.573 18.807 31.005 1.00 0.87 C
-ATOM 571 CD2 LEU A 88 37.775 20.432 29.490 1.00 0.87 C
-ATOM 572 N ILE A 89 38.431 19.290 34.380 1.00 0.89 N
-ATOM 573 CA ILE A 89 39.680 18.662 34.740 1.00 0.89 C
-ATOM 574 C ILE A 89 40.041 17.724 33.613 1.00 0.89 C
-ATOM 575 O ILE A 89 39.264 16.841 33.247 1.00 0.89 O
-ATOM 576 CB ILE A 89 39.627 17.894 36.053 1.00 0.89 C
-ATOM 577 CG1 ILE A 89 39.273 18.869 37.194 1.00 0.89 C
-ATOM 578 CG2 ILE A 89 40.995 17.217 36.315 1.00 0.89 C
-ATOM 579 CD1 ILE A 89 39.066 18.182 38.544 1.00 0.89 C
-ATOM 580 N PHE A 90 41.237 17.875 33.029 1.00 0.89 N
-ATOM 581 CA PHE A 90 41.736 16.962 32.022 1.00 0.89 C
-ATOM 582 C PHE A 90 42.872 16.166 32.650 1.00 0.89 C
-ATOM 583 O PHE A 90 43.842 16.722 33.150 1.00 0.89 O
-ATOM 584 CB PHE A 90 42.187 17.720 30.738 1.00 0.89 C
-ATOM 585 CG PHE A 90 42.539 16.758 29.624 1.00 0.89 C
-ATOM 586 CD1 PHE A 90 41.547 16.358 28.721 1.00 0.89 C
-ATOM 587 CD2 PHE A 90 43.822 16.200 29.490 1.00 0.89 C
-ATOM 588 CE1 PHE A 90 41.769 15.322 27.810 1.00 0.89 C
-ATOM 589 CE2 PHE A 90 44.080 15.225 28.514 1.00 0.89 C
-ATOM 590 CZ PHE A 90 43.038 14.751 27.711 1.00 0.89 C
-ATOM 591 N VAL A 91 42.761 14.824 32.657 1.00 0.91 N
-ATOM 592 CA VAL A 91 43.753 13.940 33.255 1.00 0.91 C
-ATOM 593 C VAL A 91 44.524 13.250 32.150 1.00 0.91 C
-ATOM 594 O VAL A 91 43.933 12.642 31.259 1.00 0.91 O
-ATOM 595 CB VAL A 91 43.119 12.846 34.120 1.00 0.91 C
-ATOM 596 CG1 VAL A 91 44.207 12.053 34.880 1.00 0.91 C
-ATOM 597 CG2 VAL A 91 42.143 13.492 35.120 1.00 0.91 C
-ATOM 598 N VAL A 92 45.871 13.307 32.186 1.00 0.92 N
-ATOM 599 CA VAL A 92 46.715 12.660 31.195 1.00 0.92 C
-ATOM 600 C VAL A 92 47.703 11.731 31.883 1.00 0.92 C
-ATOM 601 O VAL A 92 48.250 12.059 32.938 1.00 0.92 O
-ATOM 602 CB VAL A 92 47.400 13.683 30.278 1.00 0.92 C
-ATOM 603 CG1 VAL A 92 48.336 14.643 31.048 1.00 0.92 C
-ATOM 604 CG2 VAL A 92 48.121 12.990 29.097 1.00 0.92 C
-ATOM 605 N ASP A 93 47.942 10.520 31.320 1.00 0.91 N
-ATOM 606 CA ASP A 93 49.060 9.674 31.685 1.00 0.91 C
-ATOM 607 C ASP A 93 50.334 10.312 31.123 1.00 0.91 C
-ATOM 608 O ASP A 93 50.566 10.345 29.919 1.00 0.91 O
-ATOM 609 CB ASP A 93 48.822 8.223 31.182 1.00 0.91 C
-ATOM 610 CG ASP A 93 49.833 7.251 31.742 1.00 0.91 C
-ATOM 611 OD1 ASP A 93 50.976 7.626 32.104 1.00 0.91 O
-ATOM 612 OD2 ASP A 93 49.454 6.063 31.842 1.00 0.91 O
-ATOM 613 N SER A 94 51.195 10.866 31.998 1.00 0.89 N
-ATOM 614 CA SER A 94 52.413 11.532 31.575 1.00 0.89 C
-ATOM 615 C SER A 94 53.507 10.565 31.181 1.00 0.89 C
-ATOM 616 O SER A 94 54.519 10.949 30.603 1.00 0.89 O
-ATOM 617 CB SER A 94 52.975 12.474 32.651 1.00 0.89 C
-ATOM 618 OG SER A 94 52.029 13.500 32.948 1.00 0.89 O
-ATOM 619 N ASN A 95 53.343 9.259 31.461 1.00 0.86 N
-ATOM 620 CA ASN A 95 54.292 8.259 31.048 1.00 0.86 C
-ATOM 621 C ASN A 95 53.918 7.721 29.661 1.00 0.86 C
-ATOM 622 O ASN A 95 54.725 7.054 29.016 1.00 0.86 O
-ATOM 623 CB ASN A 95 54.318 7.152 32.132 1.00 0.86 C
-ATOM 624 CG ASN A 95 55.467 6.180 31.923 1.00 0.86 C
-ATOM 625 OD1 ASN A 95 56.647 6.560 31.857 1.00 0.86 O
-ATOM 626 ND2 ASN A 95 55.147 4.877 31.809 1.00 0.86 N
-ATOM 627 N ASP A 96 52.715 8.054 29.130 1.00 0.87 N
-ATOM 628 CA ASP A 96 52.253 7.548 27.856 1.00 0.87 C
-ATOM 629 C ASP A 96 52.619 8.510 26.724 1.00 0.87 C
-ATOM 630 O ASP A 96 51.874 9.397 26.308 1.00 0.87 O
-ATOM 631 CB ASP A 96 50.738 7.222 27.923 1.00 0.87 C
-ATOM 632 CG ASP A 96 50.320 6.281 26.807 1.00 0.87 C
-ATOM 633 OD1 ASP A 96 51.009 6.251 25.751 1.00 0.87 O
-ATOM 634 OD2 ASP A 96 49.288 5.586 26.993 1.00 0.87 O
-ATOM 635 N ARG A 97 53.838 8.338 26.178 1.00 0.80 N
-ATOM 636 CA ARG A 97 54.300 9.061 25.009 1.00 0.80 C
-ATOM 637 C ARG A 97 53.543 8.757 23.721 1.00 0.80 C
-ATOM 638 O ARG A 97 53.335 9.666 22.918 1.00 0.80 O
-ATOM 639 CB ARG A 97 55.814 8.842 24.796 1.00 0.80 C
-ATOM 640 CG ARG A 97 56.668 9.655 25.788 1.00 0.80 C
-ATOM 641 CD ARG A 97 58.129 9.210 25.808 1.00 0.80 C
-ATOM 642 NE ARG A 97 58.879 10.161 26.709 1.00 0.80 N
-ATOM 643 CZ ARG A 97 59.032 10.002 28.029 1.00 0.80 C
-ATOM 644 NH1 ARG A 97 58.519 8.966 28.680 1.00 0.80 N
-ATOM 645 NH2 ARG A 97 59.701 10.901 28.750 1.00 0.80 N
-ATOM 646 N GLU A 98 53.118 7.499 23.483 1.00 0.84 N
-ATOM 647 CA GLU A 98 52.479 7.088 22.242 1.00 0.84 C
-ATOM 648 C GLU A 98 51.059 7.649 22.098 1.00 0.84 C
-ATOM 649 O GLU A 98 50.588 7.920 20.994 1.00 0.84 O
-ATOM 650 CB GLU A 98 52.471 5.542 22.121 1.00 0.84 C
-ATOM 651 CG GLU A 98 53.858 4.914 21.806 1.00 0.84 C
-ATOM 652 CD GLU A 98 54.284 5.143 20.356 1.00 0.84 C
-ATOM 653 OE1 GLU A 98 53.473 4.835 19.446 1.00 0.84 O
-ATOM 654 OE2 GLU A 98 55.436 5.608 20.156 1.00 0.84 O
-ATOM 655 N ARG A 99 50.334 7.890 23.216 1.00 0.83 N
-ATOM 656 CA ARG A 99 48.962 8.382 23.162 1.00 0.83 C
-ATOM 657 C ARG A 99 48.822 9.840 23.571 1.00 0.83 C
-ATOM 658 O ARG A 99 47.714 10.358 23.715 1.00 0.83 O
-ATOM 659 CB ARG A 99 48.030 7.544 24.057 1.00 0.83 C
-ATOM 660 CG ARG A 99 48.049 6.050 23.694 1.00 0.83 C
-ATOM 661 CD ARG A 99 47.210 5.221 24.657 1.00 0.83 C
-ATOM 662 NE ARG A 99 45.770 5.440 24.290 1.00 0.83 N
-ATOM 663 CZ ARG A 99 44.753 5.234 25.138 1.00 0.83 C
-ATOM 664 NH1 ARG A 99 44.981 4.825 26.386 1.00 0.83 N
-ATOM 665 NH2 ARG A 99 43.516 5.496 24.725 1.00 0.83 N
-ATOM 666 N VAL A 100 49.934 10.588 23.746 1.00 0.89 N
-ATOM 667 CA VAL A 100 49.870 11.986 24.172 1.00 0.89 C
-ATOM 668 C VAL A 100 49.164 12.901 23.175 1.00 0.89 C
-ATOM 669 O VAL A 100 48.394 13.784 23.546 1.00 0.89 O
-ATOM 670 CB VAL A 100 51.223 12.561 24.593 1.00 0.89 C
-ATOM 671 CG1 VAL A 100 52.174 12.792 23.395 1.00 0.89 C
-ATOM 672 CG2 VAL A 100 51.002 13.852 25.421 1.00 0.89 C
-ATOM 673 N ASN A 101 49.373 12.679 21.855 1.00 0.90 N
-ATOM 674 CA ASN A 101 48.687 13.425 20.810 1.00 0.90 C
-ATOM 675 C ASN A 101 47.194 13.138 20.826 1.00 0.90 C
-ATOM 676 O ASN A 101 46.387 14.062 20.796 1.00 0.90 O
-ATOM 677 CB ASN A 101 49.283 13.151 19.406 1.00 0.90 C
-ATOM 678 CG ASN A 101 50.708 13.673 19.374 1.00 0.90 C
-ATOM 679 OD1 ASN A 101 51.034 14.711 19.982 1.00 0.90 O
-ATOM 680 ND2 ASN A 101 51.620 12.984 18.671 1.00 0.90 N
-ATOM 681 N GLU A 102 46.780 11.863 20.982 1.00 0.82 N
-ATOM 682 CA GLU A 102 45.386 11.450 21.098 1.00 0.82 C
-ATOM 683 C GLU A 102 44.704 12.124 22.299 1.00 0.82 C
-ATOM 684 O GLU A 102 43.566 12.585 22.219 1.00 0.82 O
-ATOM 685 CB GLU A 102 45.309 9.893 21.188 1.00 0.82 C
-ATOM 686 CG GLU A 102 43.909 9.261 21.468 1.00 0.82 C
-ATOM 687 CD GLU A 102 43.967 7.786 21.920 1.00 0.82 C
-ATOM 688 OE1 GLU A 102 45.061 7.164 21.913 1.00 0.82 O
-ATOM 689 OE2 GLU A 102 42.923 7.262 22.394 1.00 0.82 O
-ATOM 690 N ALA A 103 45.433 12.267 23.437 1.00 0.90 N
-ATOM 691 CA ALA A 103 45.003 13.043 24.590 1.00 0.90 C
-ATOM 692 C ALA A 103 44.814 14.534 24.306 1.00 0.90 C
-ATOM 693 O ALA A 103 43.814 15.129 24.713 1.00 0.90 O
-ATOM 694 CB ALA A 103 46.003 12.884 25.761 1.00 0.90 C
-ATOM 695 N ARG A 104 45.739 15.170 23.554 1.00 0.84 N
-ATOM 696 CA ARG A 104 45.619 16.543 23.087 1.00 0.84 C
-ATOM 697 C ARG A 104 44.373 16.755 22.235 1.00 0.84 C
-ATOM 698 O ARG A 104 43.639 17.725 22.415 1.00 0.84 O
-ATOM 699 CB ARG A 104 46.854 16.951 22.232 1.00 0.84 C
-ATOM 700 CG ARG A 104 46.756 18.363 21.616 1.00 0.84 C
-ATOM 701 CD ARG A 104 47.843 18.683 20.584 1.00 0.84 C
-ATOM 702 NE ARG A 104 47.515 20.040 20.013 1.00 0.84 N
-ATOM 703 CZ ARG A 104 46.516 20.289 19.153 1.00 0.84 C
-ATOM 704 NH1 ARG A 104 45.802 19.311 18.603 1.00 0.84 N
-ATOM 705 NH2 ARG A 104 46.213 21.548 18.844 1.00 0.84 N
-ATOM 706 N GLU A 105 44.083 15.847 21.286 1.00 0.84 N
-ATOM 707 CA GLU A 105 42.909 15.925 20.438 1.00 0.84 C
-ATOM 708 C GLU A 105 41.604 15.840 21.197 1.00 0.84 C
-ATOM 709 O GLU A 105 40.677 16.611 20.945 1.00 0.84 O
-ATOM 710 CB GLU A 105 42.976 14.849 19.343 1.00 0.84 C
-ATOM 711 CG GLU A 105 44.225 15.065 18.462 1.00 0.84 C
-ATOM 712 CD GLU A 105 44.320 14.112 17.282 1.00 0.84 C
-ATOM 713 OE1 GLU A 105 43.403 13.269 17.111 1.00 0.84 O
-ATOM 714 OE2 GLU A 105 45.323 14.258 16.539 1.00 0.84 O
-ATOM 715 N GLU A 106 41.510 14.938 22.192 1.00 0.83 N
-ATOM 716 CA GLU A 106 40.359 14.879 23.064 1.00 0.83 C
-ATOM 717 C GLU A 106 40.177 16.105 23.943 1.00 0.83 C
-ATOM 718 O GLU A 106 39.080 16.641 24.065 1.00 0.83 O
-ATOM 719 CB GLU A 106 40.372 13.635 23.959 1.00 0.83 C
-ATOM 720 CG GLU A 106 39.056 13.500 24.763 1.00 0.83 C
-ATOM 721 CD GLU A 106 37.815 13.537 23.865 1.00 0.83 C
-ATOM 722 OE1 GLU A 106 36.844 14.270 24.179 1.00 0.83 O
-ATOM 723 OE2 GLU A 106 37.794 12.860 22.802 1.00 0.83 O
-ATOM 724 N LEU A 107 41.269 16.637 24.541 1.00 0.87 N
-ATOM 725 CA LEU A 107 41.190 17.886 25.286 1.00 0.87 C
-ATOM 726 C LEU A 107 40.651 19.025 24.436 1.00 0.87 C
-ATOM 727 O LEU A 107 39.736 19.742 24.843 1.00 0.87 O
-ATOM 728 CB LEU A 107 42.592 18.314 25.803 1.00 0.87 C
-ATOM 729 CG LEU A 107 42.686 19.759 26.363 1.00 0.87 C
-ATOM 730 CD1 LEU A 107 41.795 19.957 27.603 1.00 0.87 C
-ATOM 731 CD2 LEU A 107 44.145 20.157 26.638 1.00 0.87 C
-ATOM 732 N MET A 108 41.166 19.185 23.204 1.00 0.86 N
-ATOM 733 CA MET A 108 40.701 20.195 22.272 1.00 0.86 C
-ATOM 734 C MET A 108 39.260 20.000 21.814 1.00 0.86 C
-ATOM 735 O MET A 108 38.537 20.985 21.647 1.00 0.86 O
-ATOM 736 CB MET A 108 41.664 20.352 21.066 1.00 0.86 C
-ATOM 737 CG MET A 108 43.078 20.840 21.456 1.00 0.86 C
-ATOM 738 SD MET A 108 43.075 22.440 22.322 1.00 0.86 S
-ATOM 739 CE MET A 108 44.850 22.505 22.684 1.00 0.86 C
-ATOM 740 N ARG A 109 38.772 18.751 21.645 1.00 0.73 N
-ATOM 741 CA ARG A 109 37.355 18.473 21.430 1.00 0.73 C
-ATOM 742 C ARG A 109 36.464 18.953 22.562 1.00 0.73 C
-ATOM 743 O ARG A 109 35.451 19.599 22.322 1.00 0.73 O
-ATOM 744 CB ARG A 109 37.066 16.961 21.274 1.00 0.73 C
-ATOM 745 CG ARG A 109 37.391 16.404 19.882 1.00 0.73 C
-ATOM 746 CD ARG A 109 36.775 15.016 19.664 1.00 0.73 C
-ATOM 747 NE ARG A 109 37.523 14.369 18.543 1.00 0.73 N
-ATOM 748 CZ ARG A 109 38.670 13.697 18.716 1.00 0.73 C
-ATOM 749 NH1 ARG A 109 39.130 13.387 19.925 1.00 0.73 N
-ATOM 750 NH2 ARG A 109 39.367 13.321 17.645 1.00 0.73 N
-ATOM 751 N MET A 110 36.845 18.687 23.827 1.00 0.77 N
-ATOM 752 CA MET A 110 36.132 19.190 24.990 1.00 0.77 C
-ATOM 753 C MET A 110 36.131 20.701 25.094 1.00 0.77 C
-ATOM 754 O MET A 110 35.119 21.318 25.436 1.00 0.77 O
-ATOM 755 CB MET A 110 36.717 18.618 26.304 1.00 0.77 C
-ATOM 756 CG MET A 110 36.475 17.111 26.513 1.00 0.77 C
-ATOM 757 SD MET A 110 34.778 16.530 26.169 1.00 0.77 S
-ATOM 758 CE MET A 110 33.865 17.638 27.289 1.00 0.77 C
-ATOM 759 N LEU A 111 37.253 21.364 24.779 1.00 0.81 N
-ATOM 760 CA LEU A 111 37.345 22.810 24.814 1.00 0.81 C
-ATOM 761 C LEU A 111 36.618 23.508 23.668 1.00 0.81 C
-ATOM 762 O LEU A 111 36.376 24.714 23.745 1.00 0.81 O
-ATOM 763 CB LEU A 111 38.820 23.278 24.800 1.00 0.81 C
-ATOM 764 CG LEU A 111 39.680 22.824 26.001 1.00 0.81 C
-ATOM 765 CD1 LEU A 111 41.119 23.330 25.817 1.00 0.81 C
-ATOM 766 CD2 LEU A 111 39.108 23.251 27.362 1.00 0.81 C
-ATOM 767 N ALA A 112 36.238 22.761 22.610 1.00 0.79 N
-ATOM 768 CA ALA A 112 35.480 23.244 21.477 1.00 0.79 C
-ATOM 769 C ALA A 112 33.985 23.097 21.694 1.00 0.79 C
-ATOM 770 O ALA A 112 33.196 23.565 20.873 1.00 0.79 O
-ATOM 771 CB ALA A 112 35.843 22.412 20.224 1.00 0.79 C
-ATOM 772 N GLU A 113 33.534 22.479 22.803 1.00 0.71 N
-ATOM 773 CA GLU A 113 32.130 22.466 23.162 1.00 0.71 C
-ATOM 774 C GLU A 113 31.646 23.867 23.534 1.00 0.71 C
-ATOM 775 O GLU A 113 32.198 24.502 24.433 1.00 0.71 O
-ATOM 776 CB GLU A 113 31.876 21.508 24.357 1.00 0.71 C
-ATOM 777 CG GLU A 113 32.103 20.009 24.019 1.00 0.71 C
-ATOM 778 CD GLU A 113 30.979 19.387 23.192 1.00 0.71 C
-ATOM 779 OE1 GLU A 113 29.819 19.859 23.312 1.00 0.71 O
-ATOM 780 OE2 GLU A 113 31.268 18.387 22.481 1.00 0.71 O
-ATOM 781 N ASP A 114 30.569 24.365 22.874 1.00 0.69 N
-ATOM 782 CA ASP A 114 30.010 25.705 23.032 1.00 0.69 C
-ATOM 783 C ASP A 114 29.670 26.039 24.477 1.00 0.69 C
-ATOM 784 O ASP A 114 29.975 27.118 25.000 1.00 0.69 O
-ATOM 785 CB ASP A 114 28.700 25.814 22.183 1.00 0.69 C
-ATOM 786 CG ASP A 114 28.894 26.586 20.887 1.00 0.69 C
-ATOM 787 OD1 ASP A 114 30.052 26.928 20.551 1.00 0.69 O
-ATOM 788 OD2 ASP A 114 27.854 26.862 20.235 1.00 0.69 O
-ATOM 789 N GLU A 115 29.087 25.060 25.183 1.00 0.69 N
-ATOM 790 CA GLU A 115 28.654 25.183 26.557 1.00 0.69 C
-ATOM 791 C GLU A 115 29.830 25.225 27.534 1.00 0.69 C
-ATOM 792 O GLU A 115 29.698 25.653 28.684 1.00 0.69 O
-ATOM 793 CB GLU A 115 27.694 24.016 26.895 1.00 0.69 C
-ATOM 794 CG GLU A 115 26.394 23.988 26.042 1.00 0.69 C
-ATOM 795 CD GLU A 115 25.444 25.161 26.288 1.00 0.69 C
-ATOM 796 OE1 GLU A 115 25.575 25.849 27.329 1.00 0.69 O
-ATOM 797 OE2 GLU A 115 24.528 25.330 25.442 1.00 0.69 O
-ATOM 798 N LEU A 116 31.052 24.843 27.107 1.00 0.80 N
-ATOM 799 CA LEU A 116 32.245 24.887 27.930 1.00 0.80 C
-ATOM 800 C LEU A 116 33.187 25.994 27.493 1.00 0.80 C
-ATOM 801 O LEU A 116 34.365 25.996 27.830 1.00 0.80 O
-ATOM 802 CB LEU A 116 33.027 23.552 27.900 1.00 0.80 C
-ATOM 803 CG LEU A 116 32.199 22.329 28.334 1.00 0.80 C
-ATOM 804 CD1 LEU A 116 33.042 21.055 28.197 1.00 0.80 C
-ATOM 805 CD2 LEU A 116 31.665 22.464 29.768 1.00 0.80 C
-ATOM 806 N ARG A 117 32.676 27.009 26.759 1.00 0.71 N
-ATOM 807 CA ARG A 117 33.440 28.156 26.287 1.00 0.71 C
-ATOM 808 C ARG A 117 34.191 28.872 27.409 1.00 0.71 C
-ATOM 809 O ARG A 117 35.391 29.115 27.292 1.00 0.71 O
-ATOM 810 CB ARG A 117 32.451 29.154 25.624 1.00 0.71 C
-ATOM 811 CG ARG A 117 33.076 30.470 25.092 1.00 0.71 C
-ATOM 812 CD ARG A 117 32.168 31.711 24.956 1.00 0.71 C
-ATOM 813 NE ARG A 117 30.734 31.297 25.083 1.00 0.71 N
-ATOM 814 CZ ARG A 117 29.762 32.085 25.564 1.00 0.71 C
-ATOM 815 NH1 ARG A 117 29.991 33.356 25.864 1.00 0.71 N
-ATOM 816 NH2 ARG A 117 28.562 31.565 25.803 1.00 0.71 N
-ATOM 817 N ASP A 118 33.515 29.129 28.546 1.00 0.79 N
-ATOM 818 CA ASP A 118 34.043 29.913 29.643 1.00 0.79 C
-ATOM 819 C ASP A 118 34.576 29.010 30.755 1.00 0.79 C
-ATOM 820 O ASP A 118 35.045 29.482 31.792 1.00 0.79 O
-ATOM 821 CB ASP A 118 32.933 30.855 30.191 1.00 0.79 C
-ATOM 822 CG ASP A 118 32.351 31.693 29.057 1.00 0.79 C
-ATOM 823 OD1 ASP A 118 33.140 32.279 28.271 1.00 0.79 O
-ATOM 824 OD2 ASP A 118 31.101 31.732 28.919 1.00 0.79 O
-ATOM 825 N ALA A 119 34.549 27.666 30.575 1.00 0.88 N
-ATOM 826 CA ALA A 119 35.040 26.732 31.572 1.00 0.88 C
-ATOM 827 C ALA A 119 36.515 26.892 31.918 1.00 0.88 C
-ATOM 828 O ALA A 119 37.388 26.969 31.052 1.00 0.88 O
-ATOM 829 CB ALA A 119 34.812 25.256 31.166 1.00 0.88 C
-ATOM 830 N VAL A 120 36.812 26.914 33.230 1.00 0.88 N
-ATOM 831 CA VAL A 120 38.154 26.890 33.774 1.00 0.88 C
-ATOM 832 C VAL A 120 38.793 25.527 33.533 1.00 0.88 C
-ATOM 833 O VAL A 120 38.139 24.498 33.689 1.00 0.88 O
-ATOM 834 CB VAL A 120 38.112 27.230 35.262 1.00 0.88 C
-ATOM 835 CG1 VAL A 120 39.521 27.180 35.882 1.00 0.88 C
-ATOM 836 CG2 VAL A 120 37.503 28.638 35.435 1.00 0.88 C
-ATOM 837 N LEU A 121 40.081 25.460 33.139 1.00 0.89 N
-ATOM 838 CA LEU A 121 40.721 24.202 32.799 1.00 0.89 C
-ATOM 839 C LEU A 121 41.814 23.866 33.793 1.00 0.89 C
-ATOM 840 O LEU A 121 42.782 24.605 33.976 1.00 0.89 O
-ATOM 841 CB LEU A 121 41.311 24.251 31.366 1.00 0.89 C
-ATOM 842 CG LEU A 121 42.180 23.038 30.946 1.00 0.89 C
-ATOM 843 CD1 LEU A 121 41.402 21.707 30.924 1.00 0.89 C
-ATOM 844 CD2 LEU A 121 42.832 23.310 29.582 1.00 0.89 C
-ATOM 845 N LEU A 122 41.735 22.706 34.447 1.00 0.90 N
-ATOM 846 CA LEU A 122 42.836 22.192 35.230 1.00 0.90 C
-ATOM 847 C LEU A 122 43.343 20.948 34.538 1.00 0.90 C
-ATOM 848 O LEU A 122 42.590 20.019 34.254 1.00 0.90 O
-ATOM 849 CB LEU A 122 42.373 21.881 36.672 1.00 0.90 C
-ATOM 850 CG LEU A 122 43.350 21.081 37.566 1.00 0.90 C
-ATOM 851 CD1 LEU A 122 44.643 21.853 37.894 1.00 0.90 C
-ATOM 852 CD2 LEU A 122 42.623 20.658 38.851 1.00 0.90 C
-ATOM 853 N VAL A 123 44.645 20.887 34.228 1.00 0.93 N
-ATOM 854 CA VAL A 123 45.252 19.684 33.692 1.00 0.93 C
-ATOM 855 C VAL A 123 46.005 18.983 34.801 1.00 0.93 C
-ATOM 856 O VAL A 123 46.880 19.544 35.447 1.00 0.93 O
-ATOM 857 CB VAL A 123 46.197 19.954 32.528 1.00 0.93 C
-ATOM 858 CG1 VAL A 123 46.875 18.650 32.044 1.00 0.93 C
-ATOM 859 CG2 VAL A 123 45.390 20.588 31.379 1.00 0.93 C
-ATOM 860 N PHE A 124 45.684 17.695 35.025 1.00 0.91 N
-ATOM 861 CA PHE A 124 46.484 16.836 35.868 1.00 0.91 C
-ATOM 862 C PHE A 124 47.454 16.065 35.003 1.00 0.91 C
-ATOM 863 O PHE A 124 47.082 15.175 34.239 1.00 0.91 O
-ATOM 864 CB PHE A 124 45.629 15.832 36.688 1.00 0.91 C
-ATOM 865 CG PHE A 124 44.938 16.470 37.869 1.00 0.91 C
-ATOM 866 CD1 PHE A 124 45.586 17.392 38.709 1.00 0.91 C
-ATOM 867 CD2 PHE A 124 43.651 16.045 38.226 1.00 0.91 C
-ATOM 868 CE1 PHE A 124 44.977 17.857 39.879 1.00 0.91 C
-ATOM 869 CE2 PHE A 124 43.027 16.515 39.389 1.00 0.91 C
-ATOM 870 CZ PHE A 124 43.694 17.423 40.218 1.00 0.91 C
-ATOM 871 N ALA A 125 48.753 16.396 35.139 1.00 0.92 N
-ATOM 872 CA ALA A 125 49.837 15.671 34.533 1.00 0.92 C
-ATOM 873 C ALA A 125 50.176 14.523 35.474 1.00 0.92 C
-ATOM 874 O ALA A 125 50.987 14.666 36.376 1.00 0.92 O
-ATOM 875 CB ALA A 125 51.052 16.614 34.360 1.00 0.92 C
-ATOM 876 N ASN A 126 49.508 13.363 35.279 1.00 0.89 N
-ATOM 877 CA ASN A 126 49.458 12.279 36.236 1.00 0.89 C
-ATOM 878 C ASN A 126 50.531 11.245 35.968 1.00 0.89 C
-ATOM 879 O ASN A 126 51.120 11.182 34.889 1.00 0.89 O
-ATOM 880 CB ASN A 126 48.034 11.633 36.230 1.00 0.89 C
-ATOM 881 CG ASN A 126 47.806 10.694 37.403 1.00 0.89 C
-ATOM 882 OD1 ASN A 126 48.295 10.898 38.542 1.00 0.89 O
-ATOM 883 ND2 ASN A 126 47.107 9.576 37.190 1.00 0.89 N
-ATOM 884 N LYS A 127 50.805 10.415 36.989 1.00 0.85 N
-ATOM 885 CA LYS A 127 51.787 9.351 36.994 1.00 0.85 C
-ATOM 886 C LYS A 127 53.198 9.902 36.968 1.00 0.85 C
-ATOM 887 O LYS A 127 54.095 9.379 36.311 1.00 0.85 O
-ATOM 888 CB LYS A 127 51.568 8.268 35.906 1.00 0.85 C
-ATOM 889 CG LYS A 127 50.096 7.903 35.686 1.00 0.85 C
-ATOM 890 CD LYS A 127 49.941 6.493 35.106 1.00 0.85 C
-ATOM 891 CE LYS A 127 48.488 6.175 34.755 1.00 0.85 C
-ATOM 892 NZ LYS A 127 48.409 4.970 33.920 1.00 0.85 N
-ATOM 893 N GLN A 128 53.424 10.997 37.726 1.00 0.81 N
-ATOM 894 CA GLN A 128 54.721 11.633 37.857 1.00 0.81 C
-ATOM 895 C GLN A 128 55.665 10.880 38.776 1.00 0.81 C
-ATOM 896 O GLN A 128 56.848 11.188 38.840 1.00 0.81 O
-ATOM 897 CB GLN A 128 54.584 13.079 38.403 1.00 0.81 C
-ATOM 898 CG GLN A 128 54.021 14.082 37.381 1.00 0.81 C
-ATOM 899 CD GLN A 128 54.969 14.333 36.208 1.00 0.81 C
-ATOM 900 OE1 GLN A 128 56.159 14.613 36.328 1.00 0.81 O
-ATOM 901 NE2 GLN A 128 54.372 14.284 35.000 1.00 0.81 N
-ATOM 902 N ASP A 129 55.159 9.864 39.504 1.00 0.82 N
-ATOM 903 CA ASP A 129 55.935 8.908 40.255 1.00 0.82 C
-ATOM 904 C ASP A 129 56.789 8.046 39.336 1.00 0.82 C
-ATOM 905 O ASP A 129 57.879 7.597 39.708 1.00 0.82 O
-ATOM 906 CB ASP A 129 54.983 8.032 41.124 1.00 0.82 C
-ATOM 907 CG ASP A 129 53.947 7.266 40.307 1.00 0.82 C
-ATOM 908 OD1 ASP A 129 53.170 7.928 39.568 1.00 0.82 O
-ATOM 909 OD2 ASP A 129 53.925 6.016 40.419 1.00 0.82 O
-ATOM 910 N LEU A 130 56.303 7.758 38.111 1.00 0.81 N
-ATOM 911 CA LEU A 130 56.984 6.859 37.214 1.00 0.81 C
-ATOM 912 C LEU A 130 58.311 7.400 36.685 1.00 0.81 C
-ATOM 913 O LEU A 130 58.364 8.552 36.255 1.00 0.81 O
-ATOM 914 CB LEU A 130 56.091 6.398 36.038 1.00 0.81 C
-ATOM 915 CG LEU A 130 54.837 5.627 36.503 1.00 0.81 C
-ATOM 916 CD1 LEU A 130 53.954 5.249 35.305 1.00 0.81 C
-ATOM 917 CD2 LEU A 130 55.181 4.368 37.321 1.00 0.81 C
-ATOM 918 N PRO A 131 59.399 6.611 36.649 1.00 0.77 N
-ATOM 919 CA PRO A 131 60.771 7.117 36.555 1.00 0.77 C
-ATOM 920 C PRO A 131 61.031 7.926 35.307 1.00 0.77 C
-ATOM 921 O PRO A 131 61.883 8.816 35.318 1.00 0.77 O
-ATOM 922 CB PRO A 131 61.659 5.847 36.579 1.00 0.77 C
-ATOM 923 CG PRO A 131 60.696 4.653 36.485 1.00 0.77 C
-ATOM 924 CD PRO A 131 59.383 5.201 37.023 1.00 0.77 C
-ATOM 925 N ASN A 132 60.339 7.582 34.213 1.00 0.77 N
-ATOM 926 CA ASN A 132 60.561 8.112 32.900 1.00 0.77 C
-ATOM 927 C ASN A 132 59.367 8.935 32.419 1.00 0.77 C
-ATOM 928 O ASN A 132 59.246 9.207 31.227 1.00 0.77 O
-ATOM 929 CB ASN A 132 60.809 6.912 31.948 1.00 0.77 C
-ATOM 930 CG ASN A 132 61.476 7.380 30.670 1.00 0.77 C
-ATOM 931 OD1 ASN A 132 62.459 8.146 30.696 1.00 0.77 O
-ATOM 932 ND2 ASN A 132 60.966 6.963 29.502 1.00 0.77 N
-ATOM 933 N ALA A 133 58.429 9.353 33.299 1.00 0.85 N
-ATOM 934 CA ALA A 133 57.314 10.187 32.885 1.00 0.85 C
-ATOM 935 C ALA A 133 57.753 11.520 32.271 1.00 0.85 C
-ATOM 936 O ALA A 133 58.758 12.109 32.651 1.00 0.85 O
-ATOM 937 CB ALA A 133 56.350 10.434 34.066 1.00 0.85 C
-ATOM 938 N MET A 134 57.016 12.021 31.256 1.00 0.83 N
-ATOM 939 CA MET A 134 57.196 13.372 30.762 1.00 0.83 C
-ATOM 940 C MET A 134 56.873 14.369 31.860 1.00 0.83 C
-ATOM 941 O MET A 134 55.905 14.210 32.595 1.00 0.83 O
-ATOM 942 CB MET A 134 56.257 13.663 29.569 1.00 0.83 C
-ATOM 943 CG MET A 134 56.463 12.723 28.366 1.00 0.83 C
-ATOM 944 SD MET A 134 55.388 13.088 26.941 1.00 0.83 S
-ATOM 945 CE MET A 134 54.010 12.041 27.476 1.00 0.83 C
-ATOM 946 N ASN A 135 57.680 15.433 32.014 1.00 0.84 N
-ATOM 947 CA ASN A 135 57.418 16.397 33.064 1.00 0.84 C
-ATOM 948 C ASN A 135 56.281 17.339 32.670 1.00 0.84 C
-ATOM 949 O ASN A 135 55.794 17.331 31.547 1.00 0.84 O
-ATOM 950 CB ASN A 135 58.709 17.124 33.548 1.00 0.84 C
-ATOM 951 CG ASN A 135 59.336 18.072 32.528 1.00 0.84 C
-ATOM 952 OD1 ASN A 135 58.722 18.536 31.567 1.00 0.84 O
-ATOM 953 ND2 ASN A 135 60.611 18.443 32.779 1.00 0.84 N
-ATOM 954 N ALA A 136 55.831 18.200 33.607 1.00 0.87 N
-ATOM 955 CA ALA A 136 54.762 19.146 33.345 1.00 0.87 C
-ATOM 956 C ALA A 136 55.030 20.101 32.180 1.00 0.87 C
-ATOM 957 O ALA A 136 54.129 20.352 31.386 1.00 0.87 O
-ATOM 958 CB ALA A 136 54.453 19.951 34.626 1.00 0.87 C
-ATOM 959 N ALA A 137 56.270 20.617 32.006 1.00 0.86 N
-ATOM 960 CA ALA A 137 56.631 21.482 30.894 1.00 0.86 C
-ATOM 961 C ALA A 137 56.445 20.797 29.539 1.00 0.86 C
-ATOM 962 O ALA A 137 55.780 21.322 28.655 1.00 0.86 O
-ATOM 963 CB ALA A 137 58.100 21.944 31.048 1.00 0.86 C
-ATOM 964 N GLU A 138 56.939 19.549 29.397 1.00 0.84 N
-ATOM 965 CA GLU A 138 56.765 18.745 28.203 1.00 0.84 C
-ATOM 966 C GLU A 138 55.303 18.411 27.902 1.00 0.84 C
-ATOM 967 O GLU A 138 54.836 18.494 26.773 1.00 0.84 O
-ATOM 968 CB GLU A 138 57.582 17.438 28.348 1.00 0.84 C
-ATOM 969 CG GLU A 138 57.384 16.455 27.167 1.00 0.84 C
-ATOM 970 CD GLU A 138 58.353 15.275 27.148 1.00 0.84 C
-ATOM 971 OE1 GLU A 138 59.080 15.013 28.133 1.00 0.84 O
-ATOM 972 OE2 GLU A 138 58.315 14.548 26.117 1.00 0.84 O
-ATOM 973 N ILE A 139 54.512 18.048 28.938 1.00 0.89 N
-ATOM 974 CA ILE A 139 53.070 17.832 28.811 1.00 0.89 C
-ATOM 975 C ILE A 139 52.329 19.089 28.371 1.00 0.89 C
-ATOM 976 O ILE A 139 51.429 19.030 27.532 1.00 0.89 O
-ATOM 977 CB ILE A 139 52.466 17.313 30.115 1.00 0.89 C
-ATOM 978 CG1 ILE A 139 53.039 15.918 30.468 1.00 0.89 C
-ATOM 979 CG2 ILE A 139 50.916 17.273 30.079 1.00 0.89 C
-ATOM 980 CD1 ILE A 139 52.567 14.782 29.547 1.00 0.89 C
-ATOM 981 N THR A 140 52.714 20.269 28.898 1.00 0.90 N
-ATOM 982 CA THR A 140 52.188 21.575 28.498 1.00 0.90 C
-ATOM 983 C THR A 140 52.391 21.866 27.029 1.00 0.90 C
-ATOM 984 O THR A 140 51.435 22.272 26.350 1.00 0.90 O
-ATOM 985 CB THR A 140 52.824 22.722 29.276 1.00 0.90 C
-ATOM 986 OG1 THR A 140 52.491 22.631 30.646 1.00 0.90 O
-ATOM 987 CG2 THR A 140 52.296 24.098 28.878 1.00 0.90 C
-ATOM 988 N ASP A 141 53.597 21.614 26.478 1.00 0.87 N
-ATOM 989 CA ASP A 141 53.877 21.755 25.059 1.00 0.87 C
-ATOM 990 C ASP A 141 53.023 20.814 24.210 1.00 0.87 C
-ATOM 991 O ASP A 141 52.389 21.205 23.221 1.00 0.87 O
-ATOM 992 CB ASP A 141 55.358 21.391 24.760 1.00 0.87 C
-ATOM 993 CG ASP A 141 56.382 22.298 25.422 1.00 0.87 C
-ATOM 994 OD1 ASP A 141 56.020 23.389 25.921 1.00 0.87 O
-ATOM 995 OD2 ASP A 141 57.569 21.882 25.409 1.00 0.87 O
-ATOM 996 N LYS A 142 52.944 19.528 24.603 1.00 0.87 N
-ATOM 997 CA LYS A 142 52.302 18.488 23.823 1.00 0.87 C
-ATOM 998 C LYS A 142 50.793 18.473 23.863 1.00 0.87 C
-ATOM 999 O LYS A 142 50.145 18.034 22.921 1.00 0.87 O
-ATOM 1000 CB LYS A 142 52.827 17.112 24.249 1.00 0.87 C
-ATOM 1001 CG LYS A 142 54.314 17.020 23.914 1.00 0.87 C
-ATOM 1002 CD LYS A 142 54.861 15.601 24.024 1.00 0.87 C
-ATOM 1003 CE LYS A 142 56.228 15.511 23.350 1.00 0.87 C
-ATOM 1004 NZ LYS A 142 57.044 14.445 23.931 1.00 0.87 N
-ATOM 1005 N LEU A 143 50.182 19.019 24.926 1.00 0.89 N
-ATOM 1006 CA LEU A 143 48.748 19.194 24.959 1.00 0.89 C
-ATOM 1007 C LEU A 143 48.386 20.541 24.377 1.00 0.89 C
-ATOM 1008 O LEU A 143 47.212 20.853 24.198 1.00 0.89 O
-ATOM 1009 CB LEU A 143 48.200 19.113 26.398 1.00 0.89 C
-ATOM 1010 CG LEU A 143 48.317 17.731 27.077 1.00 0.89 C
-ATOM 1011 CD1 LEU A 143 47.713 17.859 28.484 1.00 0.89 C
-ATOM 1012 CD2 LEU A 143 47.630 16.598 26.290 1.00 0.89 C
-ATOM 1013 N GLY A 144 49.381 21.369 23.999 1.00 0.89 N
-ATOM 1014 CA GLY A 144 49.116 22.634 23.345 1.00 0.89 C
-ATOM 1015 C GLY A 144 48.589 23.712 24.242 1.00 0.89 C
-ATOM 1016 O GLY A 144 47.918 24.620 23.771 1.00 0.89 O
-ATOM 1017 N LEU A 145 48.860 23.674 25.557 1.00 0.87 N
-ATOM 1018 CA LEU A 145 48.245 24.602 26.499 1.00 0.87 C
-ATOM 1019 C LEU A 145 48.676 26.049 26.304 1.00 0.87 C
-ATOM 1020 O LEU A 145 47.906 26.986 26.515 1.00 0.87 O
-ATOM 1021 CB LEU A 145 48.485 24.193 27.964 1.00 0.87 C
-ATOM 1022 CG LEU A 145 48.158 22.723 28.293 1.00 0.87 C
-ATOM 1023 CD1 LEU A 145 48.409 22.446 29.781 1.00 0.87 C
-ATOM 1024 CD2 LEU A 145 46.714 22.354 27.915 1.00 0.87 C
-ATOM 1025 N HIS A 146 49.906 26.280 25.807 1.00 0.80 N
-ATOM 1026 CA HIS A 146 50.402 27.600 25.444 1.00 0.80 C
-ATOM 1027 C HIS A 146 49.623 28.266 24.315 1.00 0.80 C
-ATOM 1028 O HIS A 146 49.695 29.483 24.126 1.00 0.80 O
-ATOM 1029 CB HIS A 146 51.864 27.530 24.989 1.00 0.80 C
-ATOM 1030 CG HIS A 146 52.765 27.005 26.047 1.00 0.80 C
-ATOM 1031 ND1 HIS A 146 53.571 25.969 25.682 1.00 0.80 N
-ATOM 1032 CD2 HIS A 146 53.075 27.442 27.301 1.00 0.80 C
-ATOM 1033 CE1 HIS A 146 54.381 25.774 26.705 1.00 0.80 C
-ATOM 1034 NE2 HIS A 146 54.119 26.642 27.710 1.00 0.80 N
-ATOM 1035 N SER A 147 48.860 27.498 23.507 1.00 0.79 N
-ATOM 1036 CA SER A 147 48.021 28.067 22.466 1.00 0.79 C
-ATOM 1037 C SER A 147 46.709 28.627 22.998 1.00 0.79 C
-ATOM 1038 O SER A 147 46.105 29.495 22.362 1.00 0.79 O
-ATOM 1039 CB SER A 147 47.751 27.071 21.296 1.00 0.79 C
-ATOM 1040 OG SER A 147 46.767 26.090 21.620 1.00 0.79 O
-ATOM 1041 N LEU A 148 46.265 28.186 24.197 1.00 0.77 N
-ATOM 1042 CA LEU A 148 45.003 28.544 24.813 1.00 0.77 C
-ATOM 1043 C LEU A 148 45.046 29.926 25.451 1.00 0.77 C
-ATOM 1044 O LEU A 148 44.986 30.086 26.669 1.00 0.77 O
-ATOM 1045 CB LEU A 148 44.585 27.502 25.878 1.00 0.77 C
-ATOM 1046 CG LEU A 148 44.546 26.042 25.393 1.00 0.77 C
-ATOM 1047 CD1 LEU A 148 44.265 25.133 26.601 1.00 0.77 C
-ATOM 1048 CD2 LEU A 148 43.517 25.823 24.268 1.00 0.77 C
-ATOM 1049 N ARG A 149 45.155 30.980 24.630 1.00 0.62 N
-ATOM 1050 CA ARG A 149 45.345 32.351 25.066 1.00 0.62 C
-ATOM 1051 C ARG A 149 44.150 32.989 25.782 1.00 0.62 C
-ATOM 1052 O ARG A 149 44.333 33.835 26.658 1.00 0.62 O
-ATOM 1053 CB ARG A 149 45.835 33.174 23.849 1.00 0.62 C
-ATOM 1054 CG ARG A 149 47.313 32.863 23.511 1.00 0.62 C
-ATOM 1055 CD ARG A 149 47.820 33.498 22.204 1.00 0.62 C
-ATOM 1056 NE ARG A 149 48.032 32.429 21.161 1.00 0.62 N
-ATOM 1057 CZ ARG A 149 49.067 31.577 21.136 1.00 0.62 C
-ATOM 1058 NH1 ARG A 149 50.019 31.608 22.061 1.00 0.62 N
-ATOM 1059 NH2 ARG A 149 49.128 30.644 20.189 1.00 0.62 N
-ATOM 1060 N HIS A 150 42.903 32.583 25.470 1.00 0.67 N
-ATOM 1061 CA HIS A 150 41.697 33.166 26.057 1.00 0.67 C
-ATOM 1062 C HIS A 150 41.031 32.221 27.029 1.00 0.67 C
-ATOM 1063 O HIS A 150 39.806 32.190 27.145 1.00 0.67 O
-ATOM 1064 CB HIS A 150 40.625 33.551 25.010 1.00 0.67 C
-ATOM 1065 CG HIS A 150 41.086 34.548 24.010 1.00 0.67 C
-ATOM 1066 ND1 HIS A 150 41.916 35.569 24.402 1.00 0.67 N
-ATOM 1067 CD2 HIS A 150 40.750 34.683 22.698 1.00 0.67 C
-ATOM 1068 CE1 HIS A 150 42.083 36.313 23.329 1.00 0.67 C
-ATOM 1069 NE2 HIS A 150 41.398 35.819 22.274 1.00 0.67 N
-ATOM 1070 N ARG A 151 41.796 31.371 27.723 1.00 0.72 N
-ATOM 1071 CA ARG A 151 41.244 30.341 28.569 1.00 0.72 C
-ATOM 1072 C ARG A 151 41.997 30.386 29.875 1.00 0.72 C
-ATOM 1073 O ARG A 151 43.212 30.511 29.899 1.00 0.72 O
-ATOM 1074 CB ARG A 151 41.447 28.977 27.857 1.00 0.72 C
-ATOM 1075 CG ARG A 151 41.176 27.672 28.649 1.00 0.72 C
-ATOM 1076 CD ARG A 151 39.705 27.267 28.835 1.00 0.72 C
-ATOM 1077 NE ARG A 151 39.097 27.068 27.473 1.00 0.72 N
-ATOM 1078 CZ ARG A 151 37.800 26.793 27.282 1.00 0.72 C
-ATOM 1079 NH1 ARG A 151 36.972 26.623 28.304 1.00 0.72 N
-ATOM 1080 NH2 ARG A 151 37.295 26.648 26.057 1.00 0.72 N
-ATOM 1081 N ASN A 152 41.292 30.286 31.018 1.00 0.85 N
-ATOM 1082 CA ASN A 152 41.951 30.234 32.304 1.00 0.85 C
-ATOM 1083 C ASN A 152 42.366 28.791 32.565 1.00 0.85 C
-ATOM 1084 O ASN A 152 41.513 27.911 32.695 1.00 0.85 O
-ATOM 1085 CB ASN A 152 40.967 30.767 33.377 1.00 0.85 C
-ATOM 1086 CG ASN A 152 41.643 30.894 34.736 1.00 0.85 C
-ATOM 1087 OD1 ASN A 152 42.846 30.781 34.887 1.00 0.85 O
-ATOM 1088 ND2 ASN A 152 40.797 31.155 35.763 1.00 0.85 N
-ATOM 1089 N TRP A 153 43.686 28.516 32.612 1.00 0.85 N
-ATOM 1090 CA TRP A 153 44.176 27.170 32.779 1.00 0.85 C
-ATOM 1091 C TRP A 153 45.352 27.060 33.721 1.00 0.85 C
-ATOM 1092 O TRP A 153 46.073 28.014 34.002 1.00 0.85 O
-ATOM 1093 CB TRP A 153 44.507 26.476 31.423 1.00 0.85 C
-ATOM 1094 CG TRP A 153 45.626 27.103 30.599 1.00 0.85 C
-ATOM 1095 CD1 TRP A 153 45.521 28.088 29.658 1.00 0.85 C
-ATOM 1096 CD2 TRP A 153 47.020 26.766 30.689 1.00 0.85 C
-ATOM 1097 NE1 TRP A 153 46.760 28.394 29.159 1.00 0.85 N
-ATOM 1098 CE2 TRP A 153 47.704 27.610 29.773 1.00 0.85 C
-ATOM 1099 CE3 TRP A 153 47.719 25.843 31.460 1.00 0.85 C
-ATOM 1100 CZ2 TRP A 153 49.080 27.533 29.635 1.00 0.85 C
-ATOM 1101 CZ3 TRP A 153 49.113 25.784 31.333 1.00 0.85 C
-ATOM 1102 CH2 TRP A 153 49.788 26.617 30.426 1.00 0.85 C
-ATOM 1103 N TYR A 154 45.550 25.838 34.236 1.00 0.88 N
-ATOM 1104 CA TYR A 154 46.633 25.517 35.127 1.00 0.88 C
-ATOM 1105 C TYR A 154 47.017 24.078 34.887 1.00 0.88 C
-ATOM 1106 O TYR A 154 46.158 23.242 34.591 1.00 0.88 O
-ATOM 1107 CB TYR A 154 46.139 25.709 36.576 1.00 0.88 C
-ATOM 1108 CG TYR A 154 47.200 25.673 37.630 1.00 0.88 C
-ATOM 1109 CD1 TYR A 154 47.878 26.853 37.971 1.00 0.88 C
-ATOM 1110 CD2 TYR A 154 47.453 24.503 38.360 1.00 0.88 C
-ATOM 1111 CE1 TYR A 154 48.784 26.868 39.040 1.00 0.88 C
-ATOM 1112 CE2 TYR A 154 48.361 24.515 39.426 1.00 0.88 C
-ATOM 1113 CZ TYR A 154 49.021 25.698 39.766 1.00 0.88 C
-ATOM 1114 OH TYR A 154 49.908 25.702 40.857 1.00 0.88 O
-ATOM 1115 N ILE A 155 48.309 23.731 35.002 1.00 0.90 N
-ATOM 1116 CA ILE A 155 48.749 22.354 34.918 1.00 0.90 C
-ATOM 1117 C ILE A 155 49.389 21.980 36.232 1.00 0.90 C
-ATOM 1118 O ILE A 155 50.201 22.716 36.792 1.00 0.90 O
-ATOM 1119 CB ILE A 155 49.662 22.050 33.732 1.00 0.90 C
-ATOM 1120 CG1 ILE A 155 49.913 20.525 33.606 1.00 0.90 C
-ATOM 1121 CG2 ILE A 155 50.971 22.875 33.800 1.00 0.90 C
-ATOM 1122 CD1 ILE A 155 50.515 20.120 32.258 1.00 0.90 C
-ATOM 1123 N GLN A 156 49.004 20.823 36.784 1.00 0.87 N
-ATOM 1124 CA GLN A 156 49.495 20.341 38.048 1.00 0.87 C
-ATOM 1125 C GLN A 156 50.117 18.971 37.850 1.00 0.87 C
-ATOM 1126 O GLN A 156 49.488 18.051 37.328 1.00 0.87 O
-ATOM 1127 CB GLN A 156 48.317 20.254 39.045 1.00 0.87 C
-ATOM 1128 CG GLN A 156 48.662 19.644 40.419 1.00 0.87 C
-ATOM 1129 CD GLN A 156 49.626 20.518 41.219 1.00 0.87 C
-ATOM 1130 OE1 GLN A 156 49.366 21.695 41.480 1.00 0.87 O
-ATOM 1131 NE2 GLN A 156 50.785 19.951 41.623 1.00 0.87 N
-ATOM 1132 N ALA A 157 51.386 18.789 38.266 1.00 0.90 N
-ATOM 1133 CA ALA A 157 52.015 17.491 38.395 1.00 0.90 C
-ATOM 1134 C ALA A 157 51.362 16.658 39.494 1.00 0.90 C
-ATOM 1135 O ALA A 157 51.187 17.157 40.608 1.00 0.90 O
-ATOM 1136 CB ALA A 157 53.494 17.727 38.757 1.00 0.90 C
-ATOM 1137 N THR A 158 50.976 15.394 39.222 1.00 0.89 N
-ATOM 1138 CA THR A 158 50.285 14.571 40.207 1.00 0.89 C
-ATOM 1139 C THR A 158 50.770 13.137 40.219 1.00 0.89 C
-ATOM 1140 O THR A 158 51.263 12.585 39.244 1.00 0.89 O
-ATOM 1141 CB THR A 158 48.762 14.520 40.060 1.00 0.89 C
-ATOM 1142 OG1 THR A 158 48.322 14.032 38.806 1.00 0.89 O
-ATOM 1143 CG2 THR A 158 48.177 15.925 40.156 1.00 0.89 C
-ATOM 1144 N CYS A 159 50.591 12.488 41.385 1.00 0.89 N
-ATOM 1145 CA CYS A 159 50.539 11.048 41.476 1.00 0.89 C
-ATOM 1146 C CYS A 159 49.208 10.730 42.146 1.00 0.89 C
-ATOM 1147 O CYS A 159 48.988 10.955 43.321 1.00 0.89 O
-ATOM 1148 CB CYS A 159 51.747 10.463 42.265 1.00 0.89 C
-ATOM 1149 SG CYS A 159 51.692 8.654 42.470 1.00 0.89 S
-ATOM 1150 N ALA A 160 48.241 10.199 41.369 1.00 0.92 N
-ATOM 1151 CA ALA A 160 46.922 9.877 41.876 1.00 0.92 C
-ATOM 1152 C ALA A 160 46.856 8.719 42.874 1.00 0.92 C
-ATOM 1153 O ALA A 160 45.972 8.669 43.736 1.00 0.92 O
-ATOM 1154 CB ALA A 160 46.005 9.564 40.682 1.00 0.92 C
-ATOM 1155 N THR A 161 47.777 7.737 42.786 1.00 0.87 N
-ATOM 1156 CA THR A 161 47.872 6.611 43.713 1.00 0.87 C
-ATOM 1157 C THR A 161 48.263 7.063 45.109 1.00 0.87 C
-ATOM 1158 O THR A 161 47.593 6.672 46.073 1.00 0.87 O
-ATOM 1159 CB THR A 161 48.805 5.503 43.225 1.00 0.87 C
-ATOM 1160 OG1 THR A 161 49.973 6.075 42.674 1.00 0.87 O
-ATOM 1161 CG2 THR A 161 48.114 4.734 42.091 1.00 0.87 C
-ATOM 1162 N SER A 162 49.277 7.948 45.259 1.00 0.87 N
-ATOM 1163 CA SER A 162 49.712 8.527 46.531 1.00 0.87 C
-ATOM 1164 C SER A 162 48.832 9.677 46.983 1.00 0.87 C
-ATOM 1165 O SER A 162 48.581 9.856 48.172 1.00 0.87 O
-ATOM 1166 CB SER A 162 51.198 8.995 46.503 1.00 0.87 C
-ATOM 1167 OG SER A 162 51.447 9.976 45.499 1.00 0.87 O
-ATOM 1168 N GLY A 163 48.284 10.452 46.030 1.00 0.89 N
-ATOM 1169 CA GLY A 163 47.488 11.644 46.280 1.00 0.89 C
-ATOM 1170 C GLY A 163 48.264 12.916 46.083 1.00 0.89 C
-ATOM 1171 O GLY A 163 47.657 13.989 46.111 1.00 0.89 O
-ATOM 1172 N ASP A 164 49.596 12.849 45.850 1.00 0.88 N
-ATOM 1173 CA ASP A 164 50.462 14.004 45.671 1.00 0.88 C
-ATOM 1174 C ASP A 164 50.028 14.894 44.512 1.00 0.88 C
-ATOM 1175 O ASP A 164 49.793 14.438 43.394 1.00 0.88 O
-ATOM 1176 CB ASP A 164 51.959 13.624 45.446 1.00 0.88 C
-ATOM 1177 CG ASP A 164 52.631 13.037 46.676 1.00 0.88 C
-ATOM 1178 OD1 ASP A 164 51.924 12.619 47.621 1.00 0.88 O
-ATOM 1179 OD2 ASP A 164 53.884 12.942 46.634 1.00 0.88 O
-ATOM 1180 N GLY A 165 49.885 16.210 44.774 1.00 0.90 N
-ATOM 1181 CA GLY A 165 49.548 17.206 43.771 1.00 0.90 C
-ATOM 1182 C GLY A 165 48.066 17.371 43.556 1.00 0.90 C
-ATOM 1183 O GLY A 165 47.631 18.380 42.990 1.00 0.90 O
-ATOM 1184 N LEU A 166 47.207 16.417 43.968 1.00 0.89 N
-ATOM 1185 CA LEU A 166 45.779 16.491 43.690 1.00 0.89 C
-ATOM 1186 C LEU A 166 45.088 17.655 44.349 1.00 0.89 C
-ATOM 1187 O LEU A 166 44.381 18.421 43.699 1.00 0.89 O
-ATOM 1188 CB LEU A 166 45.013 15.226 44.150 1.00 0.89 C
-ATOM 1189 CG LEU A 166 45.394 13.936 43.406 1.00 0.89 C
-ATOM 1190 CD1 LEU A 166 44.555 12.774 43.958 1.00 0.89 C
-ATOM 1191 CD2 LEU A 166 45.198 14.061 41.886 1.00 0.89 C
-ATOM 1192 N TYR A 167 45.309 17.829 45.660 1.00 0.81 N
-ATOM 1193 CA TYR A 167 44.640 18.843 46.439 1.00 0.81 C
-ATOM 1194 C TYR A 167 45.108 20.228 46.052 1.00 0.81 C
-ATOM 1195 O TYR A 167 44.284 21.119 45.882 1.00 0.81 O
-ATOM 1196 CB TYR A 167 44.703 18.544 47.955 1.00 0.81 C
-ATOM 1197 CG TYR A 167 44.033 17.218 48.223 1.00 0.81 C
-ATOM 1198 CD1 TYR A 167 42.658 17.076 47.980 1.00 0.81 C
-ATOM 1199 CD2 TYR A 167 44.749 16.106 48.700 1.00 0.81 C
-ATOM 1200 CE1 TYR A 167 42.001 15.868 48.242 1.00 0.81 C
-ATOM 1201 CE2 TYR A 167 44.097 14.888 48.948 1.00 0.81 C
-ATOM 1202 CZ TYR A 167 42.722 14.775 48.719 1.00 0.81 C
-ATOM 1203 OH TYR A 167 42.044 13.567 48.948 1.00 0.81 O
-ATOM 1204 N GLU A 168 46.412 20.413 45.761 1.00 0.84 N
-ATOM 1205 CA GLU A 168 46.972 21.651 45.256 1.00 0.84 C
-ATOM 1206 C GLU A 168 46.322 22.116 43.955 1.00 0.84 C
-ATOM 1207 O GLU A 168 45.978 23.293 43.783 1.00 0.84 O
-ATOM 1208 CB GLU A 168 48.500 21.493 45.003 1.00 0.84 C
-ATOM 1209 CG GLU A 168 49.357 21.176 46.261 1.00 0.84 C
-ATOM 1210 CD GLU A 168 49.336 19.729 46.763 1.00 0.84 C
-ATOM 1211 OE1 GLU A 168 48.591 18.880 46.207 1.00 0.84 O
-ATOM 1212 OE2 GLU A 168 50.099 19.459 47.722 1.00 0.84 O
-ATOM 1213 N GLY A 169 46.073 21.187 43.010 1.00 0.89 N
-ATOM 1214 CA GLY A 169 45.367 21.498 41.770 1.00 0.89 C
-ATOM 1215 C GLY A 169 43.898 21.803 41.949 1.00 0.89 C
-ATOM 1216 O GLY A 169 43.355 22.711 41.317 1.00 0.89 O
-ATOM 1217 N LEU A 170 43.204 21.060 42.833 1.00 0.79 N
-ATOM 1218 CA LEU A 170 41.816 21.314 43.184 1.00 0.79 C
-ATOM 1219 C LEU A 170 41.611 22.623 43.914 1.00 0.79 C
-ATOM 1220 O LEU A 170 40.645 23.328 43.623 1.00 0.79 O
-ATOM 1221 CB LEU A 170 41.186 20.166 44.002 1.00 0.79 C
-ATOM 1222 CG LEU A 170 41.178 18.820 43.251 1.00 0.79 C
-ATOM 1223 CD1 LEU A 170 40.770 17.680 44.190 1.00 0.79 C
-ATOM 1224 CD2 LEU A 170 40.305 18.846 41.983 1.00 0.79 C
-ATOM 1225 N ASP A 171 42.510 23.008 44.836 1.00 0.80 N
-ATOM 1226 CA ASP A 171 42.508 24.278 45.530 1.00 0.80 C
-ATOM 1227 C ASP A 171 42.657 25.460 44.585 1.00 0.80 C
-ATOM 1228 O ASP A 171 41.938 26.455 44.701 1.00 0.80 O
-ATOM 1229 CB ASP A 171 43.614 24.285 46.612 1.00 0.80 C
-ATOM 1230 CG ASP A 171 43.189 23.479 47.834 1.00 0.80 C
-ATOM 1231 OD1 ASP A 171 42.034 22.971 47.873 1.00 0.80 O
-ATOM 1232 OD2 ASP A 171 44.021 23.406 48.771 1.00 0.80 O
-ATOM 1233 N TRP A 172 43.538 25.354 43.559 1.00 0.80 N
-ATOM 1234 CA TRP A 172 43.582 26.338 42.487 1.00 0.80 C
-ATOM 1235 C TRP A 172 42.248 26.446 41.765 1.00 0.80 C
-ATOM 1236 O TRP A 172 41.708 27.549 41.627 1.00 0.80 O
-ATOM 1237 CB TRP A 172 44.693 26.007 41.440 1.00 0.80 C
-ATOM 1238 CG TRP A 172 44.796 27.003 40.272 1.00 0.80 C
-ATOM 1239 CD1 TRP A 172 45.483 28.184 40.229 1.00 0.80 C
-ATOM 1240 CD2 TRP A 172 44.070 26.904 39.032 1.00 0.80 C
-ATOM 1241 NE1 TRP A 172 45.214 28.842 39.049 1.00 0.80 N
-ATOM 1242 CE2 TRP A 172 44.352 28.088 38.293 1.00 0.80 C
-ATOM 1243 CE3 TRP A 172 43.220 25.934 38.507 1.00 0.80 C
-ATOM 1244 CZ2 TRP A 172 43.792 28.289 37.040 1.00 0.80 C
-ATOM 1245 CZ3 TRP A 172 42.641 26.152 37.251 1.00 0.80 C
-ATOM 1246 CH2 TRP A 172 42.934 27.311 36.517 1.00 0.80 C
-ATOM 1247 N LEU A 173 41.652 25.309 41.352 1.00 0.84 N
-ATOM 1248 CA LEU A 173 40.399 25.263 40.626 1.00 0.84 C
-ATOM 1249 C LEU A 173 39.252 25.852 41.418 1.00 0.84 C
-ATOM 1250 O LEU A 173 38.515 26.688 40.913 1.00 0.84 O
-ATOM 1251 CB LEU A 173 40.079 23.806 40.227 1.00 0.84 C
-ATOM 1252 CG LEU A 173 38.804 23.612 39.379 1.00 0.84 C
-ATOM 1253 CD1 LEU A 173 38.826 24.402 38.056 1.00 0.84 C
-ATOM 1254 CD2 LEU A 173 38.612 22.113 39.113 1.00 0.84 C
-ATOM 1255 N SER A 174 39.159 25.490 42.715 1.00 0.76 N
-ATOM 1256 CA SER A 174 38.220 26.022 43.697 1.00 0.76 C
-ATOM 1257 C SER A 174 38.188 27.534 43.715 1.00 0.76 C
-ATOM 1258 O SER A 174 37.135 28.142 43.525 1.00 0.76 O
-ATOM 1259 CB SER A 174 38.630 25.553 45.128 1.00 0.76 C
-ATOM 1260 OG SER A 174 37.597 24.813 45.775 1.00 0.76 O
-ATOM 1261 N ASN A 175 39.371 28.165 43.858 1.00 0.77 N
-ATOM 1262 CA ASN A 175 39.558 29.604 43.903 1.00 0.77 C
-ATOM 1263 C ASN A 175 39.235 30.302 42.578 1.00 0.77 C
-ATOM 1264 O ASN A 175 38.771 31.439 42.544 1.00 0.77 O
-ATOM 1265 CB ASN A 175 41.010 29.891 44.378 1.00 0.77 C
-ATOM 1266 CG ASN A 175 41.291 31.377 44.531 1.00 0.77 C
-ATOM 1267 OD1 ASN A 175 40.693 32.073 45.369 1.00 0.77 O
-ATOM 1268 ND2 ASN A 175 42.226 31.927 43.738 1.00 0.77 N
-ATOM 1269 N GLN A 176 39.471 29.663 41.417 1.00 0.78 N
-ATOM 1270 CA GLN A 176 39.061 30.242 40.143 1.00 0.78 C
-ATOM 1271 C GLN A 176 37.559 30.375 39.986 1.00 0.78 C
-ATOM 1272 O GLN A 176 37.055 31.292 39.327 1.00 0.78 O
-ATOM 1273 CB GLN A 176 39.595 29.438 38.941 1.00 0.78 C
-ATOM 1274 CG GLN A 176 41.134 29.365 38.885 1.00 0.78 C
-ATOM 1275 CD GLN A 176 41.791 30.731 39.042 1.00 0.78 C
-ATOM 1276 OE1 GLN A 176 41.364 31.731 38.431 1.00 0.78 O
-ATOM 1277 NE2 GLN A 176 42.852 30.838 39.854 1.00 0.78 N
-ATOM 1278 N LEU A 177 36.810 29.442 40.596 1.00 0.73 N
-ATOM 1279 CA LEU A 177 35.371 29.423 40.526 1.00 0.73 C
-ATOM 1280 C LEU A 177 34.664 30.439 41.382 1.00 0.73 C
-ATOM 1281 O LEU A 177 33.499 30.696 41.095 1.00 0.73 O
-ATOM 1282 CB LEU A 177 34.798 28.058 40.900 1.00 0.73 C
-ATOM 1283 CG LEU A 177 35.288 26.935 39.991 1.00 0.73 C
-ATOM 1284 CD1 LEU A 177 34.703 25.642 40.538 1.00 0.73 C
-ATOM 1285 CD2 LEU A 177 34.950 27.143 38.502 1.00 0.73 C
-ATOM 1286 N ARG A 178 35.355 31.014 42.389 1.00 0.65 N
-ATOM 1287 CA ARG A 178 35.180 32.339 42.946 1.00 0.65 C
-ATOM 1288 C ARG A 178 35.673 32.416 44.405 1.00 0.65 C
-ATOM 1289 O ARG A 178 36.036 31.365 44.994 1.00 0.65 O
-ATOM 1290 CB ARG A 178 33.785 33.023 42.841 1.00 0.65 C
-ATOM 1291 CG ARG A 178 33.762 34.205 41.851 1.00 0.65 C
-ATOM 1292 CD ARG A 178 33.770 33.863 40.346 1.00 0.65 C
-ATOM 1293 NE ARG A 178 35.069 34.273 39.698 1.00 0.65 N
-ATOM 1294 CZ ARG A 178 35.459 35.542 39.510 1.00 0.65 C
-ATOM 1295 NH1 ARG A 178 34.724 36.555 39.952 1.00 0.65 N
-ATOM 1296 NH2 ARG A 178 36.626 35.798 38.927 1.00 0.65 N
-ATOM 1297 OXT ARG A 178 35.689 33.566 44.928 1.00 0.65 O
-TER 1298 ARG A 178
-HETATM 1299 PB GDP _ 2 40.959 5.647 34.203 1.00 26.65 P
-HETATM 1300 O1B GDP _ 2 39.812 5.745 35.229 1.00 23.14 O
-HETATM 1301 O2B GDP _ 2 41.324 7.075 33.770 1.00 24.54 O
-HETATM 1302 O3B GDP _ 2 40.671 4.776 33.025 1.00 26.86 O
-HETATM 1303 O3A GDP _ 2 42.273 5.141 34.991 1.00 26.93 O
-HETATM 1304 PA GDP _ 2 42.449 4.434 36.420 1.00 25.42 P
-HETATM 1305 O1A GDP _ 2 42.195 5.368 37.531 1.00 25.37 O
-HETATM 1306 O2A GDP _ 2 41.641 3.167 36.312 1.00 22.26 O
-HETATM 1307 O5' GDP _ 2 44.032 4.128 36.422 1.00 25.12 O
-HETATM 1308 C5' GDP _ 2 44.568 3.244 35.449 1.00 26.46 C
-HETATM 1309 C4' GDP _ 2 45.797 2.571 36.095 1.00 25.28 C
-HETATM 1310 O4' GDP _ 2 46.833 3.501 36.406 1.00 24.66 O
-HETATM 1311 C3' GDP _ 2 45.478 1.842 37.383 1.00 29.90 C
-HETATM 1312 O3' GDP _ 2 46.167 0.614 37.363 1.00 31.03 O
-HETATM 1313 C2' GDP _ 2 45.941 2.788 38.438 1.00 25.67 C
-HETATM 1314 O2' GDP _ 2 46.296 2.280 39.725 1.00 30.62 O
-HETATM 1315 C1' GDP _ 2 47.149 3.428 37.802 1.00 27.70 C
-HETATM 1316 N9 GDP _ 2 47.429 4.754 38.220 1.00 25.45 N
-HETATM 1317 C8 GDP _ 2 46.534 5.839 38.361 1.00 27.14 C
-HETATM 1318 N7 GDP _ 2 47.232 6.903 38.706 1.00 26.56 N
-HETATM 1319 C5 GDP _ 2 48.547 6.528 38.768 1.00 27.14 C
-HETATM 1320 C6 GDP _ 2 49.747 7.199 39.074 1.00 28.10 C
-HETATM 1321 O6 GDP _ 2 49.825 8.375 39.365 1.00 27.75 O
-HETATM 1322 N1 GDP _ 2 50.924 6.499 39.079 1.00 29.09 N
-HETATM 1323 C2 GDP _ 2 50.949 5.171 38.751 1.00 30.40 C
-HETATM 1324 N2 GDP _ 2 52.149 4.551 38.574 1.00 33.37 N
-HETATM 1325 N3 GDP _ 2 49.797 4.522 38.450 1.00 29.29 N
-HETATM 1326 C4 GDP _ 2 48.633 5.195 38.478 1.00 27.14 C
-CONECT 1299 1300 1301 1302 1303
-CONECT 1300 1299
-CONECT 1301 1299
-CONECT 1302 1299
-CONECT 1303 1299 1304
-CONECT 1304 1303 1305 1306 1307
-CONECT 1305 1304
-CONECT 1306 1304
-CONECT 1307 1304 1308
-CONECT 1308 1307 1309
-CONECT 1309 1308 1310 1311
-CONECT 1310 1309 1315
-CONECT 1311 1309 1312 1313
-CONECT 1312 1311
-CONECT 1313 1311 1314 1315
-CONECT 1314 1313
-CONECT 1315 1310 1313 1316
-CONECT 1316 1315 1317 1326
-CONECT 1317 1316 1318
-CONECT 1318 1317 1319
-CONECT 1319 1318 1320 1326
-CONECT 1320 1319 1321 1322
-CONECT 1321 1320
-CONECT 1322 1320 1323
-CONECT 1323 1322 1324 1325
-CONECT 1324 1323
-CONECT 1325 1323 1326
-CONECT 1326 1316 1319 1325
-END
diff --git a/modules/mol/base/doc/entity.rst b/modules/mol/base/doc/entity.rst
index 173ea4a9296c87a2f96345d1857aa9edf3b3189a..657125a2fa11c289dcfb3339d22cfdae4ccd561a 100644
--- a/modules/mol/base/doc/entity.rst
+++ b/modules/mol/base/doc/entity.rst
@@ -484,6 +484,15 @@ The Handle Classes
:type: :class:`ChainType`.
+ .. attribute:: hash_code
+
+ A unique identifier for this chain. Note that a deep copy of an entity (see
+ :meth:`EntityHandle.Copy`) will have chains with differing identifiers.
+ Shallow copies of the entity preserve the identifier.
+ Also available as :meth:`GetHashCode`.
+
+ :type: int
+
.. attribute:: valid
Validity of handle.
@@ -558,6 +567,12 @@ The Handle Classes
See :attr:`description`
+ .. method:: GetHashCode()
+
+ See :attr:`hash_code`
+
+ :rtype: int
+
.. method:: IsValid()
See :attr:`valid`
@@ -784,6 +799,15 @@ The Handle Classes
:type: :class:`~ost.geom.Vec3`
+ .. attribute:: hash_code
+
+ A unique identifier for this residue. Note that a deep copy of an entity (see
+ :meth:`EntityHandle.Copy`) will have residues with differing identifiers.
+ Shallow copies of the entity preserve the identifier. Also available as
+ :meth:`GetHashCode`.
+
+ :type: int
+
.. attribute:: valid
Validity of handle.
@@ -959,6 +983,12 @@ The Handle Classes
See :attr:`central_normal`
+ .. method:: GetHashCode()
+
+ See :attr:`hash_code`
+
+ :rtype: int
+
.. method:: IsValid()
See :attr:`valid`
@@ -1099,7 +1129,8 @@ The Handle Classes
:meth:`EntityHandle.Copy`) will have atoms with differing identifiers.
Shallow copies of the entity preserve the identifier. Atom views on a handle
have different identifiers, but the atom view handles (see
- :attr:`AtomView.handle`) have the same identifier.
+ :attr:`AtomView.handle`) have the same identifier. Also available
+ as :meth:`GetHashCode`.
:type: int
@@ -1331,7 +1362,7 @@ The View Classes
.. class:: EntityView
An entity view represents a structural subset of an :class:`EntityHandle`. For
- an introduction ,see :doc:`../../intro-01`.
+ an introduction, see :doc:`../../intro-01`.
.. attribute:: handle
@@ -1703,6 +1734,14 @@ The View Classes
:type: :class:`ChainHandle`
+ .. attribute:: hash_code
+
+ A unique identifier for this chain view. Note, that this is not the same as
+ for the chain handle (see :attr:`ChainHandle.hash_code`).
+ Also available as :meth:`GetHashCode`.
+
+ :type: int
+
.. attribute:: name
The chain name. The name uniquely identifies the chain in the entity. In
@@ -1863,6 +1902,10 @@ The View Classes
See :attr:`handle`
+ .. method:: GetHashCode()
+
+ See :attr:`hash_code`
+
.. method:: GetMass()
See :attr:`mass`
@@ -1927,6 +1970,14 @@ The View Classes
:type: :class:`ResidueHandle`
+ .. attribute:: hash_code
+
+ A unique identifier for this residue view. Note, that this is not the same as
+ for the residue handle (see :attr:`ResidueHandle.hash_code`).
+ Also available as :meth:`GetHashCode`.
+
+ :type: int
+
.. attribute:: name
qualified_name
number
@@ -1994,6 +2045,10 @@ The View Classes
See :attr:`handle`
+ .. method:: GetHashCode()
+
+ See :attr:`hash_code`
+
.. method:: GetName
GetQualifiedName
GetNumber
@@ -2093,6 +2148,7 @@ The View Classes
A unique identifier for this atom view. Note, that this is not the same as
for the atom handle (see :attr:`AtomHandle.hash_code`).
+ Also available as :meth:`GetHashCode`.
:type: int
diff --git a/modules/mol/base/pymod/export_chain.cc b/modules/mol/base/pymod/export_chain.cc
index b5ce6d91cba30b6a3dab3a83a066f044139e1d41..d358cc19883b7a867620475db820858c2ad26d6d 100644
--- a/modules/mol/base/pymod/export_chain.cc
+++ b/modules/mol/base/pymod/export_chain.cc
@@ -116,6 +116,9 @@ void export_Chain()
.def("GetGeometricEnd", geom_end<ChainHandle>)
.def(self==self)
.def(self!=self)
+ .def("__hash__", &ChainHandle::GetHashCode)
+ .def("GetHashCode", &ChainHandle::GetHashCode)
+ .add_property("hash_code", &ChainHandle::GetHashCode)
;
class_<ChainHandleList>("ChainHandleList", no_init)
diff --git a/modules/mol/base/pymod/export_chain_view.cc b/modules/mol/base/pymod/export_chain_view.cc
index 3587cc57294cbee62aeab82f9bbde471a56ff3e6..7c68ee8f1f459dd9c6c98b440b4497d1cde82281 100644
--- a/modules/mol/base/pymod/export_chain_view.cc
+++ b/modules/mol/base/pymod/export_chain_view.cc
@@ -113,6 +113,9 @@ void export_ChainView()
.add_property("bounds", &ChainView::GetBounds)
.def(self==self)
.def(self!=self)
+ .def("__hash__", &ChainView::GetHashCode)
+ .def("GetHashCode", &ChainView::GetHashCode)
+ .add_property("hash_code", &ChainView::GetHashCode)
;
diff --git a/modules/mol/base/pymod/export_residue_view.cc b/modules/mol/base/pymod/export_residue_view.cc
index 9d14320de594bb3220792085258551f9e1d82cbe..62b8ac413c02cd509300f9c946a3fc41141357c8 100644
--- a/modules/mol/base/pymod/export_residue_view.cc
+++ b/modules/mol/base/pymod/export_residue_view.cc
@@ -94,7 +94,10 @@ void export_ResidueView()
.def("GetGeometricStart", geom_start<ResidueView>)
.def("GetGeometricEnd", geom_end<ResidueView>)
.def("GetBounds", &ResidueView::GetBounds)
- .add_property("bounds", &ResidueView::GetBounds)
+ .add_property("bounds", &ResidueView::GetBounds)
+ .def("__hash__", &ResidueView::GetHashCode)
+ .def("GetHashCode", &ResidueView::GetHashCode)
+ .add_property("hash_code", &ResidueView::GetHashCode)
;
diff --git a/modules/mol/base/src/atom_handle.cc b/modules/mol/base/src/atom_handle.cc
index 25eba43f8feea064693e91fe31c1e65b50593b57..ae3bcf9206a595f2a797a50bfd2be7a8828c461e 100644
--- a/modules/mol/base/src/atom_handle.cc
+++ b/modules/mol/base/src/atom_handle.cc
@@ -116,10 +116,10 @@ AtomHandle AtomHandle::GetHandle() const
return *this;
}
-long AtomHandle::GetHashCode() const
+unsigned long AtomHandle::GetHashCode() const
{
this->CheckValidity();
- return reinterpret_cast<long>(Impl().get());
+ return reinterpret_cast<unsigned long>(Impl().get());
}
}} // ns
diff --git a/modules/mol/base/src/atom_handle.hh b/modules/mol/base/src/atom_handle.hh
index 1dbdf09d5a3d7495fbe8eb5244ff9f986dca66e1..fca1922e908f77cf736e2ea2b681167fd9f38be2 100644
--- a/modules/mol/base/src/atom_handle.hh
+++ b/modules/mol/base/src/atom_handle.hh
@@ -87,7 +87,7 @@ public:
///
/// Get hash code that uniquely identifies every atom. The hash code is
/// identical for all atom views pointing to a given atom.
- long GetHashCode() const;
+ unsigned long GetHashCode() const;
bool operator==(const AtomHandle& ref) const;
bool operator!=(const AtomHandle& ref) const;
diff --git a/modules/mol/base/src/atom_view.cc b/modules/mol/base/src/atom_view.cc
index 2bd424c8e8947f686f08c72bb50e98c3d7bd23be..5fcb7010abbdf1dd20d31e8f104f26accd0f5f15 100644
--- a/modules/mol/base/src/atom_view.cc
+++ b/modules/mol/base/src/atom_view.cc
@@ -161,10 +161,10 @@ void AtomView::RemoveBondInternal(const BondHandle& bond)
}
}
-long AtomView::GetHashCode() const
+unsigned long AtomView::GetHashCode() const
{
this->CheckValidity();
- return reinterpret_cast<long>(data_.get());
+ return reinterpret_cast<unsigned long>(data_.get());
}
}} // ns
diff --git a/modules/mol/base/src/atom_view.hh b/modules/mol/base/src/atom_view.hh
index a853669c1ea0dec9569732c486d6ca2b3b92ff3a..2172453937cddc59c70b4a2439a7129e83d749a2 100644
--- a/modules/mol/base/src/atom_view.hh
+++ b/modules/mol/base/src/atom_view.hh
@@ -87,7 +87,7 @@ public:
///
/// The unique id is the same for all AtomViews pointing to the same atom
/// view data.
- long GetHashCode() const;
+ unsigned long GetHashCode() const;
bool operator==(const AtomView& rhs) const;
bool operator!=(const AtomView& rhs) const;
protected:
diff --git a/modules/mol/base/src/bond_handle.cc b/modules/mol/base/src/bond_handle.cc
index 9dd04ca1220d35e779026f4654c5a5854b5ebc50..f9c95d6887f8858c8a28bb5203b300a94e8ff376 100644
--- a/modules/mol/base/src/bond_handle.cc
+++ b/modules/mol/base/src/bond_handle.cc
@@ -122,6 +122,7 @@ void BondHandle::Apply(EntityViewVisitor& v)
unsigned long BondHandle::GetHashCode() const
{
+ this->CheckValidity();
return reinterpret_cast<unsigned long>(impl_.get());
}
diff --git a/modules/mol/base/src/chain_handle.cc b/modules/mol/base/src/chain_handle.cc
index 5ecc5c1fbdd5fe19d348d1136b88e8116feb6665..bef637465b7fc2e7dffa3e0eb81dcdb986832af6 100644
--- a/modules/mol/base/src/chain_handle.cc
+++ b/modules/mol/base/src/chain_handle.cc
@@ -205,6 +205,7 @@ void ChainHandle::SetInSequence(const int index)
unsigned long ChainHandle::GetHashCode() const
{
+ this->CheckValidity();
return reinterpret_cast<unsigned long>(Impl().get());
}
diff --git a/modules/mol/base/src/chain_view.cc b/modules/mol/base/src/chain_view.cc
index e0c5b5dce051f82ec27f705cfb0ebf07deec7c7f..c8498b1d38099efa32454fb9159fa4a3f2a057a1 100644
--- a/modules/mol/base/src/chain_view.cc
+++ b/modules/mol/base/src/chain_view.cc
@@ -477,5 +477,11 @@ bool ChainView::HasAtoms() const {
return false;
}
+unsigned long ChainView::GetHashCode() const
+{
+ this->CheckValidity();
+ return reinterpret_cast<unsigned long>(data_.get());
+}
+
}} // ns
diff --git a/modules/mol/base/src/chain_view.hh b/modules/mol/base/src/chain_view.hh
index c107261d3c7d4475969ccb4c0a98e8dffb3ec268..6f2c1a337042d83cb24e85d4c796683a343d6ba2 100644
--- a/modules/mol/base/src/chain_view.hh
+++ b/modules/mol/base/src/chain_view.hh
@@ -196,6 +196,12 @@ public:
/// \brief return view based on query String.
/// \sa Query
EntityView Select(const String& query_string, QueryFlags flags=0) const;
+
+ /// \brief get unique id
+ ///
+ /// The unique id is the same for all ChainViews pointing to the same chain
+ /// view data.
+ unsigned long GetHashCode() const;
bool operator==(const ChainView& rhs) const;
bool operator!=(const ChainView& rhs) const;
diff --git a/modules/mol/base/src/residue_handle.cc b/modules/mol/base/src/residue_handle.cc
index a355f7fcfa519cfe2186e236a70750b92e954bb4..ee0a8d0c1b529de874eed1119a68bee3ccc8ea53 100644
--- a/modules/mol/base/src/residue_handle.cc
+++ b/modules/mol/base/src/residue_handle.cc
@@ -210,6 +210,7 @@ double ResidueHandle::GetMass() const
unsigned long ResidueHandle::GetHashCode() const
{
+ this->CheckValidity();
return reinterpret_cast<unsigned long>(Impl().get());
}
diff --git a/modules/mol/base/src/residue_view.cc b/modules/mol/base/src/residue_view.cc
index db550340700e16951cd1dc5a5ca3a6bb0a13c86e..5948a38a479887b76fedc47f85ce76a80951c0f3 100644
--- a/modules/mol/base/src/residue_view.cc
+++ b/modules/mol/base/src/residue_view.cc
@@ -285,4 +285,10 @@ bool ResidueView::HasAtoms() const {
return data_->atoms.size()>0;
}
+unsigned long ResidueView::GetHashCode() const
+{
+ this->CheckValidity();
+ return reinterpret_cast<unsigned long>(data_.get());
+}
+
}} //ns
diff --git a/modules/mol/base/src/residue_view.hh b/modules/mol/base/src/residue_view.hh
index 518de3f1ab5a2ba72722e99377458acbe34d7e17..8268143fa34bdeead462dba753a71c640b83946b 100644
--- a/modules/mol/base/src/residue_view.hh
+++ b/modules/mol/base/src/residue_view.hh
@@ -178,6 +178,12 @@ public:
/// \brief return view based on query String.
/// \sa Query
EntityView Select(const String& query_string, QueryFlags flags=0) const;
+
+ /// \brief get unique id
+ ///
+ /// The unique id is the same for all ResidueViews pointing to the same residue
+ /// view data.
+ unsigned long GetHashCode() const;
bool operator==(const ResidueView& rhs) const;
diff --git a/modules/mol/base/src/transfer_connectivity.cc b/modules/mol/base/src/transfer_connectivity.cc
index 448fde12e4af18822210a6d371d7979a2a289540..4f50390ccc4c0a9d633741d9080c6d887e0721f0 100644
--- a/modules/mol/base/src/transfer_connectivity.cc
+++ b/modules/mol/base/src/transfer_connectivity.cc
@@ -110,24 +110,28 @@ public:
}
// educated guess: we are trying to connect to the previous/next residue
std::map<ResidueHandle, ResidueHandle>::const_iterator j;
- j = to_from_->find(dst_res.GetPrev());
- if (j != to_from_->end()) {
- if (j->second == r) {
- if (CheckInsertionCode(
- j->first.FindAtom(src_atom.GetName()).GetResidue(),
- r, dst_res)) {
- return j->first.FindAtom(src_atom.GetName());
+ if (dst_res.GetPrev().IsValid()) {
+ j = to_from_->find(dst_res.GetPrev());
+ if (j != to_from_->end()) {
+ if (j->second == r) {
+ if (CheckInsertionCode(
+ j->first.FindAtom(src_atom.GetName()).GetResidue(),
+ r, dst_res)) {
+ return j->first.FindAtom(src_atom.GetName());
+ }
}
}
}
- j = to_from_->find(dst_res.GetNext());
- if (j != to_from_->end()) {
- if (j->second == r) {
- if (CheckInsertionCode(
- j->first.FindAtom(src_atom.GetName()).GetResidue(),
- r, dst_res)) {
- return j->first.FindAtom(src_atom.GetName());
- }
+ if (dst_res.GetNext().IsValid()) {
+ j = to_from_->find(dst_res.GetNext());
+ if (j != to_from_->end()) {
+ if (j->second == r) {
+ if (CheckInsertionCode(
+ j->first.FindAtom(src_atom.GetName()).GetResidue(),
+ r, dst_res)) {
+ return j->first.FindAtom(src_atom.GetName());
+ }
+ }
}
}
// still nothing. scan linearly through all residues.
diff --git a/modules/mol/base/tests/CMakeLists.txt b/modules/mol/base/tests/CMakeLists.txt
index 0f756cd3c159d204d93c4653e513be0599ca5ac8..591eadd8617e46e8ce233a42dfc9f7b67ffd4df6 100644
--- a/modules/mol/base/tests/CMakeLists.txt
+++ b/modules/mol/base/tests/CMakeLists.txt
@@ -14,6 +14,7 @@ set(OST_MOL_BASE_UNIT_TESTS
test_transfer_connectivity.cc
test_view_op.cc
tests.cc
+ test_invalid.py
)
if (USE_NUMPY)
diff --git a/modules/mol/base/tests/test_invalid.py b/modules/mol/base/tests/test_invalid.py
new file mode 100644
index 0000000000000000000000000000000000000000..abeaa979f8e284fe1025e8a2d35b8ec0b649123b
--- /dev/null
+++ b/modules/mol/base/tests/test_invalid.py
@@ -0,0 +1,136 @@
+import unittest
+from ost import geom, mol
+
+
+class TestInvalidHandleOrView(unittest.TestCase):
+ """ Test some basic behavior of invalid (chain|residue|atom|bond)
+ (view|handle)s. in Python. This test checks the behavior
+ of valid and IsValid() as well as presence and behavior of hash_code
+ and GetHashCode() on relevant handles."""
+
+ def setUp(self):
+ """ Setup some test data."""
+ # Create an entity with 3 atoms and 1 bond.
+ self.entity = mol.CreateEntity()
+ ed = self.entity.EditXCS()
+ ch = ed.InsertChain("A")
+ res = ed.AppendResidue(ch, "ALA")
+ self.at0 = ed.InsertAtom(res, "A", geom.Vec3(0, 0, 0))
+ self.at1 = ed.InsertAtom(res, "B", geom.Vec3(1, 0, 0))
+ self.at2 = ed.InsertAtom(res, "C", geom.Vec3(2, 0, 0))
+ ed.Connect(self.at0, self.at1)
+ ed.UpdateICS()
+ self.entity_view = self.entity.Select("cname=A")
+
+ def assertValidHandleOrView(self, x):
+ """Assertion for valid handles: valid and IsValid() are True,
+ hash_code and GetHashCode() work and return a positive integer.
+
+ This test also ensures the hash code is > 0. Although we make no
+ promise about the exact value of the hash, an earlier behavior was to
+ return a hash_code of 0 (null pointer) for some invalid handles. If you
+ get a hash code of 0, your installation of OpenStructure is most likely
+ buggy.
+
+ """
+ self.assertTrue(x.valid)
+ self.assertTrue(x.IsValid())
+ self.assertIsInstance(x.GetHashCode(), int)
+ self.assertTrue(x.hash_code, int)
+ self.assertTrue(x.GetHashCode() > 0)
+ self.assertTrue(x.hash_code > 0)
+
+ def assertInvalidHandleOrView(self, x):
+ """Assertion for invalid handles: valid and IsValid() are False,
+ hash_code and GetHashCode() raise an InvalidHandle error (which
+ is converted to an Exception in Python with a specific error
+ message).
+ """
+ self.assertFalse(x.valid)
+ self.assertFalse(x.IsValid())
+ with self.assertRaises(Exception, msg="Can not access invalid handle or view"):
+ x.hash_code
+ with self.assertRaises(Exception, msg="Can not access invalid handle or view"):
+ x.GetHashCode()
+
+ def test_InvalidChainHandle(self):
+ """ Test behavior of chain handles"""
+
+ # Valid
+ ch = self.entity.FindChain("A")
+ self.assertValidHandleOrView(ch)
+
+ # Invalid
+ ch = self.entity.FindChain("X")
+ self.assertInvalidHandleOrView(ch)
+
+ def test_InvalidChainView(self):
+ """ Test behavior of chain views"""
+
+ # Valid
+ ch = self.entity_view.FindChain("A")
+ self.assertValidHandleOrView(ch)
+
+ # Invalid
+ ch = self.entity_view.FindChain("X")
+ self.assertInvalidHandleOrView(ch)
+
+ def test_InvalidResidueHandle(self):
+ """ Test behavior of residue handles"""
+
+ # Valid
+ res = self.entity.FindResidue("A", 1)
+ self.assertValidHandleOrView(res)
+
+ # Invalid
+ res = self.entity.FindResidue("X", 1)
+ self.assertInvalidHandleOrView(res)
+
+ def test_InvalidResidueView(self):
+ """ Test behavior of residue views"""
+
+ # Valid
+ res = self.entity_view.FindResidue("A", 1)
+ self.assertValidHandleOrView(res)
+
+ # Invalid
+ res = self.entity_view.FindResidue("X", 1)
+ self.assertInvalidHandleOrView(res)
+
+ def test_InvalidAtomHandle(self):
+ """ Test behavior of atom handles"""
+
+ # Valid
+ at = self.entity.FindAtom("A", 1, "A")
+ self.assertValidHandleOrView(at)
+
+ # Invalid
+ at = self.entity.FindAtom("X", 1, "A")
+ self.assertInvalidHandleOrView(at)
+
+ def test_InvalidAtomView(self):
+ """ Test behavior of atom views"""
+
+ # Valid
+ at = self.entity_view.FindAtom("A", 1, "A")
+ self.assertValidHandleOrView(at)
+
+ # Invalid
+ at = self.entity_view.FindAtom("X", 1, "A")
+ self.assertInvalidHandleOrView(at)
+
+ def test_InvalidBondHandle(self):
+ """ Test behavior of atom handles"""
+
+ # Valid
+ bond = self.at0.FindBondToAtom(self.at1)
+ self.assertValidHandleOrView(bond)
+
+ # Invalid
+ bond = self.at0.FindBondToAtom(self.at0)
+ self.assertInvalidHandleOrView(bond)
+
+
+if __name__ == "__main__":
+ unittest.main()
+
diff --git a/modules/mol/base/tests/test_residue.cc b/modules/mol/base/tests/test_residue.cc
index 17ef6ee59fd3d648794e9aba33be9d73554866f7..1da38c3e35d9a92400815d4bcc5959bc3d77e328 100644
--- a/modules/mol/base/tests/test_residue.cc
+++ b/modules/mol/base/tests/test_residue.cc
@@ -88,6 +88,35 @@ BOOST_AUTO_TEST_CASE(throw_invalid_res_view)
BOOST_CHECK_NO_THROW(CheckHandleValidity(res));
}
+// Test that .GetHashCode() throws on invalid residue handle
+BOOST_AUTO_TEST_CASE(throw_hash_code_invalid_res_handle)
+{
+ ChainHandle chain;
+ EntityHandle ent=CreateEntity();
+ XCSEditor edi=ent.EditXCS();
+ chain=edi.InsertChain("A");
+ ResidueHandle res=chain.FindResidue(ResNum(1));
+ BOOST_CHECK_THROW(res.GetHashCode(), InvalidHandle);
+ edi.AppendResidue(chain, "GLY");
+ res=chain.FindResidue(ResNum(1));
+ BOOST_CHECK_NO_THROW(res.GetHashCode());
+}
+
+// Test that .GetHashCode() throws on invalid residue views
+BOOST_AUTO_TEST_CASE(throw_hash_code_invalid_res_view)
+{
+ ChainHandle chain;
+ EntityHandle ent=CreateEntity();
+ XCSEditor edi=ent.EditXCS();
+ chain=edi.InsertChain("A");
+ ResidueView res;
+ BOOST_CHECK_THROW(res.GetHashCode(), InvalidHandle);
+ edi.AppendResidue(chain, "GLY");
+ EntityView ent_view=ent.CreateFullView();
+ res=ent_view.FindChain("A").FindResidue(1);
+ BOOST_CHECK_NO_THROW(res.GetHashCode());
+}
+
BOOST_AUTO_TEST_CASE(test_res_index)
{
EntityHandle eh=CreateEntity();
diff --git a/modules/mol/mm/src/observer.cc b/modules/mol/mm/src/observer.cc
index 90a862083f9199b7bbc4f7041d75e4a935a96f82..0abc555daf188c65504a8779824d76a8693e3dc8 100644
--- a/modules/mol/mm/src/observer.cc
+++ b/modules/mol/mm/src/observer.cc
@@ -55,7 +55,7 @@ void TrajWriter::Init(boost::shared_ptr<OpenMM::Context> c,
registered_ = true;
context_ = c;
- ost::io::IOProfile profile("CHARMM",false,false,false,false,false);
+ ost::io::IOProfile profile("CHARMM",false,false,false,false,false,false);
ost::io::PDBWriter writer(pdb_filename_, profile);
writer.Write(ent.GetAtomList());
diff --git a/singularity/Singularity b/singularity/Singularity
index dd26e2a39ff55ef5417c5f215ffc0bdcc5775a69..899e8e54ea6749bcd86f0329259e81464c78bf0a 100644
--- a/singularity/Singularity
+++ b/singularity/Singularity
@@ -1,5 +1,5 @@
BootStrap: docker
-From: registry.scicore.unibas.ch/schwede/openstructure:2.3.0-focal
+From: registry.scicore.unibas.ch/schwede/openstructure:2.4.0-jammy
%post
##############################################################################
# POST