diff --git a/pyproject.toml b/pyproject.toml
index 33018daba193de3ac421d4ea6d153a058b7b6719..4805e0a55a904946aa2360e6ee0a65eb7236b774 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,5 +1,5 @@
[tool.black]
-line-length=80
+line-length=79
[tool.pylint.REPORTS]
reports='no'
diff --git a/validation/Dockerfile b/validation/Dockerfile
index 3f20534318c3205616c989434554e9fb5b4e537f..7e917488a4d30cd8396d89189589caa7f9bef79f 100644
--- a/validation/Dockerfile
+++ b/validation/Dockerfile
@@ -1,5 +1,5 @@
ARG VERSION_PYTHON="3.9"
-ARG VERSION_BASE_IMAGE="python:${VERSION_PYTHON}-alpine3.16"
+ARG VERSION_BASE_IMAGE="python:${VERSION_PYTHON}-alpine3.17"
FROM ${VERSION_BASE_IMAGE}
# We need to declare ARGs again which were declared before the build stage
# (FROM directive), otherwise they won't be available in this stage.
@@ -80,7 +80,7 @@ COPY --chmod=755 validate-mmcif-file.py /usr/local/bin/validate-mmcif-file
## https://github.com/ihmwg/ModelCIF/blob/master/dist/mmcif_ma.dic.
## Dictionaries do not change that frequently therefore we skip the hassle of
## keeping them in an external volume.
-ARG USE_DICT_VERSION="1.4.3"
+ARG USE_DICT_VERSION="1.4.5"
ENV USE_DICT_VERSION=${USE_DICT_VERSION}
LABEL org.modelarchive.dict_release="${USE_DICT_VERSION}"
WORKDIR ${SRC_DIR}
@@ -118,9 +118,7 @@ RUN set -e pipefail; \
-dictSdbFile ${MMCIF_DICTS_DIR}/mmcif_pdbx_v50.dic.sdb; \
#
## Get versions of ModelCIF & PDBx/mmCIF dictionaries
- get-mmcif-dict-versions --parent-location ${_GIT_URL}/base/mmcif_pdbx_v50.dic \
- --child-location ${_MA_DICT_URL} \
- mmcif_ma.dic; \
+ get-mmcif-dict-versions --child-location ${_MA_DICT_URL} mmcif_ma.dic; \
mv mmcif_ma_version.json ${MMCIF_DICTS_DIR}/; \
#
## Make SDBs readable and keep possible error logs from building them
diff --git a/validation/NOTES b/validation/NOTES
new file mode 100644
index 0000000000000000000000000000000000000000..16aabb4cb54cdb6c5fe8f4bb19daba91501a228f
--- /dev/null
+++ b/validation/NOTES
@@ -0,0 +1,2 @@
+For MA validation:
+- theoretical models should not populate _exptl.method, instead use _struct.pdbx_structure_determination_methodology
diff --git a/validation/get-mmcif-dict-versions.py b/validation/get-mmcif-dict-versions.py
index da1f1ea19833939d9a1a9869c33b3bc47fc2bef4..7532e5ba32a5018e2ea8a0c5b53f541daaa77f75 100755
--- a/validation/get-mmcif-dict-versions.py
+++ b/validation/get-mmcif-dict-versions.py
@@ -25,15 +25,6 @@ def _parse_command_line():
metavar="<DICTIONARY FILE>",
help="The mmCIF dictionary file to read the versions from.",
)
- parser.add_argument(
- "--parent",
- "-p",
- type=str,
- metavar="<NAME OF PARENT DICT>",
- help="Name of to the 'parent' dictionary. This is the one the other "
- + "dictionary is appended to. This is usually the mmcif_pdbx_v50.dic.",
- default="mmcif_pdbx_v50.dic",
- )
parser.add_argument(
"--output",
"-o",
@@ -42,14 +33,6 @@ def _parse_command_line():
help="Path to store the JSON file with the version at.",
default="mmcif_ma_version.json",
)
- parser.add_argument(
- "--parent-location",
- "-u",
- type=str,
- metavar="<URL OF PARENT DICT FILE>",
- help="Download location of the parent dictionary file.",
- default=None,
- )
parser.add_argument(
"--child-location",
"-l",
@@ -90,7 +73,7 @@ def _get_data_item(itm, cat, file_name, cat_data):
return val[0]
-def _get_versions(dic_file, parent_name, io_adapter):
+def _get_versions(dic_file, io_adapter):
"""Fetch the 'category_group_list' object and assemble a version for the
dictionary."""
@@ -112,24 +95,11 @@ def _get_versions(dic_file, parent_name, io_adapter):
ttl = _get_data_item("title", "dictionary", dic_file, dic)
dic_version = {"title": ttl, "version": vrsn}
- cmp = _get_data_cat("pdbx_dictionary_component", dic_file, cntnr)
- dc_idx = cmp.getAttributeIndex("dictionary_component_id")
- vs_idx = cmp.getAttributeIndex("version")
- for row in cmp:
- if row[dc_idx] == parent_name:
- vrsn = row[vs_idx]
- prnt_version = {"title": parent_name, "version": vrsn}
- break
-
- return dic_version, prnt_version
+ return dic_version
-def _add_dict_location(parent, child, parent_loc, child_loc):
+def _add_dict_location(child, child_loc):
"""Add URLs to the dictionary versions if available."""
- if parent_loc is None:
- parent["location"] = "."
- else:
- parent["location"] = parent_loc
if child_loc is None:
child["location"] = "."
else:
@@ -141,13 +111,11 @@ def _main():
opts = _parse_command_line()
io_adapter = IoAdapterPy(False, sys.stdout)
- c_vrsn, p_vrsn = _get_versions(opts.dic_file, opts.parent, io_adapter)
+ c_vrsn = _get_versions(opts.dic_file, io_adapter)
- _add_dict_location(
- p_vrsn, c_vrsn, opts.parent_location, opts.child_location
- )
+ _add_dict_location(c_vrsn, opts.child_location)
with open(opts.output, "w", encoding="utf8") as jfh:
- json.dump({"versions": [p_vrsn, c_vrsn]}, jfh)
+ json.dump({"versions": [c_vrsn]}, jfh)
if __name__ == "__main__":
diff --git a/validation/test-suite.py b/validation/test-suite.py
new file mode 100644
index 0000000000000000000000000000000000000000..f03845142ffc628ae8345e727addbc4c138e04e5
--- /dev/null
+++ b/validation/test-suite.py
@@ -0,0 +1,338 @@
+# Its a script, allow nicely formatted name
+# pylint: disable=invalid-name
+# pylint: enable=invalid-name
+"""Test the validation tool - this is *NOT* a set of unit tests for the
+validation tool but functional tests. The test suite makes sure, that the
+validation tool is working as intended, scanning ModelCIF files/ mmCIF files.
+"""
+from argparse import ArgumentParser
+import json
+import os
+import re
+import subprocess
+import sys
+
+import requests
+
+# Some global variables
+TST_FLS_DIR = "test_files"
+DCKR = "docker" # `docker` command
+DCKR_IMG_RPO = ( # Docker image "name"
+ "registry.scicore.unibas.ch/schwede/modelcif-converters/"
+ + "mmcif-dict-suite"
+)
+# collection of docker commads used
+DCKR_CMDS = {
+ "build": [DCKR, "build"],
+ "images": [DCKR, "images", "--format", "json"],
+ "inspect": [DCKR, "inspect", "--format", "json"],
+ "run": [DCKR, "run", "--rm"],
+}
+
+
+def _parse_args():
+ """Deal with command line arguments."""
+ parser = ArgumentParser(description=__doc__)
+ parser.add_argument(
+ "-v",
+ "--verbose",
+ default=False,
+ action="store_true",
+ help="Print more output while running.",
+ )
+ args = parser.parse_args()
+
+ return args
+
+
+def _check_docker_installed():
+ """Make sure the `docker` command can be executed."""
+ # just check `docker` as command on its own
+ args = [DCKR]
+ try:
+ subprocess.run(
+ args,
+ stdout=subprocess.PIPE,
+ stderr=subprocess.STDOUT,
+ check=True,
+ )
+ except FileNotFoundError as exc:
+ if exc.filename == DCKR:
+ _print_abort(
+ "Looks like Docker is not installed, running command "
+ f"`{' '.join(args)}` failed."
+ )
+ raise
+ except subprocess.CalledProcessError as exc:
+ _print_abort(
+ "Looks like Docker does not work properly, test call "
+ f"(`{' '.join(exc.cmd)}`) failed with exit code {exc.returncode} "
+ f'and output:\n"""\n{exc.output.decode()}"""'
+ )
+
+ # check various docker commands used in this script
+ miss_arg_re = re.compile(r"requires (?:exactly|at least) 1 argument\.$")
+ for args in DCKR_CMDS.values():
+ try:
+ subprocess.run(
+ args,
+ stdout=subprocess.PIPE,
+ stderr=subprocess.STDOUT,
+ check=True,
+ )
+ except subprocess.CalledProcessError as exc:
+ pass_ok = False
+ for line in exc.output.decode().splitlines():
+ if miss_arg_re.search(line):
+ # This seems to be a default message of a working command
+ # which lacks some arguments.
+ pass_ok = True
+ break
+
+ if not pass_ok:
+ _print_abort(
+ "Looks like Docker does not work as expected, test call "
+ f"(`{' '.join(exc.cmd)}`) failed with exit code "
+ f'{exc.returncode} and output:\n"""\n'
+ f'{exc.output.decode()}"""'
+ )
+
+
+def _get_modelcif_dic_version():
+ """Get the latest versionstring of the ModelCIF dictionary from the
+ official GitHub repo."""
+ rspns = requests.get(
+ "https://api.github.com/repos/ihmwg/ModelCIF/contents/archive",
+ headers={"accept": "application/vnd.github+json"},
+ timeout=180,
+ )
+ dic_re = re.compile(r"mmcif_ma-v(\d+)\.(\d+)\.(\d+).dic")
+ ltst = (0, 0, 0)
+ for arc_itm in rspns.json():
+ dic_mt = dic_re.match(arc_itm["name"])
+ if dic_mt:
+ mjr = int(dic_mt.group(1))
+ mnr = int(dic_mt.group(2))
+ htfx = int(dic_mt.group(3))
+ if mjr > ltst[0] or mnr > ltst[1] or htfx > ltst[2]:
+ ltst = (mjr, mnr, htfx)
+ continue
+
+ return f"{'.'.join([str(x) for x in ltst])}"
+
+
+def _find_docker_image(repo_name, image_tag):
+ """Check that the Docker image to run validations is available. If its
+ there, return the name, None otherwise."""
+ dckr_p = subprocess.run(
+ DCKR_CMDS["images"],
+ stdout=subprocess.PIPE,
+ stderr=subprocess.STDOUT,
+ check=True,
+ )
+ for j_line in dckr_p.stdout.decode().splitlines():
+ img = json.loads(j_line)
+ if img["Repository"] == repo_name and img["Tag"] == image_tag:
+ return f"{repo_name}:{image_tag}"
+
+ return None
+
+
+def _build_docker_image(repo_name, image_tag):
+ """Build the validation image."""
+ uid = os.getuid()
+ image = f"{repo_name}:{image_tag}"
+ args = DCKR_CMDS["build"]
+ args.extend(
+ [
+ "--build-arg",
+ f"MMCIF_USER_ID={uid}",
+ "-t",
+ image,
+ ".",
+ ]
+ )
+ subprocess.run(
+ args,
+ stdout=subprocess.PIPE,
+ stderr=subprocess.STDOUT,
+ check=True,
+ env={"DOCKER_BUILDKIT": "1"},
+ )
+
+ return image
+
+
+def _verify_docker_image(image_name, dic_version):
+ """Check certain version numbers inside the Docker image."""
+ lbls2chk = {
+ "org.modelarchive.base-image": "python:3.9-alpine3.17",
+ "org.modelarchive.cpp-dict-pack.version": "v2.500",
+ "org.modelarchive.dict_release": dic_version,
+ }
+
+ args = DCKR_CMDS["inspect"]
+ args.append(image_name)
+ dckr_p = subprocess.run(
+ args,
+ stdout=subprocess.PIPE,
+ stderr=subprocess.STDOUT,
+ check=True,
+ env={"DOCKER_BUILDKIT": "1"},
+ )
+ img_lbls = json.loads(dckr_p.stdout.decode())
+ assert len(img_lbls) == 1
+ img_lbls = img_lbls[0]["Config"]["Labels"]
+
+ for lbl, val in lbls2chk.items():
+ if lbl not in img_lbls:
+ _print_abort(f"Label '{lbl}' not found in image '{image_name}'.")
+ if img_lbls[lbl] != val:
+ _print_abort(
+ f"Label '{lbl}' ({img_lbls[lbl]}) in image '{image_name}' "
+ + f"does not equal the reference value '{val}'."
+ )
+
+
+def _test_file(cif_file, cif_dir, image, expected_results):
+ """Check that a certain mmCIF file validates as expected"""
+ args = DCKR_CMDS["run"]
+ args.extend(
+ [
+ "-v",
+ f"{os.path.abspath(cif_dir)}:/data",
+ image,
+ "validate-mmcif-file",
+ "-a",
+ "/data",
+ f"/data/{cif_file}",
+ ]
+ )
+ # run validation
+ dckr_p = subprocess.run(
+ args,
+ stdout=subprocess.PIPE,
+ stderr=subprocess.STDOUT,
+ check=False,
+ )
+
+ # check output
+ if dckr_p.returncode != expected_results["ret_val"]:
+ _print_abort(
+ f"Exit value for '{cif_file}' not right: {dckr_p.returncode}, "
+ + f"expected: {expected_results['ret_val']}"
+ )
+
+ vldtn_json = json.loads(dckr_p.stdout.decode())
+ for report_key in ["cifcheck-errors", "status", "diagnosis"]:
+ if vldtn_json[report_key] != expected_results[report_key]:
+ _print_abort(
+ f"Validation report on '{cif_file}', value of '{report_key}' "
+ + f"not as expected, got:\n{vldtn_json[report_key]}\n"
+ + f"expected:\n{expected_results[report_key]}"
+ )
+
+
+def _print_abort(*args, **kwargs):
+ """Print an abort message and exit."""
+ print(*args, file=sys.stderr, **kwargs)
+ print("Aborting.", file=sys.stderr)
+ sys.exit(1)
+
+
+# This is a dummy function for non-verbose runs of this script. Unused
+# arguments are allowed at this point. # pylint: disable=unused-argument
+# pylint: disable=unused-argument
+def _print_verbose(*args, **kwargs):
+ """Do not print anything."""
+
+
+# pylint: enable=unused-argument
+
+
+def _do_step(func, msg, *args, **kwargs):
+ """Perform next step decorated with a verbose message."""
+ _print_verbose(msg, "...")
+ ret_val = func(*args, **kwargs)
+ if isinstance(ret_val, str):
+ _print_verbose(f"{ret_val} ", end="")
+ _print_verbose("... done", msg)
+ return ret_val
+
+
+def _main():
+ """Run as script."""
+ # ToDo: add test fetching associated data from the internet
+ # ToDo: add test for missing associated data
+ expctd_rslts = {
+ "working.cif": {
+ "ret_val": 0,
+ "cifcheck-errors": [],
+ "status": "completed",
+ "diagnosis": [],
+ }
+ }
+
+ opts = _parse_args()
+ if opts.verbose:
+ # For verbose printing, a functions redefined so we do not need to
+ # carry an extra argument around, no special class or logger... simply
+ # 'print'. But in general don't use 'global'.
+ # Name of the variable is allowed so it looks more like an ordinary
+ # function.
+ # pylint: disable=global-statement,invalid-name
+ global _print_verbose
+ _print_verbose = print
+
+ # Make sure Docker is installed and necessary commands are available.
+ _do_step(_check_docker_installed, "checking Docker installation")
+ # Get expected image tag (latest ModelCIF dic version from GitHub)
+ dic_version = _do_step(
+ _get_modelcif_dic_version,
+ "fetching latest ModelCIF dictionary version",
+ )
+ # Make sure Docker image is present
+ image = _do_step(
+ _find_docker_image,
+ f"searching for Docker image ({DCKR_IMG_RPO}:{dic_version})",
+ DCKR_IMG_RPO,
+ dic_version,
+ )
+ if image is None:
+ image = _do_step(
+ _build_docker_image,
+ f"building Docker image ({DCKR_IMG_RPO}:{dic_version})",
+ DCKR_IMG_RPO,
+ dic_version,
+ )
+ # Verify some version numbers inside the container
+ _do_step(
+ _verify_docker_image, "verifying Docker image", image, dic_version
+ )
+
+ # Run the actual tests of the validation script/ validate all files in
+ # test_files/.
+ test_files = os.listdir(TST_FLS_DIR)
+ for cif in test_files:
+ if not cif.endswith(".cif"):
+ continue
+ # check that file has expected results
+ if cif not in expctd_rslts:
+ raise RuntimeError(
+ f"File '{cif}' does not have expected results to be tested."
+ )
+ _do_step(
+ _test_file,
+ f"checking on file '{cif}'",
+ cif,
+ TST_FLS_DIR,
+ image,
+ expctd_rslts[cif],
+ )
+
+
+if __name__ == "__main__":
+ _main()
+
+# LocalWords: pylint argparse ArgumentParser subprocess sys DCKR args exc
+# LocalWords: stdout stderr FileNotFoundError CalledProcessError returncode
diff --git a/validation/test_files/working.cif b/validation/test_files/working.cif
new file mode 100644
index 0000000000000000000000000000000000000000..6f39d8881b1195bd606cc118e63e9ca572d5e868
--- /dev/null
+++ b/validation/test_files/working.cif
@@ -0,0 +1,2342 @@
+data_Q9Y5J9-Q9Y5L4_UNRELAXED_RANK_1_MODEL_5
+_entry.id Q9Y5J9-Q9Y5L4_UNRELAXED_RANK_1_MODEL_5
+_struct.entry_id Q9Y5J9-Q9Y5L4_UNRELAXED_RANK_1_MODEL_5
+_struct.pdbx_model_details 'Dimer model generated for TIMM8B and TIMM13, produced using AlphaFold-Multimer (AlphaFold v2.2.0) as implemented by ColabFold (v1.2.0) which uses MMseqs2 for MSA generation (UniRef30 + Environmental).'
+_struct.pdbx_structure_determination_methodology computational
+_struct.title 'Predicted interaction between TIMM8B and TIMM13'
+_exptl.entry_id Q9Y5J9-Q9Y5L4_UNRELAXED_RANK_1_MODEL_5
+_exptl.method 'THEORETICAL MODEL'
+_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/557bda7/base/mmcif_ma-core.dic
+_audit_conform.dict_name mmcif_ma.dic
+_audit_conform.dict_version 1.4.1
+#
+loop_
+_citation.id
+_citation.title
+_citation.journal_abbrev
+_citation.journal_volume
+_citation.page_first
+_citation.page_last
+_citation.year
+_citation.pdbx_database_id_PubMed
+_citation.pdbx_database_id_DOI
+1 'ColabFold: making protein folding accessible to all.' 'Nature Methods' 19 679
+682 2022 35637307 10.1038/s41592-022-01488-1
+2
+'MMseqs2 desktop and local web server app for fast, interactive sequence searches.'
+Bioinformatics 35 2856 2858 2019 30615063 10.1093/bioinformatics/bty1057
+3 'Protein complex prediction with AlphaFold-Multimer.' bioRxiv . . . 2021 .
+10.1101/2021.10.04.463034
+#
+#
+loop_
+_citation_author.citation_id
+_citation_author.name
+_citation_author.ordinal
+1 'Mirdita, M.' 1
+1 'Schuetze, K.' 2
+1 'Moriwaki, Y.' 3
+1 'Heo, L.' 4
+1 'Ovchinnikov, S.' 5
+1 'Steinegger, M.' 6
+2 'Mirdita, M.' 7
+2 'Steinegger, M.' 8
+2 'Soeding, J.' 9
+3 'Evans, R.' 10
+3 "O'Neill, M." 11
+3 'Pritzel, A.' 12
+3 'Antropova, N.' 13
+3 'Senior, A.' 14
+3 'Green, T.' 15
+3 'Zidek, A.' 16
+3 'Bates, R.' 17
+3 'Blackwell, S.' 18
+3 'Yim, J.' 19
+3 'Ronneberger, O.' 20
+3 'Bodenstein, S.' 21
+3 'Zielinski, M.' 22
+3 'Bridgland, A.' 23
+3 'Potapenko, A.' 24
+3 'Cowie, A.' 25
+3 'Tunyasuvunakool, K.' 26
+3 'Jain, R.' 27
+3 'Clancy, E.' 28
+3 'Kohli, P.' 29
+3 'Jumper, J.' 30
+3 'Hassabis, D.' 31
+#
+#
+loop_
+_software.pdbx_ordinal
+_software.name
+_software.classification
+_software.description
+_software.version
+_software.type
+_software.location
+_software.citation_id
+1 ColabFold 'model building' 'Structure prediction' 1.2.0 package
+https://github.com/sokrypton/ColabFold 1
+2 MMseqs2 'data collection' 'Many-against-Many sequence searching' . package
+https://github.com/soedinglab/mmseqs2 2
+3 AlphaFold-Multimer 'model building' 'Structure prediction' . package
+https://github.com/deepmind/alphafold 3
+#
+#
+loop_
+_ma_software_parameter.parameter_id
+_ma_software_parameter.group_id
+_ma_software_parameter.data_type
+_ma_software_parameter.name
+_ma_software_parameter.value
+_ma_software_parameter.description
+1 1 boolean use_templates NO .
+2 1 boolean use_amber NO .
+3 1 string msa_mode 'MMseqs2 (UniRef+Environmental)' .
+4 1 string model_type AlphaFold2-multimer-v2 .
+5 1 integer num_models 5 .
+6 1 integer num_recycles 3 .
+7 1 integer-csv model_order 3,4,5,1,2 .
+8 1 boolean keep_existing_results YES .
+9 1 string rank_by multimer .
+10 1 string pair_mode unpaired+paired .
+11 1 string host_url https://api.colabfold.com .
+12 1 integer 'stop_at_score' 100 .
+13 1 float recompile_padding 1.100 .
+14 1 boolean recompile_all_models YES .
+15 1 string commit b532e910b15434f707f0b7460abc25c70fcb9b26 .
+16 1 string version 1.2.0 .
+#
+#
+loop_
+_ma_software_group.ordinal_id
+_ma_software_group.group_id
+_ma_software_group.software_id
+_ma_software_group.parameter_group_id
+1 1 1 1
+2 1 2 1
+3 1 3 1
+#
+#
+loop_
+_audit_author.name
+_audit_author.pdbx_ordinal
+'Bartolec, T.K.' 1
+'Vazquez-Campos, X.' 2
+'Norman, A.' 3
+'Luong, C.' 4
+'Payne, R.J.' 5
+'Wilkins, M.R.' 6
+'Mackay, J.P.' 7
+'Low, J.K.K.' 8
+#
+#
+loop_
+_chem_comp.id
+_chem_comp.type
+_chem_comp.name
+_chem_comp.formula
+_chem_comp.formula_weight
+_chem_comp.ma_provenance
+ALA 'L-peptide linking' ALANINE 'C3 H7 N O2' 89.094 'CCD Core'
+ARG 'L-peptide linking' ARGININE 'C6 H15 N4 O2 1' 175.212 'CCD Core'
+ASN 'L-peptide linking' ASPARAGINE 'C4 H8 N2 O3' 132.119 'CCD Core'
+ASP 'L-peptide linking' 'ASPARTIC ACID' 'C4 H7 N O4' 133.103 'CCD Core'
+CYS 'L-peptide linking' CYSTEINE 'C3 H7 N O2 S' 121.154 'CCD Core'
+GLN 'L-peptide linking' GLUTAMINE 'C5 H10 N2 O3' 146.146 'CCD Core'
+GLU 'L-peptide linking' 'GLUTAMIC ACID' 'C5 H9 N O4' 147.130 'CCD Core'
+GLY 'peptide linking' GLYCINE 'C2 H5 N O2' 75.067 'CCD Core'
+HIS 'L-peptide linking' HISTIDINE 'C6 H10 N3 O2 1' 156.165 'CCD Core'
+ILE 'L-peptide linking' ISOLEUCINE 'C6 H13 N O2' 131.175 'CCD Core'
+LEU 'L-peptide linking' LEUCINE 'C6 H13 N O2' 131.175 'CCD Core'
+LYS 'L-peptide linking' LYSINE 'C6 H15 N2 O2 1' 147.198 'CCD Core'
+MET 'L-peptide linking' METHIONINE 'C5 H11 N O2 S' 149.208 'CCD Core'
+PHE 'L-peptide linking' PHENYLALANINE 'C9 H11 N O2' 165.192 'CCD Core'
+PRO 'L-peptide linking' PROLINE 'C5 H9 N O2' 115.132 'CCD Core'
+SER 'L-peptide linking' SERINE 'C3 H7 N O3' 105.093 'CCD Core'
+THR 'L-peptide linking' THREONINE 'C4 H9 N O3' 119.120 'CCD Core'
+TRP 'L-peptide linking' TRYPTOPHAN 'C11 H12 N2 O2' 204.229 'CCD Core'
+TYR 'L-peptide linking' TYROSINE 'C9 H11 N O3' 181.191 'CCD Core'
+VAL 'L-peptide linking' VALINE 'C5 H11 N O2' 117.148 'CCD Core'
+#
+#
+loop_
+_entity.id
+_entity.type
+_entity.src_method
+_entity.pdbx_description
+_entity.formula_weight
+_entity.pdbx_number_of_molecules
+_entity.details
+1 polymer nat 'Homo sapiens (Human) TIMM8B (Q9Y5J9)' 10831.880 1 .
+2 polymer nat 'Homo sapiens (Human) TIMM13 (Q9Y5L4)' 12206.562 1 .
+#
+#
+loop_
+_entity_src_nat.entity_id
+_entity_src_nat.pdbx_src_id
+_entity_src_nat.pdbx_ncbi_taxonomy_id
+_entity_src_nat.pdbx_organism_scientific
+_entity_src_nat.common_name
+_entity_src_nat.strain
+1 1 9606 'Homo sapiens (Human)' . .
+2 1 9606 'Homo sapiens (Human)' . .
+#
+#
+loop_
+_ma_target_ref_db_details.target_entity_id
+_ma_target_ref_db_details.db_name
+_ma_target_ref_db_details.db_name_other_details
+_ma_target_ref_db_details.db_code
+_ma_target_ref_db_details.db_accession
+_ma_target_ref_db_details.seq_db_isoform
+_ma_target_ref_db_details.seq_db_align_begin
+_ma_target_ref_db_details.seq_db_align_end
+_ma_target_ref_db_details.ncbi_taxonomy_id
+_ma_target_ref_db_details.organism_scientific
+_ma_target_ref_db_details.seq_db_sequence_version_date
+_ma_target_ref_db_details.seq_db_sequence_checksum
+1 UNP . TIM8B_HUMAN Q9Y5J9 . 1 83 9606 'Homo sapiens (Human)' 1999-11-01
+9DC47BB475DB8692
+2 UNP . TIM13_HUMAN Q9Y5L4 . 1 95 9606 'Homo sapiens (Human)' 1999-11-01
+E40E742C7CA55834
+#
+#
+loop_
+_entity_poly.entity_id
+_entity_poly.type
+_entity_poly.nstd_linkage
+_entity_poly.nstd_monomer
+_entity_poly.pdbx_strand_id
+_entity_poly.pdbx_seq_one_letter_code
+_entity_poly.pdbx_seq_one_letter_code_can
+1 polypeptide(L) no no A
+;MAELGEADEAELQRLVAAEQQKAQFTAQVHHFMELCWDKCVEKPGNRLDSRTENCLSSCVDRFIDTTLAI
+TSRFAQIVQKGGQ
+;
+
+;MAELGEADEAELQRLVAAEQQKAQFTAQVHHFMELCWDKCVEKPGNRLDSRTENCLSSCVDRFIDTTLAI
+TSRFAQIVQKGGQ
+;
+
+2 polypeptide(L) no no B
+;MEGGFGSDFGGSGSGKLDPGLIMEQVKVQIAVANAQELLQRMTDKCFRKCIGKPGGSLDNSEQKCIAMCM
+DRYMDAWNTVSRAYNSRLQRERANM
+;
+
+;MEGGFGSDFGGSGSGKLDPGLIMEQVKVQIAVANAQELLQRMTDKCFRKCIGKPGGSLDNSEQKCIAMCM
+DRYMDAWNTVSRAYNSRLQRERANM
+;
+
+#
+#
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1 MET .
+1 2 ALA .
+1 3 GLU .
+1 4 LEU .
+1 5 GLY .
+1 6 GLU .
+1 7 ALA .
+1 8 ASP .
+1 9 GLU .
+1 10 ALA .
+1 11 GLU .
+1 12 LEU .
+1 13 GLN .
+1 14 ARG .
+1 15 LEU .
+1 16 VAL .
+1 17 ALA .
+1 18 ALA .
+1 19 GLU .
+1 20 GLN .
+1 21 GLN .
+1 22 LYS .
+1 23 ALA .
+1 24 GLN .
+1 25 PHE .
+1 26 THR .
+1 27 ALA .
+1 28 GLN .
+1 29 VAL .
+1 30 HIS .
+1 31 HIS .
+1 32 PHE .
+1 33 MET .
+1 34 GLU .
+1 35 LEU .
+1 36 CYS .
+1 37 TRP .
+1 38 ASP .
+1 39 LYS .
+1 40 CYS .
+1 41 VAL .
+1 42 GLU .
+1 43 LYS .
+1 44 PRO .
+1 45 GLY .
+1 46 ASN .
+1 47 ARG .
+1 48 LEU .
+1 49 ASP .
+1 50 SER .
+1 51 ARG .
+1 52 THR .
+1 53 GLU .
+1 54 ASN .
+1 55 CYS .
+1 56 LEU .
+1 57 SER .
+1 58 SER .
+1 59 CYS .
+1 60 VAL .
+1 61 ASP .
+1 62 ARG .
+1 63 PHE .
+1 64 ILE .
+1 65 ASP .
+1 66 THR .
+1 67 THR .
+1 68 LEU .
+1 69 ALA .
+1 70 ILE .
+1 71 THR .
+1 72 SER .
+1 73 ARG .
+1 74 PHE .
+1 75 ALA .
+1 76 GLN .
+1 77 ILE .
+1 78 VAL .
+1 79 GLN .
+1 80 LYS .
+1 81 GLY .
+1 82 GLY .
+1 83 GLN .
+2 1 MET .
+2 2 GLU .
+2 3 GLY .
+2 4 GLY .
+2 5 PHE .
+2 6 GLY .
+2 7 SER .
+2 8 ASP .
+2 9 PHE .
+2 10 GLY .
+2 11 GLY .
+2 12 SER .
+2 13 GLY .
+2 14 SER .
+2 15 GLY .
+2 16 LYS .
+2 17 LEU .
+2 18 ASP .
+2 19 PRO .
+2 20 GLY .
+2 21 LEU .
+2 22 ILE .
+2 23 MET .
+2 24 GLU .
+2 25 GLN .
+2 26 VAL .
+2 27 LYS .
+2 28 VAL .
+2 29 GLN .
+2 30 ILE .
+2 31 ALA .
+2 32 VAL .
+2 33 ALA .
+2 34 ASN .
+2 35 ALA .
+2 36 GLN .
+2 37 GLU .
+2 38 LEU .
+2 39 LEU .
+2 40 GLN .
+2 41 ARG .
+2 42 MET .
+2 43 THR .
+2 44 ASP .
+2 45 LYS .
+2 46 CYS .
+2 47 PHE .
+2 48 ARG .
+2 49 LYS .
+2 50 CYS .
+2 51 ILE .
+2 52 GLY .
+2 53 LYS .
+2 54 PRO .
+2 55 GLY .
+2 56 GLY .
+2 57 SER .
+2 58 LEU .
+2 59 ASP .
+2 60 ASN .
+2 61 SER .
+2 62 GLU .
+2 63 GLN .
+2 64 LYS .
+2 65 CYS .
+2 66 ILE .
+2 67 ALA .
+2 68 MET .
+2 69 CYS .
+2 70 MET .
+2 71 ASP .
+2 72 ARG .
+2 73 TYR .
+2 74 MET .
+2 75 ASP .
+2 76 ALA .
+2 77 TRP .
+2 78 ASN .
+2 79 THR .
+2 80 VAL .
+2 81 SER .
+2 82 ARG .
+2 83 ALA .
+2 84 TYR .
+2 85 ASN .
+2 86 SER .
+2 87 ARG .
+2 88 LEU .
+2 89 GLN .
+2 90 ARG .
+2 91 GLU .
+2 92 ARG .
+2 93 ALA .
+2 94 ASN .
+2 95 MET .
+#
+#
+loop_
+_struct_asym.id
+_struct_asym.entity_id
+_struct_asym.details
+A 1 .
+B 2 .
+#
+#
+loop_
+_pdbx_poly_seq_scheme.asym_id
+_pdbx_poly_seq_scheme.entity_id
+_pdbx_poly_seq_scheme.seq_id
+_pdbx_poly_seq_scheme.mon_id
+_pdbx_poly_seq_scheme.pdb_seq_num
+_pdbx_poly_seq_scheme.auth_seq_num
+_pdbx_poly_seq_scheme.pdb_mon_id
+_pdbx_poly_seq_scheme.auth_mon_id
+_pdbx_poly_seq_scheme.pdb_strand_id
+_pdbx_poly_seq_scheme.pdb_ins_code
+A 1 1 MET 1 1 MET MET A .
+A 1 2 ALA 2 2 ALA ALA A .
+A 1 3 GLU 3 3 GLU GLU A .
+A 1 4 LEU 4 4 LEU LEU A .
+A 1 5 GLY 5 5 GLY GLY A .
+A 1 6 GLU 6 6 GLU GLU A .
+A 1 7 ALA 7 7 ALA ALA A .
+A 1 8 ASP 8 8 ASP ASP A .
+A 1 9 GLU 9 9 GLU GLU A .
+A 1 10 ALA 10 10 ALA ALA A .
+A 1 11 GLU 11 11 GLU GLU A .
+A 1 12 LEU 12 12 LEU LEU A .
+A 1 13 GLN 13 13 GLN GLN A .
+A 1 14 ARG 14 14 ARG ARG A .
+A 1 15 LEU 15 15 LEU LEU A .
+A 1 16 VAL 16 16 VAL VAL A .
+A 1 17 ALA 17 17 ALA ALA A .
+A 1 18 ALA 18 18 ALA ALA A .
+A 1 19 GLU 19 19 GLU GLU A .
+A 1 20 GLN 20 20 GLN GLN A .
+A 1 21 GLN 21 21 GLN GLN A .
+A 1 22 LYS 22 22 LYS LYS A .
+A 1 23 ALA 23 23 ALA ALA A .
+A 1 24 GLN 24 24 GLN GLN A .
+A 1 25 PHE 25 25 PHE PHE A .
+A 1 26 THR 26 26 THR THR A .
+A 1 27 ALA 27 27 ALA ALA A .
+A 1 28 GLN 28 28 GLN GLN A .
+A 1 29 VAL 29 29 VAL VAL A .
+A 1 30 HIS 30 30 HIS HIS A .
+A 1 31 HIS 31 31 HIS HIS A .
+A 1 32 PHE 32 32 PHE PHE A .
+A 1 33 MET 33 33 MET MET A .
+A 1 34 GLU 34 34 GLU GLU A .
+A 1 35 LEU 35 35 LEU LEU A .
+A 1 36 CYS 36 36 CYS CYS A .
+A 1 37 TRP 37 37 TRP TRP A .
+A 1 38 ASP 38 38 ASP ASP A .
+A 1 39 LYS 39 39 LYS LYS A .
+A 1 40 CYS 40 40 CYS CYS A .
+A 1 41 VAL 41 41 VAL VAL A .
+A 1 42 GLU 42 42 GLU GLU A .
+A 1 43 LYS 43 43 LYS LYS A .
+A 1 44 PRO 44 44 PRO PRO A .
+A 1 45 GLY 45 45 GLY GLY A .
+A 1 46 ASN 46 46 ASN ASN A .
+A 1 47 ARG 47 47 ARG ARG A .
+A 1 48 LEU 48 48 LEU LEU A .
+A 1 49 ASP 49 49 ASP ASP A .
+A 1 50 SER 50 50 SER SER A .
+A 1 51 ARG 51 51 ARG ARG A .
+A 1 52 THR 52 52 THR THR A .
+A 1 53 GLU 53 53 GLU GLU A .
+A 1 54 ASN 54 54 ASN ASN A .
+A 1 55 CYS 55 55 CYS CYS A .
+A 1 56 LEU 56 56 LEU LEU A .
+A 1 57 SER 57 57 SER SER A .
+A 1 58 SER 58 58 SER SER A .
+A 1 59 CYS 59 59 CYS CYS A .
+A 1 60 VAL 60 60 VAL VAL A .
+A 1 61 ASP 61 61 ASP ASP A .
+A 1 62 ARG 62 62 ARG ARG A .
+A 1 63 PHE 63 63 PHE PHE A .
+A 1 64 ILE 64 64 ILE ILE A .
+A 1 65 ASP 65 65 ASP ASP A .
+A 1 66 THR 66 66 THR THR A .
+A 1 67 THR 67 67 THR THR A .
+A 1 68 LEU 68 68 LEU LEU A .
+A 1 69 ALA 69 69 ALA ALA A .
+A 1 70 ILE 70 70 ILE ILE A .
+A 1 71 THR 71 71 THR THR A .
+A 1 72 SER 72 72 SER SER A .
+A 1 73 ARG 73 73 ARG ARG A .
+A 1 74 PHE 74 74 PHE PHE A .
+A 1 75 ALA 75 75 ALA ALA A .
+A 1 76 GLN 76 76 GLN GLN A .
+A 1 77 ILE 77 77 ILE ILE A .
+A 1 78 VAL 78 78 VAL VAL A .
+A 1 79 GLN 79 79 GLN GLN A .
+A 1 80 LYS 80 80 LYS LYS A .
+A 1 81 GLY 81 81 GLY GLY A .
+A 1 82 GLY 82 82 GLY GLY A .
+A 1 83 GLN 83 83 GLN GLN A .
+B 2 1 MET 1 1 MET MET B .
+B 2 2 GLU 2 2 GLU GLU B .
+B 2 3 GLY 3 3 GLY GLY B .
+B 2 4 GLY 4 4 GLY GLY B .
+B 2 5 PHE 5 5 PHE PHE B .
+B 2 6 GLY 6 6 GLY GLY B .
+B 2 7 SER 7 7 SER SER B .
+B 2 8 ASP 8 8 ASP ASP B .
+B 2 9 PHE 9 9 PHE PHE B .
+B 2 10 GLY 10 10 GLY GLY B .
+B 2 11 GLY 11 11 GLY GLY B .
+B 2 12 SER 12 12 SER SER B .
+B 2 13 GLY 13 13 GLY GLY B .
+B 2 14 SER 14 14 SER SER B .
+B 2 15 GLY 15 15 GLY GLY B .
+B 2 16 LYS 16 16 LYS LYS B .
+B 2 17 LEU 17 17 LEU LEU B .
+B 2 18 ASP 18 18 ASP ASP B .
+B 2 19 PRO 19 19 PRO PRO B .
+B 2 20 GLY 20 20 GLY GLY B .
+B 2 21 LEU 21 21 LEU LEU B .
+B 2 22 ILE 22 22 ILE ILE B .
+B 2 23 MET 23 23 MET MET B .
+B 2 24 GLU 24 24 GLU GLU B .
+B 2 25 GLN 25 25 GLN GLN B .
+B 2 26 VAL 26 26 VAL VAL B .
+B 2 27 LYS 27 27 LYS LYS B .
+B 2 28 VAL 28 28 VAL VAL B .
+B 2 29 GLN 29 29 GLN GLN B .
+B 2 30 ILE 30 30 ILE ILE B .
+B 2 31 ALA 31 31 ALA ALA B .
+B 2 32 VAL 32 32 VAL VAL B .
+B 2 33 ALA 33 33 ALA ALA B .
+B 2 34 ASN 34 34 ASN ASN B .
+B 2 35 ALA 35 35 ALA ALA B .
+B 2 36 GLN 36 36 GLN GLN B .
+B 2 37 GLU 37 37 GLU GLU B .
+B 2 38 LEU 38 38 LEU LEU B .
+B 2 39 LEU 39 39 LEU LEU B .
+B 2 40 GLN 40 40 GLN GLN B .
+B 2 41 ARG 41 41 ARG ARG B .
+B 2 42 MET 42 42 MET MET B .
+B 2 43 THR 43 43 THR THR B .
+B 2 44 ASP 44 44 ASP ASP B .
+B 2 45 LYS 45 45 LYS LYS B .
+B 2 46 CYS 46 46 CYS CYS B .
+B 2 47 PHE 47 47 PHE PHE B .
+B 2 48 ARG 48 48 ARG ARG B .
+B 2 49 LYS 49 49 LYS LYS B .
+B 2 50 CYS 50 50 CYS CYS B .
+B 2 51 ILE 51 51 ILE ILE B .
+B 2 52 GLY 52 52 GLY GLY B .
+B 2 53 LYS 53 53 LYS LYS B .
+B 2 54 PRO 54 54 PRO PRO B .
+B 2 55 GLY 55 55 GLY GLY B .
+B 2 56 GLY 56 56 GLY GLY B .
+B 2 57 SER 57 57 SER SER B .
+B 2 58 LEU 58 58 LEU LEU B .
+B 2 59 ASP 59 59 ASP ASP B .
+B 2 60 ASN 60 60 ASN ASN B .
+B 2 61 SER 61 61 SER SER B .
+B 2 62 GLU 62 62 GLU GLU B .
+B 2 63 GLN 63 63 GLN GLN B .
+B 2 64 LYS 64 64 LYS LYS B .
+B 2 65 CYS 65 65 CYS CYS B .
+B 2 66 ILE 66 66 ILE ILE B .
+B 2 67 ALA 67 67 ALA ALA B .
+B 2 68 MET 68 68 MET MET B .
+B 2 69 CYS 69 69 CYS CYS B .
+B 2 70 MET 70 70 MET MET B .
+B 2 71 ASP 71 71 ASP ASP B .
+B 2 72 ARG 72 72 ARG ARG B .
+B 2 73 TYR 73 73 TYR TYR B .
+B 2 74 MET 74 74 MET MET B .
+B 2 75 ASP 75 75 ASP ASP B .
+B 2 76 ALA 76 76 ALA ALA B .
+B 2 77 TRP 77 77 TRP TRP B .
+B 2 78 ASN 78 78 ASN ASN B .
+B 2 79 THR 79 79 THR THR B .
+B 2 80 VAL 80 80 VAL VAL B .
+B 2 81 SER 81 81 SER SER B .
+B 2 82 ARG 82 82 ARG ARG B .
+B 2 83 ALA 83 83 ALA ALA B .
+B 2 84 TYR 84 84 TYR TYR B .
+B 2 85 ASN 85 85 ASN ASN B .
+B 2 86 SER 86 86 SER SER B .
+B 2 87 ARG 87 87 ARG ARG B .
+B 2 88 LEU 88 88 LEU LEU B .
+B 2 89 GLN 89 89 GLN GLN B .
+B 2 90 ARG 90 90 ARG ARG B .
+B 2 91 GLU 91 91 GLU GLU B .
+B 2 92 ARG 92 92 ARG ARG B .
+B 2 93 ALA 93 93 ALA ALA B .
+B 2 94 ASN 94 94 ASN ASN B .
+B 2 95 MET 95 95 MET MET B .
+#
+#
+loop_
+_ma_data.id
+_ma_data.name
+_ma_data.content_type
+_ma_data.content_type_other_details
+1 'Homo sapiens (Human) TIMM8B (Q9Y5J9)' target .
+2 'Homo sapiens (Human) TIMM13 (Q9Y5L4)' target .
+3 'Model 5 (top ranked model)' 'model coordinates' .
+4 UniRef30 'reference database' .
+5 'ColabFold DB' 'reference database' .
+#
+#
+loop_
+_ma_data_group.ordinal_id
+_ma_data_group.group_id
+_ma_data_group.data_id
+1 1 1
+2 1 2
+3 1 4
+4 1 5
+5 2 3
+#
+#
+loop_
+_ma_data_ref_db.data_id
+_ma_data_ref_db.name
+_ma_data_ref_db.location_url
+_ma_data_ref_db.version
+_ma_data_ref_db.release_date
+4 UniRef30 http://wwwuser.gwdg.de/~compbiol/colabfold/uniref30_2103.tar.gz
+2021_03 .
+5 'ColabFold DB'
+http://wwwuser.gwdg.de/~compbiol/colabfold/colabfold_envdb_202108.tar.gz 2021_08
+.
+#
+#
+loop_
+_ma_target_entity.entity_id
+_ma_target_entity.data_id
+_ma_target_entity.origin
+1 1 'reference database'
+2 2 'reference database'
+#
+#
+loop_
+_ma_target_entity_instance.asym_id
+_ma_target_entity_instance.entity_id
+_ma_target_entity_instance.details
+A 1 .
+B 2 .
+#
+#
+loop_
+_ma_protocol_step.ordinal_id
+_ma_protocol_step.protocol_id
+_ma_protocol_step.step_id
+_ma_protocol_step.method_type
+_ma_protocol_step.step_name
+_ma_protocol_step.details
+_ma_protocol_step.software_group_id
+_ma_protocol_step.input_data_group_id
+_ma_protocol_step.output_data_group_id
+1 1 1 modeling .
+'Model generated using ColabFold v1.2.0 with AlphaFold-Multimer (v2) producing 5 models with 3 recycles each, without model relaxation, without templates, ranked by ipTM*0.8+pTM*0.2, starting from paired and unpaired MSAs from MMseqs2 (UniRef+Environmental).'
+1 1 2
+2 1 2 'model selection' .
+'Select best model, which is either the top-ranked model as determined by the ColabFold pipeline (ipTM*0.8+pTM*0.2), or else the model with best congruence with crosslinks reported in the related study.'
+. 2 2
+#
+#
+loop_
+_ma_model_list.ordinal_id
+_ma_model_list.model_id
+_ma_model_list.model_group_id
+_ma_model_list.model_name
+_ma_model_list.model_group_name
+_ma_model_list.data_id
+_ma_model_list.model_type
+_ma_model_list.model_type_other_details
+1 1 1 'Model 5 (top ranked model)'
+'Crosslinked Heterodimer AlphaFold-Multimer v2 Models' 3 'Ab initio model' .
+#
+#
+loop_
+_atom_site.group_PDB
+_atom_site.id
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_id
+_atom_site.label_comp_id
+_atom_site.label_seq_id
+_atom_site.auth_seq_id
+_atom_site.pdbx_PDB_ins_code
+_atom_site.label_asym_id
+_atom_site.Cartn_x
+_atom_site.Cartn_y
+_atom_site.Cartn_z
+_atom_site.occupancy
+_atom_site.label_entity_id
+_atom_site.auth_asym_id
+_atom_site.B_iso_or_equiv
+_atom_site.pdbx_PDB_model_num
+ATOM 1 N N . MET 1 1 ? A 8.317 39.011 19.688 1.000 1 A 42.340 1
+ATOM 2 C CA . MET 1 1 ? A 8.849 37.725 19.245 1.000 1 A 42.340 1
+ATOM 3 C C . MET 1 1 ? A 7.739 36.684 19.142 1.000 1 A 42.340 1
+ATOM 4 O O . MET 1 1 ? A 7.973 35.565 18.682 1.000 1 A 42.340 1
+ATOM 5 C CB . MET 1 1 ? A 9.938 37.236 20.200 1.000 1 A 42.340 1
+ATOM 6 C CG . MET 1 1 ? A 11.341 37.665 19.802 1.000 1 A 42.340 1
+ATOM 7 S SD . MET 1 1 ? A 12.633 36.531 20.445 1.000 1 A 42.340 1
+ATOM 8 C CE . MET 1 1 ? A 13.720 37.723 21.276 1.000 1 A 42.340 1
+ATOM 9 N N . ALA 2 2 ? A 6.663 36.923 19.908 1.000 1 A 50.210 1
+ATOM 10 C CA . ALA 2 2 ? A 5.472 36.082 19.989 1.000 1 A 50.210 1
+ATOM 11 C C . ALA 2 2 ? A 4.632 36.197 18.719 1.000 1 A 50.210 1
+ATOM 12 O O . ALA 2 2 ? A 3.979 35.234 18.311 1.000 1 A 50.210 1
+ATOM 13 C CB . ALA 2 2 ? A 4.637 36.457 21.211 1.000 1 A 50.210 1
+ATOM 14 N N . GLU 3 3 ? A 4.548 37.401 18.095 1.000 1 A 53.120 1
+ATOM 15 C CA . GLU 3 3 ? A 3.660 37.590 16.952 1.000 1 A 53.120 1
+ATOM 16 C C . GLU 3 3 ? A 4.168 36.832 15.728 1.000 1 A 53.120 1
+ATOM 17 O O . GLU 3 3 ? A 3.379 36.423 14.874 1.000 1 A 53.120 1
+ATOM 18 C CB . GLU 3 3 ? A 3.513 39.078 16.625 1.000 1 A 53.120 1
+ATOM 19 C CG . GLU 3 3 ? A 2.318 39.739 17.296 1.000 1 A 53.120 1
+ATOM 20 C CD . GLU 3 3 ? A 2.060 41.155 16.803 1.000 1 A 53.120 1
+ATOM 21 O OE1 . GLU 3 3 ? A 1.079 41.369 16.056 1.000 1 A 53.120 1
+ATOM 22 O OE2 . GLU 3 3 ? A 2.848 42.057 17.167 1.000 1 A 53.120 1
+ATOM 23 N N . LEU 4 4 ? A 5.540 36.761 15.527 1.000 1 A 57.340 1
+ATOM 24 C CA . LEU 4 4 ? A 6.082 35.929 14.459 1.000 1 A 57.340 1
+ATOM 25 C C . LEU 4 4 ? A 5.613 34.485 14.603 1.000 1 A 57.340 1
+ATOM 26 O O . LEU 4 4 ? A 5.489 33.766 13.608 1.000 1 A 57.340 1
+ATOM 27 C CB . LEU 4 4 ? A 7.612 35.983 14.461 1.000 1 A 57.340 1
+ATOM 28 C CG . LEU 4 4 ? A 8.245 37.280 13.954 1.000 1 A 57.340 1
+ATOM 29 C CD1 . LEU 4 4 ? A 9.734 37.308 14.286 1.000 1 A 57.340 1
+ATOM 30 C CD2 . LEU 4 4 ? A 8.023 37.433 12.454 1.000 1 A 57.340 1
+ATOM 31 N N . GLY 5 5 ? A 5.333 34.157 15.910 1.000 1 A 60.840 1
+ATOM 32 C CA . GLY 5 5 ? A 5.141 32.745 16.201 1.000 1 A 60.840 1
+ATOM 33 C C . GLY 5 5 ? A 3.789 32.222 15.755 1.000 1 A 60.840 1
+ATOM 34 O O . GLY 5 5 ? A 3.584 31.010 15.669 1.000 1 A 60.840 1
+ATOM 35 N N . GLU 6 6 ? A 2.836 33.215 15.639 1.000 1 A 68.860 1
+ATOM 36 C CA . GLU 6 6 ? A 1.532 32.680 15.260 1.000 1 A 68.860 1
+ATOM 37 C C . GLU 6 6 ? A 1.510 32.265 13.792 1.000 1 A 68.860 1
+ATOM 38 O O . GLU 6 6 ? A 0.965 31.215 13.446 1.000 1 A 68.860 1
+ATOM 39 C CB . GLU 6 6 ? A 0.430 33.706 15.533 1.000 1 A 68.860 1
+ATOM 40 C CG . GLU 6 6 ? A -0.724 33.164 16.364 1.000 1 A 68.860 1
+ATOM 41 C CD . GLU 6 6 ? A -1.623 34.253 16.926 1.000 1 A 68.860 1
+ATOM 42 O OE1 . GLU 6 6 ? A -2.822 34.295 16.569 1.000 1 A 68.860 1
+ATOM 43 O OE2 . GLU 6 6 ? A -1.124 35.072 17.730 1.000 1 A 68.860 1
+ATOM 44 N N . ALA 7 7 ? A 2.015 33.173 12.858 1.000 1 A 68.560 1
+ATOM 45 C CA . ALA 7 7 ? A 2.106 32.831 11.441 1.000 1 A 68.560 1
+ATOM 46 C C . ALA 7 7 ? A 3.004 31.616 11.226 1.000 1 A 68.560 1
+ATOM 47 O O . ALA 7 7 ? A 2.687 30.736 10.422 1.000 1 A 68.560 1
+ATOM 48 C CB . ALA 7 7 ? A 2.625 34.021 10.638 1.000 1 A 68.560 1
+ATOM 49 N N . ASP 8 8 ? A 4.091 31.670 11.883 1.000 1 A 74.650 1
+ATOM 50 C CA . ASP 8 8 ? A 4.995 30.526 11.812 1.000 1 A 74.650 1
+ATOM 51 C C . ASP 8 8 ? A 4.330 29.266 12.361 1.000 1 A 74.650 1
+ATOM 52 O O . ASP 8 8 ? A 4.495 28.178 11.804 1.000 1 A 74.650 1
+ATOM 53 C CB . ASP 8 8 ? A 6.287 30.816 12.579 1.000 1 A 74.650 1
+ATOM 54 C CG . ASP 8 8 ? A 7.184 31.818 11.873 1.000 1 A 74.650 1
+ATOM 55 O OD1 . ASP 8 8 ? A 6.999 32.052 10.659 1.000 1 A 74.650 1
+ATOM 56 O OD2 . ASP 8 8 ? A 8.085 32.376 12.536 1.000 1 A 74.650 1
+ATOM 57 N N . GLU 9 9 ? A 3.564 29.541 13.385 1.000 1 A 80.970 1
+ATOM 58 C CA . GLU 9 9 ? A 2.839 28.415 13.966 1.000 1 A 80.970 1
+ATOM 59 C C . GLU 9 9 ? A 1.776 27.888 13.006 1.000 1 A 80.970 1
+ATOM 60 O O . GLU 9 9 ? A 1.599 26.675 12.873 1.000 1 A 80.970 1
+ATOM 61 C CB . GLU 9 9 ? A 2.193 28.819 15.294 1.000 1 A 80.970 1
+ATOM 62 C CG . GLU 9 9 ? A 1.641 27.646 16.091 1.000 1 A 80.970 1
+ATOM 63 C CD . GLU 9 9 ? A 1.090 28.050 17.450 1.000 1 A 80.970 1
+ATOM 64 O OE1 . GLU 9 9 ? A 0.470 27.201 18.130 1.000 1 A 80.970 1
+ATOM 65 O OE2 . GLU 9 9 ? A 1.280 29.225 17.836 1.000 1 A 80.970 1
+ATOM 66 N N . ALA 10 10 ? A 1.045 28.849 12.370 1.000 1 A 83.480 1
+ATOM 67 C CA . ALA 10 10 ? A 0.026 28.463 11.397 1.000 1 A 83.480 1
+ATOM 68 C C . ALA 10 10 ? A 0.649 27.733 10.211 1.000 1 A 83.480 1
+ATOM 69 O O . ALA 10 10 ? A 0.097 26.744 9.723 1.000 1 A 83.480 1
+ATOM 70 C CB . ALA 10 10 ? A -0.744 29.690 10.918 1.000 1 A 83.480 1
+ATOM 71 N N . GLU 11 11 ? A 1.718 28.214 9.766 1.000 1 A 83.220 1
+ATOM 72 C CA . GLU 11 11 ? A 2.421 27.569 8.661 1.000 1 A 83.220 1
+ATOM 73 C C . GLU 11 11 ? A 2.900 26.174 9.052 1.000 1 A 83.220 1
+ATOM 74 O O . GLU 11 11 ? A 2.785 25.230 8.268 1.000 1 A 83.220 1
+ATOM 75 C CB . GLU 11 11 ? A 3.606 28.423 8.205 1.000 1 A 83.220 1
+ATOM 76 C CG . GLU 11 11 ? A 4.377 27.831 7.034 1.000 1 A 83.220 1
+ATOM 77 C CD . GLU 11 11 ? A 3.551 27.733 5.761 1.000 1 A 83.220 1
+ATOM 78 O OE1 . GLU 11 11 ? A 4.034 27.142 4.768 1.000 1 A 83.220 1
+ATOM 79 O OE2 . GLU 11 11 ? A 2.412 28.251 5.756 1.000 1 A 83.220 1
+ATOM 80 N N . LEU 12 12 ? A 3.484 26.079 10.153 1.000 1 A 83.920 1
+ATOM 81 C CA . LEU 12 12 ? A 3.928 24.784 10.655 1.000 1 A 83.920 1
+ATOM 82 C C . LEU 12 12 ? A 2.758 23.810 10.756 1.000 1 A 83.920 1
+ATOM 83 O O . LEU 12 12 ? A 2.878 22.646 10.367 1.000 1 A 83.920 1
+ATOM 84 C CB . LEU 12 12 ? A 4.598 24.939 12.022 1.000 1 A 83.920 1
+ATOM 85 C CG . LEU 12 12 ? A 5.146 23.660 12.658 1.000 1 A 83.920 1
+ATOM 86 C CD1 . LEU 12 12 ? A 6.267 23.082 11.802 1.000 1 A 83.920 1
+ATOM 87 C CD2 . LEU 12 12 ? A 5.636 23.935 14.076 1.000 1 A 83.920 1
+ATOM 88 N N . GLN 13 13 ? A 1.642 24.295 11.275 1.000 1 A 86.520 1
+ATOM 89 C CA . GLN 13 13 ? A 0.453 23.458 11.394 1.000 1 A 86.520 1
+ATOM 90 C C . GLN 13 13 ? A -0.012 22.966 10.026 1.000 1 A 86.520 1
+ATOM 91 O O . GLN 13 13 ? A -0.416 21.810 9.881 1.000 1 A 86.520 1
+ATOM 92 C CB . GLN 13 13 ? A -0.676 24.222 12.088 1.000 1 A 86.520 1
+ATOM 93 C CG . GLN 13 13 ? A -0.471 24.394 13.587 1.000 1 A 86.520 1
+ATOM 94 C CD . GLN 13 13 ? A -1.564 25.221 14.238 1.000 1 A 86.520 1
+ATOM 95 O OE1 . GLN 13 13 ? A -2.438 25.765 13.556 1.000 1 A 86.520 1
+ATOM 96 N NE2 . GLN 13 13 ? A -1.522 25.322 15.562 1.000 1 A 86.520 1
+ATOM 97 N N . ARG 14 14 ? A 0.058 23.844 9.057 1.000 1 A 88.240 1
+ATOM 98 C CA . ARG 14 14 ? A -0.332 23.469 7.701 1.000 1 A 88.240 1
+ATOM 99 C C . ARG 14 14 ? A 0.605 22.406 7.136 1.000 1 A 88.240 1
+ATOM 100 O O . ARG 14 14 ? A 0.156 21.456 6.491 1.000 1 A 88.240 1
+ATOM 101 C CB . ARG 14 14 ? A -0.345 24.695 6.786 1.000 1 A 88.240 1
+ATOM 102 C CG . ARG 14 14 ? A -1.566 25.583 6.964 1.000 1 A 88.240 1
+ATOM 103 C CD . ARG 14 14 ? A -1.627 26.677 5.907 1.000 1 A 88.240 1
+ATOM 104 N NE . ARG 14 14 ? A -2.673 27.653 6.200 1.000 1 A 88.240 1
+ATOM 105 C CZ . ARG 14 14 ? A -2.883 28.770 5.509 1.000 1 A 88.240 1
+ATOM 106 N NH1 . ARG 14 14 ? A -2.120 29.075 4.466 1.000 1 A 88.240 1
+ATOM 107 N NH2 . ARG 14 14 ? A -3.863 29.588 5.863 1.000 1 A 88.240 1
+ATOM 108 N N . LEU 15 15 ? A 1.829 22.548 7.388 1.000 1 A 85.410 1
+ATOM 109 C CA . LEU 15 15 ? A 2.812 21.587 6.899 1.000 1 A 85.410 1
+ATOM 110 C C . LEU 15 15 ? A 2.621 20.228 7.563 1.000 1 A 85.410 1
+ATOM 111 O O . LEU 15 15 ? A 2.716 19.191 6.903 1.000 1 A 85.410 1
+ATOM 112 C CB . LEU 15 15 ? A 4.233 22.098 7.153 1.000 1 A 85.410 1
+ATOM 113 C CG . LEU 15 15 ? A 4.698 23.269 6.287 1.000 1 A 85.410 1
+ATOM 114 C CD1 . LEU 15 15 ? A 6.064 23.762 6.751 1.000 1 A 85.410 1
+ATOM 115 C CD2 . LEU 15 15 ? A 4.740 22.864 4.817 1.000 1 A 85.410 1
+ATOM 116 N N . VAL 16 16 ? A 2.354 20.300 8.805 1.000 1 A 87.280 1
+ATOM 117 C CA . VAL 16 16 ? A 2.134 19.059 9.541 1.000 1 A 87.280 1
+ATOM 118 C C . VAL 16 16 ? A 0.891 18.353 9.003 1.000 1 A 87.280 1
+ATOM 119 O O . VAL 16 16 ? A 0.897 17.135 8.809 1.000 1 A 87.280 1
+ATOM 120 C CB . VAL 16 16 ? A 1.987 19.317 11.057 1.000 1 A 87.280 1
+ATOM 121 C CG1 . VAL 16 16 ? A 1.502 18.058 11.774 1.000 1 A 87.280 1
+ATOM 122 C CG2 . VAL 16 16 ? A 3.312 19.795 11.648 1.000 1 A 87.280 1
+ATOM 123 N N . ALA 17 17 ? A -0.151 19.083 8.744 1.000 1 A 91.950 1
+ATOM 124 C CA . ALA 17 17 ? A -1.385 18.509 8.214 1.000 1 A 91.950 1
+ATOM 125 C C . ALA 17 17 ? A -1.157 17.896 6.835 1.000 1 A 91.950 1
+ATOM 126 O O . ALA 17 17 ? A -1.675 16.818 6.534 1.000 1 A 91.950 1
+ATOM 127 C CB . ALA 17 17 ? A -2.480 19.570 8.147 1.000 1 A 91.950 1
+ATOM 128 N N . ALA 18 18 ? A -0.447 18.537 6.044 1.000 1 A 90.180 1
+ATOM 129 C CA . ALA 18 18 ? A -0.139 18.037 4.706 1.000 1 A 90.180 1
+ATOM 130 C C . ALA 18 18 ? A 0.662 16.741 4.776 1.000 1 A 90.180 1
+ATOM 131 O O . ALA 18 18 ? A 0.387 15.793 4.037 1.000 1 A 90.180 1
+ATOM 132 C CB . ALA 18 18 ? A 0.625 19.090 3.908 1.000 1 A 90.180 1
+ATOM 133 N N . GLU 19 19 ? A 1.599 16.720 5.725 1.000 1 A 90.000 1
+ATOM 134 C CA . GLU 19 19 ? A 2.421 15.524 5.884 1.000 1 A 90.000 1
+ATOM 135 C C . GLU 19 19 ? A 1.595 14.352 6.406 1.000 1 A 90.000 1
+ATOM 136 O O . GLU 19 19 ? A 1.827 13.203 6.024 1.000 1 A 90.000 1
+ATOM 137 C CB . GLU 19 19 ? A 3.596 15.800 6.826 1.000 1 A 90.000 1
+ATOM 138 C CG . GLU 19 19 ? A 4.634 14.688 6.857 1.000 1 A 90.000 1
+ATOM 139 C CD . GLU 19 19 ? A 5.268 14.421 5.501 1.000 1 A 90.000 1
+ATOM 140 O OE1 . GLU 19 19 ? A 5.732 13.283 5.261 1.000 1 A 90.000 1
+ATOM 141 O OE2 . GLU 19 19 ? A 5.301 15.358 4.672 1.000 1 A 90.000 1
+ATOM 142 N N . GLN 20 20 ? A 0.669 14.647 7.216 1.000 1 A 91.230 1
+ATOM 143 C CA . GLN 20 20 ? A -0.207 13.614 7.760 1.000 1 A 91.230 1
+ATOM 144 C C . GLN 20 20 ? A -1.079 13.002 6.667 1.000 1 A 91.230 1
+ATOM 145 O O . GLN 20 20 ? A -1.286 11.787 6.639 1.000 1 A 91.230 1
+ATOM 146 C CB . GLN 20 20 ? A -1.085 14.186 8.874 1.000 1 A 91.230 1
+ATOM 147 C CG . GLN 20 20 ? A -0.355 14.376 10.196 1.000 1 A 91.230 1
+ATOM 148 C CD . GLN 20 20 ? A -1.245 14.953 11.281 1.000 1 A 91.230 1
+ATOM 149 O OE1 . GLN 20 20 ? A -2.358 15.413 11.009 1.000 1 A 91.230 1
+ATOM 150 N NE2 . GLN 20 20 ? A -0.760 14.934 12.518 1.000 1 A 91.230 1
+ATOM 151 N N . GLN 21 21 ? A -1.579 13.771 5.764 1.000 1 A 93.770 1
+ATOM 152 C CA . GLN 21 21 ? A -2.386 13.287 4.649 1.000 1 A 93.770 1
+ATOM 153 C C . GLN 21 21 ? A -1.567 12.388 3.727 1.000 1 A 93.770 1
+ATOM 154 O O . GLN 21 21 ? A -2.046 11.342 3.285 1.000 1 A 93.770 1
+ATOM 155 C CB . GLN 21 21 ? A -2.969 14.459 3.858 1.000 1 A 93.770 1
+ATOM 156 C CG . GLN 21 21 ? A -4.085 15.196 4.585 1.000 1 A 93.770 1
+ATOM 157 C CD . GLN 21 21 ? A -4.669 16.332 3.766 1.000 1 A 93.770 1
+ATOM 158 O OE1 . GLN 21 21 ? A -3.935 17.113 3.152 1.000 1 A 93.770 1
+ATOM 159 N NE2 . GLN 21 21 ? A -5.994 16.433 3.751 1.000 1 A 93.770 1
+ATOM 160 N N . LYS 22 22 ? A -0.394 12.839 3.532 1.000 1 A 93.000 1
+ATOM 161 C CA . LYS 22 22 ? A 0.493 12.033 2.697 1.000 1 A 93.000 1
+ATOM 162 C C . LYS 22 22 ? A 0.773 10.678 3.341 1.000 1 A 93.000 1
+ATOM 163 O O . LYS 22 22 ? A 0.773 9.650 2.661 1.000 1 A 93.000 1
+ATOM 164 C CB . LYS 22 22 ? A 1.806 12.773 2.438 1.000 1 A 93.000 1
+ATOM 165 C CG . LYS 22 22 ? A 2.724 12.076 1.445 1.000 1 A 93.000 1
+ATOM 166 C CD . LYS 22 22 ? A 3.986 12.888 1.184 1.000 1 A 93.000 1
+ATOM 167 C CE . LYS 22 22 ? A 4.951 12.145 0.270 1.000 1 A 93.000 1
+ATOM 168 N NZ . LYS 22 22 ? A 6.208 12.920 0.046 1.000 1 A 93.000 1
+ATOM 169 N N . ALA 23 23 ? A 1.045 10.698 4.626 1.000 1 A 92.950 1
+ATOM 170 C CA . ALA 23 23 ? A 1.327 9.467 5.360 1.000 1 A 92.950 1
+ATOM 171 C C . ALA 23 23 ? A 0.129 8.523 5.328 1.000 1 A 92.950 1
+ATOM 172 O O . ALA 23 23 ? A 0.291 7.307 5.196 1.000 1 A 92.950 1
+ATOM 173 C CB . ALA 23 23 ? A 1.713 9.784 6.803 1.000 1 A 92.950 1
+ATOM 174 N N . GLN 24 24 ? A -1.068 9.056 5.420 1.000 1 A 95.140 1
+ATOM 175 C CA . GLN 24 24 ? A -2.276 8.240 5.375 1.000 1 A 95.140 1
+ATOM 176 C C . GLN 24 24 ? A -2.455 7.598 4.002 1.000 1 A 95.140 1
+ATOM 177 O O . GLN 24 24 ? A -2.839 6.430 3.903 1.000 1 A 95.140 1
+ATOM 178 C CB . GLN 24 24 ? A -3.505 9.080 5.726 1.000 1 A 95.140 1
+ATOM 179 C CG . GLN 24 24 ? A -3.626 9.404 7.208 1.000 1 A 95.140 1
+ATOM 180 C CD . GLN 24 24 ? A -4.808 10.303 7.519 1.000 1 A 95.140 1
+ATOM 181 O OE1 . GLN 24 24 ? A -5.570 10.680 6.623 1.000 1 A 95.140 1
+ATOM 182 N NE2 . GLN 24 24 ? A -4.969 10.654 8.790 1.000 1 A 95.140 1
+ATOM 183 N N . PHE 25 25 ? A -2.205 8.409 3.000 1.000 1 A 96.070 1
+ATOM 184 C CA . PHE 25 25 ? A -2.278 7.881 1.642 1.000 1 A 96.070 1
+ATOM 185 C C . PHE 25 25 ? A -1.309 6.719 1.461 1.000 1 A 96.070 1
+ATOM 186 O O . PHE 25 25 ? A -1.691 5.657 0.963 1.000 1 A 96.070 1
+ATOM 187 C CB . PHE 25 25 ? A -1.976 8.981 0.619 1.000 1 A 96.070 1
+ATOM 188 C CG . PHE 25 25 ? A -2.043 8.515 -0.810 1.000 1 A 96.070 1
+ATOM 189 C CD1 . PHE 25 25 ? A -0.922 7.985 -1.436 1.000 1 A 96.070 1
+ATOM 190 C CD2 . PHE 25 25 ? A -3.228 8.608 -1.528 1.000 1 A 96.070 1
+ATOM 191 C CE1 . PHE 25 25 ? A -0.981 7.553 -2.759 1.000 1 A 96.070 1
+ATOM 192 C CE2 . PHE 25 25 ? A -3.295 8.178 -2.850 1.000 1 A 96.070 1
+ATOM 193 C CZ . PHE 25 25 ? A -2.170 7.652 -3.464 1.000 1 A 96.070 1
+ATOM 194 N N . THR 26 26 ? A -0.047 6.896 1.854 1.000 1 A 95.710 1
+ATOM 195 C CA . THR 26 26 ? A 0.990 5.878 1.727 1.000 1 A 95.710 1
+ATOM 196 C C . THR 26 26 ? A 0.615 4.623 2.509 1.000 1 A 95.710 1
+ATOM 197 O O . THR 26 26 ? A 0.799 3.504 2.023 1.000 1 A 95.710 1
+ATOM 198 C CB . THR 26 26 ? A 2.352 6.404 2.217 1.000 1 A 95.710 1
+ATOM 199 O OG1 . THR 26 26 ? A 2.724 7.548 1.439 1.000 1 A 95.710 1
+ATOM 200 C CG2 . THR 26 26 ? A 3.434 5.338 2.080 1.000 1 A 95.710 1
+ATOM 201 N N . ALA 27 27 ? A 0.092 4.810 3.679 1.000 1 A 96.220 1
+ATOM 202 C CA . ALA 27 27 ? A -0.321 3.674 4.500 1.000 1 A 96.220 1
+ATOM 203 C C . ALA 27 27 ? A -1.422 2.872 3.812 1.000 1 A 96.220 1
+ATOM 204 O O . ALA 27 27 ? A -1.417 1.639 3.851 1.000 1 A 96.220 1
+ATOM 205 C CB . ALA 27 27 ? A -0.792 4.152 5.871 1.000 1 A 96.220 1
+ATOM 206 N N . GLN 28 28 ? A -2.309 3.560 3.209 1.000 1 A 97.500 1
+ATOM 207 C CA . GLN 28 28 ? A -3.396 2.877 2.515 1.000 1 A 97.500 1
+ATOM 208 C C . GLN 28 28 ? A -2.879 2.125 1.292 1.000 1 A 97.500 1
+ATOM 209 O O . GLN 28 28 ? A -3.344 1.022 0.994 1.000 1 A 97.500 1
+ATOM 210 C CB . GLN 28 28 ? A -4.478 3.874 2.099 1.000 1 A 97.500 1
+ATOM 211 C CG . GLN 28 28 ? A -5.802 3.223 1.722 1.000 1 A 97.500 1
+ATOM 212 C CD . GLN 28 28 ? A -6.418 2.439 2.865 1.000 1 A 97.500 1
+ATOM 213 O OE1 . GLN 28 28 ? A -6.447 2.903 4.009 1.000 1 A 97.500 1
+ATOM 214 N NE2 . GLN 28 28 ? A -6.913 1.243 2.565 1.000 1 A 97.500 1
+ATOM 215 N N . VAL 29 29 ? A -1.958 2.745 0.665 1.000 1 A 98.160 1
+ATOM 216 C CA . VAL 29 29 ? A -1.369 2.068 -0.486 1.000 1 A 98.160 1
+ATOM 217 C C . VAL 29 29 ? A -0.673 0.787 -0.032 1.000 1 A 98.160 1
+ATOM 218 O O . VAL 29 29 ? A -0.780 -0.251 -0.689 1.000 1 A 98.160 1
+ATOM 219 C CB . VAL 29 29 ? A -0.371 2.982 -1.232 1.000 1 A 98.160 1
+ATOM 220 C CG1 . VAL 29 29 ? A 0.346 2.209 -2.337 1.000 1 A 98.160 1
+ATOM 221 C CG2 . VAL 29 29 ? A -1.092 4.199 -1.809 1.000 1 A 98.160 1
+ATOM 222 N N . HIS 30 30 ? A 0.087 0.804 1.078 1.000 1 A 97.430 1
+ATOM 223 C CA . HIS 30 30 ? A 0.697 -0.399 1.632 1.000 1 A 97.430 1
+ATOM 224 C C . HIS 30 30 ? A -0.351 -1.473 1.904 1.000 1 A 97.430 1
+ATOM 225 O O . HIS 30 30 ? A -0.123 -2.653 1.630 1.000 1 A 97.430 1
+ATOM 226 C CB . HIS 30 30 ? A 1.458 -0.071 2.918 1.000 1 A 97.430 1
+ATOM 227 C CG . HIS 30 30 ? A 2.800 0.544 2.681 1.000 1 A 97.430 1
+ATOM 228 N ND1 . HIS 30 30 ? A 3.783 -0.076 1.940 1.000 1 A 97.430 1
+ATOM 229 C CD2 . HIS 30 30 ? A 3.320 1.728 3.084 1.000 1 A 97.430 1
+ATOM 230 C CE1 . HIS 30 30 ? A 4.852 0.701 1.900 1.000 1 A 97.430 1
+ATOM 231 N NE2 . HIS 30 30 ? A 4.597 1.801 2.586 1.000 1 A 97.430 1
+ATOM 232 N N . HIS 31 31 ? A -1.432 -1.041 2.395 1.000 1 A 97.810 1
+ATOM 233 C CA . HIS 31 31 ? A -2.499 -1.992 2.687 1.000 1 A 97.810 1
+ATOM 234 C C . HIS 31 31 ? A -3.031 -2.632 1.409 1.000 1 A 97.810 1
+ATOM 235 O O . HIS 31 31 ? A -3.223 -3.849 1.352 1.000 1 A 97.810 1
+ATOM 236 C CB . HIS 31 31 ? A -3.638 -1.304 3.443 1.000 1 A 97.810 1
+ATOM 237 C CG . HIS 31 31 ? A -4.754 -2.227 3.815 1.000 1 A 97.810 1
+ATOM 238 N ND1 . HIS 31 31 ? A -4.593 -3.272 4.698 1.000 1 A 97.810 1
+ATOM 239 C CD2 . HIS 31 31 ? A -6.050 -2.258 3.423 1.000 1 A 97.810 1
+ATOM 240 C CE1 . HIS 31 31 ? A -5.744 -3.908 4.834 1.000 1 A 97.810 1
+ATOM 241 N NE2 . HIS 31 31 ? A -6.645 -3.313 4.070 1.000 1 A 97.810 1
+ATOM 242 N N . PHE 32 32 ? A -3.264 -1.821 0.435 1.000 1 A 98.670 1
+ATOM 243 C CA . PHE 32 32 ? A -3.705 -2.355 -0.848 1.000 1 A 98.670 1
+ATOM 244 C C . PHE 32 32 ? A -2.676 -3.327 -1.413 1.000 1 A 98.670 1
+ATOM 245 O O . PHE 32 32 ? A -3.035 -4.381 -1.942 1.000 1 A 98.670 1
+ATOM 246 C CB . PHE 32 32 ? A -3.960 -1.221 -1.845 1.000 1 A 98.670 1
+ATOM 247 C CG . PHE 32 32 ? A -5.127 -0.343 -1.481 1.000 1 A 98.670 1
+ATOM 248 C CD1 . PHE 32 32 ? A -6.216 -0.861 -0.791 1.000 1 A 98.670 1
+ATOM 249 C CD2 . PHE 32 32 ? A -5.135 1.001 -1.830 1.000 1 A 98.670 1
+ATOM 250 C CE1 . PHE 32 32 ? A -7.297 -0.051 -0.452 1.000 1 A 98.670 1
+ATOM 251 C CE2 . PHE 32 32 ? A -6.212 1.817 -1.495 1.000 1 A 98.670 1
+ATOM 252 C CZ . PHE 32 32 ? A -7.292 1.289 -0.807 1.000 1 A 98.670 1
+ATOM 253 N N . MET 33 33 ? A -1.433 -2.960 -1.285 1.000 1 A 98.550 1
+ATOM 254 C CA . MET 33 33 ? A -0.363 -3.819 -1.786 1.000 1 A 98.550 1
+ATOM 255 C C . MET 33 33 ? A -0.393 -5.180 -1.099 1.000 1 A 98.550 1
+ATOM 256 O O . MET 33 33 ? A -0.173 -6.209 -1.741 1.000 1 A 98.550 1
+ATOM 257 C CB . MET 33 33 ? A 1.000 -3.157 -1.578 1.000 1 A 98.550 1
+ATOM 258 C CG . MET 33 33 ? A 1.329 -2.093 -2.611 1.000 1 A 98.550 1
+ATOM 259 S SD . MET 33 33 ? A 1.381 -2.763 -4.319 1.000 1 A 98.550 1
+ATOM 260 C CE . MET 33 33 ? A 2.845 -3.828 -4.200 1.000 1 A 98.550 1
+ATOM 261 N N . GLU 34 34 ? A -0.637 -5.218 0.149 1.000 1 A 97.310 1
+ATOM 262 C CA . GLU 34 34 ? A -0.710 -6.466 0.903 1.000 1 A 97.310 1
+ATOM 263 C C . GLU 34 34 ? A -1.802 -7.380 0.353 1.000 1 A 97.310 1
+ATOM 264 O O . GLU 34 34 ? A -1.599 -8.589 0.222 1.000 1 A 97.310 1
+ATOM 265 C CB . GLU 34 34 ? A -0.957 -6.185 2.387 1.000 1 A 97.310 1
+ATOM 266 C CG . GLU 34 34 ? A 0.272 -5.684 3.131 1.000 1 A 97.310 1
+ATOM 267 C CD . GLU 34 34 ? A 0.049 -5.537 4.628 1.000 1 A 97.310 1
+ATOM 268 O OE1 . GLU 34 34 ? A 1.000 -5.158 5.349 1.000 1 A 97.310 1
+ATOM 269 O OE2 . GLU 34 34 ? A -1.085 -5.803 5.083 1.000 1 A 97.310 1
+ATOM 270 N N . LEU 35 35 ? A -2.847 -6.789 -0.045 1.000 1 A 98.310 1
+ATOM 271 C CA . LEU 35 35 ? A -3.994 -7.564 -0.506 1.000 1 A 98.310 1
+ATOM 272 C C . LEU 35 35 ? A -3.877 -7.875 -1.994 1.000 1 A 98.310 1
+ATOM 273 O O . LEU 35 35 ? A -3.984 -9.035 -2.400 1.000 1 A 98.310 1
+ATOM 274 C CB . LEU 35 35 ? A -5.297 -6.807 -0.232 1.000 1 A 98.310 1
+ATOM 275 C CG . LEU 35 35 ? A -5.648 -6.573 1.238 1.000 1 A 98.310 1
+ATOM 276 C CD1 . LEU 35 35 ? A -6.800 -5.580 1.356 1.000 1 A 98.310 1
+ATOM 277 C CD2 . LEU 35 35 ? A -6.000 -7.890 1.921 1.000 1 A 98.310 1
+ATOM 278 N N . CYS 36 36 ? A -3.599 -6.907 -2.733 1.000 1 A 98.780 1
+ATOM 279 C CA . CYS 36 36 ? A -3.684 -7.016 -4.185 1.000 1 A 98.780 1
+ATOM 280 C C . CYS 36 36 ? A -2.482 -7.766 -4.747 1.000 1 A 98.780 1
+ATOM 281 O O . CYS 36 36 ? A -2.603 -8.485 -5.741 1.000 1 A 98.780 1
+ATOM 282 C CB . CYS 36 36 ? A -3.776 -5.630 -4.823 1.000 1 A 98.780 1
+ATOM 283 S SG . CYS 36 36 ? A -5.266 -4.717 -4.368 1.000 1 A 98.780 1
+ATOM 284 N N . TRP 37 37 ? A -1.318 -7.660 -4.124 1.000 1 A 98.390 1
+ATOM 285 C CA . TRP 37 37 ? A -0.132 -8.388 -4.563 1.000 1 A 98.390 1
+ATOM 286 C C . TRP 37 37 ? A -0.393 -9.890 -4.586 1.000 1 A 98.390 1
+ATOM 287 O O . TRP 37 37 ? A -0.144 -10.555 -5.595 1.000 1 A 98.390 1
+ATOM 288 C CB . TRP 37 37 ? A 1.059 -8.077 -3.652 1.000 1 A 98.390 1
+ATOM 289 C CG . TRP 37 37 ? A 2.295 -8.860 -3.977 1.000 1 A 98.390 1
+ATOM 290 C CD1 . TRP 37 37 ? A 2.684 -10.051 -3.429 1.000 1 A 98.390 1
+ATOM 291 C CD2 . TRP 37 37 ? A 3.308 -8.504 -4.923 1.000 1 A 98.390 1
+ATOM 292 N NE1 . TRP 37 37 ? A 3.878 -10.457 -3.978 1.000 1 A 98.390 1
+ATOM 293 C CE2 . TRP 37 37 ? A 4.282 -9.527 -4.897 1.000 1 A 98.390 1
+ATOM 294 C CE3 . TRP 37 37 ? A 3.486 -7.419 -5.791 1.000 1 A 98.390 1
+ATOM 295 C CZ2 . TRP 37 37 ? A 5.419 -9.495 -5.708 1.000 1 A 98.390 1
+ATOM 296 C CZ3 . TRP 37 37 ? A 4.618 -7.390 -6.597 1.000 1 A 98.390 1
+ATOM 297 C CH2 . TRP 37 37 ? A 5.569 -8.422 -6.548 1.000 1 A 98.390 1
+ATOM 298 N N . ASP 38 38 ? A -0.931 -10.403 -3.573 1.000 1 A 96.190 1
+ATOM 299 C CA . ASP 38 38 ? A -1.173 -11.836 -3.445 1.000 1 A 96.190 1
+ATOM 300 C C . ASP 38 38 ? A -2.265 -12.296 -4.408 1.000 1 A 96.190 1
+ATOM 301 O O . ASP 38 38 ? A -2.207 -13.409 -4.935 1.000 1 A 96.190 1
+ATOM 302 C CB . ASP 38 38 ? A -1.558 -12.189 -2.006 1.000 1 A 96.190 1
+ATOM 303 C CG . ASP 38 38 ? A -0.385 -12.117 -1.045 1.000 1 A 96.190 1
+ATOM 304 O OD1 . ASP 38 38 ? A 0.779 -12.118 -1.501 1.000 1 A 96.190 1
+ATOM 305 O OD2 . ASP 38 38 ? A -0.626 -12.062 0.181 1.000 1 A 96.190 1
+ATOM 306 N N . LYS 39 39 ? A -3.116 -11.478 -4.692 1.000 1 A 97.860 1
+ATOM 307 C CA . LYS 39 39 ? A -4.246 -11.841 -5.542 1.000 1 A 97.860 1
+ATOM 308 C C . LYS 39 39 ? A -3.873 -11.756 -7.019 1.000 1 A 97.860 1
+ATOM 309 O O . LYS 39 39 ? A -4.381 -12.524 -7.839 1.000 1 A 97.860 1
+ATOM 310 C CB . LYS 39 39 ? A -5.447 -10.940 -5.253 1.000 1 A 97.860 1
+ATOM 311 C CG . LYS 39 39 ? A -6.323 -11.424 -4.106 1.000 1 A 97.860 1
+ATOM 312 C CD . LYS 39 39 ? A -7.543 -10.531 -3.919 1.000 1 A 97.860 1
+ATOM 313 C CE . LYS 39 39 ? A -8.305 -10.884 -2.649 1.000 1 A 97.860 1
+ATOM 314 N NZ . LYS 39 39 ? A -9.183 -12.076 -2.843 1.000 1 A 97.860 1
+ATOM 315 N N . CYS 40 40 ? A -3.018 -10.893 -7.305 1.000 1 A 98.460 1
+ATOM 316 C CA . CYS 40 40 ? A -2.875 -10.564 -8.719 1.000 1 A 98.460 1
+ATOM 317 C C . CYS 40 40 ? A -1.506 -10.984 -9.241 1.000 1 A 98.460 1
+ATOM 318 O O . CYS 40 40 ? A -1.329 -11.180 -10.444 1.000 1 A 98.460 1
+ATOM 319 C CB . CYS 40 40 ? A -3.079 -9.066 -8.944 1.000 1 A 98.460 1
+ATOM 320 S SG . CYS 40 40 ? A -4.741 -8.489 -8.536 1.000 1 A 98.460 1
+ATOM 321 N N . VAL 41 41 ? A -0.455 -11.037 -8.365 1.000 1 A 97.380 1
+ATOM 322 C CA . VAL 41 41 ? A 0.897 -11.321 -8.833 1.000 1 A 97.380 1
+ATOM 323 C C . VAL 41 41 ? A 1.272 -12.761 -8.489 1.000 1 A 97.380 1
+ATOM 324 O O . VAL 41 41 ? A 1.556 -13.076 -7.331 1.000 1 A 97.380 1
+ATOM 325 C CB . VAL 41 41 ? A 1.926 -10.343 -8.221 1.000 1 A 97.380 1
+ATOM 326 C CG1 . VAL 41 41 ? A 3.325 -10.621 -8.767 1.000 1 A 97.380 1
+ATOM 327 C CG2 . VAL 41 41 ? A 1.517 -8.898 -8.500 1.000 1 A 97.380 1
+ATOM 328 N N . GLU 42 42 ? A 1.386 -13.588 -9.521 1.000 1 A 93.060 1
+ATOM 329 C CA . GLU 42 42 ? A 1.711 -14.994 -9.304 1.000 1 A 93.060 1
+ATOM 330 C C . GLU 42 42 ? A 3.221 -15.210 -9.261 1.000 1 A 93.060 1
+ATOM 331 O O . GLU 42 42 ? A 3.739 -15.822 -8.324 1.000 1 A 93.060 1
+ATOM 332 C CB . GLU 42 42 ? A 1.086 -15.866 -10.397 1.000 1 A 93.060 1
+ATOM 333 C CG . GLU 42 42 ? A 1.159 -17.358 -10.110 1.000 1 A 93.060 1
+ATOM 334 C CD . GLU 42 42 ? A 0.412 -18.203 -11.129 1.000 1 A 93.060 1
+ATOM 335 O OE1 . GLU 42 42 ? A 0.426 -19.449 -11.012 1.000 1 A 93.060 1
+ATOM 336 O OE2 . GLU 42 42 ? A -0.191 -17.613 -12.054 1.000 1 A 93.060 1
+ATOM 337 N N . LYS 43 43 ? A 3.946 -14.840 -10.170 1.000 1 A 91.460 1
+ATOM 338 C CA . LYS 43 43 ? A 5.399 -14.940 -10.267 1.000 1 A 91.460 1
+ATOM 339 C C . LYS 43 43 ? A 5.998 -13.673 -10.870 1.000 1 A 91.460 1
+ATOM 340 O O . LYS 43 43 ? A 5.490 -13.152 -11.865 1.000 1 A 91.460 1
+ATOM 341 C CB . LYS 43 43 ? A 5.799 -16.157 -11.103 1.000 1 A 91.460 1
+ATOM 342 C CG . LYS 43 43 ? A 5.593 -17.489 -10.395 1.000 1 A 91.460 1
+ATOM 343 C CD . LYS 43 43 ? A 6.118 -18.651 -11.228 1.000 1 A 91.460 1
+ATOM 344 C CE . LYS 43 43 ? A 5.990 -19.974 -10.485 1.000 1 A 91.460 1
+ATOM 345 N NZ . LYS 43 43 ? A 5.510 -21.069 -11.382 1.000 1 A 91.460 1
+ATOM 346 N N . PRO 44 44 ? A 7.094 -13.337 -10.202 1.000 1 A 91.390 1
+ATOM 347 C CA . PRO 44 44 ? A 7.736 -12.146 -10.763 1.000 1 A 91.390 1
+ATOM 348 C C . PRO 44 44 ? A 8.408 -12.416 -12.108 1.000 1 A 91.390 1
+ATOM 349 O O . PRO 44 44 ? A 9.214 -13.342 -12.224 1.000 1 A 91.390 1
+ATOM 350 C CB . PRO 44 44 ? A 8.773 -11.771 -9.701 1.000 1 A 91.390 1
+ATOM 351 C CG . PRO 44 44 ? A 8.973 -13.020 -8.905 1.000 1 A 91.390 1
+ATOM 352 C CD . PRO 44 44 ? A 7.768 -13.898 -9.083 1.000 1 A 91.390 1
+ATOM 353 N N . GLY 45 45 ? A 7.935 -11.667 -13.203 1.000 1 A 91.100 1
+ATOM 354 C CA . GLY 45 45 ? A 8.499 -11.821 -14.535 1.000 1 A 91.100 1
+ATOM 355 C C . GLY 45 45 ? A 9.357 -10.645 -14.959 1.000 1 A 91.100 1
+ATOM 356 O O . GLY 45 45 ? A 9.815 -9.869 -14.119 1.000 1 A 91.100 1
+ATOM 357 N N . ASN 46 46 ? A 9.684 -10.639 -16.193 1.000 1 A 93.150 1
+ATOM 358 C CA . ASN 46 46 ? A 10.572 -9.621 -16.743 1.000 1 A 93.150 1
+ATOM 359 C C . ASN 46 46 ? A 9.893 -8.255 -16.799 1.000 1 A 93.150 1
+ATOM 360 O O . ASN 46 46 ? A 10.565 -7.222 -16.780 1.000 1 A 93.150 1
+ATOM 361 C CB . ASN 46 46 ? A 11.058 -10.029 -18.135 1.000 1 A 93.150 1
+ATOM 362 C CG . ASN 46 46 ? A 12.259 -9.224 -18.594 1.000 1 A 93.150 1
+ATOM 363 O OD1 . ASN 46 46 ? A 13.269 -9.139 -17.891 1.000 1 A 93.150 1
+ATOM 364 N ND2 . ASN 46 46 ? A 12.158 -8.630 -19.777 1.000 1 A 93.150 1
+ATOM 365 N N . ARG 47 47 ? A 8.561 -8.366 -16.863 1.000 1 A 94.720 1
+ATOM 366 C CA . ARG 47 47 ? A 7.775 -7.136 -16.867 1.000 1 A 94.720 1
+ATOM 367 C C . ARG 47 47 ? A 6.407 -7.358 -16.230 1.000 1 A 94.720 1
+ATOM 368 O O . ARG 47 47 ? A 5.961 -8.498 -16.087 1.000 1 A 94.720 1
+ATOM 369 C CB . ARG 47 47 ? A 7.610 -6.608 -18.293 1.000 1 A 94.720 1
+ATOM 370 C CG . ARG 47 47 ? A 6.898 -7.572 -19.229 1.000 1 A 94.720 1
+ATOM 371 C CD . ARG 47 47 ? A 6.821 -7.028 -20.648 1.000 1 A 94.720 1
+ATOM 372 N NE . ARG 47 47 ? A 6.094 -7.933 -21.534 1.000 1 A 94.720 1
+ATOM 373 C CZ . ARG 47 47 ? A 4.984 -7.617 -22.195 1.000 1 A 94.720 1
+ATOM 374 N NH1 . ARG 47 47 ? A 4.450 -6.406 -22.084 1.000 1 A 94.720 1
+ATOM 375 N NH2 . ARG 47 47 ? A 4.404 -8.518 -22.975 1.000 1 A 94.720 1
+ATOM 376 N N . LEU 48 48 ? A 5.890 -6.273 -15.775 1.000 1 A 96.150 1
+ATOM 377 C CA . LEU 48 48 ? A 4.498 -6.327 -15.341 1.000 1 A 96.150 1
+ATOM 378 C C . LEU 48 48 ? A 3.554 -6.322 -16.538 1.000 1 A 96.150 1
+ATOM 379 O O . LEU 48 48 ? A 3.301 -5.270 -17.130 1.000 1 A 96.150 1
+ATOM 380 C CB . LEU 48 48 ? A 4.178 -5.148 -14.418 1.000 1 A 96.150 1
+ATOM 381 C CG . LEU 48 48 ? A 2.881 -5.250 -13.613 1.000 1 A 96.150 1
+ATOM 382 C CD1 . LEU 48 48 ? A 2.997 -6.345 -12.558 1.000 1 A 96.150 1
+ATOM 383 C CD2 . LEU 48 48 ? A 2.546 -3.910 -12.967 1.000 1 A 96.150 1
+ATOM 384 N N . ASP 49 49 ? A 2.930 -7.506 -16.794 1.000 1 A 95.290 1
+ATOM 385 C CA . ASP 49 49 ? A 2.102 -7.610 -17.991 1.000 1 A 95.290 1
+ATOM 386 C C . ASP 49 49 ? A 0.766 -6.896 -17.799 1.000 1 A 95.290 1
+ATOM 387 O O . ASP 49 49 ? A 0.370 -6.602 -16.669 1.000 1 A 95.290 1
+ATOM 388 C CB . ASP 49 49 ? A 1.867 -9.078 -18.355 1.000 1 A 95.290 1
+ATOM 389 C CG . ASP 49 49 ? A 1.089 -9.835 -17.293 1.000 1 A 95.290 1
+ATOM 390 O OD1 . ASP 49 49 ? A -0.160 -9.830 -17.332 1.000 1 A 95.290 1
+ATOM 391 O OD2 . ASP 49 49 ? A 1.732 -10.440 -16.408 1.000 1 A 95.290 1
+ATOM 392 N N . SER 50 50 ? A 0.112 -6.625 -18.900 1.000 1 A 96.670 1
+ATOM 393 C CA . SER 50 50 ? A -1.110 -5.827 -18.916 1.000 1 A 96.670 1
+ATOM 394 C C . SER 50 50 ? A -2.213 -6.491 -18.099 1.000 1 A 96.670 1
+ATOM 395 O O . SER 50 50 ? A -2.973 -5.812 -17.405 1.000 1 A 96.670 1
+ATOM 396 C CB . SER 50 50 ? A -1.588 -5.607 -20.351 1.000 1 A 96.670 1
+ATOM 397 O OG . SER 50 50 ? A -2.710 -4.741 -20.380 1.000 1 A 96.670 1
+ATOM 398 N N . ARG 51 51 ? A -2.271 -7.817 -18.142 1.000 1 A 97.350 1
+ATOM 399 C CA . ARG 51 51 ? A -3.290 -8.556 -17.403 1.000 1 A 97.350 1
+ATOM 400 C C . ARG 51 51 ? A -3.133 -8.351 -15.900 1.000 1 A 97.350 1
+ATOM 401 O O . ARG 51 51 ? A -4.116 -8.116 -15.194 1.000 1 A 97.350 1
+ATOM 402 C CB . ARG 51 51 ? A -3.223 -10.047 -17.738 1.000 1 A 97.350 1
+ATOM 403 C CG . ARG 51 51 ? A -4.269 -10.887 -17.023 1.000 1 A 97.350 1
+ATOM 404 C CD . ARG 51 51 ? A -4.200 -12.350 -17.440 1.000 1 A 97.350 1
+ATOM 405 N NE . ARG 51 51 ? A -5.301 -13.125 -16.875 1.000 1 A 97.350 1
+ATOM 406 C CZ . ARG 51 51 ? A -5.827 -14.212 -17.432 1.000 1 A 97.350 1
+ATOM 407 N NH1 . ARG 51 51 ? A -5.361 -14.676 -18.586 1.000 1 A 97.350 1
+ATOM 408 N NH2 . ARG 51 51 ? A -6.827 -14.840 -16.831 1.000 1 A 97.350 1
+ATOM 409 N N . THR 52 52 ? A -1.889 -8.478 -15.422 1.000 1 A 98.100 1
+ATOM 410 C CA . THR 52 52 ? A -1.598 -8.291 -14.005 1.000 1 A 98.100 1
+ATOM 411 C C . THR 52 52 ? A -1.863 -6.848 -13.584 1.000 1 A 98.100 1
+ATOM 412 O O . THR 52 52 ? A -2.419 -6.601 -12.512 1.000 1 A 98.100 1
+ATOM 413 C CB . THR 52 52 ? A -0.139 -8.663 -13.680 1.000 1 A 98.100 1
+ATOM 414 O OG1 . THR 52 52 ? A 0.105 -10.015 -14.089 1.000 1 A 98.100 1
+ATOM 415 C CG2 . THR 52 52 ? A 0.140 -8.537 -12.186 1.000 1 A 98.100 1
+ATOM 416 N N . GLU 53 53 ? A -1.482 -5.882 -14.390 1.000 1 A 98.100 1
+ATOM 417 C CA . GLU 53 53 ? A -1.734 -4.472 -14.108 1.000 1 A 98.100 1
+ATOM 418 C C . GLU 53 53 ? A -3.228 -4.197 -13.965 1.000 1 A 98.100 1
+ATOM 419 O O . GLU 53 53 ? A -3.648 -3.481 -13.053 1.000 1 A 98.100 1
+ATOM 420 C CB . GLU 53 53 ? A -1.139 -3.589 -15.207 1.000 1 A 98.100 1
+ATOM 421 C CG . GLU 53 53 ? A -1.161 -2.102 -14.881 1.000 1 A 98.100 1
+ATOM 422 C CD . GLU 53 53 ? A -0.435 -1.251 -15.910 1.000 1 A 98.100 1
+ATOM 423 O OE1 . GLU 53 53 ? A -0.399 -0.009 -15.754 1.000 1 A 98.100 1
+ATOM 424 O OE2 . GLU 53 53 ? A 0.101 -1.830 -16.881 1.000 1 A 98.100 1
+ATOM 425 N N . ASN 54 54 ? A -3.978 -4.769 -14.887 1.000 1 A 98.580 1
+ATOM 426 C CA . ASN 54 54 ? A -5.425 -4.595 -14.809 1.000 1 A 98.580 1
+ATOM 427 C C . ASN 54 54 ? A -6.000 -5.239 -13.551 1.000 1 A 98.580 1
+ATOM 428 O O . ASN 54 54 ? A -6.905 -4.686 -12.924 1.000 1 A 98.580 1
+ATOM 429 C CB . ASN 54 54 ? A -6.102 -5.168 -16.056 1.000 1 A 98.580 1
+ATOM 430 C CG . ASN 54 54 ? A -5.831 -4.344 -17.299 1.000 1 A 98.580 1
+ATOM 431 O OD1 . ASN 54 54 ? A -5.583 -3.138 -17.217 1.000 1 A 98.580 1
+ATOM 432 N ND2 . ASN 54 54 ? A -5.875 -4.988 -18.459 1.000 1 A 98.580 1
+ATOM 433 N N . CYS 55 55 ? A -5.508 -6.415 -13.256 1.000 1 A 98.830 1
+ATOM 434 C CA . CYS 55 55 ? A -5.935 -7.089 -12.035 1.000 1 A 98.830 1
+ATOM 435 C C . CYS 55 55 ? A -5.663 -6.223 -10.810 1.000 1 A 98.830 1
+ATOM 436 O O . CYS 55 55 ? A -6.533 -6.062 -9.953 1.000 1 A 98.830 1
+ATOM 437 C CB . CYS 55 55 ? A -5.224 -8.434 -11.887 1.000 1 A 98.830 1
+ATOM 438 S SG . CYS 55 55 ? A -5.645 -9.317 -10.369 1.000 1 A 98.830 1
+ATOM 439 N N . LEU 56 56 ? A -4.487 -5.615 -10.730 1.000 1 A 98.870 1
+ATOM 440 C CA . LEU 56 56 ? A -4.102 -4.772 -9.603 1.000 1 A 98.870 1
+ATOM 441 C C . LEU 56 56 ? A -5.022 -3.561 -9.490 1.000 1 A 98.870 1
+ATOM 442 O O . LEU 56 56 ? A -5.494 -3.234 -8.399 1.000 1 A 98.870 1
+ATOM 443 C CB . LEU 56 56 ? A -2.649 -4.312 -9.750 1.000 1 A 98.870 1
+ATOM 444 C CG . LEU 56 56 ? A -1.575 -5.379 -9.535 1.000 1 A 98.870 1
+ATOM 445 C CD1 . LEU 56 56 ? A -0.225 -4.882 -10.040 1.000 1 A 98.870 1
+ATOM 446 C CD2 . LEU 56 56 ? A -1.491 -5.765 -8.061 1.000 1 A 98.870 1
+ATOM 447 N N . SER 57 57 ? A -5.262 -2.912 -10.587 1.000 1 A 98.800 1
+ATOM 448 C CA . SER 57 57 ? A -6.150 -1.754 -10.587 1.000 1 A 98.800 1
+ATOM 449 C C . SER 57 57 ? A -7.558 -2.137 -10.145 1.000 1 A 98.800 1
+ATOM 450 O O . SER 57 57 ? A -8.165 -1.450 -9.321 1.000 1 A 98.800 1
+ATOM 451 C CB . SER 57 57 ? A -6.198 -1.116 -11.976 1.000 1 A 98.800 1
+ATOM 452 O OG . SER 57 57 ? A -4.920 -0.632 -12.352 1.000 1 A 98.800 1
+ATOM 453 N N . SER 58 58 ? A -8.039 -3.245 -10.689 1.000 1 A 98.840 1
+ATOM 454 C CA . SER 58 58 ? A -9.374 -3.707 -10.319 1.000 1 A 98.840 1
+ATOM 455 C C . SER 58 58 ? A -9.432 -4.110 -8.850 1.000 1 A 98.840 1
+ATOM 456 O O . SER 58 58 ? A -10.452 -3.912 -8.186 1.000 1 A 98.840 1
+ATOM 457 C CB . SER 58 58 ? A -9.796 -4.885 -11.197 1.000 1 A 98.840 1
+ATOM 458 O OG . SER 58 58 ? A -9.945 -4.480 -12.547 1.000 1 A 98.840 1
+ATOM 459 N N . CYS 59 59 ? A -8.406 -4.734 -8.381 1.000 1 A 98.870 1
+ATOM 460 C CA . CYS 59 59 ? A -8.315 -5.152 -6.987 1.000 1 A 98.870 1
+ATOM 461 C C . CYS 59 59 ? A -8.520 -3.969 -6.048 1.000 1 A 98.870 1
+ATOM 462 O O . CYS 59 59 ? A -9.296 -4.055 -5.095 1.000 1 A 98.870 1
+ATOM 463 C CB . CYS 59 59 ? A -6.961 -5.805 -6.710 1.000 1 A 98.870 1
+ATOM 464 S SG . CYS 59 59 ? A -6.753 -6.354 -5.002 1.000 1 A 98.870 1
+ATOM 465 N N . VAL 60 60 ? A -7.924 -2.864 -6.335 1.000 1 A 98.820 1
+ATOM 466 C CA . VAL 60 60 ? A -8.066 -1.659 -5.524 1.000 1 A 98.820 1
+ATOM 467 C C . VAL 60 60 ? A -9.525 -1.209 -5.518 1.000 1 A 98.820 1
+ATOM 468 O O . VAL 60 60 ? A -10.115 -1.008 -4.454 1.000 1 A 98.820 1
+ATOM 469 C CB . VAL 60 60 ? A -7.158 -0.519 -6.038 1.000 1 A 98.820 1
+ATOM 470 C CG1 . VAL 60 60 ? A -7.441 0.778 -5.283 1.000 1 A 98.820 1
+ATOM 471 C CG2 . VAL 60 60 ? A -5.687 -0.908 -5.906 1.000 1 A 98.820 1
+ATOM 472 N N . ASP 61 61 ? A -10.125 -1.124 -6.687 1.000 1 A 98.640 1
+ATOM 473 C CA . ASP 61 61 ? A -11.502 -0.658 -6.824 1.000 1 A 98.640 1
+ATOM 474 C C . ASP 61 61 ? A -12.467 -1.568 -6.067 1.000 1 A 98.640 1
+ATOM 475 O O . ASP 61 61 ? A -13.333 -1.089 -5.332 1.000 1 A 98.640 1
+ATOM 476 C CB . ASP 61 61 ? A -11.899 -0.582 -8.299 1.000 1 A 98.640 1
+ATOM 477 C CG . ASP 61 61 ? A -11.285 0.606 -9.018 1.000 1 A 98.640 1
+ATOM 478 O OD1 . ASP 61 61 ? A -11.027 1.644 -8.371 1.000 1 A 98.640 1
+ATOM 479 O OD2 . ASP 61 61 ? A -11.060 0.505 -10.244 1.000 1 A 98.640 1
+ATOM 480 N N . ARG 62 62 ? A -12.213 -2.790 -6.218 1.000 1 A 98.700 1
+ATOM 481 C CA . ARG 62 62 ? A -13.148 -3.739 -5.622 1.000 1 A 98.700 1
+ATOM 482 C C . ARG 62 62 ? A -13.010 -3.763 -4.104 1.000 1 A 98.700 1
+ATOM 483 O O . ARG 62 62 ? A -13.990 -3.986 -3.390 1.000 1 A 98.700 1
+ATOM 484 C CB . ARG 62 62 ? A -12.927 -5.142 -6.191 1.000 1 A 98.700 1
+ATOM 485 C CG . ARG 62 62 ? A -13.387 -5.302 -7.631 1.000 1 A 98.700 1
+ATOM 486 C CD . ARG 62 62 ? A -14.890 -5.104 -7.769 1.000 1 A 98.700 1
+ATOM 487 N NE . ARG 62 62 ? A -15.231 -3.701 -7.985 1.000 1 A 98.700 1
+ATOM 488 C CZ . ARG 62 62 ? A -15.603 -3.183 -9.153 1.000 1 A 98.700 1
+ATOM 489 N NH1 . ARG 62 62 ? A -15.690 -3.946 -10.236 1.000 1 A 98.700 1
+ATOM 490 N NH2 . ARG 62 62 ? A -15.892 -1.893 -9.237 1.000 1 A 98.700 1
+ATOM 491 N N . PHE 63 63 ? A -11.797 -3.535 -3.628 1.000 1 A 98.670 1
+ATOM 492 C CA . PHE 63 63 ? A -11.644 -3.458 -2.180 1.000 1 A 98.670 1
+ATOM 493 C C . PHE 63 63 ? A -12.423 -2.276 -1.615 1.000 1 A 98.670 1
+ATOM 494 O O . PHE 63 63 ? A -13.093 -2.401 -0.589 1.000 1 A 98.670 1
+ATOM 495 C CB . PHE 63 63 ? A -10.165 -3.342 -1.799 1.000 1 A 98.670 1
+ATOM 496 C CG . PHE 63 63 ? A -9.917 -3.361 -0.315 1.000 1 A 98.670 1
+ATOM 497 C CD1 . PHE 63 63 ? A -9.741 -2.176 0.389 1.000 1 A 98.670 1
+ATOM 498 C CD2 . PHE 63 63 ? A -9.859 -4.564 0.376 1.000 1 A 98.670 1
+ATOM 499 C CE1 . PHE 63 63 ? A -9.511 -2.189 1.763 1.000 1 A 98.670 1
+ATOM 500 C CE2 . PHE 63 63 ? A -9.629 -4.585 1.749 1.000 1 A 98.670 1
+ATOM 501 C CZ . PHE 63 63 ? A -9.455 -3.397 2.440 1.000 1 A 98.670 1
+ATOM 502 N N . ILE 64 64 ? A -12.306 -1.184 -2.256 1.000 1 A 98.170 1
+ATOM 503 C CA . ILE 64 64 ? A -13.021 0.002 -1.798 1.000 1 A 98.170 1
+ATOM 504 C C . ILE 64 64 ? A -14.527 -0.239 -1.880 1.000 1 A 98.170 1
+ATOM 505 O O . ILE 64 64 ? A -15.264 0.077 -0.943 1.000 1 A 98.170 1
+ATOM 506 C CB . ILE 64 64 ? A -12.633 1.250 -2.622 1.000 1 A 98.170 1
+ATOM 507 C CG1 . ILE 64 64 ? A -11.152 1.587 -2.414 1.000 1 A 98.170 1
+ATOM 508 C CG2 . ILE 64 64 ? A -13.523 2.440 -2.253 1.000 1 A 98.170 1
+ATOM 509 C CD1 . ILE 64 64 ? A -10.635 2.693 -3.324 1.000 1 A 98.170 1
+ATOM 510 N N . ASP 65 65 ? A -14.964 -0.866 -2.960 1.000 1 A 98.310 1
+ATOM 511 C CA . ASP 65 65 ? A -16.378 -1.203 -3.096 1.000 1 A 98.310 1
+ATOM 512 C C . ASP 65 65 ? A -16.835 -2.123 -1.967 1.000 1 A 98.310 1
+ATOM 513 O O . ASP 65 65 ? A -17.928 -1.951 -1.423 1.000 1 A 98.310 1
+ATOM 514 C CB . ASP 65 65 ? A -16.644 -1.861 -4.452 1.000 1 A 98.310 1
+ATOM 515 C CG . ASP 65 65 ? A -16.512 -0.895 -5.616 1.000 1 A 98.310 1
+ATOM 516 O OD1 . ASP 65 65 ? A -16.508 0.334 -5.392 1.000 1 A 98.310 1
+ATOM 517 O OD2 . ASP 65 65 ? A -16.414 -1.368 -6.769 1.000 1 A 98.310 1
+ATOM 518 N N . THR 66 66 ? A -16.035 -3.042 -1.716 1.000 1 A 98.600 1
+ATOM 519 C CA . THR 66 66 ? A -16.358 -3.994 -0.659 1.000 1 A 98.600 1
+ATOM 520 C C . THR 66 66 ? A -16.478 -3.288 0.688 1.000 1 A 98.600 1
+ATOM 521 O O . THR 66 66 ? A -17.425 -3.528 1.439 1.000 1 A 98.600 1
+ATOM 522 C CB . THR 66 66 ? A -15.298 -5.107 -0.566 1.000 1 A 98.600 1
+ATOM 523 O OG1 . THR 66 66 ? A -15.263 -5.830 -1.803 1.000 1 A 98.600 1
+ATOM 524 C CG2 . THR 66 66 ? A -15.616 -6.077 0.567 1.000 1 A 98.600 1
+ATOM 525 N N . THR 67 67 ? A -15.533 -2.373 0.983 1.000 1 A 97.830 1
+ATOM 526 C CA . THR 67 67 ? A -15.560 -1.625 2.234 1.000 1 A 97.830 1
+ATOM 527 C C . THR 67 67 ? A -16.838 -0.797 2.342 1.000 1 A 97.830 1
+ATOM 528 O O . THR 67 67 ? A -17.486 -0.779 3.390 1.000 1 A 97.830 1
+ATOM 529 C CB . THR 67 67 ? A -14.335 -0.701 2.360 1.000 1 A 97.830 1
+ATOM 530 O OG1 . THR 67 67 ? A -13.141 -1.494 2.339 1.000 1 A 97.830 1
+ATOM 531 C CG2 . THR 67 67 ? A -14.378 0.096 3.660 1.000 1 A 97.830 1
+ATOM 532 N N . LEU 68 68 ? A -17.265 -0.144 1.298 1.000 1 A 97.240 1
+ATOM 533 C CA . LEU 68 68 ? A -18.465 0.685 1.290 1.000 1 A 97.240 1
+ATOM 534 C C . LEU 68 68 ? A -19.717 -0.168 1.462 1.000 1 A 97.240 1
+ATOM 535 O O . LEU 68 68 ? A -20.644 0.219 2.178 1.000 1 A 97.240 1
+ATOM 536 C CB . LEU 68 68 ? A -18.554 1.487 -0.011 1.000 1 A 97.240 1
+ATOM 537 C CG . LEU 68 68 ? A -17.528 2.607 -0.189 1.000 1 A 97.240 1
+ATOM 538 C CD1 . LEU 68 68 ? A -17.655 3.226 -1.577 1.000 1 A 97.240 1
+ATOM 539 C CD2 . LEU 68 68 ? A -17.700 3.667 0.893 1.000 1 A 97.240 1
+ATOM 540 N N . ALA 69 69 ? A -19.696 -1.347 0.813 1.000 1 A 98.280 1
+ATOM 541 C CA . ALA 69 69 ? A -20.843 -2.244 0.924 1.000 1 A 98.280 1
+ATOM 542 C C . ALA 69 69 ? A -21.021 -2.733 2.358 1.000 1 A 98.280 1
+ATOM 543 O O . ALA 69 69 ? A -22.139 -2.759 2.878 1.000 1 A 98.280 1
+ATOM 544 C CB . ALA 69 69 ? A -20.684 -3.431 -0.024 1.000 1 A 98.280 1
+ATOM 545 N N . ILE 70 70 ? A -20.002 -3.063 2.967 1.000 1 A 98.290 1
+ATOM 546 C CA . ILE 70 70 ? A -20.047 -3.571 4.334 1.000 1 A 98.290 1
+ATOM 547 C C . ILE 70 70 ? A -20.454 -2.450 5.288 1.000 1 A 98.290 1
+ATOM 548 O O . ILE 70 70 ? A -21.285 -2.654 6.176 1.000 1 A 98.290 1
+ATOM 549 C CB . ILE 70 70 ? A -18.688 -4.170 4.759 1.000 1 A 98.290 1
+ATOM 550 C CG1 . ILE 70 70 ? A -18.424 -5.481 4.010 1.000 1 A 98.290 1
+ATOM 551 C CG2 . ILE 70 70 ? A -18.644 -4.387 6.275 1.000 1 A 98.290 1
+ATOM 552 C CD1 . ILE 70 70 ? A -17.040 -6.067 4.256 1.000 1 A 98.290 1
+ATOM 553 N N . THR 71 71 ? A -19.823 -1.302 5.111 1.000 1 A 97.330 1
+ATOM 554 C CA . THR 71 71 ? A -20.157 -0.162 5.957 1.000 1 A 97.330 1
+ATOM 555 C C . THR 71 71 ? A -21.638 0.184 5.838 1.000 1 A 97.330 1
+ATOM 556 O O . THR 71 71 ? A -22.301 0.450 6.843 1.000 1 A 97.330 1
+ATOM 557 C CB . THR 71 71 ? A -19.308 1.071 5.592 1.000 1 A 97.330 1
+ATOM 558 O OG1 . THR 71 71 ? A -17.921 0.756 5.763 1.000 1 A 97.330 1
+ATOM 559 C CG2 . THR 71 71 ? A -19.660 2.262 6.478 1.000 1 A 97.330 1
+ATOM 560 N N . SER 72 72 ? A -22.186 0.166 4.681 1.000 1 A 96.650 1
+ATOM 561 C CA . SER 72 72 ? A -23.599 0.447 4.448 1.000 1 A 96.650 1
+ATOM 562 C C . SER 72 72 ? A -24.488 -0.596 5.118 1.000 1 A 96.650 1
+ATOM 563 O O . SER 72 72 ? A -25.495 -0.254 5.741 1.000 1 A 96.650 1
+ATOM 564 C CB . SER 72 72 ? A -23.897 0.496 2.949 1.000 1 A 96.650 1
+ATOM 565 O OG . SER 72 72 ? A -25.280 0.704 2.717 1.000 1 A 96.650 1
+ATOM 566 N N . ARG 73 73 ? A -24.110 -1.788 4.967 1.000 1 A 97.250 1
+ATOM 567 C CA . ARG 73 73 ? A -24.883 -2.853 5.599 1.000 1 A 97.250 1
+ATOM 568 C C . ARG 73 73 ? A -24.854 -2.723 7.118 1.000 1 A 97.250 1
+ATOM 569 O O . ARG 73 73 ? A -25.879 -2.896 7.781 1.000 1 A 97.250 1
+ATOM 570 C CB . ARG 73 73 ? A -24.352 -4.225 5.180 1.000 1 A 97.250 1
+ATOM 571 C CG . ARG 73 73 ? A -25.140 -5.392 5.753 1.000 1 A 97.250 1
+ATOM 572 C CD . ARG 73 73 ? A -24.679 -6.723 5.174 1.000 1 A 97.250 1
+ATOM 573 N NE . ARG 73 73 ? A -25.490 -7.833 5.664 1.000 1 A 97.250 1
+ATOM 574 C CZ . ARG 73 73 ? A -25.152 -8.631 6.673 1.000 1 A 97.250 1
+ATOM 575 N NH1 . ARG 73 73 ? A -24.007 -8.455 7.322 1.000 1 A 97.250 1
+ATOM 576 N NH2 . ARG 73 73 ? A -25.965 -9.612 7.036 1.000 1 A 97.250 1
+ATOM 577 N N . PHE 74 74 ? A -23.709 -2.429 7.643 1.000 1 A 96.810 1
+ATOM 578 C CA . PHE 74 74 ? A -23.574 -2.245 9.083 1.000 1 A 96.810 1
+ATOM 579 C C . PHE 74 74 ? A -24.478 -1.121 9.572 1.000 1 A 96.810 1
+ATOM 580 O O . PHE 74 74 ? A -25.144 -1.256 10.601 1.000 1 A 96.810 1
+ATOM 581 C CB . PHE 74 74 ? A -22.117 -1.947 9.453 1.000 1 A 96.810 1
+ATOM 582 C CG . PHE 74 74 ? A -21.883 -1.811 10.933 1.000 1 A 96.810 1
+ATOM 583 C CD1 . PHE 74 74 ? A -21.668 -0.563 11.505 1.000 1 A 96.810 1
+ATOM 584 C CD2 . PHE 74 74 ? A -21.878 -2.932 11.753 1.000 1 A 96.810 1
+ATOM 585 C CE1 . PHE 74 74 ? A -21.451 -0.434 12.875 1.000 1 A 96.810 1
+ATOM 586 C CE2 . PHE 74 74 ? A -21.662 -2.811 13.123 1.000 1 A 96.810 1
+ATOM 587 C CZ . PHE 74 74 ? A -21.447 -1.562 13.682 1.000 1 A 96.810 1
+ATOM 588 N N . ALA 75 75 ? A -24.547 -0.072 8.877 1.000 1 A 96.090 1
+ATOM 589 C CA . ALA 75 75 ? A -25.405 1.055 9.231 1.000 1 A 96.090 1
+ATOM 590 C C . ALA 75 75 ? A -26.876 0.650 9.220 1.000 1 A 96.090 1
+ATOM 591 O O . ALA 75 75 ? A -27.652 1.084 10.074 1.000 1 A 96.090 1
+ATOM 592 C CB . ALA 75 75 ? A -25.170 2.223 8.276 1.000 1 A 96.090 1
+ATOM 593 N N . GLN 76 76 ? A -27.307 -0.209 8.311 1.000 1 A 95.320 1
+ATOM 594 C CA . GLN 76 76 ? A -28.683 -0.685 8.209 1.000 1 A 95.320 1
+ATOM 595 C C . GLN 76 76 ? A -29.056 -1.550 9.409 1.000 1 A 95.320 1
+ATOM 596 O O . GLN 76 76 ? A -30.159 -1.433 9.946 1.000 1 A 95.320 1
+ATOM 597 C CB . GLN 76 76 ? A -28.885 -1.469 6.912 1.000 1 A 95.320 1
+ATOM 598 C CG . GLN 76 76 ? A -28.868 -0.603 5.660 1.000 1 A 95.320 1
+ATOM 599 C CD . GLN 76 76 ? A -28.869 -1.419 4.381 1.000 1 A 95.320 1
+ATOM 600 O OE1 . GLN 76 76 ? A -28.933 -2.652 4.416 1.000 1 A 95.320 1
+ATOM 601 N NE2 . GLN 76 76 ? A -28.796 -0.738 3.243 1.000 1 A 95.320 1
+ATOM 602 N N . ILE 77 77 ? A -28.156 -2.286 9.863 1.000 1 A 95.480 1
+ATOM 603 C CA . ILE 77 77 ? A -28.395 -3.190 10.982 1.000 1 A 95.480 1
+ATOM 604 C C . ILE 77 77 ? A -28.522 -2.388 12.275 1.000 1 A 95.480 1
+ATOM 605 O O . ILE 77 77 ? A -29.372 -2.687 13.118 1.000 1 A 95.480 1
+ATOM 606 C CB . ILE 77 77 ? A -27.270 -4.241 11.112 1.000 1 A 95.480 1
+ATOM 607 C CG1 . ILE 77 77 ? A -27.339 -5.243 9.954 1.000 1 A 95.480 1
+ATOM 608 C CG2 . ILE 77 77 ? A -27.353 -4.957 12.463 1.000 1 A 95.480 1
+ATOM 609 C CD1 . ILE 77 77 ? A -26.137 -6.173 9.868 1.000 1 A 95.480 1
+ATOM 610 N N . VAL 78 78 ? A -27.743 -1.462 12.412 1.000 1 A 94.860 1
+ATOM 611 C CA . VAL 78 78 ? A -27.761 -0.642 13.619 1.000 1 A 94.860 1
+ATOM 612 C C . VAL 78 78 ? A -29.038 0.194 13.657 1.000 1 A 94.860 1
+ATOM 613 O O . VAL 78 78 ? A -29.632 0.384 14.721 1.000 1 A 94.860 1
+ATOM 614 C CB . VAL 78 78 ? A -26.521 0.276 13.699 1.000 1 A 94.860 1
+ATOM 615 C CG1 . VAL 78 78 ? A -26.690 1.316 14.805 1.000 1 A 94.860 1
+ATOM 616 C CG2 . VAL 78 78 ? A -25.259 -0.553 13.930 1.000 1 A 94.860 1
+ATOM 617 N N . GLN 79 79 ? A -29.521 0.579 12.549 1.000 1 A 92.950 1
+ATOM 618 C CA . GLN 79 79 ? A -30.739 1.377 12.460 1.000 1 A 92.950 1
+ATOM 619 C C . GLN 79 79 ? A -31.977 0.523 12.720 1.000 1 A 92.950 1
+ATOM 620 O O . GLN 79 79 ? A -32.928 0.978 13.359 1.000 1 A 92.950 1
+ATOM 621 C CB . GLN 79 79 ? A -30.843 2.047 11.089 1.000 1 A 92.950 1
+ATOM 622 C CG . GLN 79 79 ? A -29.879 3.210 10.898 1.000 1 A 92.950 1
+ATOM 623 C CD . GLN 79 79 ? A -29.997 3.852 9.529 1.000 1 A 92.950 1
+ATOM 624 O OE1 . GLN 79 79 ? A -30.704 3.347 8.651 1.000 1 A 92.950 1
+ATOM 625 N NE2 . GLN 79 79 ? A -29.304 4.970 9.336 1.000 1 A 92.950 1
+ATOM 626 N N . LYS 80 80 ? A -31.870 -0.718 12.295 1.000 1 A 92.430 1
+ATOM 627 C CA . LYS 80 80 ? A -32.994 -1.629 12.493 1.000 1 A 92.430 1
+ATOM 628 C C . LYS 80 80 ? A -33.032 -2.152 13.926 1.000 1 A 92.430 1
+ATOM 629 O O . LYS 80 80 ? A -34.105 -2.443 14.458 1.000 1 A 92.430 1
+ATOM 630 C CB . LYS 80 80 ? A -32.916 -2.799 11.511 1.000 1 A 92.430 1
+ATOM 631 C CG . LYS 80 80 ? A -33.272 -2.429 10.078 1.000 1 A 92.430 1
+ATOM 632 C CD . LYS 80 80 ? A -33.295 -3.655 9.174 1.000 1 A 92.430 1
+ATOM 633 C CE . LYS 80 80 ? A -33.684 -3.291 7.747 1.000 1 A 92.430 1
+ATOM 634 N NZ . LYS 80 80 ? A -33.672 -4.483 6.848 1.000 1 A 92.430 1
+ATOM 635 N N . GLY 81 81 ? A -31.917 -2.452 14.482 1.000 1 A 81.840 1
+ATOM 636 C CA . GLY 81 81 ? A -31.835 -2.932 15.852 1.000 1 A 81.840 1
+ATOM 637 C C . GLY 81 81 ? A -32.159 -1.864 16.880 1.000 1 A 81.840 1
+ATOM 638 O O . GLY 81 81 ? A -32.549 -2.176 18.006 1.000 1 A 81.840 1
+ATOM 639 N N . GLY 82 82 ? A -32.065 -0.672 16.674 1.000 1 A 76.220 1
+ATOM 640 C CA . GLY 82 82 ? A -32.418 0.444 17.536 1.000 1 A 76.220 1
+ATOM 641 C C . GLY 82 82 ? A -33.880 0.838 17.435 1.000 1 A 76.220 1
+ATOM 642 O O . GLY 82 82 ? A -34.371 1.633 18.238 1.000 1 A 76.220 1
+ATOM 643 N N . GLN 83 83 ? A -34.662 0.199 16.583 1.000 1 A 60.350 1
+ATOM 644 C CA . GLN 83 83 ? A -36.117 0.302 16.553 1.000 1 A 60.350 1
+ATOM 645 C C . GLN 83 83 ? A -36.769 -0.906 17.219 1.000 1 A 60.350 1
+ATOM 646 O O . GLN 83 83 ? A -37.805 -0.777 17.874 1.000 1 A 60.350 1
+ATOM 647 C CB . GLN 83 83 ? A -36.616 0.440 15.114 1.000 1 A 60.350 1
+ATOM 648 C CG . GLN 83 83 ? A -36.419 1.831 14.526 1.000 1 A 60.350 1
+ATOM 649 C CD . GLN 83 83 ? A -36.958 1.952 13.112 1.000 1 A 60.350 1
+ATOM 650 O OE1 . GLN 83 83 ? A -37.915 1.267 12.738 1.000 1 A 60.350 1
+ATOM 651 N NE2 . GLN 83 83 ? A -36.346 2.824 12.318 1.000 1 A 60.350 1
+ATOM 652 N N . MET 1 1 ? B 50.040 32.393 35.390 1.000 2 B 28.570 1
+ATOM 653 C CA . MET 1 1 ? B 49.521 31.790 36.614 1.000 2 B 28.570 1
+ATOM 654 C C . MET 1 1 ? B 48.376 32.619 37.186 1.000 2 B 28.570 1
+ATOM 655 O O . MET 1 1 ? B 47.433 32.071 37.759 1.000 2 B 28.570 1
+ATOM 656 C CB . MET 1 1 ? B 50.632 31.645 37.655 1.000 2 B 28.570 1
+ATOM 657 C CG . MET 1 1 ? B 50.733 30.251 38.253 1.000 2 B 28.570 1
+ATOM 658 S SD . MET 1 1 ? B 52.198 30.058 39.341 1.000 2 B 28.570 1
+ATOM 659 C CE . MET 1 1 ? B 51.684 28.617 40.317 1.000 2 B 28.570 1
+ATOM 660 N N . GLU 2 2 ? B 48.540 33.870 37.053 1.000 2 B 35.420 1
+ATOM 661 C CA . GLU 2 2 ? B 47.501 34.894 37.106 1.000 2 B 35.420 1
+ATOM 662 C C . GLU 2 2 ? B 46.554 34.783 35.915 1.000 2 B 35.420 1
+ATOM 663 O O . GLU 2 2 ? B 45.932 35.769 35.515 1.000 2 B 35.420 1
+ATOM 664 C CB . GLU 2 2 ? B 48.124 36.291 37.154 1.000 2 B 35.420 1
+ATOM 665 C CG . GLU 2 2 ? B 47.783 37.074 38.414 1.000 2 B 35.420 1
+ATOM 666 C CD . GLU 2 2 ? B 48.552 38.380 38.535 1.000 2 B 35.420 1
+ATOM 667 O OE1 . GLU 2 2 ? B 47.992 39.448 38.199 1.000 2 B 35.420 1
+ATOM 668 O OE2 . GLU 2 2 ? B 49.725 38.335 38.969 1.000 2 B 35.420 1
+ATOM 669 N N . GLY 3 3 ? B 46.387 33.521 35.322 1.000 2 B 37.540 1
+ATOM 670 C CA . GLY 3 3 ? B 45.732 33.310 34.041 1.000 2 B 37.540 1
+ATOM 671 C C . GLY 3 3 ? B 44.283 33.761 34.030 1.000 2 B 37.540 1
+ATOM 672 O O . GLY 3 3 ? B 43.519 33.433 34.939 1.000 2 B 37.540 1
+ATOM 673 N N . GLY 4 4 ? B 44.029 34.997 33.563 1.000 2 B 40.330 1
+ATOM 674 C CA . GLY 4 4 ? B 42.765 35.682 33.349 1.000 2 B 40.330 1
+ATOM 675 C C . GLY 4 4 ? B 41.770 34.863 32.548 1.000 2 B 40.330 1
+ATOM 676 O O . GLY 4 4 ? B 41.979 34.613 31.359 1.000 2 B 40.330 1
+ATOM 677 N N . PHE 5 5 ? B 41.158 33.722 33.132 1.000 2 B 44.330 1
+ATOM 678 C CA . PHE 5 5 ? B 40.188 32.898 32.420 1.000 2 B 44.330 1
+ATOM 679 C C . PHE 5 5 ? B 38.948 33.709 32.063 1.000 2 B 44.330 1
+ATOM 680 O O . PHE 5 5 ? B 38.163 34.073 32.941 1.000 2 B 44.330 1
+ATOM 681 C CB . PHE 5 5 ? B 39.794 31.681 33.262 1.000 2 B 44.330 1
+ATOM 682 C CG . PHE 5 5 ? B 40.771 30.539 33.173 1.000 2 B 44.330 1
+ATOM 683 C CD1 . PHE 5 5 ? B 40.695 29.622 32.132 1.000 2 B 44.330 1
+ATOM 684 C CD2 . PHE 5 5 ? B 41.764 30.384 34.130 1.000 2 B 44.330 1
+ATOM 685 C CE1 . PHE 5 5 ? B 41.598 28.564 32.047 1.000 2 B 44.330 1
+ATOM 686 C CE2 . PHE 5 5 ? B 42.670 29.329 34.052 1.000 2 B 44.330 1
+ATOM 687 C CZ . PHE 5 5 ? B 42.584 28.420 33.010 1.000 2 B 44.330 1
+ATOM 688 N N . GLY 6 6 ? B 39.115 34.885 31.302 1.000 2 B 39.780 1
+ATOM 689 C CA . GLY 6 6 ? B 37.972 35.638 30.811 1.000 2 B 39.780 1
+ATOM 690 C C . GLY 6 6 ? B 36.925 34.766 30.144 1.000 2 B 39.780 1
+ATOM 691 O O . GLY 6 6 ? B 37.233 34.022 29.210 1.000 2 B 39.780 1
+ATOM 692 N N . SER 7 7 ? B 36.008 34.157 30.944 1.000 2 B 40.860 1
+ATOM 693 C CA . SER 7 7 ? B 34.895 33.296 30.557 1.000 2 B 40.860 1
+ATOM 694 C C . SER 7 7 ? B 33.972 33.998 29.566 1.000 2 B 40.860 1
+ATOM 695 O O . SER 7 7 ? B 33.419 35.058 29.868 1.000 2 B 40.860 1
+ATOM 696 C CB . SER 7 7 ? B 34.099 32.863 31.788 1.000 2 B 40.860 1
+ATOM 697 O OG . SER 7 7 ? B 33.841 33.969 32.636 1.000 2 B 40.860 1
+ATOM 698 N N . ASP 8 8 ? B 34.459 34.293 28.316 1.000 2 B 41.260 1
+ATOM 699 C CA . ASP 8 8 ? B 33.621 34.839 27.254 1.000 2 B 41.260 1
+ATOM 700 C C . ASP 8 8 ? B 32.408 33.948 26.998 1.000 2 B 41.260 1
+ATOM 701 O O . ASP 8 8 ? B 32.456 33.053 26.151 1.000 2 B 41.260 1
+ATOM 702 C CB . ASP 8 8 ? B 34.429 35.010 25.966 1.000 2 B 41.260 1
+ATOM 703 C CG . ASP 8 8 ? B 34.901 36.437 25.746 1.000 2 B 41.260 1
+ATOM 704 O OD1 . ASP 8 8 ? B 34.121 37.382 25.995 1.000 2 B 41.260 1
+ATOM 705 O OD2 . ASP 8 8 ? B 36.062 36.618 25.319 1.000 2 B 41.260 1
+ATOM 706 N N . PHE 9 9 ? B 31.814 33.359 28.090 1.000 2 B 41.450 1
+ATOM 707 C CA . PHE 9 9 ? B 30.687 32.472 27.827 1.000 2 B 41.450 1
+ATOM 708 C C . PHE 9 9 ? B 29.551 33.228 27.147 1.000 2 B 41.450 1
+ATOM 709 O O . PHE 9 9 ? B 28.449 32.697 26.994 1.000 2 B 41.450 1
+ATOM 710 C CB . PHE 9 9 ? B 30.188 31.833 29.127 1.000 2 B 41.450 1
+ATOM 711 C CG . PHE 9 9 ? B 30.728 30.450 29.369 1.000 2 B 41.450 1
+ATOM 712 C CD1 . PHE 9 9 ? B 30.101 29.338 28.820 1.000 2 B 41.450 1
+ATOM 713 C CD2 . PHE 9 9 ? B 31.864 30.261 30.146 1.000 2 B 41.450 1
+ATOM 714 C CE1 . PHE 9 9 ? B 30.598 28.056 29.043 1.000 2 B 41.450 1
+ATOM 715 C CE2 . PHE 9 9 ? B 32.367 28.983 30.373 1.000 2 B 41.450 1
+ATOM 716 C CZ . PHE 9 9 ? B 31.732 27.882 29.821 1.000 2 B 41.450 1
+ATOM 717 N N . GLY 10 10 ? B 29.661 34.634 27.025 1.000 2 B 36.360 1
+ATOM 718 C CA . GLY 10 10 ? B 28.377 35.295 26.852 1.000 2 B 36.360 1
+ATOM 719 C C . GLY 10 10 ? B 27.659 34.880 25.582 1.000 2 B 36.360 1
+ATOM 720 O O . GLY 10 10 ? B 26.644 35.475 25.214 1.000 2 B 36.360 1
+ATOM 721 N N . GLY 11 11 ? B 28.351 34.408 24.528 1.000 2 B 39.730 1
+ATOM 722 C CA . GLY 11 11 ? B 27.545 34.249 23.328 1.000 2 B 39.730 1
+ATOM 723 C C . GLY 11 11 ? B 26.366 33.315 23.520 1.000 2 B 39.730 1
+ATOM 724 O O . GLY 11 11 ? B 26.546 32.129 23.806 1.000 2 B 39.730 1
+ATOM 725 N N . SER 12 12 ? B 25.401 33.576 24.408 1.000 2 B 40.230 1
+ATOM 726 C CA . SER 12 12 ? B 24.090 32.936 24.457 1.000 2 B 40.230 1
+ATOM 727 C C . SER 12 12 ? B 23.507 32.761 23.059 1.000 2 B 40.230 1
+ATOM 728 O O . SER 12 12 ? B 23.195 33.745 22.384 1.000 2 B 40.230 1
+ATOM 729 C CB . SER 12 12 ? B 23.128 33.750 25.323 1.000 2 B 40.230 1
+ATOM 730 O OG . SER 12 12 ? B 23.152 35.118 24.951 1.000 2 B 40.230 1
+ATOM 731 N N . GLY 13 13 ? B 24.093 32.117 22.122 1.000 2 B 39.140 1
+ATOM 732 C CA . GLY 13 13 ? B 23.386 31.671 20.933 1.000 2 B 39.140 1
+ATOM 733 C C . GLY 13 13 ? B 21.961 31.232 21.215 1.000 2 B 39.140 1
+ATOM 734 O O . GLY 13 13 ? B 21.714 30.481 22.161 1.000 2 B 39.140 1
+ATOM 735 N N . SER 14 14 ? B 20.927 32.074 21.222 1.000 2 B 42.150 1
+ATOM 736 C CA . SER 14 14 ? B 19.519 31.719 21.075 1.000 2 B 42.150 1
+ATOM 737 C C . SER 14 14 ? B 19.345 30.517 20.154 1.000 2 B 42.150 1
+ATOM 738 O O . SER 14 14 ? B 19.736 30.561 18.986 1.000 2 B 42.150 1
+ATOM 739 C CB . SER 14 14 ? B 18.720 32.906 20.534 1.000 2 B 42.150 1
+ATOM 740 O OG . SER 14 14 ? B 17.343 32.587 20.445 1.000 2 B 42.150 1
+ATOM 741 N N . GLY 15 15 ? B 19.570 29.442 20.510 1.000 2 B 44.560 1
+ATOM 742 C CA . GLY 15 15 ? B 19.140 28.238 19.818 1.000 2 B 44.560 1
+ATOM 743 C C . GLY 15 15 ? B 17.753 28.359 19.215 1.000 2 B 44.560 1
+ATOM 744 O O . GLY 15 15 ? B 16.752 28.153 19.903 1.000 2 B 44.560 1
+ATOM 745 N N . LYS 16 16 ? B 17.369 29.482 18.564 1.000 2 B 51.090 1
+ATOM 746 C CA . LYS 16 16 ? B 16.088 29.469 17.863 1.000 2 B 51.090 1
+ATOM 747 C C . LYS 16 16 ? B 15.926 28.196 17.038 1.000 2 B 51.090 1
+ATOM 748 O O . LYS 16 16 ? B 16.774 27.881 16.200 1.000 2 B 51.090 1
+ATOM 749 C CB . LYS 16 16 ? B 15.956 30.698 16.963 1.000 2 B 51.090 1
+ATOM 750 C CG . LYS 16 16 ? B 15.163 31.838 17.584 1.000 2 B 51.090 1
+ATOM 751 C CD . LYS 16 16 ? B 15.033 33.016 16.626 1.000 2 B 51.090 1
+ATOM 752 C CE . LYS 16 16 ? B 13.606 33.544 16.578 1.000 2 B 51.090 1
+ATOM 753 N NZ . LYS 16 16 ? B 13.543 35.000 16.904 1.000 2 B 51.090 1
+ATOM 754 N N . LEU 17 17 ? B 15.546 27.116 17.604 1.000 2 B 57.770 1
+ATOM 755 C CA . LEU 17 17 ? B 15.103 25.987 16.792 1.000 2 B 57.770 1
+ATOM 756 C C . LEU 17 17 ? B 14.422 26.470 15.516 1.000 2 B 57.770 1
+ATOM 757 O O . LEU 17 17 ? B 13.444 27.219 15.574 1.000 2 B 57.770 1
+ATOM 758 C CB . LEU 17 17 ? B 14.147 25.096 17.589 1.000 2 B 57.770 1
+ATOM 759 C CG . LEU 17 17 ? B 14.750 24.351 18.781 1.000 2 B 57.770 1
+ATOM 760 C CD1 . LEU 17 17 ? B 13.652 23.667 19.589 1.000 2 B 57.770 1
+ATOM 761 C CD2 . LEU 17 17 ? B 15.786 23.336 18.311 1.000 2 B 57.770 1
+ATOM 762 N N . ASP 18 18 ? B 15.245 26.734 14.491 1.000 2 B 71.200 1
+ATOM 763 C CA . ASP 18 18 ? B 14.716 27.078 13.175 1.000 2 B 71.200 1
+ATOM 764 C C . ASP 18 18 ? B 13.625 26.098 12.749 1.000 2 B 71.200 1
+ATOM 765 O O . ASP 18 18 ? B 13.903 24.925 12.492 1.000 2 B 71.200 1
+ATOM 766 C CB . ASP 18 18 ? B 15.837 27.102 12.135 1.000 2 B 71.200 1
+ATOM 767 C CG . ASP 18 18 ? B 15.461 27.860 10.874 1.000 2 B 71.200 1
+ATOM 768 O OD1 . ASP 18 18 ? B 14.253 28.028 10.601 1.000 2 B 71.200 1
+ATOM 769 O OD2 . ASP 18 18 ? B 16.381 28.291 10.146 1.000 2 B 71.200 1
+ATOM 770 N N . PRO 19 19 ? B 12.374 26.513 12.971 1.000 2 B 72.530 1
+ATOM 771 C CA . PRO 19 19 ? B 11.250 25.667 12.562 1.000 2 B 72.530 1
+ATOM 772 C C . PRO 19 19 ? B 11.486 24.982 11.217 1.000 2 B 72.530 1
+ATOM 773 O O . PRO 19 19 ? B 11.061 23.842 11.018 1.000 2 B 72.530 1
+ATOM 774 C CB . PRO 19 19 ? B 10.081 26.651 12.476 1.000 2 B 72.530 1
+ATOM 775 C CG . PRO 19 19 ? B 10.504 27.821 13.305 1.000 2 B 72.530 1
+ATOM 776 C CD . PRO 19 19 ? B 12.005 27.856 13.349 1.000 2 B 72.530 1
+ATOM 777 N N . GLY 20 20 ? B 12.177 25.666 10.327 1.000 2 B 73.420 1
+ATOM 778 C CA . GLY 20 20 ? B 12.487 25.091 9.028 1.000 2 B 73.420 1
+ATOM 779 C C . GLY 20 20 ? B 13.450 23.922 9.107 1.000 2 B 73.420 1
+ATOM 780 O O . GLY 20 20 ? B 13.263 22.910 8.428 1.000 2 B 73.420 1
+ATOM 781 N N . LEU 21 21 ? B 14.481 24.103 9.955 1.000 2 B 80.450 1
+ATOM 782 C CA . LEU 21 21 ? B 15.462 23.039 10.134 1.000 2 B 80.450 1
+ATOM 783 C C . LEU 21 21 ? B 14.846 21.847 10.859 1.000 2 B 80.450 1
+ATOM 784 O O . LEU 21 21 ? B 15.123 20.696 10.517 1.000 2 B 80.450 1
+ATOM 785 C CB . LEU 21 21 ? B 16.675 23.554 10.914 1.000 2 B 80.450 1
+ATOM 786 C CG . LEU 21 21 ? B 18.017 22.893 10.594 1.000 2 B 80.450 1
+ATOM 787 C CD1 . LEU 21 21 ? B 18.915 23.859 9.829 1.000 2 B 80.450 1
+ATOM 788 C CD2 . LEU 21 21 ? B 18.699 22.421 11.874 1.000 2 B 80.450 1
+ATOM 789 N N . ILE 22 22 ? B 14.085 22.148 11.819 1.000 2 B 78.020 1
+ATOM 790 C CA . ILE 22 22 ? B 13.408 21.096 12.570 1.000 2 B 78.020 1
+ATOM 791 C C . ILE 22 22 ? B 12.483 20.312 11.643 1.000 2 B 78.020 1
+ATOM 792 O O . ILE 22 22 ? B 12.476 19.079 11.661 1.000 2 B 78.020 1
+ATOM 793 C CB . ILE 22 22 ? B 12.609 21.676 13.759 1.000 2 B 78.020 1
+ATOM 794 C CG1 . ILE 22 22 ? B 13.560 22.295 14.791 1.000 2 B 78.020 1
+ATOM 795 C CG2 . ILE 22 22 ? B 11.734 20.595 14.400 1.000 2 B 78.020 1
+ATOM 796 C CD1 . ILE 22 22 ? B 12.854 23.047 15.910 1.000 2 B 78.020 1
+ATOM 797 N N . MET 23 23 ? B 11.716 21.023 10.846 1.000 2 B 80.760 1
+ATOM 798 C CA . MET 23 23 ? B 10.804 20.378 9.906 1.000 2 B 80.760 1
+ATOM 799 C C . MET 23 23 ? B 11.570 19.511 8.912 1.000 2 B 80.760 1
+ATOM 800 O O . MET 23 23 ? B 11.136 18.407 8.581 1.000 2 B 80.760 1
+ATOM 801 C CB . MET 23 23 ? B 9.975 21.423 9.157 1.000 2 B 80.760 1
+ATOM 802 C CG . MET 23 23 ? B 8.929 20.827 8.229 1.000 2 B 80.760 1
+ATOM 803 S SD . MET 23 23 ? B 7.712 19.782 9.121 1.000 2 B 80.760 1
+ATOM 804 C CE . MET 23 23 ? B 6.634 21.068 9.813 1.000 2 B 80.760 1
+ATOM 805 N N . GLU 24 24 ? B 12.674 20.009 8.463 1.000 2 B 84.620 1
+ATOM 806 C CA . GLU 24 24 ? B 13.499 19.243 7.534 1.000 2 B 84.620 1
+ATOM 807 C C . GLU 24 24 ? B 13.990 17.947 8.172 1.000 2 B 84.620 1
+ATOM 808 O O . GLU 24 24 ? B 13.995 16.895 7.529 1.000 2 B 84.620 1
+ATOM 809 C CB . GLU 24 24 ? B 14.690 20.079 7.057 1.000 2 B 84.620 1
+ATOM 810 C CG . GLU 24 24 ? B 15.523 19.403 5.978 1.000 2 B 84.620 1
+ATOM 811 C CD . GLU 24 24 ? B 14.770 19.212 4.671 1.000 2 B 84.620 1
+ATOM 812 O OE1 . GLU 24 24 ? B 15.301 18.539 3.758 1.000 2 B 84.620 1
+ATOM 813 O OE2 . GLU 24 24 ? B 13.641 19.740 4.559 1.000 2 B 84.620 1
+ATOM 814 N N . GLN 25 25 ? B 14.369 18.024 9.378 1.000 2 B 86.920 1
+ATOM 815 C CA . GLN 25 25 ? B 14.822 16.840 10.099 1.000 2 B 86.920 1
+ATOM 816 C C . GLN 25 25 ? B 13.684 15.839 10.282 1.000 2 B 86.920 1
+ATOM 817 O O . GLN 25 25 ? B 13.888 14.630 10.151 1.000 2 B 86.920 1
+ATOM 818 C CB . GLN 25 25 ? B 15.402 17.228 11.460 1.000 2 B 86.920 1
+ATOM 819 C CG . GLN 25 25 ? B 16.781 17.871 11.380 1.000 2 B 86.920 1
+ATOM 820 C CD . GLN 25 25 ? B 17.325 18.264 12.740 1.000 2 B 86.920 1
+ATOM 821 O OE1 . GLN 25 25 ? B 16.586 18.750 13.602 1.000 2 B 86.920 1
+ATOM 822 N NE2 . GLN 25 25 ? B 18.622 18.059 12.942 1.000 2 B 86.920 1
+ATOM 823 N N . VAL 26 26 ? B 12.559 16.349 10.532 1.000 2 B 84.860 1
+ATOM 824 C CA . VAL 26 26 ? B 11.388 15.497 10.706 1.000 2 B 84.860 1
+ATOM 825 C C . VAL 26 26 ? B 11.049 14.806 9.387 1.000 2 B 84.860 1
+ATOM 826 O O . VAL 26 26 ? B 10.766 13.606 9.362 1.000 2 B 84.860 1
+ATOM 827 C CB . VAL 26 26 ? B 10.170 16.302 11.214 1.000 2 B 84.860 1
+ATOM 828 C CG1 . VAL 26 26 ? B 8.905 15.446 11.182 1.000 2 B 84.860 1
+ATOM 829 C CG2 . VAL 26 26 ? B 10.429 16.826 12.626 1.000 2 B 84.860 1
+ATOM 830 N N . LYS 27 27 ? B 11.145 15.529 8.316 1.000 2 B 85.840 1
+ATOM 831 C CA . LYS 27 27 ? B 10.865 14.977 6.994 1.000 2 B 85.840 1
+ATOM 832 C C . LYS 27 27 ? B 11.833 13.848 6.653 1.000 2 B 85.840 1
+ATOM 833 O O . LYS 27 27 ? B 11.427 12.818 6.110 1.000 2 B 85.840 1
+ATOM 834 C CB . LYS 27 27 ? B 10.940 16.072 5.928 1.000 2 B 85.840 1
+ATOM 835 C CG . LYS 27 27 ? B 9.737 17.002 5.910 1.000 2 B 85.840 1
+ATOM 836 C CD . LYS 27 27 ? B 9.827 18.011 4.773 1.000 2 B 85.840 1
+ATOM 837 C CE . LYS 27 27 ? B 8.589 18.896 4.709 1.000 2 B 85.840 1
+ATOM 838 N NZ . LYS 27 27 ? B 8.693 19.916 3.623 1.000 2 B 85.840 1
+ATOM 839 N N . VAL 28 28 ? B 13.111 14.078 6.993 1.000 2 B 90.490 1
+ATOM 840 C CA . VAL 28 28 ? B 14.119 13.063 6.706 1.000 2 B 90.490 1
+ATOM 841 C C . VAL 28 28 ? B 13.843 11.811 7.536 1.000 2 B 90.490 1
+ATOM 842 O O . VAL 28 28 ? B 13.925 10.691 7.026 1.000 2 B 90.490 1
+ATOM 843 C CB . VAL 28 28 ? B 15.546 13.585 6.988 1.000 2 B 90.490 1
+ATOM 844 C CG1 . VAL 28 28 ? B 16.560 12.444 6.928 1.000 2 B 90.490 1
+ATOM 845 C CG2 . VAL 28 28 ? B 15.917 14.686 5.996 1.000 2 B 90.490 1
+ATOM 846 N N . GLN 29 29 ? B 13.485 12.012 8.747 1.000 2 B 91.260 1
+ATOM 847 C CA . GLN 29 29 ? B 13.200 10.876 9.618 1.000 2 B 91.260 1
+ATOM 848 C C . GLN 29 29 ? B 11.970 10.110 9.137 1.000 2 B 91.260 1
+ATOM 849 O O . GLN 29 29 ? B 11.929 8.880 9.215 1.000 2 B 91.260 1
+ATOM 850 C CB . GLN 29 29 ? B 12.998 11.342 11.060 1.000 2 B 91.260 1
+ATOM 851 C CG . GLN 29 29 ? B 14.281 11.787 11.748 1.000 2 B 91.260 1
+ATOM 852 C CD . GLN 29 29 ? B 15.276 10.655 11.925 1.000 2 B 91.260 1
+ATOM 853 O OE1 . GLN 29 29 ? B 14.891 9.492 12.086 1.000 2 B 91.260 1
+ATOM 854 N NE2 . GLN 29 29 ? B 16.562 10.986 11.898 1.000 2 B 91.260 1
+ATOM 855 N N . ILE 30 30 ? B 11.000 10.830 8.612 1.000 2 B 89.280 1
+ATOM 856 C CA . ILE 30 30 ? B 9.798 10.201 8.074 1.000 2 B 89.280 1
+ATOM 857 C C . ILE 30 30 ? B 10.149 9.403 6.821 1.000 2 B 89.280 1
+ATOM 858 O O . ILE 30 30 ? B 9.700 8.266 6.655 1.000 2 B 89.280 1
+ATOM 859 C CB . ILE 30 30 ? B 8.707 11.248 7.755 1.000 2 B 89.280 1
+ATOM 860 C CG1 . ILE 30 30 ? B 8.156 11.857 9.049 1.000 2 B 89.280 1
+ATOM 861 C CG2 . ILE 30 30 ? B 7.584 10.621 6.923 1.000 2 B 89.280 1
+ATOM 862 C CD1 . ILE 30 30 ? B 7.212 13.031 8.828 1.000 2 B 89.280 1
+ATOM 863 N N . ALA 31 31 ? B 10.996 9.974 6.005 1.000 2 B 90.490 1
+ATOM 864 C CA . ALA 31 31 ? B 11.416 9.303 4.778 1.000 2 B 90.490 1
+ATOM 865 C C . ALA 31 31 ? B 12.174 8.015 5.089 1.000 2 B 90.490 1
+ATOM 866 O O . ALA 31 31 ? B 11.965 6.991 4.435 1.000 2 B 90.490 1
+ATOM 867 C CB . ALA 31 31 ? B 12.281 10.233 3.931 1.000 2 B 90.490 1
+ATOM 868 N N . VAL 32 32 ? B 13.053 8.132 6.067 1.000 2 B 93.810 1
+ATOM 869 C CA . VAL 32 32 ? B 13.836 6.956 6.431 1.000 2 B 93.810 1
+ATOM 870 C C . VAL 32 32 ? B 12.913 5.870 6.979 1.000 2 B 93.810 1
+ATOM 871 O O . VAL 32 32 ? B 13.040 4.698 6.617 1.000 2 B 93.810 1
+ATOM 872 C CB . VAL 32 32 ? B 14.929 7.300 7.468 1.000 2 B 93.810 1
+ATOM 873 C CG1 . VAL 32 32 ? B 15.546 6.027 8.045 1.000 2 B 93.810 1
+ATOM 874 C CG2 . VAL 32 32 ? B 16.005 8.181 6.836 1.000 2 B 93.810 1
+ATOM 875 N N . ALA 33 33 ? B 12.033 6.178 7.799 1.000 2 B 92.720 1
+ATOM 876 C CA . ALA 33 33 ? B 11.080 5.224 8.361 1.000 2 B 92.720 1
+ATOM 877 C C . ALA 33 33 ? B 10.213 4.607 7.267 1.000 2 B 92.720 1
+ATOM 878 O O . ALA 33 33 ? B 9.937 3.405 7.289 1.000 2 B 92.720 1
+ATOM 879 C CB . ALA 33 33 ? B 10.204 5.903 9.411 1.000 2 B 92.720 1
+ATOM 880 N N . ASN 34 34 ? B 9.758 5.404 6.350 1.000 2 B 91.960 1
+ATOM 881 C CA . ASN 34 34 ? B 8.950 4.920 5.236 1.000 2 B 91.960 1
+ATOM 882 C C . ASN 34 34 ? B 9.726 3.935 4.367 1.000 2 B 91.960 1
+ATOM 883 O O . ASN 34 34 ? B 9.186 2.907 3.954 1.000 2 B 91.960 1
+ATOM 884 C CB . ASN 34 34 ? B 8.445 6.091 4.391 1.000 2 B 91.960 1
+ATOM 885 C CG . ASN 34 34 ? B 7.293 6.829 5.043 1.000 2 B 91.960 1
+ATOM 886 O OD1 . ASN 34 34 ? B 6.617 6.294 5.926 1.000 2 B 91.960 1
+ATOM 887 N ND2 . ASN 34 34 ? B 7.060 8.064 4.614 1.000 2 B 91.960 1
+ATOM 888 N N . ALA 35 35 ? B 10.989 4.299 4.154 1.000 2 B 93.580 1
+ATOM 889 C CA . ALA 35 35 ? B 11.838 3.418 3.355 1.000 2 B 93.580 1
+ATOM 890 C C . ALA 35 35 ? B 12.041 2.075 4.050 1.000 2 B 93.580 1
+ATOM 891 O O . ALA 35 35 ? B 12.026 1.025 3.402 1.000 2 B 93.580 1
+ATOM 892 C CB . ALA 35 35 ? B 13.185 4.082 3.083 1.000 2 B 93.580 1
+ATOM 893 N N . GLN 36 36 ? B 12.274 2.113 5.321 1.000 2 B 96.350 1
+ATOM 894 C CA . GLN 36 36 ? B 12.469 0.885 6.083 1.000 2 B 96.350 1
+ATOM 895 C C . GLN 36 36 ? B 11.237 -0.012 6.007 1.000 2 B 96.350 1
+ATOM 896 O O . GLN 36 36 ? B 11.356 -1.227 5.831 1.000 2 B 96.350 1
+ATOM 897 C CB . GLN 36 36 ? B 12.796 1.205 7.543 1.000 2 B 96.350 1
+ATOM 898 C CG . GLN 36 36 ? B 14.197 1.763 7.751 1.000 2 B 96.350 1
+ATOM 899 C CD . GLN 36 36 ? B 14.464 2.157 9.191 1.000 2 B 96.350 1
+ATOM 900 O OE1 . GLN 36 36 ? B 13.533 2.326 9.985 1.000 2 B 96.350 1
+ATOM 901 N NE2 . GLN 36 36 ? B 15.738 2.307 9.539 1.000 2 B 96.350 1
+ATOM 902 N N . GLU 37 37 ? B 10.096 0.611 6.123 1.000 2 B 95.410 1
+ATOM 903 C CA . GLU 37 37 ? B 8.849 -0.142 6.038 1.000 2 B 95.410 1
+ATOM 904 C C . GLU 37 37 ? B 8.665 -0.749 4.650 1.000 2 B 95.410 1
+ATOM 905 O O . GLU 37 37 ? B 8.286 -1.915 4.522 1.000 2 B 95.410 1
+ATOM 906 C CB . GLU 37 37 ? B 7.656 0.753 6.382 1.000 2 B 95.410 1
+ATOM 907 C CG . GLU 37 37 ? B 6.319 0.026 6.377 1.000 2 B 95.410 1
+ATOM 908 C CD . GLU 37 37 ? B 5.165 0.886 6.865 1.000 2 B 95.410 1
+ATOM 909 O OE1 . GLU 37 37 ? B 4.036 0.365 7.005 1.000 2 B 95.410 1
+ATOM 910 O OE2 . GLU 37 37 ? B 5.392 2.093 7.109 1.000 2 B 95.410 1
+ATOM 911 N N . LEU 38 38 ? B 8.955 -0.006 3.696 1.000 2 B 95.780 1
+ATOM 912 C CA . LEU 38 38 ? B 8.850 -0.488 2.323 1.000 2 B 95.780 1
+ATOM 913 C C . LEU 38 38 ? B 9.783 -1.672 2.089 1.000 2 B 95.780 1
+ATOM 914 O O . LEU 38 38 ? B 9.371 -2.692 1.534 1.000 2 B 95.780 1
+ATOM 915 C CB . LEU 38 38 ? B 9.173 0.635 1.334 1.000 2 B 95.780 1
+ATOM 916 C CG . LEU 38 38 ? B 9.132 0.265 -0.149 1.000 2 B 95.780 1
+ATOM 917 C CD1 . LEU 38 38 ? B 7.721 -0.150 -0.553 1.000 2 B 95.780 1
+ATOM 918 C CD2 . LEU 38 38 ? B 9.617 1.430 -1.005 1.000 2 B 95.780 1
+ATOM 919 N N . LEU 39 39 ? B 10.981 -1.530 2.562 1.000 2 B 97.330 1
+ATOM 920 C CA . LEU 39 39 ? B 11.963 -2.594 2.387 1.000 2 B 97.330 1
+ATOM 921 C C . LEU 39 39 ? B 11.521 -3.866 3.103 1.000 2 B 97.330 1
+ATOM 922 O O . LEU 39 39 ? B 11.681 -4.969 2.575 1.000 2 B 97.330 1
+ATOM 923 C CB . LEU 39 39 ? B 13.333 -2.151 2.907 1.000 2 B 97.330 1
+ATOM 924 C CG . LEU 39 39 ? B 14.116 -1.184 2.018 1.000 2 B 97.330 1
+ATOM 925 C CD1 . LEU 39 39 ? B 15.373 -0.704 2.735 1.000 2 B 97.330 1
+ATOM 926 C CD2 . LEU 39 39 ? B 14.471 -1.846 0.691 1.000 2 B 97.330 1
+ATOM 927 N N . GLN 40 40 ? B 11.038 -3.734 4.226 1.000 2 B 97.680 1
+ATOM 928 C CA . GLN 40 40 ? B 10.576 -4.882 4.999 1.000 2 B 97.680 1
+ATOM 929 C C . GLN 40 40 ? B 9.427 -5.595 4.291 1.000 2 B 97.680 1
+ATOM 930 O O . GLN 40 40 ? B 9.422 -6.824 4.187 1.000 2 B 97.680 1
+ATOM 931 C CB . GLN 40 40 ? B 10.141 -4.448 6.399 1.000 2 B 97.680 1
+ATOM 932 C CG . GLN 40 40 ? B 9.780 -5.608 7.318 1.000 2 B 97.680 1
+ATOM 933 C CD . GLN 40 40 ? B 9.503 -5.164 8.742 1.000 2 B 97.680 1
+ATOM 934 O OE1 . GLN 40 40 ? B 9.761 -4.013 9.109 1.000 2 B 97.680 1
+ATOM 935 N NE2 . GLN 40 40 ? B 8.975 -6.073 9.555 1.000 2 B 97.680 1
+ATOM 936 N N . ARG 41 41 ? B 8.515 -4.831 3.805 1.000 2 B 97.380 1
+ATOM 937 C CA . ARG 41 41 ? B 7.371 -5.412 3.110 1.000 2 B 97.380 1
+ATOM 938 C C . ARG 41 41 ? B 7.804 -6.091 1.815 1.000 2 B 97.380 1
+ATOM 939 O O . ARG 41 41 ? B 7.356 -7.198 1.508 1.000 2 B 97.380 1
+ATOM 940 C CB . ARG 41 41 ? B 6.320 -4.340 2.814 1.000 2 B 97.380 1
+ATOM 941 C CG . ARG 41 41 ? B 5.643 -3.781 4.055 1.000 2 B 97.380 1
+ATOM 942 C CD . ARG 41 41 ? B 4.383 -3.001 3.708 1.000 2 B 97.380 1
+ATOM 943 N NE . ARG 41 41 ? B 3.671 -2.565 4.906 1.000 2 B 97.380 1
+ATOM 944 C CZ . ARG 41 41 ? B 2.411 -2.879 5.195 1.000 2 B 97.380 1
+ATOM 945 N NH1 . ARG 41 41 ? B 1.697 -3.641 4.375 1.000 2 B 97.380 1
+ATOM 946 N NH2 . ARG 41 41 ? B 1.861 -2.429 6.313 1.000 2 B 97.380 1
+ATOM 947 N N . MET 42 42 ? B 8.662 -5.454 1.114 1.000 2 B 97.420 1
+ATOM 948 C CA . MET 42 42 ? B 9.176 -6.029 -0.125 1.000 2 B 97.420 1
+ATOM 949 C C . MET 42 42 ? B 9.938 -7.321 0.149 1.000 2 B 97.420 1
+ATOM 950 O O . MET 42 42 ? B 9.798 -8.299 -0.588 1.000 2 B 97.420 1
+ATOM 951 C CB . MET 42 42 ? B 10.082 -5.031 -0.847 1.000 2 B 97.420 1
+ATOM 952 C CG . MET 42 42 ? B 10.498 -5.476 -2.240 1.000 2 B 97.420 1
+ATOM 953 S SD . MET 42 42 ? B 11.343 -4.146 -3.180 1.000 2 B 97.420 1
+ATOM 954 C CE . MET 42 42 ? B 12.698 -3.758 -2.038 1.000 2 B 97.420 1
+ATOM 955 N N . THR 43 43 ? B 10.667 -7.258 1.216 1.000 2 B 97.960 1
+ATOM 956 C CA . THR 43 43 ? B 11.435 -8.437 1.600 1.000 2 B 97.960 1
+ATOM 957 C C . THR 43 43 ? B 10.509 -9.616 1.886 1.000 2 B 97.960 1
+ATOM 958 O O . THR 43 43 ? B 10.755 -10.731 1.422 1.000 2 B 97.960 1
+ATOM 959 C CB . THR 43 43 ? B 12.308 -8.156 2.837 1.000 2 B 97.960 1
+ATOM 960 O OG1 . THR 43 43 ? B 13.276 -7.150 2.512 1.000 2 B 97.960 1
+ATOM 961 C CG2 . THR 43 43 ? B 13.036 -9.416 3.294 1.000 2 B 97.960 1
+ATOM 962 N N . ASP 44 44 ? B 9.465 -9.382 2.615 1.000 2 B 97.570 1
+ATOM 963 C CA . ASP 44 44 ? B 8.508 -10.430 2.956 1.000 2 B 97.570 1
+ATOM 964 C C . ASP 44 44 ? B 7.891 -11.042 1.701 1.000 2 B 97.570 1
+ATOM 965 O O . ASP 44 44 ? B 7.831 -12.266 1.565 1.000 2 B 97.570 1
+ATOM 966 C CB . ASP 44 44 ? B 7.409 -9.878 3.867 1.000 2 B 97.570 1
+ATOM 967 C CG . ASP 44 44 ? B 7.873 -9.671 5.298 1.000 2 B 97.570 1
+ATOM 968 O OD1 . ASP 44 44 ? B 8.916 -10.238 5.689 1.000 2 B 97.570 1
+ATOM 969 O OD2 . ASP 44 44 ? B 7.187 -8.938 6.042 1.000 2 B 97.570 1
+ATOM 970 N N . LYS 45 45 ? B 7.581 -10.262 0.801 1.000 2 B 97.670 1
+ATOM 971 C CA . LYS 45 45 ? B 6.913 -10.720 -0.414 1.000 2 B 97.670 1
+ATOM 972 C C . LYS 45 45 ? B 7.882 -11.468 -1.325 1.000 2 B 97.670 1
+ATOM 973 O O . LYS 45 45 ? B 7.555 -12.538 -1.843 1.000 2 B 97.670 1
+ATOM 974 C CB . LYS 45 45 ? B 6.295 -9.539 -1.164 1.000 2 B 97.670 1
+ATOM 975 C CG . LYS 45 45 ? B 5.219 -8.802 -0.380 1.000 2 B 97.670 1
+ATOM 976 C CD . LYS 45 45 ? B 4.017 -9.696 -0.104 1.000 2 B 97.670 1
+ATOM 977 C CE . LYS 45 45 ? B 2.939 -8.958 0.678 1.000 2 B 97.670 1
+ATOM 978 N NZ . LYS 45 45 ? B 1.870 -9.885 1.156 1.000 2 B 97.670 1
+ATOM 979 N N . CYS 46 46 ? B 9.013 -10.918 -1.420 1.000 2 B 98.150 1
+ATOM 980 C CA . CYS 46 46 ? B 9.990 -11.544 -2.304 1.000 2 B 98.150 1
+ATOM 981 C C . CYS 46 46 ? B 10.506 -12.849 -1.711 1.000 2 B 98.150 1
+ATOM 982 O O . CYS 46 46 ? B 10.783 -13.802 -2.441 1.000 2 B 98.150 1
+ATOM 983 C CB . CYS 46 46 ? B 11.159 -10.596 -2.569 1.000 2 B 98.150 1
+ATOM 984 S SG . CYS 46 46 ? B 10.721 -9.166 -3.582 1.000 2 B 98.150 1
+ATOM 985 N N . PHE 47 47 ? B 10.587 -12.866 -0.413 1.000 2 B 97.410 1
+ATOM 986 C CA . PHE 47 47 ? B 11.002 -14.099 0.246 1.000 2 B 97.410 1
+ATOM 987 C C . PHE 47 47 ? B 10.020 -15.227 -0.047 1.000 2 B 97.410 1
+ATOM 988 O O . PHE 47 47 ? B 10.428 -16.345 -0.369 1.000 2 B 97.410 1
+ATOM 989 C CB . PHE 47 47 ? B 11.124 -13.888 1.758 1.000 2 B 97.410 1
+ATOM 990 C CG . PHE 47 47 ? B 11.621 -15.097 2.502 1.000 2 B 97.410 1
+ATOM 991 C CD1 . PHE 47 47 ? B 10.732 -15.948 3.148 1.000 2 B 97.410 1
+ATOM 992 C CD2 . PHE 47 47 ? B 12.979 -15.384 2.557 1.000 2 B 97.410 1
+ATOM 993 C CE1 . PHE 47 47 ? B 11.190 -17.068 3.837 1.000 2 B 97.410 1
+ATOM 994 C CE2 . PHE 47 47 ? B 13.444 -16.501 3.244 1.000 2 B 97.410 1
+ATOM 995 C CZ . PHE 47 47 ? B 12.548 -17.342 3.884 1.000 2 B 97.410 1
+ATOM 996 N N . ARG 48 48 ? B 8.776 -14.933 -0.075 1.000 2 B 95.860 1
+ATOM 997 C CA . ARG 48 48 ? B 7.731 -15.931 -0.283 1.000 2 B 95.860 1
+ATOM 998 C C . ARG 48 48 ? B 7.700 -16.396 -1.734 1.000 2 B 95.860 1
+ATOM 999 O O . ARG 48 48 ? B 7.471 -17.576 -2.009 1.000 2 B 95.860 1
+ATOM 1000 C CB . ARG 48 48 ? B 6.365 -15.370 0.118 1.000 2 B 95.860 1
+ATOM 1001 C CG . ARG 48 48 ? B 6.178 -15.216 1.619 1.000 2 B 95.860 1
+ATOM 1002 C CD . ARG 48 48 ? B 4.791 -14.692 1.963 1.000 2 B 95.860 1
+ATOM 1003 N NE . ARG 48 48 ? B 4.675 -14.366 3.382 1.000 2 B 95.860 1
+ATOM 1004 C CZ . ARG 48 48 ? B 3.780 -14.896 4.211 1.000 2 B 95.860 1
+ATOM 1005 N NH1 . ARG 48 48 ? B 2.900 -15.791 3.776 1.000 2 B 95.860 1
+ATOM 1006 N NH2 . ARG 48 48 ? B 3.763 -14.528 5.483 1.000 2 B 95.860 1
+ATOM 1007 N N . LYS 49 49 ? B 8.030 -15.511 -2.571 1.000 2 B 96.460 1
+ATOM 1008 C CA . LYS 49 49 ? B 7.899 -15.826 -3.990 1.000 2 B 96.460 1
+ATOM 1009 C C . LYS 49 49 ? B 9.168 -16.481 -4.528 1.000 2 B 96.460 1
+ATOM 1010 O O . LYS 49 49 ? B 9.109 -17.297 -5.449 1.000 2 B 96.460 1
+ATOM 1011 C CB . LYS 49 49 ? B 7.579 -14.564 -4.794 1.000 2 B 96.460 1
+ATOM 1012 C CG . LYS 49 49 ? B 6.163 -14.046 -4.595 1.000 2 B 96.460 1
+ATOM 1013 C CD . LYS 49 49 ? B 5.789 -13.019 -5.656 1.000 2 B 96.460 1
+ATOM 1014 C CE . LYS 49 49 ? B 4.371 -12.502 -5.460 1.000 2 B 96.460 1
+ATOM 1015 N NZ . LYS 49 49 ? B 3.354 -13.462 -5.983 1.000 2 B 96.460 1
+ATOM 1016 N N . CYS 50 50 ? B 10.324 -16.178 -3.931 1.000 2 B 97.140 1
+ATOM 1017 C CA . CYS 50 50 ? B 11.565 -16.534 -4.610 1.000 2 B 97.140 1
+ATOM 1018 C C . CYS 50 50 ? B 12.326 -17.602 -3.832 1.000 2 B 97.140 1
+ATOM 1019 O O . CYS 50 50 ? B 13.181 -18.291 -4.390 1.000 2 B 97.140 1
+ATOM 1020 C CB . CYS 50 50 ? B 12.447 -15.301 -4.797 1.000 2 B 97.140 1
+ATOM 1021 S SG . CYS 50 50 ? B 11.731 -14.052 -5.888 1.000 2 B 97.140 1
+ATOM 1022 N N . ILE 51 51 ? B 11.993 -17.656 -2.527 1.000 2 B 97.220 1
+ATOM 1023 C CA . ILE 51 51 ? B 12.734 -18.618 -1.718 1.000 2 B 97.220 1
+ATOM 1024 C C . ILE 51 51 ? B 11.825 -19.787 -1.345 1.000 2 B 97.220 1
+ATOM 1025 O O . ILE 51 51 ? B 10.973 -19.663 -0.462 1.000 2 B 97.220 1
+ATOM 1026 C CB . ILE 51 51 ? B 13.311 -17.961 -0.444 1.000 2 B 97.220 1
+ATOM 1027 C CG1 . ILE 51 51 ? B 14.057 -16.670 -0.801 1.000 2 B 97.220 1
+ATOM 1028 C CG2 . ILE 51 51 ? B 14.227 -18.936 0.300 1.000 2 B 97.220 1
+ATOM 1029 C CD1 . ILE 51 51 ? B 15.223 -16.874 -1.759 1.000 2 B 97.220 1
+ATOM 1030 N N . GLY 52 52 ? B 11.931 -20.934 -2.057 1.000 2 B 91.980 1
+ATOM 1031 C CA . GLY 52 52 ? B 11.146 -22.121 -1.755 1.000 2 B 91.980 1
+ATOM 1032 C C . GLY 52 52 ? B 11.600 -22.833 -0.495 1.000 2 B 91.980 1
+ATOM 1033 O O . GLY 52 52 ? B 10.795 -23.093 0.401 1.000 2 B 91.980 1
+ATOM 1034 N N . LYS 53 53 ? B 12.783 -23.187 -0.479 1.000 2 B 92.740 1
+ATOM 1035 C CA . LYS 53 53 ? B 13.430 -23.791 0.682 1.000 2 B 92.740 1
+ATOM 1036 C C . LYS 53 53 ? B 14.735 -23.074 1.019 1.000 2 B 92.740 1
+ATOM 1037 O O . LYS 53 53 ? B 15.576 -22.860 0.143 1.000 2 B 92.740 1
+ATOM 1038 C CB . LYS 53 53 ? B 13.697 -25.276 0.436 1.000 2 B 92.740 1
+ATOM 1039 C CG . LYS 53 53 ? B 14.101 -26.048 1.683 1.000 2 B 92.740 1
+ATOM 1040 C CD . LYS 53 53 ? B 14.293 -27.530 1.386 1.000 2 B 92.740 1
+ATOM 1041 C CE . LYS 53 53 ? B 14.777 -28.289 2.615 1.000 2 B 92.740 1
+ATOM 1042 N NZ . LYS 53 53 ? B 14.960 -29.744 2.330 1.000 2 B 92.740 1
+ATOM 1043 N N . PRO 54 54 ? B 14.868 -22.730 2.307 1.000 2 B 89.430 1
+ATOM 1044 C CA . PRO 54 54 ? B 16.102 -22.026 2.663 1.000 2 B 89.430 1
+ATOM 1045 C C . PRO 54 54 ? B 17.337 -22.920 2.579 1.000 2 B 89.430 1
+ATOM 1046 O O . PRO 54 54 ? B 17.324 -24.045 3.085 1.000 2 B 89.430 1
+ATOM 1047 C CB . PRO 54 54 ? B 15.849 -21.577 4.104 1.000 2 B 89.430 1
+ATOM 1048 C CG . PRO 54 54 ? B 14.722 -22.436 4.579 1.000 2 B 89.430 1
+ATOM 1049 C CD . PRO 54 54 ? B 14.004 -22.987 3.381 1.000 2 B 89.430 1
+ATOM 1050 N N . GLY 55 55 ? B 18.221 -22.674 1.659 1.000 2 B 91.020 1
+ATOM 1051 C CA . GLY 55 55 ? B 19.477 -23.392 1.513 1.000 2 B 91.020 1
+ATOM 1052 C C . GLY 55 55 ? B 20.653 -22.672 2.145 1.000 2 B 91.020 1
+ATOM 1053 O O . GLY 55 55 ? B 20.473 -21.848 3.044 1.000 2 B 91.020 1
+ATOM 1054 N N . GLY 56 56 ? B 21.818 -23.104 1.732 1.000 2 B 91.790 1
+ATOM 1055 C CA . GLY 56 56 ? B 23.024 -22.566 2.340 1.000 2 B 91.790 1
+ATOM 1056 C C . GLY 56 56 ? B 23.420 -21.212 1.784 1.000 2 B 91.790 1
+ATOM 1057 O O . GLY 56 56 ? B 24.196 -20.482 2.405 1.000 2 B 91.790 1
+ATOM 1058 N N . SER 57 57 ? B 22.913 -20.905 0.635 1.000 2 B 95.360 1
+ATOM 1059 C CA . SER 57 57 ? B 23.218 -19.638 -0.021 1.000 2 B 95.360 1
+ATOM 1060 C C . SER 57 57 ? B 22.146 -19.273 -1.043 1.000 2 B 95.360 1
+ATOM 1061 O O . SER 57 57 ? B 21.298 -20.100 -1.383 1.000 2 B 95.360 1
+ATOM 1062 C CB . SER 57 57 ? B 24.584 -19.704 -0.705 1.000 2 B 95.360 1
+ATOM 1063 O OG . SER 57 57 ? B 24.588 -20.685 -1.728 1.000 2 B 95.360 1
+ATOM 1064 N N . LEU 58 58 ? B 22.147 -17.993 -1.331 1.000 2 B 96.200 1
+ATOM 1065 C CA . LEU 58 58 ? B 21.288 -17.529 -2.415 1.000 2 B 96.200 1
+ATOM 1066 C C . LEU 58 58 ? B 21.859 -17.930 -3.771 1.000 2 B 96.200 1
+ATOM 1067 O O . LEU 58 58 ? B 22.806 -17.308 -4.259 1.000 2 B 96.200 1
+ATOM 1068 C CB . LEU 58 58 ? B 21.117 -16.009 -2.350 1.000 2 B 96.200 1
+ATOM 1069 C CG . LEU 58 58 ? B 19.771 -15.500 -1.832 1.000 2 B 96.200 1
+ATOM 1070 C CD1 . LEU 58 58 ? B 19.978 -14.571 -0.640 1.000 2 B 96.200 1
+ATOM 1071 C CD2 . LEU 58 58 ? B 19.005 -14.790 -2.943 1.000 2 B 96.200 1
+ATOM 1072 N N . ASP 59 59 ? B 21.197 -18.961 -4.415 1.000 2 B 95.290 1
+ATOM 1073 C CA . ASP 59 59 ? B 21.728 -19.383 -5.708 1.000 2 B 95.290 1
+ATOM 1074 C C . ASP 59 59 ? B 21.380 -18.375 -6.800 1.000 2 B 95.290 1
+ATOM 1075 O O . ASP 59 59 ? B 20.739 -17.356 -6.531 1.000 2 B 95.290 1
+ATOM 1076 C CB . ASP 59 59 ? B 21.194 -20.768 -6.081 1.000 2 B 95.290 1
+ATOM 1077 C CG . ASP 59 59 ? B 19.693 -20.782 -6.313 1.000 2 B 95.290 1
+ATOM 1078 O OD1 . ASP 59 59 ? B 19.122 -19.731 -6.673 1.000 2 B 95.290 1
+ATOM 1079 O OD2 . ASP 59 59 ? B 19.076 -21.854 -6.131 1.000 2 B 95.290 1
+ATOM 1080 N N . ASN 60 60 ? B 21.880 -18.583 -8.050 1.000 2 B 96.520 1
+ATOM 1081 C CA . ASN 60 60 ? B 21.725 -17.650 -9.161 1.000 2 B 96.520 1
+ATOM 1082 C C . ASN 60 60 ? B 20.256 -17.447 -9.522 1.000 2 B 96.520 1
+ATOM 1083 O O . ASN 60 60 ? B 19.822 -16.320 -9.765 1.000 2 B 96.520 1
+ATOM 1084 C CB . ASN 60 60 ? B 22.510 -18.134 -10.382 1.000 2 B 96.520 1
+ATOM 1085 C CG . ASN 60 60 ? B 22.554 -17.104 -11.493 1.000 2 B 96.520 1
+ATOM 1086 O OD1 . ASN 60 60 ? B 23.140 -16.029 -11.338 1.000 2 B 96.520 1
+ATOM 1087 N ND2 . ASN 60 60 ? B 21.935 -17.424 -12.624 1.000 2 B 96.520 1
+ATOM 1088 N N . SER 61 61 ? B 19.509 -18.592 -9.480 1.000 2 B 95.400 1
+ATOM 1089 C CA . SER 61 61 ? B 18.092 -18.521 -9.820 1.000 2 B 95.400 1
+ATOM 1090 C C . SER 61 61 ? B 17.322 -17.682 -8.805 1.000 2 B 95.400 1
+ATOM 1091 O O . SER 61 61 ? B 16.474 -16.869 -9.179 1.000 2 B 95.400 1
+ATOM 1092 C CB . SER 61 61 ? B 17.488 -19.924 -9.897 1.000 2 B 95.400 1
+ATOM 1093 O OG . SER 61 61 ? B 16.102 -19.860 -10.187 1.000 2 B 95.400 1
+ATOM 1094 N N . GLU 62 62 ? B 17.656 -17.805 -7.515 1.000 2 B 96.500 1
+ATOM 1095 C CA . GLU 62 62 ? B 17.001 -17.040 -6.458 1.000 2 B 96.500 1
+ATOM 1096 C C . GLU 62 62 ? B 17.381 -15.564 -6.529 1.000 2 B 96.500 1
+ATOM 1097 O O . GLU 62 62 ? B 16.536 -14.690 -6.324 1.000 2 B 96.500 1
+ATOM 1098 C CB . GLU 62 62 ? B 17.358 -17.610 -5.082 1.000 2 B 96.500 1
+ATOM 1099 C CG . GLU 62 62 ? B 16.725 -18.963 -4.794 1.000 2 B 96.500 1
+ATOM 1100 C CD . GLU 62 62 ? B 17.217 -19.593 -3.501 1.000 2 B 96.500 1
+ATOM 1101 O OE1 . GLU 62 62 ? B 16.428 -20.293 -2.827 1.000 2 B 96.500 1
+ATOM 1102 O OE2 . GLU 62 62 ? B 18.402 -19.384 -3.158 1.000 2 B 96.500 1
+ATOM 1103 N N . GLN 63 63 ? B 18.599 -15.274 -6.840 1.000 2 B 97.020 1
+ATOM 1104 C CA . GLN 63 63 ? B 19.055 -13.894 -6.967 1.000 2 B 97.020 1
+ATOM 1105 C C . GLN 63 63 ? B 18.332 -13.178 -8.104 1.000 2 B 97.020 1
+ATOM 1106 O O . GLN 63 63 ? B 17.917 -12.026 -7.955 1.000 2 B 97.020 1
+ATOM 1107 C CB . GLN 63 63 ? B 20.567 -13.846 -7.193 1.000 2 B 97.020 1
+ATOM 1108 C CG . GLN 63 63 ? B 21.385 -14.208 -5.961 1.000 2 B 97.020 1
+ATOM 1109 C CD . GLN 63 63 ? B 22.881 -14.129 -6.206 1.000 2 B 97.020 1
+ATOM 1110 O OE1 . GLN 63 63 ? B 23.326 -13.711 -7.279 1.000 2 B 97.020 1
+ATOM 1111 N NE2 . GLN 63 63 ? B 23.666 -14.531 -5.212 1.000 2 B 97.020 1
+ATOM 1112 N N . LYS 64 64 ? B 18.209 -13.885 -9.202 1.000 2 B 96.890 1
+ATOM 1113 C CA . LYS 64 64 ? B 17.498 -13.314 -10.343 1.000 2 B 96.890 1
+ATOM 1114 C C . LYS 64 64 ? B 16.024 -13.095 -10.018 1.000 2 B 96.890 1
+ATOM 1115 O O . LYS 64 64 ? B 15.456 -12.053 -10.355 1.000 2 B 96.890 1
+ATOM 1116 C CB . LYS 64 64 ? B 17.636 -14.218 -11.568 1.000 2 B 96.890 1
+ATOM 1117 C CG . LYS 64 64 ? B 17.065 -13.620 -12.846 1.000 2 B 96.890 1
+ATOM 1118 C CD . LYS 64 64 ? B 17.346 -14.507 -14.052 1.000 2 B 96.890 1
+ATOM 1119 C CE . LYS 64 64 ? B 16.750 -13.924 -15.326 1.000 2 B 96.890 1
+ATOM 1120 N NZ . LYS 64 64 ? B 17.039 -14.781 -16.515 1.000 2 B 96.890 1
+ATOM 1121 N N . CYS 65 65 ? B 15.441 -14.105 -9.365 1.000 2 B 97.250 1
+ATOM 1122 C CA . CYS 65 65 ? B 14.040 -14.005 -8.972 1.000 2 B 97.250 1
+ATOM 1123 C C . CYS 65 65 ? B 13.816 -12.814 -8.048 1.000 2 B 97.250 1
+ATOM 1124 O O . CYS 65 65 ? B 12.874 -12.042 -8.239 1.000 2 B 97.250 1
+ATOM 1125 C CB . CYS 65 65 ? B 13.583 -15.290 -8.282 1.000 2 B 97.250 1
+ATOM 1126 S SG . CYS 65 65 ? B 11.868 -15.244 -7.718 1.000 2 B 97.250 1
+ATOM 1127 N N . ILE 66 66 ? B 14.708 -12.555 -7.059 1.000 2 B 97.770 1
+ATOM 1128 C CA . ILE 66 66 ? B 14.588 -11.479 -6.081 1.000 2 B 97.770 1
+ATOM 1129 C C . ILE 66 66 ? B 14.717 -10.128 -6.781 1.000 2 B 97.770 1
+ATOM 1130 O O . ILE 66 66 ? B 13.994 -9.182 -6.458 1.000 2 B 97.770 1
+ATOM 1131 C CB . ILE 66 66 ? B 15.649 -11.608 -4.965 1.000 2 B 97.770 1
+ATOM 1132 C CG1 . ILE 66 66 ? B 15.336 -12.811 -4.068 1.000 2 B 97.770 1
+ATOM 1133 C CG2 . ILE 66 66 ? B 15.729 -10.318 -4.144 1.000 2 B 97.770 1
+ATOM 1134 C CD1 . ILE 66 66 ? B 16.454 -13.166 -3.096 1.000 2 B 97.770 1
+ATOM 1135 N N . ALA 67 67 ? B 15.609 -10.096 -7.739 1.000 2 B 97.370 1
+ATOM 1136 C CA . ALA 67 67 ? B 15.765 -8.863 -8.505 1.000 2 B 97.370 1
+ATOM 1137 C C . ALA 67 67 ? B 14.487 -8.524 -9.266 1.000 2 B 97.370 1
+ATOM 1138 O O . ALA 67 67 ? B 14.016 -7.385 -9.225 1.000 2 B 97.370 1
+ATOM 1139 C CB . ALA 67 67 ? B 16.940 -8.983 -9.473 1.000 2 B 97.370 1
+ATOM 1140 N N . MET 68 68 ? B 13.936 -9.520 -9.862 1.000 2 B 98.070 1
+ATOM 1141 C CA . MET 68 68 ? B 12.700 -9.312 -10.612 1.000 2 B 98.070 1
+ATOM 1142 C C . MET 68 68 ? B 11.537 -9.011 -9.671 1.000 2 B 98.070 1
+ATOM 1143 O O . MET 68 68 ? B 10.679 -8.184 -9.984 1.000 2 B 98.070 1
+ATOM 1144 C CB . MET 68 68 ? B 12.377 -10.539 -11.467 1.000 2 B 98.070 1
+ATOM 1145 C CG . MET 68 68 ? B 13.298 -10.712 -12.664 1.000 2 B 98.070 1
+ATOM 1146 S SD . MET 68 68 ? B 12.745 -12.051 -13.789 1.000 2 B 98.070 1
+ATOM 1147 C CE . MET 68 68 ? B 13.036 -13.497 -12.732 1.000 2 B 98.070 1
+ATOM 1148 N N . CYS 69 69 ? B 11.546 -9.706 -8.570 1.000 2 B 98.190 1
+ATOM 1149 C CA . CYS 69 69 ? B 10.500 -9.505 -7.574 1.000 2 B 98.190 1
+ATOM 1150 C C . CYS 69 69 ? B 10.478 -8.059 -7.092 1.000 2 B 98.190 1
+ATOM 1151 O O . CYS 69 69 ? B 9.417 -7.435 -7.035 1.000 2 B 98.190 1
+ATOM 1152 C CB . CYS 69 69 ? B 10.703 -10.445 -6.386 1.000 2 B 98.190 1
+ATOM 1153 S SG . CYS 69 69 ? B 9.450 -10.270 -5.097 1.000 2 B 98.190 1
+ATOM 1154 N N . MET 70 70 ? B 11.616 -7.495 -6.753 1.000 2 B 98.200 1
+ATOM 1155 C CA . MET 70 70 ? B 11.723 -6.110 -6.302 1.000 2 B 98.200 1
+ATOM 1156 C C . MET 70 70 ? B 11.212 -5.149 -7.370 1.000 2 B 98.200 1
+ATOM 1157 O O . MET 70 70 ? B 10.453 -4.226 -7.069 1.000 2 B 98.200 1
+ATOM 1158 C CB . MET 70 70 ? B 13.171 -5.771 -5.944 1.000 2 B 98.200 1
+ATOM 1159 C CG . MET 70 70 ? B 13.369 -4.336 -5.482 1.000 2 B 98.200 1
+ATOM 1160 S SD . MET 70 70 ? B 15.135 -3.927 -5.196 1.000 2 B 98.200 1
+ATOM 1161 C CE . MET 70 70 ? B 15.039 -2.115 -5.145 1.000 2 B 98.200 1
+ATOM 1162 N N . ASP 71 71 ? B 11.591 -5.421 -8.638 1.000 2 B 97.970 1
+ATOM 1163 C CA . ASP 71 71 ? B 11.160 -4.568 -9.741 1.000 2 B 97.970 1
+ATOM 1164 C C . ASP 71 71 ? B 9.643 -4.613 -9.910 1.000 2 B 97.970 1
+ATOM 1165 O O . ASP 71 71 ? B 8.997 -3.572 -10.042 1.000 2 B 97.970 1
+ATOM 1166 C CB . ASP 71 71 ? B 11.847 -4.986 -11.043 1.000 2 B 97.970 1
+ATOM 1167 C CG . ASP 71 71 ? B 13.333 -4.673 -11.056 1.000 2 B 97.970 1
+ATOM 1168 O OD1 . ASP 71 71 ? B 13.790 -3.849 -10.236 1.000 2 B 97.970 1
+ATOM 1169 O OD2 . ASP 71 71 ? B 14.053 -5.254 -11.897 1.000 2 B 97.970 1
+ATOM 1170 N N . ARG 72 72 ? B 9.165 -5.759 -9.823 1.000 2 B 98.190 1
+ATOM 1171 C CA . ARG 72 72 ? B 7.729 -5.929 -10.021 1.000 2 B 98.190 1
+ATOM 1172 C C . ARG 72 72 ? B 6.943 -5.359 -8.846 1.000 2 B 98.190 1
+ATOM 1173 O O . ARG 72 72 ? B 5.835 -4.848 -9.023 1.000 2 B 98.190 1
+ATOM 1174 C CB . ARG 72 72 ? B 7.384 -7.407 -10.215 1.000 2 B 98.190 1
+ATOM 1175 C CG . ARG 72 72 ? B 7.905 -7.996 -11.516 1.000 2 B 98.190 1
+ATOM 1176 C CD . ARG 72 72 ? B 7.343 -7.269 -12.729 1.000 2 B 98.190 1
+ATOM 1177 N NE . ARG 72 72 ? B 8.204 -6.164 -13.142 1.000 2 B 98.190 1
+ATOM 1178 C CZ . ARG 72 72 ? B 8.261 -5.667 -14.374 1.000 2 B 98.190 1
+ATOM 1179 N NH1 . ARG 72 72 ? B 7.504 -6.169 -15.344 1.000 2 B 98.190 1
+ATOM 1180 N NH2 . ARG 72 72 ? B 9.080 -4.660 -14.640 1.000 2 B 98.190 1
+ATOM 1181 N N . TYR 73 73 ? B 7.516 -5.506 -7.654 1.000 2 B 98.090 1
+ATOM 1182 C CA . TYR 73 73 ? B 6.862 -4.893 -6.503 1.000 2 B 98.090 1
+ATOM 1183 C C . TYR 73 73 ? B 6.727 -3.387 -6.691 1.000 2 B 98.090 1
+ATOM 1184 O O . TYR 73 73 ? B 5.675 -2.811 -6.403 1.000 2 B 98.090 1
+ATOM 1185 C CB . TYR 73 73 ? B 7.643 -5.192 -5.219 1.000 2 B 98.090 1
+ATOM 1186 C CG . TYR 73 73 ? B 6.919 -4.781 -3.960 1.000 2 B 98.090 1
+ATOM 1187 C CD1 . TYR 73 73 ? B 7.063 -3.498 -3.437 1.000 2 B 98.090 1
+ATOM 1188 C CD2 . TYR 73 73 ? B 6.092 -5.676 -3.289 1.000 2 B 98.090 1
+ATOM 1189 C CE1 . TYR 73 73 ? B 6.400 -3.116 -2.276 1.000 2 B 98.090 1
+ATOM 1190 C CE2 . TYR 73 73 ? B 5.424 -5.305 -2.127 1.000 2 B 98.090 1
+ATOM 1191 C CZ . TYR 73 73 ? B 5.584 -4.025 -1.629 1.000 2 B 98.090 1
+ATOM 1192 O OH . TYR 73 73 ? B 4.925 -3.652 -0.479 1.000 2 B 98.090 1
+ATOM 1193 N N . MET 74 74 ? B 7.766 -2.758 -7.188 1.000 2 B 97.870 1
+ATOM 1194 C CA . MET 74 74 ? B 7.743 -1.316 -7.414 1.000 2 B 97.870 1
+ATOM 1195 C C . MET 74 74 ? B 6.755 -0.954 -8.518 1.000 2 B 97.870 1
+ATOM 1196 O O . MET 74 74 ? B 6.036 0.041 -8.411 1.000 2 B 97.870 1
+ATOM 1197 C CB . MET 74 74 ? B 9.139 -0.806 -7.775 1.000 2 B 97.870 1
+ATOM 1198 C CG . MET 74 74 ? B 10.135 -0.882 -6.628 1.000 2 B 97.870 1
+ATOM 1199 S SD . MET 74 74 ? B 9.565 0.030 -5.141 1.000 2 B 97.870 1
+ATOM 1200 C CE . MET 74 74 ? B 9.745 1.738 -5.725 1.000 2 B 97.870 1
+ATOM 1201 N N . ASP 75 75 ? B 6.717 -1.812 -9.547 1.000 2 B 98.360 1
+ATOM 1202 C CA . ASP 75 75 ? B 5.733 -1.600 -10.604 1.000 2 B 98.360 1
+ATOM 1203 C C . ASP 75 75 ? B 4.311 -1.678 -10.054 1.000 2 B 98.360 1
+ATOM 1204 O O . ASP 75 75 ? B 3.471 -0.832 -10.368 1.000 2 B 98.360 1
+ATOM 1205 C CB . ASP 75 75 ? B 5.920 -2.624 -11.725 1.000 2 B 98.360 1
+ATOM 1206 C CG . ASP 75 75 ? B 7.210 -2.423 -12.502 1.000 2 B 98.360 1
+ATOM 1207 O OD1 . ASP 75 75 ? B 7.817 -1.335 -12.405 1.000 2 B 98.360 1
+ATOM 1208 O OD2 . ASP 75 75 ? B 7.620 -3.360 -13.221 1.000 2 B 98.360 1
+ATOM 1209 N N . ALA 76 76 ? B 4.113 -2.698 -9.311 1.000 2 B 98.620 1
+ATOM 1210 C CA . ALA 76 76 ? B 2.791 -2.884 -8.717 1.000 2 B 98.620 1
+ATOM 1211 C C . ALA 76 76 ? B 2.435 -1.720 -7.797 1.000 2 B 98.620 1
+ATOM 1212 O O . ALA 76 76 ? B 1.291 -1.258 -7.785 1.000 2 B 98.620 1
+ATOM 1213 C CB . ALA 76 76 ? B 2.734 -4.202 -7.950 1.000 2 B 98.620 1
+ATOM 1214 N N . TRP 77 77 ? B 3.426 -1.297 -7.031 1.000 2 B 98.430 1
+ATOM 1215 C CA . TRP 77 77 ? B 3.217 -0.160 -6.141 1.000 2 B 98.430 1
+ATOM 1216 C C . TRP 77 77 ? B 2.714 1.053 -6.917 1.000 2 B 98.430 1
+ATOM 1217 O O . TRP 77 77 ? B 1.778 1.730 -6.485 1.000 2 B 98.430 1
+ATOM 1218 C CB . TRP 77 77 ? B 4.511 0.191 -5.402 1.000 2 B 98.430 1
+ATOM 1219 C CG . TRP 77 77 ? B 4.383 1.358 -4.469 1.000 2 B 98.430 1
+ATOM 1220 C CD1 . TRP 77 77 ? B 4.548 2.680 -4.776 1.000 2 B 98.430 1
+ATOM 1221 C CD2 . TRP 77 77 ? B 4.068 1.305 -3.075 1.000 2 B 98.430 1
+ATOM 1222 N NE1 . TRP 77 77 ? B 4.353 3.453 -3.655 1.000 2 B 98.430 1
+ATOM 1223 C CE2 . TRP 77 77 ? B 4.057 2.635 -2.598 1.000 2 B 98.430 1
+ATOM 1224 C CE3 . TRP 77 77 ? B 3.792 0.262 -2.181 1.000 2 B 98.430 1
+ATOM 1225 C CZ2 . TRP 77 77 ? B 3.781 2.948 -1.265 1.000 2 B 98.430 1
+ATOM 1226 C CZ3 . TRP 77 77 ? B 3.518 0.576 -0.855 1.000 2 B 98.430 1
+ATOM 1227 C CH2 . TRP 77 77 ? B 3.515 1.909 -0.412 1.000 2 B 98.430 1
+ATOM 1228 N N . ASN 78 78 ? B 3.288 1.335 -8.030 1.000 2 B 98.360 1
+ATOM 1229 C CA . ASN 78 78 ? B 2.893 2.470 -8.858 1.000 2 B 98.360 1
+ATOM 1230 C C . ASN 78 78 ? B 1.484 2.292 -9.418 1.000 2 B 98.360 1
+ATOM 1231 O O . ASN 78 78 ? B 0.693 3.236 -9.429 1.000 2 B 98.360 1
+ATOM 1232 C CB . ASN 78 78 ? B 3.894 2.679 -9.995 1.000 2 B 98.360 1
+ATOM 1233 C CG . ASN 78 78 ? B 5.222 3.228 -9.512 1.000 2 B 98.360 1
+ATOM 1234 O OD1 . ASN 78 78 ? B 5.285 3.932 -8.500 1.000 2 B 98.360 1
+ATOM 1235 N ND2 . ASN 78 78 ? B 6.292 2.911 -10.230 1.000 2 B 98.360 1
+ATOM 1236 N N . THR 79 79 ? B 1.218 1.102 -9.793 1.000 2 B 98.810 1
+ATOM 1237 C CA . THR 79 79 ? B -0.104 0.812 -10.339 1.000 2 B 98.810 1
+ATOM 1238 C C . THR 79 79 ? B -1.181 0.996 -9.274 1.000 2 B 98.810 1
+ATOM 1239 O O . THR 79 79 ? B -2.202 1.641 -9.521 1.000 2 B 98.810 1
+ATOM 1240 C CB . THR 79 79 ? B -0.174 -0.619 -10.903 1.000 2 B 98.810 1
+ATOM 1241 O OG1 . THR 79 79 ? B 0.798 -0.763 -11.947 1.000 2 B 98.810 1
+ATOM 1242 C CG2 . THR 79 79 ? B -1.558 -0.920 -11.468 1.000 2 B 98.810 1
+ATOM 1243 N N . VAL 80 80 ? B -0.946 0.487 -8.146 1.000 2 B 98.820 1
+ATOM 1244 C CA . VAL 80 80 ? B -1.897 0.555 -7.041 1.000 2 B 98.820 1
+ATOM 1245 C C . VAL 80 80 ? B -2.056 2.003 -6.584 1.000 2 B 98.820 1
+ATOM 1246 O O . VAL 80 80 ? B -3.174 2.467 -6.350 1.000 2 B 98.820 1
+ATOM 1247 C CB . VAL 80 80 ? B -1.455 -0.333 -5.856 1.000 2 B 98.820 1
+ATOM 1248 C CG1 . VAL 80 80 ? B -2.270 -0.009 -4.606 1.000 2 B 98.820 1
+ATOM 1249 C CG2 . VAL 80 80 ? B -1.590 -1.811 -6.218 1.000 2 B 98.820 1
+ATOM 1250 N N . SER 81 81 ? B -0.944 2.696 -6.499 1.000 2 B 98.610 1
+ATOM 1251 C CA . SER 81 81 ? B -0.990 4.103 -6.113 1.000 2 B 98.610 1
+ATOM 1252 C C . SER 81 81 ? B -1.824 4.918 -7.096 1.000 2 B 98.610 1
+ATOM 1253 O O . SER 81 81 ? B -2.654 5.733 -6.687 1.000 2 B 98.610 1
+ATOM 1254 C CB . SER 81 81 ? B 0.422 4.682 -6.027 1.000 2 B 98.610 1
+ATOM 1255 O OG . SER 81 81 ? B 1.163 4.050 -4.998 1.000 2 B 98.610 1
+ATOM 1256 N N . ARG 82 82 ? B -1.661 4.706 -8.341 1.000 2 B 98.640 1
+ATOM 1257 C CA . ARG 82 82 ? B -2.407 5.416 -9.375 1.000 2 B 98.640 1
+ATOM 1258 C C . ARG 82 82 ? B -3.892 5.072 -9.311 1.000 2 B 98.640 1
+ATOM 1259 O O . ARG 82 82 ? B -4.744 5.956 -9.428 1.000 2 B 98.640 1
+ATOM 1260 C CB . ARG 82 82 ? B -1.852 5.086 -10.762 1.000 2 B 98.640 1
+ATOM 1261 C CG . ARG 82 82 ? B -0.554 5.805 -11.092 1.000 2 B 98.640 1
+ATOM 1262 C CD . ARG 82 82 ? B -0.189 5.662 -12.563 1.000 2 B 98.640 1
+ATOM 1263 N NE . ARG 82 82 ? B 0.118 4.277 -12.911 1.000 2 B 98.640 1
+ATOM 1264 C CZ . ARG 82 82 ? B 0.709 3.892 -14.038 1.000 2 B 98.640 1
+ATOM 1265 N NH1 . ARG 82 82 ? B 1.070 4.783 -14.954 1.000 2 B 98.640 1
+ATOM 1266 N NH2 . ARG 82 82 ? B 0.941 2.605 -14.252 1.000 2 B 98.640 1
+ATOM 1267 N N . ALA 83 83 ? B -4.171 3.837 -9.133 1.000 2 B 98.820 1
+ATOM 1268 C CA . ALA 83 83 ? B -5.562 3.398 -9.057 1.000 2 B 98.820 1
+ATOM 1269 C C . ALA 83 83 ? B -6.274 4.033 -7.866 1.000 2 B 98.820 1
+ATOM 1270 O O . ALA 83 83 ? B -7.425 4.462 -7.979 1.000 2 B 98.820 1
+ATOM 1271 C CB . ALA 83 83 ? B -5.636 1.875 -8.967 1.000 2 B 98.820 1
+ATOM 1272 N N . TYR 84 84 ? B -5.551 4.040 -6.773 1.000 2 B 98.570 1
+ATOM 1273 C CA . TYR 84 84 ? B -6.128 4.629 -5.570 1.000 2 B 98.570 1
+ATOM 1274 C C . TYR 84 84 ? B -6.369 6.122 -5.756 1.000 2 B 98.570 1
+ATOM 1275 O O . TYR 84 84 ? B -7.443 6.630 -5.426 1.000 2 B 98.570 1
+ATOM 1276 C CB . TYR 84 84 ? B -5.214 4.393 -4.364 1.000 2 B 98.570 1
+ATOM 1277 C CG . TYR 84 84 ? B -5.765 4.939 -3.069 1.000 2 B 98.570 1
+ATOM 1278 C CD1 . TYR 84 84 ? B -4.951 5.643 -2.185 1.000 2 B 98.570 1
+ATOM 1279 C CD2 . TYR 84 84 ? B -7.100 4.752 -2.727 1.000 2 B 98.570 1
+ATOM 1280 C CE1 . TYR 84 84 ? B -5.454 6.146 -0.990 1.000 2 B 98.570 1
+ATOM 1281 C CE2 . TYR 84 84 ? B -7.614 5.251 -1.535 1.000 2 B 98.570 1
+ATOM 1282 C CZ . TYR 84 84 ? B -6.785 5.946 -0.674 1.000 2 B 98.570 1
+ATOM 1283 O OH . TYR 84 84 ? B -7.288 6.442 0.508 1.000 2 B 98.570 1
+ATOM 1284 N N . ASN 85 85 ? B -5.426 6.776 -6.269 1.000 2 B 98.260 1
+ATOM 1285 C CA . ASN 85 85 ? B -5.569 8.205 -6.528 1.000 2 B 98.260 1
+ATOM 1286 C C . ASN 85 85 ? B -6.748 8.492 -7.452 1.000 2 B 98.260 1
+ATOM 1287 O O . ASN 85 85 ? B -7.534 9.406 -7.198 1.000 2 B 98.260 1
+ATOM 1288 C CB . ASN 85 85 ? B -4.278 8.775 -7.121 1.000 2 B 98.260 1
+ATOM 1289 C CG . ASN 85 85 ? B -4.319 10.283 -7.266 1.000 2 B 98.260 1
+ATOM 1290 O OD1 . ASN 85 85 ? B -4.791 10.810 -8.277 1.000 2 B 98.260 1
+ATOM 1291 N ND2 . ASN 85 85 ? B -3.824 10.989 -6.257 1.000 2 B 98.260 1
+ATOM 1292 N N . SER 86 86 ? B -6.858 7.704 -8.497 1.000 2 B 97.820 1
+ATOM 1293 C CA . SER 86 86 ? B -7.958 7.867 -9.442 1.000 2 B 97.820 1
+ATOM 1294 C C . SER 86 86 ? B -9.307 7.648 -8.764 1.000 2 B 97.820 1
+ATOM 1295 O O . SER 86 86 ? B -10.266 8.376 -9.029 1.000 2 B 97.820 1
+ATOM 1296 C CB . SER 86 86 ? B -7.805 6.898 -10.615 1.000 2 B 97.820 1
+ATOM 1297 O OG . SER 86 86 ? B -8.877 7.043 -11.531 1.000 2 B 97.820 1
+ATOM 1298 N N . ARG 87 87 ? B -9.336 6.644 -7.967 1.000 2 B 97.700 1
+ATOM 1299 C CA . ARG 87 87 ? B -10.565 6.354 -7.236 1.000 2 B 97.700 1
+ATOM 1300 C C . ARG 87 87 ? B -10.951 7.519 -6.331 1.000 2 B 97.700 1
+ATOM 1301 O O . ARG 87 87 ? B -12.119 7.909 -6.276 1.000 2 B 97.700 1
+ATOM 1302 C CB . ARG 87 87 ? B -10.410 5.077 -6.408 1.000 2 B 97.700 1
+ATOM 1303 C CG . ARG 87 87 ? B -11.623 4.745 -5.553 1.000 2 B 97.700 1
+ATOM 1304 C CD . ARG 87 87 ? B -12.825 4.363 -6.405 1.000 2 B 97.700 1
+ATOM 1305 N NE . ARG 87 87 ? B -13.966 3.972 -5.583 1.000 2 B 97.700 1
+ATOM 1306 C CZ . ARG 87 87 ? B -14.502 2.755 -5.560 1.000 2 B 97.700 1
+ATOM 1307 N NH1 . ARG 87 87 ? B -14.009 1.782 -6.317 1.000 2 B 97.700 1
+ATOM 1308 N NH2 . ARG 87 87 ? B -15.540 2.508 -4.773 1.000 2 B 97.700 1
+ATOM 1309 N N . LEU 88 88 ? B -10.063 8.128 -5.657 1.000 2 B 96.350 1
+ATOM 1310 C CA . LEU 88 88 ? B -10.327 9.267 -4.784 1.000 2 B 96.350 1
+ATOM 1311 C C . LEU 88 88 ? B -10.875 10.446 -5.581 1.000 2 B 96.350 1
+ATOM 1312 O O . LEU 88 88 ? B -11.795 11.132 -5.129 1.000 2 B 96.350 1
+ATOM 1313 C CB . LEU 88 88 ? B -9.053 9.683 -4.045 1.000 2 B 96.350 1
+ATOM 1314 C CG . LEU 88 88 ? B -8.682 8.854 -2.813 1.000 2 B 96.350 1
+ATOM 1315 C CD1 . LEU 88 88 ? B -8.124 7.499 -3.235 1.000 2 B 96.350 1
+ATOM 1316 C CD2 . LEU 88 88 ? B -7.679 9.606 -1.945 1.000 2 B 96.350 1
+ATOM 1317 N N . GLN 89 89 ? B -10.362 10.657 -6.699 1.000 2 B 96.080 1
+ATOM 1318 C CA . GLN 89 89 ? B -10.802 11.753 -7.556 1.000 2 B 96.080 1
+ATOM 1319 C C . GLN 89 89 ? B -12.239 11.542 -8.025 1.000 2 B 96.080 1
+ATOM 1320 O O . GLN 89 89 ? B -13.031 12.486 -8.061 1.000 2 B 96.080 1
+ATOM 1321 C CB . GLN 89 89 ? B -9.872 11.899 -8.761 1.000 2 B 96.080 1
+ATOM 1322 C CG . GLN 89 89 ? B -8.476 12.392 -8.405 1.000 2 B 96.080 1
+ATOM 1323 C CD . GLN 89 89 ? B -7.554 12.462 -9.607 1.000 2 B 96.080 1
+ATOM 1324 O OE1 . GLN 89 89 ? B -7.913 12.033 -10.708 1.000 2 B 96.080 1
+ATOM 1325 N NE2 . GLN 89 89 ? B -6.357 13.002 -9.405 1.000 2 B 96.080 1
+ATOM 1326 N N . ARG 90 90 ? B -12.513 10.348 -8.402 1.000 2 B 94.920 1
+ATOM 1327 C CA . ARG 90 90 ? B -13.858 10.025 -8.866 1.000 2 B 94.920 1
+ATOM 1328 C C . ARG 90 90 ? B -14.882 10.218 -7.753 1.000 2 B 94.920 1
+ATOM 1329 O O . ARG 90 90 ? B -15.990 10.701 -7.999 1.000 2 B 94.920 1
+ATOM 1330 C CB . ARG 90 90 ? B -13.916 8.589 -9.390 1.000 2 B 94.920 1
+ATOM 1331 C CG . ARG 90 90 ? B -13.183 8.382 -10.706 1.000 2 B 94.920 1
+ATOM 1332 C CD . ARG 90 90 ? B -13.370 6.969 -11.239 1.000 2 B 94.920 1
+ATOM 1333 N NE . ARG 90 90 ? B -12.428 6.034 -10.629 1.000 2 B 94.920 1
+ATOM 1334 C CZ . ARG 90 90 ? B -12.482 4.711 -10.760 1.000 2 B 94.920 1
+ATOM 1335 N NH1 . ARG 90 90 ? B -13.437 4.139 -11.484 1.000 2 B 94.920 1
+ATOM 1336 N NH2 . ARG 90 90 ? B -11.574 3.954 -10.161 1.000 2 B 94.920 1
+ATOM 1337 N N . GLU 91 91 ? B -14.479 9.853 -6.585 1.000 2 B 91.570 1
+ATOM 1338 C CA . GLU 91 91 ? B -15.392 9.987 -5.453 1.000 2 B 91.570 1
+ATOM 1339 C C . GLU 91 91 ? B -15.603 11.452 -5.084 1.000 2 B 91.570 1
+ATOM 1340 O O . GLU 91 91 ? B -16.696 11.843 -4.670 1.000 2 B 91.570 1
+ATOM 1341 C CB . GLU 91 91 ? B -14.867 9.210 -4.243 1.000 2 B 91.570 1
+ATOM 1342 C CG . GLU 91 91 ? B -14.903 7.699 -4.419 1.000 2 B 91.570 1
+ATOM 1343 C CD . GLU 91 91 ? B -14.480 6.939 -3.172 1.000 2 B 91.570 1
+ATOM 1344 O OE1 . GLU 91 91 ? B -14.610 5.694 -3.146 1.000 2 B 91.570 1
+ATOM 1345 O OE2 . GLU 91 91 ? B -14.014 7.594 -2.213 1.000 2 B 91.570 1
+ATOM 1346 N N . ARG 92 92 ? B -14.624 12.185 -5.190 1.000 2 B 91.860 1
+ATOM 1347 C CA . ARG 92 92 ? B -14.720 13.613 -4.908 1.000 2 B 91.860 1
+ATOM 1348 C C . ARG 92 92 ? B -15.566 14.323 -5.960 1.000 2 B 91.860 1
+ATOM 1349 O O . ARG 92 92 ? B -16.302 15.260 -5.643 1.000 2 B 91.860 1
+ATOM 1350 C CB . ARG 92 92 ? B -13.327 14.244 -4.843 1.000 2 B 91.860 1
+ATOM 1351 C CG . ARG 92 92 ? B -12.560 13.912 -3.573 1.000 2 B 91.860 1
+ATOM 1352 C CD . ARG 92 92 ? B -11.195 14.587 -3.546 1.000 2 B 91.860 1
+ATOM 1353 N NE . ARG 92 92 ? B -10.379 14.109 -2.434 1.000 2 B 91.860 1
+ATOM 1354 C CZ . ARG 92 92 ? B -9.103 14.427 -2.238 1.000 2 B 91.860 1
+ATOM 1355 N NH1 . ARG 92 92 ? B -8.468 15.234 -3.081 1.000 2 B 91.860 1
+ATOM 1356 N NH2 . ARG 92 92 ? B -8.455 13.935 -1.192 1.000 2 B 91.860 1
+ATOM 1357 N N . ALA 93 93 ? B -15.488 13.879 -7.120 1.000 2 B 91.740 1
+ATOM 1358 C CA . ALA 93 93 ? B -16.248 14.473 -8.218 1.000 2 B 91.740 1
+ATOM 1359 C C . ALA 93 93 ? B -17.734 14.148 -8.095 1.000 2 B 91.740 1
+ATOM 1360 O O . ALA 93 93 ? B -18.583 14.917 -8.550 1.000 2 B 91.740 1
+ATOM 1361 C CB . ALA 93 93 ? B -15.709 13.988 -9.561 1.000 2 B 91.740 1
+ATOM 1362 N N . ASN 94 94 ? B -17.901 13.089 -7.526 1.000 2 B 87.240 1
+ATOM 1363 C CA . ASN 94 94 ? B -19.287 12.667 -7.353 1.000 2 B 87.240 1
+ATOM 1364 C C . ASN 94 94 ? B -19.918 13.307 -6.119 1.000 2 B 87.240 1
+ATOM 1365 O O . ASN 94 94 ? B -21.130 13.217 -5.919 1.000 2 B 87.240 1
+ATOM 1366 C CB . ASN 94 94 ? B -19.378 11.142 -7.266 1.000 2 B 87.240 1
+ATOM 1367 C CG . ASN 94 94 ? B -19.103 10.464 -8.594 1.000 2 B 87.240 1
+ATOM 1368 O OD1 . ASN 94 94 ? B -19.107 11.108 -9.646 1.000 2 B 87.240 1
+ATOM 1369 N ND2 . ASN 94 94 ? B -18.862 9.159 -8.554 1.000 2 B 87.240 1
+ATOM 1370 N N . MET 95 95 ? B -19.131 14.016 -5.292 1.000 2 B 74.650 1
+ATOM 1371 C CA . MET 95 95 ? B -19.659 14.725 -4.131 1.000 2 B 74.650 1
+ATOM 1372 C C . MET 95 95 ? B -19.918 16.192 -4.460 1.000 2 B 74.650 1
+ATOM 1373 O O . MET 95 95 ? B -20.904 16.770 -4.000 1.000 2 B 74.650 1
+ATOM 1374 C CB . MET 95 95 ? B -18.692 14.618 -2.950 1.000 2 B 74.650 1
+ATOM 1375 C CG . MET 95 95 ? B -18.840 13.333 -2.152 1.000 2 B 74.650 1
+ATOM 1376 S SD . MET 95 95 ? B -17.846 13.345 -0.609 1.000 2 B 74.650 1
+ATOM 1377 C CE . MET 95 95 ? B -17.936 11.590 -0.157 1.000 2 B 74.650 1
+#
+#
+loop_
+_atom_type.symbol
+C
+N
+O
+S
+#
+#
+loop_
+_ma_entry_associated_files.id
+_ma_entry_associated_files.entry_id
+_ma_entry_associated_files.file_url
+_ma_entry_associated_files.file_type
+_ma_entry_associated_files.file_format
+_ma_entry_associated_files.file_content
+_ma_entry_associated_files.details
+1 Q9Y5J9-Q9Y5L4_UNRELAXED_RANK_1_MODEL_5
+working.zip archive zip
+'archive with multiple files' .
+#
+#
+loop_
+_ma_associated_archive_file_details.id
+_ma_associated_archive_file_details.archive_file_id
+_ma_associated_archive_file_details.file_path
+_ma_associated_archive_file_details.file_format
+_ma_associated_archive_file_details.file_content
+_ma_associated_archive_file_details.description
+1 1 working_local_pairwise_qa.cif cif
+'local pairwise QA scores' 'Predicted aligned error'
+#
+#
+loop_
+_ma_qa_metric.id
+_ma_qa_metric.name
+_ma_qa_metric.description
+_ma_qa_metric.type
+_ma_qa_metric.mode
+_ma_qa_metric.type_other_details
+_ma_qa_metric.software_group_id
+1 pLDDT 'Predicted accuracy according to the CA-only lDDT in [0,100]' pLDDT
+global . .
+2 pTM 'Predicted accuracy according to the TM-score score in [0,1]' pTM global .
+.
+3 pLDDT 'Predicted accuracy according to the CA-only lDDT in [0,100]' pLDDT
+local . .
+4 PAE 'Predicted aligned error (in Angstroms)' PAE local-pairwise . .
+#
+#
+loop_
+_ma_qa_metric_global.ordinal_id
+_ma_qa_metric_global.model_id
+_ma_qa_metric_global.metric_id
+_ma_qa_metric_global.metric_value
+1 1 1 87.255
+2 1 2 0.240
+#
+#
+loop_
+_ma_qa_metric_local.ordinal_id
+_ma_qa_metric_local.model_id
+_ma_qa_metric_local.label_asym_id
+_ma_qa_metric_local.label_seq_id
+_ma_qa_metric_local.label_comp_id
+_ma_qa_metric_local.metric_id
+_ma_qa_metric_local.metric_value
+1 1 A 1 MET 3 42.340
+2 1 A 2 ALA 3 50.210
+3 1 A 3 GLU 3 53.120
+4 1 A 4 LEU 3 57.340
+5 1 A 5 GLY 3 60.840
+6 1 A 6 GLU 3 68.860
+7 1 A 7 ALA 3 68.560
+8 1 A 8 ASP 3 74.650
+9 1 A 9 GLU 3 80.970
+10 1 A 10 ALA 3 83.480
+11 1 A 11 GLU 3 83.220
+12 1 A 12 LEU 3 83.920
+13 1 A 13 GLN 3 86.520
+14 1 A 14 ARG 3 88.240
+15 1 A 15 LEU 3 85.410
+16 1 A 16 VAL 3 87.280
+17 1 A 17 ALA 3 91.950
+18 1 A 18 ALA 3 90.180
+19 1 A 19 GLU 3 90.000
+20 1 A 20 GLN 3 91.230
+21 1 A 21 GLN 3 93.770
+22 1 A 22 LYS 3 93.000
+23 1 A 23 ALA 3 92.950
+24 1 A 24 GLN 3 95.140
+25 1 A 25 PHE 3 96.070
+26 1 A 26 THR 3 95.710
+27 1 A 27 ALA 3 96.220
+28 1 A 28 GLN 3 97.500
+29 1 A 29 VAL 3 98.160
+30 1 A 30 HIS 3 97.430
+31 1 A 31 HIS 3 97.810
+32 1 A 32 PHE 3 98.670
+33 1 A 33 MET 3 98.550
+34 1 A 34 GLU 3 97.310
+35 1 A 35 LEU 3 98.310
+36 1 A 36 CYS 3 98.780
+37 1 A 37 TRP 3 98.390
+38 1 A 38 ASP 3 96.190
+39 1 A 39 LYS 3 97.860
+40 1 A 40 CYS 3 98.460
+41 1 A 41 VAL 3 97.380
+42 1 A 42 GLU 3 93.060
+43 1 A 43 LYS 3 91.460
+44 1 A 44 PRO 3 91.390
+45 1 A 45 GLY 3 91.100
+46 1 A 46 ASN 3 93.150
+47 1 A 47 ARG 3 94.720
+48 1 A 48 LEU 3 96.150
+49 1 A 49 ASP 3 95.290
+50 1 A 50 SER 3 96.670
+51 1 A 51 ARG 3 97.350
+52 1 A 52 THR 3 98.100
+53 1 A 53 GLU 3 98.100
+54 1 A 54 ASN 3 98.580
+55 1 A 55 CYS 3 98.830
+56 1 A 56 LEU 3 98.870
+57 1 A 57 SER 3 98.800
+58 1 A 58 SER 3 98.840
+59 1 A 59 CYS 3 98.870
+60 1 A 60 VAL 3 98.820
+61 1 A 61 ASP 3 98.640
+62 1 A 62 ARG 3 98.700
+63 1 A 63 PHE 3 98.670
+64 1 A 64 ILE 3 98.170
+65 1 A 65 ASP 3 98.310
+66 1 A 66 THR 3 98.600
+67 1 A 67 THR 3 97.830
+68 1 A 68 LEU 3 97.240
+69 1 A 69 ALA 3 98.280
+70 1 A 70 ILE 3 98.290
+71 1 A 71 THR 3 97.330
+72 1 A 72 SER 3 96.650
+73 1 A 73 ARG 3 97.250
+74 1 A 74 PHE 3 96.810
+75 1 A 75 ALA 3 96.090
+76 1 A 76 GLN 3 95.320
+77 1 A 77 ILE 3 95.480
+78 1 A 78 VAL 3 94.860
+79 1 A 79 GLN 3 92.950
+80 1 A 80 LYS 3 92.430
+81 1 A 81 GLY 3 81.840
+82 1 A 82 GLY 3 76.220
+83 1 A 83 GLN 3 60.350
+84 1 B 1 MET 3 28.570
+85 1 B 2 GLU 3 35.420
+86 1 B 3 GLY 3 37.540
+87 1 B 4 GLY 3 40.330
+88 1 B 5 PHE 3 44.330
+89 1 B 6 GLY 3 39.780
+90 1 B 7 SER 3 40.860
+91 1 B 8 ASP 3 41.260
+92 1 B 9 PHE 3 41.450
+93 1 B 10 GLY 3 36.360
+94 1 B 11 GLY 3 39.730
+95 1 B 12 SER 3 40.230
+96 1 B 13 GLY 3 39.140
+97 1 B 14 SER 3 42.150
+98 1 B 15 GLY 3 44.560
+99 1 B 16 LYS 3 51.090
+100 1 B 17 LEU 3 57.770
+101 1 B 18 ASP 3 71.200
+102 1 B 19 PRO 3 72.530
+103 1 B 20 GLY 3 73.420
+104 1 B 21 LEU 3 80.450
+105 1 B 22 ILE 3 78.020
+106 1 B 23 MET 3 80.760
+107 1 B 24 GLU 3 84.620
+108 1 B 25 GLN 3 86.920
+109 1 B 26 VAL 3 84.860
+110 1 B 27 LYS 3 85.840
+111 1 B 28 VAL 3 90.490
+112 1 B 29 GLN 3 91.260
+113 1 B 30 ILE 3 89.280
+114 1 B 31 ALA 3 90.490
+115 1 B 32 VAL 3 93.810
+116 1 B 33 ALA 3 92.720
+117 1 B 34 ASN 3 91.960
+118 1 B 35 ALA 3 93.580
+119 1 B 36 GLN 3 96.350
+120 1 B 37 GLU 3 95.410
+121 1 B 38 LEU 3 95.780
+122 1 B 39 LEU 3 97.330
+123 1 B 40 GLN 3 97.680
+124 1 B 41 ARG 3 97.380
+125 1 B 42 MET 3 97.420
+126 1 B 43 THR 3 97.960
+127 1 B 44 ASP 3 97.570
+128 1 B 45 LYS 3 97.670
+129 1 B 46 CYS 3 98.150
+130 1 B 47 PHE 3 97.410
+131 1 B 48 ARG 3 95.860
+132 1 B 49 LYS 3 96.460
+133 1 B 50 CYS 3 97.140
+134 1 B 51 ILE 3 97.220
+135 1 B 52 GLY 3 91.980
+136 1 B 53 LYS 3 92.740
+137 1 B 54 PRO 3 89.430
+138 1 B 55 GLY 3 91.020
+139 1 B 56 GLY 3 91.790
+140 1 B 57 SER 3 95.360
+141 1 B 58 LEU 3 96.200
+142 1 B 59 ASP 3 95.290
+143 1 B 60 ASN 3 96.520
+144 1 B 61 SER 3 95.400
+145 1 B 62 GLU 3 96.500
+146 1 B 63 GLN 3 97.020
+147 1 B 64 LYS 3 96.890
+148 1 B 65 CYS 3 97.250
+149 1 B 66 ILE 3 97.770
+150 1 B 67 ALA 3 97.370
+151 1 B 68 MET 3 98.070
+152 1 B 69 CYS 3 98.190
+153 1 B 70 MET 3 98.200
+154 1 B 71 ASP 3 97.970
+155 1 B 72 ARG 3 98.190
+156 1 B 73 TYR 3 98.090
+157 1 B 74 MET 3 97.870
+158 1 B 75 ASP 3 98.360
+159 1 B 76 ALA 3 98.620
+160 1 B 77 TRP 3 98.430
+161 1 B 78 ASN 3 98.360
+162 1 B 79 THR 3 98.810
+163 1 B 80 VAL 3 98.820
+164 1 B 81 SER 3 98.610
+165 1 B 82 ARG 3 98.640
+166 1 B 83 ALA 3 98.820
+167 1 B 84 TYR 3 98.570
+168 1 B 85 ASN 3 98.260
+169 1 B 86 SER 3 97.820
+170 1 B 87 ARG 3 97.700
+171 1 B 88 LEU 3 96.350
+172 1 B 89 GLN 3 96.080
+173 1 B 90 ARG 3 94.920
+174 1 B 91 GLU 3 91.570
+175 1 B 92 ARG 3 91.860
+176 1 B 93 ALA 3 91.740
+177 1 B 94 ASN 3 87.240
+178 1 B 95 MET 3 74.650
+#
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