diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index dad656011eaf26eae25f025ddcf9b9f6254b6e66..35d978d02d3836d420e2f2b09c2f925e867918cb 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -25,21 +25,21 @@ test:centos7.3:
     - ln -s /export/soft/modules/centos7/generic/all /scicore/soft/modules
     - source /export/soft/lua_lmod/centos7/lmod/lmod/init/bash
     - module use /scicore/soft/modules/all
-    - module load foss/2018b
-    - module load CMake/3.12.1-GCCcore-7.3.0
-    - module load Python/3.6.6-foss-2018b
-    - module load Eigen/3.3.1
-    - module load Boost/1.68.0-foss-2018b-Python-3.6.6
-    - module load LibTIFF/.4.0.9-GCCcore-7.3.0
-    - module load libpng/.1.6.34-GCCcore-7.3.0
-    - module load HH-suite/3.2.0-foss-2018b-Boost-1.68.0-Python-3.6.6
-    - module load Perl/5.28.0-GCCcore-7.3.0
-    - module load OpenMM/7.1.1-foss-2018b-Python-3.6.6
-    - module load SQLite/3.24.0-GCCcore-7.3.0
-    - module load dssp/2.2.1-foss-2018b-Boost-1.68.0-Python-3.6.6 
+    - module load foss/2021a
+    - module load CMake/3.23.1-GCCcore-10.3.0
+    - module load Python/3.9.5-GCCcore-10.3.0
+    - module load Eigen/3.4.0-GCCcore-10.3.0
+    - module load Boost.Python/1.76.0-GCC-10.3.0
+    - module load LibTIFF/.4.2.0-GCCcore-10.3.0
+    - module load libpng/.1.6.37-GCCcore-10.3.0
+    - module load HH-suite/3.2.0-gompi-2021a
+    - module load Perl/5.32.1-GCCcore-10.3.0
+    - module load OpenMM/7.7.0-foss-2021a
+    - module load SQLite/3.35.4-GCCcore-10.3.0
+    - module load dssp/2.2.1-foss-2021a
     - module load msms/2.6.1-linux-x86_64 
-    - module load ClustalW2/2.1-foss-2018b
-    - module load networkx/2.5.1-foss-2018b-Python-3.6.6
+    - module load ClustalW2/2.1-foss-2021a
+    - module load networkx/2.5.1-foss-2021a
     - echo "... done running centos7.3 'before_script'."
   script:
   - echo "Testing on CentOS 7..."
@@ -54,7 +54,6 @@ test:centos7.3:
              -DENABLE_INFO=OFF
              -DENABLE_GFX=OFF
              -DENABLE_GUI=OFF
-             -DUSE_NUMPY=1
              -DUSE_RPATH=1
              -DPython_ROOT_DIR=$EBROOTPYTHON
              -DEIGEN3_INCLUDE_DIR=$EBROOTEIGEN/include
diff --git a/CHANGELOG.txt b/CHANGELOG.txt
index db56f26f6629552e82d8cfe282fa09b1e119a2b2..7fa72744ab8b0779c24e9f1a12418f72c903e4c8 100644
--- a/CHANGELOG.txt
+++ b/CHANGELOG.txt
@@ -1,9 +1,26 @@
+Changes in Release 2.7.0
+--------------------------------------------------------------------------------
+
+ * mmCIF writing support.
+ * Added a SaveSDF function (avoids having to use SaveEntity to save an SDF
+   file).
+ * Support for reading EM resolution from mmCIF files in MMCifInfo.
+ * Chemical components marked as obsoleted or reserved (which will never be
+   used in the PDB, namely DRG, INH, LIG and the range 01 - 99) can now be
+   optionally excluded from the compound library (see the -o and -r arguments
+   to the chemdict_tool).
+ * The number of symmetries explored in the ligand scoring can now be limited
+   with the max_symmetries argument. Compounds with too many symmetries will
+   be treated like they are not matching, and reported as unassigned with the
+   new 'symmetries' reason. This allows avoiding extremely long execution
+   times with some highly symmetrical ligands.
+ * Several bug fixes and improvements.
+
 Changes in Release 2.6.1
 --------------------------------------------------------------------------------
 
  * Bugfix in DockQ computation when using ost.mol.scoring
 
-
 Changes in Release 2.6.0
 --------------------------------------------------------------------------------
 
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 7a659871bf319f7f99ed8ddcbce1d581f191bb9f..9fd6b1c0339e3108d6a60d346ec4b6b82bcdb2ff 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -14,8 +14,8 @@ cmake_policy(SET CMP0060 NEW)
 project(OpenStructure CXX C)
 set (CMAKE_EXPORT_COMPILE_COMMANDS 1)
 set (OST_VERSION_MAJOR 2)
-set (OST_VERSION_MINOR 6)
-set (OST_VERSION_PATCH 1)
+set (OST_VERSION_MINOR 7)
+set (OST_VERSION_PATCH 0)
 set (OST_VERSION_STRING ${OST_VERSION_MAJOR}.${OST_VERSION_MINOR}.${OST_VERSION_PATCH} )
 set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${PROJECT_SOURCE_DIR}/cmake_support)
 include(OST)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index 17a16f229ea6336d4ed4b304e0a17d4de67ac20d..bbeaf5a1d2f34e1eb4b14742fc0f2e06feba889f 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -8,23 +8,24 @@ Example: ost compare-ligand-structures \\
     --lddt-pli --rmsd
 
 Structures of polymer entities (proteins and nucleotides) can be given in PDB
-or mmCIF format. If the structure is given in mmCIF format, only the asymmetric
-unit (AU) is used for scoring.
+or mmCIF format.
 
 Ligands can be given as path to SDF files containing the ligand for both model
 (--model-ligands/-ml) and reference (--reference-ligands/-rl). If omitted,
 ligands will be detected in the model and reference structures. For structures
 given in mmCIF format, this is based on the annotation as "non polymer entity"
 (i.e. ligands in the _pdbx_entity_nonpoly mmCIF category) and works reliably.
-For structures given in PDB format, this is based on the HET records and is
-normally not what you want. You should always give ligands as SDF for
-structures in PDB format.
+For structures given in legacy PDB format, this is based on the HET records
+which is usually only set properly on files downloaded from the PDB (and even
+then, this is not always the case). This is normally not what you want. You
+should always give ligands as SDF for structures in legacy PDB format.
 
 Polymer/oligomeric ligands (saccharides, peptides, nucleotides) are not
 supported.
 
-Only minimal cleanup steps are performed (remove hydrogens, and for structures
-of polymers only, remove unknown atoms and cleanup element column).
+Only minimal cleanup steps are performed (remove hydrogens and deuteriums,
+and for structures of polymers only, remove unknown atoms and cleanup element
+column).
 
 Ligands in mmCIF and PDB files must comply with the PDB component dictionary
 definition, and have properly named residues and atoms, in order for
@@ -55,6 +56,7 @@ and "unassigned_reference_ligands".
 import argparse
 import json
 import os
+import sys
 import traceback
 
 import ost
@@ -115,18 +117,46 @@ def _ParseArgs():
         "--mdl-format",
         "--model-format",
         dest="model_format",
-        default="auto",
-        choices=["pdb", "mmcif", "cif"],
-        help=("Format of model file. Inferred from path if not given."))
+        required=False,
+        default=None,
+        choices=["pdb", "cif", "mmcif"],
+        help=("Format of model file. pdb reads pdb but also pdb.gz, same "
+              "applies to cif/mmcif. Inferred from filepath if not given."))
 
     parser.add_argument(
         "-rf",
         "--reference-format",
         "--ref-format",
         dest="reference_format",
-        default="auto",
-        choices=["pdb", "mmcif", "cif"],
-        help=("Format of reference file. Inferred from path if not given."))
+        required=False,
+        default=None,
+        choices=["pdb", "cif", "mmcif"],
+        help=("Format of reference file. pdb reads pdb but also pdb.gz, same "
+              "applies to cif/mmcif. Inferred from filepath if not given."))
+
+    parser.add_argument(
+        "-mb",
+        "--model-biounit",
+        dest="model_biounit",
+        required=False,
+        default=None,
+        type=str,
+        help=("Only has an effect if model is in mmcif format. By default, "
+              "the asymmetric unit (AU) is used for scoring. If there are "
+              "biounits defined in the mmcif file, you can specify the "
+              "ID (as a string) of the one which should be used."))
+
+    parser.add_argument(
+        "-rb",
+        "--reference-biounit",
+        dest="reference_biounit",
+        required=False,
+        default=None,
+        type=str,
+        help=("Only has an effect if reference is in mmcif format. By default, "
+              "the asymmetric unit (AU) is used for scoring. If there are "
+              "biounits defined in the mmcif file, you can specify the "
+              "ID (as a string) of the one which should be used."))
 
     parser.add_argument(
         "-ft",
@@ -266,16 +296,20 @@ def _ParseArgs():
     return parser.parse_args()
 
 
-def _LoadStructure(structure_path, format="auto", fault_tolerant=False):
-    """Read OST entity either from mmCIF or PDB.
+def _CheckCompoundLib():
+    clib = ost.conop.GetDefaultLib()
+    if not clib:
+        ost.LogError("A compound library is required for this action. "
+                     "Please refer to the OpenStructure website: "
+                     "https://openstructure.org/docs/conop/compoundlib/.")
+        raise RuntimeError("No compound library found")
 
-    The returned structure has structure_path attached as structure name
-    """
 
-    if not os.path.exists(structure_path):
-        raise Exception(f"file not found: {structure_path}")
+def _GetStructureFormat(structure_path, sformat=None):
+    """Get the structure format and return it as "pdb" or "mmcif".
+    """
 
-    if format == "auto":
+    if sformat is None:
         # Determine file format from suffix.
         ext = structure_path.split(".")
         if ext[-1] == "gz":
@@ -283,26 +317,51 @@ def _LoadStructure(structure_path, format="auto", fault_tolerant=False):
         if len(ext) <= 1:
             raise Exception(f"Could not determine format of file "
                             f"{structure_path}.")
-        format = ext[-1].lower()
+        sformat = ext[-1].lower()
+    if sformat in ["mmcif", "cif"]:
+        return "mmcif"
+    elif sformat == "pdb":
+        return sformat
+    else:
+        raise Exception(f"Unknown/unsupported file format found for "
+                        f"file {structure_path}.")
 
+
+def _LoadStructure(structure_path, sformat, fault_tolerant, bu_id):
+    """Read OST entity either from mmCIF or PDB.
+
+    The returned structure has structure_path attached as structure name
+    """
+
+    # increase loglevel, as we would pollute the info log with weird stuff
+    ost.PushVerbosityLevel(ost.LogLevel.Error)
     # Load the structure
-    if format in ["mmcif", "cif"]:
-        entity = io.LoadMMCIF(structure_path, fault_tolerant=fault_tolerant)
+    if sformat == "mmcif":
+        if bu_id is not None:
+            cif_entity, cif_seqres, cif_info = \
+            io.LoadMMCIF(structure_path, info=True, seqres=True,
+                         fault_tolerant=fault_tolerant)
+            for biounit in cif_info.biounits:
+                if biounit.id == bu_id:
+                    entity = ost.mol.alg.CreateBU(cif_entity, biounit)
+                    break
+            else:
+                raise RuntimeError(f"No biounit found with ID '{bu_id}'.")
+
+        else:
+            entity = io.LoadMMCIF(structure_path,
+                                  fault_tolerant = fault_tolerant)
         if len(entity.residues) == 0:
             raise Exception(f"No residues found in file: {structure_path}")
-    elif format == "pdb":
-        entity = io.LoadPDB(structure_path, fault_tolerant=fault_tolerant)
+    else:
+        entity = io.LoadPDB(structure_path, fault_tolerant = fault_tolerant)
         if len(entity.residues) == 0:
             raise Exception(f"No residues found in file: {structure_path}")
-    else:
-        raise Exception(f"Unknown/ unsupported file extension found for "
-                        f"file {structure_path}.")
 
-    # Remove hydrogens
-    cleaned_entity = ost.mol.CreateEntityFromView(entity.Select("ele != H"),
-                                                  include_exlusive_atoms=False)
-    cleaned_entity.SetName(structure_path)
-    return cleaned_entity
+    # restore old loglevel and return
+    ost.PopVerbosityLevel()
+    entity.SetName(structure_path)
+    return entity
 
 
 def _LoadLigands(ligands):
@@ -320,9 +379,24 @@ def _LoadLigand(file):
     """
     Load a single ligand from file names. Return an entity.
     """
-    ligand_ent = ost.io.LoadEntity(file, format="sdf")
-    ligand_view = ligand_ent.Select("ele != H")
-    return ost.mol.CreateEntityFromView(ligand_view, False)
+    return ost.io.LoadEntity(file, format="sdf")
+
+
+def _CleanupStructure(entity):
+    """Cleans up the structure.
+    Currently only removes hydrogens (and deuterium atoms).
+    """
+    return ost.mol.CreateEntityFromView(entity.Select(
+        "ele != H and ele != D"), include_exlusive_atoms=False)
+
+
+def _CleanupLigands(ligands):
+    """Clean up a list of structures.
+    """
+    if ligands is None:
+        return None
+    else:
+        return [_CleanupStructure(lig) for lig in ligands]
 
 
 def _Validate(structure, ligands, legend, fault_tolerant=False):
@@ -331,7 +405,8 @@ def _Validate(structure, ligands, legend, fault_tolerant=False):
     If fault_tolerant is True, only warns in case of problems. If False,
     raise them as ValueErrors.
 
-    At the moment this chiefly checks for ligands in polymers
+    At the moment this chiefly checks if ligands are in the structure and are
+    given explicitly at the same time.
     """
     if ligands is not None:
         for residue in structure.residues:
@@ -514,34 +589,53 @@ def _Main():
 
     args = _ParseArgs()
     ost.PushVerbosityLevel(args.verbosity)
+    if args.verbosity < 4:
+        sys.tracebacklimit = 0
+    _CheckCompoundLib()
     try:
         # Load structures
+        reference_format = _GetStructureFormat(args.reference,
+                                               sformat=args.reference_format)
         reference = _LoadStructure(args.reference,
-                                   format=args.reference_format,
+                                   sformat=reference_format,
+                                   bu_id=args.reference_biounit,
                                    fault_tolerant = args.fault_tolerant)
-        model = _LoadStructure(args.model, format=args.model_format,
+        model_format = _GetStructureFormat(args.model,
+                                           sformat=args.model_format)
+        model = _LoadStructure(args.model,
+                               sformat=model_format,
+                               bu_id=args.model_biounit,
                                fault_tolerant = args.fault_tolerant)
 
         # Load ligands
         model_ligands = _LoadLigands(args.model_ligands)
         reference_ligands = _LoadLigands(args.reference_ligands)
 
+        # Cleanup
+        cleaned_reference = _CleanupStructure(reference)
+        cleaned_model = _CleanupStructure(model)
+        cleaned_reference_ligands = _CleanupLigands(reference_ligands)
+        cleaned_model_ligands = _CleanupLigands(model_ligands)
+
         # Validate
-        _Validate(model, model_ligands, "model",
+        _Validate(cleaned_model, cleaned_model_ligands, "model",
                   fault_tolerant = args.fault_tolerant)
-        _Validate(reference, reference_ligands, "reference",
+        _Validate(cleaned_reference, cleaned_reference_ligands, "reference",
                   fault_tolerant = args.fault_tolerant)
 
-        out = _Process(model, model_ligands, reference, reference_ligands, args)
+        out = _Process(cleaned_model, cleaned_model_ligands,
+                       cleaned_reference, cleaned_reference_ligands,
+                       args)
 
         out["status"] = "SUCCESS"
         with open(args.output, 'w') as fh:
             json.dump(out, fh, indent=4, sort_keys=False)
 
-    except Exception:
+    except Exception as exc:
         out = dict()
         out["status"] = "FAILURE"
-        out["traceback"] = traceback.format_exc()
+        out["traceback"] = traceback.format_exc(limit=1000)
+        out["exception"] = " ".join(traceback.format_exception_only(exc))
         with open(args.output, 'w') as fh:
             json.dump(out, fh, indent=4, sort_keys=False)
         raise
diff --git a/actions/ost-compare-structures b/actions/ost-compare-structures
index fbae451dcb0dcaf34f906674b84d22c3063ad67a..bbff630090e4ed7fa0484099917712ac6aa8b6dc 100644
--- a/actions/ost-compare-structures
+++ b/actions/ost-compare-structures
@@ -57,6 +57,8 @@ results:
  * "cad_exec"
  * "usalign_exec"
  * "lddt_no_stereochecks"
+ * "min_pep_length"
+ * "min_nuc_length"
 
 The pairwise sequence alignments are computed with Needleman-Wunsch using
 BLOSUM62 (NUC44 for nucleotides). Many benchmarking scenarios preprocess the
@@ -78,10 +80,11 @@ ost compare-structures -m model.pdb -r reference.cif -c A:B B:A
 import argparse
 import os
 import json
-import time
 import sys
 import traceback
+import math
 
+import ost
 from ost import io
 from ost.mol.alg import scoring
 
@@ -139,11 +142,11 @@ def _ParseArgs():
         dest="model_biounit",
         required=False,
         default=None,
-        type=int,
+        type=str,
         help=("Only has an effect if model is in mmcif format. By default, "
               "the asymmetric unit (AU) is used for scoring. If there are "
               "biounits defined in the mmcif file, you can specify the "
-              "(0-based) index of the one which should be used."))
+              "ID (as a string) of the one which should be used."))
 
     parser.add_argument(
         "-rb",
@@ -151,11 +154,11 @@ def _ParseArgs():
         dest="reference_biounit",
         required=False,
         default=None,
-        type=int,
+        type=str,
         help=("Only has an effect if reference is in mmcif format. By default, "
               "the asymmetric unit (AU) is used for scoring. If there are "
               "biounits defined in the mmcif file, you can specify the "
-              "(0-based) index of the one which should be used."))
+              "ID (as a string) of the one which should be used."))
 
     parser.add_argument(
         "-rna",
@@ -183,17 +186,17 @@ def _ParseArgs():
         dest="dump_structures",
         default=False,
         action="store_true",
-        help=("Dump cleaned structures used to calculate all the scores as "
-              "PDB files using specified suffix. Files will be dumped to the "
-              "same location as original files."))
+        help=("Dump cleaned structures used to calculate all the scores as PDB"
+              " or mmCIF files using specified suffix. Files will be dumped to"
+              " the same location and in the same format as original files."))
 
     parser.add_argument(
         "-ds",
         "--dump-suffix",
         dest="dump_suffix",
-        default=".compare.structures.pdb",
+        default="_compare_structures",
         help=("Use this suffix to dump structures.\n"
-              "Defaults to .compare.structures.pdb."))
+              "Defaults to _compare_structures"))
 
     parser.add_argument(
         "-ft",
@@ -491,60 +494,68 @@ def _ParseArgs():
         action="store_true",
         help=("Dump additional info on model and reference residues that occur "
               "in pepnuc alignments."))
+    
+    parser.add_argument(
+        "--min-pep-length",
+        dest="min_pep_length",
+        default = 6,
+        type=int,
+        help=("Relevant parameter if short peptides are involved in scoring."
+              "Minimum peptide length for a chain in the target structure to "
+              "be considered in chain mapping. The chain mapping algorithm "
+              "first performs an all vs. all pairwise sequence alignment to "
+              "identify \"equal\" chains within the target structure. We go "
+              "for simple sequence identity there. Short sequences can be "
+              "problematic as they may produce high sequence identity "
+              "alignments by pure chance.")
+    )
+
+    parser.add_argument(
+        "--min-nuc-length",
+        dest="min_nuc_length",
+        default = 4,
+        type=int,
+        help=("Relevant parameter if short nucleotides are involved in scoring."
+              "Minimum nucleotide length for a chain in the target structure to "
+              "be considered in chain mapping. The chain mapping algorithm "
+              "first performs an all vs. all pairwise sequence alignment to "
+              "identify \"equal\" chains within the target structure. We go "
+              "for simple sequence identity there. Short sequences can be "
+              "problematic as they may produce high sequence identity "
+              "alignments by pure chance.")
+    )
  
     return parser.parse_args()
 
+def _CheckCompoundLib():
+    clib = ost.conop.GetDefaultLib()
+    if not clib:
+        ost.LogError("A compound library is required for this action. "
+                     "Please refer to the OpenStructure website: "
+                     "https://openstructure.org/docs/conop/compoundlib/.")
+        sys.tracebacklimit = 0
+        raise RuntimeError("No compound library found")
+
 def _RoundOrNone(num, decimals = 3):
     """ Helper to create valid JSON output
     """
-    if num is None:
+    if num is None or math.isnan(num) or math.isinf(num):
         return None
     return round(num, decimals)
 
-def _Rename(ent):
-    """Revert chain names to original names.
-
-    PDBize assigns chain name in order A,B,C,D... which does not allow to infer
-    the original chain name. We do a renaming here:
-    if there are two chains mapping to chain A the resulting
-    chain names will be: A and A2.
+def _AddSuffix(filename, dump_suffix):
+    """Add dump_suffix to the file name.
     """
-    new_chain_names = list()
-    chain_indices = list() # the chains where we actually change the name
-    suffix_indices = dict() # keep track of whats the current suffix index
-                            # for each original chain name
-
-    for ch_idx, ch in enumerate(ent.chains):
-        if not ch.HasProp("original_name"):
-            # pdbize doesnt set this property for chain names in ['_', '-']
-            continue
-        original_name = ch.GetStringProp("original_name")
-        if original_name in new_chain_names:
-            new_name = original_name + str(suffix_indices[original_name])
-            new_chain_names.append(new_name)
-            suffix_indices[original_name] = suffix_indices[original_name] + 1
-        else:
-            new_chain_names.append(original_name)
-            suffix_indices[original_name] = 2
-        chain_indices.append(ch_idx)
-    editor = ent.EditXCS()
-    # rename to nonsense to avoid clashing chain names
-    for ch_idx in chain_indices:
-        editor.RenameChain(ent.chains[ch_idx], ent.chains[ch_idx].name+"_yolo")
-    # and do final renaming
-    for new_name, ch_idx in zip(new_chain_names, chain_indices):
-        editor.RenameChain(ent.chains[ch_idx], new_name)
-
-def _LoadStructure(structure_path, sformat=None, fault_tolerant=False,
-                   bu_idx=None):
-    """Read OST entity either from mmCIF or PDB.
-
-    The returned structure has structure_path attached as structure name
+    root, ext = os.path.splitext(filename)
+    if ext == ".gz":
+        root, ext2 = os.path.splitext(root)
+        ext = ext2 + ext
+    return root + dump_suffix + ext
+
+def _GetStructureFormat(structure_path, sformat=None):
+    """Get the structure format and return it as "pdb" or "mmcif".
     """
 
-    if not os.path.exists(structure_path):
-        raise Exception(f"file not found: {structure_path}")
-
     if sformat is None:
         # Determine file format from suffix.
         ext = structure_path.split(".")
@@ -554,41 +565,55 @@ def _LoadStructure(structure_path, sformat=None, fault_tolerant=False,
             raise Exception(f"Could not determine format of file "
                             f"{structure_path}.")
         sformat = ext[-1].lower()
+    if sformat in ["mmcif", "cif"]:
+        return "mmcif"
+    elif sformat == "pdb":
+        return sformat
+    else:
+        raise Exception(f"Unknown/unsupported file format found for "
+                        f"file {structure_path}.")
+
+def _LoadStructure(structure_path, sformat, fault_tolerant, bu_id):
+    """Read OST entity either from mmCIF or PDB.
+
+    The returned structure has structure_path attached as structure name
+    """
 
     # increase loglevel, as we would pollute the info log with weird stuff
     ost.PushVerbosityLevel(ost.LogLevel.Error)
     # Load the structure
-    if sformat in ["mmcif", "cif"]:
-        if bu_idx is not None:
+    if sformat == "mmcif":
+        if bu_id is not None:
             cif_entity, cif_seqres, cif_info = \
             io.LoadMMCIF(structure_path, info=True, seqres=True,
                          fault_tolerant=fault_tolerant)
-            if bu_idx >= len(cif_info.biounits):
-                raise RuntimeError(f"Invalid biounit index - requested {bu_idx} "
-                                   f"must be < {len(cif_info.biounits)}.")
-            biounit = cif_info.biounits[bu_idx]
-            entity = biounit.PDBize(cif_entity, min_polymer_size=0)
-            if not entity.IsValid():
-                raise IOError(
-                    "Provided file does not contain valid entity.")
-            _Rename(entity)
+            for biounit in cif_info.biounits:
+                if biounit.id == bu_id:
+                    entity = ost.mol.alg.CreateBU(cif_entity, biounit)
+                    break
+            else:
+                raise RuntimeError(f"No biounit found with ID '{bu_id}'.")
         else:
             entity = io.LoadMMCIF(structure_path,
                                   fault_tolerant = fault_tolerant)
         if len(entity.residues) == 0:
             raise Exception(f"No residues found in file: {structure_path}")
-    elif sformat == "pdb":
+    else:
         entity = io.LoadPDB(structure_path, fault_tolerant = fault_tolerant)
         if len(entity.residues) == 0:
             raise Exception(f"No residues found in file: {structure_path}")
-    else:
-        raise Exception(f"Unknown/ unsupported file extension found for "
-                        f"file {structure_path}.")
+
     # restore old loglevel and return
     ost.PopVerbosityLevel()
     entity.SetName(structure_path)
     return entity
 
+def _DumpStructure(entity, structure_path, sformat):
+    if sformat == "mmcif":
+        io.SaveMMCIF(entity, structure_path)
+    else:
+        io.SavePDB(entity, structure_path)
+
 def _AlnToFastaStr(aln):
     """ Returns alignment as fasta formatted string
     """
@@ -681,7 +706,7 @@ def _GetAlignedResidues(aln):
                                  "reference": ref_dct})
     return aligned_residues
 
-def _Process(model, reference, args):
+def _Process(model, reference, args, model_format, reference_format):
 
     mapping = None
     if args.chain_mapping is not None:
@@ -694,7 +719,9 @@ def _Process(model, reference, args):
                             usalign_exec = args.usalign_exec,
                             lddt_no_stereochecks = args.lddt_no_stereochecks,
                             n_max_naive = args.n_max_naive,
-                            oum = args.oum)
+                            oum = args.oum,
+                            min_pep_length = args.min_pep_length,
+                            min_nuc_length = args.min_nuc_length)
 
     ir = _GetInconsistentResidues(scorer.aln)
     if len(ir) > 0 and args.enforce_consistency:
@@ -787,6 +814,7 @@ def _Process(model, reference, args):
         out["dockq_interfaces"] = scorer.dockq_interfaces 
         out["dockq"] = [_RoundOrNone(x) for x in scorer.dockq_scores]
         out["fnat"] = [_RoundOrNone(x) for x in scorer.fnat]
+        out["fnonnat"] = [_RoundOrNone(x) for x in scorer.fnonnat]
         out["irmsd"] = [_RoundOrNone(x) for x in scorer.irmsd]
         out["lrmsd"] = [_RoundOrNone(x) for x in scorer.lrmsd]
         out["nnat"] = scorer.nnat
@@ -819,50 +847,39 @@ def _Process(model, reference, args):
         out["usalign_mapping"] = scorer.usalign_mapping
 
     if args.dump_structures:
-        try:
-            io.SavePDB(scorer.model, model.GetName() + args.dump_suffix)
-        except Exception as e:
-            if "single-letter" in str(e) and args.model_biounit is not None:
-                raise RuntimeError("Failed to dump processed model. PDB "
-                                   "format only supports single character "
-                                   "chain names. This is likely the result of "
-                                   "chain renaming when constructing a user "
-                                   "specified biounit. Dumping structures "
-                                   "fails in this case.")
-            else:
-                raise
-        try:
-            io.SavePDB(scorer.target, reference.GetName() + args.dump_suffix)
-        except Exception as e:
-            if "single-letter" in str(e) and args.reference_biounit is not None:
-                raise RuntimeError("Failed to dump processed reference. PDB "
-                                   "format only supports single character "
-                                   "chain names. This is likely the result of "
-                                   "chain renaming when constructing a user "
-                                   "specified biounit. Dumping structures "
-                                   "fails in this case.")
-            else:
-                raise
+        # Dump model
+        model_dump_filename = _AddSuffix(model.GetName(), args.dump_suffix)
+        _DumpStructure(model, model_dump_filename, model_format)
+        # Dump reference
+        reference_dump_filename = _AddSuffix(reference.GetName(), args.dump_suffix)
+        _DumpStructure(reference, reference_dump_filename, reference_format)
+
     return out
 
+
 def _Main():
 
     args = _ParseArgs()
+    _CheckCompoundLib()
     try:
         compute_cad = args.cad_score or args.local_cad_score
         if compute_cad and not args.residue_number_alignment:
             raise RuntimeError("Only support CAD score when residue numbers in "
                                "model and reference match. Use -rna flag if "
                                "this is the case.")
+        reference_format = _GetStructureFormat(args.reference,
+                                               sformat=args.reference_format)
         reference = _LoadStructure(args.reference,
-                                   sformat=args.reference_format,
-                                   bu_idx=args.reference_biounit,
+                                   sformat=reference_format,
+                                   bu_id=args.reference_biounit,
                                    fault_tolerant = args.fault_tolerant)
+        model_format = _GetStructureFormat(args.model,
+                                           sformat=args.model_format)
         model = _LoadStructure(args.model,
-                               sformat=args.model_format,
-                               bu_idx=args.model_biounit,
+                               sformat=model_format,
+                               bu_id=args.model_biounit,
                                fault_tolerant = args.fault_tolerant)
-        out = _Process(model, reference, args)
+        out = _Process(model, reference, args, model_format, reference_format)
 
         # append input arguments
         out["model"] = args.model
@@ -875,13 +892,16 @@ def _Main():
         out["cad_exec"] = args.cad_exec
         out["usalign_exec"] = args.usalign_exec
         out["lddt_no_stereochecks"] = args.lddt_no_stereochecks
+        out["min_pep_length"] = args.min_pep_length
+        out["min_nuc_length"] = args.min_nuc_length
         out["status"] = "SUCCESS"
         with open(args.output, 'w') as fh:
             json.dump(out, fh, indent=4, sort_keys=False)
-    except:
+    except Exception as exc:
         out = dict()
         out["status"] = "FAILURE"
         out["traceback"] = traceback.format_exc()
+        out["exception"] = " ".join(traceback.format_exception_only(exc))
         with open(args.output, 'w') as fh:
             json.dump(out, fh, indent=4, sort_keys=False)
         raise
diff --git a/build_configs/buildconfig_bc2 b/build_configs/buildconfig_bc2
index ba34013b3efee3bb9bb1859d598c72de14695a09..42476e88d17cc958a21279c71cbb1e2e2f6a8318 100644
--- a/build_configs/buildconfig_bc2
+++ b/build_configs/buildconfig_bc2
@@ -1,8 +1,8 @@
-set(FFTW_INCLUDE_PATH "/scicore/soft/apps/FFTW/3.3.8-gompi-2018b/include/" CACHE PATH "")
-set(FFTW_LIBRARY "/scicore/soft/apps/FFTW/3.3.8-gompi-2018b/lib/libfftw3f.a"  CACHE PATH "")
-set(Python_ROOT_DIR "/scicore/soft/apps/Python/3.6.6-foss-2018"  CACHE PATH "")
-set(EIGEN3_INCLUDE_DIR "/scicore/soft/apps/Eigen/3.3.1/include/Eigen" CACHE PATH "")
-set(BOOST_ROOT "/scicore/soft/apps/Boost/1.68.0-foss-2018b-Python-3.6.6"  CACHE PATH "")
+set(FFTW_INCLUDE_PATH "/scicore/soft/apps/FFTW/3.3.9-gompi-2021a/include/" CACHE PATH "")
+set(FFTW_LIBRARY "/scicore/soft/apps/FFTW/3.3.9-gompi-2021a/lib/libfftw3f.a"  CACHE PATH "")
+set(Python_ROOT_DIR "/scicore/soft/apps/Python/3.3.9-gompi-2021a"  CACHE PATH "")
+set(EIGEN3_INCLUDE_DIR "/scicore/soft/apps/Eigen/3.4.0-GCCcore-10.3.0/include/Eigen" CACHE PATH "")
+set(BOOST_ROOT "/scicore/soft/apps/Boost/1.76.0-GCC-10.3.0"  CACHE PATH "")
 set(QT_QMAKE_EXECUTABLE "/usr/bin/qmake-qt5" CACHE PATH "")
-set(COMPOUND_LIB "/scicore/home/schwede/GROUP/OpenStructure/ChemLib/1.8/compounds.chemlib" CACHE PATH "")
+set(COMPOUND_LIB "/scicore/home/schwede/GROUP/OpenStructure/ChemLib/2.6/compounds.chemlib" CACHE PATH "")
 set (CMAKE_BUILD_TYPE "Release" CACHE PATH "")
diff --git a/doc/make.py b/doc/make.py
index 70bac2a58ca7b978cb9fe325b9b54563491edd8c..236a9bef93c47fed5cb0a478e4b20f84a0dc88e2 100644
--- a/doc/make.py
+++ b/doc/make.py
@@ -2,7 +2,6 @@
 
 import os, sys, re
 import shutil
-from ost import settings
 from optparse import OptionParser
 import subprocess
 from sphinx.application import Sphinx
@@ -68,7 +67,7 @@ def _CollectRstDocs(outdir, dirname, fnames):
         _CreateAndCopy(img_name, outdir)
 
 def ParseArgs():
-  parser = OptionParser("usage: ost make.py [options] ")
+  parser = OptionParser("usage: python make.py [options] ")
   parser.add_option("-l","--linkcheck", action="store_true", default=False, dest="linkcheck", help="validate all external links")
   parser.add_option("-b", "--build-html", action="store_true",
                     default=False, dest="html", help="build html documentation")
diff --git a/docker/Dockerfile b/docker/Dockerfile
index 4f7de8f9a7e3f0deb4d9b49d5c4e417b4c289049..075735de67f94fa7207ed4ff6bfd69377bdaa500 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -2,7 +2,7 @@ FROM ubuntu:22.04
 
 # ARGUMENTS
 ###########
-ARG OPENSTRUCTURE_VERSION="2.6.1"
+ARG OPENSTRUCTURE_VERSION="2.7.0"
 ARG SRC_FOLDER="/usr/local/src"
 ARG CPUS_FOR_MAKE=2
 ARG OPENMM_VERSION="7.7.0"
diff --git a/doxygen/Doxyfile b/doxygen/Doxyfile
index 1c694fd733c8f4f6a3cebe188166b1146a9e469a..975f35f25f08c24705f3766b68fa7fb30525b376 100644
--- a/doxygen/Doxyfile
+++ b/doxygen/Doxyfile
@@ -1,19 +1,131 @@
-# Doxyfile 1.5.7
+# Doxyfile 1.9.1
 
-# RUN in OST_ROOT with "doxygen doxygen/Doxyfile" (assumes compiled in build)
-# -> outout in doc/html
+# This file describes the settings to be used by the documentation system
+# doxygen (www.doxygen.org) for a project.
+#
+# All text after a double hash (##) is considered a comment and is placed in
+# front of the TAG it is preceding.
+#
+# All text after a single hash (#) is considered a comment and will be ignored.
+# The format is:
+# TAG = value [value, ...]
+# For lists, items can also be appended using:
+# TAG += value [value, ...]
+# Values that contain spaces should be placed between quotes (\" \").
 
 #---------------------------------------------------------------------------
 # Project related configuration options
 #---------------------------------------------------------------------------
+
+# This tag specifies the encoding used for all characters in the configuration
+# file that follow. The default is UTF-8 which is also the encoding used for all
+# text before the first occurrence of this tag. Doxygen uses libiconv (or the
+# iconv built into libc) for the transcoding. See
+# https://www.gnu.org/software/libiconv/ for the list of possible encodings.
+# The default value is: UTF-8.
+
 DOXYFILE_ENCODING      = UTF-8
+
+# The PROJECT_NAME tag is a single word (or a sequence of words surrounded by
+# double-quotes, unless you are using Doxywizard) that should identify the
+# project for which the documentation is generated. This name is used in the
+# title of most generated pages and in a few other places.
+# The default value is: My Project.
+
 PROJECT_NAME           = OpenStructure
-PROJECT_NUMBER         = 
+
+# The PROJECT_NUMBER tag can be used to enter a project or revision number. This
+# could be handy for archiving the generated documentation or if some version
+# control system is used.
+
+PROJECT_NUMBER         =
+
+# Using the PROJECT_BRIEF tag one can provide an optional one line description
+# for a project that appears at the top of each page and should give viewer a
+# quick idea about the purpose of the project. Keep the description short.
+
+PROJECT_BRIEF          =
+
+# With the PROJECT_LOGO tag one can specify a logo or an icon that is included
+# in the documentation. The maximum height of the logo should not exceed 55
+# pixels and the maximum width should not exceed 200 pixels. Doxygen will copy
+# the logo to the output directory.
+
+PROJECT_LOGO           =
+
+# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) path
+# into which the generated documentation will be written. If a relative path is
+# entered, it will be relative to the location where doxygen was started. If
+# left blank the current directory will be used.
+
 OUTPUT_DIRECTORY       = doc
+
+# If the CREATE_SUBDIRS tag is set to YES then doxygen will create 4096 sub-
+# directories (in 2 levels) under the output directory of each output format and
+# will distribute the generated files over these directories. Enabling this
+# option can be useful when feeding doxygen a huge amount of source files, where
+# putting all generated files in the same directory would otherwise causes
+# performance problems for the file system.
+# The default value is: NO.
+
 CREATE_SUBDIRS         = YES
+
+# If the ALLOW_UNICODE_NAMES tag is set to YES, doxygen will allow non-ASCII
+# characters to appear in the names of generated files. If set to NO, non-ASCII
+# characters will be escaped, for example _xE3_x81_x84 will be used for Unicode
+# U+3044.
+# The default value is: NO.
+
+ALLOW_UNICODE_NAMES    = NO
+
+# The OUTPUT_LANGUAGE tag is used to specify the language in which all
+# documentation generated by doxygen is written. Doxygen will use this
+# information to generate all constant output in the proper language.
+# Possible values are: Afrikaans, Arabic, Armenian, Brazilian, Catalan, Chinese,
+# Chinese-Traditional, Croatian, Czech, Danish, Dutch, English (United States),
+# Esperanto, Farsi (Persian), Finnish, French, German, Greek, Hungarian,
+# Indonesian, Italian, Japanese, Japanese-en (Japanese with English messages),
+# Korean, Korean-en (Korean with English messages), Latvian, Lithuanian,
+# Macedonian, Norwegian, Persian (Farsi), Polish, Portuguese, Romanian, Russian,
+# Serbian, Serbian-Cyrillic, Slovak, Slovene, Spanish, Swedish, Turkish,
+# Ukrainian and Vietnamese.
+# The default value is: English.
+
 OUTPUT_LANGUAGE        = English
+
+# The OUTPUT_TEXT_DIRECTION tag is used to specify the direction in which all
+# documentation generated by doxygen is written. Doxygen will use this
+# information to generate all generated output in the proper direction.
+# Possible values are: None, LTR, RTL and Context.
+# The default value is: None.
+
+OUTPUT_TEXT_DIRECTION  = None
+
+# If the BRIEF_MEMBER_DESC tag is set to YES, doxygen will include brief member
+# descriptions after the members that are listed in the file and class
+# documentation (similar to Javadoc). Set to NO to disable this.
+# The default value is: YES.
+
 BRIEF_MEMBER_DESC      = NO
+
+# If the REPEAT_BRIEF tag is set to YES, doxygen will prepend the brief
+# description of a member or function before the detailed description
+#
+# Note: If both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the
+# brief descriptions will be completely suppressed.
+# The default value is: YES.
+
 REPEAT_BRIEF           = YES
+
+# This tag implements a quasi-intelligent brief description abbreviator that is
+# used to form the text in various listings. Each string in this list, if found
+# as the leading text of the brief description, will be stripped from the text
+# and the result, after processing the whole list, is used as the annotated
+# text. Otherwise, the brief description is used as-is. If left blank, the
+# following values are used ($name is automatically replaced with the name of
+# the entity):The $name class, The $name widget, The $name file, is, provides,
+# specifies, contains, represents, a, an and the.
+
 ABBREVIATE_BRIEF       = "The $name class" \
                          "The $name widget" \
                          "The $name file" \
@@ -25,231 +137,2445 @@ ABBREVIATE_BRIEF       = "The $name class" \
                          a \
                          an \
                          the
+
+# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then
+# doxygen will generate a detailed section even if there is only a brief
+# description.
+# The default value is: NO.
+
 ALWAYS_DETAILED_SEC    = NO
+
+# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all
+# inherited members of a class in the documentation of that class as if those
+# members were ordinary class members. Constructors, destructors and assignment
+# operators of the base classes will not be shown.
+# The default value is: NO.
+
 INLINE_INHERITED_MEMB  = NO
+
+# If the FULL_PATH_NAMES tag is set to YES, doxygen will prepend the full path
+# before files name in the file list and in the header files. If set to NO the
+# shortest path that makes the file name unique will be used
+# The default value is: YES.
+
 FULL_PATH_NAMES        = YES
-STRIP_FROM_INC_PATH    = 
+
+# The STRIP_FROM_PATH tag can be used to strip a user-defined part of the path.
+# Stripping is only done if one of the specified strings matches the left-hand
+# part of the path. The tag can be used to show relative paths in the file list.
+# If left blank the directory from which doxygen is run is used as the path to
+# strip.
+#
+# Note that you can specify absolute paths here, but also relative paths, which
+# will be relative from the directory where doxygen is started.
+# This tag requires that the tag FULL_PATH_NAMES is set to YES.
+
+STRIP_FROM_PATH        =
+
+# The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of the
+# path mentioned in the documentation of a class, which tells the reader which
+# header file to include in order to use a class. If left blank only the name of
+# the header file containing the class definition is used. Otherwise one should
+# specify the list of include paths that are normally passed to the compiler
+# using the -I flag.
+
+STRIP_FROM_INC_PATH    =
+
+# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter (but
+# less readable) file names. This can be useful is your file systems doesn't
+# support long names like on DOS, Mac, or CD-ROM.
+# The default value is: NO.
+
 SHORT_NAMES            = NO
+
+# If the JAVADOC_AUTOBRIEF tag is set to YES then doxygen will interpret the
+# first line (until the first dot) of a Javadoc-style comment as the brief
+# description. If set to NO, the Javadoc-style will behave just like regular Qt-
+# style comments (thus requiring an explicit @brief command for a brief
+# description.)
+# The default value is: NO.
+
 JAVADOC_AUTOBRIEF      = NO
+
+# If the JAVADOC_BANNER tag is set to YES then doxygen will interpret a line
+# such as
+# /***************
+# as being the beginning of a Javadoc-style comment "banner". If set to NO, the
+# Javadoc-style will behave just like regular comments and it will not be
+# interpreted by doxygen.
+# The default value is: NO.
+
+JAVADOC_BANNER         = NO
+
+# If the QT_AUTOBRIEF tag is set to YES then doxygen will interpret the first
+# line (until the first dot) of a Qt-style comment as the brief description. If
+# set to NO, the Qt-style will behave just like regular Qt-style comments (thus
+# requiring an explicit \brief command for a brief description.)
+# The default value is: NO.
+
 QT_AUTOBRIEF           = NO
+
+# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make doxygen treat a
+# multi-line C++ special comment block (i.e. a block of //! or /// comments) as
+# a brief description. This used to be the default behavior. The new default is
+# to treat a multi-line C++ comment block as a detailed description. Set this
+# tag to YES if you prefer the old behavior instead.
+#
+# Note that setting this tag to YES also means that rational rose comments are
+# not recognized any more.
+# The default value is: NO.
+
 MULTILINE_CPP_IS_BRIEF = NO
+
+# By default Python docstrings are displayed as preformatted text and doxygen's
+# special commands cannot be used. By setting PYTHON_DOCSTRING to NO the
+# doxygen's special commands can be used and the contents of the docstring
+# documentation blocks is shown as doxygen documentation.
+# The default value is: YES.
+
+PYTHON_DOCSTRING       = YES
+
+# If the INHERIT_DOCS tag is set to YES then an undocumented member inherits the
+# documentation from any documented member that it re-implements.
+# The default value is: YES.
+
 INHERIT_DOCS           = YES
+
+# If the SEPARATE_MEMBER_PAGES tag is set to YES then doxygen will produce a new
+# page for each member. If set to NO, the documentation of a member will be part
+# of the file/class/namespace that contains it.
+# The default value is: NO.
+
 SEPARATE_MEMBER_PAGES  = NO
+
+# The TAB_SIZE tag can be used to set the number of spaces in a tab. Doxygen
+# uses this value to replace tabs by spaces in code fragments.
+# Minimum value: 1, maximum value: 16, default value: 4.
+
 TAB_SIZE               = 2
-ALIASES                = 
+
+# This tag can be used to specify a number of aliases that act as commands in
+# the documentation. An alias has the form:
+# name=value
+# For example adding
+# "sideeffect=@par Side Effects:\n"
+# will allow you to put the command \sideeffect (or @sideeffect) in the
+# documentation, which will result in a user-defined paragraph with heading
+# "Side Effects:". You can put \n's in the value part of an alias to insert
+# newlines (in the resulting output). You can put ^^ in the value part of an
+# alias to insert a newline as if a physical newline was in the original file.
+# When you need a literal { or } or , in the value part of an alias you have to
+# escape them by means of a backslash (\), this can lead to conflicts with the
+# commands \{ and \} for these it is advised to use the version @{ and @} or use
+# a double escape (\\{ and \\})
+
+ALIASES                =
+
+# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources
+# only. Doxygen will then generate output that is more tailored for C. For
+# instance, some of the names that are used will be different. The list of all
+# members will be omitted, etc.
+# The default value is: NO.
+
 OPTIMIZE_OUTPUT_FOR_C  = YES
+
+# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java or
+# Python sources only. Doxygen will then generate output that is more tailored
+# for that language. For instance, namespaces will be presented as packages,
+# qualified scopes will look different, etc.
+# The default value is: NO.
+
 OPTIMIZE_OUTPUT_JAVA   = NO
+
+# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran
+# sources. Doxygen will then generate output that is tailored for Fortran.
+# The default value is: NO.
+
 OPTIMIZE_FOR_FORTRAN   = NO
+
+# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL
+# sources. Doxygen will then generate output that is tailored for VHDL.
+# The default value is: NO.
+
 OPTIMIZE_OUTPUT_VHDL   = NO
+
+# Set the OPTIMIZE_OUTPUT_SLICE tag to YES if your project consists of Slice
+# sources only. Doxygen will then generate output that is more tailored for that
+# language. For instance, namespaces will be presented as modules, types will be
+# separated into more groups, etc.
+# The default value is: NO.
+
+OPTIMIZE_OUTPUT_SLICE  = NO
+
+# Doxygen selects the parser to use depending on the extension of the files it
+# parses. With this tag you can assign which parser to use for a given
+# extension. Doxygen has a built-in mapping, but you can override or extend it
+# using this tag. The format is ext=language, where ext is a file extension, and
+# language is one of the parsers supported by doxygen: IDL, Java, JavaScript,
+# Csharp (C#), C, C++, D, PHP, md (Markdown), Objective-C, Python, Slice, VHDL,
+# Fortran (fixed format Fortran: FortranFixed, free formatted Fortran:
+# FortranFree, unknown formatted Fortran: Fortran. In the later case the parser
+# tries to guess whether the code is fixed or free formatted code, this is the
+# default for Fortran type files). For instance to make doxygen treat .inc files
+# as Fortran files (default is PHP), and .f files as C (default is Fortran),
+# use: inc=Fortran f=C.
+#
+# Note: For files without extension you can use no_extension as a placeholder.
+#
+# Note that for custom extensions you also need to set FILE_PATTERNS otherwise
+# the files are not read by doxygen. When specifying no_extension you should add
+# * to the FILE_PATTERNS.
+#
+# Note see also the list of default file extension mappings.
+
+EXTENSION_MAPPING      =
+
+# If the MARKDOWN_SUPPORT tag is enabled then doxygen pre-processes all comments
+# according to the Markdown format, which allows for more readable
+# documentation. See https://daringfireball.net/projects/markdown/ for details.
+# The output of markdown processing is further processed by doxygen, so you can
+# mix doxygen, HTML, and XML commands with Markdown formatting. Disable only in
+# case of backward compatibilities issues.
+# The default value is: YES.
+
+MARKDOWN_SUPPORT       = YES
+
+# When the TOC_INCLUDE_HEADINGS tag is set to a non-zero value, all headings up
+# to that level are automatically included in the table of contents, even if
+# they do not have an id attribute.
+# Note: This feature currently applies only to Markdown headings.
+# Minimum value: 0, maximum value: 99, default value: 5.
+# This tag requires that the tag MARKDOWN_SUPPORT is set to YES.
+
+TOC_INCLUDE_HEADINGS   = 5
+
+# When enabled doxygen tries to link words that correspond to documented
+# classes, or namespaces to their corresponding documentation. Such a link can
+# be prevented in individual cases by putting a % sign in front of the word or
+# globally by setting AUTOLINK_SUPPORT to NO.
+# The default value is: YES.
+
+AUTOLINK_SUPPORT       = YES
+
+# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want
+# to include (a tag file for) the STL sources as input, then you should set this
+# tag to YES in order to let doxygen match functions declarations and
+# definitions whose arguments contain STL classes (e.g. func(std::string);
+# versus func(std::string) {}). This also make the inheritance and collaboration
+# diagrams that involve STL classes more complete and accurate.
+# The default value is: NO.
+
 BUILTIN_STL_SUPPORT    = NO
+
+# If you use Microsoft's C++/CLI language, you should set this option to YES to
+# enable parsing support.
+# The default value is: NO.
+
 CPP_CLI_SUPPORT        = NO
+
+# Set the SIP_SUPPORT tag to YES if your project consists of sip (see:
+# https://www.riverbankcomputing.com/software/sip/intro) sources only. Doxygen
+# will parse them like normal C++ but will assume all classes use public instead
+# of private inheritance when no explicit protection keyword is present.
+# The default value is: NO.
+
 SIP_SUPPORT            = NO
+
+# For Microsoft's IDL there are propget and propput attributes to indicate
+# getter and setter methods for a property. Setting this option to YES will make
+# doxygen to replace the get and set methods by a property in the documentation.
+# This will only work if the methods are indeed getting or setting a simple
+# type. If this is not the case, or you want to show the methods anyway, you
+# should set this option to NO.
+# The default value is: YES.
+
 IDL_PROPERTY_SUPPORT   = YES
+
+# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC
+# tag is set to YES then doxygen will reuse the documentation of the first
+# member in the group (if any) for the other members of the group. By default
+# all members of a group must be documented explicitly.
+# The default value is: NO.
+
 DISTRIBUTE_GROUP_DOC   = NO
+
+# If one adds a struct or class to a group and this option is enabled, then also
+# any nested class or struct is added to the same group. By default this option
+# is disabled and one has to add nested compounds explicitly via \ingroup.
+# The default value is: NO.
+
+GROUP_NESTED_COMPOUNDS = NO
+
+# Set the SUBGROUPING tag to YES to allow class member groups of the same type
+# (for instance a group of public functions) to be put as a subgroup of that
+# type (e.g. under the Public Functions section). Set it to NO to prevent
+# subgrouping. Alternatively, this can be done per class using the
+# \nosubgrouping command.
+# The default value is: YES.
+
 SUBGROUPING            = YES
+
+# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and unions
+# are shown inside the group in which they are included (e.g. using \ingroup)
+# instead of on a separate page (for HTML and Man pages) or section (for LaTeX
+# and RTF).
+#
+# Note that this feature does not work in combination with
+# SEPARATE_MEMBER_PAGES.
+# The default value is: NO.
+
+INLINE_GROUPED_CLASSES = NO
+
+# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and unions
+# with only public data fields or simple typedef fields will be shown inline in
+# the documentation of the scope in which they are defined (i.e. file,
+# namespace, or group documentation), provided this scope is documented. If set
+# to NO, structs, classes, and unions are shown on a separate page (for HTML and
+# Man pages) or section (for LaTeX and RTF).
+# The default value is: NO.
+
+INLINE_SIMPLE_STRUCTS  = NO
+
+# When TYPEDEF_HIDES_STRUCT tag is enabled, a typedef of a struct, union, or
+# enum is documented as struct, union, or enum with the name of the typedef. So
+# typedef struct TypeS {} TypeT, will appear in the documentation as a struct
+# with name TypeT. When disabled the typedef will appear as a member of a file,
+# namespace, or class. And the struct will be named TypeS. This can typically be
+# useful for C code in case the coding convention dictates that all compound
+# types are typedef'ed and only the typedef is referenced, never the tag name.
+# The default value is: NO.
+
 TYPEDEF_HIDES_STRUCT   = NO
+
+# The size of the symbol lookup cache can be set using LOOKUP_CACHE_SIZE. This
+# cache is used to resolve symbols given their name and scope. Since this can be
+# an expensive process and often the same symbol appears multiple times in the
+# code, doxygen keeps a cache of pre-resolved symbols. If the cache is too small
+# doxygen will become slower. If the cache is too large, memory is wasted. The
+# cache size is given by this formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range
+# is 0..9, the default is 0, corresponding to a cache size of 2^16=65536
+# symbols. At the end of a run doxygen will report the cache usage and suggest
+# the optimal cache size from a speed point of view.
+# Minimum value: 0, maximum value: 9, default value: 0.
+
+LOOKUP_CACHE_SIZE      = 0
+
+# The NUM_PROC_THREADS specifies the number threads doxygen is allowed to use
+# during processing. When set to 0 doxygen will based this on the number of
+# cores available in the system. You can set it explicitly to a value larger
+# than 0 to get more control over the balance between CPU load and processing
+# speed. At this moment only the input processing can be done using multiple
+# threads. Since this is still an experimental feature the default is set to 1,
+# which efficively disables parallel processing. Please report any issues you
+# encounter. Generating dot graphs in parallel is controlled by the
+# DOT_NUM_THREADS setting.
+# Minimum value: 0, maximum value: 32, default value: 1.
+
+NUM_PROC_THREADS       = 1
+
 #---------------------------------------------------------------------------
 # Build related configuration options
 #---------------------------------------------------------------------------
-EXTRACT_ALL            = YES 
+
+# If the EXTRACT_ALL tag is set to YES, doxygen will assume all entities in
+# documentation are documented, even if no documentation was available. Private
+# class members and static file members will be hidden unless the
+# EXTRACT_PRIVATE respectively EXTRACT_STATIC tags are set to YES.
+# Note: This will also disable the warnings about undocumented members that are
+# normally produced when WARNINGS is set to YES.
+# The default value is: NO.
+
+EXTRACT_ALL            = YES
+
+# If the EXTRACT_PRIVATE tag is set to YES, all private members of a class will
+# be included in the documentation.
+# The default value is: NO.
+
 EXTRACT_PRIVATE        = NO
+
+# If the EXTRACT_PRIV_VIRTUAL tag is set to YES, documented private virtual
+# methods of a class will be included in the documentation.
+# The default value is: NO.
+
+EXTRACT_PRIV_VIRTUAL   = NO
+
+# If the EXTRACT_PACKAGE tag is set to YES, all members with package or internal
+# scope will be included in the documentation.
+# The default value is: NO.
+
+EXTRACT_PACKAGE        = NO
+
+# If the EXTRACT_STATIC tag is set to YES, all static members of a file will be
+# included in the documentation.
+# The default value is: NO.
+
 EXTRACT_STATIC         = YES
+
+# If the EXTRACT_LOCAL_CLASSES tag is set to YES, classes (and structs) defined
+# locally in source files will be included in the documentation. If set to NO,
+# only classes defined in header files are included. Does not have any effect
+# for Java sources.
+# The default value is: YES.
+
 EXTRACT_LOCAL_CLASSES  = YES
+
+# This flag is only useful for Objective-C code. If set to YES, local methods,
+# which are defined in the implementation section but not in the interface are
+# included in the documentation. If set to NO, only methods in the interface are
+# included.
+# The default value is: NO.
+
 EXTRACT_LOCAL_METHODS  = NO
+
+# If this flag is set to YES, the members of anonymous namespaces will be
+# extracted and appear in the documentation as a namespace called
+# 'anonymous_namespace{file}', where file will be replaced with the base name of
+# the file that contains the anonymous namespace. By default anonymous namespace
+# are hidden.
+# The default value is: NO.
+
 EXTRACT_ANON_NSPACES   = NO
+
+# If this flag is set to YES, the name of an unnamed parameter in a declaration
+# will be determined by the corresponding definition. By default unnamed
+# parameters remain unnamed in the output.
+# The default value is: YES.
+
+RESOLVE_UNNAMED_PARAMS = YES
+
+# If the HIDE_UNDOC_MEMBERS tag is set to YES, doxygen will hide all
+# undocumented members inside documented classes or files. If set to NO these
+# members will be included in the various overviews, but no documentation
+# section is generated. This option has no effect if EXTRACT_ALL is enabled.
+# The default value is: NO.
+
 HIDE_UNDOC_MEMBERS     = NO
+
+# If the HIDE_UNDOC_CLASSES tag is set to YES, doxygen will hide all
+# undocumented classes that are normally visible in the class hierarchy. If set
+# to NO, these classes will be included in the various overviews. This option
+# has no effect if EXTRACT_ALL is enabled.
+# The default value is: NO.
+
 HIDE_UNDOC_CLASSES     = NO
+
+# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, doxygen will hide all friend
+# declarations. If set to NO, these declarations will be included in the
+# documentation.
+# The default value is: NO.
+
 HIDE_FRIEND_COMPOUNDS  = NO
+
+# If the HIDE_IN_BODY_DOCS tag is set to YES, doxygen will hide any
+# documentation blocks found inside the body of a function. If set to NO, these
+# blocks will be appended to the function's detailed documentation block.
+# The default value is: NO.
+
 HIDE_IN_BODY_DOCS      = NO
+
+# The INTERNAL_DOCS tag determines if documentation that is typed after a
+# \internal command is included. If the tag is set to NO then the documentation
+# will be excluded. Set it to YES to include the internal documentation.
+# The default value is: NO.
+
 INTERNAL_DOCS          = NO
+
+# With the correct setting of option CASE_SENSE_NAMES doxygen will better be
+# able to match the capabilities of the underlying filesystem. In case the
+# filesystem is case sensitive (i.e. it supports files in the same directory
+# whose names only differ in casing), the option must be set to YES to properly
+# deal with such files in case they appear in the input. For filesystems that
+# are not case sensitive the option should be be set to NO to properly deal with
+# output files written for symbols that only differ in casing, such as for two
+# classes, one named CLASS and the other named Class, and to also support
+# references to files without having to specify the exact matching casing. On
+# Windows (including Cygwin) and MacOS, users should typically set this option
+# to NO, whereas on Linux or other Unix flavors it should typically be set to
+# YES.
+# The default value is: system dependent.
+
 CASE_SENSE_NAMES       = NO
+
+# If the HIDE_SCOPE_NAMES tag is set to NO then doxygen will show members with
+# their full class and namespace scopes in the documentation. If set to YES, the
+# scope will be hidden.
+# The default value is: NO.
+
 HIDE_SCOPE_NAMES       = YES
+
+# If the HIDE_COMPOUND_REFERENCE tag is set to NO (default) then doxygen will
+# append additional text to a page's title, such as Class Reference. If set to
+# YES the compound reference will be hidden.
+# The default value is: NO.
+
+HIDE_COMPOUND_REFERENCE= NO
+
+# If the SHOW_INCLUDE_FILES tag is set to YES then doxygen will put a list of
+# the files that are included by a file in the documentation of that file.
+# The default value is: YES.
+
 SHOW_INCLUDE_FILES     = YES
+
+# If the SHOW_GROUPED_MEMB_INC tag is set to YES then Doxygen will add for each
+# grouped member an include statement to the documentation, telling the reader
+# which file to include in order to use the member.
+# The default value is: NO.
+
+SHOW_GROUPED_MEMB_INC  = NO
+
+# If the FORCE_LOCAL_INCLUDES tag is set to YES then doxygen will list include
+# files with double quotes in the documentation rather than with sharp brackets.
+# The default value is: NO.
+
+FORCE_LOCAL_INCLUDES   = NO
+
+# If the INLINE_INFO tag is set to YES then a tag [inline] is inserted in the
+# documentation for inline members.
+# The default value is: YES.
+
 INLINE_INFO            = YES
+
+# If the SORT_MEMBER_DOCS tag is set to YES then doxygen will sort the
+# (detailed) documentation of file and class members alphabetically by member
+# name. If set to NO, the members will appear in declaration order.
+# The default value is: YES.
+
 SORT_MEMBER_DOCS       = YES
+
+# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the brief
+# descriptions of file, namespace and class members alphabetically by member
+# name. If set to NO, the members will appear in declaration order. Note that
+# this will also influence the order of the classes in the class list.
+# The default value is: NO.
+
 SORT_BRIEF_DOCS        = NO
+
+# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen will sort the
+# (brief and detailed) documentation of class members so that constructors and
+# destructors are listed first. If set to NO the constructors will appear in the
+# respective orders defined by SORT_BRIEF_DOCS and SORT_MEMBER_DOCS.
+# Note: If SORT_BRIEF_DOCS is set to NO this option is ignored for sorting brief
+# member documentation.
+# Note: If SORT_MEMBER_DOCS is set to NO this option is ignored for sorting
+# detailed member documentation.
+# The default value is: NO.
+
+SORT_MEMBERS_CTORS_1ST = NO
+
+# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the hierarchy
+# of group names into alphabetical order. If set to NO the group names will
+# appear in their defined order.
+# The default value is: NO.
+
 SORT_GROUP_NAMES       = NO
+
+# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be sorted by
+# fully-qualified names, including namespaces. If set to NO, the class list will
+# be sorted only by class name, not including the namespace part.
+# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES.
+# Note: This option applies only to the class list, not to the alphabetical
+# list.
+# The default value is: NO.
+
 SORT_BY_SCOPE_NAME     = NO
+
+# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to do proper
+# type resolution of all parameters of a function it will reject a match between
+# the prototype and the implementation of a member function even if there is
+# only one candidate or it is obvious which candidate to choose by doing a
+# simple string match. By disabling STRICT_PROTO_MATCHING doxygen will still
+# accept a match between prototype and implementation in such cases.
+# The default value is: NO.
+
+STRICT_PROTO_MATCHING  = NO
+
+# The GENERATE_TODOLIST tag can be used to enable (YES) or disable (NO) the todo
+# list. This list is created by putting \todo commands in the documentation.
+# The default value is: YES.
+
 GENERATE_TODOLIST      = YES
+
+# The GENERATE_TESTLIST tag can be used to enable (YES) or disable (NO) the test
+# list. This list is created by putting \test commands in the documentation.
+# The default value is: YES.
+
 GENERATE_TESTLIST      = YES
+
+# The GENERATE_BUGLIST tag can be used to enable (YES) or disable (NO) the bug
+# list. This list is created by putting \bug commands in the documentation.
+# The default value is: YES.
+
 GENERATE_BUGLIST       = YES
+
+# The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or disable (NO)
+# the deprecated list. This list is created by putting \deprecated commands in
+# the documentation.
+# The default value is: YES.
+
 GENERATE_DEPRECATEDLIST= YES
-ENABLED_SECTIONS       = 
+
+# The ENABLED_SECTIONS tag can be used to enable conditional documentation
+# sections, marked by \if <section_label> ... \endif and \cond <section_label>
+# ... \endcond blocks.
+
+ENABLED_SECTIONS       =
+
+# The MAX_INITIALIZER_LINES tag determines the maximum number of lines that the
+# initial value of a variable or macro / define can have for it to appear in the
+# documentation. If the initializer consists of more lines than specified here
+# it will be hidden. Use a value of 0 to hide initializers completely. The
+# appearance of the value of individual variables and macros / defines can be
+# controlled using \showinitializer or \hideinitializer command in the
+# documentation regardless of this setting.
+# Minimum value: 0, maximum value: 10000, default value: 30.
+
 MAX_INITIALIZER_LINES  = 30
+
+# Set the SHOW_USED_FILES tag to NO to disable the list of files generated at
+# the bottom of the documentation of classes and structs. If set to YES, the
+# list will mention the files that were used to generate the documentation.
+# The default value is: YES.
+
 SHOW_USED_FILES        = YES
+
+# Set the SHOW_FILES tag to NO to disable the generation of the Files page. This
+# will remove the Files entry from the Quick Index and from the Folder Tree View
+# (if specified).
+# The default value is: YES.
+
 SHOW_FILES             = YES
+
+# Set the SHOW_NAMESPACES tag to NO to disable the generation of the Namespaces
+# page. This will remove the Namespaces entry from the Quick Index and from the
+# Folder Tree View (if specified).
+# The default value is: YES.
+
 SHOW_NAMESPACES        = YES
-FILE_VERSION_FILTER    = 
-LAYOUT_FILE            = 
+
+# The FILE_VERSION_FILTER tag can be used to specify a program or script that
+# doxygen should invoke to get the current version for each file (typically from
+# the version control system). Doxygen will invoke the program by executing (via
+# popen()) the command command input-file, where command is the value of the
+# FILE_VERSION_FILTER tag, and input-file is the name of an input file provided
+# by doxygen. Whatever the program writes to standard output is used as the file
+# version. For an example see the documentation.
+
+FILE_VERSION_FILTER    =
+
+# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed
+# by doxygen. The layout file controls the global structure of the generated
+# output files in an output format independent way. To create the layout file
+# that represents doxygen's defaults, run doxygen with the -l option. You can
+# optionally specify a file name after the option, if omitted DoxygenLayout.xml
+# will be used as the name of the layout file.
+#
+# Note that if you run doxygen from a directory containing a file called
+# DoxygenLayout.xml, doxygen will parse it automatically even if the LAYOUT_FILE
+# tag is left empty.
+
+LAYOUT_FILE            =
+
+# The CITE_BIB_FILES tag can be used to specify one or more bib files containing
+# the reference definitions. This must be a list of .bib files. The .bib
+# extension is automatically appended if omitted. This requires the bibtex tool
+# to be installed. See also https://en.wikipedia.org/wiki/BibTeX for more info.
+# For LaTeX the style of the bibliography can be controlled using
+# LATEX_BIB_STYLE. To use this feature you need bibtex and perl available in the
+# search path. See also \cite for info how to create references.
+
+CITE_BIB_FILES         =
+
 #---------------------------------------------------------------------------
-# configuration options related to warning and progress messages
+# Configuration options related to warning and progress messages
 #---------------------------------------------------------------------------
+
+# The QUIET tag can be used to turn on/off the messages that are generated to
+# standard output by doxygen. If QUIET is set to YES this implies that the
+# messages are off.
+# The default value is: NO.
+
 QUIET                  = YES
+
+# The WARNINGS tag can be used to turn on/off the warning messages that are
+# generated to standard error (stderr) by doxygen. If WARNINGS is set to YES
+# this implies that the warnings are on.
+#
+# Tip: Turn warnings on while writing the documentation.
+# The default value is: YES.
+
 WARNINGS               = NO
+
+# If the WARN_IF_UNDOCUMENTED tag is set to YES then doxygen will generate
+# warnings for undocumented members. If EXTRACT_ALL is set to YES then this flag
+# will automatically be disabled.
+# The default value is: YES.
+
 WARN_IF_UNDOCUMENTED   = NO
+
+# If the WARN_IF_DOC_ERROR tag is set to YES, doxygen will generate warnings for
+# potential errors in the documentation, such as not documenting some parameters
+# in a documented function, or documenting parameters that don't exist or using
+# markup commands wrongly.
+# The default value is: YES.
+
 WARN_IF_DOC_ERROR      = YES
+
+# This WARN_NO_PARAMDOC option can be enabled to get warnings for functions that
+# are documented, but have no documentation for their parameters or return
+# value. If set to NO, doxygen will only warn about wrong or incomplete
+# parameter documentation, but not about the absence of documentation. If
+# EXTRACT_ALL is set to YES then this flag will automatically be disabled.
+# The default value is: NO.
+
 WARN_NO_PARAMDOC       = NO
+
+# If the WARN_AS_ERROR tag is set to YES then doxygen will immediately stop when
+# a warning is encountered. If the WARN_AS_ERROR tag is set to FAIL_ON_WARNINGS
+# then doxygen will continue running as if WARN_AS_ERROR tag is set to NO, but
+# at the end of the doxygen process doxygen will return with a non-zero status.
+# Possible values are: NO, YES and FAIL_ON_WARNINGS.
+# The default value is: NO.
+
+WARN_AS_ERROR          = NO
+
+# The WARN_FORMAT tag determines the format of the warning messages that doxygen
+# can produce. The string should contain the $file, $line, and $text tags, which
+# will be replaced by the file and line number from which the warning originated
+# and the warning text. Optionally the format may contain $version, which will
+# be replaced by the version of the file (if it could be obtained via
+# FILE_VERSION_FILTER)
+# The default value is: $file:$line: $text.
+
 WARN_FORMAT            = "$file:$line: $text"
-WARN_LOGFILE           = 
+
+# The WARN_LOGFILE tag can be used to specify a file to which warning and error
+# messages should be written. If left blank the output is written to standard
+# error (stderr).
+
+WARN_LOGFILE           =
+
 #---------------------------------------------------------------------------
-# configuration options related to the input files
+# Configuration options related to the input files
 #---------------------------------------------------------------------------
-INPUT                  = ./modules ./build/stage
+
+# The INPUT tag is used to specify the files and/or directories that contain
+# documented source files. You may enter file names like myfile.cpp or
+# directories like /usr/src/myproject. Separate the files or directories with
+# spaces. See also FILE_PATTERNS and EXTENSION_MAPPING
+# Note: If this tag is empty the current directory is searched.
+
+INPUT                  = ./modules \
+                         ./build/stage
+
+# This tag can be used to specify the character encoding of the source files
+# that doxygen parses. Internally doxygen uses the UTF-8 encoding. Doxygen uses
+# libiconv (or the iconv built into libc) for the transcoding. See the libiconv
+# documentation (see:
+# https://www.gnu.org/software/libiconv/) for the list of possible encodings.
+# The default value is: UTF-8.
+
 INPUT_ENCODING         = UTF-8
+
+# If the value of the INPUT tag contains directories, you can use the
+# FILE_PATTERNS tag to specify one or more wildcard patterns (like *.cpp and
+# *.h) to filter out the source-files in the directories.
+#
+# Note that for custom extensions or not directly supported extensions you also
+# need to set EXTENSION_MAPPING for the extension otherwise the files are not
+# read by doxygen.
+#
+# Note the list of default checked file patterns might differ from the list of
+# default file extension mappings.
+#
+# If left blank the following patterns are tested:*.c, *.cc, *.cxx, *.cpp,
+# *.c++, *.java, *.ii, *.ixx, *.ipp, *.i++, *.inl, *.idl, *.ddl, *.odl, *.h,
+# *.hh, *.hxx, *.hpp, *.h++, *.cs, *.d, *.php, *.php4, *.php5, *.phtml, *.inc,
+# *.m, *.markdown, *.md, *.mm, *.dox (to be provided as doxygen C comment),
+# *.py, *.pyw, *.f90, *.f95, *.f03, *.f08, *.f18, *.f, *.for, *.vhd, *.vhdl,
+# *.ucf, *.qsf and *.ice.
+
 FILE_PATTERNS          = *.hh \
                          *.dox \
                          *.py
+
+# The RECURSIVE tag can be used to specify whether or not subdirectories should
+# be searched for input files as well.
+# The default value is: NO.
+
 RECURSIVE              = YES
+
+# The EXCLUDE tag can be used to specify files and/or directories that should be
+# excluded from the INPUT source files. This way you can easily exclude a
+# subdirectory from a directory tree whose root is specified with the INPUT tag.
+#
+# Note that relative paths are relative to the directory from which doxygen is
+# run.
+
+EXCLUDE                =
+
+# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or
+# directories that are symbolic links (a Unix file system feature) are excluded
+# from the input.
+# The default value is: NO.
+
 EXCLUDE_SYMLINKS       = NO
-EXCLUDE_PATTERNS       = *CMakeFiles* *src* *pymod* *tests* *scratch*
-EXCLUDE_SYMBOLS        = 
+
+# If the value of the INPUT tag contains directories, you can use the
+# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude
+# certain files from those directories.
+#
+# Note that the wildcards are matched against the file with absolute path, so to
+# exclude all test directories for example use the pattern */test/*
+
+EXCLUDE_PATTERNS       = *CMakeFiles* \
+                         *src* \
+                         *pymod* \
+                         *tests* \
+                         *scratch*
+
+# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
+# (namespaces, classes, functions, etc.) that should be excluded from the
+# output. The symbol name can be a fully qualified name, a word, or if the
+# wildcard * is used, a substring. Examples: ANamespace, AClass,
+# AClass::ANamespace, ANamespace::*Test
+#
+# Note that the wildcards are matched against the file with absolute path, so to
+# exclude all test directories use the pattern */test/*
+
+EXCLUDE_SYMBOLS        =
+
+# The EXAMPLE_PATH tag can be used to specify one or more files or directories
+# that contain example code fragments that are included (see the \include
+# command).
+
 EXAMPLE_PATH           = ./examples
+
+# If the value of the EXAMPLE_PATH tag contains directories, you can use the
+# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp and
+# *.h) to filter out the source-files in the directories. If left blank all
+# files are included.
+
 EXAMPLE_PATTERNS       = *
+
+# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be
+# searched for input files to be used with the \include or \dontinclude commands
+# irrespective of the value of the RECURSIVE tag.
+# The default value is: NO.
+
 EXAMPLE_RECURSIVE      = NO
-IMAGE_PATH             = 
-INPUT_FILTER           = 
+
+# The IMAGE_PATH tag can be used to specify one or more files or directories
+# that contain images that are to be included in the documentation (see the
+# \image command).
+
+IMAGE_PATH             =
+
+# The INPUT_FILTER tag can be used to specify a program that doxygen should
+# invoke to filter for each input file. Doxygen will invoke the filter program
+# by executing (via popen()) the command:
+#
+# <filter> <input-file>
+#
+# where <filter> is the value of the INPUT_FILTER tag, and <input-file> is the
+# name of an input file. Doxygen will then use the output that the filter
+# program writes to standard output. If FILTER_PATTERNS is specified, this tag
+# will be ignored.
+#
+# Note that the filter must not add or remove lines; it is applied before the
+# code is scanned, but not when the output code is generated. If lines are added
+# or removed, the anchors will not be placed correctly.
+#
+# Note that for custom extensions or not directly supported extensions you also
+# need to set EXTENSION_MAPPING for the extension otherwise the files are not
+# properly processed by doxygen.
+
+INPUT_FILTER           =
+
+# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern
+# basis. Doxygen will compare the file name with each pattern and apply the
+# filter if there is a match. The filters are a list of the form: pattern=filter
+# (like *.cpp=my_cpp_filter). See INPUT_FILTER for further information on how
+# filters are used. If the FILTER_PATTERNS tag is empty or if none of the
+# patterns match the file name, INPUT_FILTER is applied.
+#
+# Note that for custom extensions or not directly supported extensions you also
+# need to set EXTENSION_MAPPING for the extension otherwise the files are not
+# properly processed by doxygen.
+
+FILTER_PATTERNS        =
+
+# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using
+# INPUT_FILTER) will also be used to filter the input files that are used for
+# producing the source files to browse (i.e. when SOURCE_BROWSER is set to YES).
+# The default value is: NO.
+
 FILTER_SOURCE_FILES    = NO
+
+# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file
+# pattern. A pattern will override the setting for FILTER_PATTERN (if any) and
+# it is also possible to disable source filtering for a specific pattern using
+# *.ext= (so without naming a filter).
+# This tag requires that the tag FILTER_SOURCE_FILES is set to YES.
+
+FILTER_SOURCE_PATTERNS =
+
+# If the USE_MDFILE_AS_MAINPAGE tag refers to the name of a markdown file that
+# is part of the input, its contents will be placed on the main page
+# (index.html). This can be useful if you have a project on for instance GitHub
+# and want to reuse the introduction page also for the doxygen output.
+
+USE_MDFILE_AS_MAINPAGE =
+
 #---------------------------------------------------------------------------
-# configuration options related to source browsing
+# Configuration options related to source browsing
 #---------------------------------------------------------------------------
+
+# If the SOURCE_BROWSER tag is set to YES then a list of source files will be
+# generated. Documented entities will be cross-referenced with these sources.
+#
+# Note: To get rid of all source code in the generated output, make sure that
+# also VERBATIM_HEADERS is set to NO.
+# The default value is: NO.
+
 SOURCE_BROWSER         = YES
+
+# Setting the INLINE_SOURCES tag to YES will include the body of functions,
+# classes and enums directly into the documentation.
+# The default value is: NO.
+
 INLINE_SOURCES         = NO
+
+# Setting the STRIP_CODE_COMMENTS tag to YES will instruct doxygen to hide any
+# special comment blocks from generated source code fragments. Normal C, C++ and
+# Fortran comments will always remain visible.
+# The default value is: YES.
+
 STRIP_CODE_COMMENTS    = YES
+
+# If the REFERENCED_BY_RELATION tag is set to YES then for each documented
+# entity all documented functions referencing it will be listed.
+# The default value is: NO.
+
 REFERENCED_BY_RELATION = NO
+
+# If the REFERENCES_RELATION tag is set to YES then for each documented function
+# all documented entities called/used by that function will be listed.
+# The default value is: NO.
+
 REFERENCES_RELATION    = NO
+
+# If the REFERENCES_LINK_SOURCE tag is set to YES and SOURCE_BROWSER tag is set
+# to YES then the hyperlinks from functions in REFERENCES_RELATION and
+# REFERENCED_BY_RELATION lists will link to the source code. Otherwise they will
+# link to the documentation.
+# The default value is: YES.
+
 REFERENCES_LINK_SOURCE = YES
+
+# If SOURCE_TOOLTIPS is enabled (the default) then hovering a hyperlink in the
+# source code will show a tooltip with additional information such as prototype,
+# brief description and links to the definition and documentation. Since this
+# will make the HTML file larger and loading of large files a bit slower, you
+# can opt to disable this feature.
+# The default value is: YES.
+# This tag requires that the tag SOURCE_BROWSER is set to YES.
+
+SOURCE_TOOLTIPS        = YES
+
+# If the USE_HTAGS tag is set to YES then the references to source code will
+# point to the HTML generated by the htags(1) tool instead of doxygen built-in
+# source browser. The htags tool is part of GNU's global source tagging system
+# (see https://www.gnu.org/software/global/global.html). You will need version
+# 4.8.6 or higher.
+#
+# To use it do the following:
+# - Install the latest version of global
+# - Enable SOURCE_BROWSER and USE_HTAGS in the configuration file
+# - Make sure the INPUT points to the root of the source tree
+# - Run doxygen as normal
+#
+# Doxygen will invoke htags (and that will in turn invoke gtags), so these
+# tools must be available from the command line (i.e. in the search path).
+#
+# The result: instead of the source browser generated by doxygen, the links to
+# source code will now point to the output of htags.
+# The default value is: NO.
+# This tag requires that the tag SOURCE_BROWSER is set to YES.
+
 USE_HTAGS              = NO
+
+# If the VERBATIM_HEADERS tag is set the YES then doxygen will generate a
+# verbatim copy of the header file for each class for which an include is
+# specified. Set to NO to disable this.
+# See also: Section \class.
+# The default value is: YES.
+
 VERBATIM_HEADERS       = YES
+
 #---------------------------------------------------------------------------
-# configuration options related to the alphabetical class index
+# Configuration options related to the alphabetical class index
 #---------------------------------------------------------------------------
-COLS_IN_ALPHA_INDEX    = 5
-IGNORE_PREFIX          = 
+
+# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index of all
+# compounds will be generated. Enable this if the project contains a lot of
+# classes, structs, unions or interfaces.
+# The default value is: YES.
+
+ALPHABETICAL_INDEX     = YES
+
+# In case all classes in a project start with a common prefix, all classes will
+# be put under the same header in the alphabetical index. The IGNORE_PREFIX tag
+# can be used to specify a prefix (or a list of prefixes) that should be ignored
+# while generating the index headers.
+# This tag requires that the tag ALPHABETICAL_INDEX is set to YES.
+
+IGNORE_PREFIX          =
+
 #---------------------------------------------------------------------------
-# configuration options related to the HTML output
+# Configuration options related to the HTML output
 #---------------------------------------------------------------------------
+
+# If the GENERATE_HTML tag is set to YES, doxygen will generate HTML output
+# The default value is: YES.
+
 GENERATE_HTML          = YES
+
+# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. If a
+# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
+# it.
+# The default directory is: html.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 HTML_OUTPUT            = html
+
+# The HTML_FILE_EXTENSION tag can be used to specify the file extension for each
+# generated HTML page (for example: .htm, .php, .asp).
+# The default value is: .html.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 HTML_FILE_EXTENSION    = .html
+
+# The HTML_HEADER tag can be used to specify a user-defined HTML header file for
+# each generated HTML page. If the tag is left blank doxygen will generate a
+# standard header.
+#
+# To get valid HTML the header file that includes any scripts and style sheets
+# that doxygen needs, which is dependent on the configuration options used (e.g.
+# the setting GENERATE_TREEVIEW). It is highly recommended to start with a
+# default header using
+# doxygen -w html new_header.html new_footer.html new_stylesheet.css
+# YourConfigFile
+# and then modify the file new_header.html. See also section "Doxygen usage"
+# for information on how to generate the default header that doxygen normally
+# uses.
+# Note: The header is subject to change so you typically have to regenerate the
+# default header when upgrading to a newer version of doxygen. For a description
+# of the possible markers and block names see the documentation.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_HEADER            =
+
+# The HTML_FOOTER tag can be used to specify a user-defined HTML footer for each
+# generated HTML page. If the tag is left blank doxygen will generate a standard
+# footer. See HTML_HEADER for more information on how to generate a default
+# footer and what special commands can be used inside the footer. See also
+# section "Doxygen usage" for information on how to generate the default footer
+# that doxygen normally uses.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_FOOTER            =
+
+# The HTML_STYLESHEET tag can be used to specify a user-defined cascading style
+# sheet that is used by each HTML page. It can be used to fine-tune the look of
+# the HTML output. If left blank doxygen will generate a default style sheet.
+# See also section "Doxygen usage" for information on how to generate the style
+# sheet that doxygen normally uses.
+# Note: It is recommended to use HTML_EXTRA_STYLESHEET instead of this tag, as
+# it is more robust and this tag (HTML_STYLESHEET) will in the future become
+# obsolete.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_STYLESHEET        =
+
+# The HTML_EXTRA_STYLESHEET tag can be used to specify additional user-defined
+# cascading style sheets that are included after the standard style sheets
+# created by doxygen. Using this option one can overrule certain style aspects.
+# This is preferred over using HTML_STYLESHEET since it does not replace the
+# standard style sheet and is therefore more robust against future updates.
+# Doxygen will copy the style sheet files to the output directory.
+# Note: The order of the extra style sheet files is of importance (e.g. the last
+# style sheet in the list overrules the setting of the previous ones in the
+# list). For an example see the documentation.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_EXTRA_STYLESHEET  =
+
+# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or
+# other source files which should be copied to the HTML output directory. Note
+# that these files will be copied to the base HTML output directory. Use the
+# $relpath^ marker in the HTML_HEADER and/or HTML_FOOTER files to load these
+# files. In the HTML_STYLESHEET file, use the file name only. Also note that the
+# files will be copied as-is; there are no commands or markers available.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_EXTRA_FILES       =
+
+# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. Doxygen
+# will adjust the colors in the style sheet and background images according to
+# this color. Hue is specified as an angle on a colorwheel, see
+# https://en.wikipedia.org/wiki/Hue for more information. For instance the value
+# 0 represents red, 60 is yellow, 120 is green, 180 is cyan, 240 is blue, 300
+# purple, and 360 is red again.
+# Minimum value: 0, maximum value: 359, default value: 220.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_COLORSTYLE_HUE    = 220
+
+# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of the colors
+# in the HTML output. For a value of 0 the output will use grayscales only. A
+# value of 255 will produce the most vivid colors.
+# Minimum value: 0, maximum value: 255, default value: 100.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_COLORSTYLE_SAT    = 100
+
+# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to the
+# luminance component of the colors in the HTML output. Values below 100
+# gradually make the output lighter, whereas values above 100 make the output
+# darker. The value divided by 100 is the actual gamma applied, so 80 represents
+# a gamma of 0.8, The value 220 represents a gamma of 2.2, and 100 does not
+# change the gamma.
+# Minimum value: 40, maximum value: 240, default value: 80.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_COLORSTYLE_GAMMA  = 80
+
+# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML
+# page will contain the date and time when the page was generated. Setting this
+# to YES can help to show when doxygen was last run and thus if the
+# documentation is up to date.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_TIMESTAMP         = NO
+
+# If the HTML_DYNAMIC_MENUS tag is set to YES then the generated HTML
+# documentation will contain a main index with vertical navigation menus that
+# are dynamically created via JavaScript. If disabled, the navigation index will
+# consists of multiple levels of tabs that are statically embedded in every HTML
+# page. Disable this option to support browsers that do not have JavaScript,
+# like the Qt help browser.
+# The default value is: YES.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_DYNAMIC_MENUS     = YES
+
+# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML
+# documentation will contain sections that can be hidden and shown after the
+# page has loaded.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 HTML_DYNAMIC_SECTIONS  = YES
+
+# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of entries
+# shown in the various tree structured indices initially; the user can expand
+# and collapse entries dynamically later on. Doxygen will expand the tree to
+# such a level that at most the specified number of entries are visible (unless
+# a fully collapsed tree already exceeds this amount). So setting the number of
+# entries 1 will produce a full collapsed tree by default. 0 is a special value
+# representing an infinite number of entries and will result in a full expanded
+# tree by default.
+# Minimum value: 0, maximum value: 9999, default value: 100.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_INDEX_NUM_ENTRIES = 100
+
+# If the GENERATE_DOCSET tag is set to YES, additional index files will be
+# generated that can be used as input for Apple's Xcode 3 integrated development
+# environment (see:
+# https://developer.apple.com/xcode/), introduced with OSX 10.5 (Leopard). To
+# create a documentation set, doxygen will generate a Makefile in the HTML
+# output directory. Running make will produce the docset in that directory and
+# running make install will install the docset in
+# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find it at
+# startup. See https://developer.apple.com/library/archive/featuredarticles/Doxy
+# genXcode/_index.html for more information.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 GENERATE_DOCSET        = NO
+
+# This tag determines the name of the docset feed. A documentation feed provides
+# an umbrella under which multiple documentation sets from a single provider
+# (such as a company or product suite) can be grouped.
+# The default value is: Doxygen generated docs.
+# This tag requires that the tag GENERATE_DOCSET is set to YES.
+
 DOCSET_FEEDNAME        = "Doxygen generated docs"
+
+# This tag specifies a string that should uniquely identify the documentation
+# set bundle. This should be a reverse domain-name style string, e.g.
+# com.mycompany.MyDocSet. Doxygen will append .docset to the name.
+# The default value is: org.doxygen.Project.
+# This tag requires that the tag GENERATE_DOCSET is set to YES.
+
 DOCSET_BUNDLE_ID       = org.doxygen.Project
+
+# The DOCSET_PUBLISHER_ID tag specifies a string that should uniquely identify
+# the documentation publisher. This should be a reverse domain-name style
+# string, e.g. com.mycompany.MyDocSet.documentation.
+# The default value is: org.doxygen.Publisher.
+# This tag requires that the tag GENERATE_DOCSET is set to YES.
+
+DOCSET_PUBLISHER_ID    = org.doxygen.Publisher
+
+# The DOCSET_PUBLISHER_NAME tag identifies the documentation publisher.
+# The default value is: Publisher.
+# This tag requires that the tag GENERATE_DOCSET is set to YES.
+
+DOCSET_PUBLISHER_NAME  = Publisher
+
+# If the GENERATE_HTMLHELP tag is set to YES then doxygen generates three
+# additional HTML index files: index.hhp, index.hhc, and index.hhk. The
+# index.hhp is a project file that can be read by Microsoft's HTML Help Workshop
+# (see:
+# https://www.microsoft.com/en-us/download/details.aspx?id=21138) on Windows.
+#
+# The HTML Help Workshop contains a compiler that can convert all HTML output
+# generated by doxygen into a single compiled HTML file (.chm). Compiled HTML
+# files are now used as the Windows 98 help format, and will replace the old
+# Windows help format (.hlp) on all Windows platforms in the future. Compressed
+# HTML files also contain an index, a table of contents, and you can search for
+# words in the documentation. The HTML workshop also contains a viewer for
+# compressed HTML files.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 GENERATE_HTMLHELP      = NO
-CHM_FILE               = 
-HHC_LOCATION           = 
+
+# The CHM_FILE tag can be used to specify the file name of the resulting .chm
+# file. You can add a path in front of the file if the result should not be
+# written to the html output directory.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
+CHM_FILE               =
+
+# The HHC_LOCATION tag can be used to specify the location (absolute path
+# including file name) of the HTML help compiler (hhc.exe). If non-empty,
+# doxygen will try to run the HTML help compiler on the generated index.hhp.
+# The file has to be specified with full path.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
+HHC_LOCATION           =
+
+# The GENERATE_CHI flag controls if a separate .chi index file is generated
+# (YES) or that it should be included in the main .chm file (NO).
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
 GENERATE_CHI           = NO
-CHM_INDEX_ENCODING     = 
+
+# The CHM_INDEX_ENCODING is used to encode HtmlHelp index (hhk), content (hhc)
+# and project file content.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
+CHM_INDEX_ENCODING     =
+
+# The BINARY_TOC flag controls whether a binary table of contents is generated
+# (YES) or a normal table of contents (NO) in the .chm file. Furthermore it
+# enables the Previous and Next buttons.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
 BINARY_TOC             = NO
+
+# The TOC_EXPAND flag can be set to YES to add extra items for group members to
+# the table of contents of the HTML help documentation and to the tree view.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
+
 TOC_EXPAND             = NO
+
+# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and
+# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated that
+# can be used as input for Qt's qhelpgenerator to generate a Qt Compressed Help
+# (.qch) of the generated HTML documentation.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 GENERATE_QHP           = NO
-QCH_FILE               = 
+
+# If the QHG_LOCATION tag is specified, the QCH_FILE tag can be used to specify
+# the file name of the resulting .qch file. The path specified is relative to
+# the HTML output folder.
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QCH_FILE               =
+
+# The QHP_NAMESPACE tag specifies the namespace to use when generating Qt Help
+# Project output. For more information please see Qt Help Project / Namespace
+# (see:
+# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#namespace).
+# The default value is: org.doxygen.Project.
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
 QHP_NAMESPACE          = org.doxygen.Project
+
+# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating Qt
+# Help Project output. For more information please see Qt Help Project / Virtual
+# Folders (see:
+# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#virtual-folders).
+# The default value is: doc.
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
 QHP_VIRTUAL_FOLDER     = doc
-QHG_LOCATION           = 
+
+# If the QHP_CUST_FILTER_NAME tag is set, it specifies the name of a custom
+# filter to add. For more information please see Qt Help Project / Custom
+# Filters (see:
+# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#custom-filters).
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHP_CUST_FILTER_NAME   =
+
+# The QHP_CUST_FILTER_ATTRS tag specifies the list of the attributes of the
+# custom filter to add. For more information please see Qt Help Project / Custom
+# Filters (see:
+# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#custom-filters).
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHP_CUST_FILTER_ATTRS  =
+
+# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this
+# project's filter section matches. Qt Help Project / Filter Attributes (see:
+# https://doc.qt.io/archives/qt-4.8/qthelpproject.html#filter-attributes).
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHP_SECT_FILTER_ATTRS  =
+
+# The QHG_LOCATION tag can be used to specify the location (absolute path
+# including file name) of Qt's qhelpgenerator. If non-empty doxygen will try to
+# run qhelpgenerator on the generated .qhp file.
+# This tag requires that the tag GENERATE_QHP is set to YES.
+
+QHG_LOCATION           =
+
+# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files will be
+# generated, together with the HTML files, they form an Eclipse help plugin. To
+# install this plugin and make it available under the help contents menu in
+# Eclipse, the contents of the directory containing the HTML and XML files needs
+# to be copied into the plugins directory of eclipse. The name of the directory
+# within the plugins directory should be the same as the ECLIPSE_DOC_ID value.
+# After copying Eclipse needs to be restarted before the help appears.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+GENERATE_ECLIPSEHELP   = NO
+
+# A unique identifier for the Eclipse help plugin. When installing the plugin
+# the directory name containing the HTML and XML files should also have this
+# name. Each documentation set should have its own identifier.
+# The default value is: org.doxygen.Project.
+# This tag requires that the tag GENERATE_ECLIPSEHELP is set to YES.
+
+ECLIPSE_DOC_ID         = org.doxygen.Project
+
+# If you want full control over the layout of the generated HTML pages it might
+# be necessary to disable the index and replace it with your own. The
+# DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) at top
+# of each HTML page. A value of NO enables the index and the value YES disables
+# it. Since the tabs in the index contain the same information as the navigation
+# tree, you can set this option to YES if you also set GENERATE_TREEVIEW to YES.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 DISABLE_INDEX          = NO
-ENUM_VALUES_PER_LINE   = 4
+
+# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index
+# structure should be generated to display hierarchical information. If the tag
+# value is set to YES, a side panel will be generated containing a tree-like
+# index structure (just like the one that is generated for HTML Help). For this
+# to work a browser that supports JavaScript, DHTML, CSS and frames is required
+# (i.e. any modern browser). Windows users are probably better off using the
+# HTML help feature. Via custom style sheets (see HTML_EXTRA_STYLESHEET) one can
+# further fine-tune the look of the index. As an example, the default style
+# sheet generated by doxygen has an example that shows how to put an image at
+# the root of the tree instead of the PROJECT_NAME. Since the tree basically has
+# the same information as the tab index, you could consider setting
+# DISABLE_INDEX to YES when enabling this option.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 GENERATE_TREEVIEW      = NONE
+
+# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values that
+# doxygen will group on one line in the generated HTML documentation.
+#
+# Note that a value of 0 will completely suppress the enum values from appearing
+# in the overview section.
+# Minimum value: 0, maximum value: 20, default value: 4.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+ENUM_VALUES_PER_LINE   = 4
+
+# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be used
+# to set the initial width (in pixels) of the frame in which the tree is shown.
+# Minimum value: 0, maximum value: 1500, default value: 250.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 TREEVIEW_WIDTH         = 250
+
+# If the EXT_LINKS_IN_WINDOW option is set to YES, doxygen will open links to
+# external symbols imported via tag files in a separate window.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+EXT_LINKS_IN_WINDOW    = NO
+
+# If the HTML_FORMULA_FORMAT option is set to svg, doxygen will use the pdf2svg
+# tool (see https://github.com/dawbarton/pdf2svg) or inkscape (see
+# https://inkscape.org) to generate formulas as SVG images instead of PNGs for
+# the HTML output. These images will generally look nicer at scaled resolutions.
+# Possible values are: png (the default) and svg (looks nicer but requires the
+# pdf2svg or inkscape tool).
+# The default value is: png.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+HTML_FORMULA_FORMAT    = png
+
+# Use this tag to change the font size of LaTeX formulas included as images in
+# the HTML documentation. When you change the font size after a successful
+# doxygen run you need to manually remove any form_*.png images from the HTML
+# output directory to force them to be regenerated.
+# Minimum value: 8, maximum value: 50, default value: 10.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
 FORMULA_FONTSIZE       = 10
+
+# Use the FORMULA_TRANSPARENT tag to determine whether or not the images
+# generated for formulas are transparent PNGs. Transparent PNGs are not
+# supported properly for IE 6.0, but are supported on all modern browsers.
+#
+# Note that when changing this option you need to delete any form_*.png files in
+# the HTML output directory before the changes have effect.
+# The default value is: YES.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+FORMULA_TRANSPARENT    = YES
+
+# The FORMULA_MACROFILE can contain LaTeX \newcommand and \renewcommand commands
+# to create new LaTeX commands to be used in formulas as building blocks. See
+# the section "Including formulas" for details.
+
+FORMULA_MACROFILE      =
+
+# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax (see
+# https://www.mathjax.org) which uses client side JavaScript for the rendering
+# instead of using pre-rendered bitmaps. Use this if you do not have LaTeX
+# installed or if you want to formulas look prettier in the HTML output. When
+# enabled you may also need to install MathJax separately and configure the path
+# to it using the MATHJAX_RELPATH option.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+USE_MATHJAX            = NO
+
+# When MathJax is enabled you can set the default output format to be used for
+# the MathJax output. See the MathJax site (see:
+# http://docs.mathjax.org/en/v2.7-latest/output.html) for more details.
+# Possible values are: HTML-CSS (which is slower, but has the best
+# compatibility), NativeMML (i.e. MathML) and SVG.
+# The default value is: HTML-CSS.
+# This tag requires that the tag USE_MATHJAX is set to YES.
+
+MATHJAX_FORMAT         = HTML-CSS
+
+# When MathJax is enabled you need to specify the location relative to the HTML
+# output directory using the MATHJAX_RELPATH option. The destination directory
+# should contain the MathJax.js script. For instance, if the mathjax directory
+# is located at the same level as the HTML output directory, then
+# MATHJAX_RELPATH should be ../mathjax. The default value points to the MathJax
+# Content Delivery Network so you can quickly see the result without installing
+# MathJax. However, it is strongly recommended to install a local copy of
+# MathJax from https://www.mathjax.org before deployment.
+# The default value is: https://cdn.jsdelivr.net/npm/mathjax@2.
+# This tag requires that the tag USE_MATHJAX is set to YES.
+
+MATHJAX_RELPATH        = https://cdn.jsdelivr.net/npm/mathjax@2
+
+# The MATHJAX_EXTENSIONS tag can be used to specify one or more MathJax
+# extension names that should be enabled during MathJax rendering. For example
+# MATHJAX_EXTENSIONS = TeX/AMSmath TeX/AMSsymbols
+# This tag requires that the tag USE_MATHJAX is set to YES.
+
+MATHJAX_EXTENSIONS     =
+
+# The MATHJAX_CODEFILE tag can be used to specify a file with javascript pieces
+# of code that will be used on startup of the MathJax code. See the MathJax site
+# (see:
+# http://docs.mathjax.org/en/v2.7-latest/output.html) for more details. For an
+# example see the documentation.
+# This tag requires that the tag USE_MATHJAX is set to YES.
+
+MATHJAX_CODEFILE       =
+
+# When the SEARCHENGINE tag is enabled doxygen will generate a search box for
+# the HTML output. The underlying search engine uses javascript and DHTML and
+# should work on any modern browser. Note that when using HTML help
+# (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets (GENERATE_DOCSET)
+# there is already a search function so this one should typically be disabled.
+# For large projects the javascript based search engine can be slow, then
+# enabling SERVER_BASED_SEARCH may provide a better solution. It is possible to
+# search using the keyboard; to jump to the search box use <access key> + S
+# (what the <access key> is depends on the OS and browser, but it is typically
+# <CTRL>, <ALT>/<option>, or both). Inside the search box use the <cursor down
+# key> to jump into the search results window, the results can be navigated
+# using the <cursor keys>. Press <Enter> to select an item or <escape> to cancel
+# the search. The filter options can be selected when the cursor is inside the
+# search box by pressing <Shift>+<cursor down>. Also here use the <cursor keys>
+# to select a filter and <Enter> or <escape> to activate or cancel the filter
+# option.
+# The default value is: YES.
+# This tag requires that the tag GENERATE_HTML is set to YES.
+
+SEARCHENGINE           = YES
+
+# When the SERVER_BASED_SEARCH tag is enabled the search engine will be
+# implemented using a web server instead of a web client using JavaScript. There
+# are two flavors of web server based searching depending on the EXTERNAL_SEARCH
+# setting. When disabled, doxygen will generate a PHP script for searching and
+# an index file used by the script. When EXTERNAL_SEARCH is enabled the indexing
+# and searching needs to be provided by external tools. See the section
+# "External Indexing and Searching" for details.
+# The default value is: NO.
+# This tag requires that the tag SEARCHENGINE is set to YES.
+
+SERVER_BASED_SEARCH    = NO
+
+# When EXTERNAL_SEARCH tag is enabled doxygen will no longer generate the PHP
+# script for searching. Instead the search results are written to an XML file
+# which needs to be processed by an external indexer. Doxygen will invoke an
+# external search engine pointed to by the SEARCHENGINE_URL option to obtain the
+# search results.
+#
+# Doxygen ships with an example indexer (doxyindexer) and search engine
+# (doxysearch.cgi) which are based on the open source search engine library
+# Xapian (see:
+# https://xapian.org/).
+#
+# See the section "External Indexing and Searching" for details.
+# The default value is: NO.
+# This tag requires that the tag SEARCHENGINE is set to YES.
+
+EXTERNAL_SEARCH        = NO
+
+# The SEARCHENGINE_URL should point to a search engine hosted by a web server
+# which will return the search results when EXTERNAL_SEARCH is enabled.
+#
+# Doxygen ships with an example indexer (doxyindexer) and search engine
+# (doxysearch.cgi) which are based on the open source search engine library
+# Xapian (see:
+# https://xapian.org/). See the section "External Indexing and Searching" for
+# details.
+# This tag requires that the tag SEARCHENGINE is set to YES.
+
+SEARCHENGINE_URL       =
+
+# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the unindexed
+# search data is written to a file for indexing by an external tool. With the
+# SEARCHDATA_FILE tag the name of this file can be specified.
+# The default file is: searchdata.xml.
+# This tag requires that the tag SEARCHENGINE is set to YES.
+
+SEARCHDATA_FILE        = searchdata.xml
+
+# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the
+# EXTERNAL_SEARCH_ID tag can be used as an identifier for the project. This is
+# useful in combination with EXTRA_SEARCH_MAPPINGS to search through multiple
+# projects and redirect the results back to the right project.
+# This tag requires that the tag SEARCHENGINE is set to YES.
+
+EXTERNAL_SEARCH_ID     =
+
+# The EXTRA_SEARCH_MAPPINGS tag can be used to enable searching through doxygen
+# projects other than the one defined by this configuration file, but that are
+# all added to the same external search index. Each project needs to have a
+# unique id set via EXTERNAL_SEARCH_ID. The search mapping then maps the id of
+# to a relative location where the documentation can be found. The format is:
+# EXTRA_SEARCH_MAPPINGS = tagname1=loc1 tagname2=loc2 ...
+# This tag requires that the tag SEARCHENGINE is set to YES.
+
+EXTRA_SEARCH_MAPPINGS  =
+
 #---------------------------------------------------------------------------
-# configuration options related to the LaTeX output
+# Configuration options related to the LaTeX output
 #---------------------------------------------------------------------------
+
+# If the GENERATE_LATEX tag is set to YES, doxygen will generate LaTeX output.
+# The default value is: YES.
+
 GENERATE_LATEX         = NO
+
+# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. If a
+# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
+# it.
+# The default directory is: latex.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
 LATEX_OUTPUT           = latex
+
+# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be
+# invoked.
+#
+# Note that when not enabling USE_PDFLATEX the default is latex when enabling
+# USE_PDFLATEX the default is pdflatex and when in the later case latex is
+# chosen this is overwritten by pdflatex. For specific output languages the
+# default can have been set differently, this depends on the implementation of
+# the output language.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
 LATEX_CMD_NAME         = latex
+
+# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to generate
+# index for LaTeX.
+# Note: This tag is used in the Makefile / make.bat.
+# See also: LATEX_MAKEINDEX_CMD for the part in the generated output file
+# (.tex).
+# The default file is: makeindex.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
 MAKEINDEX_CMD_NAME     = makeindex
+
+# The LATEX_MAKEINDEX_CMD tag can be used to specify the command name to
+# generate index for LaTeX. In case there is no backslash (\) as first character
+# it will be automatically added in the LaTeX code.
+# Note: This tag is used in the generated output file (.tex).
+# See also: MAKEINDEX_CMD_NAME for the part in the Makefile / make.bat.
+# The default value is: makeindex.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+LATEX_MAKEINDEX_CMD    = makeindex
+
+# If the COMPACT_LATEX tag is set to YES, doxygen generates more compact LaTeX
+# documents. This may be useful for small projects and may help to save some
+# trees in general.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
 COMPACT_LATEX          = NO
+
+# The PAPER_TYPE tag can be used to set the paper type that is used by the
+# printer.
+# Possible values are: a4 (210 x 297 mm), letter (8.5 x 11 inches), legal (8.5 x
+# 14 inches) and executive (7.25 x 10.5 inches).
+# The default value is: a4.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
 PAPER_TYPE             = a4wide
-EXTRA_PACKAGES         = 
-LATEX_HEADER           = 
+
+# The EXTRA_PACKAGES tag can be used to specify one or more LaTeX package names
+# that should be included in the LaTeX output. The package can be specified just
+# by its name or with the correct syntax as to be used with the LaTeX
+# \usepackage command. To get the times font for instance you can specify :
+# EXTRA_PACKAGES=times or EXTRA_PACKAGES={times}
+# To use the option intlimits with the amsmath package you can specify:
+# EXTRA_PACKAGES=[intlimits]{amsmath}
+# If left blank no extra packages will be included.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+EXTRA_PACKAGES         =
+
+# The LATEX_HEADER tag can be used to specify a personal LaTeX header for the
+# generated LaTeX document. The header should contain everything until the first
+# chapter. If it is left blank doxygen will generate a standard header. See
+# section "Doxygen usage" for information on how to let doxygen write the
+# default header to a separate file.
+#
+# Note: Only use a user-defined header if you know what you are doing! The
+# following commands have a special meaning inside the header: $title,
+# $datetime, $date, $doxygenversion, $projectname, $projectnumber,
+# $projectbrief, $projectlogo. Doxygen will replace $title with the empty
+# string, for the replacement values of the other commands the user is referred
+# to HTML_HEADER.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+LATEX_HEADER           =
+
+# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for the
+# generated LaTeX document. The footer should contain everything after the last
+# chapter. If it is left blank doxygen will generate a standard footer. See
+# LATEX_HEADER for more information on how to generate a default footer and what
+# special commands can be used inside the footer.
+#
+# Note: Only use a user-defined footer if you know what you are doing!
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+LATEX_FOOTER           =
+
+# The LATEX_EXTRA_STYLESHEET tag can be used to specify additional user-defined
+# LaTeX style sheets that are included after the standard style sheets created
+# by doxygen. Using this option one can overrule certain style aspects. Doxygen
+# will copy the style sheet files to the output directory.
+# Note: The order of the extra style sheet files is of importance (e.g. the last
+# style sheet in the list overrules the setting of the previous ones in the
+# list).
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+LATEX_EXTRA_STYLESHEET =
+
+# The LATEX_EXTRA_FILES tag can be used to specify one or more extra images or
+# other source files which should be copied to the LATEX_OUTPUT output
+# directory. Note that the files will be copied as-is; there are no commands or
+# markers available.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+LATEX_EXTRA_FILES      =
+
+# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated is
+# prepared for conversion to PDF (using ps2pdf or pdflatex). The PDF file will
+# contain links (just like the HTML output) instead of page references. This
+# makes the output suitable for online browsing using a PDF viewer.
+# The default value is: YES.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
 PDF_HYPERLINKS         = YES
+
+# If the USE_PDFLATEX tag is set to YES, doxygen will use the engine as
+# specified with LATEX_CMD_NAME to generate the PDF file directly from the LaTeX
+# files. Set this option to YES, to get a higher quality PDF documentation.
+#
+# See also section LATEX_CMD_NAME for selecting the engine.
+# The default value is: YES.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
 USE_PDFLATEX           = YES
+
+# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \batchmode
+# command to the generated LaTeX files. This will instruct LaTeX to keep running
+# if errors occur, instead of asking the user for help. This option is also used
+# when generating formulas in HTML.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
 LATEX_BATCHMODE        = NO
+
+# If the LATEX_HIDE_INDICES tag is set to YES then doxygen will not include the
+# index chapters (such as File Index, Compound Index, etc.) in the output.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
 LATEX_HIDE_INDICES     = NO
+
+# If the LATEX_SOURCE_CODE tag is set to YES then doxygen will include source
+# code with syntax highlighting in the LaTeX output.
+#
+# Note that which sources are shown also depends on other settings such as
+# SOURCE_BROWSER.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+LATEX_SOURCE_CODE      = NO
+
+# The LATEX_BIB_STYLE tag can be used to specify the style to use for the
+# bibliography, e.g. plainnat, or ieeetr. See
+# https://en.wikipedia.org/wiki/BibTeX and \cite for more info.
+# The default value is: plain.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+LATEX_BIB_STYLE        = plain
+
+# If the LATEX_TIMESTAMP tag is set to YES then the footer of each generated
+# page will contain the date and time when the page was generated. Setting this
+# to NO can help when comparing the output of multiple runs.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+LATEX_TIMESTAMP        = NO
+
+# The LATEX_EMOJI_DIRECTORY tag is used to specify the (relative or absolute)
+# path from which the emoji images will be read. If a relative path is entered,
+# it will be relative to the LATEX_OUTPUT directory. If left blank the
+# LATEX_OUTPUT directory will be used.
+# This tag requires that the tag GENERATE_LATEX is set to YES.
+
+LATEX_EMOJI_DIRECTORY  =
+
 #---------------------------------------------------------------------------
-# configuration options related to the RTF output
+# Configuration options related to the RTF output
 #---------------------------------------------------------------------------
+
+# If the GENERATE_RTF tag is set to YES, doxygen will generate RTF output. The
+# RTF output is optimized for Word 97 and may not look too pretty with other RTF
+# readers/editors.
+# The default value is: NO.
+
 GENERATE_RTF           = NO
+
+# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. If a
+# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
+# it.
+# The default directory is: rtf.
+# This tag requires that the tag GENERATE_RTF is set to YES.
+
 RTF_OUTPUT             = rtf
+
+# If the COMPACT_RTF tag is set to YES, doxygen generates more compact RTF
+# documents. This may be useful for small projects and may help to save some
+# trees in general.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_RTF is set to YES.
+
 COMPACT_RTF            = NO
+
+# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated will
+# contain hyperlink fields. The RTF file will contain links (just like the HTML
+# output) instead of page references. This makes the output suitable for online
+# browsing using Word or some other Word compatible readers that support those
+# fields.
+#
+# Note: WordPad (write) and others do not support links.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_RTF is set to YES.
+
 RTF_HYPERLINKS         = NO
-RTF_STYLESHEET_FILE    = 
-RTF_EXTENSIONS_FILE    = 
+
+# Load stylesheet definitions from file. Syntax is similar to doxygen's
+# configuration file, i.e. a series of assignments. You only have to provide
+# replacements, missing definitions are set to their default value.
+#
+# See also section "Doxygen usage" for information on how to generate the
+# default style sheet that doxygen normally uses.
+# This tag requires that the tag GENERATE_RTF is set to YES.
+
+RTF_STYLESHEET_FILE    =
+
+# Set optional variables used in the generation of an RTF document. Syntax is
+# similar to doxygen's configuration file. A template extensions file can be
+# generated using doxygen -e rtf extensionFile.
+# This tag requires that the tag GENERATE_RTF is set to YES.
+
+RTF_EXTENSIONS_FILE    =
+
+# If the RTF_SOURCE_CODE tag is set to YES then doxygen will include source code
+# with syntax highlighting in the RTF output.
+#
+# Note that which sources are shown also depends on other settings such as
+# SOURCE_BROWSER.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_RTF is set to YES.
+
+RTF_SOURCE_CODE        = NO
+
 #---------------------------------------------------------------------------
-# configuration options related to the man page output
+# Configuration options related to the man page output
 #---------------------------------------------------------------------------
+
+# If the GENERATE_MAN tag is set to YES, doxygen will generate man pages for
+# classes and files.
+# The default value is: NO.
+
 GENERATE_MAN           = NO
+
+# The MAN_OUTPUT tag is used to specify where the man pages will be put. If a
+# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
+# it. A directory man3 will be created inside the directory specified by
+# MAN_OUTPUT.
+# The default directory is: man.
+# This tag requires that the tag GENERATE_MAN is set to YES.
+
 MAN_OUTPUT             = man
+
+# The MAN_EXTENSION tag determines the extension that is added to the generated
+# man pages. In case the manual section does not start with a number, the number
+# 3 is prepended. The dot (.) at the beginning of the MAN_EXTENSION tag is
+# optional.
+# The default value is: .3.
+# This tag requires that the tag GENERATE_MAN is set to YES.
+
 MAN_EXTENSION          = .3
+
+# The MAN_SUBDIR tag determines the name of the directory created within
+# MAN_OUTPUT in which the man pages are placed. If defaults to man followed by
+# MAN_EXTENSION with the initial . removed.
+# This tag requires that the tag GENERATE_MAN is set to YES.
+
+MAN_SUBDIR             =
+
+# If the MAN_LINKS tag is set to YES and doxygen generates man output, then it
+# will generate one additional man file for each entity documented in the real
+# man page(s). These additional files only source the real man page, but without
+# them the man command would be unable to find the correct page.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_MAN is set to YES.
+
 MAN_LINKS              = NO
+
 #---------------------------------------------------------------------------
-# configuration options related to the XML output
+# Configuration options related to the XML output
 #---------------------------------------------------------------------------
+
+# If the GENERATE_XML tag is set to YES, doxygen will generate an XML file that
+# captures the structure of the code including all documentation.
+# The default value is: NO.
+
 GENERATE_XML           = NO
+
+# The XML_OUTPUT tag is used to specify where the XML pages will be put. If a
+# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
+# it.
+# The default directory is: xml.
+# This tag requires that the tag GENERATE_XML is set to YES.
+
 XML_OUTPUT             = xml
-XML_SCHEMA             = 
-XML_DTD                = 
+
+# If the XML_PROGRAMLISTING tag is set to YES, doxygen will dump the program
+# listings (including syntax highlighting and cross-referencing information) to
+# the XML output. Note that enabling this will significantly increase the size
+# of the XML output.
+# The default value is: YES.
+# This tag requires that the tag GENERATE_XML is set to YES.
+
 XML_PROGRAMLISTING     = YES
+
+# If the XML_NS_MEMB_FILE_SCOPE tag is set to YES, doxygen will include
+# namespace members in file scope as well, matching the HTML output.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_XML is set to YES.
+
+XML_NS_MEMB_FILE_SCOPE = NO
+
+#---------------------------------------------------------------------------
+# Configuration options related to the DOCBOOK output
 #---------------------------------------------------------------------------
-# configuration options for the AutoGen Definitions output
+
+# If the GENERATE_DOCBOOK tag is set to YES, doxygen will generate Docbook files
+# that can be used to generate PDF.
+# The default value is: NO.
+
+GENERATE_DOCBOOK       = NO
+
+# The DOCBOOK_OUTPUT tag is used to specify where the Docbook pages will be put.
+# If a relative path is entered the value of OUTPUT_DIRECTORY will be put in
+# front of it.
+# The default directory is: docbook.
+# This tag requires that the tag GENERATE_DOCBOOK is set to YES.
+
+DOCBOOK_OUTPUT         = docbook
+
+# If the DOCBOOK_PROGRAMLISTING tag is set to YES, doxygen will include the
+# program listings (including syntax highlighting and cross-referencing
+# information) to the DOCBOOK output. Note that enabling this will significantly
+# increase the size of the DOCBOOK output.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_DOCBOOK is set to YES.
+
+DOCBOOK_PROGRAMLISTING = NO
+
 #---------------------------------------------------------------------------
+# Configuration options for the AutoGen Definitions output
+#---------------------------------------------------------------------------
+
+# If the GENERATE_AUTOGEN_DEF tag is set to YES, doxygen will generate an
+# AutoGen Definitions (see http://autogen.sourceforge.net/) file that captures
+# the structure of the code including all documentation. Note that this feature
+# is still experimental and incomplete at the moment.
+# The default value is: NO.
+
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+
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-# configuration options related to the Perl module output
+# Configuration options related to the Perl module output
 #---------------------------------------------------------------------------
+
+# If the GENERATE_PERLMOD tag is set to YES, doxygen will generate a Perl module
+# file that captures the structure of the code including all documentation.
+#
+# Note that this feature is still experimental and incomplete at the moment.
+# The default value is: NO.
+
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+
+# If the PERLMOD_LATEX tag is set to YES, doxygen will generate the necessary
+# Makefile rules, Perl scripts and LaTeX code to be able to generate PDF and DVI
+# output from the Perl module output.
+# The default value is: NO.
+# This tag requires that the tag GENERATE_PERLMOD is set to YES.
+
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+
+# If the PERLMOD_PRETTY tag is set to YES, the Perl module output will be nicely
+# formatted so it can be parsed by a human reader. This is useful if you want to
+# understand what is going on. On the other hand, if this tag is set to NO, the
+# size of the Perl module output will be much smaller and Perl will parse it
+# just the same.
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+# This tag requires that the tag GENERATE_PERLMOD is set to YES.
+
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-PERLMOD_MAKEVAR_PREFIX = 
+
+# The names of the make variables in the generated doxyrules.make file are
+# prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. This is useful
+# so different doxyrules.make files included by the same Makefile don't
+# overwrite each other's variables.
+# This tag requires that the tag GENERATE_PERLMOD is set to YES.
+
+PERLMOD_MAKEVAR_PREFIX =
+
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+# Configuration options related to the preprocessor
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+
+# If the ENABLE_PREPROCESSING tag is set to YES, doxygen will evaluate all
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+
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+# in the source code. If set to NO, only conditional compilation will be
+# performed. Macro expansion can be done in a controlled way by setting
+# EXPAND_ONLY_PREDEF to YES.
+# The default value is: NO.
+# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
+
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+# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES then
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+# EXPAND_AS_DEFINED tags.
+# The default value is: NO.
+# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
+
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+# INCLUDE_PATH will be searched if a #include is found.
+# The default value is: YES.
+# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
+
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+
+# The INCLUDE_PATH tag can be used to specify one or more directories that
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+# preprocessor.
+# This tag requires that the tag SEARCH_INCLUDES is set to YES.
+
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+
+# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard
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+# used.
+# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
+
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-PREDEFINED             = 
-EXPAND_AS_DEFINED      = 
+
+# The PREDEFINED tag can be used to specify one or more macro names that are
+# defined before the preprocessor is started (similar to the -D option of e.g.
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+# recursively expanded use the := operator instead of the = operator.
+# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
+
+PREDEFINED             =
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+# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then this
+# tag can be used to specify a list of macro names that should be expanded. The
+# macro definition that is found in the sources will be used. Use the PREDEFINED
+# tag if you want to use a different macro definition that overrules the
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+# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
+
+EXPAND_AS_DEFINED      =
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+# If the SKIP_FUNCTION_MACROS tag is set to YES then doxygen's preprocessor will
+# remove all references to function-like macros that are alone on a line, have
+# an all uppercase name, and do not end with a semicolon. Such function macros
+# are typically used for boiler-plate code, and will confuse the parser if not
+# removed.
+# The default value is: YES.
+# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
+
 SKIP_FUNCTION_MACROS   = YES
+
 #---------------------------------------------------------------------------
-# Configuration::additions related to external references   
+# Configuration options related to external references
 #---------------------------------------------------------------------------
-TAGFILES               = 
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+
+# The TAGFILES tag can be used to specify one or more tag files. For each tag
+# file the location of the external documentation should be added. The format of
+# a tag file without this location is as follows:
+# TAGFILES = file1 file2 ...
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+# where loc1 and loc2 can be relative or absolute paths or URLs. See the
+# section "Linking to external documentation" for more information about the use
+# of tag files.
+# Note: Each tag file must have a unique name (where the name does NOT include
+# the path). If a tag file is not located in the directory in which doxygen is
+# run, you must also specify the path to the tagfile here.
+
+TAGFILES               =
+
+# When a file name is specified after GENERATE_TAGFILE, doxygen will create a
+# tag file that is based on the input files it reads. See section "Linking to
+# external documentation" for more information about the usage of tag files.
+
+GENERATE_TAGFILE       =
+
+# If the ALLEXTERNALS tag is set to YES, all external class will be listed in
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+# listed.
+# The default value is: NO.
+
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+
+# If the EXTERNAL_GROUPS tag is set to YES, all external groups will be listed
+# in the modules index. If set to NO, only the current project's groups will be
+# listed.
+# The default value is: YES.
+
 EXTERNAL_GROUPS        = YES
-PERL_PATH              = /usr/bin/perl
+
+# If the EXTERNAL_PAGES tag is set to YES, all external pages will be listed in
+# the related pages index. If set to NO, only the current project's pages will
+# be listed.
+# The default value is: YES.
+
+EXTERNAL_PAGES         = YES
+
 #---------------------------------------------------------------------------
-# Configuration options related to the dot tool   
+# Configuration options related to the dot tool
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+
+# If the CLASS_DIAGRAMS tag is set to YES, doxygen will generate a class diagram
+# (in HTML and LaTeX) for classes with base or super classes. Setting the tag to
+# NO turns the diagrams off. Note that this option also works with HAVE_DOT
+# disabled, but it is recommended to install and use dot, since it yields more
+# powerful graphs.
+# The default value is: YES.
+
 CLASS_DIAGRAMS         = NO
+
+# You can include diagrams made with dia in doxygen documentation. Doxygen will
+# then run dia to produce the diagram and insert it in the documentation. The
+# DIA_PATH tag allows you to specify the directory where the dia binary resides.
+# If left empty dia is assumed to be found in the default search path.
+
+DIA_PATH               =
+
+# If set to YES the inheritance and collaboration graphs will hide inheritance
+# and usage relations if the target is undocumented or is not a class.
+# The default value is: YES.
+
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+
+# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is
+# available from the path. This tool is part of Graphviz (see:
+# http://www.graphviz.org/), a graph visualization toolkit from AT&T and Lucent
+# Bell Labs. The other options in this section have no effect if this option is
+# set to NO
+# The default value is: NO.
+
 HAVE_DOT               = NO
+
+# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is allowed
+# to run in parallel. When set to 0 doxygen will base this on the number of
+# processors available in the system. You can set it explicitly to a value
+# larger than 0 to get control over the balance between CPU load and processing
+# speed.
+# Minimum value: 0, maximum value: 32, default value: 0.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
+DOT_NUM_THREADS        = 0
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+# When you want a differently looking font in the dot files that doxygen
+# generates you can specify the font name using DOT_FONTNAME. You need to make
+# sure dot is able to find the font, which can be done by putting it in a
+# standard location or by setting the DOTFONTPATH environment variable or by
+# setting DOT_FONTPATH to the directory containing the font.
+# The default value is: Helvetica.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
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-DOT_FONTPATH           = 
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+# The DOT_FONTSIZE tag can be used to set the size (in points) of the font of
+# dot graphs.
+# Minimum value: 4, maximum value: 24, default value: 10.
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+# By default doxygen will tell dot to use the default font as specified with
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+# the path where dot can find it using this tag.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
+DOT_FONTPATH           =
+
+# If the CLASS_GRAPH tag is set to YES then doxygen will generate a graph for
+# each documented class showing the direct and indirect inheritance relations.
+# Setting this tag to YES will force the CLASS_DIAGRAMS tag to NO.
+# The default value is: YES.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
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+# If the COLLABORATION_GRAPH tag is set to YES then doxygen will generate a
+# graph for each documented class showing the direct and indirect implementation
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+# This tag requires that the tag HAVE_DOT is set to YES.
+
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+# If the GROUP_GRAPHS tag is set to YES then doxygen will generate a graph for
+# groups, showing the direct groups dependencies.
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+# This tag requires that the tag HAVE_DOT is set to YES.
+
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+
+# If the UML_LOOK tag is set to YES, doxygen will generate inheritance and
+# collaboration diagrams in a style similar to the OMG's Unified Modeling
+# Language.
+# The default value is: NO.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
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+
+# If the UML_LOOK tag is enabled, the fields and methods are shown inside the
+# class node. If there are many fields or methods and many nodes the graph may
+# become too big to be useful. The UML_LIMIT_NUM_FIELDS threshold limits the
+# number of items for each type to make the size more manageable. Set this to 0
+# for no limit. Note that the threshold may be exceeded by 50% before the limit
+# is enforced. So when you set the threshold to 10, up to 15 fields may appear,
+# but if the number exceeds 15, the total amount of fields shown is limited to
+# 10.
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+# This tag requires that the tag UML_LOOK is set to YES.
+
+UML_LIMIT_NUM_FIELDS   = 10
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+# If the DOT_UML_DETAILS tag is set to NO, doxygen will show attributes and
+# methods without types and arguments in the UML graphs. If the DOT_UML_DETAILS
+# tag is set to YES, doxygen will add type and arguments for attributes and
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+# will not generate fields with class member information in the UML graphs. The
+# class diagrams will look similar to the default class diagrams but using UML
+# notation for the relationships.
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+# This tag requires that the tag UML_LOOK is set to YES.
+
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+# to display on a single line. If the actual line length exceeds this threshold
+# significantly it will wrapped across multiple lines. Some heuristics are apply
+# to avoid ugly line breaks.
+# Minimum value: 0, maximum value: 1000, default value: 17.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
+DOT_WRAP_THRESHOLD     = 17
+
+# If the TEMPLATE_RELATIONS tag is set to YES then the inheritance and
+# collaboration graphs will show the relations between templates and their
+# instances.
+# The default value is: NO.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 TEMPLATE_RELATIONS     = NO
+
+# If the INCLUDE_GRAPH, ENABLE_PREPROCESSING and SEARCH_INCLUDES tags are set to
+# YES then doxygen will generate a graph for each documented file showing the
+# direct and indirect include dependencies of the file with other documented
+# files.
+# The default value is: YES.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 INCLUDE_GRAPH          = YES
+
+# If the INCLUDED_BY_GRAPH, ENABLE_PREPROCESSING and SEARCH_INCLUDES tags are
+# set to YES then doxygen will generate a graph for each documented file showing
+# the direct and indirect include dependencies of the file with other documented
+# files.
+# The default value is: YES.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 INCLUDED_BY_GRAPH      = YES
+
+# If the CALL_GRAPH tag is set to YES then doxygen will generate a call
+# dependency graph for every global function or class method.
+#
+# Note that enabling this option will significantly increase the time of a run.
+# So in most cases it will be better to enable call graphs for selected
+# functions only using the \callgraph command. Disabling a call graph can be
+# accomplished by means of the command \hidecallgraph.
+# The default value is: NO.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 CALL_GRAPH             = NO
+
+# If the CALLER_GRAPH tag is set to YES then doxygen will generate a caller
+# dependency graph for every global function or class method.
+#
+# Note that enabling this option will significantly increase the time of a run.
+# So in most cases it will be better to enable caller graphs for selected
+# functions only using the \callergraph command. Disabling a caller graph can be
+# accomplished by means of the command \hidecallergraph.
+# The default value is: NO.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 CALLER_GRAPH           = NO
+
+# If the GRAPHICAL_HIERARCHY tag is set to YES then doxygen will graphical
+# hierarchy of all classes instead of a textual one.
+# The default value is: YES.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 GRAPHICAL_HIERARCHY    = YES
+
+# If the DIRECTORY_GRAPH tag is set to YES then doxygen will show the
+# dependencies a directory has on other directories in a graphical way. The
+# dependency relations are determined by the #include relations between the
+# files in the directories.
+# The default value is: YES.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 DIRECTORY_GRAPH        = YES
+
+# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images
+# generated by dot. For an explanation of the image formats see the section
+# output formats in the documentation of the dot tool (Graphviz (see:
+# http://www.graphviz.org/)).
+# Note: If you choose svg you need to set HTML_FILE_EXTENSION to xhtml in order
+# to make the SVG files visible in IE 9+ (other browsers do not have this
+# requirement).
+# Possible values are: png, jpg, gif, svg, png:gd, png:gd:gd, png:cairo,
+# png:cairo:gd, png:cairo:cairo, png:cairo:gdiplus, png:gdiplus and
+# png:gdiplus:gdiplus.
+# The default value is: png.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 DOT_IMAGE_FORMAT       = png
-DOTFILE_DIRS           = 
+
+# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to
+# enable generation of interactive SVG images that allow zooming and panning.
+#
+# Note that this requires a modern browser other than Internet Explorer. Tested
+# and working are Firefox, Chrome, Safari, and Opera.
+# Note: For IE 9+ you need to set HTML_FILE_EXTENSION to xhtml in order to make
+# the SVG files visible. Older versions of IE do not have SVG support.
+# The default value is: NO.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
+INTERACTIVE_SVG        = NO
+
+# The DOT_PATH tag can be used to specify the path where the dot tool can be
+# found. If left blank, it is assumed the dot tool can be found in the path.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
+DOT_PATH               =
+
+# The DOTFILE_DIRS tag can be used to specify one or more directories that
+# contain dot files that are included in the documentation (see the \dotfile
+# command).
+# This tag requires that the tag HAVE_DOT is set to YES.
+
+DOTFILE_DIRS           =
+
+# The MSCFILE_DIRS tag can be used to specify one or more directories that
+# contain msc files that are included in the documentation (see the \mscfile
+# command).
+
+MSCFILE_DIRS           =
+
+# The DIAFILE_DIRS tag can be used to specify one or more directories that
+# contain dia files that are included in the documentation (see the \diafile
+# command).
+
+DIAFILE_DIRS           =
+
+# When using plantuml, the PLANTUML_JAR_PATH tag should be used to specify the
+# path where java can find the plantuml.jar file. If left blank, it is assumed
+# PlantUML is not used or called during a preprocessing step. Doxygen will
+# generate a warning when it encounters a \startuml command in this case and
+# will not generate output for the diagram.
+
+PLANTUML_JAR_PATH      =
+
+# When using plantuml, the PLANTUML_CFG_FILE tag can be used to specify a
+# configuration file for plantuml.
+
+PLANTUML_CFG_FILE      =
+
+# When using plantuml, the specified paths are searched for files specified by
+# the !include statement in a plantuml block.
+
+PLANTUML_INCLUDE_PATH  =
+
+# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of nodes
+# that will be shown in the graph. If the number of nodes in a graph becomes
+# larger than this value, doxygen will truncate the graph, which is visualized
+# by representing a node as a red box. Note that doxygen if the number of direct
+# children of the root node in a graph is already larger than
+# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note that
+# the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH.
+# Minimum value: 0, maximum value: 10000, default value: 50.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 DOT_GRAPH_MAX_NODES    = 50
+
+# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the graphs
+# generated by dot. A depth value of 3 means that only nodes reachable from the
+# root by following a path via at most 3 edges will be shown. Nodes that lay
+# further from the root node will be omitted. Note that setting this option to 1
+# or 2 may greatly reduce the computation time needed for large code bases. Also
+# note that the size of a graph can be further restricted by
+# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction.
+# Minimum value: 0, maximum value: 1000, default value: 0.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 MAX_DOT_GRAPH_DEPTH    = 1000
+
+# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent
+# background. This is disabled by default, because dot on Windows does not seem
+# to support this out of the box.
+#
+# Warning: Depending on the platform used, enabling this option may lead to
+# badly anti-aliased labels on the edges of a graph (i.e. they become hard to
+# read).
+# The default value is: NO.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 DOT_TRANSPARENT        = NO
+
+# Set the DOT_MULTI_TARGETS tag to YES to allow dot to generate multiple output
+# files in one run (i.e. multiple -o and -T options on the command line). This
+# makes dot run faster, but since only newer versions of dot (>1.8.10) support
+# this, this feature is disabled by default.
+# The default value is: NO.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 DOT_MULTI_TARGETS      = NO
+
+# If the GENERATE_LEGEND tag is set to YES doxygen will generate a legend page
+# explaining the meaning of the various boxes and arrows in the dot generated
+# graphs.
+# The default value is: YES.
+# This tag requires that the tag HAVE_DOT is set to YES.
+
 GENERATE_LEGEND        = YES
+
+# If the DOT_CLEANUP tag is set to YES, doxygen will remove the intermediate
+# files that are used to generate the various graphs.
+#
+# Note: This setting is not only used for dot files but also for msc and
+# plantuml temporary files.
+# The default value is: YES.
+
 DOT_CLEANUP            = YES
-#---------------------------------------------------------------------------
-# Configuration::additions related to the search engine   
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-SEARCHENGINE           = YES
diff --git a/modules/bindings/src/USalign/MMalign.cpp b/modules/bindings/src/USalign/MMalign.cpp
index 886cb76000e3d0aa66f41b2ec7b70d0a92647790..20f8308ab31d7e69f73f5c67237fa1c40f72cc0f 100644
--- a/modules/bindings/src/USalign/MMalign.cpp
+++ b/modules/bindings/src/USalign/MMalign.cpp
@@ -9,7 +9,7 @@ void print_version()
     cout << 
 "\n"
 " **********************************************************************\n"
-" * MM-align (Version 20220412): complex structure alignment           *\n"
+" * MM-align (Version 20231222): complex structure alignment           *\n"
 " * References: S Mukherjee, Y Zhang. Nucl Acids Res 37(11):e83 (2009) *\n"
 " * Please email comments and suggestions to yangzhanglab@umich.edu    *\n"
 " **********************************************************************"
@@ -360,6 +360,8 @@ int main(int argc, char *argv[])
         len_na=(xlen_na+ylen_na)/2;
     }
 
+    map<int,int> chainmap;
+
     /* perform monomer alignment if there is only one chain */
     if (xa_vec.size()==1 && ya_vec.size()==1)
     {
@@ -638,11 +640,49 @@ int main(int argc, char *argv[])
                               // score was from monomeric chain superpositions
     int max_iter=5-(int)((len_aa+len_na)/200);
     if (max_iter<2) max_iter=2;
-    MMalign_iter(max_total_score, max_iter, xa_vec, ya_vec, seqx_vec, seqy_vec,
-        secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec, ylen_vec,
-        xa, ya, seqx, seqy, secx, secy, len_aa, len_na, chain1_num, chain2_num,
-        TMave_mat, seqxA_mat, seqyA_mat, assign1_list, assign2_list, sequence,
-        d0_scale, fast_opt);
+    MMalign_iter(max_total_score, max_iter, xa_vec, ya_vec,
+        seqx_vec, seqy_vec, secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec,
+        ylen_vec, xa, ya, seqx, seqy, secx, secy, len_aa, len_na, chain1_num,
+        chain2_num, TMave_mat, seqxA_mat, seqyA_mat, assign1_list, assign2_list,
+        sequence, d0_scale, fast_opt, chainmap);
+
+    if (aln_chain_num>=4 && is_oligomer && chainmap.size()==0) // oligomer alignment
+    {
+        MMalign_final(xname.substr(dir1_opt.size()), yname.substr(dir2_opt.size()),
+            chainID_list1, chainID_list2,
+            fname_super, fname_lign, fname_matrix,
+            xa_vec, ya_vec, seqx_vec, seqy_vec,
+            secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec, ylen_vec,
+            xa, ya, seqx, seqy, secx, secy, len_aa, len_na,
+            chain1_num, chain2_num, TMave_mat,
+            seqxA_mat, seqM_mat, seqyA_mat, assign1_list, assign2_list, sequence,
+            d0_scale, 1, 0, 5, ter_opt, split_opt,
+            0, 0, true, true, mirror_opt, resi_vec1, resi_vec2);
+
+
+        /* extract centroid coordinates */
+        double **xcentroids;
+        double **ycentroids;
+        NewArray(&xcentroids, chain1_num, 3);
+        NewArray(&ycentroids, chain2_num, 3);
+        double d0MM=getmin(
+            calculate_centroids(xa_vec, chain1_num, xcentroids),
+            calculate_centroids(ya_vec, chain2_num, ycentroids));
+
+        /* refine enhanced greedy search with centroid superposition */
+        //double het_deg=check_heterooligomer(TMave_mat, chain1_num, chain2_num);
+        homo_refined_greedy_search(TMave_mat, assign1_list,
+            assign2_list, chain1_num, chain2_num, xcentroids,
+            ycentroids, d0MM, len_aa+len_na, ut_mat);
+
+        hetero_refined_greedy_search(TMave_mat, assign1_list,
+            assign2_list, chain1_num, chain2_num, xcentroids,
+            ycentroids, d0MM, len_aa+len_na);
+
+        /* clean up */
+        DeleteArray(&xcentroids, chain1_num);
+        DeleteArray(&ycentroids, chain2_num);
+    }
 
     /* sometime MMalign_iter is even worse than monomer alignment */
     if (max_total_score<maxTMmono)
@@ -667,7 +707,7 @@ int main(int argc, char *argv[])
             secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec, ylen_vec,
             xa, ya, seqx, seqy, secx, secy, len_aa, len_na, chain1_num, chain2_num,
             TMave_mat, seqxA_mat, seqyA_mat, assign1_list, assign2_list, sequence,
-            d0_scale, fast_opt);
+            d0_scale, fast_opt, chainmap);
     }
 
     /* perform cross chain alignment
diff --git a/modules/bindings/src/USalign/MMalign.h b/modules/bindings/src/USalign/MMalign.h
index d9b1fb19f9ffbaafdf303a5f334a9fc6ec7258a5..71b1f784aad2493a5258e3e78692ca45bda53ad3 100644
--- a/modules/bindings/src/USalign/MMalign.h
+++ b/modules/bindings/src/USalign/MMalign.h
@@ -1495,13 +1495,12 @@ void MMalign_final(
 
     if (!full_opt) return;
 
+    if (outfmt_opt<=2)
     cout<<"# End of alignment for full complex. The following blocks list alignments for individual chains."<<endl;
 
     /* re-compute chain level alignment */
     for (i=0;i<chain1_num;i++)
     {
-        j=assign1_list[i];
-        if (j<0) continue;
         xlen=xlen_vec[i];
         seqx = new char[xlen+1];
         secx = new char[xlen+1];
@@ -1513,67 +1512,71 @@ void MMalign_final(
         NewArray(&xt, xlen, 3);
         do_rotation(xa, xt, xlen, t0, u0);
 
-        ylen=ylen_vec[j];
-        if (ylen<3)
+        for (j=0;j<chain2_num;j++)
         {
-            TMave_mat[i][j]=-1;
-            continue;
+            ylen=ylen_vec[j];
+            if (ylen<3)
+            {
+                TMave_mat[i][j]=-1;
+                continue;
+            }
+            seqy = new char[ylen+1];
+            secy = new char[ylen+1];
+            NewArray(&ya, ylen, 3);
+            copy_chain_data(ya_vec[j],seqy_vec[j],secy_vec[j],
+                ylen,ya,seqy,secy);
+        
+            /* declare variable specific to this pair of TMalign */
+            d0_out=5.0;
+            rmsd0 = 0.0;
+            Liden=0;
+            int *invmap = new int[ylen+1];
+            seqM="";
+            seqxA="";
+            seqyA="";
+            double Lnorm_ass=len_aa;
+            if (mol_vec1[i]+mol_vec2[j]>0) Lnorm_ass=len_na;
+            sequence[0]=seqxA_mat[i][j];
+            sequence[1]=seqyA_mat[i][j];
+        
+            /* entry function for structure alignment */
+            se_main(xt, ya, seqx, seqy, TM1, TM2, TM3, TM4, TM5,
+                d0_0, TM_0, d0A, d0B, d0u, d0a, d0_out, seqM, seqxA, seqyA,
+                rmsd0, L_ali, Liden, TM_ali, rmsd_ali, n_ali, n_ali8,
+                xlen, ylen, sequence, Lnorm_ass, d0_scale,
+                1, a_opt, 2, d_opt, mol_vec1[i]+mol_vec2[j], 1, invmap);
+        
+            //TM2=TM4*Lnorm_ass/xlen;
+            //TM1=TM4*Lnorm_ass/ylen;
+            //d0A=d0u;
+            //d0B=d0u;
+            TMave_mat[i][j]=TM4*Lnorm_ass;
+        
+            /* print result */
+            if (j==assign1_list[i]) output_results(xname, yname,
+                chainID_list1[i].c_str(), chainID_list2[j].c_str(),
+                xlen, ylen, t0, u0, TM1, TM2, TM3, TM4, TM5, rmsd0, d0_out,
+                seqM_mat[i][j].c_str(), seqxA_mat[i][j].c_str(),
+                seqyA_mat[i][j].c_str(), Liden, n_ali8, L_ali, TM_ali, rmsd_ali,
+                TM_0, d0_0, d0A, d0B, Lnorm_ass, d0_scale, d0a, d0u, 
+                "", outfmt_opt, ter_opt, false, split_opt, 0,
+                "", false, a_opt, false, d_opt, 0, resi_vec1, resi_vec2);
+        
+            /* clean up */
+            seqxA.clear();
+            seqM.clear();
+            seqyA.clear();
+            sequence[0].clear();
+            sequence[1].clear();
+            delete[]seqy;
+            delete[]secy;
+            DeleteArray(&ya,ylen);
+            delete[]invmap;
         }
-        seqy = new char[ylen+1];
-        secy = new char[ylen+1];
-        NewArray(&ya, ylen, 3);
-        copy_chain_data(ya_vec[j],seqy_vec[j],secy_vec[j],
-            ylen,ya,seqy,secy);
-
-        /* declare variable specific to this pair of TMalign */
-        d0_out=5.0;
-        rmsd0 = 0.0;
-        Liden=0;
-        int *invmap = new int[ylen+1];
-        seqM="";
-        seqxA="";
-        seqyA="";
-        double Lnorm_ass=len_aa;
-        if (mol_vec1[i]+mol_vec2[j]>0) Lnorm_ass=len_na;
-        sequence[0]=seqxA_mat[i][j];
-        sequence[1]=seqyA_mat[i][j];
-
-        /* entry function for structure alignment */
-        se_main(xt, ya, seqx, seqy, TM1, TM2, TM3, TM4, TM5,
-            d0_0, TM_0, d0A, d0B, d0u, d0a, d0_out, seqM, seqxA, seqyA,
-            rmsd0, L_ali, Liden, TM_ali, rmsd_ali, n_ali, n_ali8,
-            xlen, ylen, sequence, Lnorm_ass, d0_scale,
-            1, a_opt, 2, d_opt, mol_vec1[i]+mol_vec2[j], 1, invmap);
-
-        //TM2=TM4*Lnorm_ass/xlen;
-        //TM1=TM4*Lnorm_ass/ylen;
-        //d0A=d0u;
-        //d0B=d0u;
-
-        /* print result */
-        output_results(xname, yname,
-            chainID_list1[i].c_str(), chainID_list2[j].c_str(),
-            xlen, ylen, t0, u0, TM1, TM2, TM3, TM4, TM5, rmsd0, d0_out,
-            seqM_mat[i][j].c_str(), seqxA_mat[i][j].c_str(),
-            seqyA_mat[i][j].c_str(), Liden, n_ali8, L_ali, TM_ali, rmsd_ali,
-            TM_0, d0_0, d0A, d0B, Lnorm_ass, d0_scale, d0a, d0u, 
-            "", outfmt_opt, ter_opt, false, split_opt, 0,
-            "", false, a_opt, false, d_opt, 0, resi_vec1, resi_vec2);
-
-        /* clean up */
-        seqxA.clear();
-        seqM.clear();
-        seqyA.clear();
-        sequence[0].clear();
-        sequence[1].clear();
-        delete[]seqy;
-        delete[]secy;
-        DeleteArray(&ya,ylen);
         delete[]seqx;
         delete[]secx;
         DeleteArray(&xa,xlen);
         DeleteArray(&xt,xlen);
-        delete[]invmap;
     }
     sequence.clear();
     return;
@@ -1621,7 +1624,7 @@ void MMalign_iter(double & max_total_score, const int max_iter,
     int len_aa, int len_na, int chain1_num, int chain2_num, double **TMave_mat,
     vector<vector<string> >&seqxA_mat, vector<vector<string> >&seqyA_mat,
     int *assign1_list, int *assign2_list, vector<string>&sequence,
-    double d0_scale, bool fast_opt)
+    double d0_scale, bool fast_opt, map<int,int> &chainmap)
 {
     /* tmp assignment */
     double total_score;
@@ -1637,7 +1640,7 @@ void MMalign_iter(double & max_total_score, const int max_iter,
     copy_chain_assign_data(chain1_num, chain2_num, sequence_tmp,
         seqxA_mat, seqyA_mat, assign1_list, assign2_list, TMave_mat,
         seqxA_tmp, seqyA_tmp, assign1_tmp,  assign2_tmp,  TMave_tmp);
-    
+
     for (int iter=0;iter<max_iter;iter++)
     {
         total_score=MMalign_search(xa_vec, ya_vec, seqx_vec, seqy_vec,
@@ -1646,14 +1649,25 @@ void MMalign_iter(double & max_total_score, const int max_iter,
             chain1_num, chain2_num, 
             TMave_tmp, seqxA_tmp, seqyA_tmp, assign1_tmp, assign2_tmp,
             sequence, d0_scale, fast_opt);
+        if (chainmap.size())
+        {
+            int i,j;
+            for (i=0;i<chain1_num;i++) for (j=0;j<chain2_num;j++)
+                if (!chainmap.count(i) || chainmap[i]!=j) TMave_tmp[i][j]=-1;
+        }
         total_score=enhanced_greedy_search(TMave_tmp, assign1_tmp,
             assign2_tmp, chain1_num, chain2_num);
         //if (total_score<=0) PrintErrorAndQuit("ERROR! No assignable chain");
         if (total_score<=max_total_score) break;
         max_total_score=total_score;
-        copy_chain_assign_data(chain1_num, chain2_num, sequence,
-            seqxA_tmp, seqyA_tmp, assign1_tmp,  assign2_tmp,  TMave_tmp,
-            seqxA_mat, seqyA_mat, assign1_list, assign2_list, TMave_mat);
+        if (chainmap.size())
+            copy_chain_assign_data(chain1_num, chain2_num, sequence,
+                seqxA_tmp, seqyA_tmp, assign1_list, assign2_list, TMave_tmp,
+                seqxA_mat, seqyA_mat, assign1_tmp,  assign2_tmp,  TMave_mat);
+        else
+            copy_chain_assign_data(chain1_num, chain2_num, sequence,
+                seqxA_tmp, seqyA_tmp, assign1_tmp,  assign2_tmp,  TMave_tmp,
+                seqxA_mat, seqyA_mat, assign1_list, assign2_list, TMave_mat);
     }
 
     /* clean up everything */
@@ -2831,7 +2845,7 @@ void MMalign_cross(double & max_total_score, const int max_iter,
     int len_aa, int len_na, int chain1_num, int chain2_num, double **TMave_mat,
     vector<vector<string> >&seqxA_mat, vector<vector<string> >&seqyA_mat,
     int *assign1_list, int *assign2_list, vector<string>&sequence,
-    double d0_scale, bool fast_opt)
+    double d0_scale, bool fast_opt, map<int,int> &chainmap)
 {
     /* tmp assignment */
     int *assign1_tmp, *assign2_tmp;
@@ -2865,7 +2879,7 @@ void MMalign_cross(double & max_total_score, const int max_iter,
         secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec, ylen_vec,
         xa, ya, seqx, seqy, secx, secy, len_aa, len_na, chain1_num, chain2_num,
         TMave_mat, seqxA_mat, seqyA_mat, assign1_list, assign2_list, sequence,
-        d0_scale, fast_opt);
+        d0_scale, fast_opt, chainmap);
 
     /* clean up everything */
     delete [] assign1_tmp;
diff --git a/modules/bindings/src/USalign/OST_INFO b/modules/bindings/src/USalign/OST_INFO
index 7c8299cdd700e97656d25a6aa9083e0945d15e8c..888d01eb049fa676cc33862bb5e514e7257e7132 100644
--- a/modules/bindings/src/USalign/OST_INFO
+++ b/modules/bindings/src/USalign/OST_INFO
@@ -1,6 +1,6 @@
-Source code has been cloned Nov 14 2023 from:
+Source code has been cloned Feb 6 2024 from:
 
 https://github.com/pylelab/USalign
 
 last commit:
-58b42af9d58436279c21b4f4074db87f072fcc21
+444144c4edf0b43b9f573a1a4b8a0692c4c24ab3
diff --git a/modules/bindings/src/USalign/USalign.cpp b/modules/bindings/src/USalign/USalign.cpp
index 151e3ca48dfabfc95768a058b6791d21e713a7ab..5f712642dc971835473e34cc7ec49d24340cc9d6 100644
--- a/modules/bindings/src/USalign/USalign.cpp
+++ b/modules/bindings/src/USalign/USalign.cpp
@@ -11,7 +11,7 @@ void print_version()
     cout << 
 "\n"
 " ********************************************************************\n"
-" * US-align (Version 20230609)                                      *\n"
+" * US-align (Version 20231222)                                      *\n"
 " * Universal Structure Alignment of Proteins and Nucleic Acids      *\n"
 " * Reference: C Zhang, M Shine, AM Pyle, Y Zhang. (2022) Nat Methods*\n"
 " * Please email comments and suggestions to zhang@zhanggroup.org    *\n"
@@ -742,7 +742,7 @@ int MMalign(const string &xname, const string &yname,
                 TMave_mat[i][j]=-1;
                 continue;
             }
-            if (chainmap.size() && chainmap[i]!=j)
+            if (chainmap.size() && (!chainmap.count(i) || chainmap[i]!=j))
             {
                 TMave_mat[i][j]=-1;
                 continue;
@@ -893,7 +893,7 @@ int MMalign(const string &xname, const string &yname,
         hetero_refined_greedy_search(TMave_mat, assign1_list,
             assign2_list, chain1_num, chain2_num, xcentroids,
             ycentroids, d0MM, len_aa+len_na);
-        
+
         /* clean up */
         DeleteArray(&xcentroids, chain1_num);
         DeleteArray(&ycentroids, chain2_num);
@@ -922,7 +922,45 @@ int MMalign(const string &xname, const string &yname,
         seqx_vec, seqy_vec, secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec,
         ylen_vec, xa, ya, seqx, seqy, secx, secy, len_aa, len_na, chain1_num,
         chain2_num, TMave_mat, seqxA_mat, seqyA_mat, assign1_list, assign2_list,
-        sequence, d0_scale, fast_opt);
+        sequence, d0_scale, fast_opt, chainmap);
+    
+    if (byresi_opt && aln_chain_num>=4 && is_oligomer && chainmap.size()==0) // oligomer alignment
+    {
+        MMalign_final(xname.substr(dir1_opt.size()), yname.substr(dir2_opt.size()),
+            chainID_list1, chainID_list2,
+            fname_super, fname_lign, fname_matrix,
+            xa_vec, ya_vec, seqx_vec, seqy_vec,
+            secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec, ylen_vec,
+            xa, ya, seqx, seqy, secx, secy, len_aa, len_na,
+            chain1_num, chain2_num, TMave_mat,
+            seqxA_mat, seqM_mat, seqyA_mat, assign1_list, assign2_list, sequence,
+            d0_scale, 1, 0, 5, ter_opt, split_opt,
+            0, 0, true, true, mirror_opt, resi_vec1, resi_vec2);
+
+
+        /* extract centroid coordinates */
+        double **xcentroids;
+        double **ycentroids;
+        NewArray(&xcentroids, chain1_num, 3);
+        NewArray(&ycentroids, chain2_num, 3);
+        double d0MM=getmin(
+            calculate_centroids(xa_vec, chain1_num, xcentroids),
+            calculate_centroids(ya_vec, chain2_num, ycentroids));
+
+        /* refine enhanced greedy search with centroid superposition */
+        //double het_deg=check_heterooligomer(TMave_mat, chain1_num, chain2_num);
+        homo_refined_greedy_search(TMave_mat, assign1_list,
+            assign2_list, chain1_num, chain2_num, xcentroids,
+            ycentroids, d0MM, len_aa+len_na, ut_mat);
+
+        hetero_refined_greedy_search(TMave_mat, assign1_list,
+            assign2_list, chain1_num, chain2_num, xcentroids,
+            ycentroids, d0MM, len_aa+len_na);
+
+        /* clean up */
+        DeleteArray(&xcentroids, chain1_num);
+        DeleteArray(&ycentroids, chain2_num);
+    }
 
     /* sometime MMalign_iter is even worse than monomer alignment */
     if (byresi_opt==0 && max_total_score<maxTMmono)
@@ -947,7 +985,7 @@ int MMalign(const string &xname, const string &yname,
             secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec, ylen_vec,
             xa, ya, seqx, seqy, secx, secy, len_aa, len_na, chain1_num, chain2_num,
             TMave_mat, seqxA_mat, seqyA_mat, assign1_list, assign2_list, sequence,
-            d0_scale, fast_opt);
+            d0_scale, fast_opt, chainmap);
     }
 
     /* perform cross chain alignment
diff --git a/modules/bindings/src/USalign/readme.txt b/modules/bindings/src/USalign/readme.txt
index 79ae2068bdcf64161398e3bb09e038383895bf92..fb5281061793e2c959d0d69c5fa5aef36625808a 100644
--- a/modules/bindings/src/USalign/readme.txt
+++ b/modules/bindings/src/USalign/readme.txt
@@ -74,6 +74,8 @@
    2022/09/24: Support -TMscore for complex when the chain order is different
    2023/06/09: Correct atom name justification in PDB file for standard amino
                acids and nucleotides
+   2023/12/13: Refine chain assignment for -TMscore >=6 for large complex
+   2023/12/22: Forbid chain assignment refinment for -chainmap
 ===============================================================================
 
 =========================
diff --git a/modules/bindings/src/wrap_tmalign.cc b/modules/bindings/src/wrap_tmalign.cc
index 91544c06ce2973d026ea15a3eba932a1d3e556f9..bc45f3cc0101e8283387b2106cfdc20a9b861381 100644
--- a/modules/bindings/src/wrap_tmalign.cc
+++ b/modules/bindings/src/wrap_tmalign.cc
@@ -725,7 +725,7 @@ MMAlignResult WrappedMMAlign(const std::vector<geom::Vec3List>& pos_one,
                 TMave_mat[i][j]=-1;
                 continue;
             }
-            if (chainmap.size() && chainmap[i]!=j)
+            if (chainmap.size() && (!chainmap.count(i) || chainmap[i]!=j))
             {
                 TMave_mat[i][j]=-1;
                 continue;
@@ -876,7 +876,7 @@ MMAlignResult WrappedMMAlign(const std::vector<geom::Vec3List>& pos_one,
         hetero_refined_greedy_search(TMave_mat, assign1_list,
             assign2_list, chain1_num, chain2_num, xcentroids,
             ycentroids, d0MM, len_aa+len_na);
-        
+
         /* clean up */
         DeleteArray(&xcentroids, chain1_num);
         DeleteArray(&ycentroids, chain2_num);
@@ -905,7 +905,45 @@ MMAlignResult WrappedMMAlign(const std::vector<geom::Vec3List>& pos_one,
         seqx_vec, seqy_vec, secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec,
         ylen_vec, xa, ya, seqx, seqy, secx, secy, len_aa, len_na, chain1_num,
         chain2_num, TMave_mat, seqxA_mat, seqyA_mat, assign1_list, assign2_list,
-        sequence, d0_scale, fast_opt);
+        sequence, d0_scale, fast_opt, chainmap);
+    
+    if (byresi_opt && aln_chain_num>=4 && is_oligomer && chainmap.size()==0) // oligomer alignment
+    {
+        MMalign_final(xname.substr(dir1_opt.size()), yname.substr(dir2_opt.size()),
+            chainID_list1, chainID_list2,
+            fname_super, fname_lign, fname_matrix,
+            xa_vec, ya_vec, seqx_vec, seqy_vec,
+            secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec, ylen_vec,
+            xa, ya, seqx, seqy, secx, secy, len_aa, len_na,
+            chain1_num, chain2_num, TMave_mat,
+            seqxA_mat, seqM_mat, seqyA_mat, assign1_list, assign2_list, sequence,
+            d0_scale, 1, 0, 5, ter_opt, split_opt,
+            0, 0, true, true, mirror_opt, resi_vec1, resi_vec2);
+
+
+        /* extract centroid coordinates */
+        double **xcentroids;
+        double **ycentroids;
+        NewArray(&xcentroids, chain1_num, 3);
+        NewArray(&ycentroids, chain2_num, 3);
+        double d0MM=getmin(
+            calculate_centroids(xa_vec, chain1_num, xcentroids),
+            calculate_centroids(ya_vec, chain2_num, ycentroids));
+
+        /* refine enhanced greedy search with centroid superposition */
+        //double het_deg=check_heterooligomer(TMave_mat, chain1_num, chain2_num);
+        homo_refined_greedy_search(TMave_mat, assign1_list,
+            assign2_list, chain1_num, chain2_num, xcentroids,
+            ycentroids, d0MM, len_aa+len_na, ut_mat);
+
+        hetero_refined_greedy_search(TMave_mat, assign1_list,
+            assign2_list, chain1_num, chain2_num, xcentroids,
+            ycentroids, d0MM, len_aa+len_na);
+
+        /* clean up */
+        DeleteArray(&xcentroids, chain1_num);
+        DeleteArray(&ycentroids, chain2_num);
+    }
 
     /* sometime MMalign_iter is even worse than monomer alignment */
     if (byresi_opt==0 && max_total_score<maxTMmono)
@@ -930,7 +968,7 @@ MMAlignResult WrappedMMAlign(const std::vector<geom::Vec3List>& pos_one,
             secx_vec, secy_vec, mol_vec1, mol_vec2, xlen_vec, ylen_vec,
             xa, ya, seqx, seqy, secx, secy, len_aa, len_na, chain1_num, chain2_num,
             TMave_mat, seqxA_mat, seqyA_mat, assign1_list, assign2_list, sequence,
-            d0_scale, fast_opt);
+            d0_scale, fast_opt, chainmap);
     }
 
     /* perform cross chain alignment
diff --git a/modules/conop/doc/compoundlib.rst b/modules/conop/doc/compoundlib.rst
index a83e5900445d7843a069d9c3da71db7249157385..fcfa0fdbc152193c671e094e0ace89881b392ef7 100644
--- a/modules/conop/doc/compoundlib.rst
+++ b/modules/conop/doc/compoundlib.rst
@@ -302,7 +302,11 @@ After downloading the file use :program:`chemdict_tool` to convert the MMCIF  di
 Notes:
 
 - The :program:`chemdict_tool` only understands `.cif` and `.cif.gz` files. If you have would like to use other sources for the compound definitions, consider writing a script by using the :doc:`compound library <compoundlib>` API.
-- This also loads compounds which are obsoleted by the PDB to maximize compatibility with older PDB files.
+- This also loads compounds which are reserved or obsoleted by the PDB to maximize compatibility with older PDB files. You can change that and skip obsolete entries with the `-o` flag, and reserved entries with the `-i` flag.
+
+.. code-block:: bash
+
+  chemdict_tool create <components.cif> <compounds.chemlib> -i -o
 
 If you are working with CHARMM trajectory files, you will also have to add the 
 definitions for CHARMM. Assuming your are in the top-level source directory of 
diff --git a/modules/conop/src/amino_acids.hh b/modules/conop/src/amino_acids.hh
index 85aef04878cb3f59f8a7f026a13dbc3cd327c39a..376dd0fba0c2958ec7e5600936d5289943c12b3e 100644
--- a/modules/conop/src/amino_acids.hh
+++ b/modules/conop/src/amino_acids.hh
@@ -58,8 +58,13 @@ char DLLEXPORT_OST_CONOP ResidueNameToOneLetterCode(String rn);
 
 AminoAcid DLLEXPORT_OST_CONOP ResidueNameToAminoAcid(String rn);
 
-class AminoAcidSetIterator : public std::iterator<std::forward_iterator_tag,
-                                                  AminoAcid> {
+class AminoAcidSetIterator {
+  using iterator_category = std::forward_iterator_tag;
+  using value_type = AminoAcid;
+  using difference_type = std::ptrdiff_t;
+  using pointer = AminoAcid*;
+  using reference = AminoAcid&;
+
 public:
   AminoAcidSetIterator(unsigned int bits, int start):
     bits_(bits), curr_(start)
diff --git a/modules/conop/src/chemdict_tool.cc b/modules/conop/src/chemdict_tool.cc
index 404f50b8aa12dbd00b248a3b28dc574389787a40..28e0a2d703d1918e873ac4ca9095c24d801ff132 100644
--- a/modules/conop/src/chemdict_tool.cc
+++ b/modules/conop/src/chemdict_tool.cc
@@ -30,35 +30,50 @@
 
 
 #include <ost/io/mol/chemdict_parser.hh>
+#include <ost/log.hh>
 
 using namespace ost;
 
 void PrintUsage()
 {
-  std::cout << "usage: chemdict_tool action <compound-dict> <db> (pdb|charmm|amber|opls)" << std::endl;
+  std::cout << "usage: chemdict_tool ACTION <compound-dict> <db> [DIALECT] [OPTIONS]" << std::endl;
   std::cout << "supported actions are:" << std::endl;
   std::cout << "  create  - creates a new db " << std::endl;
   std::cout << "  update  - update existing db" << std::endl;
+  std::cout << "supported dialects are: pdb, charmm, amber, opls" << std::endl;
+  std::cout << "supported options are:" << std::endl;
+  std::cout << "  -i  - ignore compounds reserved by the PDB (01-99, DRG, INH, LIG)" << std::endl;
+  std::cout << "  -o  - ignore obsolete compounds" << std::endl;
+  std::cout << "  -v  - be more verbose" << std::endl;
 }
 
 int main(int argc, char const *argv[])
 {
-  if (argc!=4 && argc!=5) {
+  if (argc < 4) {
     PrintUsage();
     return 0;
   }
+  Logger::Instance().PushVerbosityLevel(1);
   conop::Compound::Dialect dialect=conop::Compound::PDB;
-  if (argc==5) {
-    String format=argv[4];
+  bool ignore_reserved=false;
+  bool ignore_obsolete=false;
+  for (int i = 4; i < argc; i++) {
+    String param=argv[i];
 
-    if (format=="charmm") {
+    if (param=="charmm") {
       dialect=conop::Compound::CHARMM;
-    } else if (format=="pdb") {
+    } else if (param=="pdb") {
       dialect=conop::Compound::PDB;
-    } else if (format=="opls") {
+    } else if (param=="opls") {
       dialect=conop::Compound::OPLS;
-    } else if (format=="amber") {
+    } else if (param=="amber") {
       dialect=conop::Compound::AMBER;
+    } else if (param=="-i") {
+      ignore_reserved=true;
+    } else if (param=="-o") {
+      ignore_obsolete=true;
+    } else if (param=="-v") {
+      Logger::Instance().PushVerbosityLevel(4);
     } else {
       PrintUsage();
       return 0;
@@ -75,7 +90,7 @@ int main(int argc, char const *argv[])
     filtered_istream.push(boost::iostreams::gzip_decompressor());
   }
   filtered_istream.push(istream);  
-  io::ChemdictParser cdp(filtered_istream, dialect);
+  io::ChemdictParser cdp(filtered_istream, dialect, ignore_reserved, ignore_obsolete);
   conop::CompoundLibPtr compound_lib;
   bool in_mem=false;
   if (!strncmp(argv[1], "create", 6)) {
diff --git a/modules/conop/src/compound_lib.cc b/modules/conop/src/compound_lib.cc
index befb94b4a73bf618d1cd75ec25504cbad2ea6a1a..c84b0e9b7837036a66c737fc86c93d9d929bcf93 100644
--- a/modules/conop/src/compound_lib.cc
+++ b/modules/conop/src/compound_lib.cc
@@ -235,7 +235,7 @@ String CompoundLib::GetOSTVersionUsed() {
     }
     assert(SQLITE_DONE==sqlite3_step(stmt));
   } else {
-    LOG_WARNING("your compound library might be outdated.");
+    LOG_ERROR(sqlite3_errmsg(db_->ptr));
     sqlite3_finalize(stmt);      
     return String();
   }
@@ -409,6 +409,16 @@ CompoundLibPtr CompoundLib::Load(const String& database, bool readonly)
     LOG_ERROR(sqlite3_errmsg(lib->db_->ptr));
     return CompoundLibPtr();
   }
+
+  // Use ost_version as proxy if the loaded library has anything to do with
+  // what we expect. We don't check for supported version here. This is done
+  // later.
+  String ost_version_used = lib->GetOSTVersionUsed();
+  if(ost_version_used == "") {
+    throw ost::Error("Could not read OST version from loaded SQLITE DB - "
+                     "no valid CompoundLib");
+  }
+
   String aq;
   sqlite3_stmt* stmt;
   // check if SMILES are available
diff --git a/modules/conop/src/processor.cc b/modules/conop/src/processor.cc
index e3206b0b478cc0e56f4194bf8ef2799876f7f876..39b393381657f5d02c7f80eb682f63f1243223a3 100644
--- a/modules/conop/src/processor.cc
+++ b/modules/conop/src/processor.cc
@@ -259,7 +259,10 @@ void Processor::ConnectResidues(mol::ResidueHandle rh,
   }
 }
 
-
+/// \brief Return the AtomHandle corresponding to AtomSpecList[ordinal]
+/// This function assumes that the State of the AtomImpl has been set to the
+/// index on the AtomSpec of the compound (see ReorderAtoms).
+/// Returns an Invalid AtomHandle if the atom is not present.
 mol::AtomHandle Processor::LocateAtom(const mol::AtomHandleList& ahl, 
                                       int ordinal) const
 {
@@ -318,7 +321,13 @@ void Processor::ConnectAtomsOfResidue(mol::ResidueHandle rh,
   }
 }
 
-
+/// \brief Reorder atoms to follow the order in the compound AtomSpecs
+///
+/// This function reorders atoms so that atom names appear in the same order as
+/// the atoms in the compound's AtomSpec. Unknown atoms (ie atoms not in the
+/// compound) are sorted to the back.
+/// Side effect: sets the State on the AtomImpl to the index of the Atom
+/// on the AtomSpecs list.
 void Processor::ReorderAtoms(mol::ResidueHandle residue, 
                              CompoundPtr compound, 
                              bool fix_element) const
diff --git a/modules/conop/tests/test_complib.py b/modules/conop/tests/test_complib.py
index 9de009afd945b9e3e89a9674f872d2b5ce0bba53..f0138109fce400506c1f96150340b66ffc810773 100644
--- a/modules/conop/tests/test_complib.py
+++ b/modules/conop/tests/test_complib.py
@@ -6,19 +6,25 @@ import tempfile
 import warnings
 
 
+def CreateComplib(compound_dict_path, chemlib_out_path, extra_args=None):
+    prefix_path = ost.GetPrefixPath()
+    chemdict_tool_path = os.path.join(prefix_path, "bin", "chemdict_tool")
+    if not os.path.exists(chemdict_tool_path):
+        raise RuntimeError("Expect chemdict_tool:", chemdict_tool_path)
+    cmd = [chemdict_tool_path, "create", compound_dict_path, chemlib_out_path]
+    if extra_args:
+        cmd += extra_args
+    subprocess.run(cmd, stdout=subprocess.PIPE)
+
+
 class TestCompLib(unittest.TestCase):
 
     @classmethod
     def setUpClass(cls):
-        prefix_path = ost.GetPrefixPath()
-        chemdict_tool_path = os.path.join(prefix_path, "bin", "chemdict_tool")
-        if not os.path.exists(chemdict_tool_path):
-            raise RuntimeError("Expect chemdict_tool:", chemdict_tool_path)
         cls.tmp_dir = tempfile.TemporaryDirectory()
-        compounds_path = os.path.join("testfiles", "test_compounds.cif")
+        compound_dict_path = os.path.join("testfiles", "test_compounds.cif")
         complib_path = os.path.join(cls.tmp_dir.name, "test_complib.dat")
-        cmd = [chemdict_tool_path, "create", compounds_path, complib_path]
-        subprocess.run(cmd)
+        CreateComplib(compound_dict_path, complib_path)
         cls.complib = conop.CompoundLib.Load(complib_path)
 
     @classmethod
@@ -29,11 +35,11 @@ class TestCompLib(unittest.TestCase):
         complib = self.complib
 
         comp_001 = complib.FindCompound("001")
-        comp_hello = complib.FindCompound("hello")
+        comp_A1LU6 = complib.FindCompound("A1LU6")
         comp_yolo = complib.FindCompound("yolo")
 
         self.assertFalse(comp_001 is None)
-        self.assertFalse(comp_hello is None)
+        self.assertFalse(comp_A1LU6 is None)
         self.assertTrue(comp_yolo is None)
 
     def test_smiles(self):
@@ -68,6 +74,50 @@ class TestCompLib(unittest.TestCase):
             if lib_version < ost.__version__:
                 warnings.warn("Using old version of the compound library: %s" % lib_version)
 
+    def test_ignore_reserved(self):
+        compound_dict_path = os.path.join("testfiles", "test_compounds.cif")
+        complib_no_reserved_path = os.path.join(self.tmp_dir.name, "test_complib_no_reserved.dat")
+        CreateComplib(compound_dict_path, complib_no_reserved_path, ["-i"])
+        complib_no_reserved = conop.CompoundLib.Load(complib_no_reserved_path)
+
+        # 01-98 are reserved
+        assert self.complib.FindCompound("98") is not None
+        assert complib_no_reserved.FindCompound("98") is None
+
+        # DRG, INH and LIG are reserved
+        assert self.complib.FindCompound("DRG") is not None
+        assert complib_no_reserved.FindCompound("DRG") is None
+        assert self.complib.FindCompound("INH") is not None
+        assert complib_no_reserved.FindCompound("INH") is None
+        assert self.complib.FindCompound("LIG") is not None
+        assert complib_no_reserved.FindCompound("LIG") is None
+
+        # OX is obsolete but not reserved
+        assert complib_no_reserved.FindCompound("OX") is not None
+
+        # 00, 000, 001, 010, 986, 98B are not reserved
+        assert complib_no_reserved.FindCompound("00") is not None
+        assert complib_no_reserved.FindCompound("000") is not None
+        assert complib_no_reserved.FindCompound("001") is not None
+        assert complib_no_reserved.FindCompound("010") is not None
+        assert complib_no_reserved.FindCompound("986") is not None
+        assert complib_no_reserved.FindCompound("98B") is not None
+
+    def test_ignore_obsolete(self):
+        compound_dict_path = os.path.join("testfiles", "test_compounds.cif")
+        complib_no_obsolete_path = os.path.join(self.tmp_dir.name, "test_complib_no_obsolete.dat")
+        CreateComplib(compound_dict_path, complib_no_obsolete_path, ["-o"])
+        complib_no_obsolete = conop.CompoundLib.Load(complib_no_obsolete_path)
+
+        # 01-98, DRG, INH and LIG are reserved but not obsolete
+        assert complib_no_obsolete.FindCompound("98") is not None
+        assert complib_no_obsolete.FindCompound("DRG") is not None
+        assert complib_no_obsolete.FindCompound("INH") is not None
+        assert complib_no_obsolete.FindCompound("LIG") is not None
+
+        # OX is obsolete
+        assert complib_no_obsolete.FindCompound("OX") is None
+
 
 if __name__ == "__main__":
     from ost import testutils
diff --git a/modules/conop/tests/testfiles/test_compounds.cif b/modules/conop/tests/testfiles/test_compounds.cif
index d07ebaf9700c36bfffa0bc68b1b9c48e679f7df6..340a904a1cabf1ff4e8af63557a9e8ec37ee29e1 100644
--- a/modules/conop/tests/testfiles/test_compounds.cif
+++ b/modules/conop/tests/testfiles/test_compounds.cif
@@ -1,137 +1,1337 @@
+data_00
+#
+_chem_comp.id                                    00
+_chem_comp.name                                  "methyl hydrogen carbonate"
+_chem_comp.type                                  NON-POLYMER
+_chem_comp.pdbx_type                             ATOMP
+_chem_comp.formula                               "C2 H4 O3"
+_chem_comp.mon_nstd_parent_comp_id               ?
+_chem_comp.pdbx_synonyms                         ?
+_chem_comp.pdbx_formal_charge                    0
+_chem_comp.pdbx_initial_date                     2010-04-27
+_chem_comp.pdbx_modified_date                    2011-06-04
+_chem_comp.pdbx_ambiguous_flag                   N
+_chem_comp.pdbx_release_status                   REL
+_chem_comp.pdbx_replaced_by                      ?
+_chem_comp.pdbx_replaces                         ?
+_chem_comp.formula_weight                        76.051
+_chem_comp.one_letter_code                       ?
+_chem_comp.three_letter_code                     000
+_chem_comp.pdbx_model_coordinates_details        ?
+_chem_comp.pdbx_model_coordinates_missing_flag   N
+_chem_comp.pdbx_ideal_coordinates_details        Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N
+_chem_comp.pdbx_model_coordinates_db_code        3LIN
+_chem_comp.pdbx_subcomponent_list                ?
+_chem_comp.pdbx_processing_site                  RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+00 C   C   C 0 1 N N N 32.880 -0.090 51.314 -0.456 0.028  -0.001 C   000 1
+00 O   O   O 0 1 N N N 32.160 0.180  50.105 -0.376 1.240  0.001  O   000 2
+00 OA  OA  O 0 1 N N N 34.147 -0.940 51.249 0.662  -0.720 0.001  OA  000 3
+00 CB  CB  C 0 1 N N N 33.872 -2.227 50.459 1.929  -0.010 -0.001 CB  000 4
+00 OXT OXT O 0 1 N Y N 32.419 0.429  52.564 -1.663 -0.566 -0.000 OXT 000 5
+00 HB  HB  H 0 1 N N N 34.788 -2.834 50.416 1.996  0.613  -0.892 HB  000 6
+00 HBA HBA H 0 1 N N N 33.076 -2.800 50.957 1.995  0.618  0.888  HBA 000 7
+00 HBB HBB H 0 1 N N N 33.555 -1.969 49.438 2.748  -0.730 0.002  HBB 000 8
+00 HXT HXT H 0 1 N Y N 31.625 0.931  52.425 -2.438 0.013  0.002  HXT 000 9
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+00 C   OXT SING N N 1
+00 O   C   DOUB N N 2
+00 OA  C   SING N N 3
+00 CB  OA  SING N N 4
+00 CB  HB  SING N N 5
+00 CB  HBA SING N N 6
+00 CB  HBB SING N N 7
+00 OXT HXT SING N N 8
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+00 SMILES           ACDLabs              12.01 "O=C(O)OC"
+00 SMILES_CANONICAL CACTVS               3.370 "COC(O)=O"
+00 SMILES           CACTVS               3.370 "COC(O)=O"
+00 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+00 SMILES           "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+00 InChI            InChI                1.03  "InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)"
+00 InChIKey         InChI                1.03  CXHHBNMLPJOKQD-UHFFFAOYSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+00 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl hydrogen carbonate"
+00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl hydrogen carbonate"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+00 "Create component"  2010-04-27 RCSB
+00 "Modify descriptor" 2011-06-04 RCSB
+#
+
 data_000
-# 
-_chem_comp.id                                    000 
-_chem_comp.name                                  "methyl hydrogen carbonate" 
-_chem_comp.type                                  NON-POLYMER 
-_chem_comp.pdbx_type                             ATOMP 
-_chem_comp.formula                               "C2 H4 O3" 
-_chem_comp.mon_nstd_parent_comp_id               ? 
-_chem_comp.pdbx_synonyms                         ? 
-_chem_comp.pdbx_formal_charge                    0 
-_chem_comp.pdbx_initial_date                     2010-04-27 
-_chem_comp.pdbx_modified_date                    2011-06-04 
-_chem_comp.pdbx_ambiguous_flag                   N 
-_chem_comp.pdbx_release_status                   REL 
-_chem_comp.pdbx_replaced_by                      ? 
-_chem_comp.pdbx_replaces                         ? 
-_chem_comp.formula_weight                        76.051 
-_chem_comp.one_letter_code                       ? 
-_chem_comp.three_letter_code                     000 
-_chem_comp.pdbx_model_coordinates_details        ? 
-_chem_comp.pdbx_model_coordinates_missing_flag   N 
-_chem_comp.pdbx_ideal_coordinates_details        Corina 
-_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
-_chem_comp.pdbx_model_coordinates_db_code        3LIN 
-_chem_comp.pdbx_subcomponent_list                ? 
-_chem_comp.pdbx_processing_site                  RCSB 
-# 
-loop_
-_chem_comp_atom.comp_id 
-_chem_comp_atom.atom_id 
-_chem_comp_atom.alt_atom_id 
-_chem_comp_atom.type_symbol 
-_chem_comp_atom.charge 
-_chem_comp_atom.pdbx_align 
-_chem_comp_atom.pdbx_aromatic_flag 
-_chem_comp_atom.pdbx_leaving_atom_flag 
-_chem_comp_atom.pdbx_stereo_config 
-_chem_comp_atom.model_Cartn_x 
-_chem_comp_atom.model_Cartn_y 
-_chem_comp_atom.model_Cartn_z 
-_chem_comp_atom.pdbx_model_Cartn_x_ideal 
-_chem_comp_atom.pdbx_model_Cartn_y_ideal 
-_chem_comp_atom.pdbx_model_Cartn_z_ideal 
-_chem_comp_atom.pdbx_component_atom_id 
-_chem_comp_atom.pdbx_component_comp_id 
-_chem_comp_atom.pdbx_ordinal 
-000 C   C   C 0 1 N N N 32.880 -0.090 51.314 -0.456 0.028  -0.001 C   000 1 
-000 O   O   O 0 1 N N N 32.160 0.180  50.105 -0.376 1.240  0.001  O   000 2 
-000 OA  OA  O 0 1 N N N 34.147 -0.940 51.249 0.662  -0.720 0.001  OA  000 3 
-000 CB  CB  C 0 1 N N N 33.872 -2.227 50.459 1.929  -0.010 -0.001 CB  000 4 
-000 OXT OXT O 0 1 N Y N 32.419 0.429  52.564 -1.663 -0.566 -0.000 OXT 000 5 
-000 HB  HB  H 0 1 N N N 34.788 -2.834 50.416 1.996  0.613  -0.892 HB  000 6 
-000 HBA HBA H 0 1 N N N 33.076 -2.800 50.957 1.995  0.618  0.888  HBA 000 7 
-000 HBB HBB H 0 1 N N N 33.555 -1.969 49.438 2.748  -0.730 0.002  HBB 000 8 
-000 HXT HXT H 0 1 N Y N 31.625 0.931  52.425 -2.438 0.013  0.002  HXT 000 9 
-# 
-loop_
-_chem_comp_bond.comp_id 
-_chem_comp_bond.atom_id_1 
-_chem_comp_bond.atom_id_2 
-_chem_comp_bond.value_order 
-_chem_comp_bond.pdbx_aromatic_flag 
-_chem_comp_bond.pdbx_stereo_config 
-_chem_comp_bond.pdbx_ordinal 
-000 C   OXT SING N N 1 
-000 O   C   DOUB N N 2 
-000 OA  C   SING N N 3 
-000 CB  OA  SING N N 4 
-000 CB  HB  SING N N 5 
-000 CB  HBA SING N N 6 
-000 CB  HBB SING N N 7 
-000 OXT HXT SING N N 8 
-# 
-loop_
-_pdbx_chem_comp_descriptor.comp_id 
-_pdbx_chem_comp_descriptor.type 
-_pdbx_chem_comp_descriptor.program 
-_pdbx_chem_comp_descriptor.program_version 
-_pdbx_chem_comp_descriptor.descriptor 
-000 SMILES           ACDLabs              12.01 "O=C(O)OC"                                
-000 SMILES_CANONICAL CACTVS               3.370 "COC(O)=O"                                
-000 SMILES           CACTVS               3.370 "COC(O)=O"                                
-000 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)O"                                
-000 SMILES           "OpenEye OEToolkits" 1.7.0 "COC(=O)O"                                
-000 InChI            InChI                1.03  "InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)" 
-000 InChIKey         InChI                1.03  CXHHBNMLPJOKQD-UHFFFAOYSA-N               
-# 
-loop_
-_pdbx_chem_comp_identifier.comp_id 
-_pdbx_chem_comp_identifier.type 
-_pdbx_chem_comp_identifier.program 
-_pdbx_chem_comp_identifier.program_version 
-_pdbx_chem_comp_identifier.identifier 
-000 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl hydrogen carbonate" 
-000 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl hydrogen carbonate" 
-# 
-loop_
-_pdbx_chem_comp_audit.comp_id 
-_pdbx_chem_comp_audit.action_type 
-_pdbx_chem_comp_audit.date 
-_pdbx_chem_comp_audit.processing_site 
-000 "Create component"  2010-04-27 RCSB 
-000 "Modify descriptor" 2011-06-04 RCSB 
-# 
+#
+_chem_comp.id                                    000
+_chem_comp.name                                  "methyl hydrogen carbonate"
+_chem_comp.type                                  NON-POLYMER
+_chem_comp.pdbx_type                             ATOMP
+_chem_comp.formula                               "C2 H4 O3"
+_chem_comp.mon_nstd_parent_comp_id               ?
+_chem_comp.pdbx_synonyms                         ?
+_chem_comp.pdbx_formal_charge                    0
+_chem_comp.pdbx_initial_date                     2010-04-27
+_chem_comp.pdbx_modified_date                    2011-06-04
+_chem_comp.pdbx_ambiguous_flag                   N
+_chem_comp.pdbx_release_status                   REL
+_chem_comp.pdbx_replaced_by                      ?
+_chem_comp.pdbx_replaces                         ?
+_chem_comp.formula_weight                        76.051
+_chem_comp.one_letter_code                       ?
+_chem_comp.three_letter_code                     000
+_chem_comp.pdbx_model_coordinates_details        ?
+_chem_comp.pdbx_model_coordinates_missing_flag   N
+_chem_comp.pdbx_ideal_coordinates_details        Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N
+_chem_comp.pdbx_model_coordinates_db_code        3LIN
+_chem_comp.pdbx_subcomponent_list                ?
+_chem_comp.pdbx_processing_site                  RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+000 C   C   C 0 1 N N N 32.880 -0.090 51.314 -0.456 0.028  -0.001 C   000 1
+000 O   O   O 0 1 N N N 32.160 0.180  50.105 -0.376 1.240  0.001  O   000 2
+000 OA  OA  O 0 1 N N N 34.147 -0.940 51.249 0.662  -0.720 0.001  OA  000 3
+000 CB  CB  C 0 1 N N N 33.872 -2.227 50.459 1.929  -0.010 -0.001 CB  000 4
+000 OXT OXT O 0 1 N Y N 32.419 0.429  52.564 -1.663 -0.566 -0.000 OXT 000 5
+000 HB  HB  H 0 1 N N N 34.788 -2.834 50.416 1.996  0.613  -0.892 HB  000 6
+000 HBA HBA H 0 1 N N N 33.076 -2.800 50.957 1.995  0.618  0.888  HBA 000 7
+000 HBB HBB H 0 1 N N N 33.555 -1.969 49.438 2.748  -0.730 0.002  HBB 000 8
+000 HXT HXT H 0 1 N Y N 31.625 0.931  52.425 -2.438 0.013  0.002  HXT 000 9
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+000 C   OXT SING N N 1
+000 O   C   DOUB N N 2
+000 OA  C   SING N N 3
+000 CB  OA  SING N N 4
+000 CB  HB  SING N N 5
+000 CB  HBA SING N N 6
+000 CB  HBB SING N N 7
+000 OXT HXT SING N N 8
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+000 SMILES           ACDLabs              12.01 "O=C(O)OC"
+000 SMILES_CANONICAL CACTVS               3.370 "COC(O)=O"
+000 SMILES           CACTVS               3.370 "COC(O)=O"
+000 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+000 SMILES           "OpenEye OEToolkits" 1.7.0 "COC(=O)O"
+000 InChI            InChI                1.03  "InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)"
+000 InChIKey         InChI                1.03  CXHHBNMLPJOKQD-UHFFFAOYSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+000 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl hydrogen carbonate"
+000 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl hydrogen carbonate"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+000 "Create component"  2010-04-27 RCSB
+000 "Modify descriptor" 2011-06-04 RCSB
+#
 
 data_001
 #
 
-_chem_comp.id                                   001
-_chem_comp.name                                 
-;1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID
-4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER
-;
+_chem_comp.id                                   001
+_chem_comp.name
+;1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID
+4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER
+;
+
+_chem_comp.type                                 NON-POLYMER
+_chem_comp.pdbx_type                            HETAIN
+_chem_comp.formula                              "C35 H42 F2 N2 O6"
+_chem_comp.mon_nstd_parent_comp_id              ?
+_chem_comp.pdbx_synonyms                        FKB-001
+_chem_comp.pdbx_formal_charge                   0
+_chem_comp.pdbx_initial_date                    2001-11-06
+_chem_comp.pdbx_modified_date                   2020-06-17
+_chem_comp.pdbx_ambiguous_flag                  N
+_chem_comp.pdbx_release_status                  REL
+_chem_comp.pdbx_replaced_by                     ?
+_chem_comp.pdbx_replaces                        ?
+_chem_comp.formula_weight                       624.715
+_chem_comp.one_letter_code                      ?
+_chem_comp.three_letter_code                    001
+_chem_comp.pdbx_model_coordinates_details       ?
+_chem_comp.pdbx_model_coordinates_missing_flag  N
+_chem_comp.pdbx_ideal_coordinates_details       ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag  N
+_chem_comp.pdbx_model_coordinates_db_code       1J4R
+_chem_comp.pdbx_subcomponent_list               ?
+_chem_comp.pdbx_processing_site                 RCSB
+#   #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+001  C01   C01   C  0  1  Y  N  N  26.108  12.501  25.848   0.484  -0.006  -3.053  C01   001   1
+001  C02   C02   C  0  1  Y  N  N  25.498  13.476  26.660   0.579   1.363  -3.213  C02   001   2
+001  C03   C03   C  0  1  Y  N  N  26.077  13.812  27.910   1.689   1.916  -3.833  C03   001   3
+001  C04   C04   C  0  1  Y  N  N  27.271  13.166  28.347   2.705   1.090  -4.300  C04   001   4
+001  C05   C05   C  0  1  Y  N  N  27.879  12.190  27.538   2.609  -0.286  -4.132  C05   001   5
+001  C06   C06   C  0  1  Y  N  N  27.300  11.861  26.289   1.495  -0.831  -3.510  C06   001   6
+001  O03   O03   O  0  1  N  N  N  25.493  14.769  28.709   1.781   3.264  -3.990  O03   001   7
+001  C07   C07   C  0  1  N  N  N  24.318  15.454  28.253   0.597   3.827  -3.422  C07   001   8
+001  O04   O04   O  0  1  N  N  N  27.862  13.516  29.556   3.796   1.629  -4.910  O04   001   9
+001  C08   C08   C  0  1  N  N  N  27.081  13.366  30.766   3.501   1.688  -6.307  C08   001  10
+001  O05   O05   O  0  1  N  N  N  29.004  11.523  28.001   3.603  -1.098  -4.582  O05   001  11
+001  C09   C09   C  0  1  N  N  N  29.839  10.812  27.079   3.214  -2.438  -4.272  C09   001  12
+001  C10   C10   C  0  1  N  N  N  25.502  12.055  24.548  -0.724  -0.603  -2.378  C10   001  13
+001  F10   F10   F  0  1  N  N  N  24.509  12.877  24.144  -1.837   0.211  -2.610  F10   001  14
+001  F11   F11   F  0  1  N  N  N  24.945  10.855  24.781  -0.964  -1.880  -2.894  F11   001  15
+001  C11   C11   C  0  1  N  N  N  26.460  11.880  23.441  -0.473  -0.700  -0.895  C11   001  16
+001  O11   O11   O  0  1  N  N  N  26.822  10.747  23.163  -0.825   0.199  -0.160  O11   001  17
+001  N12   N12   N  0  1  N  N  N  26.958  12.941  22.761   0.142  -1.785  -0.385  N12   001  18
+001  C12   C12   C  0  1  N  N  N  26.680  14.371  23.122   0.658  -2.838  -1.270  C12   001  19
+001  C13   C13   C  0  1  N  N  N  26.326  15.255  21.885   2.135  -3.077  -0.941  C13   001  20
+001  C14   C14   C  0  1  N  N  N  27.344  15.061  20.741   2.279  -3.385   0.551  C14   001  21
+001  C15   C15   C  0  1  N  N  N  27.564  13.571  20.408   1.790  -2.187   1.369  C15   001  22
+001  C16   C16   C  0  1  N  N  S  27.938  12.754  21.659   0.314  -1.935   1.067  C16   001  23
+001  C17   C17   C  0  1  N  N  N  29.320  13.158  22.147  -0.138  -0.679   1.766  C17   001  24
+001  O17   O17   O  0  1  N  N  N  30.235  13.267  21.354   0.483   0.348   1.624  O17   001  25
+001  O18   O18   O  0  1  N  N  N  29.567  13.406  23.456  -1.230  -0.700   2.546  O18   001  26
+001  C18   C18   C  0  1  N  N  S  30.921  13.770  23.757  -1.665   0.510   3.220  C18   001  27
+001  C19   C19   C  0  1  N  N  N  31.603  12.604  24.468  -0.998   0.597   4.595  C19   001  28
+001  C20   C20   C  0  1  N  N  N  33.010  13.010  24.940   0.522   0.627   4.423  C20   001  29
+001  C21   C21   C  0  1  N  N  N  33.954  11.846  24.721   1.189   0.713   5.797  C21   001  30
+001  C22   C22   C  0  1  Y  N  N  34.617  11.998  23.378   2.687   0.743   5.628  C22   001  31
+001  C23   C23   C  0  1  Y  N  N  35.552  13.034  23.155   3.413  -0.433   5.615  C23   001  32
+001  N23   N23   N  0  1  Y  N  N  36.204  13.109  21.980   4.722  -0.415   5.462  N23   001  33
+001  C24   C24   C  0  1  Y  N  N  35.987  12.205  20.983   5.389   0.714   5.327  C24   001  34
+001  C25   C25   C  0  1  Y  N  N  35.064  11.161  21.140   4.731   1.929   5.335  C25   001  35
+001  C26   C26   C  0  1  Y  N  N  34.371  11.062  22.354   3.354   1.950   5.489  C26   001  36
+001  C27   C27   C  0  1  N  N  N  30.983  15.038  24.632  -3.185   0.480   3.392  C27   001  37
+001  C28   C28   C  0  1  N  N  N  29.607  15.614  24.881  -3.852   0.394   2.018  C28   001  38
+001  C29   C29   C  0  1  N  N  N  29.219  15.326  26.330  -5.372   0.364   2.189  C29   001  39
+001  C30   C30   C  0  1  Y  N  N  28.253  16.389  26.784  -6.028   0.278   0.836  C30   001  40
+001  C31   C31   C  0  1  Y  N  N  27.048  16.577  26.093  -6.299  -0.956   0.276  C31   001  41
+001  C32   C32   C  0  1  Y  N  N  26.148  17.559  26.509  -6.902  -1.034  -0.966  C32   001  42
+001  C33   C33   C  0  1  Y  N  N  26.454  18.360  27.617  -7.234   0.122  -1.647  C33   001  43
+001  C34   C34   C  0  1  Y  N  N  27.662  18.169  28.307  -6.964   1.357  -1.087  C34   001  44
+001  C35   C35   C  0  1  Y  N  N  28.561  17.186  27.889  -6.365   1.435   0.157  C35   001  45
+001  H021  1H02  H  0  0  N  N  N  24.573  13.972  26.319  -0.213   2.004  -2.854  H021  001  46
+001  H061  1H06  H  0  0  N  N  N  27.782  11.099  25.653   1.418  -1.901  -3.383  H061  001  47
+001  H071  1H07  H  0  0  N  N  N  23.845  16.229  28.900   0.626   4.912  -3.524  H071  001  48
+001  H072  2H07  H  0  0  N  N  N  24.535  15.907  27.257  -0.277   3.436  -3.942  H072  001  49
+001  H073  3H07  H  0  0  N  N  N  23.545  14.695  27.986   0.540   3.564  -2.366  H073  001  50
+001  H081  1H08  H  0  0  N  N  N  27.554  13.646  31.735   4.351   2.115  -6.840  H081  001  51
+001  H082  2H08  H  0  0  N  N  N  26.122  13.924  30.653   3.306   0.682  -6.680  H082  001  52
+001  H083  3H08  H  0  0  N  N  N  26.708  12.317  30.832   2.621   2.312  -6.466  H083  001  53
+001  H091  1H09  H  0  0  N  N  N  30.743  10.276  27.451   3.984  -3.128  -4.616  H091  001  54
+001  H092  2H09  H  0  0  N  N  N  29.206  10.088  26.513   3.089  -2.540  -3.195  H092  001  55
+001  H093  3H09  H  0  0  N  N  N  30.150  11.513  26.270   2.272  -2.667  -4.770  H093  001  56
+001  H121  1H12  H  0  0  N  N  N  25.883  14.437  23.899   0.095  -3.757  -1.111  H121  001  57
+001  H122  2H12  H  0  0  N  N  N  27.530  14.809  23.694   0.561  -2.522  -2.308  H122  001  58
+001  H131  1H13  H  0  0  N  N  N  25.282  15.071  21.537   2.505  -3.921  -1.524  H131  001  59
+001  H132  2H13  H  0  0  N  N  N  26.228  16.329  22.166   2.712  -2.185  -1.186  H132  001  60
+001  H141  1H14  H  0  0  N  N  N  27.048  15.638  19.834   1.682  -4.262   0.800  H141  001  61
+001  H142  2H14  H  0  0  N  N  N  28.309  15.571  20.967   3.325  -3.580   0.783  H142  001  62
+001  H151  1H15  H  0  0  N  N  N  26.678  13.136  19.889   1.914  -2.398   2.432  H151  001  63
+001  H152  2H15  H  0  0  N  N  N  28.320  13.443  19.598   2.369  -1.304   1.103  H152  001  64
+001  H161  1H16  H  0  0  N  N  N  27.929  11.677  21.367  -0.280  -2.780   1.414  H161  001  65
+001  H181  1H18  H  0  0  N  N  N  31.451  13.996  22.802  -1.383   1.379   2.625  H181  001  66
+001  H191  1H19  H  0  0  N  N  N  30.982  12.209  25.305  -1.324   1.505   5.100  H191  001  67
+001  H192  2H19  H  0  0  N  N  N  31.626  11.687  23.832  -1.279  -0.272   5.190  H192  001  68
+001  H201  1H20  H  0  0  N  N  N  33.368  13.946  24.452   0.849  -0.282   3.917  H201  001  69
+001  H202  2H20  H  0  0  N  N  N  33.017  13.371  25.994   0.804   1.495   3.827  H202  001  70
+001  H211  1H21  H  0  0  N  N  N  34.692  11.736  25.549   0.863   1.622   6.303  H211  001  71
+001  H212  2H21  H  0  0  N  N  N  33.445  10.860  24.834   0.908  -0.155   6.393  H212  001  72
+001  H231  1H23  H  0  0  N  N  N  35.777  13.801  23.914   2.901  -1.378   5.723  H231  001  73
+001  H241  1H24  H  0  0  N  N  N  36.559  12.318  20.047   6.463   0.689   5.207  H241  001  74
+001  H251  1H25  H  0  0  N  N  N  34.887  10.435  20.328   5.283   2.851   5.224  H251  001  75
+001  H261  1H26  H  0  0  N  N  N  33.636  10.252  22.502   2.813   2.885   5.499  H261  001  76
+001  H271  1H27  H  0  0  N  N  N  31.522  14.845  25.588  -3.466  -0.388   3.988  H271  001  77
+001  H272  2H27  H  0  0  N  N  N  31.669  15.800  24.195  -3.511   1.389   3.898  H272  001  78
+001  H281  1H28  H  0  0  N  N  N  29.543  16.698  24.627  -3.570   1.262   1.422  H281  001  79
+001  H282  2H28  H  0  0  N  N  N  28.848  15.243  24.152  -3.525  -0.515   1.512  H282  001  80
+001  H291  1H29  H  0  0  N  N  N  28.818  14.294  26.469  -5.653  -0.505   2.785  H291  001  81
+001  H292  2H29  H  0  0  N  N  N  30.104  15.237  27.001  -5.698   1.272   2.695  H292  001  82
+001  H311  1H31  H  0  0  N  N  N  26.807  15.949  25.218  -6.040  -1.859   0.808  H311  001  83
+001  H321  1H32  H  0  0  N  N  N  25.199  17.701  25.964  -7.113  -1.998  -1.404  H321  001  84
+001  H331  1H33  H  0  0  N  N  N  25.745  19.139  27.945  -7.704   0.061  -2.618  H331  001  85
+001  H341  1H34  H  0  0  N  N  N  27.906  18.794  29.182  -7.223   2.260  -1.619  H341  001  86
+001  H351  1H35  H  0  0  N  N  N  29.511  17.039  28.429  -6.154   2.399   0.595  H351  001  87
+#   #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+001  C01  C02   DOUB  Y  N   1
+001  C01  C06   SING  Y  N   2
+001  C01  C10   SING  N  N   3
+001  C02  C03   SING  Y  N   4
+001  C02  H021  SING  N  N   5
+001  C03  C04   DOUB  Y  N   6
+001  C03  O03   SING  N  N   7
+001  C04  C05   SING  Y  N   8
+001  C04  O04   SING  N  N   9
+001  C05  C06   DOUB  Y  N  10
+001  C05  O05   SING  N  N  11
+001  C06  H061  SING  N  N  12
+001  O03  C07   SING  N  N  13
+001  C07  H071  SING  N  N  14
+001  C07  H072  SING  N  N  15
+001  C07  H073  SING  N  N  16
+001  O04  C08   SING  N  N  17
+001  C08  H081  SING  N  N  18
+001  C08  H082  SING  N  N  19
+001  C08  H083  SING  N  N  20
+001  O05  C09   SING  N  N  21
+001  C09  H091  SING  N  N  22
+001  C09  H092  SING  N  N  23
+001  C09  H093  SING  N  N  24
+001  C10  F10   SING  N  N  25
+001  C10  F11   SING  N  N  26
+001  C10  C11   SING  N  N  27
+001  C11  O11   DOUB  N  N  28
+001  C11  N12   SING  N  N  29
+001  N12  C12   SING  N  N  30
+001  N12  C16   SING  N  N  31
+001  C12  C13   SING  N  N  32
+001  C12  H121  SING  N  N  33
+001  C12  H122  SING  N  N  34
+001  C13  C14   SING  N  N  35
+001  C13  H131  SING  N  N  36
+001  C13  H132  SING  N  N  37
+001  C14  C15   SING  N  N  38
+001  C14  H141  SING  N  N  39
+001  C14  H142  SING  N  N  40
+001  C15  C16   SING  N  N  41
+001  C15  H151  SING  N  N  42
+001  C15  H152  SING  N  N  43
+001  C16  C17   SING  N  N  44
+001  C16  H161  SING  N  N  45
+001  C17  O17   DOUB  N  N  46
+001  C17  O18   SING  N  N  47
+001  O18  C18   SING  N  N  48
+001  C18  C19   SING  N  N  49
+001  C18  C27   SING  N  N  50
+001  C18  H181  SING  N  N  51
+001  C19  C20   SING  N  N  52
+001  C19  H191  SING  N  N  53
+001  C19  H192  SING  N  N  54
+001  C20  C21   SING  N  N  55
+001  C20  H201  SING  N  N  56
+001  C20  H202  SING  N  N  57
+001  C21  C22   SING  N  N  58
+001  C21  H211  SING  N  N  59
+001  C21  H212  SING  N  N  60
+001  C22  C23   DOUB  Y  N  61
+001  C22  C26   SING  Y  N  62
+001  C23  N23   SING  Y  N  63
+001  C23  H231  SING  N  N  64
+001  N23  C24   DOUB  Y  N  65
+001  C24  C25   SING  Y  N  66
+001  C24  H241  SING  N  N  67
+001  C25  C26   DOUB  Y  N  68
+001  C25  H251  SING  N  N  69
+001  C26  H261  SING  N  N  70
+001  C27  C28   SING  N  N  71
+001  C27  H271  SING  N  N  72
+001  C27  H272  SING  N  N  73
+001  C28  C29   SING  N  N  74
+001  C28  H281  SING  N  N  75
+001  C28  H282  SING  N  N  76
+001  C29  C30   SING  N  N  77
+001  C29  H291  SING  N  N  78
+001  C29  H292  SING  N  N  79
+001  C30  C31   DOUB  Y  N  80
+001  C30  C35   SING  Y  N  81
+001  C31  C32   SING  Y  N  82
+001  C31  H311  SING  N  N  83
+001  C32  C33   DOUB  Y  N  84
+001  C32  H321  SING  N  N  85
+001  C33  C34   SING  Y  N  86
+001  C33  H331  SING  N  N  87
+001  C34  C35   DOUB  Y  N  88
+001  C34  H341  SING  N  N  89
+001  C35  H351  SING  N  N  90
+#   #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+001  SMILES            ACDLabs               10.04  "O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4"
+001  SMILES_CANONICAL  CACTVS                3.341  "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4"
+001  SMILES            CACTVS                3.341  "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4"
+001  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F"
+001  SMILES            "OpenEye OEToolkits"  1.5.0  "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F"
+001  InChI             InChI                 1.03   "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1"
+001  InChIKey          InChI                 1.03   NBYCDVVSYOMFMS-VMPREFPWSA-N
+#   #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+001  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate"
+001  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate"
+#   #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+001  "Create component"   2001-11-06  RCSB
+001  "Modify descriptor"  2011-06-04  RCSB
+001  "Modify synonyms"    2020-06-05  PDBE
+#
+_pdbx_chem_comp_synonyms.ordinal     1
+_pdbx_chem_comp_synonyms.comp_id     001
+_pdbx_chem_comp_synonyms.name        FKB-001
+_pdbx_chem_comp_synonyms.provenance  ?
+_pdbx_chem_comp_synonyms.type        ?
+##
+
+data_010
+#
+_chem_comp.id                                    010
+_chem_comp.name                                  phenylmethanol
+_chem_comp.type                                  NON-POLYMER
+_chem_comp.pdbx_type                             HETAIN
+_chem_comp.formula                               "C7 H8 O"
+_chem_comp.mon_nstd_parent_comp_id               ?
+_chem_comp.pdbx_synonyms                         ?
+_chem_comp.pdbx_formal_charge                    0
+_chem_comp.pdbx_initial_date                     2010-11-15
+_chem_comp.pdbx_modified_date                    2023-11-03
+_chem_comp.pdbx_ambiguous_flag                   N
+_chem_comp.pdbx_release_status                   REL
+_chem_comp.pdbx_replaced_by                      ?
+_chem_comp.pdbx_replaces                         ?
+_chem_comp.formula_weight                        108.138
+_chem_comp.one_letter_code                       ?
+_chem_comp.three_letter_code                     010
+_chem_comp.pdbx_model_coordinates_details        ?
+_chem_comp.pdbx_model_coordinates_missing_flag   N
+_chem_comp.pdbx_ideal_coordinates_details        Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N
+_chem_comp.pdbx_model_coordinates_db_code        2CNK
+_chem_comp.pdbx_subcomponent_list                ?
+_chem_comp.pdbx_processing_site                  RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.pdbx_backbone_atom_flag
+_chem_comp_atom.pdbx_n_terminal_atom_flag
+_chem_comp_atom.pdbx_c_terminal_atom_flag
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+010 C  C  C 0 1 N N N N N N 36.659 38.527 33.888 1.922  0.004  -0.565 C  010 1
+010 O  O  O 0 1 N N N Y Y N 35.631 37.539 33.518 2.635  -0.003 0.673  O  010 2
+010 C1 C1 C 0 1 Y N N N N N 36.486 40.574 35.477 -0.240 1.198  -0.159 C1 010 3
+010 C2 C2 C 0 1 Y N N N N N 36.258 41.147 36.800 -1.600 1.196  0.092  C2 010 4
+010 C3 C3 C 0 1 Y N N N N N 35.949 40.277 37.941 -2.278 -0.002 0.217  C3 010 5
+010 C4 C4 C 0 1 Y N N N N N 35.867 38.822 37.749 -1.597 -1.198 0.090  C4 010 6
+010 C5 C5 C 0 1 Y N N N N N 36.098 38.246 36.418 -0.237 -1.196 -0.161 C5 010 7
+010 C6 C6 C 0 1 Y N N N N N 36.408 39.120 35.278 0.440  0.002  -0.291 C6 010 8
+010 H  H  H 0 1 N N N N N N 37.640 38.030 33.889 2.185  0.897  -1.131 H  010 9
+010 HA HA H 0 1 N N N N N N 36.646 39.342 33.150 2.186  -0.883 -1.141 HA 010 10
+010 HO HO H 0 1 N Y N Y Y N 35.819 37.194 32.653 3.597  -0.002 0.573  HO 010 11
+010 H1 H1 H 0 1 N N N N N N 36.713 41.220 34.642 0.290  2.134  -0.256 H1 010 12
+010 H2 H2 H 0 1 N N N N N N 36.317 42.216 36.940 -2.132 2.131  0.192  H2 010 13
+010 H3 H3 H 0 1 N N N N N N 35.782 40.705 38.919 -3.340 -0.003 0.413  H3 010 14
+010 H4 H4 H 0 1 N N N N N N 35.637 38.178 38.585 -2.126 -2.134 0.188  H4 010 15
+010 H5 H5 H 0 1 N N N N N N 36.040 37.177 36.277 0.295  -2.131 -0.260 H5 010 16
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+010 O  C  SING N N 1
+010 C  C6 SING N N 2
+010 C  H  SING N N 3
+010 C  HA SING N N 4
+010 O  HO SING N N 5
+010 C6 C1 DOUB Y N 6
+010 C1 C2 SING Y N 7
+010 C1 H1 SING N N 8
+010 C2 C3 DOUB Y N 9
+010 C2 H2 SING N N 10
+010 C4 C3 SING Y N 11
+010 C3 H3 SING N N 12
+010 C5 C4 DOUB Y N 13
+010 C4 H4 SING N N 14
+010 C6 C5 SING Y N 15
+010 C5 H5 SING N N 16
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+010 SMILES           ACDLabs              12.01 OCc1ccccc1
+010 SMILES_CANONICAL CACTVS               3.370 OCc1ccccc1
+010 SMILES           CACTVS               3.370 OCc1ccccc1
+010 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CO"
+010 SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CO"
+010 InChI            InChI                1.03  InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
+010 InChIKey         InChI                1.03  WVDDGKGOMKODPV-UHFFFAOYSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+010 "SYSTEMATIC NAME" ACDLabs              12.01 phenylmethanol
+010 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 phenylmethanol
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+010 "Create component"     2010-11-15 RCSB
+010 "Modify aromatic_flag" 2011-06-04 RCSB
+010 "Modify descriptor"    2011-06-04 RCSB
+010 "Initial release"      2013-12-25 RCSB
+010 "Modify backbone"      2023-11-03 PDBE
+#
+
+data_98
+#
+_chem_comp.id                                   98
+_chem_comp.name                                 "(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one"
+_chem_comp.type                                 NON-POLYMER
+_chem_comp.pdbx_type                            HETAIN
+_chem_comp.formula                              "C10 H12 N2 O"
+_chem_comp.mon_nstd_parent_comp_id              ?
+_chem_comp.pdbx_synonyms                        ?
+_chem_comp.pdbx_formal_charge                   0
+_chem_comp.pdbx_initial_date                    2015-03-12
+_chem_comp.pdbx_modified_date                   2021-10-26
+_chem_comp.pdbx_ambiguous_flag                  N
+_chem_comp.pdbx_release_status                  REL
+_chem_comp.pdbx_replaced_by                     ?
+_chem_comp.pdbx_replaces                        ?
+_chem_comp.formula_weight                       176.215
+_chem_comp.one_letter_code                      ?
+_chem_comp.three_letter_code                    98
+_chem_comp.pdbx_model_coordinates_details       ?
+_chem_comp.pdbx_model_coordinates_missing_flag  N
+_chem_comp.pdbx_ideal_coordinates_details       Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag  N
+_chem_comp.pdbx_model_coordinates_db_code       4YK0
+_chem_comp.pdbx_subcomponent_list               ?
+_chem_comp.pdbx_processing_site                 RCSB
+#   #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+98  C1   C1   C  0  1  N  N  N  -31.794   3.994  -37.844   1.131  -2.648   0.701  C1   98   1
+98  C2   C2   C  0  1  N  N  R  -31.824   2.945  -38.950   1.517  -1.401  -0.097  C2   98   2
+98  C3   C3   C  0  1  N  N  N  -32.639   3.391  -40.153   1.745  -0.233   0.863  C3   98   3
+98  C4   C4   C  0  1  N  N  N  -34.080   3.564  -39.695   1.734   1.069   0.107  C4   98   4
+98  O    O1   O  0  1  N  N  N  -34.498   4.704  -39.481   2.778   1.644  -0.118  O    98   5
+98  N1   N1   N  0  1  N  N  N  -34.892   2.525  -39.469   0.569   1.600  -0.323  N1   98   6
+98  C5   C5   C  0  1  Y  N  N  -34.488   1.280  -39.561  -0.633   0.902  -0.157  C5   98   7
+98  C10  C6   C  0  1  Y  N  N  -35.376   0.413  -40.140  -1.746   1.522   0.386  C10  98   8
+98  C9   C7   C  0  1  Y  N  N  -34.987  -0.939  -40.232  -2.930   0.819   0.519  C9   98   9
+98  C8   C8   C  0  1  Y  N  N  -33.754  -1.318  -39.730  -3.007  -0.500   0.111  C8   98  10
+98  C7   C9   C  0  1  Y  N  N  -32.881  -0.438  -39.120  -1.897  -1.129  -0.424  C7   98  11
+98  C6   C10  C  0  1  Y  N  N  -33.261   0.881  -39.051  -0.705  -0.436  -0.549  C6   98  12
+98  N2   N2   N  0  1  N  N  N  -32.382   1.675  -38.446   0.442  -1.072  -1.035  N2   98  13
+98  H1   H1   H  0  1  N  N  N  -31.193   3.622  -37.001   0.975  -3.483   0.019  H1   98  14
+98  H2   H2   H  0  1  N  N  N  -31.347   4.922  -38.231   1.930  -2.894   1.400  H2   98  15
+98  H3   H3   H  0  1  N  N  N  -32.820   4.196  -37.502   0.212  -2.455   1.254  H3   98  16
+98  H4   H4   H  0  1  N  N  N  -30.790   2.769  -39.282   2.435  -1.597  -0.652  H4   98  17
+98  H5   H5   H  0  1  N  N  N  -32.586   2.629  -40.945   0.954  -0.222   1.613  H5   98  18
+98  H6   H6   H  0  1  N  N  N  -32.250   4.346  -40.536   2.708  -0.355   1.359  H6   98  19
+98  H7   H7   H  0  1  N  N  N  -35.844   2.704  -39.220   0.565   2.471  -0.751  H7   98  20
+98  H8   H8   H  0  1  N  N  N  -36.333   0.750  -40.510  -1.690   2.553   0.704  H8   98  21
+98  H9   H9   H  0  1  N  N  N  -35.641  -1.668  -40.687  -3.797   1.302   0.943  H9   98  22
+98  H10  H10  H  0  1  N  N  N  -33.460  -2.353  -39.820  -3.936  -1.040   0.209  H10  98  23
+98  H11  H11  H  0  1  N  N  N  -31.938  -0.773  -38.714  -1.960  -2.159  -0.743  H11  98  24
+98  H12  H12  H  0  1  N  N  N  -32.810   1.912  -37.574   0.524  -1.292  -1.977  H12  98  25
+#   #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+98  C9   C10  DOUB  Y  N   1
+98  C9   C8   SING  Y  N   2
+98  C3   C4   SING  N  N   3
+98  C3   C2   SING  N  N   4
+98  C10  C5   SING  Y  N   5
+98  C8   C7   DOUB  Y  N   6
+98  C4   O    DOUB  N  N   7
+98  C4   N1   SING  N  N   8
+98  C5   N1   SING  N  N   9
+98  C5   C6   DOUB  Y  N  10
+98  C7   C6   SING  Y  N  11
+98  C6   N2   SING  N  N  12
+98  C2   N2   SING  N  N  13
+98  C2   C1   SING  N  N  14
+98  C1   H1   SING  N  N  15
+98  C1   H2   SING  N  N  16
+98  C1   H3   SING  N  N  17
+98  C2   H4   SING  N  N  18
+98  C3   H5   SING  N  N  19
+98  C3   H6   SING  N  N  20
+98  N1   H7   SING  N  N  21
+98  C10  H8   SING  N  N  22
+98  C9   H9   SING  N  N  23
+98  C8   H10  SING  N  N  24
+98  C7   H11  SING  N  N  25
+98  N2   H12  SING  N  N  26
+#   #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+98  SMILES            ACDLabs               12.01  "CC1Nc2c(NC(C1)=O)cccc2"
+98  InChI             InChI                 1.03   "InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1"
+98  InChIKey          InChI                 1.03   BBPWQLMHOSRDMA-SSDOTTSWSA-N
+98  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CC(=O)Nc2ccccc2N1"
+98  SMILES            CACTVS                3.385  "C[CH]1CC(=O)Nc2ccccc2N1"
+98  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "C[C@@H]1CC(=O)Nc2ccccc2N1"
+98  SMILES            "OpenEye OEToolkits"  1.9.2  "CC1CC(=O)Nc2ccccc2N1"
+#   #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+98  "SYSTEMATIC NAME"  ACDLabs               12.01  "(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one"
+98  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one"
+#   #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+98  "Create component"    2015-03-12  RCSB
+98  "Initial release"     2016-04-20  RCSB
+98  "Other modification"  2021-10-26  RCSB
+##
+
+data_986
+#
+
+_chem_comp.id                                   986
+_chem_comp.name                                 "(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one"
+_chem_comp.type                                 NON-POLYMER
+_chem_comp.pdbx_type                            HETAIN
+_chem_comp.formula                              "C10 H12 N2 O"
+_chem_comp.mon_nstd_parent_comp_id              ?
+_chem_comp.pdbx_synonyms                        ?
+_chem_comp.pdbx_formal_charge                   0
+_chem_comp.pdbx_initial_date                    2015-03-12
+_chem_comp.pdbx_modified_date                   2021-10-26
+_chem_comp.pdbx_ambiguous_flag                  N
+_chem_comp.pdbx_release_status                  REL
+_chem_comp.pdbx_replaced_by                     ?
+_chem_comp.pdbx_replaces                        98
+_chem_comp.formula_weight                       176.215
+_chem_comp.one_letter_code                      ?
+_chem_comp.three_letter_code                    986
+_chem_comp.pdbx_model_coordinates_details       ?
+_chem_comp.pdbx_model_coordinates_missing_flag  N
+_chem_comp.pdbx_ideal_coordinates_details       Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag  N
+_chem_comp.pdbx_model_coordinates_db_code       4YK0
+_chem_comp.pdbx_subcomponent_list               ?
+_chem_comp.pdbx_processing_site                 RCSB
+#   #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+986  C1   C1   C  0  1  N  N  N  -31.794   3.994  -37.844   1.131  -2.648   0.701  C1   986   1
+986  C2   C2   C  0  1  N  N  R  -31.824   2.945  -38.950   1.517  -1.401  -0.097  C2   986   2
+986  C3   C3   C  0  1  N  N  N  -32.639   3.391  -40.153   1.745  -0.233   0.863  C3   986   3
+986  C4   C4   C  0  1  N  N  N  -34.080   3.564  -39.695   1.734   1.069   0.107  C4   986   4
+986  O    O1   O  0  1  N  N  N  -34.498   4.704  -39.481   2.778   1.644  -0.118  O    986   5
+986  N1   N1   N  0  1  N  N  N  -34.892   2.525  -39.469   0.569   1.600  -0.323  N1   986   6
+986  C5   C5   C  0  1  Y  N  N  -34.488   1.280  -39.561  -0.633   0.902  -0.157  C5   986   7
+986  C10  C6   C  0  1  Y  N  N  -35.376   0.413  -40.140  -1.746   1.522   0.386  C10  986   8
+986  C9   C7   C  0  1  Y  N  N  -34.987  -0.939  -40.232  -2.930   0.819   0.519  C9   986   9
+986  C8   C8   C  0  1  Y  N  N  -33.754  -1.318  -39.730  -3.007  -0.500   0.111  C8   986  10
+986  C7   C9   C  0  1  Y  N  N  -32.881  -0.438  -39.120  -1.897  -1.129  -0.424  C7   986  11
+986  C6   C10  C  0  1  Y  N  N  -33.261   0.881  -39.051  -0.705  -0.436  -0.549  C6   986  12
+986  N2   N2   N  0  1  N  N  N  -32.382   1.675  -38.446   0.442  -1.072  -1.035  N2   986  13
+986  H1   H1   H  0  1  N  N  N  -31.193   3.622  -37.001   0.975  -3.483   0.019  H1   986  14
+986  H2   H2   H  0  1  N  N  N  -31.347   4.922  -38.231   1.930  -2.894   1.400  H2   986  15
+986  H3   H3   H  0  1  N  N  N  -32.820   4.196  -37.502   0.212  -2.455   1.254  H3   986  16
+986  H4   H4   H  0  1  N  N  N  -30.790   2.769  -39.282   2.435  -1.597  -0.652  H4   986  17
+986  H5   H5   H  0  1  N  N  N  -32.586   2.629  -40.945   0.954  -0.222   1.613  H5   986  18
+986  H6   H6   H  0  1  N  N  N  -32.250   4.346  -40.536   2.708  -0.355   1.359  H6   986  19
+986  H7   H7   H  0  1  N  N  N  -35.844   2.704  -39.220   0.565   2.471  -0.751  H7   986  20
+986  H8   H8   H  0  1  N  N  N  -36.333   0.750  -40.510  -1.690   2.553   0.704  H8   986  21
+986  H9   H9   H  0  1  N  N  N  -35.641  -1.668  -40.687  -3.797   1.302   0.943  H9   986  22
+986  H10  H10  H  0  1  N  N  N  -33.460  -2.353  -39.820  -3.936  -1.040   0.209  H10  986  23
+986  H11  H11  H  0  1  N  N  N  -31.938  -0.773  -38.714  -1.960  -2.159  -0.743  H11  986  24
+986  H12  H12  H  0  1  N  N  N  -32.810   1.912  -37.574   0.524  -1.292  -1.977  H12  986  25
+#   #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+986  C9   C10  DOUB  Y  N   1
+986  C9   C8   SING  Y  N   2
+986  C3   C4   SING  N  N   3
+986  C3   C2   SING  N  N   4
+986  C10  C5   SING  Y  N   5
+986  C8   C7   DOUB  Y  N   6
+986  C4   O    DOUB  N  N   7
+986  C4   N1   SING  N  N   8
+986  C5   N1   SING  N  N   9
+986  C5   C6   DOUB  Y  N  10
+986  C7   C6   SING  Y  N  11
+986  C6   N2   SING  N  N  12
+986  C2   N2   SING  N  N  13
+986  C2   C1   SING  N  N  14
+986  C1   H1   SING  N  N  15
+986  C1   H2   SING  N  N  16
+986  C1   H3   SING  N  N  17
+986  C2   H4   SING  N  N  18
+986  C3   H5   SING  N  N  19
+986  C3   H6   SING  N  N  20
+986  N1   H7   SING  N  N  21
+986  C10  H8   SING  N  N  22
+986  C9   H9   SING  N  N  23
+986  C8   H10  SING  N  N  24
+986  C7   H11  SING  N  N  25
+986  N2   H12  SING  N  N  26
+#   #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+986  SMILES            ACDLabs               12.01  "CC1Nc2c(NC(C1)=O)cccc2"
+986  InChI             InChI                 1.03   "InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1"
+986  InChIKey          InChI                 1.03   BBPWQLMHOSRDMA-SSDOTTSWSA-N
+986  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CC(=O)Nc2ccccc2N1"
+986  SMILES            CACTVS                3.385  "C[CH]1CC(=O)Nc2ccccc2N1"
+986  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "C[C@@H]1CC(=O)Nc2ccccc2N1"
+986  SMILES            "OpenEye OEToolkits"  1.9.2  "CC1CC(=O)Nc2ccccc2N1"
+#   #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+986  "SYSTEMATIC NAME"  ACDLabs               12.01  "(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one"
+986  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(2R)-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one"
+#   #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+986  "Create component"    2015-03-12  RCSB
+986  "Initial release"     2016-04-20  RCSB
+986  "Other modification"  2021-10-26  RCSB
+##
+
+data_98B
+#
+_chem_comp.id                                    98B
+_chem_comp.name                                  "(1S)-1-phenylethanamine"
+_chem_comp.type                                  NON-POLYMER
+_chem_comp.pdbx_type                             HETAIN
+_chem_comp.formula                               "C8 H11 N"
+_chem_comp.mon_nstd_parent_comp_id               ?
+_chem_comp.pdbx_synonyms                         ?
+_chem_comp.pdbx_formal_charge                    0
+_chem_comp.pdbx_initial_date                     2015-03-04
+_chem_comp.pdbx_modified_date                    2016-04-01
+_chem_comp.pdbx_ambiguous_flag                   N
+_chem_comp.pdbx_release_status                   REL
+_chem_comp.pdbx_replaced_by                      ?
+_chem_comp.pdbx_replaces                         ?
+_chem_comp.formula_weight                        121.180
+_chem_comp.one_letter_code                       ?
+_chem_comp.three_letter_code                     98B
+_chem_comp.pdbx_model_coordinates_details        ?
+_chem_comp.pdbx_model_coordinates_missing_flag   N
+_chem_comp.pdbx_ideal_coordinates_details        Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N
+_chem_comp.pdbx_model_coordinates_db_code        4YJF
+_chem_comp.pdbx_subcomponent_list                ?
+_chem_comp.pdbx_processing_site                  RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+98B N   N1  N 0 1 N N N 24.215 50.456 8.158  2.286  -0.774 0.888  N   98B 1
+98B C   C1  C 0 1 N N S 23.085 50.124 9.008  1.678  0.392  0.233  C   98B 2
+98B C7  C2  C 0 1 N N N 23.100 48.638 9.392  2.283  0.566  -1.161 C7  98B 3
+98B C1  C3  C 0 1 Y N N 22.996 51.030 10.194 0.191  0.181  0.113  C1  98B 4
+98B C2  C4  C 0 1 Y N N 23.317 52.379 10.054 -0.307 -1.066 -0.215 C2  98B 5
+98B C3  C5  C 0 1 Y N N 23.196 53.239 11.153 -1.671 -1.259 -0.325 C3  98B 6
+98B C4  C6  C 0 1 Y N N 22.742 52.768 12.390 -2.538 -0.205 -0.106 C4  98B 7
+98B C5  C7  C 0 1 Y N N 22.414 51.430 12.524 -2.041 1.042  0.223  C5  98B 8
+98B C6  C8  C 0 1 Y N N 22.541 50.569 11.431 -0.676 1.234  0.337  C6  98B 9
+98B H1  H1  H 0 1 N N N 24.182 51.427 7.923  1.951  -0.873 1.835  H1  98B 10
+98B H2  H2  H 0 1 N N N 25.067 50.260 8.644  2.121  -1.615 0.356  H2  98B 11
+98B H4  H4  H 0 1 N N N 22.171 50.283 8.416  1.872  1.285  0.828  H4  98B 12
+98B H5  H5  H 0 1 N N N 22.235 48.416 10.034 2.089  -0.327 -1.755 H5  98B 13
+98B H6  H6  H 0 1 N N N 23.048 48.024 8.481  1.832  1.431  -1.647 H6  98B 14
+98B H7  H7  H 0 1 N N N 24.028 48.409 9.936  3.359  0.718  -1.074 H7  98B 15
+98B H8  H8  H 0 1 N N N 23.658 52.760 9.102  0.371  -1.890 -0.385 H8  98B 16
+98B H9  H9  H 0 1 N N N 23.457 54.281 11.044 -2.059 -2.233 -0.582 H9  98B 17
+98B H10 H10 H 0 1 N N N 22.649 53.440 13.230 -3.604 -0.355 -0.193 H10 98B 18
+98B H11 H11 H 0 1 N N N 22.060 51.052 13.472 -2.718 1.866  0.393  H11 98B 19
+98B H12 H12 H 0 1 N N N 22.282 49.527 11.545 -0.288 2.208  0.598  H12 98B 20
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+98B N  C   SING N N 1
+98B C  C7  SING N N 2
+98B C  C1  SING N N 3
+98B C2 C1  DOUB Y N 4
+98B C2 C3  SING Y N 5
+98B C1 C6  SING Y N 6
+98B C3 C4  DOUB Y N 7
+98B C6 C5  DOUB Y N 8
+98B C4 C5  SING Y N 9
+98B N  H1  SING N N 10
+98B N  H2  SING N N 11
+98B C  H4  SING N N 12
+98B C7 H5  SING N N 13
+98B C7 H6  SING N N 14
+98B C7 H7  SING N N 15
+98B C2 H8  SING N N 16
+98B C3 H9  SING N N 17
+98B C4 H10 SING N N 18
+98B C5 H11 SING N N 19
+98B C6 H12 SING N N 20
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+98B SMILES           ACDLabs              12.01 "NC(C)c1ccccc1"
+98B InChI            InChI                1.03  "InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1"
+98B InChIKey         InChI                1.03  RQEUFEKYXDPUSK-ZETCQYMHSA-N
+98B SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)c1ccccc1"
+98B SMILES           CACTVS               3.385 "C[CH](N)c1ccccc1"
+98B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1ccccc1)N"
+98B SMILES           "OpenEye OEToolkits" 1.9.2 "CC(c1ccccc1)N"
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+98B "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-phenylethanamine"
+98B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S)-1-phenylethanamine"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+98B "Create component" 2015-03-04 RCSB
+98B "Initial release"  2016-04-06 RCSB
+#
+
+data_A1LU6
+#
+_chem_comp.id                                    A1LU6
+_chem_comp.name                                  "5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one"
+_chem_comp.type                                  non-polymer
+_chem_comp.pdbx_type                             HETAIN
+_chem_comp.formula                               "C19 H15 Cl N4 O"
+_chem_comp.mon_nstd_parent_comp_id               ?
+_chem_comp.pdbx_synonyms                         ?
+_chem_comp.pdbx_formal_charge                    0
+_chem_comp.pdbx_initial_date                     2023-12-15
+_chem_comp.pdbx_modified_date                    2023-12-22
+_chem_comp.pdbx_ambiguous_flag                   N
+_chem_comp.pdbx_release_status                   REL
+_chem_comp.pdbx_replaced_by                      ?
+_chem_comp.pdbx_replaces                         ?
+_chem_comp.formula_weight                        350.802
+_chem_comp.one_letter_code                       ?
+_chem_comp.three_letter_code                     A1LU6
+_chem_comp.pdbx_model_coordinates_details        ?
+_chem_comp.pdbx_model_coordinates_missing_flag   N
+_chem_comp.pdbx_ideal_coordinates_details        Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N
+_chem_comp.pdbx_model_coordinates_db_code        8XFM
+_chem_comp.pdbx_subcomponent_list                ?
+_chem_comp.pdbx_processing_site                  PDBJ
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.pdbx_n_terminal_atom_flag
+_chem_comp_atom.pdbx_backbone_atom_flag
+_chem_comp_atom.pdbx_c_terminal_atom_flag
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+A1LU6 CL  CL1 CL 0 0 N N N N N N 38.210 38.396 16.715 -6.459 0.603  1.063  CL  A1LU6 1
+A1LU6 C17 C1  C  0 1 Y N N N N N 38.401 39.551 15.377 -5.013 1.013  0.194  C17 A1LU6 2
+A1LU6 C16 C2  C  0 1 Y N N N N N 37.332 40.370 15.083 -4.620 2.336  0.089  C16 A1LU6 3
+A1LU6 C15 C3  C  0 1 Y N N N N N 37.438 41.271 14.038 -3.469 2.661  -0.603 C15 A1LU6 4
+A1LU6 C14 C4  C  0 1 Y N N N N N 38.616 41.345 13.308 -2.711 1.666  -1.191 C14 A1LU6 5
+A1LU6 C18 C5  C  0 1 Y N N N N N 39.582 39.605 14.642 -4.251 0.017  -0.390 C18 A1LU6 6
+A1LU6 C13 C6  C  0 1 Y N N N N N 39.685 40.512 13.598 -3.103 0.345  -1.088 C13 A1LU6 7
+A1LU6 C12 C7  C  0 1 N N N N N N 40.947 40.623 12.778 -2.277 -0.739 -1.730 C12 A1LU6 8
+A1LU6 N3  N1  N  0 1 N N N N N N 41.304 39.327 12.217 -1.273 -1.217 -0.776 N3  A1LU6 9
+A1LU6 C   C8  C  0 1 N N N N N N 40.620 38.849 11.077 -1.572 -2.240 0.046  C   A1LU6 10
+A1LU6 O   O1  O  0 1 N N N N N N 39.714 39.514 10.521 -2.675 -2.761 -0.009 O   A1LU6 11
+A1LU6 C11 C9  C  0 1 N N N N N N 42.273 38.613 12.796 -0.053 -0.627 -0.736 C11 A1LU6 12
+A1LU6 C3  C10 C  0 1 N N N N N N 42.627 37.364 12.321 0.898  -1.057 0.144  C3  A1LU6 13
+A1LU6 C2  C11 C  0 1 N N N N N N 41.987 36.877 11.179 0.607  -2.125 1.021  C2  A1LU6 14
+A1LU6 C1  C12 C  0 1 N N N N N N 40.970 37.611 10.580 -0.621 -2.712 0.968  C1  A1LU6 15
+A1LU6 C4  C13 C  0 1 Y N N N N N 43.739 36.614 12.964 2.230  -0.406 0.179  C4  A1LU6 16
+A1LU6 C9  C14 C  0 1 Y N N N N N 44.212 36.943 14.231 2.340  0.935  0.569  C9  A1LU6 17
+A1LU6 C8  C15 C  0 1 Y N N N N N 45.275 36.243 14.799 3.556  1.547  0.606  C8  A1LU6 18
+A1LU6 C7  C16 C  0 1 Y N N N N N 45.867 35.243 14.073 4.708  0.834  0.253  C7  A1LU6 19
+A1LU6 C10 C17 C  0 1 Y N N N N N 46.984 34.325 14.266 6.129  1.177  0.185  C10 A1LU6 20
+A1LU6 N   N2  N  0 1 N N N N N N 47.715 34.282 15.388 6.693  2.419  0.490  N   A1LU6 21
+A1LU6 N1  N3  N  0 1 Y N N N N N 47.198 33.514 13.220 6.775  0.113  -0.213 N1  A1LU6 22
+A1LU6 N2  N4  N  0 1 Y N N N N N 46.199 33.891 12.307 5.881  -0.941 -0.421 N2  A1LU6 23
+A1LU6 C6  C18 C  0 1 Y N N N N N 45.412 34.896 12.740 4.608  -0.515 -0.140 C6  A1LU6 24
+A1LU6 C5  C19 C  0 1 Y N N N N N 44.355 35.601 12.225 3.361  -1.130 -0.169 C5  A1LU6 25
+A1LU6 H13 H1  H  0 1 N N N N N N 36.422 40.309 15.662 -5.213 3.113  0.549  H13 A1LU6 26
+A1LU6 H12 H2  H  0 1 N N N N N N 36.607 41.915 13.791 -3.163 3.694  -0.685 H12 A1LU6 27
+A1LU6 H11 H3  H  0 1 N N N N N N 38.701 42.061 12.504 -1.812 1.921  -1.733 H11 A1LU6 28
+A1LU6 H14 H4  H  0 1 N N N N N N 40.406 38.950 14.881 -4.555 -1.015 -0.305 H14 A1LU6 29
+A1LU6 H10 H5  H  0 1 N N N N N N 40.786 41.340 11.960 -2.924 -1.566 -2.021 H10 A1LU6 30
+A1LU6 H9  H6  H  0 1 N N N N N N 41.766 40.978 13.420 -1.778 -0.340 -2.613 H9  A1LU6 31
+A1LU6 H8  H7  H  0 1 N N N N N N 42.790 39.020 13.652 0.169  0.189  -1.408 H8  A1LU6 32
+A1LU6 H1  H8  H  0 1 N N N N N N 42.283 35.927 10.760 1.350  -2.475 1.722  H1  A1LU6 33
+A1LU6 H   H9  H  0 1 N N N N N N 40.452 37.210 9.722  -0.861 -3.532 1.627  H   A1LU6 34
+A1LU6 H4  H10 H  0 1 N N N N N N 43.750 37.750 14.780 1.453  1.488  0.842  H4  A1LU6 35
+A1LU6 H3  H11 H  0 1 N N N N N N 45.625 36.484 15.792 3.632  2.581  0.907  H3  A1LU6 36
+A1LU6 H5  H12 H  0 1 N N N N N N 48.413 33.570 15.305 6.127  3.151  0.778  H5  A1LU6 37
+A1LU6 H6  H13 H  0 1 N N N N N N 48.157 35.167 15.532 7.652  2.548  0.413  H6  A1LU6 38
+A1LU6 H7  H14 H  0 1 N N N N N N 46.082 33.453 11.416 6.122  -1.833 -0.718 H7  A1LU6 39
+A1LU6 H2  H15 H  0 1 N N N N N N 43.993 35.370 11.234 3.273  -2.165 -0.465 H2  A1LU6 40
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+A1LU6 CL  C17 SING N N 1
+A1LU6 C17 C16 SING Y N 2
+A1LU6 C17 C18 DOUB Y N 3
+A1LU6 C16 C15 DOUB Y N 4
+A1LU6 C15 C14 SING Y N 5
+A1LU6 C14 C13 DOUB Y N 6
+A1LU6 C18 C13 SING Y N 7
+A1LU6 C13 C12 SING N N 8
+A1LU6 C12 N3  SING N N 9
+A1LU6 N3  C   SING N N 10
+A1LU6 N3  C11 SING N N 11
+A1LU6 C   O   DOUB N N 12
+A1LU6 C   C1  SING N N 13
+A1LU6 C11 C3  DOUB N N 14
+A1LU6 C3  C2  SING N N 15
+A1LU6 C3  C4  SING N N 16
+A1LU6 C2  C1  DOUB N N 17
+A1LU6 C4  C9  SING Y N 18
+A1LU6 C4  C5  DOUB Y N 19
+A1LU6 C9  C8  DOUB Y N 20
+A1LU6 C8  C7  SING Y N 21
+A1LU6 C7  C10 SING Y N 22
+A1LU6 C7  C6  DOUB Y N 23
+A1LU6 C10 N   SING N N 24
+A1LU6 C10 N1  DOUB Y N 25
+A1LU6 N1  N2  SING Y N 26
+A1LU6 N2  C6  SING Y N 27
+A1LU6 C6  C5  SING Y N 28
+A1LU6 C16 H13 SING N N 29
+A1LU6 C15 H12 SING N N 30
+A1LU6 C14 H11 SING N N 31
+A1LU6 C18 H14 SING N N 32
+A1LU6 C12 H10 SING N N 33
+A1LU6 C12 H9  SING N N 34
+A1LU6 C11 H8  SING N N 35
+A1LU6 C2  H1  SING N N 36
+A1LU6 C1  H   SING N N 37
+A1LU6 C9  H4  SING N N 38
+A1LU6 C8  H3  SING N N 39
+A1LU6 N   H5  SING N N 40
+A1LU6 N   H6  SING N N 41
+A1LU6 N2  H7  SING N N 42
+A1LU6 C5  H2  SING N N 43
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+A1LU6 InChI            InChI                1.06  "InChI=1S/C19H15ClN4O/c20-15-3-1-2-12(8-15)10-24-11-14(5-7-18(24)25)13-4-6-16-17(9-13)22-23-19(16)21/h1-9,11H,10H2,(H3,21,22,23)"
+A1LU6 InChIKey         InChI                1.06  YQVUADHJKWJHAF-UHFFFAOYSA-N
+A1LU6 SMILES_CANONICAL CACTVS               3.385 "Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C(=O)C=C3"
+A1LU6 SMILES           CACTVS               3.385 "Nc1n[nH]c2cc(ccc12)C3=CN(Cc4cccc(Cl)c4)C(=O)C=C3"
+A1LU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CN2C=C(C=CC2=O)c3ccc4c(c3)[nH]nc4N"
+A1LU6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CN2C=C(C=CC2=O)c3ccc4c(c3)[nH]nc4N"
+#
+_pdbx_chem_comp_identifier.comp_id           A1LU6
+_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME"
+_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits"
+_pdbx_chem_comp_identifier.program_version   2.0.7
+_pdbx_chem_comp_identifier.identifier        "5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+A1LU6 "Create component" 2023-12-15 PDBJ
+A1LU6 "Initial release"  2023-12-27 RCSB
+#
+
+data_ALA
+#
+_chem_comp.id                                    ALA
+_chem_comp.name                                  ALANINE
+_chem_comp.type                                  "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type                             ATOMP
+_chem_comp.formula                               "C3 H7 N O2"
+_chem_comp.mon_nstd_parent_comp_id               ?
+_chem_comp.pdbx_synonyms                         ?
+_chem_comp.pdbx_formal_charge                    0
+_chem_comp.pdbx_initial_date                     1999-07-08
+_chem_comp.pdbx_modified_date                    2023-11-03
+_chem_comp.pdbx_ambiguous_flag                   N
+_chem_comp.pdbx_release_status                   REL
+_chem_comp.pdbx_replaced_by                      ?
+_chem_comp.pdbx_replaces                         ?
+_chem_comp.formula_weight                        89.093
+_chem_comp.one_letter_code                       A
+_chem_comp.three_letter_code                     ALA
+_chem_comp.pdbx_model_coordinates_details        ?
+_chem_comp.pdbx_model_coordinates_missing_flag   N
+_chem_comp.pdbx_ideal_coordinates_details        ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N
+_chem_comp.pdbx_model_coordinates_db_code        ?
+_chem_comp.pdbx_subcomponent_list                ?
+_chem_comp.pdbx_processing_site                  RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.pdbx_backbone_atom_flag
+_chem_comp_atom.pdbx_n_terminal_atom_flag
+_chem_comp_atom.pdbx_c_terminal_atom_flag
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+ALA N   N   N 0 1 N N N Y Y N 2.281  26.213 12.804 -0.966 0.493  1.500  N   ALA 1
+ALA CA  CA  C 0 1 N N S Y N N 1.169  26.942 13.411 0.257  0.418  0.692  CA  ALA 2
+ALA C   C   C 0 1 N N N Y N Y 1.539  28.344 13.874 -0.094 0.017  -0.716 C   ALA 3
+ALA O   O   O 0 1 N N N Y N Y 2.709  28.647 14.114 -1.056 -0.682 -0.923 O   ALA 4
+ALA CB  CB  C 0 1 N N N N N N 0.601  26.143 14.574 1.204  -0.620 1.296  CB  ALA 5
+ALA OXT OXT O 0 1 N Y N Y N Y 0.523  29.194 13.997 0.661  0.439  -1.742 OXT ALA 6
+ALA H   H   H 0 1 N N N Y Y N 2.033  25.273 12.493 -1.383 -0.425 1.482  H   ALA 7
+ALA H2  HN2 H 0 1 N Y N Y Y N 3.080  26.184 13.436 -0.676 0.661  2.452  H2  ALA 8
+ALA HA  HA  H 0 1 N N N Y N N 0.399  27.067 12.613 0.746  1.392  0.682  HA  ALA 9
+ALA HB1 1HB H 0 1 N N N N N N -0.247 26.699 15.037 1.459  -0.330 2.316  HB1 ALA 10
+ALA HB2 2HB H 0 1 N N N N N N 0.308  25.110 14.270 0.715  -1.594 1.307  HB2 ALA 11
+ALA HB3 3HB H 0 1 N N N N N N 1.384  25.876 15.321 2.113  -0.676 0.697  HB3 ALA 12
+ALA HXT HXT H 0 1 N Y N Y N Y 0.753  30.069 14.286 0.435  0.182  -2.647 HXT ALA 13
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+ALA N   CA  SING N N 1
+ALA N   H   SING N N 2
+ALA N   H2  SING N N 3
+ALA CA  C   SING N N 4
+ALA CA  CB  SING N N 5
+ALA CA  HA  SING N N 6
+ALA C   O   DOUB N N 7
+ALA C   OXT SING N N 8
+ALA CB  HB1 SING N N 9
+ALA CB  HB2 SING N N 10
+ALA CB  HB3 SING N N 11
+ALA OXT HXT SING N N 12
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+ALA SMILES           ACDLabs              10.04 "O=C(O)C(N)C"
+ALA SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)C(O)=O"
+ALA SMILES           CACTVS               3.341 "C[CH](N)C(O)=O"
+ALA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)N"
+ALA SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)N"
+ALA InChI            InChI                1.03  "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"
+ALA InChIKey         InChI                1.03  QNAYBMKLOCPYGJ-REOHCLBHSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+ALA "SYSTEMATIC NAME" ACDLabs              10.04 L-alanine
+ALA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminopropanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+ALA "Create component"  1999-07-08 RCSB
+ALA "Modify descriptor" 2011-06-04 RCSB
+ALA "Modify backbone"   2023-11-03 PDBE
+#
+
+data_DRG
+#
 
+_chem_comp.id                                   DRG
+_chem_comp.name                                 "5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE"
 _chem_comp.type                                 NON-POLYMER
 _chem_comp.pdbx_type                            HETAIN
-_chem_comp.formula                              "C35 H42 F2 N2 O6"
+_chem_comp.formula                              "C12 H11 N3"
 _chem_comp.mon_nstd_parent_comp_id              ?
-_chem_comp.pdbx_synonyms                        FKB-001
+_chem_comp.pdbx_synonyms                        ?
 _chem_comp.pdbx_formal_charge                   0
-_chem_comp.pdbx_initial_date                    2001-11-06
-_chem_comp.pdbx_modified_date                   2020-06-17
+_chem_comp.pdbx_initial_date                    2003-04-24
+_chem_comp.pdbx_modified_date                   2021-10-22
 _chem_comp.pdbx_ambiguous_flag                  N
 _chem_comp.pdbx_release_status                  REL
 _chem_comp.pdbx_replaced_by                     ?
 _chem_comp.pdbx_replaces                        ?
-_chem_comp.formula_weight                       624.715
+_chem_comp.formula_weight                       197.236
 _chem_comp.one_letter_code                      ?
-_chem_comp.three_letter_code                    001
+_chem_comp.three_letter_code                    ?
 _chem_comp.pdbx_model_coordinates_details       ?
 _chem_comp.pdbx_model_coordinates_missing_flag  N
 _chem_comp.pdbx_ideal_coordinates_details       ?
 _chem_comp.pdbx_ideal_coordinates_missing_flag  N
-_chem_comp.pdbx_model_coordinates_db_code       1J4R
+_chem_comp.pdbx_model_coordinates_db_code       ?
 _chem_comp.pdbx_subcomponent_list               ?
 _chem_comp.pdbx_processing_site                 RCSB
 #   #
@@ -154,93 +1354,32 @@ _chem_comp_atom.pdbx_model_Cartn_z_ideal
 _chem_comp_atom.pdbx_component_atom_id
 _chem_comp_atom.pdbx_component_comp_id
 _chem_comp_atom.pdbx_ordinal
-001  C01   C01   C  0  1  Y  N  N  26.108  12.501  25.848   0.484  -0.006  -3.053  C01   001   1  
-001  C02   C02   C  0  1  Y  N  N  25.498  13.476  26.660   0.579   1.363  -3.213  C02   001   2  
-001  C03   C03   C  0  1  Y  N  N  26.077  13.812  27.910   1.689   1.916  -3.833  C03   001   3  
-001  C04   C04   C  0  1  Y  N  N  27.271  13.166  28.347   2.705   1.090  -4.300  C04   001   4  
-001  C05   C05   C  0  1  Y  N  N  27.879  12.190  27.538   2.609  -0.286  -4.132  C05   001   5  
-001  C06   C06   C  0  1  Y  N  N  27.300  11.861  26.289   1.495  -0.831  -3.510  C06   001   6  
-001  O03   O03   O  0  1  N  N  N  25.493  14.769  28.709   1.781   3.264  -3.990  O03   001   7  
-001  C07   C07   C  0  1  N  N  N  24.318  15.454  28.253   0.597   3.827  -3.422  C07   001   8  
-001  O04   O04   O  0  1  N  N  N  27.862  13.516  29.556   3.796   1.629  -4.910  O04   001   9  
-001  C08   C08   C  0  1  N  N  N  27.081  13.366  30.766   3.501   1.688  -6.307  C08   001  10  
-001  O05   O05   O  0  1  N  N  N  29.004  11.523  28.001   3.603  -1.098  -4.582  O05   001  11  
-001  C09   C09   C  0  1  N  N  N  29.839  10.812  27.079   3.214  -2.438  -4.272  C09   001  12  
-001  C10   C10   C  0  1  N  N  N  25.502  12.055  24.548  -0.724  -0.603  -2.378  C10   001  13  
-001  F10   F10   F  0  1  N  N  N  24.509  12.877  24.144  -1.837   0.211  -2.610  F10   001  14  
-001  F11   F11   F  0  1  N  N  N  24.945  10.855  24.781  -0.964  -1.880  -2.894  F11   001  15  
-001  C11   C11   C  0  1  N  N  N  26.460  11.880  23.441  -0.473  -0.700  -0.895  C11   001  16  
-001  O11   O11   O  0  1  N  N  N  26.822  10.747  23.163  -0.825   0.199  -0.160  O11   001  17  
-001  N12   N12   N  0  1  N  N  N  26.958  12.941  22.761   0.142  -1.785  -0.385  N12   001  18  
-001  C12   C12   C  0  1  N  N  N  26.680  14.371  23.122   0.658  -2.838  -1.270  C12   001  19  
-001  C13   C13   C  0  1  N  N  N  26.326  15.255  21.885   2.135  -3.077  -0.941  C13   001  20  
-001  C14   C14   C  0  1  N  N  N  27.344  15.061  20.741   2.279  -3.385   0.551  C14   001  21  
-001  C15   C15   C  0  1  N  N  N  27.564  13.571  20.408   1.790  -2.187   1.369  C15   001  22  
-001  C16   C16   C  0  1  N  N  S  27.938  12.754  21.659   0.314  -1.935   1.067  C16   001  23  
-001  C17   C17   C  0  1  N  N  N  29.320  13.158  22.147  -0.138  -0.679   1.766  C17   001  24  
-001  O17   O17   O  0  1  N  N  N  30.235  13.267  21.354   0.483   0.348   1.624  O17   001  25  
-001  O18   O18   O  0  1  N  N  N  29.567  13.406  23.456  -1.230  -0.700   2.546  O18   001  26  
-001  C18   C18   C  0  1  N  N  S  30.921  13.770  23.757  -1.665   0.510   3.220  C18   001  27  
-001  C19   C19   C  0  1  N  N  N  31.603  12.604  24.468  -0.998   0.597   4.595  C19   001  28  
-001  C20   C20   C  0  1  N  N  N  33.010  13.010  24.940   0.522   0.627   4.423  C20   001  29  
-001  C21   C21   C  0  1  N  N  N  33.954  11.846  24.721   1.189   0.713   5.797  C21   001  30  
-001  C22   C22   C  0  1  Y  N  N  34.617  11.998  23.378   2.687   0.743   5.628  C22   001  31  
-001  C23   C23   C  0  1  Y  N  N  35.552  13.034  23.155   3.413  -0.433   5.615  C23   001  32  
-001  N23   N23   N  0  1  Y  N  N  36.204  13.109  21.980   4.722  -0.415   5.462  N23   001  33  
-001  C24   C24   C  0  1  Y  N  N  35.987  12.205  20.983   5.389   0.714   5.327  C24   001  34  
-001  C25   C25   C  0  1  Y  N  N  35.064  11.161  21.140   4.731   1.929   5.335  C25   001  35  
-001  C26   C26   C  0  1  Y  N  N  34.371  11.062  22.354   3.354   1.950   5.489  C26   001  36  
-001  C27   C27   C  0  1  N  N  N  30.983  15.038  24.632  -3.185   0.480   3.392  C27   001  37  
-001  C28   C28   C  0  1  N  N  N  29.607  15.614  24.881  -3.852   0.394   2.018  C28   001  38  
-001  C29   C29   C  0  1  N  N  N  29.219  15.326  26.330  -5.372   0.364   2.189  C29   001  39  
-001  C30   C30   C  0  1  Y  N  N  28.253  16.389  26.784  -6.028   0.278   0.836  C30   001  40  
-001  C31   C31   C  0  1  Y  N  N  27.048  16.577  26.093  -6.299  -0.956   0.276  C31   001  41  
-001  C32   C32   C  0  1  Y  N  N  26.148  17.559  26.509  -6.902  -1.034  -0.966  C32   001  42  
-001  C33   C33   C  0  1  Y  N  N  26.454  18.360  27.617  -7.234   0.122  -1.647  C33   001  43  
-001  C34   C34   C  0  1  Y  N  N  27.662  18.169  28.307  -6.964   1.357  -1.087  C34   001  44  
-001  C35   C35   C  0  1  Y  N  N  28.561  17.186  27.889  -6.365   1.435   0.157  C35   001  45  
-001  H021  1H02  H  0  0  N  N  N  24.573  13.972  26.319  -0.213   2.004  -2.854  H021  001  46  
-001  H061  1H06  H  0  0  N  N  N  27.782  11.099  25.653   1.418  -1.901  -3.383  H061  001  47  
-001  H071  1H07  H  0  0  N  N  N  23.845  16.229  28.900   0.626   4.912  -3.524  H071  001  48  
-001  H072  2H07  H  0  0  N  N  N  24.535  15.907  27.257  -0.277   3.436  -3.942  H072  001  49  
-001  H073  3H07  H  0  0  N  N  N  23.545  14.695  27.986   0.540   3.564  -2.366  H073  001  50  
-001  H081  1H08  H  0  0  N  N  N  27.554  13.646  31.735   4.351   2.115  -6.840  H081  001  51  
-001  H082  2H08  H  0  0  N  N  N  26.122  13.924  30.653   3.306   0.682  -6.680  H082  001  52  
-001  H083  3H08  H  0  0  N  N  N  26.708  12.317  30.832   2.621   2.312  -6.466  H083  001  53  
-001  H091  1H09  H  0  0  N  N  N  30.743  10.276  27.451   3.984  -3.128  -4.616  H091  001  54  
-001  H092  2H09  H  0  0  N  N  N  29.206  10.088  26.513   3.089  -2.540  -3.195  H092  001  55  
-001  H093  3H09  H  0  0  N  N  N  30.150  11.513  26.270   2.272  -2.667  -4.770  H093  001  56  
-001  H121  1H12  H  0  0  N  N  N  25.883  14.437  23.899   0.095  -3.757  -1.111  H121  001  57  
-001  H122  2H12  H  0  0  N  N  N  27.530  14.809  23.694   0.561  -2.522  -2.308  H122  001  58  
-001  H131  1H13  H  0  0  N  N  N  25.282  15.071  21.537   2.505  -3.921  -1.524  H131  001  59  
-001  H132  2H13  H  0  0  N  N  N  26.228  16.329  22.166   2.712  -2.185  -1.186  H132  001  60  
-001  H141  1H14  H  0  0  N  N  N  27.048  15.638  19.834   1.682  -4.262   0.800  H141  001  61  
-001  H142  2H14  H  0  0  N  N  N  28.309  15.571  20.967   3.325  -3.580   0.783  H142  001  62  
-001  H151  1H15  H  0  0  N  N  N  26.678  13.136  19.889   1.914  -2.398   2.432  H151  001  63  
-001  H152  2H15  H  0  0  N  N  N  28.320  13.443  19.598   2.369  -1.304   1.103  H152  001  64  
-001  H161  1H16  H  0  0  N  N  N  27.929  11.677  21.367  -0.280  -2.780   1.414  H161  001  65  
-001  H181  1H18  H  0  0  N  N  N  31.451  13.996  22.802  -1.383   1.379   2.625  H181  001  66  
-001  H191  1H19  H  0  0  N  N  N  30.982  12.209  25.305  -1.324   1.505   5.100  H191  001  67  
-001  H192  2H19  H  0  0  N  N  N  31.626  11.687  23.832  -1.279  -0.272   5.190  H192  001  68  
-001  H201  1H20  H  0  0  N  N  N  33.368  13.946  24.452   0.849  -0.282   3.917  H201  001  69  
-001  H202  2H20  H  0  0  N  N  N  33.017  13.371  25.994   0.804   1.495   3.827  H202  001  70  
-001  H211  1H21  H  0  0  N  N  N  34.692  11.736  25.549   0.863   1.622   6.303  H211  001  71  
-001  H212  2H21  H  0  0  N  N  N  33.445  10.860  24.834   0.908  -0.155   6.393  H212  001  72  
-001  H231  1H23  H  0  0  N  N  N  35.777  13.801  23.914   2.901  -1.378   5.723  H231  001  73  
-001  H241  1H24  H  0  0  N  N  N  36.559  12.318  20.047   6.463   0.689   5.207  H241  001  74  
-001  H251  1H25  H  0  0  N  N  N  34.887  10.435  20.328   5.283   2.851   5.224  H251  001  75  
-001  H261  1H26  H  0  0  N  N  N  33.636  10.252  22.502   2.813   2.885   5.499  H261  001  76  
-001  H271  1H27  H  0  0  N  N  N  31.522  14.845  25.588  -3.466  -0.388   3.988  H271  001  77  
-001  H272  2H27  H  0  0  N  N  N  31.669  15.800  24.195  -3.511   1.389   3.898  H272  001  78  
-001  H281  1H28  H  0  0  N  N  N  29.543  16.698  24.627  -3.570   1.262   1.422  H281  001  79  
-001  H282  2H28  H  0  0  N  N  N  28.848  15.243  24.152  -3.525  -0.515   1.512  H282  001  80  
-001  H291  1H29  H  0  0  N  N  N  28.818  14.294  26.469  -5.653  -0.505   2.785  H291  001  81  
-001  H292  2H29  H  0  0  N  N  N  30.104  15.237  27.001  -5.698   1.272   2.695  H292  001  82  
-001  H311  1H31  H  0  0  N  N  N  26.807  15.949  25.218  -6.040  -1.859   0.808  H311  001  83  
-001  H321  1H32  H  0  0  N  N  N  25.199  17.701  25.964  -7.113  -1.998  -1.404  H321  001  84  
-001  H331  1H33  H  0  0  N  N  N  25.745  19.139  27.945  -7.704   0.061  -2.618  H331  001  85  
-001  H341  1H34  H  0  0  N  N  N  27.906  18.794  29.182  -7.223   2.260  -1.619  H341  001  86  
-001  H351  1H35  H  0  0  N  N  N  29.511  17.039  28.429  -6.154   2.399   0.595  H351  001  87  
+DRG  C4    C4    C  0  1  Y  N  N  25.540  30.363  12.390  -0.943  -0.167   2.381  C4    DRG   1
+DRG  C14   C14   C  0  1  Y  N  N  24.480  29.461  12.106  -0.899  -0.190   1.002  C14   DRG   2
+DRG  C5    C5    C  0  1  N  N  N  23.387  29.236  13.159  -2.139  -0.415   0.187  C5    DRG   3
+DRG  C6    C6    C  0  1  N  N  N  22.248  28.270  12.843  -2.089   0.396  -1.104  C6    DRG   4
+DRG  C11   C11   C  0  1  Y  N  N  22.237  27.561  11.485  -0.787   0.177  -1.826  C11   DRG   5
+DRG  C7    C7    C  0  1  Y  N  N  21.178  26.674  11.202  -0.753   0.165  -3.206  C7    DRG   6
+DRG  C8    C8    C  0  1  Y  N  N  21.132  26.005   9.962   0.447  -0.014  -3.869  C8    DRG   7
+DRG  C9    C9    C  0  1  Y  N  N  22.152  26.223   9.008   1.621  -0.181  -3.158  C9    DRG   8
+DRG  C10   C10   C  0  1  Y  N  N  23.222  27.107   9.273   1.598  -0.179  -1.777  C10   DRG   9
+DRG  C12   C12   C  0  1  Y  N  N  23.278  27.787  10.518   0.393  -0.010  -1.106  C12   DRG  10
+DRG  C13   C13   C  0  1  Y  N  N  24.439  28.777  10.850   0.336  -0.014   0.374  C13   DRG  11
+DRG  N1    N1    N  0  1  Y  N  N  25.426  29.016   9.970   1.430   0.151   1.103  N1    DRG  12
+DRG  N2    N2    N  0  1  Y  N  N  26.437  29.874  10.234   1.389   0.175   2.387  N2    DRG  13
+DRG  C3    C3    C  0  1  Y  N  N  26.530  30.561  11.414   0.260   0.024   3.064  C3    DRG  14
+DRG  N3    N3    N  0  1  N  N  N  27.542  31.402  11.633   0.273   0.062   4.454  N3    DRG  15
+DRG  HC4   HC4   H  0  1  N  N  N  25.593  30.900  13.352  -1.874  -0.293   2.913  HC4   DRG  16
+DRG  HC51  1HC5  H  0  0  N  N  N  22.954  30.223  13.445  -2.222  -1.474  -0.057  HC51  DRG  17
+DRG  HC52  2HC5  H  0  0  N  N  N  23.868  28.925  14.116  -3.011  -0.112   0.768  HC52  DRG  18
+DRG  HC61  1HC6  H  0  0  N  N  N  21.277  28.801  12.980  -2.913   0.092  -1.750  HC61  DRG  19
+DRG  HC62  2HC6  H  0  0  N  N  N  22.192  27.503  13.650  -2.193   1.454  -0.866  HC62  DRG  20
+DRG  HC7   HC7   H  0  1  N  N  N  20.386  26.504  11.950  -1.665   0.296  -3.768  HC7   DRG  21
+DRG  HC8   HC8   H  0  1  N  N  N  20.302  25.314   9.739   0.467  -0.026  -4.949  HC8   DRG  22
+DRG  HC9   HC9   H  0  1  N  N  N  22.112  25.695   8.041   2.556  -0.312  -3.682  HC9   DRG  23
+DRG  H10C  CH10  H  0  0  N  N  N  24.007  27.265   8.514   2.514  -0.307  -1.219  H10C  DRG  24
+DRG  HN31  1HN3  H  0  0  N  N  N  28.001  31.129  12.502   1.109   0.196   4.928  HN31  DRG  25
+DRG  HN32  2HN3  H  0  0  N  N  N  28.261  31.546  10.924  -0.554  -0.039   4.949  HN32  DRG  26
 #   #
 loop_
 _chem_comp_bond.comp_id
@@ -250,96 +1389,34 @@ _chem_comp_bond.value_order
 _chem_comp_bond.pdbx_aromatic_flag
 _chem_comp_bond.pdbx_stereo_config
 _chem_comp_bond.pdbx_ordinal
-001  C01  C02   DOUB  Y  N   1  
-001  C01  C06   SING  Y  N   2  
-001  C01  C10   SING  N  N   3  
-001  C02  C03   SING  Y  N   4  
-001  C02  H021  SING  N  N   5  
-001  C03  C04   DOUB  Y  N   6  
-001  C03  O03   SING  N  N   7  
-001  C04  C05   SING  Y  N   8  
-001  C04  O04   SING  N  N   9  
-001  C05  C06   DOUB  Y  N  10  
-001  C05  O05   SING  N  N  11  
-001  C06  H061  SING  N  N  12  
-001  O03  C07   SING  N  N  13  
-001  C07  H071  SING  N  N  14  
-001  C07  H072  SING  N  N  15  
-001  C07  H073  SING  N  N  16  
-001  O04  C08   SING  N  N  17  
-001  C08  H081  SING  N  N  18  
-001  C08  H082  SING  N  N  19  
-001  C08  H083  SING  N  N  20  
-001  O05  C09   SING  N  N  21  
-001  C09  H091  SING  N  N  22  
-001  C09  H092  SING  N  N  23  
-001  C09  H093  SING  N  N  24  
-001  C10  F10   SING  N  N  25  
-001  C10  F11   SING  N  N  26  
-001  C10  C11   SING  N  N  27  
-001  C11  O11   DOUB  N  N  28  
-001  C11  N12   SING  N  N  29  
-001  N12  C12   SING  N  N  30  
-001  N12  C16   SING  N  N  31  
-001  C12  C13   SING  N  N  32  
-001  C12  H121  SING  N  N  33  
-001  C12  H122  SING  N  N  34  
-001  C13  C14   SING  N  N  35  
-001  C13  H131  SING  N  N  36  
-001  C13  H132  SING  N  N  37  
-001  C14  C15   SING  N  N  38  
-001  C14  H141  SING  N  N  39  
-001  C14  H142  SING  N  N  40  
-001  C15  C16   SING  N  N  41  
-001  C15  H151  SING  N  N  42  
-001  C15  H152  SING  N  N  43  
-001  C16  C17   SING  N  N  44  
-001  C16  H161  SING  N  N  45  
-001  C17  O17   DOUB  N  N  46  
-001  C17  O18   SING  N  N  47  
-001  O18  C18   SING  N  N  48  
-001  C18  C19   SING  N  N  49  
-001  C18  C27   SING  N  N  50  
-001  C18  H181  SING  N  N  51  
-001  C19  C20   SING  N  N  52  
-001  C19  H191  SING  N  N  53  
-001  C19  H192  SING  N  N  54  
-001  C20  C21   SING  N  N  55  
-001  C20  H201  SING  N  N  56  
-001  C20  H202  SING  N  N  57  
-001  C21  C22   SING  N  N  58  
-001  C21  H211  SING  N  N  59  
-001  C21  H212  SING  N  N  60  
-001  C22  C23   DOUB  Y  N  61  
-001  C22  C26   SING  Y  N  62  
-001  C23  N23   SING  Y  N  63  
-001  C23  H231  SING  N  N  64  
-001  N23  C24   DOUB  Y  N  65  
-001  C24  C25   SING  Y  N  66  
-001  C24  H241  SING  N  N  67  
-001  C25  C26   DOUB  Y  N  68  
-001  C25  H251  SING  N  N  69  
-001  C26  H261  SING  N  N  70  
-001  C27  C28   SING  N  N  71  
-001  C27  H271  SING  N  N  72  
-001  C27  H272  SING  N  N  73  
-001  C28  C29   SING  N  N  74  
-001  C28  H281  SING  N  N  75  
-001  C28  H282  SING  N  N  76  
-001  C29  C30   SING  N  N  77  
-001  C29  H291  SING  N  N  78  
-001  C29  H292  SING  N  N  79  
-001  C30  C31   DOUB  Y  N  80  
-001  C30  C35   SING  Y  N  81  
-001  C31  C32   SING  Y  N  82  
-001  C31  H311  SING  N  N  83  
-001  C32  C33   DOUB  Y  N  84  
-001  C32  H321  SING  N  N  85  
-001  C33  C34   SING  Y  N  86  
-001  C33  H331  SING  N  N  87  
-001  C34  C35   DOUB  Y  N  88  
-001  C34  H341  SING  N  N  89  
-001  C35  H351  SING  N  N  90  
+DRG  C4   C14   DOUB  Y  N   1
+DRG  C4   C3    SING  Y  N   2
+DRG  C4   HC4   SING  N  N   3
+DRG  C14  C5    SING  N  N   4
+DRG  C14  C13   SING  Y  N   5
+DRG  C5   C6    SING  N  N   6
+DRG  C5   HC51  SING  N  N   7
+DRG  C5   HC52  SING  N  N   8
+DRG  C6   C11   SING  N  N   9
+DRG  C6   HC61  SING  N  N  10
+DRG  C6   HC62  SING  N  N  11
+DRG  C11  C7    DOUB  Y  N  12
+DRG  C11  C12   SING  Y  N  13
+DRG  C7   C8    SING  Y  N  14
+DRG  C7   HC7   SING  N  N  15
+DRG  C8   C9    DOUB  Y  N  16
+DRG  C8   HC8   SING  N  N  17
+DRG  C9   C10   SING  Y  N  18
+DRG  C9   HC9   SING  N  N  19
+DRG  C10  C12   DOUB  Y  N  20
+DRG  C10  H10C  SING  N  N  21
+DRG  C12  C13   SING  Y  N  22
+DRG  C13  N1    DOUB  Y  N  23
+DRG  N1   N2    SING  Y  N  24
+DRG  N2   C3    DOUB  Y  N  25
+DRG  C3   N3    SING  N  N  26
+DRG  N3   HN31  SING  N  N  27
+DRG  N3   HN32  SING  N  N  28
 #   #
 loop_
 _pdbx_chem_comp_descriptor.comp_id
@@ -347,13 +1424,13 @@ _pdbx_chem_comp_descriptor.type
 _pdbx_chem_comp_descriptor.program
 _pdbx_chem_comp_descriptor.program_version
 _pdbx_chem_comp_descriptor.descriptor
-001  SMILES            ACDLabs               10.04  "O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4"  
-001  SMILES_CANONICAL  CACTVS                3.341  "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4"  
-001  SMILES            CACTVS                3.341  "COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[CH]2C(=O)O[CH](CCCc3ccccc3)CCCc4cccnc4"  
-001  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F"  
-001  SMILES            "OpenEye OEToolkits"  1.5.0  "COc1cc(cc(c1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCc3ccccc3)CCCc4cccnc4)(F)F"  
-001  InChI             InChI                 1.03   "InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1"  
-001  InChIKey          InChI                 1.03   NBYCDVVSYOMFMS-VMPREFPWSA-N  
+DRG  SMILES            ACDLabs               10.04  "n1nc(N)cc3c1c2ccccc2CC3"
+DRG  SMILES_CANONICAL  CACTVS                3.341  Nc1cc2CCc3ccccc3c2nn1
+DRG  SMILES            CACTVS                3.341  Nc1cc2CCc3ccccc3c2nn1
+DRG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc-2c(c1)CCc3c2nnc(c3)N"
+DRG  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc-2c(c1)CCc3c2nnc(c3)N"
+DRG  InChI             InChI                 1.03   "InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)"
+DRG  InChIKey          InChI                 1.03   QKVREUJWFZJEJK-UHFFFAOYSA-N
 #   #
 loop_
 _pdbx_chem_comp_identifier.comp_id
@@ -361,248 +1438,402 @@ _pdbx_chem_comp_identifier.type
 _pdbx_chem_comp_identifier.program
 _pdbx_chem_comp_identifier.program_version
 _pdbx_chem_comp_identifier.identifier
-001  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate"  
-001  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "[(4S)-1-phenyl-7-pyridin-3-yl-heptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate"  
+DRG  "SYSTEMATIC NAME"  ACDLabs               10.04  "5,6-dihydrobenzo[h]cinnolin-3-amine"
+DRG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "5,6-dihydrobenzo[h]cinnolin-3-amine"
 #   #
 loop_
 _pdbx_chem_comp_audit.comp_id
 _pdbx_chem_comp_audit.action_type
 _pdbx_chem_comp_audit.date
 _pdbx_chem_comp_audit.processing_site
-001  "Create component"   2001-11-06  RCSB  
-001  "Modify descriptor"  2011-06-04  RCSB  
-001  "Modify synonyms"    2020-06-05  PDBE  
-#
-_pdbx_chem_comp_synonyms.ordinal     1
-_pdbx_chem_comp_synonyms.comp_id     001
-_pdbx_chem_comp_synonyms.name        FKB-001
-_pdbx_chem_comp_synonyms.provenance  ?
-_pdbx_chem_comp_synonyms.type        ?
+DRG  "Create component"      2003-04-24  RCSB
+DRG  "Modify aromatic_flag"  2011-06-04  RCSB
+DRG  "Modify descriptor"     2011-06-04  RCSB
+DRG  "Other modification"    2021-10-22  RCSB
 ##
 
-data_hello
-# 
-_chem_comp.id                                    hello 
-_chem_comp.name                                  "N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE" 
-_chem_comp.type                                  NON-POLYMER 
-_chem_comp.pdbx_type                             HETAIN 
-_chem_comp.formula                               "C23 H35 N3 O6" 
-_chem_comp.mon_nstd_parent_comp_id               ? 
-_chem_comp.pdbx_synonyms                         ? 
-_chem_comp.pdbx_formal_charge                    0 
-_chem_comp.pdbx_initial_date                     2006-02-02 
-_chem_comp.pdbx_modified_date                    2011-06-04 
-_chem_comp.pdbx_ambiguous_flag                   ? 
-_chem_comp.pdbx_release_status                   REL 
-_chem_comp.pdbx_replaced_by                      ? 
-_chem_comp.pdbx_replaces                         ? 
-_chem_comp.formula_weight                        449.541 
-_chem_comp.one_letter_code                       ? 
-_chem_comp.three_letter_code                     ABC 
-_chem_comp.pdbx_model_coordinates_details        ? 
-_chem_comp.pdbx_model_coordinates_missing_flag   N 
-_chem_comp.pdbx_ideal_coordinates_details        ? 
-_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
-_chem_comp.pdbx_model_coordinates_db_code        2FV9 
-_chem_comp.pdbx_subcomponent_list                ? 
-_chem_comp.pdbx_processing_site                  RCSB 
-# 
-loop_
-_chem_comp_atom.comp_id 
-_chem_comp_atom.atom_id 
-_chem_comp_atom.alt_atom_id 
-_chem_comp_atom.type_symbol 
-_chem_comp_atom.charge 
-_chem_comp_atom.pdbx_align 
-_chem_comp_atom.pdbx_aromatic_flag 
-_chem_comp_atom.pdbx_leaving_atom_flag 
-_chem_comp_atom.pdbx_stereo_config 
-_chem_comp_atom.model_Cartn_x 
-_chem_comp_atom.model_Cartn_y 
-_chem_comp_atom.model_Cartn_z 
-_chem_comp_atom.pdbx_model_Cartn_x_ideal 
-_chem_comp_atom.pdbx_model_Cartn_y_ideal 
-_chem_comp_atom.pdbx_model_Cartn_z_ideal 
-_chem_comp_atom.pdbx_component_atom_id 
-_chem_comp_atom.pdbx_component_comp_id 
-_chem_comp_atom.pdbx_ordinal 
-hello C1   C1   C 0 1 N N S 46.822 28.736 39.606 -1.036 0.293  0.447  C1   hello 1  
-hello C2   C2   C 0 1 N N S 47.362 28.034 38.343 -1.041 1.804  0.685  C2   hello 2  
-hello C3   C3   C 0 1 N N N 47.592 29.054 37.227 -2.288 2.191  1.482  C3   hello 3  
-hello C4   C4   C 0 1 N N N 48.413 28.490 36.077 -2.201 1.595  2.888  C4   hello 4  
-hello C5   C5   C 0 1 N N N 47.164 31.038 40.170 1.298  -0.400 0.528  C5   hello 5  
-hello C6   C6   C 0 1 N N N 46.616 27.699 40.714 -2.203 -0.081 -0.431 C6   hello 6  
-hello C7   C7   C 0 1 N N S 45.033 26.134 41.646 -4.574 -0.548 -0.745 C7   hello 7  
-hello C8   C8   C 0 1 N N N 44.110 26.453 42.830 -5.705 -1.025 0.168  C8   hello 8  
-hello C9   C9   C 0 1 N N N 49.255 34.145 39.314 3.102  1.743  -0.050 C9   hello 9  
-hello C10  C10  C 0 1 N N N 48.267 33.014 39.174 3.051  0.539  -0.954 C10  hello 10 
-hello C11  C11  C 0 1 N N N 44.371 25.081 40.768 -5.072 0.577  -1.616 C11  hello 11 
-hello C12  C12  C 0 1 N N N 46.362 26.955 37.909 -1.048 2.533  -0.660 C12  hello 12 
-hello N3   N3   N 0 1 N N N 47.721 29.826 39.993 0.214  -0.094 -0.212 N3   hello 13 
-hello O6   O6   O 0 1 N N N 47.572 27.258 41.353 -2.016 -0.388 -1.589 O6   hello 14 
-hello O1   O1   O 0 1 N N N 44.776 23.902 40.843 -4.546 1.663  -1.559 O1   hello 15 
-hello O2   O2   O 0 1 N N N 49.764 36.278 39.767 3.491  4.079  0.300  O2   hello 16 
-hello C13  C13  C 0 1 N N N 44.829 27.070 44.037 -5.227 -2.228 0.984  C13  hello 17 
-hello C20  C20  C 0 1 N N N 46.070 26.260 44.416 -6.295 -2.601 2.015  C20  hello 18 
-hello C21  C21  C 0 1 N N N 43.884 27.145 45.240 -4.984 -3.415 0.050  C21  hello 19 
-hello N1   N1   N 0 1 N N N 48.758 35.374 39.517 3.443  2.947  -0.549 N1   hello 20 
-hello O3   O3   O 0 1 N N N 50.462 33.928 39.241 2.836  1.629  1.128  O3   hello 21 
-hello C22  C22  C 0 1 N N R 48.164 32.160 40.439 2.615  -0.686 -0.148 C22  hello 22 
-hello C23  C23  C 0 1 N N N 47.734 32.989 41.662 3.673  -1.004 0.911  C23  hello 23 
-hello O4   O4   O 0 1 N N N 45.963 31.279 40.109 1.215  -0.446 1.737  O4   hello 24 
-hello N2   N2   N 0 1 N N N 45.328 27.357 40.908 -3.454 -0.074 0.071  N2   hello 25 
-hello O5   O5   O 0 1 N N N 43.450 25.442 40.002 -6.101 0.373  -2.453 O5   hello 26 
-hello C14  C14  C 0 1 Y N N 47.872 32.180 42.937 4.945  -1.443 0.233  C14  hello 27 
-hello C15  C15  C 0 1 Y N N 49.078 32.236 43.691 5.955  -0.528 0.000  C15  hello 28 
-hello C16  C16  C 0 1 Y N N 49.197 31.509 44.911 7.122  -0.931 -0.622 C16  hello 29 
-hello C17  C17  C 0 1 Y N N 48.108 30.717 45.376 7.280  -2.248 -1.010 C17  hello 30 
-hello C18  C18  C 0 1 Y N N 46.912 30.633 44.610 6.270  -3.163 -0.776 C18  hello 31 
-hello C19  C19  C 0 1 Y N N 46.792 31.365 43.390 5.105  -2.761 -0.151 C19  hello 32 
-hello H1   H1   H 0 1 N N N 45.842 29.195 39.406 -1.120 -0.226 1.402  H1   hello 33 
-hello H2   H2   H 0 1 N N N 48.329 27.559 38.563 -0.150 2.086  1.246  H2   hello 34 
-hello H31  1H3  H 0 1 N N N 48.153 29.898 37.656 -3.175 1.805  0.978  H31  hello 35 
-hello H32  2H3  H 0 1 N N N 46.613 29.366 36.835 -2.353 3.277  1.551  H32  hello 36 
-hello H41  1H4  H 0 1 N N N 48.839 27.520 36.372 -3.041 1.949  3.486  H41  hello 37 
-hello H42  2H4  H 0 1 N N N 49.226 29.188 35.830 -2.233 0.507  2.825  H42  hello 38 
-hello H43  3H4  H 0 1 N N N 47.767 28.354 35.197 -1.267 1.905  3.356  H43  hello 39 
-hello H7   H7   H 0 1 N N N 45.990 25.727 42.003 -4.241 -1.373 -1.374 H7   hello 40 
-hello H81  1H8  H 0 1 N N N 43.681 25.498 43.167 -5.992 -0.219 0.843  H81  hello 41 
-hello H82  2H8  H 0 1 N N N 43.351 27.170 42.485 -6.563 -1.315 -0.438 H82  hello 42 
-hello H101 1H10 H 0 0 N N N 48.618 32.363 38.359 4.039  0.361  -1.379 H101 hello 43 
-hello H102 2H10 H 0 0 N N N 47.276 33.442 38.963 2.337  0.718  -1.758 H102 hello 44 
-hello H121 1H12 H 0 0 N N N 45.442 27.047 38.505 -0.961 3.606  -0.493 H121 hello 45 
-hello H122 2H12 H 0 0 N N N 46.804 25.960 38.068 -0.208 2.189  -1.264 H122 hello 46 
-hello H123 3H12 H 0 0 N N N 46.123 27.084 36.843 -1.981 2.321  -1.182 H123 hello 47 
-hello HN3  HN3  H 0 1 N N N 48.702 29.676 40.120 0.261  -0.130 -1.180 HN3  hello 48 
-hello HO2  HO2  H 0 1 N N N 50.212 36.486 38.956 3.753  4.830  -0.249 HO2  hello 49 
-hello H13  H13  H 0 1 N N N 45.144 28.085 43.753 -4.300 -1.974 1.497  H13  hello 50 
-hello H201 1H20 H 0 0 N N N 45.761 25.304 44.864 -5.994 -3.509 2.537  H201 hello 51 
-hello H202 2H20 H 0 0 N N N 46.671 26.828 45.142 -6.406 -1.789 2.733  H202 hello 52 
-hello H203 3H20 H 0 0 N N N 46.671 26.066 43.515 -7.245 -2.770 1.509  H203 hello 53 
-hello H211 1H21 H 0 0 N N N 43.223 26.266 45.242 -4.224 -3.149 -0.685 H211 hello 54 
-hello H212 2H21 H 0 0 N N N 43.277 28.060 45.173 -4.644 -4.272 0.631  H212 hello 55 
-hello H213 3H21 H 0 0 N N N 44.473 27.163 46.169 -5.911 -3.669 -0.463 H213 hello 56 
-hello HN1  HN1  H 0 1 N N N 47.785 35.603 39.490 3.656  3.039  -1.491 HN1  hello 57 
-hello H22  H22  H 0 1 N N N 49.155 31.746 40.677 2.502  -1.540 -0.816 H22  hello 58 
-hello H231 1H23 H 0 0 N N N 46.680 33.278 41.540 3.868  -0.113 1.508  H231 hello 59 
-hello H232 2H23 H 0 0 N N N 48.373 33.882 41.733 3.311  -1.803 1.558  H232 hello 60 
-hello HN2  HN2  H 0 1 N N N 44.589 27.930 40.553 -3.612 0.245  0.974  HN2  hello 61 
-hello HO5  HO5  H 0 1 N N N 43.132 24.692 39.513 -6.421 1.094  -3.012 HO5  hello 62 
-hello H15  H15  H 0 1 N N N 49.906 32.832 43.337 5.832  0.501  0.303  H15  hello 63 
-hello H16  H16  H 0 1 N N N 50.112 31.558 45.483 7.911  -0.216 -0.804 H16  hello 64 
-hello H17  H17  H 0 1 N N N 48.190 30.180 46.310 8.191  -2.563 -1.496 H17  hello 65 
-hello H18  H18  H 0 1 N N N 46.095 30.015 44.951 6.393  -4.192 -1.080 H18  hello 66 
-hello H19  H19  H 0 1 N N N 45.883 31.302 42.810 4.316  -3.476 0.032  H19  hello 67 
-# 
-loop_
-_chem_comp_bond.comp_id 
-_chem_comp_bond.atom_id_1 
-_chem_comp_bond.atom_id_2 
-_chem_comp_bond.value_order 
-_chem_comp_bond.pdbx_aromatic_flag 
-_chem_comp_bond.pdbx_stereo_config 
-_chem_comp_bond.pdbx_ordinal 
-hello C1  C2   SING N N 1  
-hello C1  C6   SING N N 2  
-hello C1  N3   SING N N 3  
-hello C1  H1   SING N N 4  
-hello C2  C3   SING N N 5  
-hello C2  C12  SING N N 6  
-hello C2  H2   SING N N 7  
-hello C3  C4   SING N N 8  
-hello C3  H31  SING N N 9  
-hello C3  H32  SING N N 10 
-hello C4  H41  SING N N 11 
-hello C4  H42  SING N N 12 
-hello C4  H43  SING N N 13 
-hello C5  N3   SING N N 14 
-hello C5  C22  SING N N 15 
-hello C5  O4   DOUB N N 16 
-hello C6  O6   DOUB N N 17 
-hello C6  N2   SING N N 18 
-hello C7  C8   SING N N 19 
-hello C7  C11  SING N N 20 
-hello C7  N2   SING N N 21 
-hello C7  H7   SING N N 22 
-hello C8  C13  SING N N 23 
-hello C8  H81  SING N N 24 
-hello C8  H82  SING N N 25 
-hello C9  C10  SING N N 26 
-hello C9  N1   SING N N 27 
-hello C9  O3   DOUB N N 28 
-hello C10 C22  SING N N 29 
-hello C10 H101 SING N N 30 
-hello C10 H102 SING N N 31 
-hello C11 O1   DOUB N N 32 
-hello C11 O5   SING N N 33 
-hello C12 H121 SING N N 34 
-hello C12 H122 SING N N 35 
-hello C12 H123 SING N N 36 
-hello N3  HN3  SING N N 37 
-hello O2  N1   SING N N 38 
-hello O2  HO2  SING N N 39 
-hello C13 C20  SING N N 40 
-hello C13 C21  SING N N 41 
-hello C13 H13  SING N N 42 
-hello C20 H201 SING N N 43 
-hello C20 H202 SING N N 44 
-hello C20 H203 SING N N 45 
-hello C21 H211 SING N N 46 
-hello C21 H212 SING N N 47 
-hello C21 H213 SING N N 48 
-hello N1  HN1  SING N N 49 
-hello C22 C23  SING N N 50 
-hello C22 H22  SING N N 51 
-hello C23 C14  SING N N 52 
-hello C23 H231 SING N N 53 
-hello C23 H232 SING N N 54 
-hello N2  HN2  SING N N 55 
-hello O5  HO5  SING N N 56 
-hello C14 C15  DOUB Y N 57 
-hello C14 C19  SING Y N 58 
-hello C15 C16  SING Y N 59 
-hello C15 H15  SING N N 60 
-hello C16 C17  DOUB Y N 61 
-hello C16 H16  SING N N 62 
-hello C17 C18  SING Y N 63 
-hello C17 H17  SING N N 64 
-hello C18 C19  DOUB Y N 65 
-hello C18 H18  SING N N 66 
-hello C19 H19  SING N N 67 
-# 
-loop_
-_pdbx_chem_comp_descriptor.comp_id 
-_pdbx_chem_comp_descriptor.type 
-_pdbx_chem_comp_descriptor.program 
-_pdbx_chem_comp_descriptor.program_version 
-_pdbx_chem_comp_descriptor.descriptor 
-hello SMILES           ACDLabs              10.04 "O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C" 
-hello SMILES_CANONICAL CACTVS               3.341 "CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O" 
-hello SMILES           CACTVS               3.341 "CC[CH](C)[CH](NC(=O)[CH](CC(=O)NO)Cc1ccccc1)C(=O)N[CH](CC(C)C)C(O)=O" 
-hello SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO" 
-hello SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1ccccc1)CC(=O)NO" 
-hello InChI            InChI                1.03  
-"InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17+,18-,20-/m0/s1" 
-hello InChIKey         InChI                1.03  MWZOULASPWUGJJ-NFBUACBFSA-N 
-# 
-loop_
-_pdbx_chem_comp_identifier.comp_id 
-_pdbx_chem_comp_identifier.type 
-_pdbx_chem_comp_identifier.program 
-_pdbx_chem_comp_identifier.program_version 
-_pdbx_chem_comp_identifier.identifier 
-hello "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine"                                                             
-hello "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S,3S)-2-[[(2R)-4-(hydroxyamino)-4-oxo-2-(phenylmethyl)butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid" 
-# 
-loop_
-_pdbx_chem_comp_audit.comp_id 
-_pdbx_chem_comp_audit.action_type 
-_pdbx_chem_comp_audit.date 
-_pdbx_chem_comp_audit.processing_site 
-hello "Create component"  2006-02-02 RCSB 
-hello "Modify descriptor" 2011-06-04 RCSB 
+data_INH
+#
+_chem_comp.id                                    INH
+_chem_comp.name                                  "N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE"
+_chem_comp.type                                  NON-POLYMER
+_chem_comp.pdbx_type                             HETAIN
+_chem_comp.formula                               "C25 H35 N6 O4"
+_chem_comp.mon_nstd_parent_comp_id               ?
+_chem_comp.pdbx_synonyms                         ?
+_chem_comp.pdbx_formal_charge                    1
+_chem_comp.pdbx_initial_date                     1999-07-08
+_chem_comp.pdbx_modified_date                    2023-09-18
+_chem_comp.pdbx_ambiguous_flag                   N
+_chem_comp.pdbx_release_status                   REL
+_chem_comp.pdbx_replaced_by                      ?
+_chem_comp.pdbx_replaces                         ?
+_chem_comp.formula_weight                        483.583
+_chem_comp.one_letter_code                       ?
+_chem_comp.three_letter_code                     ?
+_chem_comp.pdbx_model_coordinates_details        ?
+_chem_comp.pdbx_model_coordinates_missing_flag   N
+_chem_comp.pdbx_ideal_coordinates_details        Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N
+_chem_comp.pdbx_model_coordinates_db_code        ?
+_chem_comp.pdbx_subcomponent_list                ?
+_chem_comp.pdbx_processing_site                  EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+INH C1  C1  C 0 1 N N N -20.881 92.757  80.045 -2.105 4.342  -0.929 C1  INH 1
+INH C2  C2  C 0 1 N N R -20.674 91.761  81.203 -1.691 3.182  -1.837 C2  INH 2
+INH C3  C3  C 0 1 N N N -21.449 92.193  82.446 -2.119 3.475  -3.252 C3  INH 3
+INH O4  O4  O 0 1 N N N -22.571 92.688  82.278 -2.883 2.729  -3.819 O4  INH 4
+INH O5  O5  O 0 1 N N N -20.968 92.052  83.600 -1.652 4.563  -3.883 O5  INH 5
+INH N6  N6  N 0 1 N N N -19.218 91.552  81.401 -2.336 1.945  -1.376 N6  INH 6
+INH C7  C7  C 0 1 N N S -18.483 92.761  81.796 -1.602 1.359  -0.247 C7  INH 7
+INH C8  C8  C 0 1 N N N -17.601 92.447  83.016 -2.526 0.417  0.528  C8  INH 8
+INH C9  C9  C 0 1 N N N -16.697 93.599  83.431 -3.654 1.226  1.173  C9  INH 9
+INH C10 C10 C 0 1 Y N N -15.946 93.459  84.717 -4.564 0.299  1.936  C10 INH 10
+INH C11 C11 C 0 1 Y N N -16.108 94.399  85.732 -4.313 0.025  3.267  C11 INH 11
+INH C12 C12 C 0 1 Y N N -15.404 94.298  86.913 -5.148 -0.826 3.967  C12 INH 12
+INH C13 C13 C 0 1 Y N N -14.520 93.253  87.100 -6.235 -1.401 3.336  C13 INH 13
+INH C14 C14 C 0 1 Y N N -14.343 92.304  86.099 -6.487 -1.126 2.006  C14 INH 14
+INH C15 C15 C 0 1 Y N N -15.057 92.412  84.913 -5.654 -0.272 1.306  C15 INH 15
+INH C16 C16 C 0 1 N N N -17.612 93.192  80.625 -0.417 0.585  -0.765 C16 INH 16
+INH O17 O17 O 0 1 N N N -17.052 92.348  79.924 -0.359 0.278  -1.937 O17 INH 17
+INH N18 N18 N 0 1 N N N -17.509 94.499  80.414 0.577  0.233  0.074  N18 INH 18
+INH C19 C19 C 0 1 N N S -16.688 95.026  79.334 1.729  -0.519 -0.430 C19 INH 19
+INH C20 C20 C 0 1 N N N -17.325 96.250  78.724 2.938  -0.265 0.472  C20 INH 20
+INH C21 C21 C 0 1 N N N -18.708 96.066  78.230 3.344  1.207  0.377  C21 INH 21
+INH C22 C22 C 0 1 N N N -19.118 97.393  77.724 4.553  1.462  1.279  C22 INH 22
+INH N23 N23 N 0 1 N N N -20.480 97.426  77.232 4.942  2.872  1.188  N23 INH 23
+INH C24 C24 C 0 1 N N N -21.206 98.543  77.200 6.005  3.336  1.912  C24 INH 24
+INH N25 N25 N 0 1 N N N -22.451 98.522  76.726 6.688  2.507  2.700  N25 INH 25
+INH N26 N26 N 1 1 N N N -20.681 99.684  77.654 6.358  4.618  1.830  N26 INH 26
+INH C27 C27 C 0 1 N N N -15.318 95.441  79.841 1.405  -1.991 -0.433 C27 INH 27
+INH O28 O28 O 0 1 N N N -15.185 95.880  80.981 0.319  -2.374 -0.051 O28 INH 28
+INH N29 N29 N 0 1 N N N -14.338 95.406  78.936 2.322  -2.882 -0.859 N29 INH 29
+INH C30 C30 C 0 1 Y N N -13.010 95.709  79.052 1.989  -4.238 -0.954 C30 INH 30
+INH C31 C31 C 0 1 Y N N -12.143 95.253  78.065 0.702  -4.615 -1.313 C31 INH 31
+INH C32 C32 C 0 1 Y N N -10.766 95.494  78.153 0.376  -5.953 -1.406 C32 INH 32
+INH C33 C33 C 0 1 Y N N -10.257 96.196  79.229 1.331  -6.919 -1.142 C33 INH 33
+INH C34 C34 C 0 1 Y N N -11.110 96.660  80.216 2.614  -6.547 -0.785 C34 INH 34
+INH C35 C35 C 0 1 Y N N -12.484 96.415  80.123 2.947  -5.209 -0.696 C35 INH 35
+INH H36 H36 H 0 1 N N N -20.930 93.780  80.445 -1.874 4.093  0.107  H36 INH 36
+INH H37 H37 H 0 1 N N N -20.040 92.679  79.340 -1.559 5.241  -1.216 H37 INH 37
+INH H38 H38 H 0 1 N N N -21.820 92.522  79.523 -3.175 4.519  -1.031 H38 INH 38
+INH H39 H39 H 0 1 N N N -21.098 90.776  80.958 -0.608 3.062  -1.803 H39 INH 39
+INH HO5 HO5 H 0 1 N N N -21.588 92.374  84.244 -1.955 4.709  -4.790 HO5 INH 40
+INH H40 H40 H 0 1 N N N -19.101 90.871  82.124 -3.301 2.109  -1.134 H40 INH 41
+INH H41 H41 H 0 1 N N N -19.183 93.567  82.062 -1.256 2.153  0.414  H41 INH 42
+INH H42 H42 H 0 1 N N N -18.262 92.210  83.863 -2.952 -0.318 -0.155 H42 INH 43
+INH H43 H43 H 0 1 N N N -16.948 91.608  82.735 -1.957 -0.094 1.304  H43 INH 44
+INH H44 H44 H 0 1 N N N -15.947 93.720  82.635 -3.229 1.962  1.856  H44 INH 45
+INH H45 H45 H 0 1 N N N -17.375 94.451  83.588 -4.224 1.738  0.397  H45 INH 46
+INH H46 H46 H 0 1 N N N -16.796 95.220  85.592 -3.464 0.475  3.760  H46 INH 47
+INH H47 H47 H 0 1 N N N -15.543 95.034  87.691 -4.951 -1.041 5.007  H47 INH 48
+INH H48 H48 H 0 1 N N N -13.966 93.173  88.024 -6.887 -2.066 3.883  H48 INH 49
+INH H49 H49 H 0 1 N N N -13.653 91.486  86.244 -7.336 -1.576 1.513  H49 INH 50
+INH H50 H50 H 0 1 N N N -14.919 91.674  84.136 -5.853 -0.054 0.268  H50 INH 51
+INH H51 H51 H 0 1 N N N -18.005 95.133  81.008 0.530  0.478  1.011  H51 INH 52
+INH H52 H52 H 0 1 N N N -16.594 94.223  78.588 1.958  -0.196 -1.446 H52 INH 53
+INH H53 H53 H 0 1 N N N -17.350 97.031  79.498 2.680  -0.505 1.503  H53 INH 54
+INH H54 H54 H 0 1 N N N -16.717 96.506  77.844 3.770  -0.892 0.150  H54 INH 55
+INH H55 H55 H 0 1 N N N -18.742 95.312  77.429 3.602  1.448  -0.654 H55 INH 56
+INH H56 H56 H 0 1 N N N -19.381 95.704  79.021 2.512  1.835  0.699  H56 INH 57
+INH H57 H57 H 0 1 N N N -19.034 98.116  78.549 4.295  1.222  2.310  H57 INH 58
+INH H58 H58 H 0 1 N N N -18.459 97.638  76.878 5.385  0.835  0.957  H58 INH 59
+INH H59 H59 H 0 1 N N N -20.892 96.576  76.903 4.444  3.476  0.615  H59 INH 60
+INH H60 H60 H 0 1 N N N -22.860 99.434  76.769 6.431  1.573  2.759  H60 INH 61
+INH H61 H61 H 0 1 N N N -22.913 97.707  76.376 7.442  2.836  3.213  H61 INH 62
+INH H62 H62 H 0 1 N N N -19.746 99.538  77.977 7.112  4.947  2.343  H62 INH 63
+INH H63 H63 H 0 1 N N N -21.157 100.563 77.669 5.861  5.222  1.257  H63 INH 64
+INH H64 H64 H 0 1 N N N -14.621 95.110  78.024 3.213  -2.583 -1.100 H64 INH 65
+INH H65 H65 H 0 1 N N N -12.536 94.706  77.220 -0.045 -3.861 -1.518 H65 INH 66
+INH H66 H66 H 0 1 N N N -10.103 95.132  77.381 -0.625 -6.247 -1.684 H66 INH 67
+INH H67 H67 H 0 1 N N N -9.196  96.382  79.300 1.074  -7.965 -1.215 H67 INH 68
+INH H68 H68 H 0 1 N N N -10.715 97.211  81.057 3.357  -7.303 -0.579 H68 INH 69
+INH H69 H69 H 0 1 N N N -13.144 96.781  80.896 3.951  -4.920 -0.422 H69 INH 70
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+INH C1  C2  SING N N 1
+INH C1  H36 SING N N 2
+INH C1  H37 SING N N 3
+INH C1  H38 SING N N 4
+INH C2  C3  SING N N 5
+INH C2  N6  SING N N 6
+INH C2  H39 SING N N 7
+INH C3  O4  DOUB N N 8
+INH C3  O5  SING N N 9
+INH O5  HO5 SING N N 10
+INH N6  C7  SING N N 11
+INH N6  H40 SING N N 12
+INH C7  C8  SING N N 13
+INH C7  C16 SING N N 14
+INH C7  H41 SING N N 15
+INH C8  C9  SING N N 16
+INH C8  H42 SING N N 17
+INH C8  H43 SING N N 18
+INH C9  C10 SING N N 19
+INH C9  H44 SING N N 20
+INH C9  H45 SING N N 21
+INH C10 C11 DOUB Y N 22
+INH C10 C15 SING Y N 23
+INH C11 C12 SING Y N 24
+INH C11 H46 SING N N 25
+INH C12 C13 DOUB Y N 26
+INH C12 H47 SING N N 27
+INH C13 C14 SING Y N 28
+INH C13 H48 SING N N 29
+INH C14 C15 DOUB Y N 30
+INH C14 H49 SING N N 31
+INH C15 H50 SING N N 32
+INH C16 O17 DOUB N N 33
+INH C16 N18 SING N N 34
+INH N18 C19 SING N N 35
+INH N18 H51 SING N N 36
+INH C19 C20 SING N N 37
+INH C19 C27 SING N N 38
+INH C19 H52 SING N N 39
+INH C20 C21 SING N N 40
+INH C20 H53 SING N N 41
+INH C20 H54 SING N N 42
+INH C21 C22 SING N N 43
+INH C21 H55 SING N N 44
+INH C21 H56 SING N N 45
+INH C22 N23 SING N N 46
+INH C22 H57 SING N N 47
+INH C22 H58 SING N N 48
+INH N23 C24 SING N N 49
+INH N23 H59 SING N N 50
+INH C24 N25 SING N N 51
+INH C24 N26 DOUB N N 52
+INH N25 H60 SING N N 53
+INH N25 H61 SING N N 54
+INH N26 H62 SING N N 55
+INH N26 H63 SING N N 56
+INH C27 O28 DOUB N N 57
+INH C27 N29 SING N N 58
+INH N29 C30 SING N N 59
+INH N29 H64 SING N N 60
+INH C30 C31 DOUB Y N 61
+INH C30 C35 SING Y N 62
+INH C31 C32 SING Y N 63
+INH C31 H65 SING N N 64
+INH C32 C33 DOUB Y N 65
+INH C32 H66 SING N N 66
+INH C33 C34 SING Y N 67
+INH C33 H67 SING N N 68
+INH C34 C35 DOUB Y N 69
+INH C34 H68 SING N N 70
+INH C35 H69 SING N N 71
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+INH SMILES           ACDLabs              10.04 "O=C(Nc1ccccc1)C(NC(=O)C(NC(C(=O)O)C)CCc2ccccc2)CCCNC(=[NH2+])\N"
+INH SMILES_CANONICAL CACTVS               3.341 "C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O"
+INH SMILES           CACTVS               3.341 "C[CH](N[CH](CCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O"
+INH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)Nc2ccccc2"
+INH SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc2ccccc2"
+INH InChI            InChI                1.03  "InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1"
+INH InChIKey         InChI                1.03  HDGWGGCPTVXRNA-QMMLZNLJSA-O
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+INH "SYSTEMATIC NAME" ACDLabs              10.04 "amino{[(4S)-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxo-5-(phenylamino)pentyl]amino}methaniminium"
+INH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[[(4S)-4-[[(2S)-2-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-4-phenyl-butanoyl]amino]-5-oxo-5-phenylazanyl-pentyl]amino]methylidene]azanium"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+INH "Create component"   1999-07-08 EBI
+INH "Modify descriptor"  2011-06-04 RCSB
+INH "Other modification" 2021-10-22 RCSB
+#
+
+data_LIG
 #
 
+_chem_comp.id                                   LIG
+_chem_comp.name                                 "3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE"
+_chem_comp.type                                 NON-POLYMER
+_chem_comp.pdbx_type                            HETAIN
+_chem_comp.formula                              "C15 H11 N3"
+_chem_comp.mon_nstd_parent_comp_id              ?
+_chem_comp.pdbx_synonyms                        ?
+_chem_comp.pdbx_formal_charge                   0
+_chem_comp.pdbx_initial_date                    2001-09-17
+_chem_comp.pdbx_modified_date                   2021-10-22
+_chem_comp.pdbx_ambiguous_flag                  N
+_chem_comp.pdbx_release_status                  REL
+_chem_comp.pdbx_replaced_by                     89E
+_chem_comp.pdbx_replaces                        ?
+_chem_comp.formula_weight                       233.268
+_chem_comp.one_letter_code                      ?
+_chem_comp.three_letter_code                    ?
+_chem_comp.pdbx_model_coordinates_details       ?
+_chem_comp.pdbx_model_coordinates_missing_flag  N
+_chem_comp.pdbx_ideal_coordinates_details       ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag  N
+_chem_comp.pdbx_model_coordinates_db_code       1JVP
+_chem_comp.pdbx_subcomponent_list               ?
+_chem_comp.pdbx_processing_site                 RCSB
+#   #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+LIG  N1    N1    N  0  1  Y  N  N   1.803  32.306   7.312   2.110  -0.258   0.770  N1    LIG   1
+LIG  N3    N3    N  0  1  Y  N  N   0.645  32.788   7.881   2.269  -0.267  -0.621  N3    LIG   2
+LIG  C4    C4    C  0  1  Y  N  N   0.168  31.899   8.610   1.082  -0.120  -1.179  C4    LIG   3
+LIG  C5    C5    C  0  1  Y  N  N   0.864  30.842   8.618   0.130  -0.014  -0.152  C5    LIG   4
+LIG  C6    C6    C  0  1  Y  N  N   1.907  31.064   7.816   0.782  -0.101   1.040  C6    LIG   5
+LIG  C7    C7    C  0  1  Y  N  N   3.017  30.083   7.516   0.163  -0.036   2.382  C7    LIG   6
+LIG  C8    C8    C  0  1  Y  N  N   3.044  28.832   8.130   0.526   0.960   3.294  C8    LIG   7
+LIG  C10   C10   C  0  1  Y  N  N   4.086  27.947   7.838  -0.075   0.983   4.535  C10   LIG   8
+LIG  N12   N12   N  0  1  Y  N  N   5.063  28.293   6.965  -0.980   0.082   4.865  N12   LIG   9
+LIG  C13   C13   C  0  1  Y  N  N   5.055  29.504   6.364  -1.351  -0.874   4.036  C13   LIG  10
+LIG  C15   C15   C  0  1  Y  N  N   4.034  30.422   6.625  -0.805  -0.967   2.773  C15   LIG  11
+LIG  C17   C17   C  0  1  N  N  N   0.318  29.709   9.502  -1.219   0.151  -0.805  C17   LIG  12
+LIG  C20   C20   C  0  1  Y  N  N  -0.973  30.537  10.007  -0.971   0.132  -2.293  C20   LIG  13
+LIG  C21   C21   C  0  1  Y  N  N  -1.023  31.810   9.468   0.396  -0.029  -2.493  C21   LIG  14
+LIG  C22   C22   C  0  1  Y  N  N  -2.032  32.727   9.739   0.897  -0.080  -3.795  C22   LIG  15
+LIG  C24   C24   C  0  1  Y  N  N  -3.039  32.304  10.624   0.038   0.029  -4.868  C24   LIG  16
+LIG  C26   C26   C  0  1  Y  N  N  -3.006  31.007  11.187  -1.319   0.190  -4.660  C26   LIG  17
+LIG  C28   C28   C  0  1  Y  N  N  -1.967  30.105  10.882  -1.822   0.242  -3.373  C28   LIG  18
+LIG  HN1   HN1   H  0  1  N  N  N   2.623  32.893   7.462   2.819  -0.348   1.426  HN1   LIG  19
+LIG  HC8   HC8   H  0  1  N  N  N   2.249  28.545   8.839   1.267   1.700   3.030  HC8   LIG  20
+LIG  HC10  HC10  H  0  0  N  N  N   4.138  26.950   8.308   0.198   1.749   5.245  HC10  LIG  21
+LIG  HC13  HC13  H  0  0  N  N  N   5.875  29.741   5.665  -2.096  -1.590   4.348  HC13  LIG  22
+LIG  HC15  HC15  H  0  0  N  N  N   4.030  31.408   6.130  -1.113  -1.753   2.099  HC15  LIG  23
+LIG  H171  1H17  H  0  0  N  N  N   0.147  28.713   9.028  -1.663   1.103  -0.511  H171  LIG  24
+LIG  H172  2H17  H  0  0  N  N  N   0.995  29.277  10.274  -1.876  -0.671  -0.523  H172  LIG  25
+LIG  HC22  HC22  H  0  0  N  N  N  -2.033  33.729   9.279   1.957  -0.206  -3.961  HC22  LIG  26
+LIG  HC24  HC24  H  0  0  N  N  N  -3.860  32.994  10.878   0.427  -0.010  -5.875  HC24  LIG  27
+LIG  HC26  HC26  H  0  0  N  N  N  -3.806  30.692  11.877  -1.987   0.275  -5.504  HC26  LIG  28
+LIG  HC28  HC28  H  0  0  N  N  N  -1.932  29.091  11.315  -2.883   0.367  -3.213  HC28  LIG  29
+#   #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+LIG  N1   N3    SING  Y  N   1
+LIG  N1   C6    SING  Y  N   2
+LIG  N1   HN1   SING  N  N   3
+LIG  N3   C4    DOUB  Y  N   4
+LIG  C4   C5    SING  Y  N   5
+LIG  C4   C21   SING  Y  N   6
+LIG  C5   C6    DOUB  Y  N   7
+LIG  C5   C17   SING  N  N   8
+LIG  C6   C7    SING  Y  N   9
+LIG  C7   C8    DOUB  Y  N  10
+LIG  C7   C15   SING  Y  N  11
+LIG  C8   C10   SING  Y  N  12
+LIG  C8   HC8   SING  N  N  13
+LIG  C10  N12   DOUB  Y  N  14
+LIG  C10  HC10  SING  N  N  15
+LIG  N12  C13   SING  Y  N  16
+LIG  C13  C15   DOUB  Y  N  17
+LIG  C13  HC13  SING  N  N  18
+LIG  C15  HC15  SING  N  N  19
+LIG  C17  C20   SING  N  N  20
+LIG  C17  H171  SING  N  N  21
+LIG  C17  H172  SING  N  N  22
+LIG  C20  C21   DOUB  Y  N  23
+LIG  C20  C28   SING  Y  N  24
+LIG  C21  C22   SING  Y  N  25
+LIG  C22  C24   DOUB  Y  N  26
+LIG  C22  HC22  SING  N  N  27
+LIG  C24  C26   SING  Y  N  28
+LIG  C24  HC24  SING  N  N  29
+LIG  C26  C28   DOUB  Y  N  30
+LIG  C26  HC26  SING  N  N  31
+LIG  C28  HC28  SING  N  N  32
+#   #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+LIG  SMILES            ACDLabs               10.04  "n4ccc(c1c3c(nn1)c2ccccc2C3)cc4"
+LIG  SMILES_CANONICAL  CACTVS                3.341  "C1c2ccccc2c3n[nH]c(c13)c4ccncc4"
+LIG  SMILES            CACTVS                3.341  "C1c2ccccc2c3n[nH]c(c13)c4ccncc4"
+LIG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc-2c(c1)Cc3c2n[nH]c3c4ccncc4"
+LIG  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc-2c(c1)Cc3c2n[nH]c3c4ccncc4"
+LIG  InChI             InChI                 1.03   "InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)"
+LIG  InChIKey          InChI                 1.03   NHOACLCXCKJMAK-UHFFFAOYSA-N
+#   #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+LIG  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole"
+LIG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-pyridin-4-yl-2,4-dihydroindeno[3,2-c]pyrazole"
+#   #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+LIG  "Create component"      2001-09-17  RCSB
+LIG  "Modify aromatic_flag"  2011-06-04  RCSB
+LIG  "Modify descriptor"     2011-06-04  RCSB
+LIG  "Other modification"    2021-10-22  RCSB
+##
+
 data_NH4
 #
 _chem_comp.id                                    NH4
@@ -776,3 +2007,154 @@ _pdbx_chem_comp_audit.date
 _pdbx_chem_comp_audit.processing_site
 OX "Create component" 1999-07-08 RCSB
 #
+
+data_UNK
+#
+_chem_comp.id                                    UNK
+_chem_comp.name                                  UNKNOWN
+_chem_comp.type                                  "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type                             ATOMP
+_chem_comp.formula                               "C4 H9 N O2"
+_chem_comp.mon_nstd_parent_comp_id               ?
+_chem_comp.pdbx_synonyms                         ?
+_chem_comp.pdbx_formal_charge                    0
+_chem_comp.pdbx_initial_date                     1999-07-08
+_chem_comp.pdbx_modified_date                    2023-11-03
+_chem_comp.pdbx_ambiguous_flag                   N
+_chem_comp.pdbx_release_status                   REL
+_chem_comp.pdbx_replaced_by                      ?
+_chem_comp.pdbx_replaces                         ?
+_chem_comp.formula_weight                        103.120
+_chem_comp.one_letter_code                       X
+_chem_comp.three_letter_code                     UNK
+_chem_comp.pdbx_model_coordinates_details        ?
+_chem_comp.pdbx_model_coordinates_missing_flag   Y
+_chem_comp.pdbx_ideal_coordinates_details        ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N
+_chem_comp.pdbx_model_coordinates_db_code        ?
+_chem_comp.pdbx_subcomponent_list                ?
+_chem_comp.pdbx_processing_site                  RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.pdbx_backbone_atom_flag
+_chem_comp_atom.pdbx_n_terminal_atom_flag
+_chem_comp_atom.pdbx_c_terminal_atom_flag
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+UNK N   N   N 0 1 N N N Y Y N 52.705 47.668 60.026 1.827  -0.498 -1.278 N   UNK 1
+UNK CA  CA  C 0 1 N N S Y N N 52.466 46.987 58.775 2.145  -1.162 -2.517 CA  UNK 2
+UNK C   C   C 0 1 N N N Y N Y 52.739 45.530 58.918 1.576  -0.429 -3.719 C   UNK 3
+UNK O   O   O 0 1 N N N Y N Y 51.888 44.688 58.564 0.850  0.554  -3.635 O   UNK 4
+UNK CB  CB  C 0 1 N N N N N N 53.344 47.568 57.694 1.719  -2.634 -2.491 CB  UNK 5
+UNK CG  CG  C 0 1 N N N N N N ?      ?      ?      0.211  -2.855 -2.469 CG  UNK 6
+UNK OXT OXT O 0 1 N Y N Y N Y ?      ?      ?      1.959  -0.964 -4.903 OXT UNK 7
+UNK H   HN  H 0 1 N N N Y Y N 53.686 47.825 60.138 0.900  -0.131 -1.145 H   UNK 8
+UNK H2  2HN H 0 1 N Y N Y Y N 52.225 48.545 60.025 2.576  -0.233 -0.660 H2  UNK 9
+UNK HA  HA  H 0 1 N N N Y N N 51.411 47.125 58.496 3.236  -1.108 -2.608 HA  UNK 10
+UNK HB1 1HB H 0 1 N N N N N N 52.753 47.709 56.777 2.152  -3.122 -1.609 HB1 UNK 11
+UNK HB2 2HB H 0 1 N N N N N N 53.742 48.538 58.027 2.132  -3.146 -3.370 HB2 UNK 12
+UNK HG1 1HG H 0 1 N N N N N N -1.109 0.111  -0.012 -0.250 -2.387 -1.594 HG1 UNK 13
+UNK HG2 2HG H 0 1 N N N N N N 0.649  0.429  -0.799 -0.007 -3.927 -2.427 HG2 UNK 14
+UNK HG3 3HG H 0 1 N N N N N N -0.162 -1.098 0.108  -0.268 -2.456 -3.368 HG3 UNK 15
+UNK HXT HXT H 0 1 N Y N Y N Y 0.174  -0.929 0.091  1.587  -0.471 -5.665 HXT UNK 16
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+UNK N   CA  SING N N 1
+UNK N   H   SING N N 2
+UNK N   H2  SING N N 3
+UNK CA  C   SING N N 4
+UNK CA  CB  SING N N 5
+UNK CA  HA  SING N N 6
+UNK C   O   DOUB N N 7
+UNK C   OXT SING N N 8
+UNK CB  CG  SING N N 9
+UNK CB  HB1 SING N N 10
+UNK CB  HB2 SING N N 11
+UNK CG  HG1 SING N N 12
+UNK CG  HG2 SING N N 13
+UNK CG  HG3 SING N N 14
+UNK OXT HXT SING N N 15
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+UNK SMILES           ACDLabs              10.04 "O=C(O)C(N)CC"
+UNK SMILES_CANONICAL CACTVS               3.341 "CC[C@H](N)C(O)=O"
+UNK SMILES           CACTVS               3.341 "CC[CH](N)C(O)=O"
+UNK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](C(=O)O)N"
+UNK SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(C(=O)O)N"
+UNK InChI            InChI                1.03  "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1"
+UNK InChIKey         InChI                1.03  QWCKQJZIFLGMSD-VKHMYHEASA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+UNK "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-aminobutanoic acid"
+UNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminobutanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+UNK "Create component"  1999-07-08 RCSB
+UNK "Modify descriptor" 2011-06-04 RCSB
+UNK "Modify backbone"   2023-11-03 PDBE
+#
+
+data_UNL
+#
+_chem_comp.id                                   UNL
+_chem_comp.name                                 "Unknown ligand"
+_chem_comp.type                                 NON-POLYMER
+_chem_comp.pdbx_type                            HETAIN
+_chem_comp.formula                              ?
+_chem_comp.mon_nstd_parent_comp_id              ?
+_chem_comp.pdbx_synonyms                        ?
+_chem_comp.pdbx_formal_charge                   0
+_chem_comp.pdbx_initial_date                    2008-04-10
+_chem_comp.pdbx_modified_date                   2008-12-05
+_chem_comp.pdbx_ambiguous_flag                  Y
+_chem_comp.pdbx_release_status                  REL
+_chem_comp.pdbx_replaced_by                     ?
+_chem_comp.pdbx_replaces                        ?
+_chem_comp.formula_weight                       ?
+_chem_comp.one_letter_code                      ?
+_chem_comp.three_letter_code                    UNL
+_chem_comp.pdbx_model_coordinates_details       ?
+_chem_comp.pdbx_model_coordinates_missing_flag  N
+_chem_comp.pdbx_ideal_coordinates_details       ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag  N
+_chem_comp.pdbx_model_coordinates_db_code       ?
+_chem_comp.pdbx_subcomponent_list               ?
+_chem_comp.pdbx_processing_site                 RCSB
+##
diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst
index eee1181a1275a8615c6893dded821d314114bc68..523926fc33fea5d92baaa86587b03766dc527656 100644
--- a/modules/doc/actions.rst
+++ b/modules/doc/actions.rst
@@ -40,11 +40,16 @@ Details on the usage (output of ``ost compare-structures --help``):
                                 [--local-lddt] [--bb-lddt] [--bb-local-lddt]
                                 [--cad-score] [--local-cad-score]
                                 [--cad-exec CAD_EXEC]
-                                [--usalign-exec USALIGN_EXEC] [--qs-score]
-                                [--dockq] [--contact-scores] [--rigid-scores]
+                                [--usalign-exec USALIGN_EXEC]
+                                [--override-usalign-mapping] [--qs-score]
+                                [--dockq] [--ics] [--ips] [--rigid-scores]
                                 [--patch-scores] [--tm-score]
                                 [--lddt-no-stereochecks]
                                 [--n-max-naive N_MAX_NAIVE]
+                                [--dump-aligned-residues] [--dump-pepnuc-alns]
+                                [--dump-pepnuc-aligned-residues]
+                                [--min-pep-length MIN_PEP_LENGTH]
+                                [--min-nuc-length MIN_NUC_LENGTH]
 
   Evaluate model against reference 
 
@@ -104,6 +109,8 @@ Details on the usage (output of ``ost compare-structures --help``):
    * "cad_exec"
    * "usalign_exec"
    * "lddt_no_stereochecks"
+   * "min_pep_length"
+   * "min_nuc_length"
 
   The pairwise sequence alignments are computed with Needleman-Wunsch using
   BLOSUM62 (NUC44 for nucleotides). Many benchmarking scenarios preprocess the
@@ -351,6 +358,26 @@ Details on the usage (output of ``ost compare-structures --help``):
     --dump-pepnuc-aligned-residues
                           Dump additional info on model and reference residues
                           that occur in pepnuc alignments.
+    --min-pep-length MIN_PEP_LENGTH
+                          Relevant parameter if short peptides are involved in
+                          scoring.Minimum peptide length for a chain in the
+                          target structure to be considered in chain mapping.
+                          The chain mapping algorithm first performs an all vs.
+                          all pairwise sequence alignment to identify "equal"
+                          chains within the target structure. We go for simple
+                          sequence identity there. Short sequences can be
+                          problematic as they may produce high sequence identity
+                          alignments by pure chance.
+    --min-nuc-length MIN_NUC_LENGTH
+                          Relevant parameter if short nucleotides are involved
+                          in scoring.Minimum nucleotide length for a chain in
+                          the target structure to be considered in chain
+                          mapping. The chain mapping algorithm first performs an
+                          all vs. all pairwise sequence alignment to identify
+                          "equal" chains within the target structure. We go for
+                          simple sequence identity there. Short sequences can be
+                          problematic as they may produce high sequence identity
+                          alignments by pure chance.
 
 
 .. _ost compare ligand structures:
diff --git a/modules/doc/install.rst b/modules/doc/install.rst
index dd4d4d5e16b5d27ba0c6836070c8eedf2bb2ffbf..2f5470c56617356d5789cd0a7f569b939c05ace7 100644
--- a/modules/doc/install.rst
+++ b/modules/doc/install.rst
@@ -27,21 +27,21 @@ Installing the Dependencies
 
 OpenStructure requires a C++11 enabled compiler (e.g. recent gcc/clang) and uses 
 a bunch of open-source libraries. If you haven't already installed them, please 
-install them now! Where appropriate, the minimally required version is given in 
+install them now! Where appropriate, the preferred version is given in 
 parentheses.
 
-* `CMake <http://cmake.org>`_ (3.12.1)
-* `Python3 <http://python.org>`_ (3.6)
-* `Boost <http://boost.org>`_ (1.68)
+* `CMake <http://cmake.org>`_ (3.23.1)
+* `Python3 <http://python.org>`_ (3.9.5)
+* `Boost <http://boost.org>`_ (1.76.0)
 * `zlib <https://zlib.net/>`_ (usually comes with Boost or system)
-* `Eigen3 <http://eigen.tuxfamily.org>`_ (3.3.1)
-* `SQLite3 <https://www3.sqlite.org>`_ (3.24.0)
-* `FFTW3 <http://fftw.org>`_. By default, OpenStructure is compiled with single
+* `Eigen3 <http://eigen.tuxfamily.org>`_ (3.4.0)
+* `SQLite3 <https://www3.sqlite.org>`_ (3.35.4)
+* `FFTW3 <http://fftw.org>`_ (3.3.9). By default, OpenStructure is compiled with single
   precision and thus also requires FFTW to be compiled with single precision.
   Most platforms offer this as a second package. If you are compiling manually,
   use the `--enable-single` option.
-* `libtiff <http://www.libtiff.org>`_
-* `libpng <http://www.libpng.org>`_ (also needed for GUI)
+* `libtiff <http://www.libtiff.org>`_ (4.2.0)
+* `libpng <http://www.libpng.org>`_ (1.6.37, also needed for GUI)
 
 If you would like to use the info module, also install:
 
@@ -55,7 +55,7 @@ If you would like to use the graphical user interface (GUI), also install:
 
 If you would like to use the :mod:`molecular mechanics <ost.mol.mm>` module:
 
-* `OpenMM <https://simtk.org/home/openmm>`_ (7.1)
+* `OpenMM <https://simtk.org/home/openmm>`_ (7.7.0)
 
 We do not provide backwards compatibility to Python 2.7. The last
 release supporting Python 2.7 is 1.11.0.
diff --git a/modules/geom/src/circular_iterator.hh b/modules/geom/src/circular_iterator.hh
index 58d47ab462e3b2eb6cd0e5c2af0e18552659eb4e..059a51282b797c47ac9c76702d072fe60719b0e0 100644
--- a/modules/geom/src/circular_iterator.hh
+++ b/modules/geom/src/circular_iterator.hh
@@ -19,13 +19,15 @@
 #ifndef CIRCULAR_ITERATOR_HH
 #define CIRCULAR_ITERATOR_HH
 
-#include <iterator>
-
 template<typename T>
-class const_circular_iter : public std::iterator<std::bidirectional_iterator_tag,typename T::value_type>  
+class const_circular_iter
 {
-typedef typename T::const_iterator iterator;
-typedef typename T::value_type value_type;
+    using iterator = typename T::const_iterator;
+    using iterator_category = std::bidirectional_iterator_tag;
+    using value_type = typename T::value_type;
+    using difference_type = std::ptrdiff_t;
+    using pointer = value_type*;
+    using reference = value_type&;
 protected:
         iterator iter;
         iterator begin;
@@ -97,10 +99,15 @@ public:
 
 
 template<typename T>
-class circular_iter : public std::iterator<std::bidirectional_iterator_tag,typename T::value_type>  
+class circular_iter
 {
-typedef typename T::iterator iterator;
-typedef typename T::value_type value_type;
+    using iterator = typename T::iterator;
+    using iterator_category = std::bidirectional_iterator_tag;
+    using value_type = typename T::value_type;
+    using difference_type = std::ptrdiff_t;
+    using pointer = value_type*;
+    using reference = value_type&;
+
 private:
         iterator     iter;
         iterator     begin;
diff --git a/modules/io/doc/io.rst b/modules/io/doc/io.rst
index 9e6a01f43678a34e705cf1f1ac4260959e619fe7..70174b3753f094fb5654c9a89a650c04943cb422 100644
--- a/modules/io/doc/io.rst
+++ b/modules/io/doc/io.rst
@@ -67,9 +67,10 @@ and mmCIF files with :func:`LoadMMCIF` (this also gives you access to the
 :class:`MMCifInfo` class). It offers tighter control over the exact loading
 behaviour.
 
-
 .. autofunction:: ost.io.LoadPDB
 
+.. autofunction:: ost.io.LoadMMCIF
+
 .. function:: PDBStrToEntity(pdb_string, profile=IOProfile(), process=False)
 
   Load entity from a string in PDB format. By default the entity is loaded with
@@ -95,6 +96,16 @@ behaviour.
         pdb_str = pdb.read()
         ent = io.PDBStrToEntity(pdb_str, ost.io.profiles['DEFAULT'], True)
 
+
+.. function:: LoadSDF(filename)
+
+  Load an SDF file and return an entity.
+
+  :param filename: File to be loaded
+  :type filename: :class:`str`
+
+  :rtype: :class:`~ost.mol.EntityHandle`
+
 .. function:: SDFStrToEntity(sdf_string)
 
   Load entity from a string in SDF format.
@@ -295,6 +306,8 @@ file:
       
 .. autofunction:: ost.io.SavePDB
 
+.. autofunction:: ost.io.SaveMMCIF
+
 .. function:: EntityToPDBStr(ent, profile=IOProfile())
 
   Return entity as a string in PDB format. 
@@ -316,6 +329,15 @@ file:
 
   :rtype: string.
 
+.. function:: SaveSDF(ent, filename)
+
+  Save entity to disk as an SDF file.
+
+  :param ent: The entity to be saved
+  :type  ent: :class:`~ost.mol.EntityHandle` or :class:`~ost.mol.EntityView`
+  :param filename: The filename
+  :type  filename: string
+
 .. _seq-io:
 
 Sequences and Alignments
diff --git a/modules/io/doc/mmcif.rst b/modules/io/doc/mmcif.rst
index 6fd6997721b30d45909c353be39c9cbde1aa5274..91d6cda1f8f9a9461326f67257d1df9a6ebc0222 100644
--- a/modules/io/doc/mmcif.rst
+++ b/modules/io/doc/mmcif.rst
@@ -1,22 +1,21 @@
 mmCIF File Format
---------------------------------------------------------------------------------
+================================================================================
 
 .. currentmodule:: ost.io
 
 The mmCIF file format is a container for structural entities provided by the
-PDB. Here we describe how to load those files and how to deal with information
-provided above the legacy PDB format (:class:`MMCifInfo`,
+PDB. Saving/loading happens through dedicated convenient functions
+(:func:`ost.io.LoadMMCIF`/:func:`ost.io.SaveMMCIF`). Here provide more in-depth
+information on mmCIF IO and describe how to deal with information provided above
+the legacy PDB format (:class:`MMCifInfo`,
 :class:`MMCifInfoCitation`, :class:`MMCifInfoTransOp`,
 :class:`MMCifInfoBioUnit`, :class:`MMCifInfoStructDetails`,
 :class:`MMCifInfoObsolete`, :class:`MMCifInfoStructRef`,
 :class:`MMCifInfoStructRefSeq`, :class:`MMCifInfoStructRefSeqDif`,
 :class:`MMCifInfoRevisions`, :class:`MMCifInfoEntityBranchLink`).
 
-
-Loading mmCIF Files
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
-
-.. autofunction:: ost.io.LoadMMCIF
+Reading mmCIF files
+--------------------------------------------------------------------------------
 
 
 Categories Available
@@ -32,6 +31,8 @@ The following categories of a mmCIF file are considered by the reader:
 * ``exptl``: Goes into :class:`MMCifInfo` as :attr:`~MMCifInfo.method`.
 * ``refine``: Goes into :class:`MMCifInfo` as :attr:`~MMCifInfo.resolution`,
   :attr:`~MMCifInfo.r_free` and :attr:`~MMCifInfo.r_work`.
+* ``em_3d_reconstruction``: Goes into :class:`MMCifInfo` as
+  :attr:`~MMCifInfo.em_resolution`.
 * ``pdbx_struct_assembly``: Used for :class:`MMCifInfoBioUnit`.
 * ``pdbx_struct_assembly_gen``: Used for :class:`MMCifInfoBioUnit`.
 * ``pdbx_struct_oper_list``: Used for :class:`MMCifInfoBioUnit`.
@@ -60,7 +61,7 @@ Notes:
 * Structures in mmCIF format can have two chain names. The "new" chain name
   extracted from ``atom_site.label_asym_id`` is used to name the chains in the
   :class:`~ost.mol.EntityHandle`. The "old" (author provided) chain name is
-  extracted from ``atom_site.auth_asym_id`` for the first atom of the chain.
+  extracted from |atom_site.auth_asym_id|_ for the first atom of the chain.
   It is added as string property named "pdb_auth_chain_name" to the
   :class:`~ost.mol.ChainHandle`. The mapping is also stored in
   :class:`MMCifInfo` as :meth:`~MMCifInfo.GetMMCifPDBChainTr` and
@@ -76,21 +77,36 @@ Notes:
   we also store :class:`string properties<ost.GenericPropContainer>` on a
   per-residue level.
   For mmCIF files from the PDB, there is a unique mapping between
-  ("label_asym_id", "label_seq_id") and ("auth_asym_id", "auth_seq_id",
-  "pdbx_PDB_ins_code").
+  (``label_asym_id``, ``label_seq_id``) and (``auth_asym_id``, ``auth_seq_id``,
+  ``pdbx_PDB_ins_code``).
   The following data items are available:
 
     * ``atom_site.label_asym_id``: ``residue.chain.name``
-    * ``atom_site.label_seq_id``: ``residue.GetStringProp("resnum")``
+    * |atom_site.label_seq_id|_: ``residue.GetStringProp("resnum")``
       (this is the same as ``residue.number`` for residues in polymer chains.
       However, for ligands ``residue.number`` is unset in mmCIF, but it
       is set to 1 by openstructure.)
     * ``atom_site.label_entity_id``: ``residue.GetStringProp("entity_id")``
-    * ``atom_site.auth_asym_id``: ``residue.GetStringProp("pdb_auth_chain_name")``
+    * |atom_site.auth_asym_id|_: ``residue.GetStringProp("pdb_auth_chain_name")``
     * ``atom_site.auth_seq_id``: ``residue.GetStringProp("pdb_auth_resnum")``
     * ``atom_site.pdbx_PDB_ins_code``: ``residue.GetStringProp("pdb_auth_ins_code")``
+
+  The last two items might be missing (not empty) if the ``atom_site.auth_seq_id``
+  or ``atom_site.pdbx_PDB_ins_code`` are not present in the mmCIF file.
 * Missing values in the aforementioned data items will be denoted as ``.`` or
   ``?``.
+* Author residue numbers (``atom_site.auth_seq_id``) and insertion codes 
+  (``atom_site.pdbx_PDB_ins_code``) are optional according to the mmCIF 
+  dictionary. The data items (whole columns) can be omitted in structures where
+  the "new" residue numbers (|atom_site.label_seq_id|_) are defined (to valid
+  values). This is usually the case for polymer chains. However non-polymer and
+  water chains do not have valid "new" residue numbers. In structures 
+  containing such missing data, OST requires the presence of both "old" residue
+  numbers and insertion codes in order to identify and build residues properly.
+  It is a known limitation of the mmCIF format to allow ambiguous identifiers
+  for waters (and ligands to some extent) and so we have to require these
+  additional identifiers.
+
 
 Info Classes
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
@@ -124,14 +140,27 @@ of the annotation available.
     Also available as :meth:`GetMethod`. May also be modified by
     :meth:`SetMethod`.
 
+    Some PDB entries have multiple experimental methods. This function
+    only a single one of them.
+
   .. attribute:: resolution
 
-    Stores the resolution of the crystal structure. Set to 0 if no value in
+    Stores the resolution of the crystal structure, obtained from the
+    ``refine.ls_d_res_high`` data item. Set to 0 if no value in
     loaded mmCIF file.
 
     Also available as :meth:`GetResolution`. May also be modified by
     :meth:`SetResolution`.
 
+  .. attribute:: em_resolution
+
+    Stores the resolution of the EM reconstruction, obtained from the
+    ``em_3d_reconstruction.resolution`` data item. Set to 0 if no value
+    in loaded mmCIF file.
+
+    Also available as :meth:`GetEMResolution`. May also be modified by
+    :meth:`SetEMResolution`.
+
   .. attribute:: r_free
 
     Stores the R-free value of the crystal structure. Set to 0 if no value in
@@ -266,7 +295,7 @@ of the annotation available.
 
     :param cif_chain_id: atom_site.label_asym_id
     :type cif_chain_id: :class:`str`
-    :param pdb_chain_id: atom_site.auth_asym_id
+    :param pdb_chain_id: |atom_site.auth_asym_id|_
     :type pdb_chain_id: :class:`str`
 
   .. method:: GetMMCifPDBChainTr(cif_chain_id)
@@ -276,13 +305,13 @@ of the annotation available.
 
     :param cif_chain_id: atom_site.label_asym_id
     :type cif_chain_id: :class:`str`
-    :returns: atom_site.auth_asym_id as :class:`str` (empty if no mapping)
+    :returns: |atom_site.auth_asym_id|_ as :class:`str` (empty if no mapping)
 
   .. method:: AddPDBMMCifChainTr(pdb_chain_id, cif_chain_id)
 
     Set up a translation for a certain PDB chain name to the mmCIF chain name.
 
-    :param pdb_chain_id: atom_site.auth_asym_id
+    :param pdb_chain_id: |atom_site.auth_asym_id|_
     :type pdb_chain_id: :class:`str`
     :param cif_chain_id: atom_site.label_asym_id
     :type cif_chain_id: :class:`str`
@@ -291,7 +320,7 @@ of the annotation available.
 
     Get the translation of a certain PDB chain name to the mmCIF chain name.
 
-    :param pdb_chain_id: atom_site.auth_asym_id
+    :param pdb_chain_id: |atom_site.auth_asym_id|_
     :type pdb_chain_id: :class:`str`
     :returns: atom_site.label_asym_id as :class:`str` (empty if no mapping)
 
@@ -312,6 +341,15 @@ of the annotation available.
     :type cif_chain_id: :class:`str`
     :returns: atom_site.label_entity_id as :class:`str` (empty if no mapping)
 
+  .. method:: GetEntityIdsOfType(type)
+
+    Get list of entity ids for which :attr:`MMCifEntityDesc.entity_type` equals
+    *type*
+
+    :param type: Selection criteria of returned entity ids
+    :type type: :class:`str`
+    :returns: :class:`list` of :class:`str` representing selected entity ids
+
   .. method:: AddRevision(num, date, status, major=-1, minor=-1)
 
     Add a new iteration to the revision history.
@@ -383,6 +421,14 @@ of the annotation available.
 
     Establish all bonds stored for branched entities.
 
+  .. method:: GetEntityDesc(entity_id)
+
+    Get info of type :class:`MMCifEntityDesc` for specified *entity_id*.
+    The entity id for a chain can be fetched with :func:`GetMMCifEntityIdTr`.
+
+    :param entity_id: ID of entity
+    :type entity_id: :class:`str`
+
 .. class:: MMCifInfoCitation
 
   This stores citation information from an input file.
@@ -1334,9 +1380,732 @@ of the annotation available.
 
     See :attr:`bond_order`
 
-Biounits
+
+.. class:: MMCifEntityDesc
+
+  Data collected for certain mmCIF entity
+
+  .. attribute:: type
+
+    The ost chain type which can be assigned to :class:`ost.mol.ChainHandle`
+
+    :type: :class:`ost.mol.ChainType`
+
+  .. attribute:: entity_type
+
+    value of |entity.type|_ token
+
+    :class:`str`
+
+  .. attribute:: entity_poly_type
+
+    value of ``_entity_poly.type`` token - empty string if entity is not of type
+    "polymer"
+
+    :class:`str`
+
+  .. attribute:: branched_type
+
+    value of ``_pdbx_entity_branch.type`` token - empty string if entity is not of
+    type "branched"
+
+    :type: :class:`str`
+
+  .. attribute:: details
+
+    value of ``_entity.pdbx_description`` token
+
+    :class:`str`
+
+  .. attribute:: seqres
+
+    SEQRES with gentle preprocessing - empty string if entity is not of type
+    "polymer". By default, the :class:`ost.io.MMCifReader` reads the value of the
+    ``_entity_poly.pdbx_seq_one_letter_code`` token. Copies all letters but
+    searches a :class:`ost.conop.CompoundLib` for compound names in brackets.
+    *seqres* gets an 'X' if no compound is found or the respective compound has
+    one letter code '?'. Uses the one letter code of the found compound
+    otherwise. So it's basically a canonical SEQRES with exactly one character
+    per residue.
+
+    :type: :class:`str`
+
+  .. attribute:: mon_ids
+
+    Monomer ids of all residues in a polymer - empty if entity is not of
+    type "polymer". Read from ``_entity_poly_seq`` category. If a residue is
+    heterogeneous, this list contains the monomer id that comes first in
+    the CIF file. The other variants end up in
+    :attr:`hetero_num` / :attr:`hetero_ids`.
+
+    :type: :class:`ost.base.StringList`
+
+  .. attribute:: hetero_num
+
+    Residue numbers of heterogeneous compounds - empty if entity is not
+    of type "polymer". Read from ``_entity_poly_seq`` category. If a residue is
+    heterogeneous, the monomer id that comes first in the CIF file ends up
+    in :attr:`mon_ids`. The remnant is listed here.
+    This list specifies the residue numbers for the respective monomer ids
+    in :attr:`hetero_ids`.
+
+  .. attribute:: hetero_ids
+
+    Monomer ids of heterogeneous compounds - empty if entity is not
+    of type "polymer". Read from ``_entity_poly_seq`` category. If a residue is
+    heterogeneous, the monomer id that comes first in the CIF file ends up
+    in :attr:`mon_ids`. The remnant is listed here.
+    This list specifies the monomer ids for the respective locations in
+    :attr:`hetero_num`.
+
+
+Writing mmCIF files
+--------------------------------------------------------------------------------
+
+
+Star Writer
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+The syntax of `mmCIF <https://mmcif.wwpdb.org/pdbx-mmcif-home-page.html>`_ is a
+subset of the
+`CIF file syntax <https://www.iucr.org/resources/cif/spec/version1.1>`_, that by
+itself is a subset of STAR file syntax. OpenStructure
+implements a simple :class:`StarWriter` that is able to write data in two ways:
+
+* **key-value**: A category name and an attribute name that is linked to a value. Example:
+
+  .. code-block:: bash
+
+    _citation.year 2024
+
+  ``_citation.year`` is called a mmCIF token. It consists of a data category
+  (``_citation``) and a data item (``year``), delimited by a "``.``".
+
+* **tabular**: Represents several values for a mmCIF token. The tokens are written in a header which is followed by the respective values. Example:
+
+  .. code-block:: bash
+    
+    loop_
+    _atom_site.group_PDB
+    _atom_site.type_symbol
+    _atom_site.label_atom_id
+    _atom_site.label_comp_id
+    _atom_site.label_asym_id
+    _atom_site.label_entity_id
+    _atom_site.label_seq_id
+    _atom_site.label_alt_id
+    _atom_site.Cartn_x
+    _atom_site.Cartn_y
+    _atom_site.Cartn_z
+    _atom_site.occupancy
+    _atom_site.B_iso_or_equiv
+    _atom_site.auth_seq_id
+    _atom_site.auth_asym_id
+    _atom_site.id
+    _atom_site.pdbx_PDB_ins_code
+    ATOM N N  SER A 0 1 . -47.333 0.941 8.834 1.00 52.56 71 P 0 ?
+    ATOM C CA SER A 0 1 . -45.849 0.731 8.796 1.00 53.56 71 P 1 ?
+    ATOM C C  SER A 0 1 . -45.191 1.608 7.714 1.00 51.61 71 P 2 ?
+    ...
+
+What follows is an example of how to use the :class:`StarWriter` and its
+associated objects. In principle thats enough to write a full mmCIF file
+but you definitely want to check out the :class:`MMCifWriter` which extends
+:class:`StarWriter` and extracts the relevant data from an OpenStructure
+:class:`ost.mol.EntityHandle`.
+
+.. code-block:: python
+
+  from ost import io
+  import math
+
+  writer = io.StarWriter()
+
+  # Add key value pair
+  value = io.StarWriterValue.FromInt(42)
+  data_item = io.StarWriterDataItem("_the", "answer", value)
+  writer.Push(data_item)
+
+  # Add tabular data
+  loop_desc = io.StarWriterLoopDesc("_math_oper")
+  loop_desc.Add("num")
+  loop_desc.Add("sqrt")
+  loop_desc.Add("square")
+  loop = io.StarWriterLoop(loop_desc)
+  for i in range(10):
+    data = list()
+    data.append(io.StarWriterValue.FromInt(i))
+    data.append(io.StarWriterValue.FromFloat(math.sqrt(i), 3))
+    data.append(io.StarWriterValue.FromInt(i*i))
+    loop.AddData(data)
+  writer.Push(loop)
+  
+  # Write this groundbreaking data into a file with name numbers.gz
+  # and yes, its directly gzipped
+  writer.Write("numbers", "numbers.gz")
+
+
+The content of the file written:
+
+.. code-block:: bash
+
+  data_numbers
+  _the.answer 42
+  #
+  loop_
+  _math_oper.num
+  _math_oper.sqrt
+  _math_oper.square
+  0 0.000 0
+  1 1.000 1
+  2 1.414 4
+  3 1.732 9
+  4 2.000 16
+  5 2.236 25
+  6 2.449 36
+  7 2.646 49
+  8 2.828 64
+  9 3.000 81
+  #
+
+.. class:: StarWriterValue
+
+  A value which is stored as string - must be constructed from static
+  constructor functions
+
+  .. method:: FromInt(int_val)
+
+    Static constructor from an integer value
+
+    :param int_val: The value
+    :type int_val: :class:`int`
+    :returns: :class:`StarWriterValue`
+
+  .. method:: FromFloat(float_val, decimals)
+    
+    Static constructor from a float value
+
+    :param float_val: The value
+    :type float_val: :class:`float`
+    :param decimals: Number decimals that get stored as internal value
+    :returns: :class:`StarWriterValue`
+
+  .. method:: FromString(string_val)
+    
+    Static constructor from a string value, stores input as is
+    with the exception of the following processing:
+
+    * set to "?" if *string_val* is an empty string (in mmCIF, "?" marks
+      "unknown" values)
+    * encapsulate string in quotes if *string_val* contains space character
+    * encapsulate string in quotes if *string_val* starts with any of the
+      following special characters: _, #, $, ', ", [, ], ;
+    * encapsulate string in quotes if *string_val* starts with any of the
+      following special strings:  "data\_" (case insensitive),
+      "save\_" (case insensitive)
+    * encapsulate string in quotes if *string_val* is equal to any of the
+      following reserved words (case insensitive): "loop\_", "stop\_", "global\_"
+
+    :param string_val: The value
+    :type string_val: :class:`str`
+    :returns: :class:`StarWriterValue`
+
+
+  .. method:: GetValue
+
+    Returns the internal string representation
+
+
+.. class:: StarWriterDataItem(category, attribute, value)
+
+  key-value data representation
+
+  :param category: The category name of the data item
+  :type category: :class:`str`
+  :param attribute: The attribute name of the data item
+  :type attribute: :class:`str`
+  :param value: The value of the data item 
+  :type value: :class:`StarWriterValue`
+
+  .. method:: GetCategory
+
+    Returns *category*
+
+  .. method:: GetAttribute
+
+    Returns *attribute*
+
+  .. method:: GetValue
+
+    Returns *value*
+
+
+.. class:: StarWriterLoopDesc(category)
+
+  Defines header for tabular data representation for the specified *category*
+
+  :param category: The category
+  :type category: :class:`str`
+
+  .. method:: GetCategory
+
+    Returns *category*
+
+  .. method:: GetSize
+
+    Returns number of added attributes
+
+  .. method:: Add(attribute)
+
+    Adds an attribute
+
+    :param attribute: The attribute
+    :type attribute: :class:`str`
+
+  .. method:: GetIndex(attribute)
+
+    Returns index for specified *attribute*, -1 if not found
+
+    :param attribute: The attribute for which the index should be returned 
+    :type attribute: :class:`str`
+
+
+.. class:: StarWriterLoop(desc)
+
+  Allows to populate :class:`StarWriterLoopDesc` with data to get a full tabular
+  data representation
+
+  :param desc: The header
+  :type desc: :class:`StarWriterLoopDesc`
+
+  .. method:: GetDesc
+
+    Returns *desc*
+
+  .. method:: GetN
+
+    Returns number of added data lists
+
+  .. method:: AddData(data_list)
+
+    Add data for each attribute in *desc*.
+
+    :param data_list: Data to be added, length must match attributes in *desc*
+    :type data_list: :class:`list` of :class:`StarWriterValue`
+
+
+.. class:: StarWriter
+
+  Can be populated with data which can then be written to a file.
+
+  .. method:: Push(star_writer_object)
+
+    Push data to be written
+
+    :param star_writer_object: Data
+    :type star_writer_object: :class:`StarWriterDataItem`/:class:`StarWriterLoop`
+
+  .. method:: Write(data_name, filename)
+
+    Writes pushed data in specified file.
+
+    :param data_name: Name of data block, i.e. the written file starts with
+                      data\_<data_name>.
+    :type data_name: :class:`str`
+    :param filename: Name of generated file - applies gzip compression in case
+                     of .gz suffix.
+    :type filename: :class:`str`
+
+
+.. _MMCif writing:
+
+mmCIF Writer
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
+Data categories considered by the OpenStructure mmCIF writer are described in
+the following. The listed attributes are written to fulfill all dependencies in
+a mmCIF file according to `mmcif_pdbx_v50 <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Index/>`_.
+
+* `_atom_site <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/atom_site.html>`_
+
+  * group_PDB
+  * type_symbol
+  * label_atom_id
+  * label_asym_id
+  * label_entity_id
+  * label_seq_id
+  * label_alt_id
+  * Cartn_x
+  * Cartn_y
+  * Cartn_z
+  * occupancy
+  * B_iso_or_equiv
+  * auth_seq_id
+  * auth_asym_id
+  * id
+  * pdbx_PDB_ins_code
+
+
+* `_entity <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity.html>`_
+
+  * id
+  * type
+
+* `_struct_asym <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_asym.html>`_
+
+  * id
+  * entity_id
+
+* `_entity_poly <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly.html>`_
+
+  * entity_id
+  * type
+  * pdbx_seq_one_letter_code
+  * pdbx_seq_one_letter_code_can
+
+* `_entity_poly_seq <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly_seq.html>`_
+
+  * entity_id
+  * mon_id
+  * num
+  * hetero
+
+* `_pdbx_poly_seq_scheme <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_poly_seq_scheme.html>`_
+
+  * asym_id
+  * entity_id
+  * mon_id
+  * seq_id
+  * pdb_strand_id
+  * pdb_seq_num
+  * pdb_ins_code
+
+* `_chem_comp <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/chem_comp.html>`_
+
+  * id
+  * type
+
+* `_atom_type <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/atom_type.html>`_
+
+  * symbol
+
+* `_pdbx_entity_branch <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch.html>`_
+
+  * entity_id
+  * type
+
+The writer is designed to only require an OpenStructure
+:class:`ost.mol.EntityHandle`/ :class:`ost.mol.EntityView` as input but
+optionally performs preprocessing in order to separate residues of chains into
+valid mmCIF entities. This is controlled by the *mmcif_conform* flag which has
+significant impact on how chains are assigned to mmCIF entities, chain names and
+residue numbers. Ideally, the input is *mmcif_conform* which is the case
+when loading a structure from a valid mmCIF file with :func:`ost.io.LoadMMCIF`.
+
+Behaviour when *mmcif_conform* is True
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+Expected properties when *mmcif_conform* is enabled:
+
+* The residues in a chain all belong to the same mmCIF molecular entity. That
+  is for example a polypeptide chain with all residues being peptide linking.
+  In mmCIF lingo: An entity of type "polymer" which is of |entity_poly|_ type
+  "polypeptide(L)" and all residues being "L-PEPTIDE LINKING". Well, some
+  glycines might be "PEPTIDE LINKING".
+  Another example might be a ligand where the chain refers to an entity of 
+  type "non-polymer" and only contains that particular ligand.
+* Each chain must have a chain type assigned (available as 
+  :func:`ost.mol.ChainHandle.GetType`) which refers to the entity type.
+  For entity type "polymer" and "branched", the chain type also encodes
+  the subtypes. If you for example have a polymer chain, not the general
+  CHAINTYPE_POLY is expected but the more finegrained polymer specific type.
+  That could be CHAINTYPE_POLY_PEPTIDE_D. This is also true for entities of
+  type "branched". There, a subtype such as CHAINTYPE_OLIGOSACCHARIDE is
+  expected.
+* The residue numbers in "polymer" chains must match the SEQRES of the
+  underlying entity with 1-based indexing. Insertion codes are not allowed
+  and raise an error.
+* Each residue must be named according to the entries in the
+  :class:`ost.conop.CompoundLib` which is provided when calling
+  :func:`MMCifWriter.SetStructure`. This is relevant for the _chem_comp
+  category. If the respective compound cannot be found, the type for that
+  compound is set to "OTHER"
+
+
+There is one quirk remaining: The assignment of
+underlying mmCIF entities. This is a challenge primarily for polymers. The
+current logic starts with an empty internal entity list and successively
+processes chains. If no match is found, a new entity gets generated and the
+SEQRES is set to what we observe in the chain residues given their residue
+numbers (i.e. the ATOMSEQ). If the first residue has residue number 10, the
+SEQRES gets prefixed by 9 elements using a default value (e.g. UNK for a 
+chain of type CHAINTYPE_POLY_PEPTIDE_D). The same is done for gaps.
+A chain is considered matching an mmCIF entity, if all of its residue names
+are an exact match at the respective location in the SEQRES. Location is 
+determined with residue numbers which follow a 1-based indexing scheme.
+However, there might be the case that one chain resolves
+more residues than another. So you may have residues at locations that are
+undefined in the current SEQRES. If the fraction of matches with undefined
+locations does not exceed 5%, we still assume an overall match and fill
+in the previsouly undefined locations in the SEQRES with the newly gained
+information. This is a heuristic that works in most cases but potentially
+introduces errors in entity assignment. If you want to avoid that, you
+must set your entities manually and pass a :class:`MMCifWriterEntityList`
+when calling :func:`MMCifWriter.SetStructure`. There is a dedicated
+section on that below.
+
+if *mmcif_conform* is enabled, there is pretty much everything in place
+and the previously listed mmCIF categories/attributes are written with
+a few special cases:
+
+* |atom_site.auth_asym_id|_: Honours the residue string property
+  "pdb_auth_chain_name" if set, uses the actual chain name otherwise. The string
+  property is set in the mmCIF reader.
+* _pdbx_poly_seq_scheme.pdb_strand_id: Same behaviour as
+  |atom_site.auth_asym_id|_
+* _atom_site.auth_seq_id: Honours the residue string property
+  "pdb_auth_resnum" if set, uses the actual residue number otherwise. The string
+  property is set in the mmCIF reader.
+* _pdbx_poly_seq_scheme.pdb_seq_num: Same behaviour as _atom_site.auth_seq_id
+* _atom_site.pdbx_PDB_ins_code: Honours the residue string property
+  "pdb_auth_ins_code" if set, uses the actual residue insertion code otherwise.
+  The string property is set in the mmCIF reader. If *mmcif_conform* is enabled,
+  the actual residue insertion code can expected to be empty though.
+* _pdbx_poly_seq_scheme.pdb_ins_code: Same behaviour as
+  _atom_site.pdbx_PDB_ins_code
+
+
+Behaviour when *mmcif_conform* is False
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+If *mmcif_conform* is not enabled, the only expectation is that residues are
+named according to the :class:`ost.conop.CompoundLib` which is provided when
+calling :func:`MMCifWriter.SetStructure`. The :class:`ost.conop.CompoundLib` is
+used to extract the respective chem classes (see :class:`ost.mol.ChemClass`).
+Residues with no entry in the :class:`ost.conop.CompoundLib` are set to
+:class:`UNKNOWN`. There will be significant preprocessing involving the split of
+chains which is purely based on these chem classes. Each chain gets split with
+the following rules:
+
+* separate chain of |entity.type|_ "non-polymer" for each residue with chem
+  class :class:`NON_POLYMER`/ :class:`UNKNOWN`
+* if any residue has chem class :class:`WATER`, all of them are collected
+  into one separate chain with |entity.type|_ "water"
+* if any residue is a saccharide, i.e. has chem class
+  :class:`SACCHARIDE`/ :class:`L_SACCHARIDE`/ :class:`D_SACCHARIDE`, all of them
+  are gathered into a single separated chain of |entity.type|_ "branched" and
+  _pdbx_entity_branch.type "oligosaccharide".
+* if any residue has chem class :class:`RNA_LINKING`, all of them are collected
+  into one separate chain of |entity.type|_ "polymer" and
+  _entity_poly.type "polyribonucleotide".
+* if any residue has chem class :class:`DNA_LINKING`, all of them are collected
+  into one separate chain of |entity.type|_ "polymer" and
+  _entity_poly.type "polydeoxyribonucleotide".
+* if any residue is peptide linking, all of them are collected into one separate
+  chain of |entity.type|_ "polymer" and _entity_poly.type
+  "polypeptide(L)"/"polypeptide(D)". We only allow the following
+  combinations of chem classes. Either
+  :class:`L_PEPTIDE_LINKING`/ :class:`PEPTIDE_LINKING` or
+  :class:`D_PEPTIDE_LINKING`/ :class:`PEPTIDE_LINKING`. Mixing
+  :class:`L_PEPTIDE_LINKING` and :class:`D_PEPTIDE_LINKING` raises an error.
+
+Chain names are generated by iterating over
+"ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789abcdefghijklmnopqrstuvwxyz", starting with
+AA, AB, AC etc. once the first cycle is through. There can therefore be as many 
+chains as needed. The mmCIF entities are built the same way as for
+*mmcif_conform* with two differences: 1) the extracted SEQRES of a chain is the
+ATOMSEQ, i.e. the exact sequence of its residues 2) entity matching happens
+through exact matches of SEQRES and is independent from residue numbers. As a
+consequence, the residue numbers written as |atom_site.label_seq_id|_ do not
+correspond anymore to the actual residue numbers but refer to the location in
+ATOMSEQ.
+
+Once split and new chain names are assigned, the rest is straightforward.
+The special cases listed above (|atom_site.auth_asym_id|_,
+_pdbx_poly_seq_scheme.pdb_strand_id, _atom_site.auth_seq_id etc.) are
+treated the same as if *mmcif_conform* was true.
+
+To see it all in action:
+
+.. code-block:: python
+
+  from ost import io
+  from ost import conop
+
+  ent = io.LoadMMCIF("1a0s", remote=True)
+
+  writer = io.MMCifWriter()
+
+  # The MMCifWriter is still object of type StarWriter
+  # I can decorate my mmCIF file with any data I want
+  val = io.StarWriterValue.FromInt(42)
+  data_item = io.StarWriterDataItem("_the", "answer", val)
+  writer.Push(data_item)
+
+  # The actual relevant part... mmcif_conform can be set to
+  # True, as we loaded from mmCIF file
+  lib = conop.GetDefaultLib()
+  writer.SetStructure(ent, lib, mmcif_conform = True)
+
+  # And write...
+  writer.Write("1a0s", "1a0s.cif.gz")
+
+
+Define mmCIF entities
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+The writer provides a way to pre-define mmCIF entities. This only works if
+*mmcif_conform* is enabled and for polymer entities. The problem is that we have
+no guarantee to ever see the full SEQRES (written in entity_poly_seq category)
+only with a structure as input. As an example: gaps, i.e. missing
+residues based on residue numbers, are filled with UNK in case of a
+:class:`L_PEPTIDE_LINKING` chain. In order to retain the full SEQRES
+information, we provide a way to define these polymer entities in form of
+:class:`MMCifWriterEntity`. The provided entities must fulfill:
+
+* They must be of _entity.type "polymer"
+* All chains in input structure that are of _entity.type "polymer" must be
+  assigned to exactly one of these :class:`MMCifWriterEntity` objects and
+  must match the SEQRES (:attr:`MMCifWriterEntity.mon_ids`)
+* All chain names that are assigned to any of the :class:`MMCifWriterEntity`
+  objects must be present in input structure
+
+Here is an example with pre-defined mmCIF entities:
+
+.. code-block:: python
+
+  from ost import io
+  from ost import conop
+
+  # Read the structure and also seqres and meta information
+  ent, seqres, info = io.LoadMMCIF("1a0s", remote=True,
+                                   seqres=True, info=True)
+                                 
+  # we need the compound library at several places
+  lib = conop.GetDefaultLib()
+
+  # pre-define mmCIF entities
+  entity_info = ost.io.MMCifWriterEntityList()
+  for entity_id in info.GetEntityIdsOfType("polymer"):
+
+    # Get entity description from info object
+    entity_desc = info.GetEntityDesc(entity_id)
+  
+    # interface of entity_desc is similar to MMCifWriterEntity
+    entity_poly_type = entity_desc.entity_poly_type
+    mon_ids = entity_desc.mon_ids
+    e = ost.io.MMCifWriterEntity.FromPolymer(entity_poly_type,
+                                             mon_ids, lib) 
+    entity_info.append(e)
+  
+    # search all chains assigned to the entity we just added
+    for ch in ent.chains:
+      if info.GetMMCifEntityIdTr(ch.name) == entity_id:
+        entity_info[-1].asym_ids.append(ch.name)
+
+    # deal with heterogeneities
+    for a,b in zip(entity_desc.hetero_num, entity_desc.hetero_ids):
+      entity_info[-1].AddHet(a,b)
+
+  # write mmcif file with pre-defined mmCIF entities
+  writer = io.MMCifWriter()
+  writer.SetStructure(ent, conop.GetDefaultLib(),
+                      entity_info=entity_info)
+  writer.Write("1a0s", "1a0s.cif.gz")
+
+
+.. class:: MMCifWriterEntity
+
+  Defines mmCIF entity which will be written in :class:`MMCifWriter`.
+  Must be created from static constructor function.
+
+  .. method:: FromPolymer(entity_poly_type, mon_ids, compound_lib)
+
+    Static constructor function for entities of type "polymer"
+
+    :param entity_poly_type: Entity poly type from restricted vocabulary for
+                             `_entity_poly.type <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity_poly.type.html>`_
+    :type entity_poly_type: :class:`str`
+    :param mon_ids: Full names of all compounds defining the SEQRES of that
+                    entity
+    :type mon_ids: :class:`list` of :class:`str`
+    :param compound_lib: Components dictionary from which chem classes are
+                         fetched
+    :type compound_lib: :class:`ost.conop.CompoundLib`
+  
+  .. attribute:: type
+
+    (:class:`str`) The |entity.type|_
+   
+  .. attribute:: poly_type
+
+    (:class:`str`) The _entity_poly.type - empty string if type is not "polymer"
+
+  .. attribute:: branch_type
+
+    (:class:`str`) The _pdbx_entity_branch.type - empty string if type is not
+                   "branched"
+  
+  .. attribute:: mon_ids
+
+    (:class:`ost.StringList`) The compound names making up this entity
+
+  .. attribute:: seq_olcs
+
+    (:class:`ost.StringList`) The one letter codes for :attr:`mon_ids` which
+    will be written to ``_pdbx_seq_one_letter_code`` - invalid if type is not
+    "polymer"
+
+  .. attribute:: seq_can_olcs
+
+    (:class:`ost.StringList`) The one letter codes for :attr:`mon_ids` which
+    will be written to ``_pdbx_seq_one_letter_code_can`` - invalid if type is
+    not "polymer"
+
+  .. attribute:: asym_ids
+
+    (:class:`ost.StringList`) Asym chain names that are assigned to this entity
+
+.. class:: MMCifWriterEntityList
+
+  A list for :class:`MMCifWriterEntity`
+
+.. class:: MMCifWriter
+
+  Inherits all functionality from :class:`StarWriter` and provides functionality
+  to extract relevant mmCIF information from
+  :class:`ost.mol.EntityHandle`/ :class:`ost.mol.EntityView`
+
+  .. method:: SetStructure(ent, compound_lib, mmcif_conform=True,
+                           entity_info=list())
+
+    Extracts mmCIF categories/attributes based on the description above.
+    An object of type :class:`MMCifWriter` can only be associated with one
+    Structure. Calling this function more than once raises an error.
+
+    :param ent: The stucture to write
+    :type ent: :class:`ost.mol.EntityHandle`/ :class:`ost.mol.EntityView`
+    :param compound_lib: The compound library
+    :type compound_lib: :class:`ost.conop.CompoundLib`
+    :param mmcif_conform: Determines data extraction strategy as described above
+    :type mmcif_conform: :class:`bool`
+    :param entity_info: Predefine mmCIF entities - useful to define complete
+                        SEQRES. If given, the provided list serves as a
+                        starting point, i.e. chains in *ent* are matched to
+                        entities in *entity_info*. In case of no match, this
+                        list gets extended. Starts from empty list if not given.
+    :type entity_info: :class:`MMCifWriterEntityList`
+  
+  .. method:: GetEntities()
+
+    Returns :class:`MMCifWriterEntityList`. Useful to check after
+    :func:`SetStructure` has been called. Order in this list defines entity
+    ids in written mmCIF file with zero based indexing.
+
+
+Biounits
+--------------------------------------------------------------------------------
+
 .. _Biounits:
 
 Biological assemblies, i.e. biounits, are an integral part of mmCIF files and
@@ -1348,8 +2117,16 @@ constructing biounits, check out :func:`ost.mol.alg.CreateBU` in the
 *ost.mol.alg* module.
 
 
-.. |exptl.method| replace:: ``exptl.method``
+.. |atom_site.label_seq_id| replace:: ``_atom_site.label_seq_id``
+.. _atom_site.label_seq_id: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.label_seq_id.html
+.. |atom_site.auth_asym_id| replace:: ``_atom_site.auth_asym_id``
+.. _atom_site.auth_asym_id: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.auth_asym_id.html
+.. |exptl.method| replace:: ``_exptl.method``
 .. _exptl.method: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl.method.html
+.. |entity_poly| replace:: ``_entity_poly``
+.. _entity_poly: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly.html
+.. |entity.type| replace:: ``_entity.type``
+.. _entity.type: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity.type.html
 
 ..  LocalWords:  cas isbn pubmed asu seqres conop ConnectAll casp COMPND OBSLTE
 ..  LocalWords:  SPRSDE pdb func autofunction exptl attr pdbx oper conf spr dif
diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py
index ca619a1561732da5bc65912e1216d339351271f9..91d2593a28eb67030f1191846a1075a4b538ee3c 100644
--- a/modules/io/pymod/__init__.py
+++ b/modules/io/pymod/__init__.py
@@ -20,7 +20,6 @@ import os, tempfile, ftplib, http.client
 
 from ._ost_io import *
 from ost import mol, geom, conop, seq
-from ost import LogWarning
 
 class IOProfiles:
   def __init__(self):
@@ -161,6 +160,8 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None,
 
   :param seqres: Whether to read SEQRES records. If set to True, the loaded 
                  entity and seqres entry will be returned as a tuple.
+                 If file doesnt contain SEQRES records, the returned
+                 :class:`ost.seq.SequenceList` will be invalid.
   :type seqres: :class:`bool`
 
   :param bond_feasibility_check: Flag for :attr:`IOProfile.processor`. If
@@ -447,11 +448,6 @@ def LoadMMCIF(filename, fault_tolerant=None, calpha_only=None,
       reader.info.ConnectBranchLinks()
     #else:
     #  raise IOError("File doesn't contain any entities")
-
-    # Warn about info dependency on seqres
-    if info and not reader.seqres:
-      LogWarning("MMCifInfo is incomplete when seqres=False")
-
     if seqres and info:
       return ent, reader.seqres, reader.info
     if seqres:
@@ -462,6 +458,47 @@ def LoadMMCIF(filename, fault_tolerant=None, calpha_only=None,
   except:
     raise
 
+
+def SaveMMCIF(ent, filename, compound_lib = conop.GetDefaultLib(),
+              data_name="OST_structure", mmcif_conform = True,
+              entity_info = MMCifWriterEntityList()):
+  """
+  Save OpenStructure entity in mmCIF format
+
+  :param ent:           OpenStructure Entity to be saved
+  :param filename:      Filename - .gz suffix triggers gzip compression
+  :param compound_lib:  Compound library required when writing, uses
+                        :func:`ost.conop.GetDefaultLib` if not given
+  :param data_name:     Name of data block that will be written to
+                        mmCIF file. Typically, thats the PDB ID or some
+                        identifier.
+  :param mmcif_conform: Controls processing of structure, i.e. identification
+                        of mmCIF entities etc. before writing. Detailed
+                        description in :ref:`MMCif writing`. In short:
+                        If *mmcif_conform* is set to True, Chains in *ent* are
+                        expected to be valid mmCIF entities with residue numbers
+                        set according to underlying SEQRES. That should be the
+                        case when *ent* has been loaded with :func:`LoadMMCIF`.
+                        If *mmcif_conform* is set to False, heuristics kick in
+                        to identify and separate mmCIF entities based on
+                        :class:`ost.mol.ChemClass` of the residues in a chain.
+  :type ent: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+  :param entity_info: Advanced usage - description in :ref:`MMCif writing`
+  :type filename: :class:`str`
+  :type compound_lib: :class:`ost.conop.CompoundLib`
+  :type data_name: :class:`str`
+  :type mmcif_conform: :class:`bool`
+  :type entity_info: :class:`MMCifWriterEntityList`
+  """
+  if compound_lib is None:
+    raise RuntimeError("Require valid compound library to write mmCIF format")
+  writer = MMCifWriter()
+  writer.SetStructure(ent, compound_lib, mmcif_conform = mmcif_conform,
+                      entity_info = entity_info)
+  writer.Write(data_name, filename)
+
+
+
 # this function uses a dirty trick: should be a member of MMCifInfoBioUnit
 # which is totally C++, but we want the method in Python... so we define it
 # here (__init__) and add it as a member to the class. With this, the first
diff --git a/modules/io/pymod/export_mmcif_io.cc b/modules/io/pymod/export_mmcif_io.cc
index ae6e956fa612f8b9c83575696c48abdea4b0fcc5..455dc1ed124bd0a3c9334af88b2a1669548dfd5f 100644
--- a/modules/io/pymod/export_mmcif_io.cc
+++ b/modules/io/pymod/export_mmcif_io.cc
@@ -26,6 +26,8 @@ using namespace boost::python;
 #include <ost/io/mol/io_profile.hh>
 #include <ost/io/mol/mmcif_reader.hh>
 #include <ost/io/mol/mmcif_info.hh>
+#include <ost/io/mol/star_writer.hh>
+#include <ost/io/mol/mmcif_writer.hh>
 #include <ost/io/mmcif_str.hh>
 using namespace ost;
 using namespace ost::io;
@@ -55,6 +57,51 @@ boost::python::tuple WrapMMCifStringToEntity(const String& mmcif,
                                    std::get<2>(res));
 }
 
+String WrapEntityToMMCifStringEnt(const ost::mol::EntityHandle& ent,
+                                 const String& data_name,
+                                 ost::conop::CompoundLibPtr compound_lib,
+                                 bool mmcif_conform) {
+  return EntityToMMCifString(ent, data_name, compound_lib,
+                             mmcif_conform);
+}
+
+String WrapEntityToMMCifStringView(const ost::mol::EntityView& ent,
+                                   const String& data_name,
+                                   ost::conop::CompoundLibPtr compound_lib,
+                                   bool mmcif_conform) {
+  return EntityToMMCifString(ent, data_name, compound_lib,
+                             mmcif_conform);
+}
+
+void WrapStarLoopAddData(StarWriterLoop& sl, const boost::python::list& l) {
+  std::vector<StarWriterValue> v;
+  for (int i = 0; i < boost::python::len(l); ++i){
+    v.push_back(boost::python::extract<StarWriterValue>(l[i]));
+  }
+  sl.AddData(v);
+}
+
+void WrapStarWriterWrite(StarWriter& writer, const String& data_name,
+                         const String& filename) {
+  writer.Write(data_name, filename);
+}
+
+void WrapSetStructureHandle(MMCifWriter& writer,
+                            const ost::mol::EntityHandle& ent,
+                            ost::conop::CompoundLibPtr compound_lib,
+                            bool mmcif_conform,
+                            const std::vector<MMCifWriterEntity>& entity_info) {
+  writer.SetStructure(ent, compound_lib, mmcif_conform, entity_info);
+}
+
+void WrapSetStructureView(MMCifWriter& writer,
+                          const ost::mol::EntityView& ent,
+                          ost::conop::CompoundLibPtr compound_lib,
+                          bool mmcif_conform,
+                          const std::vector<MMCifWriterEntity>& entity_info) {
+  writer.SetStructure(ent, compound_lib, mmcif_conform, entity_info);
+}
+
 void export_mmcif_io()
 {
   class_<MMCifReader, boost::noncopyable>("MMCifReader", init<const String&, EntityHandle&, const IOProfile&>())
@@ -75,6 +122,66 @@ void export_mmcif_io()
                                    return_value_policy<copy_const_reference>()))
     ;
 
+  class_<StarWriterObject, boost::noncopyable>("StarWriterObject", no_init);
+
+  class_<StarWriterValue>("StarWriterValue", no_init)
+    .def("FromInt", &StarWriterValue::FromInt, (arg("int_val"))).staticmethod("FromInt")
+    .def("FromFloat", &StarWriterValue::FromFloat, (arg("float_val"), arg("decimals"))).staticmethod("FromFloat")
+    .def("FromString", &StarWriterValue::FromString, (arg("string_val"))).staticmethod("FromString")
+    .def("GetValue", &StarWriterValue::GetValue, return_value_policy<copy_const_reference>())
+  ;
+
+  class_<StarWriterDataItem, bases<StarWriterObject> >("StarWriterDataItem", init<const String&, const String&, const StarWriterValue&>())
+    .def("GetCategory", &StarWriterDataItem::GetCategory, return_value_policy<copy_const_reference>())
+    .def("GetAttribute", &StarWriterDataItem::GetAttribute, return_value_policy<copy_const_reference>())
+    .def("GetValue", &StarWriterDataItem::GetValue, return_value_policy<copy_const_reference>())
+  ;
+
+  class_<StarWriterLoopDesc, bases<StarWriterObject> >("StarWriterLoopDesc", init<const String&>())
+    .def("GetCategory", &StarWriterLoopDesc::GetCategory, return_value_policy<copy_const_reference>())
+    .def("GetSize", &StarWriterLoopDesc::GetSize)
+    .def("Add", &StarWriterLoopDesc::Add, (arg("attribute")))
+    .def("GetIndex", &StarWriterLoopDesc::GetIndex, (arg("attribute")))
+  ;
+
+  class_<StarWriterLoop, bases<StarWriterObject> >("StarWriterLoop", init<const StarWriterLoopDesc&>())
+    .def("GetDesc", &StarWriterLoop::GetDesc, return_value_policy<reference_existing_object>())
+    .def("GetN", &StarWriterLoop::GetN)
+    .def("AddData", &WrapStarLoopAddData, (arg("data_list")))
+  ;
+
+  class_<StarWriter>("StarWriter", init<>())
+    .def("Push", &StarWriter::Push, arg("star_writer_object"))
+    .def("Write", &WrapStarWriterWrite, (arg("data_name"), arg("filename")))
+  ;
+
+  class_<MMCifWriterEntity>("MMCifWriterEntity", no_init)
+    .def("FromPolymer", &MMCifWriterEntity::FromPolymer).staticmethod("FromPolymer")
+    .def("AddHet", &MMCifWriterEntity::AddHet, (arg("rnum"), arg("mon_id")))
+    .add_property("type", &MMCifWriterEntity::type)
+    .add_property("poly_type", &MMCifWriterEntity::poly_type)
+    .add_property("branch_type", &MMCifWriterEntity::branch_type)
+    .add_property("is_poly", &MMCifWriterEntity::is_poly)
+    .add_property("mon_ids", &MMCifWriterEntity::mon_ids)
+    .add_property("seq_olcs", &MMCifWriterEntity::seq_olcs)
+    .add_property("seq_can_olcs", &MMCifWriterEntity::seq_can_olcs)
+    .add_property("asym_ids", &MMCifWriterEntity::asym_ids)
+  ;
+
+  class_<std::vector<MMCifWriterEntity> >("MMCifWriterEntityList", init<>())
+    .def(vector_indexing_suite<std::vector<MMCifWriterEntity> >())
+  ;
+
+  class_<MMCifWriter, bases<StarWriter> >("MMCifWriter", init<>())
+    .def("SetStructure", &WrapSetStructureHandle, (arg("ent"), arg("compound_lib"),
+                                                   arg("mmcif_conform")=true,
+                                                   arg("entity_info")=std::vector<MMCifWriterEntity>()))
+    .def("SetStructure", &WrapSetStructureView, (arg("ent"), arg("compound_lib"),
+                                                 arg("mmcif_conform")=true,
+                                                 arg("entity_info")=std::vector<MMCifWriterEntity>()))
+    .def("GetEntities", &MMCifWriter::GetEntities, return_value_policy<copy_const_reference>())
+  ;
+
   enum_<MMCifInfoCitation::MMCifInfoCType>("MMCifInfoCType")
     .value("Journal", MMCifInfoCitation::JOURNAL)
     .value("Book", MMCifInfoCitation::BOOK)
@@ -388,6 +495,18 @@ void export_mmcif_io()
     .def(self_ns::str(self))
   ;
 
+  class_<MMCifEntityDesc>("MMCifEntityDesc", init<>())
+   .add_property("type", &MMCifEntityDesc::type)
+   .add_property("entity_type", &MMCifEntityDesc::entity_type)
+   .add_property("entity_poly_type", &MMCifEntityDesc::entity_poly_type)
+   .add_property("branched_type", &MMCifEntityDesc::branched_type)
+   .add_property("details", &MMCifEntityDesc::details)
+   .add_property("seqres", &MMCifEntityDesc::seqres)
+   .add_property("mon_ids", &MMCifEntityDesc::mon_ids)
+   .add_property("hetero_num", &MMCifEntityDesc::hetero_num)
+   .add_property("hetero_ids", &MMCifEntityDesc::hetero_ids)
+  ;
+
   class_<MMCifInfo>("MMCifInfo", init<>())
     .def("AddCitation", &MMCifInfo::AddCitation)
     .def("GetCitations", make_function(&MMCifInfo::GetCitations,
@@ -399,6 +518,8 @@ void export_mmcif_io()
     .def("GetMethod", &MMCifInfo::GetMethod)
     .def("SetResolution", &MMCifInfo::SetResolution)
     .def("GetResolution", &MMCifInfo::GetResolution)
+    .def("SetEMResolution", &MMCifInfo::SetEMResolution)
+    .def("GetEMResolution", &MMCifInfo::GetEMResolution)
     .def("SetRFree", &MMCifInfo::SetRFree)
     .def("GetRFree", &MMCifInfo::GetRFree)
     .def("SetRWork", &MMCifInfo::SetRWork)
@@ -428,6 +549,10 @@ void export_mmcif_io()
     .def("ConnectBranchLinks", &MMCifInfo::ConnectBranchLinks)
     .def("GetEntityBranchChainNames", &WrapGetNames)
     .def("GetEntityBranchChains", &MMCifInfo::GetEntityBranchChains)
+    .def("SetEntityDesc", &MMCifInfo::SetEntityDesc)
+    .def("GetEntityDesc", &MMCifInfo::GetEntityDesc, return_value_policy<copy_const_reference>())
+    .def("GetEntityIds", &MMCifInfo::GetEntityIds)
+    .def("GetEntityIdsOfType", &MMCifInfo::GetEntityIdsOfType)
     .add_property("citations", make_function(&MMCifInfo::GetCitations,
                                    return_value_policy<copy_const_reference>()))
     .add_property("biounits", make_function(&MMCifInfo::GetBioUnits,
@@ -435,6 +560,8 @@ void export_mmcif_io()
     .add_property("method", &MMCifInfo::GetMethod, &MMCifInfo::SetMethod)
     .add_property("resolution", &MMCifInfo::GetResolution,
                   &MMCifInfo::SetResolution)
+    .add_property("em_resolution", &MMCifInfo::GetEMResolution,
+                  &MMCifInfo::SetEMResolution)
     .add_property("r_free", &MMCifInfo::GetRFree, &MMCifInfo::SetRFree)
     .add_property("r_work", &MMCifInfo::GetRWork, &MMCifInfo::SetRWork)
     .add_property("operations", make_function(&MMCifInfo::GetOperations,
@@ -451,4 +578,14 @@ void export_mmcif_io()
   def("MMCifStrToEntity", &WrapMMCifStringToEntity, (arg("pdb_string"),
                                                      arg("profile")=IOProfile(),
                                                      arg("process")=false));
+
+  def("EntityToMMCifString",  &WrapEntityToMMCifStringEnt, (arg("ent"),
+                                                            arg("data_name"),
+                                                            arg("compound_lib"),
+                                                            arg("mmcif_conform")));
+
+  def("EntityToMMCifString",  &WrapEntityToMMCifStringView, (arg("ent"),
+                                                             arg("data_name"),
+                                                             arg("compound_lib"),
+                                                             arg("mmcif_conform")));
 }
diff --git a/modules/io/pymod/wrap_io.cc b/modules/io/pymod/wrap_io.cc
index 0731751124b73221c44440191147c2b101276389..bae73b1e0fd9168c7673fc39da52ce678d6878d9 100644
--- a/modules/io/pymod/wrap_io.cc
+++ b/modules/io/pymod/wrap_io.cc
@@ -69,6 +69,9 @@ ost::mol::alg::StereoChemicalProps (*read_props_b)(bool check) = &ReadStereoChem
 String (*sdf_str_a)(const mol::EntityHandle&)=&EntityToSDFString;
 String (*sdf_str_b)(const mol::EntityView&)=&EntityToSDFString;
 
+void (*save_sdf_handle)(const mol::EntityHandle& entity, const String& filename)=&SaveSDF;
+void (*save_sdf_view)(const mol::EntityView& entity, const String& filename)=&SaveSDF;
+
 }
 
 void export_pdb_io();
@@ -120,6 +123,8 @@ BOOST_PYTHON_MODULE(_ost_io)
   def("SaveSequence", &SaveSequence,
       (arg("sequence"), arg("filename"), arg("format")="auto"));
   def("LoadSDF", &LoadSDF);
+  def("SaveSDF", save_sdf_view);
+  def("SaveSDF", save_sdf_handle);
 
   def("EntityToSDFStr", sdf_str_a);
   def("EntityToSDFStr", sdf_str_b);
diff --git a/modules/io/src/mol/CMakeLists.txt b/modules/io/src/mol/CMakeLists.txt
index 5f17d12bc4ba6d5c991275b859ce1330253f5551..f281e45a35fef883c3720eb30cf6adf7d2f07523 100644
--- a/modules/io/src/mol/CMakeLists.txt
+++ b/modules/io/src/mol/CMakeLists.txt
@@ -17,8 +17,10 @@ chemdict_parser.cc
 io_profile.cc
 dcd_io.cc
 star_parser.cc
+star_writer.cc
 mmcif_reader.cc
 mmcif_info.cc
+mmcif_writer.cc
 pdb_str.cc
 sdf_str.cc
 mmcif_str.cc
@@ -30,8 +32,10 @@ PARENT_SCOPE
 set(OST_IO_MOL_HEADERS
 chemdict_parser.hh
 star_parser.hh
+star_writer.hh
 mmcif_reader.hh
 mmcif_info.hh
+mmcif_writer.hh
 io_profile.hh
 dcd_io.hh
 entity_io_crd_handler.hh
diff --git a/modules/io/src/mol/chemdict_parser.cc b/modules/io/src/mol/chemdict_parser.cc
index a6e6b71db5bac39d257dd6e0170a8f2f2ab6c64f..cf47edb6fe500a82dda179acef119689ccef074e 100644
--- a/modules/io/src/mol/chemdict_parser.cc
+++ b/modules/io/src/mol/chemdict_parser.cc
@@ -1,15 +1,12 @@
 #include <ost/io/mol/chemdict_parser.hh>
+#include <ost/log.hh>
 
 namespace ost { namespace io {
 
 using namespace ost::conop;
   
 bool ChemdictParser::OnBeginData(const StringRef& data_name) 
-{    
-  if (data_name==StringRef("UNL",3)) {
-    compound_=CompoundPtr();
-    return false;    
-  }
+{
   compound_.reset(new Compound(data_name.str()));
   compound_->SetDialect(dialect_);
   if (last_!=data_name[0]) {
@@ -17,8 +14,7 @@ bool ChemdictParser::OnBeginData(const StringRef& data_name)
     std::cout << last_ << std::flush;
   }
   atom_map_.clear();
-  insert_=true;
-  return true; 
+  return true;
 }
 
 bool ChemdictParser::OnBeginLoop(const StarLoopDesc& header)
@@ -80,9 +76,9 @@ void ChemdictParser::OnDataRow(const StarLoopDesc& header,
     if (columns[indices_[DESC_TYPE]] == StringRef("InChI", 5)) {
       // for type InChi check prefix 'InChI='
       if (columns[indices_[DESC]].substr(0, 6) != StringRef("InChI=", 6)) {
-        std::cout << "InChI problem: compound " << compound_->GetID()
-                  << " has an InChI descriptor not starting with the "
-                     "'InChI=' prefix." << std::endl;
+        LOG_WARNING("InChI problem: compound " << compound_->GetID()
+                    << " has an InChI descriptor not starting with the "
+                    << "'InChI=' prefix.");
         return;
       }
       compound_->SetInchi(columns[indices_[DESC]].str());
@@ -113,8 +109,8 @@ void ChemdictParser::OnDataItem(const StarDataItem& item)
         if (i!=tm_.end()) {
           compound_->SetChemClass(i->second);
         } else {
-          std::cout << "unknown type '" << type << "' for compound "
-                    << compound_->GetID() << std::endl;
+          LOG_WARNING("unknown type '" << type << "' for compound "
+                      << compound_->GetID());
         }
       }
     } else if (item.GetName()==StringRef("pdbx_type", 9)) {
@@ -126,14 +122,15 @@ void ChemdictParser::OnDataItem(const StarDataItem& item)
       if (i!=xtm_.end()) {
         compound_->SetChemType(i->second);
       } else {
-        std::cout << "unknown pdbx_type '" << type << "' for compound "
-                  << compound_->GetID() << std::endl;
+        std::cout << "ERR" << std::endl;
+        LOG_WARNING("unknown pdbx_type '" << type << "' for compound "
+                    << compound_->GetID());
       }
     } else if (item.GetName()==StringRef("name", 4)) {
       compound_->SetName(item.GetValue().str());
       if (compound_->GetName()==""){
-        std::cout << "unknown compound name, chemcomp.name field empty for compound: "
-                  << compound_->GetID() << std::endl;
+        LOG_WARNING("unknown compound name, chemcomp.name field empty for "
+                    "compound: " << compound_->GetID());
       }
     } else if (item.GetName()==StringRef("formula", 7)) {
       compound_->SetFormula(item.GetValue().str());
@@ -178,11 +175,17 @@ void ChemdictParser::OnDataItem(const StarDataItem& item)
 
 void ChemdictParser::OnEndData()
 {
-  if (insert_ && compound_) {
-    if (compound_->GetAtomSpecs().empty()) {
-      compound_->AddAtom(atom_);
+  if (compound_)
+  {
+    if (compound_->GetID() != "UNL" &&
+        ! (ignore_reserved_ && IsNameReserved(compound_->GetID())) &&
+        ! (ignore_obsolete_ && compound_->GetObsolete()))
+    {
+      if (compound_->GetAtomSpecs().empty()) {
+        compound_->AddAtom(atom_);
+      }
+      lib_->AddCompound(compound_);
     }
-    lib_->AddCompound(compound_);      
   }
 }
 
@@ -252,4 +255,25 @@ void ChemdictParser::InitPDBXTypeMap()
   xtm_["?"]=mol::ChemType(mol::ChemType::UNKNOWN);
 }
 
+bool ChemdictParser::IsNameReserved(const String& data_name)
+{
+  // This checks if the compound name is one of the reserved name that will
+  // never be used in the PDB. See
+  // https://www.rcsb.org/news/feature/630fee4cebdf34532a949c34
+  if ( // Check if in range 01-99
+       (data_name.length() == 2 &&
+         data_name[0] >= '0' && data_name[0] <= '9' &&
+         data_name[1] >= '0' && data_name[1] <= '9' &&
+         data_name != "00") ||
+       data_name == "DRG" ||
+       data_name == "INH" ||
+       data_name == "LIG"
+     )
+  {
+    LOG_SCRIPT("Ignoring reserved compound " << data_name);
+    return true;
+  }
+  return false;
+}
+
 }}
diff --git a/modules/io/src/mol/chemdict_parser.hh b/modules/io/src/mol/chemdict_parser.hh
index f33ee72fb69623aa41921cb15d6b9d7378c87ae4..7a30cc8fcb434fe825ed887b3159ac5f7ed16180 100644
--- a/modules/io/src/mol/chemdict_parser.hh
+++ b/modules/io/src/mol/chemdict_parser.hh
@@ -40,9 +40,11 @@ typedef enum {
 
 class DLLEXPORT_OST_IO ChemdictParser : public StarParser {
 public:
-  ChemdictParser(std::istream& stream, conop::Compound::Dialect dialect): 
+  ChemdictParser(std::istream& stream, conop::Compound::Dialect dialect,
+    bool ignore_reserved=false, bool ignore_obsolete=false):
     StarParser(stream), compound_(new conop::Compound("UNK")), 
-    last_(0), loop_type_(DONT_KNOW), dialect_(dialect)
+    last_(0), loop_type_(DONT_KNOW), dialect_(dialect),
+    ignore_reserved_(ignore_reserved), ignore_obsolete_(ignore_obsolete)
   {
     this->InitTypeMap();
     this->InitPDBXTypeMap();
@@ -66,6 +68,7 @@ public:
 private:
   void InitTypeMap();  
   void InitPDBXTypeMap();
+  bool IsNameReserved(const String& data_name);
   conop::CompoundLibPtr                   lib_;
   conop::CompoundPtr                      compound_;
   typedef enum {
@@ -85,13 +88,14 @@ private:
   } PropIndex;
   char                                    last_;
   int                                     indices_[10];
-  bool                                    insert_;
-  static std::map<String, mol::ChemClass> tm_;  
+  static std::map<String, mol::ChemClass> tm_;
   static std::map<String, mol::ChemType>  xtm_;
   std::map<String, int>                   atom_map_;
   LoopType                                loop_type_;  
   conop::AtomSpec                         atom_;
   conop::Compound::Dialect                dialect_;
+  bool                                    ignore_reserved_;
+  bool                                    ignore_obsolete_;
 };
 
 
diff --git a/modules/io/src/mol/entity_io_sdf_handler.cc b/modules/io/src/mol/entity_io_sdf_handler.cc
index a843d986c1ee676ef6c0265d24036a189ba970c1..129ce2c86be7a7ec56e1cbee52488a231411067a 100644
--- a/modules/io/src/mol/entity_io_sdf_handler.cc
+++ b/modules/io/src/mol/entity_io_sdf_handler.cc
@@ -103,5 +103,15 @@ mol::EntityHandle LoadSDF(const String& file_name) {
     return ent_handle;
 }
 
+void SaveSDF(const mol::EntityHandle& ent, const String& file_name) {
+  SDFWriter writer(file_name);
+  writer.Write(ent);
+}
+
+void SaveSDF(const mol::EntityView& ent, const String& file_name) {
+  SDFWriter writer(file_name);
+  writer.Write(ent);
+}
+
 }} // ns
 
diff --git a/modules/io/src/mol/entity_io_sdf_handler.hh b/modules/io/src/mol/entity_io_sdf_handler.hh
index d5b4aef15d2a3b241f605685303a2487c30cee42..1dc593ec5e820231fb41e568ea893fbb09b8c484 100644
--- a/modules/io/src/mol/entity_io_sdf_handler.hh
+++ b/modules/io/src/mol/entity_io_sdf_handler.hh
@@ -49,6 +49,8 @@ public:
 typedef EntityIOHandlerFactory<EntityIOSDFHandler> EntityIOSDFHandlerFactory;
 
 mol::EntityHandle DLLEXPORT_OST_IO LoadSDF(const String& file_name);
+void DLLEXPORT_OST_IO SaveSDF(const mol::EntityHandle& ent, const String& file_name);
+void DLLEXPORT_OST_IO SaveSDF(const mol::EntityView& ent, const String& file_name);
 
 }} // ns
 
diff --git a/modules/io/src/mol/mmcif_info.cc b/modules/io/src/mol/mmcif_info.cc
index ef44d4813fef36f2c709888b2acaef4d007342ee..e723440a4acf6f086a6e89d514ef5066d19d9a02 100644
--- a/modules/io/src/mol/mmcif_info.cc
+++ b/modules/io/src/mol/mmcif_info.cc
@@ -293,6 +293,41 @@ void MMCifInfo::ConnectBranchLinks()
   }
 }
 
+const MMCifEntityDesc& MMCifInfo::GetEntityDesc(const String& entity_id) const {
+  MMCifEntityDescMap::const_iterator it = entity_desc_.find(entity_id);
+  if(it == entity_desc_.end()) {
+    throw IOException("No EntityDesc for entity id \""+entity_id+"\"");
+  }
+  return it->second;
+}
+
+void MMCifInfo::SetEntityDesc(const String& entity_id,
+                              const MMCifEntityDesc& entity_desc)
+{
+  if(entity_desc_.find(entity_id) != entity_desc_.end()) {
+    throw IOException("EntityDesc for entity_id \""+entity_id+"\" already set");
+  }
+  entity_desc_[entity_id] = entity_desc;
+}
+
+std::vector<String> MMCifInfo::GetEntityIds() const {
+  std::vector<String> vec;
+  for(auto it: entity_desc_) {
+    vec.push_back(it.first);
+  }
+  return vec;
+}
+
+std::vector<String> MMCifInfo::GetEntityIdsOfType(const String& entity_type) const {
+  std::vector<String> vec;
+  for(auto it: entity_desc_) {
+    if(it.second.entity_type == entity_type) {
+      vec.push_back(it.first);
+    }
+  }
+  return vec;
+}
+
 std::ostream& operator<<(std::ostream& os, const MMCifInfoEntityBranchLink& eb)
 {
   os << "<MMCifInfoEntityBranchLink atom1:" << eb.GetAtom1() << " atom2:"
diff --git a/modules/io/src/mol/mmcif_info.hh b/modules/io/src/mol/mmcif_info.hh
index 389d7d1cd433eaf646634426c33f8bb10b5729a4..438b906115670a8b97086b6af1d26710f474a450 100644
--- a/modules/io/src/mol/mmcif_info.hh
+++ b/modules/io/src/mol/mmcif_info.hh
@@ -959,6 +959,22 @@ private:
 };
 typedef std::map<String, std::vector<MMCifInfoEntityBranchLink> > MMCifInfoEntityBranchLinkMap;
 
+
+/// \struct keeping track of entity information
+typedef struct {
+  mol::ChainType type;           ///< characterise entity
+  String entity_type;            ///< value of _entity.type
+  String entity_poly_type;       ///< value of _entity_poly.type
+  String branched_type;          ///< value of _pdbx_entity_branch.type
+  String details;                ///< description of this entity
+  String seqres;                 ///< chain of monomers
+  std::vector<String> mon_ids;   ///< list of monomer names from _entity_poly_seq
+  std::vector<int> hetero_num;   ///< res num of heterogeneous compounds
+  std::vector<String> hetero_ids;///< names of heterogeneous compounds
+} MMCifEntityDesc;
+typedef std::map<String, MMCifEntityDesc> MMCifEntityDescMap;
+
+
 /// \brief container class for additional information from MMCif files
 /// 
 /// \section mmcif annotation information
@@ -975,7 +991,8 @@ typedef std::map<String, std::vector<MMCifInfoEntityBranchLink> > MMCifInfoEntit
 class DLLEXPORT_OST_IO MMCifInfo {
 public:
   /// \brief Create an info object.
-  MMCifInfo(): exptl_method_(""), resolution_(0), r_free_(0), r_work_(0) { }
+  MMCifInfo(): exptl_method_(""), resolution_(0), em_resolution_(0), r_free_(0),
+    r_work_(0) { }
 
   /// \brief Add an item to the list of citations
   ///
@@ -1023,6 +1040,16 @@ public:
   /// \return experiment resolution
   Real GetResolution() const { return resolution_; }
 
+  /// \brief Set EM resolution.
+  ///
+  /// \param res EM experiment resolution
+  void SetEMResolution(Real res) { em_resolution_ = res; }
+
+  /// \brief Get EM resolution.
+  ///
+  /// \return EM experiment resolution
+  Real GetEMResolution() const { return em_resolution_; }
+
   /// \brief Set R-free value.
   ///
   /// \param res experiment R-free value
@@ -1201,12 +1228,22 @@ public:
   ///
   void ConnectBranchLinks();
 
+  const MMCifEntityDesc& GetEntityDesc(const String& entity_id) const;
+
+  void SetEntityDesc(const String& entity_id,
+                     const MMCifEntityDesc& entity_desc);
+
+  std::vector<String> GetEntityIds() const;
+
+  std::vector<String> GetEntityIdsOfType(const String& type) const;
+
 //protected:
 
 private:
   // members
   String exptl_method_;
   Real resolution_;
+  Real em_resolution_;
   Real r_free_;
   Real r_work_;
   MMCifInfoStructDetails struct_details_;     ///< mmCIF struct category
@@ -1216,6 +1253,7 @@ private:
   std::vector<MMCifInfoBioUnit>  biounits_;   ///< list of biounits
   std::vector<MMCifInfoTransOpPtr> transops_;
   MMCifInfoStructRefs            struct_refs_;
+  MMCifEntityDescMap entity_desc_;
   std::map<String, String> cif_2_pdb_chain_id_;
   std::map<String, String> pdb_2_cif_chain_id_;
   std::map<String, String> cif_2_entity_id_;
diff --git a/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc
index e550d96f83dfc160819f860055561534606b48fd..27a08f0895251d0cc6ad3e84a286890f59755b5e 100644
--- a/modules/io/src/mol/mmcif_reader.cc
+++ b/modules/io/src/mol/mmcif_reader.cc
@@ -92,6 +92,7 @@ void MMCifReader::ClearState()
   revision_types_.clear();
   database_PDB_rev_added_ = false;
   entity_branch_link_map_.clear();
+  entity_poly_seq_map_.clear();
 }
 
 void MMCifReader::SetRestrictChains(const String& restrict_chains)
@@ -134,12 +135,13 @@ bool MMCifReader::OnBeginLoop(const StarLoopDesc& header)
     this->TryStoreIdx(CARTN_X, "Cartn_x", header);
     this->TryStoreIdx(CARTN_Y, "Cartn_y", header);
     this->TryStoreIdx(CARTN_Z, "Cartn_z", header);
+    // optional (but warning: mandatory for waters/ligands)
+    indices_[AUTH_SEQ_ID]        = header.GetIndex("auth_seq_id");
+    indices_[PDBX_PDB_INS_CODE]  = header.GetIndex("pdbx_PDB_ins_code");
     // optional
     indices_[OCCUPANCY]          = header.GetIndex("occupancy");
     indices_[B_ISO_OR_EQUIV]     = header.GetIndex("B_iso_or_equiv");
     indices_[GROUP_PDB]          = header.GetIndex("group_PDB");
-    indices_[AUTH_SEQ_ID]        = header.GetIndex("auth_seq_id");
-    indices_[PDBX_PDB_INS_CODE]  = header.GetIndex("pdbx_PDB_ins_code");
     indices_[PDBX_PDB_MODEL_NUM] = header.GetIndex("pdbx_PDB_model_num");
     indices_[FORMAL_CHARGE]     = header.GetIndex("pdbx_formal_charge");
 
@@ -388,7 +390,22 @@ bool MMCifReader::OnBeginLoop(const StarLoopDesc& header)
     indices_[BL_ATOM_STEREO_CONFIG_2] = header.GetIndex("atom_stereo_config_2");
     indices_[BL_VALUE_ORDER] = header.GetIndex("value_order");
     cat_available = true;
- }
+ } else if(header.GetCategory() == "entity_poly_seq") {
+  category_ = ENTITY_POLY_SEQ;
+  // mandatory
+  this->TryStoreIdx(EPS_ENTITY_ID, "entity_id", header);
+  this->TryStoreIdx(EPS_MON_ID, "mon_id", header);
+  this->TryStoreIdx(EPS_NUM, "num", header);
+
+  // optional items
+  indices_[EPS_HETERO] = header.GetIndex("hetero");
+  cat_available = true;
+ } else if (header.GetCategory() == "em_3d_reconstruction") {
+    category_ = EM_3D_RECONSTRUCTION;
+    // optional items
+    indices_[EM_RESOLUTION] = header.GetIndex("resolution");
+    cat_available = true;
+  }
   category_counts_[category_]++;
   return cat_available;
 }
@@ -535,9 +552,29 @@ void MMCifReader::ParseAndAddAtom(const std::vector<StringRef>& columns)
 
   if(!curr_residue_) {
     update_residue=true;
-    subst_res_id_ = cif_chain_name +
-                    columns[indices_[AUTH_SEQ_ID]].str() +
-                    columns[indices_[PDBX_PDB_INS_CODE]].str();
+    if (indices_[AUTH_SEQ_ID] != -1 &&
+        indices_[PDBX_PDB_INS_CODE] != -1) {
+      subst_res_id_ = cif_chain_name +
+                      columns[indices_[AUTH_SEQ_ID]].str() +
+                      columns[indices_[PDBX_PDB_INS_CODE]].str();
+    } else if (!valid_res_num) {
+      // Here we didn't have valid residue number in label_seq_id (which is
+      // expected for ligands and waters). To work around that we store the
+      // author residue number information (auth_seq_id + pdbx_PDB_ins_code)
+      // in subst_res_id_. This variable is never read directly, only used
+      // indirectly to detect if we have to create a new residue.
+      // If we're here we had both missing missing value in label_seq_id,
+      // and the auth_seq_id or pdbx_PDB_ins_code were missing.
+      // There may be more elegant ways to detect that we crossed to a new
+      // residue that don't rely on auth_seq_id/pdbx_PDB_ins_code.
+      LOG_WARNING("_atom_site.label_seq_id is invalid for " <<
+        "residue '" << res_name << "' in chain '" << cif_chain_name <<
+        "' and _atom_site.auth_seq_id or _atom_site.pdbx_PDB_ins_code " <<
+        "are missing.");
+      throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
+                                           "Missing residue number information",
+                                               this->GetCurrentLinenum()));
+    }
   } else if (!valid_res_num) {
     if (indices_[AUTH_SEQ_ID] != -1 &&
         indices_[PDBX_PDB_INS_CODE] != -1) {
@@ -552,6 +589,10 @@ void MMCifReader::ParseAndAddAtom(const std::vector<StringRef>& columns)
                         columns[indices_[PDBX_PDB_INS_CODE]].str();
       }
     } else {
+      LOG_WARNING("_atom_site.label_seq_id is invalid for " <<
+        "residue '" << res_name << "' in chain '" << cif_chain_name <<
+        "' and _atom_site.auth_seq_id or _atom_site.pdbx_PDB_ins_code " <<
+        "are missing.");
       throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
                                            "Missing residue number information",
                                                this->GetCurrentLinenum()));
@@ -601,8 +642,12 @@ void MMCifReader::ParseAndAddAtom(const std::vector<StringRef>& columns)
         curr_residue_ = editor.AppendResidue(curr_chain_, res_name.str());
       }
       curr_residue_.SetStringProp("pdb_auth_chain_name", auth_chain_name);
-      curr_residue_.SetStringProp("pdb_auth_resnum", columns[indices_[AUTH_SEQ_ID]].str());
-      curr_residue_.SetStringProp("pdb_auth_ins_code", columns[indices_[PDBX_PDB_INS_CODE]].str());
+      if (indices_[AUTH_SEQ_ID] != -1) {
+        curr_residue_.SetStringProp("pdb_auth_resnum", columns[indices_[AUTH_SEQ_ID]].str());
+      }
+      if (indices_[PDBX_PDB_INS_CODE] != -1) {
+        curr_residue_.SetStringProp("pdb_auth_ins_code", columns[indices_[PDBX_PDB_INS_CODE]].str());
+      }
       curr_residue_.SetStringProp("entity_id", columns[indices_[LABEL_ENTITY_ID]].str());
       curr_residue_.SetStringProp("resnum", columns[indices_[LABEL_SEQ_ID]].str());
       warned_name_mismatch_=false;
@@ -681,15 +726,21 @@ void MMCifReader::ParseAndAddAtom(const std::vector<StringRef>& columns)
                 columns[indices_[GROUP_PDB]][0]=='H');
 }
 
-MMCifReader::MMCifEntityDescMap::iterator MMCifReader::GetEntityDescMapIterator(
+MMCifEntityDescMap::iterator MMCifReader::GetEntityDescMapIterator(
   const String& entity_id)
 {
   MMCifEntityDescMap::iterator edm_it = entity_desc_map_.find(entity_id);
   // if the entity ID is not already stored, insert it with empty values
   if (edm_it == entity_desc_map_.end()) {
     MMCifEntityDesc desc = {.type=mol::CHAINTYPE_N_CHAINTYPES,
+                            .entity_type = "",
+                            .entity_poly_type = "",
+                            .branched_type = "",
                             .details="",
-                            .seqres=""};
+                            .seqres="",
+                            .mon_ids=std::vector<String>(),
+                            .hetero_num=std::vector<int>(),
+                            .hetero_ids=std::vector<String>()};
     edm_it = entity_desc_map_.insert(entity_desc_map_.begin(),
                                      MMCifEntityDescMap::value_type(entity_id,
                                                                     desc));
@@ -709,6 +760,8 @@ void MMCifReader::ParseEntity(const std::vector<StringRef>& columns)
     if (edm_it->second.type == mol::CHAINTYPE_N_CHAINTYPES) {
       edm_it->second.type = mol::ChainTypeFromString(columns[indices_[E_TYPE]]);
     }
+    // but set entity_type anyways
+    edm_it->second.entity_type = columns[indices_[E_TYPE]].str();
   } else {
     // don't deal with entities without type
     entity_desc_map_.erase(edm_it);
@@ -729,6 +782,7 @@ void MMCifReader::ParseEntityPoly(const std::vector<StringRef>& columns)
   // store type
   if (indices_[EP_TYPE] != -1) {
     edm_it->second.type = mol::ChainTypeFromString(columns[indices_[EP_TYPE]]);
+    edm_it->second.entity_poly_type = columns[indices_[EP_TYPE]].str();
   }
 
   // store seqres
@@ -981,6 +1035,14 @@ void MMCifReader::ParseRefine(const std::vector<StringRef>& columns)
   }
 }
 
+void MMCifReader::ParseEm3DReconstruction(const std::vector<StringRef>& columns)
+{
+  StringRef col = columns[indices_[EM_RESOLUTION]];
+  if (col.size()!=1 || (col[0]!='?' && col[0]!='.')) {
+    info_.SetEMResolution(this->TryGetReal(col, "em_3d_reconstruction.resolution"));
+  }
+}
+
 void MMCifReader::ParsePdbxStructAssembly(const std::vector<StringRef>& columns)
 {
   MMCifPSAEntry psa;
@@ -1604,6 +1666,14 @@ void MMCifReader::OnDataRow(const StarLoopDesc& header,
     LOG_TRACE("processing pdbx_entity_branch_link entry");
     this->ParsePdbxEntityBranchLink(columns);
     break;
+  case ENTITY_POLY_SEQ:
+    LOG_TRACE("processing entity_poly_seq entry");
+    this->ParseEntityPolySeq(columns);
+    break;
+  case EM_3D_RECONSTRUCTION:
+    LOG_TRACE("processing em_3d_reconstruction entry");
+    this->ParseEm3DReconstruction(columns);
+    break;
   default:
     throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
                        "Uncatched category '"+ header.GetCategory() +"' found.",
@@ -1751,6 +1821,7 @@ void MMCifReader::ParsePdbxEntityBranch(const std::vector<StringRef>& columns)
   // store type
   if (indices_[BR_ENTITY_TYPE] != -1) {
     edm_it->second.type = mol::ChainTypeFromString(columns[indices_[EP_TYPE]]);
+    edm_it->second.branched_type = columns[indices_[EP_TYPE]].str();
   }
 }
 
@@ -1804,6 +1875,58 @@ void MMCifReader::ParsePdbxEntityBranchLink(const std::vector<StringRef>& column
   blm_it->second.push_back(link_pair);
 }
 
+void MMCifReader::ParseEntityPolySeq(const std::vector<StringRef>& columns)
+{
+  std::pair<bool, int> tmp = columns[indices_[EPS_NUM]].to_int();
+  if(!tmp.first) {
+    throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
+                                             "Could not cast "
+                                             "_entity_poly_seq.num to integer: "
+                                             + columns[indices_[EPS_NUM]].str(),
+                                             this->GetCurrentLinenum())); 
+  }
+  int num = tmp.second;
+
+  if(num < 1) {
+    throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
+                                             "_entity_poly_seq.num are "
+                                             "expected to be ints >= 1. Got:"
+                                             + columns[indices_[EPS_NUM]].str(),
+                                             this->GetCurrentLinenum())); 
+  }
+
+  // [] inserts new value if not present in container
+  std::map<int, String>& entity_map =
+  entity_poly_seq_map_[columns[indices_[EPS_ENTITY_ID]].str()];
+
+  if(entity_map.find(num) != entity_map.end()) {
+
+    if(indices_[EPS_HETERO] != -1 && columns[indices_[EPS_HETERO]][0] == 'y') {
+      // controlled vocabulary: "y", "yes", "n", "no"
+      // the first two mark hetereogeneous compounds
+
+      // [] inserts new value if not present
+      std::vector<std::pair<int, String> >& hetero_list =
+      entity_poly_seq_h_map_[columns[indices_[EPS_ENTITY_ID]].str()];
+
+      hetero_list.push_back(std::make_pair(num, columns[indices_[EPS_MON_ID]].str()));
+    } else {
+
+      throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
+                                               "_entity_poly_seq.num must be "
+                                               "unique in same "
+                                               "_entity_poly_seq.entity_id. "
+                                               "entity_id: " +
+                                               columns[indices_[EPS_ENTITY_ID]].str() +
+                                               ", num: " +
+                                               columns[indices_[EPS_ENTITY_ID]].str(),
+                                               this->GetCurrentLinenum()));
+    }
+  } else {
+    entity_map[num] = columns[indices_[EPS_MON_ID]].str();
+  }
+}
+
 void MMCifReader::OnEndData()
 {
   mol::XCSEditor editor=ent_handle_.EditXCS(mol::BUFFERED_EDIT);
@@ -1943,6 +2066,27 @@ void MMCifReader::OnEndData()
     }
   }
 
+  // conclude EntityDesc (add entity_poly_seq if present) and add to MMCifInfo
+  for(auto entity_it: entity_desc_map_) {
+    if(entity_poly_seq_map_.find(entity_it.first) != entity_poly_seq_map_.end()) {
+      int max_num = 1;
+      for(auto seqres_it: entity_poly_seq_map_[entity_it.first]) {
+        max_num = std::max(max_num, seqres_it.first);
+      }
+      entity_it.second.mon_ids.assign(max_num, "?");
+      for(auto seqres_it: entity_poly_seq_map_[entity_it.first]) {
+        entity_it.second.mon_ids[seqres_it.first-1] = seqres_it.second;
+      }
+    }
+    if(entity_poly_seq_h_map_.find(entity_it.first) != entity_poly_seq_h_map_.end()) {
+      for(auto hetero_it: entity_poly_seq_h_map_[entity_it.first]) {
+        entity_it.second.hetero_num.push_back(hetero_it.first);
+        entity_it.second.hetero_ids.push_back(hetero_it.second);
+      }
+    }
+    info_.SetEntityDesc(entity_it.first, entity_it.second);
+  }
+
   LOG_INFO("imported "
            << chain_count_ << " chains, "
            << residue_count_ << " residues, "
diff --git a/modules/io/src/mol/mmcif_reader.hh b/modules/io/src/mol/mmcif_reader.hh
index f2f2d2dbd78069a778c6cd3ccab9d49abb7b0cb1..28798a49f371232e304d42f62f5195d6431c62ea 100644
--- a/modules/io/src/mol/mmcif_reader.hh
+++ b/modules/io/src/mol/mmcif_reader.hh
@@ -338,6 +338,16 @@ protected:
   /// \param columns data row
   void ParsePdbxEntityBranchLink(const std::vector<StringRef>& columns);
 
+  /// \brief Fetch mmCIF entity_poly_seq information
+  ///
+  /// \param columns data row
+  void ParseEntityPolySeq(const std::vector<StringRef>& columns);
+
+  /// \brief Fetch mmCIF entity_poly_seq information
+  ///
+  /// \param columns data row
+  void ParseEm3DReconstruction(const std::vector<StringRef>& columns);
+
   /// \struct types of secondary structure
   typedef enum {
     MMCIF_HELIX,
@@ -595,6 +605,19 @@ private:
     BL_VALUE_ORDER               /// < bond order
   } EntityBranchLinkItems;
 
+  /// \enum items of the entity_poly_seq category
+  typedef enum {
+    EPS_ENTITY_ID,
+    EPS_MON_ID,
+    EPS_NUM,
+    EPS_HETERO
+  } EntityPolySeqItems;
+
+  /// \enum items of the entity_poly_seq category
+  typedef enum {
+    EM_RESOLUTION
+  } Em3DReconstructionItems;
+
   /// \enum categories of the mmcif format
   typedef enum {
     ATOM_SITE,
@@ -620,17 +643,11 @@ private:
     PDBX_DATABASE_STATUS,
     PDBX_ENTITY_BRANCH,
     PDBX_ENTITY_BRANCH_LINK,
+    ENTITY_POLY_SEQ,
+    EM_3D_RECONSTRUCTION,
     DONT_KNOW
   } MMCifCategory;
 
-  /// \struct keeping track of entity information
-  typedef struct {
-    mol::ChainType type; ///< characterise entity
-    String details;      ///< description of this entity
-    String seqres;       ///< chain of monomers
-  } MMCifEntityDesc;
-  typedef std::map<String, MMCifEntityDesc> MMCifEntityDescMap;
-
   /// \brief Get an iterator for MMCifEntityDescMap by finding an element or
   ///        inserting a new one into the map.
   /// \param entity_id ID of the entity to talk to
@@ -729,6 +746,9 @@ private:
   bool database_PDB_rev_added_;
   // for entity_branch connections
   MMCifPdbxEntityBranchLinkMap entity_branch_link_map_;
+  // for storing entity_poly_seq
+  std::map<String, std::map<int, String> > entity_poly_seq_map_;
+  std::map<String, std::vector<std::pair<int, String> > > entity_poly_seq_h_map_;
 };
 
 /// \brief Translate mmCIF info on bond type (e.g.
diff --git a/modules/io/src/mol/mmcif_str.cc b/modules/io/src/mol/mmcif_str.cc
index e24f9d79113f3e85513d3a9f08d35cd088162d2b..6fde265e405357cd8f6d310a34785a20247ec02a 100644
--- a/modules/io/src/mol/mmcif_str.cc
+++ b/modules/io/src/mol/mmcif_str.cc
@@ -19,9 +19,32 @@
 #include <sstream>
 #include <ost/io/mol/mmcif_str.hh>
 #include <ost/io/mol/mmcif_reader.hh>
+#include <ost/io/mmcif_writer.hh>
 
 namespace ost { namespace io {
 
+String EntityToMMCifString(const ost::mol::EntityHandle& ent,
+                           const String& data_name, 
+                           ost::conop::CompoundLibPtr compound_lib,
+                           bool mmcif_conform) {
+  std::stringstream ss;
+  MMCifWriter writer;
+  writer.SetStructure(ent, compound_lib, mmcif_conform);
+  writer.Write(data_name, ss);
+  return ss.str();
+}
+
+String EntityToMMCifString(const ost::mol::EntityView& ent,
+                           const String& data_name,
+                           ost::conop::CompoundLibPtr compound_lib,
+                           bool mmcif_conform) {
+  std::stringstream ss;
+  MMCifWriter writer;
+  writer.SetStructure(ent, compound_lib, mmcif_conform);
+  writer.Write(data_name, ss);
+  return ss.str();
+}
+
 std::tuple<mol::EntityHandle, MMCifInfo, ost::seq::SequenceList>
 MMCifStringToEntity(const String& mmcif, const IOProfile& profile, bool process) {
   std::stringstream stream(mmcif);
diff --git a/modules/io/src/mol/mmcif_str.hh b/modules/io/src/mol/mmcif_str.hh
index 7e0ec2a113f77d92d0f8e94dbecab32c2a62d080..97978b341a3749475b4afa0a8e6911b2aac7d60f 100644
--- a/modules/io/src/mol/mmcif_str.hh
+++ b/modules/io/src/mol/mmcif_str.hh
@@ -27,6 +27,14 @@
 
 namespace ost { namespace io {
 
+String DLLEXPORT_OST_IO
+EntityToMMCifString(const ost::mol::EntityHandle& ent, const String& data_name,
+                    ost::conop::CompoundLibPtr compound_lib, bool mmcif_conform);
+
+String DLLEXPORT_OST_IO
+EntityToMMCifString(const ost::mol::EntityView& ent, const String& data_name,
+                    ost::conop::CompoundLibPtr compound_lib, bool mmcif_conform);
+
 std::tuple<mol::EntityHandle, MMCifInfo, ost::seq::SequenceList> DLLEXPORT_OST_IO
 MMCifStringToEntity(const String& mmcif, const IOProfile& profile, bool process);
 
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
new file mode 100644
index 0000000000000000000000000000000000000000..495e79a8c7d554f39025ffb705fc61bd2f77f6dc
--- /dev/null
+++ b/modules/io/src/mol/mmcif_writer.cc
@@ -0,0 +1,1566 @@
+//------------------------------------------------------------------------------
+// This file is part of the OpenStructure project <www.openstructure.org>
+//
+// Copyright (C) 2008-2024 by the OpenStructure authors
+//
+// This library is free software; you can redistribute it and/or modify it under
+// the terms of the GNU Lesser General Public License as published by the Free
+// Software Foundation; either version 3.0 of the License, or (at your option)
+// any later version.
+// This library is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+// FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
+// details.
+//
+// You should have received a copy of the GNU Lesser General Public License
+// along with this library; if not, write to the Free Software Foundation, Inc.,
+// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
+//------------------------------------------------------------------------------
+
+#include <unordered_set>
+
+#include <ost/mol/chem_class.hh>
+#include <ost/io/mol/mmcif_writer.hh>
+
+namespace {
+
+  // generates as many chain names as you want (potentially multiple characters)
+  struct ChainNameGenerator{
+    ChainNameGenerator() { 
+      chain_names = "ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789abcdefghijklmnopqrstuvwxyz";
+      n_chain_names = chain_names.size();
+      indices.push_back(-1);
+    }
+
+    String Get() {
+      int idx = indices.size() - 1;
+      indices[idx] += 1;
+      bool more_digits = false;
+      while(idx >= 0) {
+        if(indices[idx] >= n_chain_names) {
+          indices[idx] = 0;
+          if(idx>0) {
+            indices[idx-1] += 1;
+            --idx;
+          } else {
+            more_digits = true;
+            break;
+          }
+        } else {
+          break;
+        }
+      }
+      if(more_digits) {
+        indices.insert(indices.begin(), 0);
+      }
+      String ch_name(indices.size(), 'X');
+      for(uint i = 0; i < indices.size(); ++i) {
+        ch_name[i] = chain_names[indices[i]];
+      }
+      return ch_name;
+    }
+
+    void Reset() {
+      indices.clear();
+      indices.push_back(-1);
+    }
+
+    String chain_names;
+    int n_chain_names;
+    std::vector<int> indices;
+  };
+
+  void CheckValidEntityPolyType(const String& entity_poly_type) {
+    std::unordered_set<std::string> s = {"cyclic-pseudo-peptide",
+                                         "other",
+                                         "peptide nucleic acid",
+                                         "polydeoxyribonucleotide",
+                                         "polydeoxyribonucleotide/polyribonucleotide hybrid",
+                                         "polypeptide(D)",
+                                         "polypeptide(L)",
+                                         "polyribonucleotide"};
+    if(s.find(entity_poly_type) == s.end()) {
+      std::stringstream ss;
+      ss << "Observed value is no valid entity_poly.type: \"";
+      ss << entity_poly_type << "\". Allowed values: ";
+      for(auto type: s) {
+        ss << type << ", ";
+      }
+      String err = ss.str();
+      throw ost::io::IOException(err.substr(0, err.size() - 2));
+    }
+  }
+
+  inline String ChemClassToChemCompType(char chem_class) {
+    String type = "";
+    switch(chem_class) {
+      case 'P': {
+        type = "PEPTIDE LINKING";
+        break;
+      }
+      case 'D': {
+        type = "D-PEPTIDE LINKING";
+        break;
+      }
+      case 'L': {
+        type = "L-PEPTIDE LINKING";
+        break;
+      }
+      case 'R': {
+        type = "RNA LINKING";
+        break;
+      }
+      case 'S': {
+        type = "DNA LINKING";
+        break;
+      }
+      case 'N': {
+        type = "NON-POLYMER";
+        break;
+      }
+      case 'X': {
+        type = "L-SACCHARIDE";
+        break;
+      }
+      case 'Y': {
+        type = "D-SACCHARIDE";
+        break;
+      }
+      case 'Z': {
+        type = "SACCHARIDE";
+        break;
+      }
+      case 'W': {
+        type = "NON-POLYMER"; // yes, water is a non-polymer
+                              // https://www.rcsb.org/ligand/HOH
+        break;
+      }
+      case 'U': {
+        type = "OTHER";
+        break;
+      }
+      default: {
+        std::stringstream err;
+        err << "Invalid chem class: "<<chem_class;
+        throw ost::io::IOException(err.str());
+      }
+    }
+    return type;
+  }
+
+  inline String MonIDToOLC(const String& mon_id) {
+
+    // hardcoded table according
+    // https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity_poly.pdbx_seq_one_letter_code.html
+
+    switch(mon_id[0]) {
+      case 'A': {
+        if(mon_id == "ALA") {
+          return "A";
+        }
+        if(mon_id == "ACE") {
+          return "(ACE)";
+        }
+        if(mon_id == "ASP") {
+          return "D";
+        }
+        if(mon_id == "ASN") {
+          return "N";
+        }
+        if(mon_id == "ARG") {
+          return "R";
+        }
+        if(mon_id == "A") {
+          return "A";
+        }
+        break;
+      }
+      case 'C': {
+        if(mon_id == "CYS") {
+          return "C";
+        }
+        if(mon_id == "C") {
+          return "C";
+        }
+        break;
+      }
+      case 'D': {
+        if(mon_id == "DA") {
+          return "(DA)";
+        }
+        if(mon_id == "DC") {
+          return "(DC)";
+        }
+        if(mon_id == "DG") {
+          return "(DG)";
+        }
+        if(mon_id == "DT") {
+          return "(DT)";
+        }
+        break;
+      }
+      case 'G': {
+        if(mon_id == "GLU") {
+          return "E";
+        }
+        if(mon_id == "GLY") {
+          return "G";
+        }
+        if(mon_id == "GLN") {
+          return "Q";
+        }
+        if(mon_id == "G") {
+          return "G";
+        }
+        break;
+      }
+      case 'H': {
+        if(mon_id == "HIS") {
+          return "H";
+        }
+        break;
+      }
+      case 'I': {
+        if(mon_id == "ILE") {
+          return "I";
+        }
+        if(mon_id == "I") {
+          return "I";
+        }
+        break;
+      }
+      case 'L': {
+        if(mon_id == "LEU") {
+          return "L";
+        }
+        if(mon_id == "LYS") {
+          return "K";
+        }
+        break;
+      }
+      case 'M': {
+        if(mon_id == "MET") {
+          return "M";
+        }
+        if(mon_id == "MSE") {
+          return "(MSE)";
+        }
+        break;
+      }
+      case 'N': {
+        if(mon_id == "NH2") {
+          return "(NH2)";
+        }
+        break;
+      }
+      case 'P': {
+        if(mon_id == "PHE") {
+          return "F";
+        }
+        if(mon_id == "PYL") {
+          return "O";
+        }
+        if(mon_id == "PRO") {
+          return "P";
+        }
+        if(mon_id == "PTR") {
+          return "(PTR)";
+        }
+        if(mon_id == "PCA") {
+          return "(PCA)";
+        }
+        break;
+      }
+      case 'S': {
+        if(mon_id == "SER") {
+          return "S";
+        }
+        if(mon_id == "SEC") {
+          return "U";
+        }
+        if(mon_id == "SEP") {
+          return "(SEP)";
+        }
+        break;
+      }
+      case 'T': {
+        if(mon_id == "THR") {
+          return "T";
+        }
+        if(mon_id == "TRP") {
+          return "W";
+        }
+        if(mon_id == "TYR") {
+          return "Y";
+        }
+        if(mon_id == "TPO") {
+          return "(TPO)"; 
+        }
+        break;
+      }
+      case 'U': {
+        if(mon_id == "U") {
+          return "U";
+        }
+        break;
+      } 
+      case 'V': {
+        if(mon_id == "VAL") {
+          return "V";
+        }
+        break;
+      }
+    }
+
+    return "(" + mon_id + ")";
+  }
+
+  // template to allow ost::mol::ResidueHandleList and ost::mol::ResidueViewList
+  template<class T>
+  bool MatchEntity(const T& res_list,
+                   const ost::io::MMCifWriterEntity& info) {
+    // checks if the residue names in res_list are an exact match
+    // with mon_ids in info
+    if(res_list.size() != info.mon_ids.size()) {
+      return false;
+    }
+
+    for(size_t i = 0; i < res_list.size(); ++i) {
+      if(res_list[i].GetName() != info.mon_ids[i]) {
+        bool hetero_match = false;
+        if(info.het.find(i+1) != info.het.end()) {
+          const std::vector<String>& het = info.het.at(i+1);
+          if(std::find(het.begin(), het.end(), res_list[i].GetName()) !=
+             het.end()) {
+            hetero_match = true;
+          }
+        }
+        if(!hetero_match) {
+          return false;
+        }
+      }
+    }
+
+    return true;
+  }
+
+  void AddAsym(const String& asym_chain_name,
+               ost::io::MMCifWriterEntity& info,
+               bool skip_asym_id=false) {
+    // adds asym_chain_name to info under the assumption that mon_ids
+    // exactly match => just add a copy of mon_ids to asym_alns
+    if(!skip_asym_id) {
+      info.asym_ids.push_back(asym_chain_name);
+    }
+    info.asym_alns[asym_chain_name] = info.mon_ids;
+  }
+
+  // template to allow ost::mol::ResidueHandleList and ost::mol::ResidueViewList
+  template<class T>
+  bool MatchEntityResnum(const T& res_list,
+                         const ost::io::MMCifWriterEntity& info,
+                         Real beyond_frac = 0.05) {
+    // Checks if res_list matches SEQRES given in info.mon_ids
+    // It may be that res_list defines residues beyond this SEQRES or
+    // has residues that are not yet defined, i.e. the respective mon_id is "-".
+    // This function returns True if the number of such occurences is below
+    // the specified fraction of actual matches (default: 5%).
+    int n_beyond = 0;
+    int n_matches = 0;
+    int num_mon_ids = info.mon_ids.size();
+    for(auto res: res_list) {
+      int num = res.GetNumber().GetNum();
+      char ins_code = res.GetNumber().GetInsCode();
+      if(num < 1) {
+        std::stringstream ss;
+        ss << "Try to construct resnum based alignments. Negative residue ";
+        ss << "numbers are not allowed in this case. Got: ";
+        ss << num << " in residue " << res;
+        ss << ". You may set mmcif_conform flag to False to write something ";
+        ss << "but be aware of the consequences...";
+        throw ost::io::IOException(ss.str());
+      }
+      if(ins_code != '\0') {
+        std::stringstream ss;
+        ss << "Try to construct resnum based alignments. Insertion codes ";
+        ss << "are not allowed in this case. Got: ";
+        ss << ins_code << " in residue " << res;
+        ss << ". You may set mmcif_conform flag to False to write something ";
+        ss << "but be aware of the consequences...";
+        throw ost::io::IOException(ss.str());
+      }
+      if (num > num_mon_ids) {
+        ++n_beyond;
+      } else {
+        if(info.mon_ids[num-1] == "-") {
+          ++n_beyond; // we're basically filling an unknown gap...
+        } else if(info.mon_ids[num-1] == res.GetName()) {
+          ++n_matches;
+        } else if(info.het.find(num) != info.het.end()) {
+          const std::vector<String>& het = info.het.at(num);
+          if(std::find(het.begin(), het.end(), res.GetName()) != het.end()) {
+            ++n_matches;
+          } else {
+            return false;
+          }
+        } else {
+          return false;
+        }
+      }
+    }
+    if(n_matches == 0) {
+      return false;
+    } else {
+      return static_cast<Real>(n_beyond) / n_matches <= beyond_frac;
+    }
+  }
+
+  // template to allow ost::mol::ResidueHandleList and ost::mol::ResidueViewList
+  template<class T>
+  void AddAsymResnum(const String& asym_chain_name,
+                     const T& res_list,
+                     ost::io::MMCifWriterEntity& info,
+                     bool skip_asym_id=false) {
+
+    if(!info.is_poly) {
+      // no need for SEQRES alignment vodoo
+      AddAsym(asym_chain_name, info);
+      return;
+    }
+
+    int max_resnum = info.mon_ids.size();
+    std::vector<String> mon_ids;
+    std::vector<int> resnums;
+
+    for(auto res: res_list) {
+      int num = res.GetNumber().GetNum();
+      // assumes that MatchEntityResnum has already been run to check for
+      // resnum < 1
+      mon_ids.push_back(res.GetName());
+      resnums.push_back(num);
+      max_resnum = std::max(max_resnum, num);
+    }
+
+    std::vector<String> aln_mon_ids(max_resnum, "-");
+    for(size_t i = 0; i < mon_ids.size(); ++i) {
+      aln_mon_ids[resnums[i]-1] = mon_ids[i];
+    }
+
+    if(max_resnum > static_cast<int>(info.mon_ids.size())) {
+      // This chain covers more residues towards C-terminus than any chain that
+      // is associated with this entity - expand to enforce equal size
+      int N = max_resnum - info.mon_ids.size();
+      info.mon_ids.insert(info.mon_ids.end(), N, "-");
+      info.seq_olcs.insert(info.seq_olcs.end(), N, "-");
+      info.seq_can_olcs.insert(info.seq_can_olcs.end(), N, "-");
+      for(std::map<String, std::vector<String> >::iterator it = info.asym_alns.begin();
+          it != info.asym_alns.end(); ++it) {
+        it->second.insert(it->second.end(), N, "-");
+      }
+    }
+
+    // Fill SEQRES infos newly covered by this asym chain
+    for(size_t i = 0; i < resnums.size(); ++i) {
+      if(info.mon_ids[resnums[i]-1] == "-") {
+        info.mon_ids[resnums[i]-1] = mon_ids[i];
+        info.seq_olcs[resnums[i]-1] = MonIDToOLC(mon_ids[i]);
+        char olc = res_list[i].GetOneLetterCode();
+        if(olc < 'A' || olc > 'Z') {
+          info.seq_can_olcs[resnums[i]-1] = "X";
+        } else {
+          info.seq_can_olcs[resnums[i]-1] = String(1, olc);
+        }
+      }
+    }
+    
+    // finalize
+    if(!skip_asym_id) {
+      info.asym_ids.push_back(asym_chain_name);
+    }
+    info.asym_alns[asym_chain_name] = aln_mon_ids;
+  }
+
+  // template to allow ost::mol::ResidueHandleList and ost::mol::ResidueViewList
+  template<class T>
+  int SetupEntity(const String& asym_chain_name,
+                  const String& type,
+                  const String& poly_type,
+                  const String& branch_type,
+                  const T& res_list,
+                  bool resnum_alignment,
+                  std::vector<ost::io::MMCifWriterEntity>& entity_infos) {
+
+    bool is_poly = type == "polymer";
+
+    if(!is_poly && res_list.size() != 1 && type != "water" && type != "branched") {
+      std::stringstream ss;
+      ss << "Cannot setup entity with " << res_list.size() << " residues ";
+      ss << "but is of type: " << type;
+      throw ost::io::IOException(ss.str());
+    }
+
+    // check if entity is already there
+    for(size_t i = 0; i < entity_infos.size(); ++i) {
+      if(entity_infos[i].type == "water" && type == "water") {
+        AddAsym(asym_chain_name, entity_infos[i]);
+        // there could be the situation that in the chain we saw before, only
+        // HOH represented water. This chain might suddenly have DOD.
+        // We add this to the MMCifWriterEntity to correctly write the chem_comp
+        // category in the end.
+        std::set<String> water_mon_ids(entity_infos[i].mon_ids.begin(),
+                                       entity_infos[i].mon_ids.end());
+        for(auto res: res_list) {
+          water_mon_ids.insert(res.GetName());
+        }
+        entity_infos[i].mon_ids = std::vector<String>(water_mon_ids.begin(),
+                                                      water_mon_ids.end());
+        // seq and seq_can are irrelevant for water, still keep it in sync
+        std::vector<String> seq;
+        std::vector<String> seq_can;
+        for(auto mon_id: entity_infos[i].mon_ids) {
+          seq.push_back(MonIDToOLC(mon_id));
+          seq_can.push_back("?"); // It's irrelevant anyways
+        }
+        entity_infos[i].seq_olcs = seq;
+        entity_infos[i].seq_can_olcs = seq_can;
+        return i;
+      }
+      if(entity_infos[i].type == type &&
+         entity_infos[i].poly_type == poly_type &&
+         entity_infos[i].branch_type == branch_type) {
+        if(is_poly && resnum_alignment) {
+          if(MatchEntityResnum(res_list, entity_infos[i])) {
+            AddAsymResnum(asym_chain_name, res_list, entity_infos[i]);
+            return i;
+          }   
+        } else {
+           if(MatchEntity(res_list, entity_infos[i])) {
+             AddAsym(asym_chain_name, entity_infos[i]);
+             return i;
+           }
+        }
+      }
+    }
+
+    // need to create new entity
+    std::vector<String> mon_ids;
+    std::vector<String> seq;
+    std::vector<String> seq_can;
+
+    if(is_poly && resnum_alignment) {
+      int max_resnum = res_list.size();
+      std::vector<String> res_mon_ids;
+      std::vector<int> resnums;
+      for(auto res: res_list) {
+        int num = res.GetNumber().GetNum();
+        char ins_code = res.GetNumber().GetInsCode();
+        if(num < 1) {
+          std::stringstream ss;
+          ss << "Try to construct mmCIF entity from residues using resnum ";
+          ss << "based alignments. Negative residue numbers are not allowed ";
+          ss << "in this case. Got: " << num << " in residue " << res;
+          ss << ". You may set mmcif_conform flag to False to write something ";
+          ss << "but be aware of the consequences...";
+          throw ost::io::IOException(ss.str());
+        }
+        if(ins_code != '\0') {
+          std::stringstream ss;
+          ss << "Try to construct mmCIF entity from residues using resnum ";
+          ss << "based alignments. Insertion codes are not allowed ";
+          ss << "in this case. Got: " << ins_code << " in residue " << res;
+          ss << ". You may set mmcif_conform flag to False to write something ";
+          ss << "but be aware of the consequences...";
+          throw ost::io::IOException(ss.str());
+        }
+        res_mon_ids.push_back(res.GetName());
+        resnums.push_back(num);
+        max_resnum = std::max(max_resnum, num);
+      }
+      mon_ids.assign(max_resnum, "-");
+      seq.assign(max_resnum, "-");
+      seq_can.assign(max_resnum, "-");
+      for(size_t i = 0; i < res_mon_ids.size(); ++i) {
+        mon_ids[resnums[i]-1] = res_mon_ids[i];
+        seq[resnums[i]-1] = MonIDToOLC(mon_ids[resnums[i]-1]);
+        char olc = res_list[i].GetOneLetterCode();
+        if(olc < 'A' || olc > 'Z') {
+          seq_can[resnums[i]-1] = "X";
+        } else {
+          seq_can[resnums[i]-1] = String(1, olc);
+        }
+      }
+    } else {
+      if(type == "water") {
+        std::set<String> water_mon_ids;
+        for(auto res: res_list) {
+          water_mon_ids.insert(res.GetName());
+        }
+        mon_ids = std::vector<String>(water_mon_ids.begin(),
+                                      water_mon_ids.end());
+        for(auto mon_id: mon_ids) {
+          seq.push_back(MonIDToOLC(mon_id));
+          seq_can.push_back("?"); // It's irrelevant anyways
+        }
+      } else {
+        for(auto res: res_list) {
+          mon_ids.push_back(res.GetName());
+          seq.push_back(MonIDToOLC(res.GetName()));
+          char olc = res.GetOneLetterCode();
+          if(olc < 'A' || olc > 'Z') {
+            seq_can.push_back("X");
+          } else {
+            seq_can.push_back(String(1, olc));
+          }
+        }
+      }
+    }
+
+    int entity_idx = entity_infos.size();
+    entity_infos.push_back(ost::io::MMCifWriterEntity());
+    entity_infos.back().type = type;
+    entity_infos.back().poly_type = poly_type;
+    entity_infos.back().branch_type = branch_type;
+    entity_infos.back().mon_ids = mon_ids;
+    entity_infos.back().seq_olcs = seq;
+    entity_infos.back().seq_can_olcs = seq_can;
+    entity_infos.back().is_poly = is_poly;
+
+    if(is_poly && resnum_alignment) {
+      AddAsymResnum(asym_chain_name, res_list, entity_infos.back());
+    } else {
+      AddAsym(asym_chain_name, entity_infos.back());
+    }
+
+    return entity_idx;
+  }
+
+  // template to allow ost::mol::ResidueHandleList and ost::mol::ResidueViewList
+  template<class T>
+  int SetupEntity(const String& asym_chain_name,
+                  ost::mol::ChainType chain_type,
+                  const T& res_list,
+                  bool resnum_alignment, 
+                  std::vector<ost::io::MMCifWriterEntity>& entity_infos) {
+    // use chain_type info attached to chain to determine
+    // _entity.type and _entity_poly.type
+    String type = ost::mol::EntityTypeFromChainType(chain_type);
+    bool is_poly = type == "polymer";
+    String poly_type = "";
+    if(is_poly) {
+      poly_type = ost::mol::EntityPolyTypeFromChainType(chain_type);
+    }
+    bool is_branched = type == "branched";
+    String branch_type = "";
+    if(is_branched) {
+      branch_type = ost::mol::BranchedTypeFromChainType(chain_type);
+    }
+    return SetupEntity(asym_chain_name, type, poly_type, branch_type, res_list,
+                       resnum_alignment, entity_infos);
+  }
+
+  ost::io::StarWriterLoopPtr Setup_atom_type_ptr() {
+    ost::io::StarWriterLoopDesc desc("_atom_type");
+    desc.Add("symbol");
+    ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
+    return sl;
+  }
+
+  ost::io::StarWriterLoopPtr Setup_atom_site_ptr() {
+    ost::io::StarWriterLoopDesc desc("_atom_site");
+    desc.Add("group_PDB");
+    desc.Add("type_symbol");
+    desc.Add("label_atom_id");
+    desc.Add("label_comp_id");
+    desc.Add("label_asym_id");
+    desc.Add("label_entity_id");
+    desc.Add("label_seq_id");
+    desc.Add("label_alt_id");
+    desc.Add("Cartn_x");
+    desc.Add("Cartn_y");
+    desc.Add("Cartn_z");
+    desc.Add("occupancy");
+    desc.Add("B_iso_or_equiv");
+    desc.Add("auth_seq_id");
+    desc.Add("auth_asym_id");
+    desc.Add("id");
+    desc.Add("pdbx_PDB_ins_code");
+    desc.Add("pdbx_PDB_model_num");
+    ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
+    return sl;
+  }
+
+  ost::io::StarWriterLoopPtr Setup_pdbx_poly_seq_scheme_ptr() {
+    ost::io::StarWriterLoopDesc desc("_pdbx_poly_seq_scheme");
+    desc.Add("asym_id");
+    desc.Add("entity_id");
+    desc.Add("mon_id");
+    desc.Add("seq_id");
+    desc.Add("pdb_strand_id");
+    desc.Add("pdb_seq_num");
+    desc.Add("pdb_ins_code");
+    ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
+    return sl;
+  }
+
+  ost::io::StarWriterLoopPtr Setup_entity_ptr() {
+    ost::io::StarWriterLoopDesc desc("_entity");
+    desc.Add("id");
+    desc.Add("type");
+    ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
+    return sl;
+  }
+
+  ost::io::StarWriterLoopPtr Setup_struct_asym_ptr() {
+    ost::io::StarWriterLoopDesc desc("_struct_asym");
+    desc.Add("id");
+    desc.Add("entity_id");
+    ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
+    return sl;    
+  }
+
+  ost::io::StarWriterLoopPtr Setup_entity_poly_ptr() {
+    ost::io::StarWriterLoopDesc desc("_entity_poly");
+    desc.Add("entity_id");
+    desc.Add("type");
+    desc.Add("pdbx_seq_one_letter_code");
+    desc.Add("pdbx_seq_one_letter_code_can");
+    ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
+    return sl;    
+  }
+
+  ost::io::StarWriterLoopPtr Setup_entity_poly_seq_ptr() {
+    ost::io::StarWriterLoopDesc desc("_entity_poly_seq");
+    desc.Add("entity_id");
+    desc.Add("mon_id");
+    desc.Add("num");
+    desc.Add("hetero");
+    ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
+    return sl;    
+  }
+
+  ost::io::StarWriterLoopPtr Setup_chem_comp_ptr() {
+    ost::io::StarWriterLoopDesc desc("_chem_comp");
+    desc.Add("id");
+    desc.Add("type");
+    ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
+    return sl;    
+  }
+
+  ost::io::StarWriterLoopPtr Setup_pdbx_entity_branch_ptr() {
+    ost::io::StarWriterLoopDesc desc("_pdbx_entity_branch");
+    desc.Add("entity_id");
+    desc.Add("type");
+    ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
+    return sl;    
+  }
+
+  void Feed_atom_type(ost::io::StarWriterLoopPtr atom_type_ptr,
+                      ost::io::StarWriterLoopPtr atom_site_ptr) {
+    // we're just extracting every type_symbol that we observed
+    // in atom_site (this is a bit of circular stupidity...)
+    std::set<String> symbols;
+    int desc_size = atom_site_ptr->GetDesc().GetSize();
+    int type_symbol_idx = atom_site_ptr->GetDesc().GetIndex("type_symbol");
+    int N = atom_site_ptr->GetN();
+    const std::vector<ost::io::StarWriterValue>& data = atom_site_ptr->GetData();
+    for(int i = 0; i < N; ++i) {
+      symbols.insert(data[i*desc_size + type_symbol_idx].GetValue());
+    }
+    std::vector<ost::io::StarWriterValue> atom_type_data(1);
+    for(auto symbol: symbols) {
+      atom_type_data[0] = ost::io::StarWriterValue::FromString(symbol);
+      atom_type_ptr->AddData(atom_type_data);
+    }
+  }
+
+  // template to allow ost::mol::ResidueHandleList and ost::mol::ResidueViewList
+  template<class T>
+  void Feed_pdbx_poly_seq_scheme(ost::io::StarWriterLoopPtr pdbx_poly_seq_scheme_ptr,
+                                 const String& label_asym_id,
+                                 int label_entity_id,
+                                 const ost::io::MMCifWriterEntity& entity_info,
+                                 const T& res_list) {
+
+    std::vector<ost::io::StarWriterValue> data(7);
+    // processing chain by chain, label_asym_id and label_entity_id are constant
+    data[0] = ost::io::StarWriterValue::FromString(label_asym_id);
+    data[1] = ost::io::StarWriterValue::FromInt(label_entity_id);
+
+    std::map<String, std::vector<String> >::const_iterator it =
+    entity_info.asym_alns.find(label_asym_id);
+    if(it == entity_info.asym_alns.end()) {
+      throw ost::io::IOException("This should never happen");
+    }
+    const std::vector<String>& aln = it->second;
+    int label_seq_id = 0; // 0-based index
+
+    for(auto res: res_list) {
+      String res_name = res.GetName();
+      while(aln[label_seq_id] == "-") {
+        ++label_seq_id;
+      }
+
+      data[2] = ost::io::StarWriterValue::FromString(res_name);
+      data[3] = ost::io::StarWriterValue::FromInt(label_seq_id + 1);
+
+      // the remaining data items honor String properties if set:
+      // pdb_auth_chain_name, pdb_auth_resnum and pdb_auth_ins_code
+
+      if(res.GetChain().HasProp("pdb_auth_chain_name")) {
+        data[4] = 
+        ost::io::StarWriterValue::FromString(res.GetChain().GetStringProp("pdb_auth_chain_name"));
+      } else {
+        data[4] = ost::io::StarWriterValue::FromString(res.GetChain().GetName());  
+      }
+
+      if(res.HasProp("pdb_auth_resnum")) {
+        // this feels so wrong that this is stored as a string property...
+        data[5] = ost::io::StarWriterValue::FromString(res.GetStringProp("pdb_auth_resnum"));
+      } else {
+        data[5] = ost::io::StarWriterValue::FromInt(res.GetNumber().GetNum());
+      }
+
+      if(res.HasProp("pdb_auth_ins_code")) {
+        data[6] = ost::io::StarWriterValue::FromString(res.GetStringProp("pdb_auth_ins_code"));
+      } else {
+        char ins_code = res.GetNumber().GetInsCode();      
+        if(ins_code == '\0') {
+          data[6] = ost::io::StarWriterValue::FromString("");
+        } else {
+          data[6] = ost::io::StarWriterValue::FromString(String(1, ins_code));
+        }      
+      }
+      pdbx_poly_seq_scheme_ptr->AddData(data);
+      label_seq_id += 1;
+    }
+  }
+
+  // template to allow ost::mol::ResidueHandleList and ost::mol::ResidueViewList
+  template<class T>
+  void Feed_atom_site(ost::io::StarWriterLoopPtr atom_site_ptr,
+                      const String& label_asym_id,
+                      int label_entity_id,
+                      const ost::io::MMCifWriterEntity& entity_info,
+                      const T& res_list) {
+
+    std::map<String, std::vector<String> >::const_iterator it =
+    entity_info.asym_alns.find(label_asym_id);
+    if(it == entity_info.asym_alns.end()) {
+      throw ost::io::IOException("This should never happen");
+    }
+    const std::vector<String>& aln = it->second;
+    int label_seq_id = 0; // 0-based index
+    std::vector<ost::io::StarWriterValue> at_data(18);
+
+    for(auto res: res_list) {
+      String comp_id = res.GetName();
+
+      auto at_list = res.GetAtomList();
+      String auth_asym_id = res.GetChain().GetName();
+      if(res.HasProp("pdb_auth_chain_name")) {
+        auth_asym_id = res.GetStringProp("pdb_auth_chain_name");
+      }
+      
+      String auth_seq_id = std::to_string(res.GetNumber().GetNum());
+      if(res.HasProp("pdb_auth_resnum")) {
+        auth_seq_id = res.GetStringProp("pdb_auth_resnum");
+      }
+
+      char c_ins_code = res.GetNumber().GetInsCode();
+      String ins_code = c_ins_code == '\0' ? "" : String(1, c_ins_code);
+      if(res.HasProp("pdb_auth_ins_code")) {
+        ins_code = res.GetStringProp("pdb_auth_ins_code");
+      }
+
+      if(entity_info.is_poly) {
+        while(aln[label_seq_id] == "-") {
+          ++label_seq_id;
+        }
+      }
+
+      for(auto at: at_list) {
+        // group_PDB
+        if(at.IsHetAtom()) {
+          at_data[0] = ost::io::StarWriterValue::FromString("HETATM");
+        } else {
+          at_data[0] = ost::io::StarWriterValue::FromString("ATOM");
+        }
+        // type_symbol
+        at_data[1] = ost::io::StarWriterValue::FromString(at.GetElement());
+        // label_atom_id
+        at_data[2] = ost::io::StarWriterValue::FromString(at.GetName());
+        // label_comp_id
+        at_data[3] = ost::io::StarWriterValue::FromString(comp_id);
+        // label_asym_id
+        at_data[4] = ost::io::StarWriterValue::FromString(label_asym_id);
+        // label_entity_id
+        at_data[5] = ost::io::StarWriterValue::FromInt(label_entity_id);
+        // label_seq_id
+        if(entity_info.is_poly) {
+          at_data[6] = ost::io::StarWriterValue::FromInt(label_seq_id+1);
+        } else {
+          at_data[6] = ost::io::StarWriterValue::FromString(".");
+        }
+        // label_alt_id
+        at_data[7] = ost::io::StarWriterValue::FromString(".");
+        // Cartn_x
+        at_data[8] = ost::io::StarWriterValue::FromFloat(at.GetPos().GetX(), 3);
+        // Cartn_y
+        at_data[9] = ost::io::StarWriterValue::FromFloat(at.GetPos().GetY(), 3);
+        // Cartn_z
+        at_data[10] = ost::io::StarWriterValue::FromFloat(at.GetPos().GetZ(), 3);
+        // occupancy
+        at_data[11] = ost::io::StarWriterValue::FromFloat(at.GetOccupancy(), 2);
+        // B_iso_or_equiv
+        at_data[12] = ost::io::StarWriterValue::FromFloat(at.GetBFactor(), 2);
+        // auth_seq_id
+        at_data[13] = ost::io::StarWriterValue::FromString(auth_seq_id);
+        // auth_asym_id
+        at_data[14] = ost::io::StarWriterValue::FromString(auth_asym_id);
+        // id
+        at_data[15] = ost::io::StarWriterValue::FromInt(atom_site_ptr->GetN());
+        // pdbx_PDB_ins_code
+        at_data[16] = ost::io::StarWriterValue::FromString(ins_code);
+        // pdbx_PDB_model_num
+        // always 1 for now, value must be updated if MMCifWriter supports
+        // writing of multiple models
+        at_data[17] = ost::io::StarWriterValue::FromInt(1);
+        atom_site_ptr->AddData(at_data);
+      }
+      ++label_seq_id;
+    }
+  }
+
+  void Feed_entity(ost::io::StarWriterLoopPtr entity_ptr,
+                   const std::vector<ost::io::MMCifWriterEntity>& entity_info) {
+    std::vector<ost::io::StarWriterValue> ent_data(2);
+    for(size_t entity_idx = 0; entity_idx < entity_info.size(); ++entity_idx) {
+      ent_data[0] = ost::io::StarWriterValue::FromInt(entity_idx+1);
+      ent_data[1] = ost::io::StarWriterValue::FromString(entity_info[entity_idx].type);
+      entity_ptr->AddData(ent_data);
+    }
+  }
+
+  void Feed_struct_asym(ost::io::StarWriterLoopPtr struct_asym_ptr,
+                        const std::vector<ost::io::MMCifWriterEntity>& entity_info) {
+    std::vector<ost::io::StarWriterValue> asym_data(2);
+    for(size_t entity_idx = 0; entity_idx < entity_info.size(); ++entity_idx) {
+      for(auto asym_id : entity_info[entity_idx].asym_ids) {
+        asym_data[0] = ost::io::StarWriterValue::FromString(asym_id);
+        asym_data[1] = ost::io::StarWriterValue::FromInt(entity_idx+1);
+        struct_asym_ptr->AddData(asym_data);
+      }
+    }
+  }
+
+  void Feed_entity_poly_seq(ost::io::StarWriterLoopPtr entity_poly_seq_ptr,
+                            const std::vector<ost::io::MMCifWriterEntity>& entity_info) {
+    std::vector<ost::io::StarWriterValue> entity_poly_seq_data(4);
+    for(size_t entity_idx = 0; entity_idx < entity_info.size(); ++entity_idx) {
+      if(entity_info[entity_idx].is_poly) {
+        const ost::io::MMCifWriterEntity& ei = entity_info[entity_idx];
+        const std::vector<String>& mon_ids = ei.mon_ids;
+        for(size_t mon_idx = 0; mon_idx < mon_ids.size(); ++mon_idx) {
+          entity_poly_seq_data[0] = ost::io::StarWriterValue::FromInt(entity_idx+1);
+          entity_poly_seq_data[1] = ost::io::StarWriterValue::FromString(mon_ids[mon_idx]);
+          entity_poly_seq_data[2] = ost::io::StarWriterValue::FromInt(mon_idx+1);
+          if(!ei.het.empty() && ei.het.find(mon_idx + 1) != ei.het.end()) {
+            entity_poly_seq_data[3] = ost::io::StarWriterValue::FromString("y");
+          } else {
+            entity_poly_seq_data[3] = ost::io::StarWriterValue::FromString("n");
+          }
+          entity_poly_seq_ptr->AddData(entity_poly_seq_data);
+          if(!ei.het.empty() && ei.het.find(mon_idx + 1) != ei.het.end()) {
+            const std::vector<String>& het_mon_ids = ei.het.at(mon_idx + 1);
+            for(auto mon_id: het_mon_ids) {
+              entity_poly_seq_data[1] = ost::io::StarWriterValue::FromString(mon_id);
+              entity_poly_seq_ptr->AddData(entity_poly_seq_data);
+            }
+          }
+
+        }
+      }
+    }
+  }
+
+  void Feed_entity_poly(ost::io::StarWriterLoopPtr entity_poly_ptr,
+                        const std::vector<ost::io::MMCifWriterEntity>& entity_info) {
+    std::vector<ost::io::StarWriterValue> entity_poly_data(4);
+    for(size_t entity_idx = 0; entity_idx < entity_info.size(); ++entity_idx) {
+      if(entity_info[entity_idx].is_poly) {
+        entity_poly_data[0] = ost::io::StarWriterValue::FromInt(entity_idx+1);
+        entity_poly_data[1] = ost::io::StarWriterValue::FromString(entity_info[entity_idx].poly_type);
+        std::stringstream seq;
+        std::stringstream seq_can;
+        for(size_t idx = 0; idx < entity_info[entity_idx].mon_ids.size(); ++idx) {
+          if(entity_info[entity_idx].seq_olcs[idx] == "-") {
+            // X IS PROBABLY NOT THE RIGHT THING FOR
+            // pdbx_seq_one_letter_code
+            seq << "X";
+          } else {
+            seq << entity_info[entity_idx].seq_olcs[idx];
+          }
+          if(entity_info[entity_idx].seq_can_olcs[idx] == "-") {
+            seq_can << "X";
+          } else {
+            seq_can << entity_info[entity_idx].seq_can_olcs[idx];
+          }
+        }
+        entity_poly_data[2] = ost::io::StarWriterValue::FromString(seq.str());
+        entity_poly_data[3] = ost::io::StarWriterValue::FromString(seq_can.str());
+        entity_poly_ptr->AddData(entity_poly_data);
+      }
+    }
+  }
+
+  void Feed_chem_comp(ost::io::StarWriterLoopPtr chem_comp_ptr,
+                      const std::vector<ost::io::MMCifWriterEntity>& entity_infos,
+                      ost::conop::CompoundLibPtr compound_lib) {
+    std::set<String> unique_compounds;
+    for(auto ent: entity_infos) {
+      unique_compounds.insert(ent.mon_ids.begin(), ent.mon_ids.end());
+      for(auto het_it: ent.het) {
+        unique_compounds.insert(het_it.second.begin(), het_it.second.end());
+      }
+    }
+    std::vector<ost::io::StarWriterValue> comp_data(2);
+    for(auto mon_id: unique_compounds) {
+      comp_data[0] = ost::io::StarWriterValue::FromString(mon_id);
+      ost::conop::CompoundPtr comp = compound_lib->FindCompound(mon_id,
+                                                                ost::conop::Compound::PDB);
+      if(comp) {
+        String type = ChemClassToChemCompType(comp->GetChemClass());
+        comp_data[1] = ost::io::StarWriterValue::FromString(type);
+      } else {
+        String type = ChemClassToChemCompType(ost::mol::ChemClass::UNKNOWN);
+        comp_data[1] = ost::io::StarWriterValue::FromString(type);
+      }
+      chem_comp_ptr->AddData(comp_data);
+    }
+  }
+
+  void Feed_pdbx_entity_branch(ost::io::StarWriterLoopPtr pdbx_entity_branch_ptr,
+                               const std::vector<ost::io::MMCifWriterEntity>& entity_infos) {
+    std::vector<ost::io::StarWriterValue> branch_data(2);
+    for(size_t i = 0; i < entity_infos.size(); ++i) {
+      if(entity_infos[i].type == "branched") {
+        branch_data[0] = ost::io::StarWriterValue::FromInt(i+1);
+        branch_data[1] = ost::io::StarWriterValue::FromString(entity_infos[i].branch_type);
+        pdbx_entity_branch_ptr->AddData(branch_data);
+      }
+    }
+  }
+
+  // template to allow ost::mol::ResidueHandleList and ost::mol::ResidueViewList
+  template<class T>
+  void ProcessEntmmCIFify(const std::vector<T>& res_lists,
+                          ost::conop::CompoundLibPtr compound_lib,
+                          std::vector<ost::io::MMCifWriterEntity>& entity_info,
+                          ost::io::StarWriterLoopPtr atom_site,
+                          ost::io::StarWriterLoopPtr pdbx_poly_seq_scheme) {
+
+    // don't allow any predefined entity
+    if(!entity_info.empty()) {
+      throw ost::io::IOException("Cannot provide MMCifWriterEntities if ent "
+                                 "is not mmcif_conform");
+    }
+
+    ChainNameGenerator chain_name_gen;
+
+    std::set<String> unique_compounds;
+    for(auto res_list: res_lists) {
+      for(auto res: res_list) {
+        unique_compounds.insert(res.GetName());
+      }
+    }
+    std::map<String, ost::mol::ChemClass> chem_class_mapping;
+    for(auto mon_id: unique_compounds) {
+      ost::conop::CompoundPtr comp = compound_lib->FindCompound(mon_id,
+                                                                ost::conop::Compound::PDB);
+      if(comp) {
+        chem_class_mapping[mon_id] = comp->GetChemClass();
+      } else {
+        chem_class_mapping[mon_id] = ost::mol::ChemClass(ost::mol::ChemClass::UNKNOWN);
+      }
+    }
+
+    for(auto res_list: res_lists) {
+
+      T L_chain;
+      T D_chain;
+      T P_chain;
+      T R_chain;
+      T S_chain;
+      T Z_chain;
+      T W_chain;
+
+      std::vector<ost::mol::ChemClass> chem_classes;
+      chem_classes.reserve(res_list.size());
+      for(auto res: res_list) {
+        chem_classes.push_back(chem_class_mapping[res.GetName()]);
+      }
+
+      // first scan only concerning peptides...
+      // Avoid mix of both in same chain: L-peptide linking, D-peptide linking
+      // But we still want to know that in advance as we assign non chiral
+      // peptides to either of those 
+      bool has_l_peptide_linking = false;
+      bool has_d_peptide_linking = false;
+      for(auto chem_class: chem_classes) {
+        if(chem_class == ost::mol::ChemClass::D_PEPTIDE_LINKING) {
+          if(has_l_peptide_linking) {
+            throw ost::io::IOException("Cannot write mmCIF when same chain "
+                                       "contains D- and L-peptides");
+          }
+          has_d_peptide_linking = true;
+        }
+        if(chem_class == ost::mol::ChemClass::L_PEPTIDE_LINKING) {
+          if(has_d_peptide_linking) {
+            throw ost::io::IOException("Cannot write mmCIF when same chain "
+                                       "contains D- and L-peptides");
+          }
+          has_l_peptide_linking = true;
+        }        
+      }
+
+      for(size_t i = 0; i < res_list.size(); ++i) {
+        if(chem_classes[i].IsPeptideLinking()) {
+          if(has_l_peptide_linking) {
+            L_chain.push_back(res_list[i]);
+          } else if(has_d_peptide_linking) {
+            D_chain.push_back(res_list[i]);
+          } else {
+            P_chain.push_back(res_list[i]);
+          }
+        } else if(chem_classes[i] == ost::mol::ChemClass::RNA_LINKING) {
+          R_chain.push_back(res_list[i]);
+        } else if(chem_classes[i] == ost::mol::ChemClass::DNA_LINKING) {
+          S_chain.push_back(res_list[i]);
+        } else if(chem_classes[i] == ost::mol::ChemClass::L_SACCHARIDE) {
+          Z_chain.push_back(res_list[i]);
+        } else if(chem_classes[i] == ost::mol::ChemClass::D_SACCHARIDE) {
+          Z_chain.push_back(res_list[i]);
+        } else if(chem_classes[i] == ost::mol::ChemClass::SACCHARIDE) {
+          Z_chain.push_back(res_list[i]);
+        } else if(chem_classes[i] == ost::mol::ChemClass::WATER) {
+          W_chain.push_back(res_list[i]);
+        } else if(chem_classes[i] == ost::mol::ChemClass::NON_POLYMER ||
+                  chem_classes[i] == ost::mol::ChemClass::UNKNOWN) {
+          // already process non-poly and unknown
+          String type = "non-polymer";
+          String poly_type = "";
+          String branch_type = "";
+          T tmp;
+          tmp.push_back(res_list[i]);
+          String chain_name = chain_name_gen.Get();
+          int entity_id = SetupEntity(chain_name,
+                                      type,
+                                      poly_type,
+                                      branch_type,
+                                      tmp,
+                                      false,
+                                      entity_info);
+          Feed_atom_site(atom_site, chain_name, entity_id+1, entity_info[entity_id],
+                         tmp);
+        } else {
+          // this should not happen...
+          std::stringstream ss;
+          ss << "Unsupported chem class (" << res_list[i].GetChemClass();
+          ss << ") for residue "<< res_list[i];
+          throw ost::io::IOException(ss.str());
+        }
+      }
+      // process poly chains
+      T* poly_chains[5] = {&L_chain, &D_chain, &P_chain, &R_chain, &S_chain};
+      String poly_types[5] = {"polypeptide(L)", "polypeptide(D)",
+                              "polypeptide(L)", "polyribonucleotide",
+                              "polydeoxyribonucleotide"};
+
+      for(int i = 0; i < 5; ++i) {
+        if(!poly_chains[i]->empty()) {
+          String type = "polymer";
+          String poly_type = poly_types[i];
+          if(poly_chains[i]->size() <= 2) {
+            // must have length of at least 3 to be polymer
+            type = "non-polymer";
+            poly_type = "";
+          }
+          String branch_type = "";
+          String chain_name = chain_name_gen.Get();
+          int entity_id = SetupEntity(chain_name,
+                                      type,
+                                      poly_type,
+                                      branch_type,
+                                      *poly_chains[i],
+                                      false,
+                                      entity_info);
+          Feed_atom_site(atom_site, chain_name, entity_id+1, entity_info[entity_id],
+                         *poly_chains[i]);
+          // still check whether we're dealing with poly here, we could have a
+          // lonely amino acid that ends up as non-poly and doesn't need
+          // pdbx_poly_seq_scheme
+          if(entity_info[entity_id].is_poly) {
+            Feed_pdbx_poly_seq_scheme(pdbx_poly_seq_scheme, chain_name,
+                                      entity_id+1, entity_info[entity_id], *poly_chains[i]);
+          }
+        }
+      }
+
+      // process water chain
+      if(!W_chain.empty()) {
+        String type = "water";
+        String poly_type = "";
+        String branch_type = "";
+        String chain_name = chain_name_gen.Get();
+        int entity_id = SetupEntity(chain_name,
+                                    type,
+                                    poly_type,
+                                    branch_type,
+                                    W_chain,
+                                    false,
+                                    entity_info);
+        Feed_atom_site(atom_site, chain_name, entity_id+1, entity_info[entity_id],
+                       W_chain);
+      }
+      // process sugar chain
+      if(!Z_chain.empty()) {
+        String type = "branched";
+        String poly_type = "";
+        String branch_type = "oligosaccharide";
+        if(Z_chain.size() == 1) {
+          // not really branched if the poor little Zueckerli is alone...
+          type = "non-polymer"; 
+          branch_type = "";
+        }
+
+        String chain_name = chain_name_gen.Get();
+        int entity_id = SetupEntity(chain_name,
+                                    type,
+                                    poly_type,
+                                    branch_type,
+                                    Z_chain,
+                                    false,
+                                    entity_info);
+        Feed_atom_site(atom_site, chain_name, entity_id+1, entity_info[entity_id],
+                       Z_chain);
+      }
+    }
+  }
+
+  void ProcessEntmmCIFify(const ost::mol::EntityHandle& ent,
+                          ost::conop::CompoundLibPtr compound_lib,
+                          std::vector<ost::io::MMCifWriterEntity>& entity_info,
+                          ost::io::StarWriterLoopPtr atom_site,
+                          ost::io::StarWriterLoopPtr pdbx_poly_seq_scheme) {
+    std::vector<ost::mol::ResidueHandleList> res_lists;
+    ost::mol::ChainHandleList chain_list = ent.GetChainList();
+    for(auto ch: chain_list) {
+      res_lists.push_back(ch.GetResidueList());
+    }
+    ProcessEntmmCIFify(res_lists, compound_lib, entity_info,
+                       atom_site, pdbx_poly_seq_scheme);
+  }
+
+  void ProcessEntmmCIFify(const ost::mol::EntityView& ent,
+                          ost::conop::CompoundLibPtr compound_lib,
+                          std::vector<ost::io::MMCifWriterEntity>& entity_info,
+                          ost::io::StarWriterLoopPtr atom_site,
+                          ost::io::StarWriterLoopPtr pdbx_poly_seq_scheme) {
+    std::vector<ost::mol::ResidueViewList> res_lists;
+    ost::mol::ChainViewList chain_list = ent.GetChainList();
+    for(auto ch: chain_list) {
+      res_lists.push_back(ch.GetResidueList());
+    }
+    ProcessEntmmCIFify(res_lists, compound_lib, entity_info,
+                       atom_site, pdbx_poly_seq_scheme);
+  }
+
+  template <class T>
+  void ProcessEntmmCIF(const T& ent,
+                       ost::conop::CompoundLibPtr compound_lib,
+                       std::vector<ost::io::MMCifWriterEntity>& entity_info,
+                       ost::io::StarWriterLoopPtr atom_site,
+                       ost::io::StarWriterLoopPtr pdbx_poly_seq_scheme) {
+
+    std::map<String, int> preassigned_polymer_chains;
+    if(!entity_info.empty()) {
+      // The following must be fulfilled
+      // - Only allow MMCifWriterEntity of type polymer
+      // - All chains in ent that are of type polymer must be assigned
+      //   to exactly one of these entity_info objects and must match the SEQRES
+      //   (MMCifWriterEntity::mon_ids)
+      // - All chain names that are assigned to entity_info must be valid chains
+      //   in ent
+      for(auto ei: entity_info) {
+        if(ei.type != "polymer") {
+          std::stringstream ss;
+          ss << "All predefined MMCifWriterEntity objects must be of type ";
+          ss << "\"polymer\", got \"" << ei.type << "\"";
+          throw ost::io::IOException(ss.str());
+        }
+      }
+      auto chain_list = ent.GetChainList();
+      for(auto ch: chain_list) {
+        if(ost::mol::EntityTypeFromChainType(ch.GetType()) == "polymer") {
+          String cname = ch.GetName();
+          int entity_idx = 0;
+          for(auto ei: entity_info) {
+            for(auto ai: ei.asym_ids) {
+              if(cname == ai) {
+                if(preassigned_polymer_chains.find(cname) !=
+                   preassigned_polymer_chains.end()) {
+                  // already assigned
+                  std::stringstream ss;
+                  ss << "Found multiple MMCifWriterEntity assignments for ";
+                  ss << "chain \"" << cname << "\"";
+                  throw ost::io::IOException(ss.str());
+                }
+                auto res_list = ch.GetResidueList();
+                if(!MatchEntityResnum(res_list, ei, 0.0)) {
+                  std::stringstream ss;
+                  ss << "Cannot match pre-assigned chain \"" << cname;
+                  ss << "\" to respective entity";
+                  throw ost::io::IOException(ss.str());
+                }
+                preassigned_polymer_chains[cname] = entity_idx;
+              }
+            }
+            ++entity_idx;
+          }
+          if(preassigned_polymer_chains.find(cname) ==
+             preassigned_polymer_chains.end()) {
+            std::stringstream ss;
+            ss << "If MMCifWriterEntity is provided, all polymer chains must ";
+            ss << "assigned. No assignment for chain \"" << cname << "\"";
+            throw ost::io::IOException(ss.str());
+          }
+        }
+      }
+      for(auto ei: entity_info) {
+        for(auto ai: ei.asym_ids) {
+          auto chain = ent.FindChain(ai);
+          if(!chain.IsValid()) {
+            std::stringstream ss;
+            ss << "Chain \"" << ai << "\" has been assigned to ";
+            ss << "MMCifWriterEntity. But provided OpenStrucure entity has ";
+            ss << "no such chain"<<std::endl;
+            throw ost::io::IOException(ss.str());
+          }
+        }
+      }
+    }
+
+    auto chain_list = ent.GetChainList();
+    for(auto chain: chain_list) {
+      String cname = chain.GetName();
+      if(preassigned_polymer_chains.find(cname) !=
+         preassigned_polymer_chains.end()) {
+        auto res_list = chain.GetResidueList();
+        int entity_id = preassigned_polymer_chains[cname];
+        AddAsymResnum(cname, res_list, entity_info[entity_id], true);
+        Feed_atom_site(atom_site, cname, entity_id+1, entity_info[entity_id], res_list);
+        Feed_pdbx_poly_seq_scheme(pdbx_poly_seq_scheme, cname, entity_id+1,
+                                  entity_info[entity_id], res_list);
+      } else {
+        // do automated matching
+        auto res_list = chain.GetResidueList();
+        int entity_id = SetupEntity(cname,
+                                    chain.GetType(),
+                                    res_list,
+                                    true,
+                                    entity_info);
+        Feed_atom_site(atom_site, cname, entity_id+1, entity_info[entity_id],
+                       res_list);
+        if(entity_info[entity_id].is_poly) {
+          Feed_pdbx_poly_seq_scheme(pdbx_poly_seq_scheme, cname,
+                                    entity_id+1, entity_info[entity_id], res_list);
+        }
+      }
+    }
+  }
+
+  // template to allow ost::mol::EntityHandle and ost::mol::EntityView
+  template<class T>
+  void ProcessEnt(const T& ent,
+                  ost::conop::CompoundLibPtr compound_lib,
+                  bool mmcif_conform,
+                  std::vector<ost::io::MMCifWriterEntity>& entity_info,
+                  ost::io::StarWriterLoopPtr atom_site,
+                  ost::io::StarWriterLoopPtr pdbx_poly_seq_scheme) {
+
+    
+
+    if(mmcif_conform) {
+      ProcessEntmmCIF(ent, compound_lib, entity_info, atom_site,
+                      pdbx_poly_seq_scheme);
+    } else {
+      ProcessEntmmCIFify(ent, compound_lib, entity_info, atom_site,
+                         pdbx_poly_seq_scheme);
+    }
+  }
+
+  void ProcessUnknowns(std::vector<ost::io::MMCifWriterEntity>& entity_infos) {
+
+    for(size_t entity_idx = 0; entity_idx < entity_infos.size(); ++entity_idx) {
+      if(entity_infos[entity_idx].is_poly) {
+        // scan for "-" in mon_ids
+        for(size_t mon_id_idx = 0;
+            mon_id_idx < entity_infos[entity_idx].mon_ids.size(); ++mon_id_idx) {
+
+          if(entity_infos[entity_idx].mon_ids[mon_id_idx] == "-") {
+
+            if(entity_infos[entity_idx].poly_type == "polypeptide(D)" ||
+               entity_infos[entity_idx].poly_type == "polypeptide(L)" ||
+               entity_infos[entity_idx].poly_type == "cyclic-pseudo-peptide" ||
+               entity_infos[entity_idx].poly_type == "peptide nucleic acid") {
+              entity_infos[entity_idx].mon_ids[mon_id_idx] = "UNK"; 
+              entity_infos[entity_idx].seq_olcs[mon_id_idx] = "(UNK)"; 
+              entity_infos[entity_idx].seq_can_olcs[mon_id_idx] = "X";
+            }
+
+            else if(entity_infos[entity_idx].poly_type == "polydeoxyribonucleotide") {
+              entity_infos[entity_idx].mon_ids[mon_id_idx] = "DN"; 
+              entity_infos[entity_idx].seq_olcs[mon_id_idx] = "(DN)"; 
+              entity_infos[entity_idx].seq_can_olcs[mon_id_idx] = "N";
+            }
+
+            else if(entity_infos[entity_idx].poly_type == "polyribonucleotide" ||
+               entity_infos[entity_idx].poly_type == "polydeoxyribonucleotide/polyribonucleotide hybrid") {
+              entity_infos[entity_idx].mon_ids[mon_id_idx] = "N"; 
+              entity_infos[entity_idx].seq_olcs[mon_id_idx] = "N"; 
+              entity_infos[entity_idx].seq_can_olcs[mon_id_idx] = "N";
+            }
+
+            else {
+              std::stringstream ss;
+              ss << "Gaps are not supported for polymer chains of type ";
+              ss << entity_infos[entity_idx].poly_type;
+              throw ost::io::IOException(ss.str());
+            }
+          } 
+        }
+      }
+    }
+  }
+
+} // ns
+
+namespace ost { namespace io {
+
+MMCifWriterEntity MMCifWriterEntity::FromPolymer(const String& entity_poly_type,
+                                                 const std::vector<String>& mon_ids,
+                                                 conop::CompoundLibPtr compound_lib) {
+  CheckValidEntityPolyType(entity_poly_type);
+  MMCifWriterEntity ent;
+  ent.type = "polymer";
+  ent.is_poly = true;
+  ent.poly_type = entity_poly_type;
+  ent.branch_type = "";
+  ent.mon_ids = mon_ids;
+  for(auto mon_id: mon_ids) {
+    ent.seq_olcs.push_back(MonIDToOLC(mon_id));
+    if(ent.seq_olcs.back().size() == 1) {
+      ent.seq_can_olcs.push_back(ent.seq_olcs.back());
+    } else {
+      char olc = '?';
+      ost::conop::CompoundPtr compound = 
+      compound_lib->FindCompound(mon_id, ost::conop::Compound::PDB);
+      if(compound) {
+        olc = compound->GetOneLetterCode();
+      }
+      if(olc < 'A' || olc > 'Z') {
+        ent.seq_can_olcs.push_back("(" + mon_id + ")");  
+      } else {
+        ent.seq_can_olcs.push_back(String(1, olc));
+      }
+    }
+  }
+  return ent;
+}
+
+int MMCifWriterEntity::GetAsymIdx(const String& asym_id) const {
+  for(size_t i = 0; i < asym_ids.size(); ++i) {
+    if(asym_ids[i] == asym_id) {
+      return i;
+    }
+  }
+  std::stringstream ss;
+  ss << "Tried to find asym id " << asym_id << "in entity that has only ";
+  ss << "the following asym ids: ";
+  for(auto i: asym_ids) {
+    ss << i << ", ";
+  }
+  String err = ss.str();
+  err = err.substr(0, err.size()-2); // remove last ", "
+  throw ost::io::IOException(err);  
+}
+
+void MMCifWriter::SetStructure(const ost::mol::EntityHandle& ent,
+                               conop::CompoundLibPtr compound_lib,
+                               bool mmcif_conform,
+                               const std::vector<MMCifWriterEntity>& entity_info) {
+  this->Setup();
+  entity_info_ = entity_info;
+  ProcessEnt(ent, compound_lib, mmcif_conform, entity_info_,
+             atom_site_, pdbx_poly_seq_scheme_);
+  this->Finalize(compound_lib);
+}
+
+void MMCifWriter::SetStructure(const ost::mol::EntityView& ent,
+                               conop::CompoundLibPtr compound_lib,
+                               bool mmcif_conform,
+                               const std::vector<MMCifWriterEntity>& entity_info) {
+  this->Setup();
+  entity_info_ = entity_info;
+  ProcessEnt(ent, compound_lib, mmcif_conform, entity_info_,
+             atom_site_, pdbx_poly_seq_scheme_);
+  this->Finalize(compound_lib);
+}
+
+void MMCifWriter::Setup() {
+  if(structure_set_) {
+    throw ost::io::IOException("SetStructure can be called only once on a "
+                               "given MMCifWriter instance");
+  }
+
+  atom_type_ = Setup_atom_type_ptr();
+  atom_site_ = Setup_atom_site_ptr();
+  pdbx_poly_seq_scheme_ = Setup_pdbx_poly_seq_scheme_ptr();
+  entity_ = Setup_entity_ptr();
+  struct_asym_ = Setup_struct_asym_ptr();
+  entity_poly_ = Setup_entity_poly_ptr();
+  entity_poly_seq_ = Setup_entity_poly_seq_ptr();
+  chem_comp_ = Setup_chem_comp_ptr();
+  pdbx_entity_branch_ = Setup_pdbx_entity_branch_ptr();
+}
+
+void MMCifWriter::Finalize(ost::conop::CompoundLibPtr compound_lib) {
+  // depending on the strategy (mmcif_conform), there might be gaps in the
+  // entities mon_ids/ seq_olcs/ seq_can_olcs
+  // The following function adds valid stuff depending on chain type
+  // (e.g. UNK if we're having a peptide linking chain)
+  ProcessUnknowns(entity_info_);
+
+  Feed_entity(entity_, entity_info_);
+  Feed_struct_asym(struct_asym_, entity_info_);
+  Feed_entity_poly(entity_poly_, entity_info_);
+  Feed_entity_poly_seq(entity_poly_seq_, entity_info_);
+  Feed_chem_comp(chem_comp_, entity_info_, compound_lib);
+  Feed_atom_type(atom_type_, atom_site_);
+  Feed_pdbx_entity_branch(pdbx_entity_branch_, entity_info_);
+
+  // finalize
+  this->Push(entity_);
+  this->Push(entity_poly_);
+  this->Push(entity_poly_seq_);
+  this->Push(chem_comp_);
+  this->Push(struct_asym_);
+  this->Push(pdbx_entity_branch_);
+  this->Push(atom_type_);
+  this->Push(atom_site_);
+  this->Push(pdbx_poly_seq_scheme_);
+
+  structure_set_ = true;
+}
+
+}} // ns
diff --git a/modules/io/src/mol/mmcif_writer.hh b/modules/io/src/mol/mmcif_writer.hh
new file mode 100644
index 0000000000000000000000000000000000000000..edfd50b7f65c51e14988278ea93ed82dcc312031
--- /dev/null
+++ b/modules/io/src/mol/mmcif_writer.hh
@@ -0,0 +1,139 @@
+//------------------------------------------------------------------------------
+// This file is part of the OpenStructure project <www.openstructure.org>
+//
+// Copyright (C) 2008-2024 by the OpenStructure authors
+//
+// This library is free software; you can redistribute it and/or modify it under
+// the terms of the GNU Lesser General Public License as published by the Free
+// Software Foundation; either version 3.0 of the License, or (at your option)
+// any later version.
+// This library is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+// FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
+// details.
+//
+// You should have received a copy of the GNU Lesser General Public License
+// along with this library; if not, write to the Free Software Foundation, Inc.,
+// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
+//------------------------------------------------------------------------------
+#ifndef OST_IO_MMCIF_WRITER_HH
+#define OST_IO_MMCIF_WRITER_HH
+
+#include <fstream>
+
+#include <ost/mol/entity_handle.hh>
+#include <ost/conop/compound_lib.hh>
+
+#include <ost/io/mol/mmcif_info.hh>
+#include <ost/io/mol/io_profile.hh>
+#include <ost/io/mol/star_writer.hh>
+
+namespace ost { namespace io {
+
+
+struct MMCifWriterEntity {
+
+  MMCifWriterEntity() { }
+
+  static MMCifWriterEntity FromPolymer(const String& entity_poly_type,
+                                       const std::vector<String>& mon_ids,
+                                       conop::CompoundLibPtr compound_lib);
+
+  int GetAsymIdx(const String& asym_id) const;
+
+  void AddHet(int rnum, const String& mon_id) {
+    het[rnum].push_back(mon_id);
+  }
+
+  bool operator==(const MMCifWriterEntity& rhs) const {
+       return (type == rhs.type)
+           && (poly_type == rhs.poly_type)
+           && (branch_type == rhs.branch_type)
+           && (asym_ids == rhs.asym_ids)
+           && (is_poly == rhs.is_poly)
+           && (mon_ids == rhs.mon_ids)
+           && (seq_olcs == rhs.seq_olcs)
+           && (seq_can_olcs == rhs.seq_can_olcs)
+           && (asym_alns == rhs.asym_alns);
+  }
+
+  bool operator!=(const MMCifWriterEntity& rhs) const {
+    return !(*this == rhs);
+  }
+
+  // _entity.type
+  String type;
+
+  // _entity_poly.type
+  String poly_type;  
+
+  // __pdbx_entity_branch.type
+  String branch_type;
+
+  // Names of chains in AU that are assigned to this entity
+  std::vector<String> asym_ids;
+
+  // in principle type == "polymer"
+  bool is_poly;
+
+  // SEQRES... kind of... internally we're not working on one letter codes
+  // etc. but on full compound names. Only one element if is_poly is false.
+  std::vector<String> mon_ids;
+
+  // The respective strings for pdbx_seq_one_letter_code
+  // Irrelevant if is_poly is false.
+  std::vector<String> seq_olcs;
+
+  // same for pdbx_seq_one_letter_code_can
+  // Irrelevant if is_poly is false.
+  std::vector<String> seq_can_olcs;
+
+  // One alignment to mon_ids for each element in asym_ids, i.e. SEQRES-ATOMSEQ
+  // alignment. Contains "-" for residues that are missing in ATOMSEQ.
+  // irrelevant if is_poly is false. The assumption is that aligned residues
+  // exactly match with the respective position in mon_ids.
+  std::map<String, std::vector<String> > asym_alns; 
+
+  // heterogeneities
+  std::map<int, std::vector<String> > het;
+};
+
+class DLLEXPORT_OST_IO MMCifWriter : public StarWriter {
+public:
+
+  MMCifWriter(): structure_set_(false) { }
+
+  virtual ~MMCifWriter() { }
+
+  void SetStructure(const ost::mol::EntityHandle& ent, conop::CompoundLibPtr compound_lib,
+                    bool mmcif_conform=true,
+                    const std::vector<MMCifWriterEntity>& entity_info=std::vector<MMCifWriterEntity>());
+
+  void SetStructure(const ost::mol::EntityView& ent, conop::CompoundLibPtr compound_lib,
+                    bool mmcif_conform=true,
+                    const std::vector<MMCifWriterEntity>& entity_info=std::vector<MMCifWriterEntity>());
+
+  const std::vector<MMCifWriterEntity>& GetEntities() const { return entity_info_; }
+  
+private:
+
+  void Setup();
+
+  void Finalize(ost::conop::CompoundLibPtr compound_lib);
+
+  std::vector<MMCifWriterEntity> entity_info_;
+  StarWriterLoopPtr atom_type_;
+  StarWriterLoopPtr atom_site_;
+  StarWriterLoopPtr pdbx_poly_seq_scheme_;
+  StarWriterLoopPtr entity_;
+  StarWriterLoopPtr struct_asym_;
+  StarWriterLoopPtr entity_poly_;
+  StarWriterLoopPtr entity_poly_seq_;
+  StarWriterLoopPtr chem_comp_;
+  StarWriterLoopPtr pdbx_entity_branch_;
+  bool structure_set_;
+};
+
+}} // ns
+
+#endif
diff --git a/modules/io/src/mol/omf.cc b/modules/io/src/mol/omf.cc
index 3b687d5cd26bbd08328caf5d31d469d29ffbecaf..ae87b6b72dc489bf3fff3c27b9f59d9c531bb524 100644
--- a/modules/io/src/mol/omf.cc
+++ b/modules/io/src/mol/omf.cc
@@ -2044,7 +2044,7 @@ namespace{
     if(name.size() > std::numeric_limits<uint8_t>::max()) {
       std::stringstream ss;
       ss << "Max name size that can be dumped is ";
-      ss << std::numeric_limits<uint8_t>::max << ". ";
+      ss << std::numeric_limits<uint8_t>::max() << ". ";
       ss << "got: "<<name<<std::endl;
       throw ost::Error(ss.str());
     }
@@ -5398,7 +5398,7 @@ void OMF::FromStream(std::istream& stream) {
   if(version < 3) {
     std::stringstream ss;
     ss << "Old OMF versions are deprecated. Can only load versions >= 3, ";
-    ss << "got "<<version;
+    ss << "got "<< static_cast<int>(version);
     throw ost::Error(ss.str());
   }
 
diff --git a/modules/io/src/mol/pdb_reader.cc b/modules/io/src/mol/pdb_reader.cc
index ee9cb18eddbb85499e54f4f8636c229e24748f3e..78b6bec4d63e7917647ea2d09027343e3c05e545 100644
--- a/modules/io/src/mol/pdb_reader.cc
+++ b/modules/io/src/mol/pdb_reader.cc
@@ -92,7 +92,9 @@ void PDBReader::Init(const boost::filesystem::path& loc)
     in_.push(boost::iostreams::gzip_decompressor());
   }
   in_.push(instream_);
-  if(!infile_) throw IOException("could not open "+loc.string());
+  if(!infile_) throw IOException("[Errno " + std::to_string(errno) + "] " +
+                     std::string(strerror(errno)) +
+                     ": '" + loc.string() + "'");
   line_num_=0;
   if(boost::iequals(boost::filesystem::extension(loc), ".pqr")) {
     is_pqr_=true;
@@ -195,7 +197,7 @@ void PDBReader::ParseCompndEntry (const StringRef& line, int line_num)
   } 
       //currently only these are parsed
   if (!(key.str()=="MOL_ID")&&!(key.str()=="CHAIN")){
-    LOG_INFO("reading COMPND record on line " << line_num<< "is not supported");
+    LOG_INFO("reading COMPND record on line " << line_num<< " is not supported");
     if (data_continues_) {
       skip_next_=true;
     } else {
diff --git a/modules/io/src/mol/pdb_writer.cc b/modules/io/src/mol/pdb_writer.cc
index d4461402c725d3c9db93f1f2a1e85fc3521486e7..265a8a024d705a0e14f6d94acdad54245537fd1a 100644
--- a/modules/io/src/mol/pdb_writer.cc
+++ b/modules/io/src/mol/pdb_writer.cc
@@ -407,7 +407,9 @@ PDBWriter::PDBWriter(const String& filename, const IOProfile& profile):
   is_pqr_(false), profile_(profile), filename_(filename)
 {
   if (!outfile_.is_open()) {
-    throw IOException("Failed to open: " + filename);
+    throw IOException("[Errno " + std::to_string(errno) + "] " +
+                      std::string(strerror(errno)) +
+                      ": '" + filename + "'");
   }
   if (boost::iequals(".pqr", boost::filesystem::extension(filename))) {
     is_pqr_=true;
diff --git a/modules/io/src/mol/sdf_reader.cc b/modules/io/src/mol/sdf_reader.cc
index 660a9dcb5be68494a7d5944ced083d857f945f8c..76c7091a297ab99fc422f7bc075e89e98cecb5fb 100644
--- a/modules/io/src/mol/sdf_reader.cc
+++ b/modules/io/src/mol/sdf_reader.cc
@@ -124,7 +124,9 @@ void SDFReader::ClearState(const boost::filesystem::path& loc)
     in_.push(boost::iostreams::gzip_decompressor());
   }
   in_.push(instream_);
-  if(!infile_) throw IOException("could not open "+loc.string());
+  if(!infile_) throw IOException("[Errno " + std::to_string(errno) + "] " +
+                     std::string(strerror(errno)) +
+                     ": '" + loc.string() + "'");
   curr_chain_=mol::ChainHandle();
   curr_residue_=mol::ResidueHandle();
   chain_count_=0;
diff --git a/modules/io/src/mol/sdf_writer.cc b/modules/io/src/mol/sdf_writer.cc
index c0241211ab8c2ecf0421b2487dcfb4ae19bb518e..e9fd0ded4ca1fb85a9a6fd0ea1db3c7a041d0ad4 100644
--- a/modules/io/src/mol/sdf_writer.cc
+++ b/modules/io/src/mol/sdf_writer.cc
@@ -171,28 +171,48 @@ namespace {
 }
 
 SDFWriter::SDFWriter(std::ostream& ostream)
-  : outfile_(), ostr_(ostream), counter_(0), atom_indices_() {
+  : outfile_(), ostr_(ostream), counter_(0), atom_indices_(), filename_("") {
 }
 
 SDFWriter::SDFWriter(const String& filename)
-  : outfile_(filename.c_str()), ostr_(outfile_), counter_(0), atom_indices_() {
+  : outfile_(filename.c_str()), ostr_(outfile_), counter_(0), atom_indices_(),
+   filename_(filename){
 }
 
 SDFWriter::SDFWriter(const boost::filesystem::path& filename): 
   outfile_(BFPathToString(filename).c_str()),
-  ostr_(outfile_), counter_(0), atom_indices_() {}
+  ostr_(outfile_), counter_(0), atom_indices_(), filename_("") {}
 
 void SDFWriter::Write(const mol::EntityView& ent) {
   if (!ostr_) {
-    throw IOException("Can't write SDF file. Bad output stream");
+    if (!filename_.empty()) {
+      throw IOException("[Errno " + std::to_string(errno) + "] " +
+                        std::string(strerror(errno)) +
+                        ": '" + filename_ + "'");
+    }
+    else {
+      throw IOException("[Errno " + std::to_string(errno) + "] " +
+                        std::string(strerror(errno)) +
+                        ": <stream>");
+    }
   }
+
   mol::EntityView non_const_view = ent;
   non_const_view.Apply(*this);
 }
 
 void SDFWriter::Write(const mol::EntityHandle& ent) {
   if (!ostr_) {
-    throw IOException("Can't write SDF file. Bad output stream");
+    if (!filename_.empty()) {
+      throw IOException("[Errno " + std::to_string(errno) + "] " +
+                        std::string(strerror(errno)) +
+                        ": '" + filename_ + "'");
+    }
+    else {
+      throw IOException("[Errno " + std::to_string(errno) + "] " +
+                        std::string(strerror(errno)) +
+                        ": <stream>");
+    }
   }
   mol::EntityView non_const_view = ent.CreateFullView();
   non_const_view.Apply(*this);
diff --git a/modules/io/src/mol/sdf_writer.hh b/modules/io/src/mol/sdf_writer.hh
index 8ca166d97b50c7d635ed285ccf11b0840ff97a71..929be1d35af55acbce598eba578f91647ae79548 100644
--- a/modules/io/src/mol/sdf_writer.hh
+++ b/modules/io/src/mol/sdf_writer.hh
@@ -54,6 +54,7 @@ private:
   std::ostream&      ostr_;
   int                counter_;
   std::map<long,int> atom_indices_;
+  String             filename_;
 };
 
 }}
diff --git a/modules/io/src/mol/star_parser.cc b/modules/io/src/mol/star_parser.cc
index da9c087c6f1df5cdf97d5c2132924e25d657515f..c16bc24831c4b1ab5128e7606544f0100a1b470b 100644
--- a/modules/io/src/mol/star_parser.cc
+++ b/modules/io/src/mol/star_parser.cc
@@ -1,7 +1,7 @@
 //------------------------------------------------------------------------------
 // This file is part of the OpenStructure project <www.openstructure.org>
 //
-// Copyright (C) 2008-2020 by the OpenStructure authors
+// Copyright (C) 2008-2024 by the OpenStructure authors
 //
 // This library is free software; you can redistribute it and/or modify it under
 // the terms of the GNU Lesser General Public License as published by the Free
@@ -257,7 +257,7 @@ void StarParser::ParseLoop()
   StarLoopDesc header;
   this->ConsumeLine();
   while (this->GetLine(line)) {
-    StringRef tline=line.rtrim();
+    StringRef tline=line.trim();
     if (tline.empty()) {
       this->ConsumeLine();
       continue;
@@ -301,22 +301,29 @@ void StarParser::ParseLoop()
       this->ConsumeLine();
       continue;
     }
-    switch (tline[0]) {
-      case '#':
-        this->ConsumeLine();
-        break;
-      case ';':
+    /*
+      To deal with lines starting with whitespaces, move parsing multi-line
+      values out of the switch..case construct. Multi-line values starting
+      with ';' must not have leading whitespace(s).
+    */
+    if ( tline[0]==';') {
         if (process_rows) {
           tmp_values.push_back(String());
           this->ParseMultilineValue(tmp_values.back());
           if (tmp_values.size()==header.GetSize()) {
             this->CallOnDataRow(header, tmp_values);
             tmp_values.clear();
-          }          
+          }
         } else {
           String s;
           this->ParseMultilineValue(s, true);
         }
+        continue;
+    }
+    tline=tline.ltrim();
+    switch (tline[0]) {
+      case '#':
+        this->ConsumeLine();
         break;
       case '_':
         return;
@@ -342,7 +349,7 @@ void StarParser::ParseLoop()
         }
         this->ConsumeLine();
         break;
-    }    
+    }
   }
   if (process_rows) {
     this->OnEndLoop();    
@@ -476,6 +483,20 @@ void StarParser::ParseData()
       this->ConsumeLine();
       continue;
     }
+
+    /*
+      To deal with lines starting with whitespaces, move parsing multi-line
+      values out of the switch..case construct. Multi-line values starting
+      with ';' must not have leading whitespace(s).
+    */
+    if (tline[0]==';') {
+        if (skip) {
+          String s;
+          this->ParseMultilineValue(s, true);
+        }
+        continue;
+    }
+    tline=tline.ltrim();
     switch (tline[0]) {
       case '_':
         if (skip) {
@@ -490,12 +511,6 @@ void StarParser::ParseData()
           this->OnEndData();
           return;
         }
-      case ';':
-        if (skip) {
-          String s;
-          this->ParseMultilineValue(s, true);
-        }
-        break;
       case 'l':
         if (tline==StringRef("loop_", 5)) {
           this->ParseEndDataItemRow();
@@ -534,14 +549,14 @@ void StarParser::ParseGlobal()
 void StarParser::Parse()
 {
   if (!file_open_) {
-    throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
-                                             "Failed to open file '" +
-                                             filename_ + "'!"));
+    throw IOException("[Errno " + std::to_string(errno) + "] " +
+                     std::string(strerror(errno)) +
+                     ": '" + filename_ + "'");
   }
   StringRef line;
   std::stringstream ss;
   while (this->GetLine(line)) {
-    StringRef tline=line.rtrim();
+    StringRef tline=line.trim();
     if (tline.empty()) {
       this->ConsumeLine();
       continue;
diff --git a/modules/io/src/mol/star_writer.cc b/modules/io/src/mol/star_writer.cc
new file mode 100644
index 0000000000000000000000000000000000000000..73ff08f9460c14db311a149cdc240ce19ffcd6b1
--- /dev/null
+++ b/modules/io/src/mol/star_writer.cc
@@ -0,0 +1,59 @@
+//------------------------------------------------------------------------------
+// This file is part of the OpenStructure project <www.openstructure.org>
+//
+// Copyright (C) 2008-2023 by the OpenStructure authors
+//
+// This library is free software; you can redistribute it and/or modify it under
+// the terms of the GNU Lesser General Public License as published by the Free
+// Software Foundation; either version 3.0 of the License, or (at your option)
+// any later version.
+// This library is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+// FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
+// details.
+//
+// You should have received a copy of the GNU Lesser General Public License
+// along with this library; if not, write to the Free Software Foundation, Inc.,
+// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
+//------------------------------------------------------------------------------
+
+#include <boost/iostreams/filter/gzip.hpp>
+#include <boost/algorithm/string/predicate.hpp>
+#include <boost/filesystem.hpp>
+
+#include <ost/io/mol/star_writer.hh>
+
+namespace ost{ namespace io{
+
+void StarWriter::Write(const String& data_name, std::ostream& stream) {
+  if(!stream) {
+      throw IOException("[Errno " + std::to_string(errno) + "] " +
+                        std::string(strerror(errno)) +
+                        ": <stream>");
+  }
+  // write data header
+  stream << "data_" << data_name << std::endl;
+  // write StarWriterObjects
+  for(auto star_obj : categories_to_write_) {
+    star_obj->ToStream(stream);
+    stream << String("#") << std::endl;
+  }
+}
+
+
+void StarWriter::Write(const String& data_name, const String& filename) {
+  std::ofstream fstream(filename.c_str());
+  if (!fstream) {
+      throw IOException("[Errno " + std::to_string(errno) + "] " +
+                        std::string(strerror(errno)) +
+                        ": '" + filename + "'");
+  }
+  boost::iostreams::filtering_stream<boost::iostreams::output> stream;
+  if (boost::iequals(".gz", boost::filesystem::extension(filename))) {
+    stream.push(boost::iostreams::gzip_compressor());
+  }
+  stream.push(fstream);
+  this->Write(data_name, stream);
+}
+
+}} // ns
diff --git a/modules/io/src/mol/star_writer.hh b/modules/io/src/mol/star_writer.hh
new file mode 100644
index 0000000000000000000000000000000000000000..53923e957bbea13eb0f20d450c30984f98d78bea
--- /dev/null
+++ b/modules/io/src/mol/star_writer.hh
@@ -0,0 +1,349 @@
+//------------------------------------------------------------------------------
+// This file is part of the OpenStructure project <www.openstructure.org>
+//
+// Copyright (C) 2008-2023 by the OpenStructure authors
+//
+// This library is free software; you can redistribute it and/or modify it under
+// the terms of the GNU Lesser General Public License as published by the Free
+// Software Foundation; either version 3.0 of the License, or (at your option)
+// any later version.
+// This library is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+// FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
+// details.
+//
+// You should have received a copy of the GNU Lesser General Public License
+// along with this library; if not, write to the Free Software Foundation, Inc.,
+// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
+//------------------------------------------------------------------------------
+#ifndef OST_IO_STAR_WRITER_HH
+#define OST_IO_STAR_WRITER_HH
+
+#include <map>
+#include <fstream>
+#include <boost/iostreams/filtering_stream.hpp>
+#include <boost/iostreams/filter/gzip.hpp>
+#include <boost/shared_ptr.hpp>
+#include <ost/string_ref.hh>
+#include <ost/io/io_exception.hh>
+
+namespace{
+  // float to string with specified number of decimals
+  void fts(Real f, int decimals, String& s) {
+    char data[20];
+    size_t len;
+    switch(decimals){
+      case 0:
+        len = std::snprintf(data, sizeof(data), "%.0f", f);
+        break;
+      case 1:
+        len = std::snprintf(data, sizeof(data), "%.1f", f);
+        break;
+      case 2:
+        len = std::snprintf(data, sizeof(data), "%.2f", f);
+        break;
+      case 3:
+        len = std::snprintf(data, sizeof(data), "%.3f", f);
+        break;
+      case 4:
+        len = std::snprintf(data, sizeof(data), "%.4f", f);
+        break;
+      case 5:
+        len = std::snprintf(data, sizeof(data), "%.5f", f);
+        break;
+      case 6:
+        len = std::snprintf(data, sizeof(data), "%.6f", f);
+        break;
+      default:
+        throw ost::io::IOException("Max decimals in float conversion: 6");
+    }
+  
+    if(len < 0 || len > 20) {
+      throw ost::io::IOException("float conversion failed");
+    }
+    s.assign(data, len);
+  }
+}
+
+namespace ost { namespace io {
+
+class StarWriterObject;
+class StarWriterValue;
+class StarWriterDataItem;
+class StarWriterLoopDesc;
+class StarWriterLoop;
+typedef boost::shared_ptr<StarWriterObject> StarWriterObjectPtr;
+typedef boost::shared_ptr<StarWriterValue> StarWriterValuePtr;
+typedef boost::shared_ptr<StarWriterDataItem> StarWriterDataItemPtr;
+typedef boost::shared_ptr<StarWriterLoopDesc> StarWriterLoopDescPtr;
+typedef boost::shared_ptr<StarWriterLoop> StarWriterLoopPtr;
+
+
+class DLLEXPORT_OST_IO StarWriterObject {
+public:
+  virtual ~StarWriterObject() { }
+  virtual void ToStream(std::ostream& s) = 0;
+};
+
+
+class DLLEXPORT_OST_IO StarWriterValue{
+public:
+
+  StarWriterValue() { }
+
+  static StarWriterValue FromInt(int int_value) {
+    StarWriterValue value;
+    value.value_ = std::to_string(int_value);
+    return value;
+  } 
+  static StarWriterValue FromFloat(Real float_value, int decimals) {
+    StarWriterValue value;
+    fts(float_value, decimals, value.value_);
+    return value;  
+  }
+  static StarWriterValue FromString(const String& string_value) {
+    StarWriterValue value;
+   
+    if(string_value == "") {
+      value.value_ = "?";
+    } else {
+      // string requires quotes if any of the following is True
+      // information from https://www.iucr.org/resources/cif/spec/version1.1/cifsyntax
+      // * space in string
+      // * any string that starts with any of the following strings
+      //   * _
+      //   * #
+      //   * $
+      //   * '
+      //   * "
+      //   * [
+      //   * ]
+      //   * ;
+      //   * data_ (case insensitive)
+      //   * save_ (case insensitive)
+      // * any string that is equal to any of the following reserved words 
+      //   * loop_ (case insensitive)
+      //   * stop_ (case insensitive)
+      //   * global_ (case insensitive)
+      bool needs_quotes = false;
+
+      // space in string
+      for(char c: string_value) {
+        if(isspace(c)) {
+          needs_quotes = true;
+          break;
+        }
+      }
+
+      // any string that starts with any of the special single characters
+      if(!needs_quotes) {
+        switch(string_value[0]) {
+          case '_': {
+            needs_quotes = true;
+            break;
+          }
+          case '#': {
+            needs_quotes = true;
+            break;
+          }
+          case '$': {
+            needs_quotes = true;
+            break;
+          }
+          case '\'': {
+            needs_quotes = true;
+            break;
+          }
+          case '\"': {
+            needs_quotes = true;
+            break;
+          }
+          case '[': {
+            needs_quotes = true;
+            break;
+          }
+          case ']': {
+            needs_quotes = true;
+            break;
+          }
+          case ';': {
+            needs_quotes = true;
+            break;
+          }
+        }
+      }
+
+      // any string that starts with any of the special multi character thingies
+      if(!needs_quotes && string_value.size() >= 5 && string_value[4] == '_') {
+        // need to do case insensitive checking
+        if((string_value[0] == 'd' || string_value[0] == 'D') &&
+           (string_value[1] == 'a' || string_value[1] == 'A') &&
+           (string_value[2] == 't' || string_value[2] == 'T') &&
+           (string_value[3] == 'a' || string_value[3] == 'A')) {
+            needs_quotes = true;
+        }
+        if((string_value[0] == 's' || string_value[0] == 'S') &&
+           (string_value[1] == 'a' || string_value[1] == 'A') &&
+           (string_value[2] == 'v' || string_value[2] == 'V') &&
+           (string_value[3] == 'e' || string_value[3] == 'E')) {
+            needs_quotes = true;
+        }
+      }
+
+      // any string that is exactly one of the reserved words
+      if(!needs_quotes && string_value.size() == 5 && string_value[4] == '_') {
+        // need to do case insensitive checking
+        if((string_value[0] == 'l' || string_value[0] == 'L') &&
+           (string_value[1] == 'o' || string_value[1] == 'O') &&
+           (string_value[2] == 'o' || string_value[2] == 'O') &&
+           (string_value[3] == 'p' || string_value[3] == 'P')) {
+            needs_quotes = true;
+        }
+        if((string_value[0] == 's' || string_value[0] == 'S') &&
+           (string_value[1] == 't' || string_value[1] == 'T') &&
+           (string_value[2] == 'o' || string_value[2] == 'O') &&
+           (string_value[3] == 'p' || string_value[3] == 'P')) {
+            needs_quotes = true;
+        }
+      }
+
+      if(!needs_quotes && string_value.size() == 7 && string_value[6] == '_') {
+        // need to do case insensitive checking
+        if((string_value[0] == 'g' || string_value[0] == 'G') &&
+           (string_value[1] == 'l' || string_value[1] == 'L') &&
+           (string_value[2] == 'o' || string_value[2] == 'O') &&
+           (string_value[3] == 'b' || string_value[3] == 'B') &&
+           (string_value[4] == 'a' || string_value[4] == 'A') &&
+           (string_value[5] == 'l' || string_value[5] == 'L')) {
+            needs_quotes = true;
+        }
+      }
+
+      if(needs_quotes) {
+        value.value_ = "\"" + string_value + "\"";
+      } else {
+        value.value_ = string_value;
+      }
+    }
+    return value;
+  }
+  const String& GetValue() const { return value_; }
+private:
+  String value_;
+};
+
+
+class DLLEXPORT_OST_IO StarWriterDataItem : public StarWriterObject {
+public:
+  StarWriterDataItem(const String& category, const String& attribute, 
+                     const StarWriterValue& value): category_(category),
+                                                    attribute_(attribute),
+                                                    value_(value) { }
+  virtual void ToStream(std::ostream& s) {
+    s << category_ << '.' << attribute_ << ' ' << value_.GetValue() << std::endl;
+  }
+  const String& GetCategory() const { return category_; }
+  const String& GetAttribute() const { return attribute_; }
+  const StarWriterValue& GetValue() const { return value_; }
+private:
+  String category_;
+  String attribute_;
+  StarWriterValue value_;
+};
+
+
+class DLLEXPORT_OST_IO StarWriterLoopDesc : public StarWriterObject {
+public:
+  StarWriterLoopDesc(const String& category): category_(category) { }
+  
+  int GetIndex(const String& attribute) const {
+    std::map<String, int>::const_iterator i=index_map_.find(attribute);
+    return i==index_map_.end() ? -1 : i->second;
+  }
+
+  void Add(const String& attribute) {
+    index_map_.insert(std::make_pair(attribute, index_map_.size()));
+  }
+
+  size_t GetSize() const  {
+    return index_map_.size();
+  }
+
+  virtual void ToStream(std::ostream& s) {
+    std::vector<std::pair<int, String> > tmp;
+    for(auto it = index_map_.begin(); it != index_map_.end(); ++it) {
+      tmp.push_back(std::make_pair(it->second, it->first));
+    }
+    std::sort(tmp.begin(), tmp.end());
+    for(auto it = tmp.begin(); it != tmp.end(); ++it) {
+      s << category_ << "." << it->second << std::endl;
+    }
+  }
+
+  const String& GetCategory() const { return category_; }
+private:
+  String                category_;
+  std::map<String, int> index_map_;
+};
+
+
+class DLLEXPORT_OST_IO StarWriterLoop: public StarWriterObject {
+public:
+
+  StarWriterLoop(const StarWriterLoopDesc& desc): desc_(desc) { }
+
+  const StarWriterLoopDesc& GetDesc() { return desc_; }
+
+  void AddData(const std::vector<StarWriterValue>& data) {
+    if(data.size() != desc_.GetSize()) {
+      throw ost::io::IOException("Invalid data size when adding to StarLoop");
+    }
+    data_.insert(data_.end(), data.begin(), data.end());
+  }
+
+  const std::vector<StarWriterValue>& GetData() { return data_; }
+
+  int GetN() {
+    return data_.size() / desc_.GetSize();
+  }
+
+  virtual void ToStream(std::ostream& s) {
+    if(data_.empty()) {
+      return; // skip loop, including header
+    }
+    s << "loop_" << std::endl;
+    desc_.ToStream(s);
+    int desc_size = desc_.GetSize();
+    for(size_t i = 0; i < data_.size(); ++i) {
+      s << data_[i].GetValue();
+      if((i+1) % desc_size == 0) {
+        s << std::endl;
+      } else {
+        s << ' ';
+      }
+    }
+  }
+
+private:
+  StarWriterLoopDesc desc_;
+  std::vector<StarWriterValue> data_;
+};
+
+
+class DLLEXPORT_OST_IO StarWriter {
+public:
+  StarWriter() { }
+  virtual ~StarWriter() { }
+
+  void Push(StarWriterObjectPtr obj) { categories_to_write_.push_back(obj); }
+
+  void Write(const String& data_name, const String& filename);
+  void Write(const String& data_name, std::ostream& stream);
+
+private:
+  std::vector<StarWriterObjectPtr> categories_to_write_;
+};
+
+}} // ns
+
+#endif
diff --git a/modules/io/tests/test_io_mmcif.py b/modules/io/tests/test_io_mmcif.py
index a1b21770993e27e37adbd15d258f99e9ce831316..37e9ac6b03cd7bf034f947504473fca74fbbe66f 100644
--- a/modules/io/tests/test_io_mmcif.py
+++ b/modules/io/tests/test_io_mmcif.py
@@ -61,6 +61,7 @@ class TestMMCifInfo(unittest.TestCase):
     i = io.MMCifInfo()
     i.SetMethod('Deep-Fry')
     i.SetResolution(2.0)
+    i.SetEMResolution(3.0)
     i.AddCitation(c)
     s.append('Bar')
     i.AddAuthorsToCitation('ID', s)
@@ -74,6 +75,7 @@ class TestMMCifInfo(unittest.TestCase):
 
     self.assertEqual(i.GetMethod(), 'Deep-Fry')
     self.assertEqual(i.GetResolution(), 2.0)
+    self.assertEqual(i.GetEMResolution(), 3.0)
 
 
   def test_mmcifinfo_biounit(self):
diff --git a/modules/io/tests/test_star_parser.cc b/modules/io/tests/test_star_parser.cc
index c97140079f0b0bb4f569cc8261d941a1fdb31b4a..62f47a6f9df832bc366183fb17931ff6f79346e3 100644
--- a/modules/io/tests/test_star_parser.cc
+++ b/modules/io/tests/test_star_parser.cc
@@ -287,6 +287,19 @@ BOOST_AUTO_TEST_CASE(star_data_item)
   BOOST_TEST_MESSAGE("  done.");
 }
 
+BOOST_AUTO_TEST_CASE(star_ws_data_item)
+{
+  BOOST_TEST_MESSAGE("  Running star_ws_data_item tests...");
+  std::ifstream s("testfiles/ws-data-item.cif");
+  DataItemTestParser star_p(s);
+  BOOST_CHECK_NO_THROW(star_p.Parse());
+  BOOST_CHECK_EQUAL(star_p.s1, "a");
+  BOOST_CHECK_EQUAL(star_p.s2, "a b c");
+  BOOST_CHECK_EQUAL(star_p.s3, "a\n  b\nc");
+  BOOST_CHECK_EQUAL(star_p.s4, "a'b");
+  BOOST_TEST_MESSAGE("  done.");
+}
+
 BOOST_AUTO_TEST_CASE(format_diag_stream)
 {
   BOOST_TEST_MESSAGE("  Running format_diag_stream tests...");
@@ -359,6 +372,21 @@ BOOST_AUTO_TEST_CASE(star_loop)
   BOOST_TEST_MESSAGE("  done.");
 }
 
+BOOST_AUTO_TEST_CASE(star_ws_loop)
+{
+  BOOST_TEST_MESSAGE("  Running star_ws_loop tests...");
+  std::ifstream s("testfiles/ws_loop.cif");
+  LoopTestParser star_p(s);
+  star_p.Parse();
+  BOOST_CHECK_EQUAL(star_p.lines[0][0], "1");
+  BOOST_CHECK_EQUAL(star_p.lines[0][1], "2");
+  BOOST_CHECK_EQUAL(star_p.lines[0][2], "3");
+  BOOST_CHECK_EQUAL(star_p.lines[1][0], "a");
+  BOOST_CHECK_EQUAL(star_p.lines[1][1], "b");
+  BOOST_CHECK_EQUAL(star_p.lines[1][2], "c");
+  BOOST_TEST_MESSAGE("  done.");
+}
+
 BOOST_AUTO_TEST_CASE(star_items_as_row)
 {
   BOOST_TEST_MESSAGE("  Running star_items_as_row tests...");
diff --git a/modules/io/tests/testfiles/ws-data-item.cif b/modules/io/tests/testfiles/ws-data-item.cif
new file mode 100644
index 0000000000000000000000000000000000000000..bbcb357013b8091bc14d576631ef069aed92cd03
--- /dev/null
+++ b/modules/io/tests/testfiles/ws-data-item.cif
@@ -0,0 +1,11 @@
+   # Intentinally comment with whitespaces, should not throw error
+data_data-item
+  _data-item.s1 a
+_data-item.s2 'a b c'
+_data-item.s3
+;
+a
+  b
+c
+;
+_data-item.s4 'a'b'
diff --git a/modules/io/tests/testfiles/ws_loop.cif b/modules/io/tests/testfiles/ws_loop.cif
new file mode 100644
index 0000000000000000000000000000000000000000..61aeabaf9e004ef1c0f75c6e9ab36ee034bf237c
--- /dev/null
+++ b/modules/io/tests/testfiles/ws_loop.cif
@@ -0,0 +1,9 @@
+data_loop
+
+loop_
+   _loop.s1
+   _loop.s2
+   _loop.s3
+  1 2 3
+  # comment with leading whitespaces should be skipped
+  a b c
diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst
index 366b1cb83e8a861740075e6fec0e2e24479bc6b4..6cb57ea40ab42d659b60bf0c95f7cd9b108c24a4 100644
--- a/modules/mol/alg/doc/molalg.rst
+++ b/modules/mol/alg/doc/molalg.rst
@@ -1474,6 +1474,16 @@ from a :class:`ost.io.MMCifInfoBioUnit` or the derived
   is reserved for the original AU chain with identity transform (read: no
   transform) applied. If a certain AU chain only occurs with an actual
   transform applied, numbering starts at 2.
+  
+  .. warning::
+    There is the (rare) possibility that a AU chain that has only identity
+    transform applied is not named 1.<au_cname>.
+    As of january 2024, there are 3 pdb entries (8qn6, 8x1h, 2c0x) where
+    the same AU chain with identity transform occurs several times in the same
+    biounit. This is likely an error in the respective mmCIF files as the
+    resulting chains sit on top of each other. OST just names the FIRST
+    occurence as 1.<au_cname>.
+    
 
   :param asu: The assymetric unit
   :type asu: :class:`ost.mol.EntityHandle`
diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py
index 417cfa58d59b55c1e67be4e3d3b40dd1251f53de..5e90c49dc292c3108524e5c5ce0853f7065dfd18 100644
--- a/modules/mol/alg/pymod/chain_mapping.py
+++ b/modules/mol/alg/pymod/chain_mapping.py
@@ -599,7 +599,7 @@ class ChainMapper:
                  pep_subst_mat = seq.alg.BLOSUM62, pep_gap_open = -11,
                  pep_gap_ext = -1, nuc_subst_mat = seq.alg.NUC44,
                  nuc_gap_open = -4, nuc_gap_ext = -4,
-                 min_pep_length = 10, min_nuc_length = 4,
+                 min_pep_length = 6, min_nuc_length = 4,
                  n_max_naive = 1e8):
 
         # attributes
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index 2a670f694bddb028d860c3222b5e9230cbb42452..b56e2dbe61f98cc0b5b10393c4ed3938198b5cdd 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -86,8 +86,8 @@ class LigandScorer:
     :attr:`~ost.mol.ResidueHandle.is_ligand` property is properly set on all
     the ligand atoms, and only ligand atoms. This is typically the case for
     entities loaded from mmCIF (tested with mmCIF files from the PDB and
-    SWISS-MODEL), but it will most likely not work for most entities loaded
-    from PDB files.
+    SWISS-MODEL). Legacy PDB files must contain `HET` headers (which is usually
+    the case for files downloaded from the PDB but not elsewhere).
 
     The class doesn't perform any cleanup of the provided structures.
     It is up to the caller to ensure that the data is clean and suitable for
@@ -170,19 +170,18 @@ class LigandScorer:
                   entity. Can be instantiated with either a :class:list of
                   :class:`~ost.mol.ResidueHandle`/:class:`ost.mol.ResidueView`
                   or of :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`.
-                  If `None`, ligands will be extracted from the `model` entity,
-                  from chains with :class:`~ost.mol.ChainType`
-                  `CHAINTYPE_NON_POLY` (this is normally set properly in
-                  entities loaded from mmCIF).
+                  If `None`, ligands will be extracted based on the
+                  :attr:`~ost.mol.ResidueHandle.is_ligand` flag (this is
+                  normally set properly in entities loaded from mmCIF).
     :type model_ligands: :class:`list`
     :param target_ligands: Target ligands, as a list of
                   :class:`~ost.mol.ResidueHandle` belonging to the target
                   entity. Can be instantiated either a :class:list of
                   :class:`~ost.mol.ResidueHandle`/:class:`ost.mol.ResidueView`
                   or of :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
-                  containing a single residue each. If `None`, ligands will be
-                  extracted from the `target` entity, from chains with
-                  :class:`~ost.mol.ChainType` `CHAINTYPE_NON_POLY` (this is
+                  containing a single residue each.
+                  If `None`, ligands will be extracted based on the
+                  :attr:`~ost.mol.ResidueHandle.is_ligand` flag (this is
                   normally set properly in entities loaded from mmCIF).
     :type target_ligands: :class:`list`
     :param resnum_alignments: Whether alignments between chemically equivalent
@@ -246,10 +245,14 @@ class LigandScorer:
                         mapping solution space is enumerated to find the
                         the optimum. A heuristic is used otherwise.
     :type n_max_naive: :class:`int`
+    :param max_symmetries: If more than that many isomorphisms exist for
+                       a target-ligand pair, it will be ignored and reported
+                       as unassigned.
+    :type max_symmetries: :class:`int`
     :param unassigned: If True, unassigned model ligands are reported in
                        the output together with assigned ligands, with a score
                        of None, and reason for not being assigned in the
-                       \*_details matrix. Defaults to False.
+                       \\*_details matrix. Defaults to False.
     :type unassigned: :class:`bool`
     """
     def __init__(self, model, target, model_ligands=None, target_ligands=None,
@@ -259,7 +262,7 @@ class LigandScorer:
                  coverage_delta=0.2,
                  radius=4.0, lddt_pli_radius=6.0, lddt_lp_radius=10.0,
                  binding_sites_topn=100000, global_chain_mapping=False,
-                 rmsd_assignment=False, n_max_naive=12,
+                 rmsd_assignment=False, n_max_naive=12, max_symmetries=1e5,
                  custom_mapping=None, unassigned=False):
 
         if isinstance(model, mol.EntityView):
@@ -310,6 +313,7 @@ class LigandScorer:
         self.global_chain_mapping = global_chain_mapping
         self.rmsd_assignment = rmsd_assignment
         self.n_max_naive = n_max_naive
+        self.max_symmetries = max_symmetries
         self.unassigned = unassigned
         self.coverage_delta = coverage_delta
 
@@ -372,21 +376,15 @@ class LigandScorer:
     def _extract_ligands(entity):
         """Extract ligands from entity. Return a list of residues.
 
-        Assumes that ligands are contained in one or more chain with chain type
-        `mol.ChainType.CHAINTYPE_NON_POLY`. This is typically the case
-        for entities loaded from mmCIF (tested with mmCIF files from the PDB
-        and SWISS-MODEL), but it will most likely not work for most entities
-        loaded from PDB files.
-
-        As a deviation from the mmCIF semantics, we allow a chain, set as
-        `CHAINTYPE_NON_POLY`, to contain more than one ligand. This function
-        performs basic checks to ensure that the residues in this chain are
-        not forming polymer bonds (ie peptide/nucleotide ligands) and will
-        raise a RuntimeError if this assumption is broken.
+        Assumes that ligands have the :attr:`~ost.mol.ResidueHandle.is_ligand`
+        flag set. This is typically the case for entities loaded from mmCIF
+        (tested with mmCIF files from the PDB and SWISS-MODEL).
+        Legacy PDB files must contain `HET` headers (which is usually the
+        case for files downloaded from the PDB but not elsewhere).
 
-        Note: This will not extract ligands based on the HET record in the old
-        PDB style, as this is not a reliable indicator and depends on how the
-        entity was loaded.
+        This function performs basic checks to ensure that the residues in this
+        chain are not forming polymer bonds (ie peptide/nucleotide ligands) and
+        will raise a RuntimeError if this assumption is broken.
 
         :param entity: the entity to extract ligands from
         :type entity: :class:`~ost.mol.EntityHandle`
@@ -394,15 +392,13 @@ class LigandScorer:
 
         """
         extracted_ligands = []
-        for chain in entity.chains:
-            if chain.chain_type == mol.ChainType.CHAINTYPE_NON_POLY:
-                for residue in chain.residues:
-                    if mol.InSequence(residue, residue.next):
-                        raise RuntimeError("Connected residues in non polymer "
-                                           "chain %s" % (chain.name))
-                    residue.SetIsLigand(True)  # just in case
-                    extracted_ligands.append(residue)
-                    LogVerbose("Detected residue %s as ligand" % residue)
+        for residue in entity.residues:
+            if residue.is_ligand:
+                if mol.InSequence(residue, residue.next):
+                    raise RuntimeError("Residue %s connected in polymer sequen"
+                                       "ce %s" % (residue.qualified_name))
+                extracted_ligands.append(residue)
+                LogVerbose("Detected residue %s as ligand" % residue)
         return extracted_ligands
 
     @staticmethod
@@ -622,7 +618,7 @@ class LigandScorer:
                 ed.SetResidueNumber(new_res, mol.ResNum(resnum))
         # Add the ligand in chain _
         ligand_chain = ed.InsertChain("_")
-        ligand_res = ed.AppendResidue(ligand_chain, ligand,
+        ligand_res = ed.AppendResidue(ligand_chain, ligand.handle,
                                       deep=True)
         ed.RenameResidue(ligand_res, "LIG")
         ed.SetResidueNumber(ligand_res, mol.ResNum(1))
@@ -670,14 +666,21 @@ class LigandScorer:
                         symmetries = _ComputeSymmetries(
                             model_ligand, target_ligand,
                             substructure_match=self.substructure_match,
-                            by_atom_index=True)
+                            by_atom_index=True,
+                            max_symmetries=self.max_symmetries)
                         LogVerbose("Ligands %s and %s symmetry match" % (
                             str(model_ligand), str(target_ligand)))
                     except NoSymmetryError:
                         # Ligands are different - skip
                         LogVerbose("No symmetry between %s and %s" % (
                             str(model_ligand), str(target_ligand)))
-                        self._assignment_isomorphisms[target_i, model_i] = 0
+                        self._assignment_isomorphisms[target_i, model_i] = 0.
+                        continue
+                    except TooManySymmetriesError:
+                        # Ligands are too symmetrical - skip
+                        LogVerbose("Too many symmetries between %s and %s" % (
+                            str(model_ligand), str(target_ligand)))
+                        self._assignment_isomorphisms[target_i, model_i] = -1.
                         continue
                     except DisconnectedGraphError:
                         # Disconnected graph is handled elsewhere
@@ -686,11 +689,10 @@ class LigandScorer:
                         model_ligand.atoms)
                     coverage = len(symmetries[0][0]) / len(model_ligand.atoms)
                     self._assignment_match_coverage[target_i, model_i] = coverage
-                    self._assignment_isomorphisms[target_i, model_i] = 1
+                    self._assignment_isomorphisms[target_i, model_i] = 1.
 
-                    rmsd = SCRMSD(model_ligand, target_ligand,
-                                  transformation=binding_site.transform,
-                                  substructure_match=self.substructure_match)
+                    rmsd = _SCRMSD_symmetries(symmetries, model_ligand, 
+                        target_ligand, transformation=binding_site.transform)
                     LogDebug("RMSD: %.4f" % rmsd)
 
                     # Save results?
@@ -843,7 +845,7 @@ class LigandScorer:
                 if np.any(alternative_matches):
                     # Get the scores of these matches
                     LogVerbose("Found match with lower coverage but better score")
-                    min_mat1 = np.min(mat1[alternative_matches])
+                    min_mat1 = np.nanmin(mat1[alternative_matches])
                     max_i_trg, max_i_mdl = _get_best_match(min_mat1, min_coverage - coverage_delta)
 
                 # Disable row and column
@@ -875,9 +877,6 @@ class LigandScorer:
             else:
                 return min
 
-
-
-
     @staticmethod
     def _reverse_lddt(lddt):
         """Reverse lDDT means turning it from a number between 0 and 1 to a
@@ -956,7 +955,6 @@ class LigandScorer:
             out_details[mdl_cname][mdl_resnum] = data[
                 trg_idx, mdl_idx]
 
-
         unassigned_trg, unassigned_mdl = self._assign_unassigned(
             assigned_trg, assigned_mdl, [out_main], [out_details], [main_key])
         return out_main, out_details, unassigned_trg, unassigned_mdl
@@ -1362,6 +1360,8 @@ class LigandScorer:
         * `stoichiometry`: there was a possible assignment in the model, but
           the model ligand was already assigned to a different target ligand.
           This indicates different stoichiometries.
+        * `symmetries`: too many symmetries were found (by graph isomorphisms).
+          Increase `max_symmetries`.
 
         Some of these reasons can be overlapping, but a single reason will be
         reported.
@@ -1422,6 +1422,8 @@ class LigandScorer:
         * `stoichiometry`: there was a possible assignment in the target, but
           the model target was already assigned to a different model ligand.
           This indicates different stoichiometries.
+        * `symmetries`: too many symmetries were found (by graph isomorphisms).
+          Increase `max_symmetries`.
 
         Some of these reasons can be overlapping, but a single reason will be
         reported.
@@ -1583,6 +1585,8 @@ class LigandScorer:
                         return_symmetries=False)
                 except (NoSymmetryError, DisconnectedGraphError):
                     assigned = 0.
+                except TooManySymmetriesError:
+                    assigned = -1.
                 else:
                     assigned = 1.
                 self._assignment_isomorphisms[trg_lig_idx,ligand_idx] = assigned
@@ -1601,6 +1605,10 @@ class LigandScorer:
                     return ("stoichiometry",
                             "Ligand was already assigned to an other "
                             "model ligand (different stoichiometry)")
+            elif assigned == -1:
+                # Symmetries / isomorphisms exceeded limit
+                return ("symmetries",
+                        "Too many symmetries were found.")
 
         # Could not be assigned to any ligand - must be different
         if self.substructure_match:
@@ -1653,14 +1661,20 @@ class LigandScorer:
                         return_symmetries=False)
                 except (NoSymmetryError, DisconnectedGraphError):
                     assigned = 0.
+                except TooManySymmetriesError:
+                    assigned = -1.
                 else:
                     assigned = 1.
                 self._assignment_isomorphisms[ligand_idx,model_lig_idx] = assigned
-            if assigned:
+            if assigned == 1:
                 # Could have been assigned but was assigned to a different ligand
                 return ("stoichiometry",
                         "Ligand was already assigned to an other "
                         "target ligand (different stoichiometry)")
+            elif assigned == -1:
+                # Symmetries / isomorphisms exceeded limit
+                return ("symmetries",
+                        "Too many symmetries were found.")
 
         # Could not be assigned to any ligand - must be different
         if self.substructure_match:
@@ -1706,7 +1720,7 @@ def _ResidueToGraph(residue, by_atom_index=False):
 
 
 def SCRMSD(model_ligand, target_ligand, transformation=geom.Mat4(),
-           substructure_match=False):
+           substructure_match=False, max_symmetries=1e6):
     """Calculate symmetry-corrected RMSD.
 
     Binding site superposition must be computed separately and passed as
@@ -1724,14 +1738,28 @@ def SCRMSD(model_ligand, target_ligand, transformation=geom.Mat4(),
     :param substructure_match: Set this to True to allow partial target
                                ligand.
     :type substructure_match: :class:`bool`
+    :param max_symmetries: If more than that many isomorphisms exist, raise
+      a :class:`TooManySymmetriesError`. This can only be assessed by
+      generating at least that many isomorphisms and can take some time.
+    :type max_symmetries: :class:`int`
     :rtype: :class:`float`
     :raises: :class:`NoSymmetryError` when no symmetry can be found,
-             :class:`DisconnectedGraphError` when ligand graph is disconnected.
+             :class:`DisconnectedGraphError` when ligand graph is disconnected,
+             :class:`TooManySymmetriesError` when more than `max_symmetries`
+             isomorphisms are found.
     """
 
     symmetries = _ComputeSymmetries(model_ligand, target_ligand,
                                     substructure_match=substructure_match,
-                                    by_atom_index=True)
+                                    by_atom_index=True,
+                                    max_symmetries=max_symmetries)
+    return _SCRMSD_symmetries(symmetries, model_ligand, target_ligand,
+                              transformation)
+
+
+def _SCRMSD_symmetries(symmetries, model_ligand, target_ligand, 
+                       transformation):
+    """Compute SCRMSD with pre-computed symmetries. Internal. """
 
     best_rmsd = np.inf
     for i, (trg_sym, mdl_sym) in enumerate(symmetries):
@@ -1767,7 +1795,8 @@ def SCRMSD(model_ligand, target_ligand, transformation=geom.Mat4(),
 
 
 def _ComputeSymmetries(model_ligand, target_ligand, substructure_match=False,
-                       by_atom_index=False, return_symmetries=True):
+                       by_atom_index=False, return_symmetries=True,
+                       max_symmetries=1e6):
     """Return a list of symmetries (isomorphisms) of the model onto the target
     residues.
 
@@ -1791,7 +1820,13 @@ def _ComputeSymmetries(model_ligand, target_ligand, substructure_match=False,
                              find out if a mapping exist without the expensive
                              step to find all the mappings.
     :type return_symmetries: :class:`bool`
-    :raises: :class:`NoSymmetryError` when no symmetry can be found.
+    :param max_symmetries: If more than that many isomorphisms exist, raise
+      a :class:`TooManySymmetriesError`. This can only be assessed by
+      generating at least that many isomorphisms and can take some time.
+    :type max_symmetries: :class:`int`
+    :raises: :class:`NoSymmetryError` when no symmetry can be found;
+             :class:`TooManySymmetriesError` when more than `max_symmetries`
+             isomorphisms are found.
 
     """
 
@@ -1814,16 +1849,25 @@ def _ComputeSymmetries(model_ligand, target_ligand, substructure_match=False,
     if gm.is_isomorphic():
         if not return_symmetries:
             return True
-        symmetries = [
-            (list(isomorphism.values()), list(isomorphism.keys()))
-            for isomorphism in gm.isomorphisms_iter()]
+        symmetries = []
+        for i, isomorphism in enumerate(gm.isomorphisms_iter()):
+            if i >= max_symmetries:
+                raise TooManySymmetriesError(
+                    "Too many symmetries between %s and %s" % (
+                        str(model_ligand), str(target_ligand)))
+            symmetries.append((list(isomorphism.values()), list(isomorphism.keys())))
         assert len(symmetries) > 0
         LogDebug("Found %s isomorphic mappings (symmetries)" % len(symmetries))
     elif gm.subgraph_is_isomorphic() and substructure_match:
         if not return_symmetries:
             return True
-        symmetries = [(list(isomorphism.values()), list(isomorphism.keys())) for isomorphism in
-                      gm.subgraph_isomorphisms_iter()]
+        symmetries = []
+        for i, isomorphism in enumerate(gm.subgraph_isomorphisms_iter()):
+            if i >= max_symmetries:
+                raise TooManySymmetriesError(
+                    "Too many symmetries between %s and %s" % (
+                        str(model_ligand), str(target_ligand)))
+            symmetries.append((list(isomorphism.values()), list(isomorphism.keys())))
         assert len(symmetries) > 0
         # Assert that all the atoms in the target are part of the substructure
         assert len(symmetries[0][0]) == len(target_ligand.atoms)
@@ -1841,15 +1885,22 @@ def _ComputeSymmetries(model_ligand, target_ligand, substructure_match=False,
     return symmetries
 
 
-class NoSymmetryError(Exception):
-    """Exception to be raised when no symmetry can be found.
+class NoSymmetryError(ValueError):
+    """Exception raised when no symmetry can be found.
+    """
+    pass
+
+
+class TooManySymmetriesError(ValueError):
+    """Exception raised when too many symmetries are found.
     """
     pass
 
 class DisconnectedGraphError(Exception):
-    """Exception to be raised when the ligand graph is disconnected.
+    """Exception raised when the ligand graph is disconnected.
     """
     pass
 
 
-__all__ = ["LigandScorer", "SCRMSD", "NoSymmetryError", "DisconnectedGraphError"]
+__all__ = ["LigandScorer", "SCRMSD", "NoSymmetryError", 
+           "TooManySymmetriesError", "DisconnectedGraphError"]
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 21ac448c96c7b141dbc7f0735cfac4625d85e06c..0f8e3ee560849f6fb60d60c8a07f663e8a8fe822 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -141,12 +141,33 @@ class Scorer:
                 object into USalign to compute TM-score. Experimental feature
                 with limitations.
     :type oum: :class:`bool`
+    :param min_pep_length: Relevant parameter if short peptides are involved in
+                           scoring. Minimum peptide length for a chain in the
+                           target structure to be considered in chain mapping.
+                           The chain mapping algorithm first performs an all vs.
+                           all pairwise sequence alignment to identify \"equal\"
+                           chains within the target structure. We go for simple
+                           sequence identity there. Short sequences can be
+                           problematic as they may produce high sequence identity
+                           alignments by pure chance.
+    :type min_pep_length: :class:`int`
+    :param min_nuc_length: Relevant parameter if short nucleotides are involved
+                           in scoring. Minimum nucleotide length for a chain in
+                           the target structure to be considered in chain
+                           mapping. The chain mapping algorithm first performs
+                           an all vs. all pairwise sequence alignment to
+                           identify \"equal\" chains within the target
+                           structure. We go for simple sequence identity there.
+                           Short sequences can be problematic as they may
+                           produce high sequence identity alignments by pure
+                           chance.
+    :type min_nuc_length: :class:`int`
     """
     def __init__(self, model, target, resnum_alignments=False,
                  molck_settings = None, cad_score_exec = None,
                  custom_mapping=None, usalign_exec = None,
                  lddt_no_stereochecks=False, n_max_naive=40320,
-                 oum=False):
+                 oum=False, min_pep_length = 6, min_nuc_length = 4):
 
         self._target_orig = target
         self._model_orig = model
@@ -179,11 +200,15 @@ class Scorer:
         for ch in self._model.chains:
             if ch.GetName().strip() == "":
                 raise RuntimeError("Model chains must have valid chain names")
+            if ch.GetName().strip() == "'" or ch.GetName().strip() == '"':
+                raise RuntimeError("Model chains cannot be named with quote signs (' or \"\")")
         
         # catch targets which have empty chain names
         for ch in self._target.chains:
             if ch.GetName().strip() == "":
                 raise RuntimeError("Target chains must have valid chain names")
+            if ch.GetName().strip() == "'" or ch.GetName().strip() == '"':
+                raise RuntimeError("Target chains cannot be named with quote signs (' or \"\")")
 
         if resnum_alignments:
             # In case of resnum_alignments, we have some requirements on 
@@ -227,6 +252,8 @@ class Scorer:
         self.lddt_no_stereochecks = lddt_no_stereochecks
         self.n_max_naive = n_max_naive
         self.oum = oum
+        self.min_pep_length = min_pep_length
+        self.min_nuc_length = min_nuc_length
 
         # lazily evaluated attributes
         self._stereochecked_model = None
@@ -487,7 +514,9 @@ class Scorer:
         if self._chain_mapper is None:
             self._chain_mapper = chain_mapping.ChainMapper(self.target,
                                                            n_max_naive=1e9,
-                                                           resnum_alignments=self.resnum_alignments)
+                                                           resnum_alignments=self.resnum_alignments,
+                                                           min_pep_length=self.min_pep_length,
+                                                           min_nuc_length=self.min_nuc_length)
         return self._chain_mapper
 
     @property
@@ -1339,14 +1368,14 @@ class Scorer:
             cname = ch.GetName()
             s = ''.join([r.one_letter_code for r in ch.residues])
             s = seq.CreateSequence(ch.GetName(), s)
-            s.AttachView(target.Select(f"cname={cname}"))
+            s.AttachView(target.Select(f"cname='{cname}'"))
             trg_seqs[ch.GetName()] = s
         mdl_seqs = dict()
         for ch in model.chains:
             cname = ch.GetName()
             s = ''.join([r.one_letter_code for r in ch.residues])
             s = seq.CreateSequence(cname, s)
-            s.AttachView(model.Select(f"cname={cname}"))
+            s.AttachView(model.Select(f"cname='{cname}'"))
             mdl_seqs[ch.GetName()] = s
 
         alns = list()
@@ -1738,7 +1767,7 @@ class Scorer:
         result = {ch.GetName(): list() for ch in ent.chains}
         for ch in ent.chains:
             cname = ch.GetName()
-            sel = repr_ent.Select(f"(cname={cname} and 8 <> [cname!={cname}])")
+            sel = repr_ent.Select(f"(cname='{cname}' and 8 <> [cname!='{cname}'])")
             result[cname] = [r.GetNumber() for r in sel.residues]
         return result
 
@@ -1805,7 +1834,7 @@ class Scorer:
         # => all residues within 8A of r and within 12A of any other chain
     
         # q1 selects for everything in same chain and within 8A of r_pos
-        q1 = f"(cname={mdl_ch} and 8 <> {{{r_pos[0]},{r_pos[1]},{r_pos[2]}}})"
+        q1 = f"(cname='{mdl_ch}' and 8 <> {{{r_pos[0]},{r_pos[1]},{r_pos[2]}}})"
         # q2 selects for everything within 12A of any other chain
         q2 = f"(12 <> [cname!={mdl_ch}])"
         mdl_patch_one = self.model.CreateEmptyView()
@@ -1818,7 +1847,7 @@ class Scorer:
         # the closest residue to r is identified in any other chain, and the
         # patch is filled with residues that are within 8A of that residue and
         # within 12A of chain from r
-        sel = repr_mdl.Select(f"(cname!={mdl_ch})")
+        sel = repr_mdl.Select(f"(cname!='{mdl_ch}')")
         close_stuff = sel.FindWithin(r_pos, 8)
         min_pos = None
         min_dist = 42.0
@@ -1829,9 +1858,9 @@ class Scorer:
                 min_dist = dist
     
         # q1 selects for everything not in mdl_ch but within 8A of min_pos
-        q1 = f"(cname!={mdl_ch} and 8 <> {{{min_pos[0]},{min_pos[1]},{min_pos[2]}}})"
+        q1 = f"(cname!='{mdl_ch}' and 8 <> {{{min_pos[0]},{min_pos[1]},{min_pos[2]}}})"
         # q2 selects for everything within 12A of mdl_ch
-        q2 = f"(12 <> [cname={mdl_ch}])"
+        q2 = f"(12 <> [cname='{mdl_ch}'])"
         mdl_patch_two = self.model.CreateEmptyView()
         sel = repr_mdl.Select(" and ".join([q1, q2]))
         for r in sel.residues:
@@ -2082,8 +2111,8 @@ class Scorer:
             for ref_ch, mdl_ch in zip(ref_group, mdl_group):
                 if ref_ch is not None and mdl_ch is not None:
                     aln = ref_mdl_alns[(ref_ch, mdl_ch)]
-                    trg_view = chain_mapper.target.Select(f"cname={ref_ch}")
-                    mdl_view = mdl.Select(f"cname={mdl_ch}")
+                    trg_view = chain_mapper.target.Select(f"cname='{ref_ch}'")
+                    mdl_view = mdl.Select(f"cname='{mdl_ch}'")
                     aln.AttachView(0, trg_view)
                     aln.AttachView(1, mdl_view)
                     alns[(ref_ch, mdl_ch)] = aln
diff --git a/modules/mol/alg/src/biounit.cc b/modules/mol/alg/src/biounit.cc
index 74efb52994ba41c3246641859b00128b85c79ba3..e5fd1644f680b884c84cfb582a19ff05f52b576d 100644
--- a/modules/mol/alg/src/biounit.cc
+++ b/modules/mol/alg/src/biounit.cc
@@ -265,7 +265,6 @@ ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
     // process all transformations
     for(uint t_idx = 0; t_idx < transforms[chain_intvl].size(); ++t_idx) {
       const geom::Mat4& m = transforms[chain_intvl][t_idx];
-
       // check if m is identity matrix => no transformation applied
       bool is_identity = true;
       geom::Mat4 identity_matrix = geom::Mat4::Identity();
@@ -285,16 +284,18 @@ ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
         String au_cname = au_chains[chain_intvl][c_idx];
 
         std::stringstream bu_cname_ss;
-        if(is_identity) {
-          if(au_chain_copies.find(au_cname) != au_chain_copies.end()) {
-            std::stringstream err;
-            err<<"Try to insert copy of AU chain "<<au_cname<<" with identity ";
-            err<<"transform, i.e. copy the raw coordinates. This has already ";
-            err<<"been done for this AU chain and there can only be one.";
-            throw ost::Error(err.str());
-          }
+        if(is_identity && au_chain_copies.find(au_cname) == au_chain_copies.end()) {
           bu_cname_ss << "1." << au_cname; // 1.<au_cname> reserved for AU chain
                                            // without transformation
+                                           // at least the first of it...
+                                           // as of January 2024, there were 3
+                                           // entries (8qn6, 8x1h, 2c0x) where
+                                           // the identity transform is applied
+                                           // more than once on the same AU
+                                           // chain, effectively leading to
+                                           // chains sitting on top of each
+                                           // other... But hey, bullshit in,
+                                           // bullshit out
           au_chain_copies.insert(au_cname);
         } else {
           if(chain_counter.find(au_cname) == chain_counter.end()) {
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index b4051f27ec1b81dd0fa11927972a0a8c27a20e51..84abfb48c0f5d9946c4b9ac16245f218c613c72d 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -43,6 +43,13 @@ def _LoadEntity(filename):
 
 class TestLigandScoring(unittest.TestCase):
 
+    def setUp(self):
+        # Silence expected warnings about ignoring of ligands in binding site
+        ost.PushVerbosityLevel(ost.LogLevel.Error)
+
+    def tearDown(self):
+        ost.PopVerbosityLevel()
+
     def test_extract_ligands_mmCIF(self):
         """Test that we can extract ligands from mmCIF files.
         """
@@ -56,6 +63,19 @@ class TestLigandScoring(unittest.TestCase):
         self.assertEqual(len([r for r in sc.target.residues if r.is_ligand]), 7)
         self.assertEqual(len([r for r in sc.model.residues if r.is_ligand]), 1)
 
+    def test_extract_ligands_PDB(self):
+        """Test that we can extract ligands from PDB files containing HET records.
+        """
+        trg = _LoadPDB("1R8Q.pdb")
+        mdl = _LoadMMCIF("P84080_model_02.cif.gz")
+
+        sc = LigandScorer(mdl, trg, None, None)
+
+        self.assertEqual(len(sc.target_ligands),  7)
+        self.assertEqual(len(sc.model_ligands), 1)
+        self.assertEqual(len([r for r in sc.target.residues if r.is_ligand]), 7)
+        self.assertEqual(len([r for r in sc.model.residues if r.is_ligand]), 1)
+
     def test_init_given_ligands(self):
         """Test that we can instantiate the scorer with ligands contained in
         the target and model entity and given in a list.
@@ -655,6 +675,29 @@ class TestLigandScoring(unittest.TestCase):
         self.assertAlmostEqual(sc.rmsd['00001_'][1], 6.13006878, 4)
 
 
+    def test_skip_too_many_symmetries(self):
+        """
+        Test behaviour of max_symmetries.
+        """
+        trg = _LoadMMCIF("1r8q.cif.gz")
+        mdl = _LoadMMCIF("P84080_model_02.cif.gz")
+
+        # Pass entity views
+        trg_lig = [trg.Select("cname=F")]
+        mdl_lig = [mdl.Select("rname=G3D")]
+
+        # G3D has 72 isomorphic mappings to itself.
+        # Limit to 10 to raise
+        symmetries = ligand_scoring._ComputeSymmetries(mdl_lig[0], trg_lig[0], max_symmetries=100)
+        assert len(symmetries) == 72
+        with self.assertRaises(TooManySymmetriesError):
+            ligand_scoring._ComputeSymmetries(mdl_lig[0], trg_lig[0], max_symmetries=10)
+
+        # Check the unassignment
+        sc = LigandScorer(mdl, trg, mdl_lig, trg_lig, max_symmetries=10)
+        assert "L_2" not in sc.rmsd
+        sc.unassigned_model_ligands["L_2"][1] == "symmetries"
+        sc.unassigned_target_ligands["F"][1] == "symmetries"
 
 
 if __name__ == "__main__":
diff --git a/modules/mol/alg/tests/testfiles/1R8Q.pdb b/modules/mol/alg/tests/testfiles/1R8Q.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..b44ea9a8357eeebfa361249c406a976399b69de1
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/1R8Q.pdb
@@ -0,0 +1,7521 @@
+HEADER    PROTEIN TRANSPORT/EXCHANGE FACTOR       28-OCT-03   1R8Q              
+TITLE     FULL-LENGTH ARF1-GDP-MG IN COMPLEX WITH BREFELDIN A AND A SEC7 DOMAIN 
+COMPND    MOL_ID: 1;                                                            
+COMPND   2 MOLECULE: ADP-RIBOSYLATION FACTOR 1;                                 
+COMPND   3 CHAIN: A, B;                                                         
+COMPND   4 ENGINEERED: YES;                                                     
+COMPND   5 MOL_ID: 2;                                                           
+COMPND   6 MOLECULE: ARNO;                                                      
+COMPND   7 CHAIN: E, F;                                                         
+COMPND   8 FRAGMENT: SEC7 DOMAIN (RESIDUES 50-252);                             
+COMPND   9 SYNONYM: ARF NUCLEOTIDE-BINDING SITE OPENER, CYTOHESIN 2, ARF        
+COMPND  10 EXCHANGE FACTOR;                                                     
+COMPND  11 ENGINEERED: YES;                                                     
+COMPND  12 MUTATION: YES                                                        
+SOURCE    MOL_ID: 1;                                                            
+SOURCE   2 ORGANISM_SCIENTIFIC: BOS TAURUS;                                     
+SOURCE   3 ORGANISM_COMMON: CATTLE;                                             
+SOURCE   4 ORGANISM_TAXID: 9913;                                                
+SOURCE   5 GENE: ARF1;                                                          
+SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
+SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
+SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 GOLD;                                 
+SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
+SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET11A;                                   
+SOURCE  11 MOL_ID: 2;                                                           
+SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
+SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
+SOURCE  14 ORGANISM_TAXID: 9606;                                                
+SOURCE  15 GENE: PSCD2, ARNO;                                                   
+SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
+SOURCE  17 EXPRESSION_SYSTEM_TAXID: 562;                                        
+SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21 GOLD;                                 
+SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
+SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PET11D                                    
+KEYWDS    PROTEIN TRANSPORT/EXCHANGE FACTOR, PROTEIN TRANSPORT-EXCHANGE FACTOR  
+KEYWDS   2 COMPLEX                                                              
+EXPDTA    X-RAY DIFFRACTION                                                     
+AUTHOR    L.RENAULT,B.GUIBERT,J.CHERFILS                                        
+REVDAT   5   27-OCT-21 1R8Q    1       REMARK SEQADV LINK                       
+REVDAT   4   11-OCT-17 1R8Q    1       REMARK                                   
+REVDAT   3   13-JUL-11 1R8Q    1       VERSN                                    
+REVDAT   2   24-FEB-09 1R8Q    1       VERSN                                    
+REVDAT   1   20-JAN-04 1R8Q    0                                                
+JRNL        AUTH   L.RENAULT,B.GUIBERT,J.CHERFILS                               
+JRNL        TITL   STRUCTURAL SNAPSHOTS OF THE MECHANISM AND INHIBITION OF A    
+JRNL        TITL 2 GUANINE NUCLEOTIDE EXCHANGE FACTOR                           
+JRNL        REF    NATURE                        V. 426   525 2003              
+JRNL        REFN                   ISSN 0028-0836                               
+JRNL        PMID   14654833                                                     
+JRNL        DOI    10.1038/NATURE02197                                          
+REMARK   2                                                                      
+REMARK   2 RESOLUTION.    1.86 ANGSTROMS.                                       
+REMARK   3                                                                      
+REMARK   3 REFINEMENT.                                                          
+REMARK   3   PROGRAM     : REFMAC 5.1.24                                        
+REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
+REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
+REMARK   3                                                                      
+REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
+REMARK   3                                                                      
+REMARK   3  DATA USED IN REFINEMENT.                                            
+REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.86                           
+REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.88                          
+REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
+REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.3                           
+REMARK   3   NUMBER OF REFLECTIONS             : 71213                          
+REMARK   3                                                                      
+REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
+REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
+REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
+REMARK   3   R VALUE     (WORKING + TEST SET) : 0.181                           
+REMARK   3   R VALUE            (WORKING SET) : 0.179                           
+REMARK   3   FREE R VALUE                     : 0.220                           
+REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.900                           
+REMARK   3   FREE R VALUE TEST SET COUNT      : 3692                            
+REMARK   3                                                                      
+REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
+REMARK   3   TOTAL NUMBER OF BINS USED           : 47                           
+REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.86                         
+REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.88                         
+REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2040                         
+REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
+REMARK   3   BIN R VALUE           (WORKING SET) : 0.2330                       
+REMARK   3   BIN FREE R VALUE SET COUNT          : 91                           
+REMARK   3   BIN FREE R VALUE                    : 0.2890                       
+REMARK   3                                                                      
+REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
+REMARK   3   PROTEIN ATOMS            : 6011                                    
+REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
+REMARK   3   HETEROGEN ATOMS          : 107                                     
+REMARK   3   SOLVENT ATOMS            : 345                                     
+REMARK   3                                                                      
+REMARK   3  B VALUES.                                                           
+REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
+REMARK   3   FROM WILSON PLOT           (A**2) : 27.28                          
+REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.19                          
+REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
+REMARK   3    B11 (A**2) : 0.44000                                              
+REMARK   3    B22 (A**2) : -0.59000                                             
+REMARK   3    B33 (A**2) : 0.15000                                              
+REMARK   3    B12 (A**2) : 0.00000                                              
+REMARK   3    B13 (A**2) : 0.00000                                              
+REMARK   3    B23 (A**2) : 0.00000                                              
+REMARK   3                                                                      
+REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
+REMARK   3   ESU BASED ON R VALUE                            (A): 0.129         
+REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.127         
+REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.083         
+REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.756         
+REMARK   3                                                                      
+REMARK   3 CORRELATION COEFFICIENTS.                                            
+REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.960                         
+REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.943                         
+REMARK   3                                                                      
+REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
+REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  6255 ; 0.026 ; 0.022       
+REMARK   3   BOND LENGTHS OTHERS               (A):  5631 ; 0.004 ; 0.020       
+REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  8452 ; 1.971 ; 1.978       
+REMARK   3   BOND ANGLES OTHERS          (DEGREES): 13080 ; 0.994 ; 3.000       
+REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   739 ; 6.391 ; 5.000       
+REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):  NULL ;  NULL ;  NULL       
+REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  NULL ;  NULL ;  NULL       
+REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):  NULL ;  NULL ;  NULL       
+REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   933 ; 0.135 ; 0.200       
+REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  6870 ; 0.012 ; 0.020       
+REMARK   3   GENERAL PLANES OTHERS             (A):  1277 ; 0.011 ; 0.020       
+REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1384 ; 0.231 ; 0.200       
+REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  6665 ; 0.260 ; 0.200       
+REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
+REMARK   3   NON-BONDED TORSION OTHERS         (A):  3597 ; 0.090 ; 0.200       
+REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   303 ; 0.169 ; 0.200       
+REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
+REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):     8 ; 0.201 ; 0.200       
+REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
+REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    22 ; 0.186 ; 0.200       
+REMARK   3   SYMMETRY VDW OTHERS               (A):    55 ; 0.292 ; 0.200       
+REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    14 ; 0.251 ; 0.200       
+REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
+REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
+REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
+REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  3687 ; 1.409 ; 1.500       
+REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
+REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  5934 ; 2.483 ; 2.000       
+REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
+REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  2568 ; 3.539 ; 3.000       
+REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
+REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  2518 ; 5.667 ; 4.500       
+REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
+REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
+REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
+REMARK   3                                                                      
+REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
+REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
+REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
+REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
+REMARK   3                                                                      
+REMARK   3  NCS RESTRAINTS STATISTICS                                           
+REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
+REMARK   3                                                                      
+REMARK   3  TLS DETAILS                                                         
+REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
+REMARK   3                                                                      
+REMARK   3   TLS GROUP : 1                                                      
+REMARK   3    NUMBER OF COMPONENTS GROUP : 2                                    
+REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
+REMARK   3    RESIDUE RANGE :   A     2        A   180                          
+REMARK   3    RESIDUE RANGE :   A   401        A   402                          
+REMARK   3    ORIGIN FOR THE GROUP (A):   3.0860  20.5566  35.9361              
+REMARK   3    T TENSOR                                                          
+REMARK   3      T11:   0.0939 T22:   0.1705                                     
+REMARK   3      T33:   0.1298 T12:  -0.0174                                     
+REMARK   3      T13:   0.0105 T23:   0.0234                                     
+REMARK   3    L TENSOR                                                          
+REMARK   3      L11:   0.7756 L22:   2.0550                                     
+REMARK   3      L33:   1.0253 L12:   0.4445                                     
+REMARK   3      L13:  -0.1494 L23:   0.0076                                     
+REMARK   3    S TENSOR                                                          
+REMARK   3      S11:  -0.0557 S12:   0.0471 S13:  -0.0396                       
+REMARK   3      S21:  -0.0255 S22:   0.0054 S23:   0.0768                       
+REMARK   3      S31:  -0.0794 S32:  -0.0107 S33:   0.0504                       
+REMARK   3                                                                      
+REMARK   3   TLS GROUP : 2                                                      
+REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
+REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
+REMARK   3    RESIDUE RANGE :   E    56        E   246                          
+REMARK   3    ORIGIN FOR THE GROUP (A):  12.1166  -7.7332  38.6680              
+REMARK   3    T TENSOR                                                          
+REMARK   3      T11:   0.1074 T22:   0.1197                                     
+REMARK   3      T33:   0.1923 T12:   0.0128                                     
+REMARK   3      T13:   0.0938 T23:   0.0384                                     
+REMARK   3    L TENSOR                                                          
+REMARK   3      L11:   3.0597 L22:   1.4961                                     
+REMARK   3      L33:   1.5207 L12:  -1.1537                                     
+REMARK   3      L13:   0.6773 L23:  -0.7205                                     
+REMARK   3    S TENSOR                                                          
+REMARK   3      S11:  -0.1526 S12:  -0.1827 S13:  -0.4283                       
+REMARK   3      S21:  -0.0048 S22:   0.0601 S23:   0.1650                       
+REMARK   3      S31:   0.1773 S32:   0.0759 S33:   0.0925                       
+REMARK   3                                                                      
+REMARK   3   TLS GROUP : 3                                                      
+REMARK   3    NUMBER OF COMPONENTS GROUP : 2                                    
+REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
+REMARK   3    RESIDUE RANGE :   B     2        B   180                          
+REMARK   3    RESIDUE RANGE :   B   501        B   502                          
+REMARK   3    ORIGIN FOR THE GROUP (A): -19.5391  -5.0185   6.8040              
+REMARK   3    T TENSOR                                                          
+REMARK   3      T11:   0.2651 T22:   0.1298                                     
+REMARK   3      T33:   0.0972 T12:  -0.0438                                     
+REMARK   3      T13:  -0.0696 T23:   0.0358                                     
+REMARK   3    L TENSOR                                                          
+REMARK   3      L11:   0.7038 L22:   1.6022                                     
+REMARK   3      L33:   3.5044 L12:   0.1089                                     
+REMARK   3      L13:   0.0635 L23:   1.6139                                     
+REMARK   3    S TENSOR                                                          
+REMARK   3      S11:  -0.0639 S12:   0.1051 S13:   0.0751                       
+REMARK   3      S21:  -0.4823 S22:   0.0629 S23:   0.1028                       
+REMARK   3      S31:  -0.5768 S32:   0.2154 S33:   0.0011                       
+REMARK   3                                                                      
+REMARK   3   TLS GROUP : 4                                                      
+REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
+REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
+REMARK   3    RESIDUE RANGE :   F    56        F   249                          
+REMARK   3    ORIGIN FOR THE GROUP (A): -27.6428 -11.2697  34.7580              
+REMARK   3    T TENSOR                                                          
+REMARK   3      T11:   0.1234 T22:   0.1237                                     
+REMARK   3      T33:   0.1341 T12:   0.0449                                     
+REMARK   3      T13:   0.0180 T23:  -0.0011                                     
+REMARK   3    L TENSOR                                                          
+REMARK   3      L11:   1.4369 L22:   2.4232                                     
+REMARK   3      L33:   0.8812 L12:   0.9375                                     
+REMARK   3      L13:  -0.0364 L23:  -0.2851                                     
+REMARK   3    S TENSOR                                                          
+REMARK   3      S11:  -0.0697 S12:  -0.1031 S13:   0.0428                       
+REMARK   3      S21:   0.1783 S22:   0.0837 S23:   0.2117                       
+REMARK   3      S31:   0.0140 S32:   0.0194 S33:  -0.0141                       
+REMARK   3                                                                      
+REMARK   3  BULK SOLVENT MODELLING.                                             
+REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
+REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
+REMARK   3   VDW PROBE RADIUS   : 1.40                                          
+REMARK   3   ION PROBE RADIUS   : 0.80                                          
+REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
+REMARK   3                                                                      
+REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
+REMARK   3  POSITIONS                                                           
+REMARK   4                                                                      
+REMARK   4 1R8Q COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
+REMARK 100                                                                      
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-NOV-03.                  
+REMARK 100 THE DEPOSITION ID IS D_1000020576.                                   
+REMARK 200                                                                      
+REMARK 200 EXPERIMENTAL DETAILS                                                 
+REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
+REMARK 200  DATE OF DATA COLLECTION        : NULL                               
+REMARK 200  TEMPERATURE           (KELVIN) : 100                                
+REMARK 200  PH                             : 6.5                                
+REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
+REMARK 200                                                                      
+REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
+REMARK 200  RADIATION SOURCE               : ESRF                               
+REMARK 200  BEAMLINE                       : ID14-3                             
+REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
+REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
+REMARK 200  WAVELENGTH OR RANGE        (A) : 0.931                              
+REMARK 200  MONOCHROMATOR                  : NULL                               
+REMARK 200  OPTICS                         : NULL                               
+REMARK 200                                                                      
+REMARK 200  DETECTOR TYPE                  : NULL                               
+REMARK 200  DETECTOR MANUFACTURER          : NULL                               
+REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MAR                                
+REMARK 200  DATA SCALING SOFTWARE          : XDS                                
+REMARK 200                                                                      
+REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 74905                              
+REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.860                              
+REMARK 200  RESOLUTION RANGE LOW       (A) : 25.000                             
+REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
+REMARK 200                                                                      
+REMARK 200 OVERALL.                                                             
+REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
+REMARK 200  DATA REDUNDANCY                : 11.77                              
+REMARK 200  R MERGE                    (I) : NULL                               
+REMARK 200  R SYM                      (I) : 0.08700                            
+REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.6000                            
+REMARK 200                                                                      
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.86                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.88                     
+REMARK 200  COMPLETENESS FOR SHELL     (%) : 83.6                               
+REMARK 200  DATA REDUNDANCY IN SHELL       : 3.70                               
+REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
+REMARK 200  R SYM FOR SHELL            (I) : 0.42400                            
+REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.100                              
+REMARK 200                                                                      
+REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
+REMARK 200 SOFTWARE USED: CCP4 (MOLREP)                                         
+REMARK 200 STARTING MODEL: NULL                                                 
+REMARK 200                                                                      
+REMARK 200 REMARK: NULL                                                         
+REMARK 280                                                                      
+REMARK 280 CRYSTAL                                                              
+REMARK 280 SOLVENT CONTENT, VS   (%): 51.56                                     
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.54                     
+REMARK 280                                                                      
+REMARK 280 CRYSTALLIZATION CONDITIONS: 19% PEG 3350, 175MM NH4 FLUORIDE,        
+REMARK 280  100MM CACODYLATE, PH 6.5, VAPOR DIFFUSION, HANGING DROP,            
+REMARK 280  TEMPERATURE 289K                                                    
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
+REMARK 290                                                                      
+REMARK 290      SYMOP   SYMMETRY                                                
+REMARK 290     NNNMMM   OPERATOR                                                
+REMARK 290       1555   X,Y,Z                                                   
+REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
+REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
+REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
+REMARK 290                                                                      
+REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
+REMARK 290           MMM -> TRANSLATION VECTOR                                  
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
+REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
+REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
+REMARK 290 RELATED MOLECULES.                                                   
+REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       34.54050            
+REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       59.16300            
+REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       54.88650            
+REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       59.16300            
+REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       34.54050            
+REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       54.88650            
+REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
+REMARK 290                                                                      
+REMARK 290 REMARK: NULL                                                         
+REMARK 300                                                                      
+REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5, 6                                        
+REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
+REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
+REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
+REMARK 300 BURIED SURFACE AREA.                                                 
+REMARK 300 REMARK: THE BIOLOGICAL ASSEMBLY IS AN HETERO-DIMER (CHAIN A WITH E   
+REMARK 300 OR CHAIN B WITH F)                                                   
+REMARK 350                                                                      
+REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
+REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
+REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
+REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
+REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 1                                                       
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
+REMARK 350 SOFTWARE USED: PISA                                                  
+REMARK 350 TOTAL BURIED SURFACE AREA: 4230 ANGSTROM**2                          
+REMARK 350 SURFACE AREA OF THE COMPLEX: 18150 ANGSTROM**2                       
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -31.0 KCAL/MOL                        
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, E                                  
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 2                                                       
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
+REMARK 350 SOFTWARE USED: PISA                                                  
+REMARK 350 TOTAL BURIED SURFACE AREA: 4150 ANGSTROM**2                          
+REMARK 350 SURFACE AREA OF THE COMPLEX: 18480 ANGSTROM**2                       
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -27.0 KCAL/MOL                        
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, F                                  
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 3                                                       
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
+REMARK 350 SOFTWARE USED: PISA                                                  
+REMARK 350 TOTAL BURIED SURFACE AREA: 9420 ANGSTROM**2                          
+REMARK 350 SURFACE AREA OF THE COMPLEX: 35690 ANGSTROM**2                       
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -100.0 KCAL/MOL                       
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, E                                  
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, F                                  
+REMARK 350   BIOMT1   2  1.000000  0.000000  0.000000       69.08100            
+REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 4                                                       
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
+REMARK 350 SOFTWARE USED: PISA                                                  
+REMARK 350 TOTAL BURIED SURFACE AREA: 4790 ANGSTROM**2                          
+REMARK 350 SURFACE AREA OF THE COMPLEX: 40310 ANGSTROM**2                       
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -82.0 KCAL/MOL                        
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
+REMARK 350   BIOMT1   2 -1.000000  0.000000  0.000000      -34.54050            
+REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000       59.16300            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: E                                     
+REMARK 350   BIOMT1   3 -1.000000  0.000000  0.000000       69.08100            
+REMARK 350   BIOMT2   3  0.000000  1.000000  0.000000       54.88650            
+REMARK 350   BIOMT3   3  0.000000  0.000000 -1.000000       59.16300            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: F                                     
+REMARK 350   BIOMT1   4 -1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   4  0.000000  1.000000  0.000000       54.88650            
+REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000       59.16300            
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 5                                                       
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
+REMARK 350 SOFTWARE USED: PISA                                                  
+REMARK 350 TOTAL BURIED SURFACE AREA: 4300 ANGSTROM**2                          
+REMARK 350 SURFACE AREA OF THE COMPLEX: 40800 ANGSTROM**2                       
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -79.0 KCAL/MOL                        
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
+REMARK 350   BIOMT1   2 -1.000000  0.000000  0.000000      -34.54050            
+REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000       59.16300            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: E                                     
+REMARK 350   BIOMT1   3  1.000000  0.000000  0.000000      -34.54050            
+REMARK 350   BIOMT2   3  0.000000 -1.000000  0.000000      -54.88650            
+REMARK 350   BIOMT3   3  0.000000  0.000000 -1.000000      118.32600            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: F                                     
+REMARK 350   BIOMT1   4  1.000000  0.000000  0.000000       34.54050            
+REMARK 350   BIOMT2   4  0.000000 -1.000000  0.000000      -54.88650            
+REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000      118.32600            
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 6                                                       
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
+REMARK 350 SOFTWARE USED: PISA                                                  
+REMARK 350 TOTAL BURIED SURFACE AREA: 4550 ANGSTROM**2                          
+REMARK 350 SURFACE AREA OF THE COMPLEX: 40560 ANGSTROM**2                       
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -80.0 KCAL/MOL                        
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: E                                     
+REMARK 350   BIOMT1   2  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000      109.77300            
+REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: F                                     
+REMARK 350   BIOMT1   3  1.000000  0.000000  0.000000       69.08100            
+REMARK 350   BIOMT2   3  0.000000  1.000000  0.000000      109.77300            
+REMARK 350   BIOMT3   3  0.000000  0.000000  1.000000        0.00000            
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
+REMARK 350   BIOMT1   4 -1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   4  0.000000  1.000000  0.000000       54.88650            
+REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000       59.16300            
+REMARK 465                                                                      
+REMARK 465 MISSING RESIDUES                                                     
+REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
+REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
+REMARK 465                                                                      
+REMARK 465   M RES C SSSEQI                                                     
+REMARK 465     MET A     1                                                      
+REMARK 465     LYS A   181                                                      
+REMARK 465     LEU E    50                                                      
+REMARK 465     GLU E    51                                                      
+REMARK 465     ALA E    52                                                      
+REMARK 465     ASN E    53                                                      
+REMARK 465     GLU E    54                                                      
+REMARK 465     GLY E    55                                                      
+REMARK 465     GLU E   247                                                      
+REMARK 465     ASP E   248                                                      
+REMARK 465     ASP E   249                                                      
+REMARK 465     GLY E   250                                                      
+REMARK 465     ASN E   251                                                      
+REMARK 465     ASP E   252                                                      
+REMARK 465     MET B     1                                                      
+REMARK 465     LYS B   181                                                      
+REMARK 465     LEU F    50                                                      
+REMARK 465     GLU F    51                                                      
+REMARK 465     ALA F    52                                                      
+REMARK 465     ASN F    53                                                      
+REMARK 465     GLU F    54                                                      
+REMARK 465     GLY F    55                                                      
+REMARK 465     GLY F   250                                                      
+REMARK 465     ASN F   251                                                      
+REMARK 465     ASP F   252                                                      
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
+REMARK 500                                                                      
+REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
+REMARK 500                                                                      
+REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
+REMARK 500   ND2  ASN A   152     OE1  GLN A   176              1.78            
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
+REMARK 500                                                                      
+REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
+REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
+REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
+REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
+REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
+REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
+REMARK 500                                                                      
+REMARK 500 DISTANCE CUTOFF:                                                     
+REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
+REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
+REMARK 500                                                                      
+REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
+REMARK 500   OD2  ASP A   141     OH   TYR B    35     3555     2.13            
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
+REMARK 500                                                                      
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
+REMARK 500    GLU A 106   CD    GLU A 106   OE1     0.077                       
+REMARK 500    MET B  22   SD    MET B  22   CE     -0.404                       
+REMARK 500    PRO B  47   CA    PRO B  47   C       0.168                       
+REMARK 500    ASN B 152   CG    ASN B 152   ND2     0.170                       
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
+REMARK 500                                                                      
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
+REMARK 500    ASN A  84   C   -  N   -  CA  ANGL. DEV. = -15.6 DEGREES          
+REMARK 500    ARG A 104   NE  -  CZ  -  NH2 ANGL. DEV. =  -4.0 DEGREES          
+REMARK 500    ARG E  63   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.4 DEGREES          
+REMARK 500    ARG E 162   NE  -  CZ  -  NH1 ANGL. DEV. =   5.8 DEGREES          
+REMARK 500    ARG E 162   NE  -  CZ  -  NH2 ANGL. DEV. =  -6.7 DEGREES          
+REMARK 500    ASP E 183   CB  -  CG  -  OD2 ANGL. DEV. =   6.1 DEGREES          
+REMARK 500    ARG E 205   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
+REMARK 500    ARG E 239   NE  -  CZ  -  NH1 ANGL. DEV. =   3.3 DEGREES          
+REMARK 500    PRO B  47   N   -  CA  -  C   ANGL. DEV. =  24.1 DEGREES          
+REMARK 500    ASP F  75   CB  -  CG  -  OD2 ANGL. DEV. =   5.5 DEGREES          
+REMARK 500    ARG F 152   NE  -  CZ  -  NH1 ANGL. DEV. =   3.7 DEGREES          
+REMARK 500    ARG F 152   NE  -  CZ  -  NH2 ANGL. DEV. =  -7.4 DEGREES          
+REMARK 500    ARG F 205   NE  -  CZ  -  NH1 ANGL. DEV. =   5.8 DEGREES          
+REMARK 500    ARG F 205   NE  -  CZ  -  NH2 ANGL. DEV. =  -7.1 DEGREES          
+REMARK 500    ARG F 239   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
+REMARK 500    ARG F 239   NE  -  CZ  -  NH2 ANGL. DEV. =  -4.1 DEGREES          
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: TORSION ANGLES                                             
+REMARK 500                                                                      
+REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
+REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI        PSI       PHI                                   
+REMARK 500    ASN A   3      106.49    -51.46                                   
+REMARK 500    PHE A  13       44.09    150.18                                   
+REMARK 500    LYS A  16      141.96    133.53                                   
+REMARK 500    LYS A  59      121.98     78.05                                   
+REMARK 500    ASN A  60      -22.63     68.73                                   
+REMARK 500    ASN A  84       66.15   -114.58                                   
+REMARK 500    LYS A 127       32.04     73.78                                   
+REMARK 500    LYS E  57       81.12    -25.27                                   
+REMARK 500    THR E  58      -45.94    165.55                                   
+REMARK 500    ASN B   3      -48.70   -154.60                                   
+REMARK 500    ILE B   4      -42.08    115.28                                   
+REMARK 500    PHE B  13       92.45      5.13                                   
+REMARK 500    LYS B  15      -92.23   -154.32                                   
+REMARK 500    ALA B  27        6.72     80.88                                   
+REMARK 500    LEU B  39     -160.88     58.66                                   
+REMARK 500    LYS B  59       93.31     35.11                                   
+REMARK 500    ASN B  60      -49.76     83.56                                   
+REMARK 500    ASP F  75      101.11   -162.84                                   
+REMARK 500    GLU F 222       84.24     40.43                                   
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
+REMARK 500                                                                      
+REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
+REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
+REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
+REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
+REMARK 500                                 MODEL     OMEGA                      
+REMARK 500 GLY A   14     LYS A   15                 -149.00                    
+REMARK 500 ILE B   46     PRO B   47                  146.99                    
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 600                                                                      
+REMARK 600 HETEROGEN                                                            
+REMARK 600 FOR THE HETERO-ATOM WITH RESIDUE SEQUENCE NUMBER 601, A              
+REMARK 600 ZN ION WAS MODELLED TO EXPLAIN A STRONG ELECTRON DENSITY             
+REMARK 600 CORRESPONDING TO AN ION (CLOSE TO 2 GLU AND 2 HIS                    
+REMARK 600 RESIDUES) BASED ONLY ON THE HOMOLOGY OF THE BINDING SITE             
+REMARK 600 WITH THE ZN BINDING SITE IN PDB 14FT. HOWEVER, ZN WAS NOT            
+REMARK 600 PRESENT IN THE CRYSTALLIZATION BUFFER.                               
+REMARK 620                                                                      
+REMARK 620 METAL COORDINATION                                                   
+REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
+REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
+REMARK 620                                                                      
+REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
+REMARK 620                              MG A 402  MG                            
+REMARK 620 N RES CSSEQI ATOM                                                    
+REMARK 620 1 THR A  31   OG1                                                    
+REMARK 620 2 G3D A 401   O2B  94.2                                              
+REMARK 620 3 HOH A 410   O    85.5  95.7                                        
+REMARK 620 4 HOH A 450   O    87.7 175.3  88.7                                  
+REMARK 620 5 HOH A 504   O   171.6  92.2  88.6  86.3                            
+REMARK 620 6 HOH A 510   O    95.2  90.3 173.8  85.2  90.1                      
+REMARK 620 N                    1     2     3     4     5                       
+REMARK 620                                                                      
+REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
+REMARK 620                              ZN E 601  ZN                            
+REMARK 620 N RES CSSEQI ATOM                                                    
+REMARK 620 1 HIS E 127   NE2                                                    
+REMARK 620 2 ASP E 131   OD2 107.2                                              
+REMARK 620 3 HIS F 127   NE2 103.3 126.9                                        
+REMARK 620 4 ASP F 131   OD2 121.6  90.2 109.2                                  
+REMARK 620 N                    1     2     3                                   
+REMARK 620                                                                      
+REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
+REMARK 620                              MG B 502  MG                            
+REMARK 620 N RES CSSEQI ATOM                                                    
+REMARK 620 1 THR B  31   OG1                                                    
+REMARK 620 2 G3D B 501   O2B  91.9                                              
+REMARK 620 3 HOH B 517   O    86.8 175.9                                        
+REMARK 620 4 HOH B 563   O    95.5  88.9  87.4                                  
+REMARK 620 5 HOH B 567   O   174.2  93.9  87.5  84.9                            
+REMARK 620 6 HOH B 570   O    89.8  95.8  88.1 172.8  89.3                      
+REMARK 620 N                    1     2     3     4     5                       
+REMARK 800                                                                      
+REMARK 800 SITE                                                                 
+REMARK 800 SITE_IDENTIFIER: AC1                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 402                  
+REMARK 800                                                                      
+REMARK 800 SITE_IDENTIFIER: AC2                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG B 502                  
+REMARK 800                                                                      
+REMARK 800 SITE_IDENTIFIER: AC3                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN E 601                  
+REMARK 800                                                                      
+REMARK 800 SITE_IDENTIFIER: AC4                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE G3D A 401                 
+REMARK 800                                                                      
+REMARK 800 SITE_IDENTIFIER: AC5                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AFB A 403                 
+REMARK 800                                                                      
+REMARK 800 SITE_IDENTIFIER: AC6                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE G3D B 501                 
+REMARK 800                                                                      
+REMARK 800 SITE_IDENTIFIER: AC7                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AFB B 503                 
+REMARK 900                                                                      
+REMARK 900 RELATED ENTRIES                                                      
+REMARK 900 RELATED ID: 1R8M   RELATED DB: PDB                                   
+REMARK 900 THE SAME MUTATED SEC7 DOMAIN OF ARNO SOLVED ISOLATED                 
+REMARK 900 RELATED ID: 1PBV   RELATED DB: PDB                                   
+REMARK 900 THE WILD TYPE CONSTRUCT OF THE SEC7 DOMAIN OF ARNO SOLVED ISOLATED   
+REMARK 900 RELATED ID: 1R8R   RELATED DB: PDB                                   
+REMARK 900 CRYSTAL STRUCTURE OF AN ABORTIVE ARF1[D1-17]/GDP/MG/BREFELDIN A/     
+REMARK 900 ARNO-SEC7[F190Y/A191S/S198D/P208M] COMPLEX                           
+REMARK 900 RELATED ID: 1R8S   RELATED DB: PDB                                   
+REMARK 900 CRYSTAL STRUCTURE OF AN ABORTIVE ARF1[D1-17]/GDP/ARNO-SEC7[F190Y/    
+REMARK 900 A191S/S198D/P208M/E156K] COMPLEX                                     
+REMARK 999                                                                      
+REMARK 999 SEQUENCE                                                             
+REMARK 999 THE ENGINEERED MUTATIONS IN THE ARNO STRUCTURE                       
+REMARK 999 (F190Y, A191S, S198D, P208M) ARE BREFELDIN A-                        
+REMARK 999 SENSITIZING MUTATIONS.                                               
+DBREF  1R8Q A    1   181  UNP    P84080   ARF1_BOVIN       1    180             
+DBREF  1R8Q E   50   252  UNP    Q99418   CYH2_HUMAN      50    252             
+DBREF  1R8Q B    1   181  UNP    P84080   ARF1_BOVIN       1    180             
+DBREF  1R8Q F   50   252  UNP    Q99418   CYH2_HUMAN      50    252             
+SEQADV 1R8Q TYR E  190  UNP  Q99418    PHE   190 ENGINEERED MUTATION            
+SEQADV 1R8Q SER E  191  UNP  Q99418    ALA   191 ENGINEERED MUTATION            
+SEQADV 1R8Q ASP E  198  UNP  Q99418    SER   198 ENGINEERED MUTATION            
+SEQADV 1R8Q MET E  208  UNP  Q99418    PRO   208 ENGINEERED MUTATION            
+SEQADV 1R8Q TYR F  190  UNP  Q99418    PHE   190 ENGINEERED MUTATION            
+SEQADV 1R8Q SER F  191  UNP  Q99418    ALA   191 ENGINEERED MUTATION            
+SEQADV 1R8Q ASP F  198  UNP  Q99418    SER   198 ENGINEERED MUTATION            
+SEQADV 1R8Q MET F  208  UNP  Q99418    PRO   208 ENGINEERED MUTATION            
+SEQRES   1 A  181  MET GLY ASN ILE PHE ALA ASN LEU PHE LYS GLY LEU PHE          
+SEQRES   2 A  181  GLY LYS LYS GLU MET ARG ILE LEU MET VAL GLY LEU ASP          
+SEQRES   3 A  181  ALA ALA GLY LYS THR THR ILE LEU TYR LYS LEU LYS LEU          
+SEQRES   4 A  181  GLY GLU ILE VAL THR THR ILE PRO THR ILE GLY PHE ASN          
+SEQRES   5 A  181  VAL GLU THR VAL GLU TYR LYS ASN ILE SER PHE THR VAL          
+SEQRES   6 A  181  TRP ASP VAL GLY GLY GLN ASP LYS ILE ARG PRO LEU TRP          
+SEQRES   7 A  181  ARG HIS TYR PHE GLN ASN THR GLN GLY LEU ILE PHE VAL          
+SEQRES   8 A  181  VAL ASP SER ASN ASP ARG GLU ARG VAL ASN GLU ALA ARG          
+SEQRES   9 A  181  GLU GLU LEU MET ARG MET LEU ALA GLU ASP GLU LEU ARG          
+SEQRES  10 A  181  ASP ALA VAL LEU LEU VAL PHE ALA ASN LYS GLN ASP LEU          
+SEQRES  11 A  181  PRO ASN ALA MET ASN ALA ALA GLU ILE THR ASP LYS LEU          
+SEQRES  12 A  181  GLY LEU HIS SER LEU ARG HIS ARG ASN TRP TYR ILE GLN          
+SEQRES  13 A  181  ALA THR CYS ALA THR SER GLY ASP GLY LEU TYR GLU GLY          
+SEQRES  14 A  181  LEU ASP TRP LEU SER ASN GLN LEU ARG ASN GLN LYS              
+SEQRES   1 E  203  LEU GLU ALA ASN GLU GLY SER LYS THR LEU GLN ARG ASN          
+SEQRES   2 E  203  ARG LYS MET ALA MET GLY ARG LYS LYS PHE ASN MET ASP          
+SEQRES   3 E  203  PRO LYS LYS GLY ILE GLN PHE LEU VAL GLU ASN GLU LEU          
+SEQRES   4 E  203  LEU GLN ASN THR PRO GLU GLU ILE ALA ARG PHE LEU TYR          
+SEQRES   5 E  203  LYS GLY GLU GLY LEU ASN LYS THR ALA ILE GLY ASP TYR          
+SEQRES   6 E  203  LEU GLY GLU ARG GLU GLU LEU ASN LEU ALA VAL LEU HIS          
+SEQRES   7 E  203  ALA PHE VAL ASP LEU HIS GLU PHE THR ASP LEU ASN LEU          
+SEQRES   8 E  203  VAL GLN ALA LEU ARG GLN PHE LEU TRP SER PHE ARG LEU          
+SEQRES   9 E  203  PRO GLY GLU ALA GLN LYS ILE ASP ARG MET MET GLU ALA          
+SEQRES  10 E  203  PHE ALA GLN ARG TYR CYS LEU CYS ASN PRO GLY VAL PHE          
+SEQRES  11 E  203  GLN SER THR ASP THR CYS TYR VAL LEU SER TYR SER VAL          
+SEQRES  12 E  203  ILE MET LEU ASN THR ASP LEU HIS ASN PRO ASN VAL ARG          
+SEQRES  13 E  203  ASP LYS MET GLY LEU GLU ARG PHE VAL ALA MET ASN ARG          
+SEQRES  14 E  203  GLY ILE ASN GLU GLY GLY ASP LEU PRO GLU GLU LEU LEU          
+SEQRES  15 E  203  ARG ASN LEU TYR ASP SER ILE ARG ASN GLU PRO PHE LYS          
+SEQRES  16 E  203  ILE PRO GLU ASP ASP GLY ASN ASP                              
+SEQRES   1 B  181  MET GLY ASN ILE PHE ALA ASN LEU PHE LYS GLY LEU PHE          
+SEQRES   2 B  181  GLY LYS LYS GLU MET ARG ILE LEU MET VAL GLY LEU ASP          
+SEQRES   3 B  181  ALA ALA GLY LYS THR THR ILE LEU TYR LYS LEU LYS LEU          
+SEQRES   4 B  181  GLY GLU ILE VAL THR THR ILE PRO THR ILE GLY PHE ASN          
+SEQRES   5 B  181  VAL GLU THR VAL GLU TYR LYS ASN ILE SER PHE THR VAL          
+SEQRES   6 B  181  TRP ASP VAL GLY GLY GLN ASP LYS ILE ARG PRO LEU TRP          
+SEQRES   7 B  181  ARG HIS TYR PHE GLN ASN THR GLN GLY LEU ILE PHE VAL          
+SEQRES   8 B  181  VAL ASP SER ASN ASP ARG GLU ARG VAL ASN GLU ALA ARG          
+SEQRES   9 B  181  GLU GLU LEU MET ARG MET LEU ALA GLU ASP GLU LEU ARG          
+SEQRES  10 B  181  ASP ALA VAL LEU LEU VAL PHE ALA ASN LYS GLN ASP LEU          
+SEQRES  11 B  181  PRO ASN ALA MET ASN ALA ALA GLU ILE THR ASP LYS LEU          
+SEQRES  12 B  181  GLY LEU HIS SER LEU ARG HIS ARG ASN TRP TYR ILE GLN          
+SEQRES  13 B  181  ALA THR CYS ALA THR SER GLY ASP GLY LEU TYR GLU GLY          
+SEQRES  14 B  181  LEU ASP TRP LEU SER ASN GLN LEU ARG ASN GLN LYS              
+SEQRES   1 F  203  LEU GLU ALA ASN GLU GLY SER LYS THR LEU GLN ARG ASN          
+SEQRES   2 F  203  ARG LYS MET ALA MET GLY ARG LYS LYS PHE ASN MET ASP          
+SEQRES   3 F  203  PRO LYS LYS GLY ILE GLN PHE LEU VAL GLU ASN GLU LEU          
+SEQRES   4 F  203  LEU GLN ASN THR PRO GLU GLU ILE ALA ARG PHE LEU TYR          
+SEQRES   5 F  203  LYS GLY GLU GLY LEU ASN LYS THR ALA ILE GLY ASP TYR          
+SEQRES   6 F  203  LEU GLY GLU ARG GLU GLU LEU ASN LEU ALA VAL LEU HIS          
+SEQRES   7 F  203  ALA PHE VAL ASP LEU HIS GLU PHE THR ASP LEU ASN LEU          
+SEQRES   8 F  203  VAL GLN ALA LEU ARG GLN PHE LEU TRP SER PHE ARG LEU          
+SEQRES   9 F  203  PRO GLY GLU ALA GLN LYS ILE ASP ARG MET MET GLU ALA          
+SEQRES  10 F  203  PHE ALA GLN ARG TYR CYS LEU CYS ASN PRO GLY VAL PHE          
+SEQRES  11 F  203  GLN SER THR ASP THR CYS TYR VAL LEU SER TYR SER VAL          
+SEQRES  12 F  203  ILE MET LEU ASN THR ASP LEU HIS ASN PRO ASN VAL ARG          
+SEQRES  13 F  203  ASP LYS MET GLY LEU GLU ARG PHE VAL ALA MET ASN ARG          
+SEQRES  14 F  203  GLY ILE ASN GLU GLY GLY ASP LEU PRO GLU GLU LEU LEU          
+SEQRES  15 F  203  ARG ASN LEU TYR ASP SER ILE ARG ASN GLU PRO PHE LYS          
+SEQRES  16 F  203  ILE PRO GLU ASP ASP GLY ASN ASP                              
+HET     MG  A 402       1                                                       
+HET    G3D  A 401      32                                                       
+HET    AFB  A 403      20                                                       
+HET     ZN  E 601       1                                                       
+HET     MG  B 502       1                                                       
+HET    G3D  B 501      32                                                       
+HET    AFB  B 503      20                                                       
+HETNAM      MG MAGNESIUM ION                                                    
+HETNAM     G3D GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE                        
+HETNAM     AFB 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-           
+HETNAM   2 AFB  METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE                    
+HETNAM      ZN ZINC ION                                                         
+HETSYN     AFB BREFELDIN A                                                      
+FORMUL   5   MG    2(MG 2+)                                                     
+FORMUL   6  G3D    2(C10 H16 N5 O14 P3)                                         
+FORMUL   7  AFB    2(C16 H24 O4)                                                
+FORMUL   8   ZN    ZN 2+                                                        
+FORMUL  12  HOH   *345(H2 O)                                                    
+HELIX    1   1 ASN A    3  LEU A    8  1                                   6    
+HELIX    2   2 GLY A   29  LYS A   38  1                                  10    
+HELIX    3   3 GLN A   71  LEU A   77  5                                   7    
+HELIX    4   4 TRP A   78  GLN A   83  1                                   6    
+HELIX    5   5 ASP A   96  GLU A   98  5                                   3    
+HELIX    6   6 ARG A   99  ALA A  112  1                                  14    
+HELIX    7   7 GLU A  113  ARG A  117  5                                   5    
+HELIX    8   8 ASN A  135  LEU A  143  1                                   9    
+HELIX    9   9 GLY A  144  LEU A  148  5                                   5    
+HELIX   10  10 GLY A  165  GLN A  180  1                                  16    
+HELIX   11  11 THR E   58  ASP E   75  1                                  18    
+HELIX   12  12 ASP E   75  ASN E   86  1                                  12    
+HELIX   13  13 THR E   92  GLY E  103  1                                  12    
+HELIX   14  14 ASN E  107  GLY E  116  1                                  10    
+HELIX   15  15 GLU E  119  LEU E  132  1                                  14    
+HELIX   16  16 ASN E  139  SER E  150  1                                  12    
+HELIX   17  17 GLU E  156  ASN E  175  1                                  20    
+HELIX   18  18 SER E  181  ASN E  201  1                                  21    
+HELIX   19  19 GLY E  209  ASN E  217  1                                   9    
+HELIX   20  20 PRO E  227  GLU E  241  1                                  15    
+HELIX   21  21 ILE B    4  PHE B    9  1                                   6    
+HELIX   22  22 LEU B   12  LYS B   16  5                                   5    
+HELIX   23  23 GLY B   29  LYS B   38  1                                  10    
+HELIX   24  24 GLN B   71  LEU B   77  5                                   7    
+HELIX   25  25 TRP B   78  GLN B   83  1                                   6    
+HELIX   26  26 ASP B   96  GLU B   98  5                                   3    
+HELIX   27  27 ARG B   99  ALA B  112  1                                  14    
+HELIX   28  28 GLU B  113  ARG B  117  5                                   5    
+HELIX   29  29 ASN B  135  LEU B  143  1                                   9    
+HELIX   30  30 GLY B  144  LEU B  148  5                                   5    
+HELIX   31  31 GLY B  165  GLN B  180  1                                  16    
+HELIX   32  32 SER F   56  ASP F   75  1                                  20    
+HELIX   33  33 ASP F   75  ASN F   86  1                                  12    
+HELIX   34  34 THR F   92  GLY F  103  1                                  12    
+HELIX   35  35 ASN F  107  GLY F  116  1                                  10    
+HELIX   36  36 GLU F  119  HIS F  133  1                                  15    
+HELIX   37  37 ASN F  139  SER F  150  1                                  12    
+HELIX   38  38 GLU F  156  ASN F  175  1                                  20    
+HELIX   39  39 SER F  181  ASN F  201  1                                  21    
+HELIX   40  40 GLY F  209  ARG F  218  1                                  10    
+HELIX   41  41 PRO F  227  GLU F  241  1                                  15    
+SHEET    1   A 6 THR A  55  GLU A  57  0                                        
+SHEET    2   A 6 ILE A  61  VAL A  65 -1  O  PHE A  63   N  VAL A  56           
+SHEET    3   A 6 MET A  18  VAL A  23  1  N  MET A  22   O  THR A  64           
+SHEET    4   A 6 GLY A  87  ASP A  93  1  O  ILE A  89   N  LEU A  21           
+SHEET    5   A 6 VAL A 120  ASN A 126  1  O  LEU A 122   N  PHE A  90           
+SHEET    6   A 6 TRP A 153  ALA A 157  1  O  GLN A 156   N  VAL A 123           
+SHEET    1   B 6 THR B  55  TYR B  58  0                                        
+SHEET    2   B 6 ILE B  61  VAL B  65 -1  O  ILE B  61   N  TYR B  58           
+SHEET    3   B 6 MET B  18  VAL B  23  1  N  MET B  22   O  THR B  64           
+SHEET    4   B 6 GLY B  87  ASP B  93  1  O  VAL B  91   N  VAL B  23           
+SHEET    5   B 6 VAL B 120  ASN B 126  1  O  VAL B 120   N  LEU B  88           
+SHEET    6   B 6 TRP B 153  ALA B 157  1  O  TYR B 154   N  VAL B 123           
+LINK         OG1 THR A  31                MG    MG A 402     1555   1555  1.97  
+LINK         O2B G3D A 401                MG    MG A 402     1555   1555  1.84  
+LINK        MG    MG A 402                 O   HOH A 410     1555   1555  1.84  
+LINK        MG    MG A 402                 O   HOH A 450     1555   1555  1.90  
+LINK        MG    MG A 402                 O   HOH A 504     1555   1555  1.77  
+LINK        MG    MG A 402                 O   HOH A 510     1555   1555  1.98  
+LINK         NE2 HIS E 127                ZN    ZN E 601     1555   1555  2.05  
+LINK         OD2 ASP E 131                ZN    ZN E 601     1555   1555  2.05  
+LINK        ZN    ZN E 601                 NE2 HIS F 127     1555   1655  2.08  
+LINK        ZN    ZN E 601                 OD2 ASP F 131     1555   1655  2.04  
+LINK         OG1 THR B  31                MG    MG B 502     1555   1555  1.77  
+LINK         O2B G3D B 501                MG    MG B 502     1555   1555  1.98  
+LINK        MG    MG B 502                 O   HOH B 517     1555   1555  2.07  
+LINK        MG    MG B 502                 O   HOH B 563     1555   1555  1.93  
+LINK        MG    MG B 502                 O   HOH B 567     1555   1555  1.57  
+LINK        MG    MG B 502                 O   HOH B 570     1555   1555  1.71  
+SITE     1 AC1  6 THR A  31  G3D A 401  HOH A 410  HOH A 450                    
+SITE     2 AC1  6 HOH A 504  HOH A 510                                          
+SITE     1 AC2  6 THR B  31  G3D B 501  HOH B 517  HOH B 563                    
+SITE     2 AC2  6 HOH B 567  HOH B 570                                          
+SITE     1 AC3  4 HIS E 127  ASP E 131  HIS F 127  ASP F 131                    
+SITE     1 AC4 21 ALA A  27  ALA A  28  GLY A  29  LYS A  30                    
+SITE     2 AC4 21 THR A  31  THR A  32  ASN A 126  LYS A 127                    
+SITE     3 AC4 21 ASP A 129  LEU A 130  CYS A 159  ALA A 160                    
+SITE     4 AC4 21 THR A 161   MG A 402  HOH A 410  HOH A 432                    
+SITE     5 AC4 21 HOH A 435  HOH A 445  HOH A 504  HOH A 510                    
+SITE     6 AC4 21 LYS B 142                                                     
+SITE     1 AC5 11 VAL A  53  THR A  64  VAL A  65  TRP A  66                    
+SITE     2 AC5 11 ASP A  67  TRP A  78  TYR A  81  HOH A 406                    
+SITE     3 AC5 11 HOH A 414  TYR E 190  MET E 194                               
+SITE     1 AC6 19 LYS A 142  ALA B  27  ALA B  28  GLY B  29                    
+SITE     2 AC6 19 LYS B  30  THR B  31  THR B  32  ASN B 126                    
+SITE     3 AC6 19 LYS B 127  ASP B 129  LEU B 130  CYS B 159                    
+SITE     4 AC6 19 ALA B 160  THR B 161   MG B 502  HOH B 563                    
+SITE     5 AC6 19 HOH B 567  HOH B 569  HOH B 570                               
+SITE     1 AC7 13 VAL B  53  THR B  64  VAL B  65  TRP B  66                    
+SITE     2 AC7 13 ASP B  67  TRP B  78  TYR B  81  HOH B 506                    
+SITE     3 AC7 13 HOH B 508  HOH B 513  TYR F 190  MET F 194                    
+SITE     4 AC7 13 THR F 197                                                     
+CRYST1   69.081  109.773  118.326  90.00  90.00  90.00 P 21 21 21    8          
+ORIGX1      1.000000  0.000000  0.000000        0.00000                         
+ORIGX2      0.000000  1.000000  0.000000        0.00000                         
+ORIGX3      0.000000  0.000000  1.000000        0.00000                         
+SCALE1      0.014476  0.000000  0.000000        0.00000                         
+SCALE2      0.000000  0.009110  0.000000        0.00000                         
+SCALE3      0.000000  0.000000  0.008451        0.00000                         
+ATOM      1  N   GLY A   2     -19.119  20.614  44.151  1.00 47.44           N  
+ATOM      2  CA  GLY A   2     -18.891  20.770  42.666  1.00 47.19           C  
+ATOM      3  C   GLY A   2     -17.493  21.258  42.290  1.00 45.88           C  
+ATOM      4  O   GLY A   2     -17.161  22.428  42.543  1.00 47.53           O  
+ATOM      5  N   ASN A   3     -16.690  20.400  41.648  1.00 43.42           N  
+ATOM      6  CA  ASN A   3     -15.220  20.584  41.616  1.00 40.50           C  
+ATOM      7  C   ASN A   3     -14.812  22.011  41.158  1.00 38.10           C  
+ATOM      8  O   ASN A   3     -14.984  22.364  40.002  1.00 37.30           O  
+ATOM      9  CB  ASN A   3     -14.559  19.428  40.805  1.00 39.85           C  
+ATOM     10  CG  ASN A   3     -13.032  19.333  41.012  1.00 40.31           C  
+ATOM     11  OD1 ASN A   3     -12.326  20.344  40.948  1.00 38.84           O  
+ATOM     12  ND2 ASN A   3     -12.520  18.106  41.266  1.00 33.67           N  
+ATOM     13  N   ILE A   4     -14.349  22.840  42.089  1.00 36.23           N  
+ATOM     14  CA  ILE A   4     -13.950  24.231  41.775  1.00 36.14           C  
+ATOM     15  C   ILE A   4     -12.901  24.301  40.650  1.00 33.76           C  
+ATOM     16  O   ILE A   4     -12.944  25.232  39.830  1.00 32.18           O  
+ATOM     17  CB  ILE A   4     -13.246  25.007  42.944  1.00 37.49           C  
+ATOM     18  CG1 ILE A   4     -12.470  24.078  43.852  1.00 40.17           C  
+ATOM     19  CG2 ILE A   4     -14.153  25.984  43.723  1.00 41.20           C  
+ATOM     20  CD1 ILE A   4     -11.233  24.769  44.313  1.00 43.17           C  
+ATOM     21  N   PHE A   5     -11.925  23.394  40.689  1.00 29.32           N  
+ATOM     22  CA  PHE A   5     -10.879  23.386  39.665  1.00 29.90           C  
+ATOM     23  C   PHE A   5     -11.421  22.999  38.287  1.00 29.84           C  
+ATOM     24  O   PHE A   5     -11.130  23.649  37.298  1.00 29.33           O  
+ATOM     25  CB  PHE A   5      -9.727  22.453  40.063  1.00 29.10           C  
+ATOM     26  CG  PHE A   5      -9.165  22.769  41.392  1.00 26.54           C  
+ATOM     27  CD1 PHE A   5      -8.514  23.977  41.622  1.00 27.28           C  
+ATOM     28  CD2 PHE A   5      -9.349  21.906  42.438  1.00 29.69           C  
+ATOM     29  CE1 PHE A   5      -8.018  24.288  42.864  1.00 30.25           C  
+ATOM     30  CE2 PHE A   5      -8.814  22.188  43.665  1.00 32.78           C  
+ATOM     31  CZ  PHE A   5      -8.153  23.371  43.898  1.00 29.51           C  
+ATOM     32  N   ALA A   6     -12.235  21.971  38.225  1.00 30.58           N  
+ATOM     33  CA  ALA A   6     -12.838  21.588  36.923  1.00 31.60           C  
+ATOM     34  C   ALA A   6     -13.681  22.712  36.319  1.00 32.13           C  
+ATOM     35  O   ALA A   6     -13.681  22.885  35.100  1.00 32.17           O  
+ATOM     36  CB  ALA A   6     -13.651  20.296  37.043  1.00 31.76           C  
+ATOM     37  N   ASN A   7     -14.381  23.477  37.164  1.00 32.50           N  
+ATOM     38  CA  ASN A   7     -15.221  24.606  36.700  1.00 32.31           C  
+ATOM     39  C   ASN A   7     -14.412  25.728  36.008  1.00 32.31           C  
+ATOM     40  O   ASN A   7     -14.902  26.429  35.150  1.00 30.72           O  
+ATOM     41  CB  ASN A   7     -16.043  25.136  37.850  1.00 32.92           C  
+ATOM     42  CG  ASN A   7     -17.081  24.093  38.343  1.00 37.59           C  
+ATOM     43  OD1 ASN A   7     -17.467  23.183  37.582  1.00 41.31           O  
+ATOM     44  ND2 ASN A   7     -17.525  24.214  39.610  1.00 37.74           N  
+ATOM     45  N   LEU A   8     -13.140  25.847  36.346  1.00 31.12           N  
+ATOM     46  CA  LEU A   8     -12.235  26.722  35.611  1.00 32.01           C  
+ATOM     47  C   LEU A   8     -12.120  26.434  34.122  1.00 33.14           C  
+ATOM     48  O   LEU A   8     -11.824  27.346  33.355  1.00 32.90           O  
+ATOM     49  CB  LEU A   8     -10.839  26.614  36.188  1.00 31.05           C  
+ATOM     50  CG  LEU A   8     -10.625  27.340  37.502  1.00 32.06           C  
+ATOM     51  CD1 LEU A   8      -9.190  27.166  37.935  1.00 30.22           C  
+ATOM     52  CD2 LEU A   8     -10.940  28.820  37.341  1.00 35.62           C  
+ATOM     53  N   PHE A   9     -12.271  25.166  33.740  1.00 33.76           N  
+ATOM     54  CA  PHE A   9     -12.051  24.754  32.359  1.00 36.43           C  
+ATOM     55  C   PHE A   9     -13.377  24.484  31.614  1.00 39.95           C  
+ATOM     56  O   PHE A   9     -13.357  23.950  30.531  1.00 39.47           O  
+ATOM     57  CB  PHE A   9     -11.149  23.513  32.313  1.00 35.02           C  
+ATOM     58  CG  PHE A   9      -9.827  23.743  32.938  1.00 32.01           C  
+ATOM     59  CD1 PHE A   9      -8.800  24.293  32.215  1.00 30.63           C  
+ATOM     60  CD2 PHE A   9      -9.644  23.502  34.274  1.00 30.27           C  
+ATOM     61  CE1 PHE A   9      -7.588  24.559  32.827  1.00 29.00           C  
+ATOM     62  CE2 PHE A   9      -8.429  23.724  34.893  1.00 23.36           C  
+ATOM     63  CZ  PHE A   9      -7.432  24.299  34.194  1.00 29.26           C  
+ATOM     64  N   LYS A  10     -14.484  24.906  32.215  1.00 44.99           N  
+ATOM     65  CA  LYS A  10     -15.847  24.513  31.815  1.00 49.68           C  
+ATOM     66  C   LYS A  10     -16.134  24.855  30.377  1.00 52.88           C  
+ATOM     67  O   LYS A  10     -16.779  24.077  29.678  1.00 54.50           O  
+ATOM     68  CB  LYS A  10     -16.907  25.169  32.730  1.00 49.48           C  
+ATOM     69  CG  LYS A  10     -17.076  26.697  32.564  1.00 51.62           C  
+ATOM     70  CD  LYS A  10     -17.971  27.350  33.665  1.00 53.33           C  
+ATOM     71  CE  LYS A  10     -17.120  27.931  34.810  1.00 54.51           C  
+ATOM     72  NZ  LYS A  10     -17.777  28.950  35.681  1.00 55.18           N  
+ATOM     73  N   GLY A  11     -15.660  26.015  29.942  1.00 56.79           N  
+ATOM     74  CA  GLY A  11     -15.859  26.442  28.574  1.00 59.86           C  
+ATOM     75  C   GLY A  11     -14.532  26.564  27.865  1.00 62.61           C  
+ATOM     76  O   GLY A  11     -13.980  27.680  27.781  1.00 63.32           O  
+ATOM     77  N   LEU A  12     -14.006  25.421  27.393  1.00 65.49           N  
+ATOM     78  CA  LEU A  12     -12.853  25.397  26.466  1.00 67.51           C  
+ATOM     79  C   LEU A  12     -13.313  25.470  24.990  1.00 69.04           C  
+ATOM     80  O   LEU A  12     -12.852  26.362  24.255  1.00 69.77           O  
+ATOM     81  CB  LEU A  12     -11.942  24.180  26.715  1.00 67.65           C  
+ATOM     82  CG  LEU A  12     -10.866  24.423  27.785  1.00 68.40           C  
+ATOM     83  CD1 LEU A  12     -10.258  23.107  28.253  1.00 69.39           C  
+ATOM     84  CD2 LEU A  12      -9.785  25.369  27.301  1.00 68.73           C  
+ATOM     85  N   PHE A  13     -14.178  24.521  24.590  1.00 70.47           N  
+ATOM     86  CA  PHE A  13     -15.062  24.573  23.383  1.00 71.55           C  
+ATOM     87  C   PHE A  13     -15.335  23.143  22.815  1.00 71.42           C  
+ATOM     88  O   PHE A  13     -15.299  22.933  21.598  1.00 71.79           O  
+ATOM     89  CB  PHE A  13     -14.539  25.549  22.273  1.00 72.07           C  
+ATOM     90  CG  PHE A  13     -15.145  25.317  20.868  1.00 74.80           C  
+ATOM     91  CD1 PHE A  13     -14.380  24.732  19.840  1.00 76.69           C  
+ATOM     92  CD2 PHE A  13     -16.466  25.688  20.578  1.00 76.87           C  
+ATOM     93  CE1 PHE A  13     -14.931  24.508  18.560  1.00 77.68           C  
+ATOM     94  CE2 PHE A  13     -17.021  25.467  19.294  1.00 77.79           C  
+ATOM     95  CZ  PHE A  13     -16.249  24.879  18.290  1.00 77.98           C  
+ATOM     96  N   GLY A  14     -15.628  22.160  23.675  1.00 71.12           N  
+ATOM     97  CA  GLY A  14     -15.625  20.761  23.237  1.00 70.62           C  
+ATOM     98  C   GLY A  14     -14.462  20.594  22.263  1.00 70.15           C  
+ATOM     99  O   GLY A  14     -14.552  19.849  21.273  1.00 70.17           O  
+ATOM    100  N   LYS A  15     -13.363  21.286  22.594  1.00 69.02           N  
+ATOM    101  CA  LYS A  15     -12.402  21.837  21.620  1.00 68.14           C  
+ATOM    102  C   LYS A  15     -11.492  20.797  20.976  1.00 66.32           C  
+ATOM    103  O   LYS A  15     -11.014  21.000  19.839  1.00 66.63           O  
+ATOM    104  CB  LYS A  15     -11.533  22.943  22.286  1.00 68.68           C  
+ATOM    105  CG  LYS A  15     -11.023  24.035  21.315  1.00 70.43           C  
+ATOM    106  CD  LYS A  15      -9.863  24.870  21.889  1.00 72.29           C  
+ATOM    107  CE  LYS A  15      -9.991  26.369  21.521  1.00 73.32           C  
+ATOM    108  NZ  LYS A  15      -8.700  26.974  21.046  1.00 73.53           N  
+ATOM    109  N   LYS A  16     -11.319  19.678  21.686  1.00 63.23           N  
+ATOM    110  CA  LYS A  16     -10.226  18.721  21.502  1.00 61.00           C  
+ATOM    111  C   LYS A  16      -9.732  18.448  22.923  1.00 57.76           C  
+ATOM    112  O   LYS A  16      -9.679  19.363  23.746  1.00 57.54           O  
+ATOM    113  CB  LYS A  16      -9.044  19.247  20.636  1.00 61.59           C  
+ATOM    114  CG  LYS A  16      -8.142  20.303  21.338  1.00 63.64           C  
+ATOM    115  CD  LYS A  16      -7.095  20.956  20.422  1.00 66.29           C  
+ATOM    116  CE  LYS A  16      -5.773  21.228  21.184  1.00 67.46           C  
+ATOM    117  NZ  LYS A  16      -5.116  22.536  20.812  1.00 68.88           N  
+ATOM    118  N   GLU A  17      -9.369  17.204  23.205  1.00 53.64           N  
+ATOM    119  CA  GLU A  17      -8.830  16.856  24.494  1.00 50.75           C  
+ATOM    120  C   GLU A  17      -7.553  17.709  24.709  1.00 46.22           C  
+ATOM    121  O   GLU A  17      -6.742  17.907  23.793  1.00 46.07           O  
+ATOM    122  CB  GLU A  17      -8.525  15.346  24.579  1.00 51.93           C  
+ATOM    123  CG  GLU A  17      -9.130  14.627  25.791  1.00 55.71           C  
+ATOM    124  CD  GLU A  17     -10.531  14.098  25.511  1.00 61.00           C  
+ATOM    125  OE1 GLU A  17     -11.403  14.905  25.106  1.00 63.25           O  
+ATOM    126  OE2 GLU A  17     -10.760  12.880  25.679  1.00 63.73           O  
+ATOM    127  N   MET A  18      -7.423  18.268  25.897  1.00 40.51           N  
+ATOM    128  CA  MET A  18      -6.149  18.882  26.277  1.00 37.00           C  
+ATOM    129  C   MET A  18      -5.480  18.123  27.334  1.00 31.96           C  
+ATOM    130  O   MET A  18      -6.129  17.503  28.189  1.00 28.73           O  
+ATOM    131  CB  MET A  18      -6.375  20.298  26.657  1.00 37.27           C  
+ATOM    132  CG  MET A  18      -6.741  21.007  25.375  1.00 41.21           C  
+ATOM    133  SD  MET A  18      -6.411  22.670  25.460  1.00 41.36           S  
+ATOM    134  CE  MET A  18      -7.517  22.956  26.733  1.00 41.89           C  
+ATOM    135  N   ARG A  19      -4.158  18.095  27.208  1.00 27.97           N  
+ATOM    136  CA  ARG A  19      -3.341  17.287  28.028  1.00 26.52           C  
+ATOM    137  C   ARG A  19      -2.245  18.198  28.645  1.00 23.29           C  
+ATOM    138  O   ARG A  19      -1.528  18.871  27.916  1.00 21.65           O  
+ATOM    139  CB  ARG A  19      -2.641  16.210  27.206  1.00 27.86           C  
+ATOM    140  CG  ARG A  19      -3.612  15.245  26.513  1.00 34.03           C  
+ATOM    141  CD  ARG A  19      -2.912  14.103  25.736  1.00 36.24           C  
+ATOM    142  NE  ARG A  19      -1.953  13.312  26.543  1.00 39.30           N  
+ATOM    143  CZ  ARG A  19      -0.610  13.395  26.428  1.00 42.54           C  
+ATOM    144  NH1 ARG A  19      -0.047  14.301  25.587  1.00 39.99           N  
+ATOM    145  NH2 ARG A  19       0.174  12.605  27.153  1.00 40.63           N  
+ATOM    146  N   ILE A  20      -2.107  18.062  29.933  1.00 20.90           N  
+ATOM    147  CA  ILE A  20      -1.170  18.831  30.749  1.00 19.74           C  
+ATOM    148  C   ILE A  20      -0.324  17.811  31.405  1.00 19.20           C  
+ATOM    149  O   ILE A  20      -0.864  16.881  32.036  1.00 21.07           O  
+ATOM    150  CB  ILE A  20      -1.907  19.651  31.829  1.00 20.14           C  
+ATOM    151  CG1 ILE A  20      -2.980  20.537  31.218  1.00 18.41           C  
+ATOM    152  CG2 ILE A  20      -0.923  20.577  32.605  1.00 19.08           C  
+ATOM    153  CD1 ILE A  20      -2.544  21.517  30.232  1.00 22.84           C  
+ATOM    154  N   LEU A  21       1.005  17.991  31.386  1.00 17.75           N  
+ATOM    155  CA  LEU A  21       1.859  17.091  32.097  1.00 16.98           C  
+ATOM    156  C   LEU A  21       2.373  17.840  33.293  1.00 17.54           C  
+ATOM    157  O   LEU A  21       2.659  19.048  33.196  1.00 18.38           O  
+ATOM    158  CB  LEU A  21       3.040  16.693  31.195  1.00 20.67           C  
+ATOM    159  CG  LEU A  21       2.657  15.632  30.127  1.00 25.24           C  
+ATOM    160  CD1 LEU A  21       3.889  15.198  29.443  1.00 29.70           C  
+ATOM    161  CD2 LEU A  21       1.802  14.433  30.623  1.00 28.68           C  
+ATOM    162  N   MET A  22       2.562  17.169  34.378  1.00 17.47           N  
+ATOM    163  CA  MET A  22       3.149  17.711  35.602  1.00 18.60           C  
+ATOM    164  C   MET A  22       4.460  17.025  35.996  1.00 19.12           C  
+ATOM    165  O   MET A  22       4.540  15.815  36.120  1.00 20.99           O  
+ATOM    166  CB  MET A  22       2.136  17.647  36.785  1.00 17.19           C  
+ATOM    167  CG  MET A  22       2.679  18.173  38.040  1.00 19.26           C  
+ATOM    168  SD  MET A  22       1.569  18.076  39.436  1.00 28.59           S  
+ATOM    169  CE  MET A  22       0.657  19.185  39.075  1.00 22.72           C  
+ATOM    170  N   VAL A  23       5.513  17.804  36.167  1.00 17.54           N  
+ATOM    171  CA  VAL A  23       6.847  17.303  36.356  1.00 15.98           C  
+ATOM    172  C   VAL A  23       7.479  18.040  37.526  1.00 17.75           C  
+ATOM    173  O   VAL A  23       7.100  19.166  37.807  1.00 18.28           O  
+ATOM    174  CB AVAL A  23       7.661  17.458  35.066  0.50 17.43           C  
+ATOM    175  CB BVAL A  23       7.660  17.441  35.033  0.50 17.61           C  
+ATOM    176  CG1AVAL A  23       6.844  16.986  33.818  0.50 16.37           C  
+ATOM    177  CG1BVAL A  23       9.227  17.398  35.221  0.50 16.92           C  
+ATOM    178  CG2AVAL A  23       8.099  18.814  34.885  0.50 16.64           C  
+ATOM    179  CG2BVAL A  23       7.240  16.269  34.091  0.50 16.94           C  
+ATOM    180  N   GLY A  24       8.427  17.417  38.184  1.00 17.88           N  
+ATOM    181  CA  GLY A  24       9.118  18.026  39.286  1.00 18.74           C  
+ATOM    182  C   GLY A  24       9.963  16.933  39.915  1.00 19.68           C  
+ATOM    183  O   GLY A  24       9.659  15.720  39.765  1.00 19.05           O  
+ATOM    184  N   LEU A  25      10.997  17.345  40.653  1.00 19.55           N  
+ATOM    185  CA  LEU A  25      11.828  16.376  41.339  1.00 20.25           C  
+ATOM    186  C   LEU A  25      10.982  15.651  42.349  1.00 20.54           C  
+ATOM    187  O   LEU A  25       9.927  16.141  42.789  1.00 19.61           O  
+ATOM    188  CB  LEU A  25      12.980  17.034  42.077  1.00 20.01           C  
+ATOM    189  CG  LEU A  25      13.909  17.916  41.217  1.00 21.88           C  
+ATOM    190  CD1 LEU A  25      15.040  18.530  41.999  1.00 21.63           C  
+ATOM    191  CD2 LEU A  25      14.446  17.096  40.038  1.00 23.53           C  
+ATOM    192  N   ASP A  26      11.480  14.507  42.764  1.00 20.41           N  
+ATOM    193  CA  ASP A  26      10.899  13.820  43.937  1.00 22.12           C  
+ATOM    194  C   ASP A  26      10.764  14.766  45.110  1.00 20.92           C  
+ATOM    195  O   ASP A  26      11.647  15.561  45.378  1.00 21.10           O  
+ATOM    196  CB  ASP A  26      11.809  12.714  44.389  1.00 22.16           C  
+ATOM    197  CG  ASP A  26      11.798  11.574  43.495  1.00 29.59           C  
+ATOM    198  OD1 ASP A  26      10.723  11.323  42.870  1.00 32.10           O  
+ATOM    199  OD2 ASP A  26      12.826  10.821  43.458  1.00 38.03           O  
+ATOM    200  N   ALA A  27       9.634  14.657  45.791  1.00 19.57           N  
+ATOM    201  CA  ALA A  27       9.290  15.461  46.969  1.00 20.24           C  
+ATOM    202  C   ALA A  27       8.867  16.907  46.724  1.00 19.47           C  
+ATOM    203  O   ALA A  27       8.617  17.662  47.693  1.00 19.91           O  
+ATOM    204  CB  ALA A  27      10.381  15.346  48.079  1.00 21.66           C  
+ATOM    205  N   ALA A  28       8.700  17.309  45.459  1.00 18.63           N  
+ATOM    206  CA  ALA A  28       8.363  18.713  45.188  1.00 19.11           C  
+ATOM    207  C   ALA A  28       6.917  19.024  45.597  1.00 18.58           C  
+ATOM    208  O   ALA A  28       6.622  20.176  45.891  1.00 18.08           O  
+ATOM    209  CB  ALA A  28       8.485  19.001  43.730  1.00 18.79           C  
+ATOM    210  N   GLY A  29       6.048  18.013  45.560  1.00 18.16           N  
+ATOM    211  CA  GLY A  29       4.637  18.132  45.902  1.00 17.20           C  
+ATOM    212  C   GLY A  29       3.592  17.668  44.888  1.00 17.77           C  
+ATOM    213  O   GLY A  29       2.443  18.061  44.979  1.00 16.94           O  
+ATOM    214  N   LYS A  30       4.002  16.919  43.855  1.00 16.50           N  
+ATOM    215  CA  LYS A  30       3.132  16.574  42.757  1.00 16.00           C  
+ATOM    216  C   LYS A  30       2.003  15.754  43.242  1.00 15.88           C  
+ATOM    217  O   LYS A  30       0.839  16.065  42.898  1.00 17.22           O  
+ATOM    218  CB  LYS A  30       3.927  15.814  41.667  1.00 16.55           C  
+ATOM    219  CG  LYS A  30       5.063  16.662  41.125  1.00 16.38           C  
+ATOM    220  CD  LYS A  30       5.885  15.848  40.083  1.00 21.08           C  
+ATOM    221  CE  LYS A  30       6.496  14.572  40.606  1.00 18.79           C  
+ATOM    222  NZ  LYS A  30       7.627  14.715  41.548  1.00 16.22           N  
+ATOM    223  N   THR A  31       2.283  14.683  43.995  1.00 15.38           N  
+ATOM    224  CA  THR A  31       1.187  13.811  44.440  1.00 17.19           C  
+ATOM    225  C   THR A  31       0.117  14.575  45.280  1.00 16.43           C  
+ATOM    226  O   THR A  31      -1.071  14.398  45.138  1.00 18.04           O  
+ATOM    227  CB  THR A  31       1.814  12.609  45.160  1.00 18.61           C  
+ATOM    228  OG1 THR A  31       2.570  11.796  44.159  1.00 20.43           O  
+ATOM    229  CG2 THR A  31       0.825  11.785  45.898  1.00 23.48           C  
+ATOM    230  N   THR A  32       0.630  15.461  46.129  1.00 16.51           N  
+ATOM    231  CA  THR A  32      -0.158  16.264  47.006  1.00 17.14           C  
+ATOM    232  C   THR A  32      -1.088  17.199  46.215  1.00 16.41           C  
+ATOM    233  O   THR A  32      -2.289  17.301  46.481  1.00 16.30           O  
+ATOM    234  CB  THR A  32       0.768  17.101  47.908  1.00 17.16           C  
+ATOM    235  OG1 THR A  32       1.554  16.208  48.729  1.00 16.75           O  
+ATOM    236  CG2 THR A  32      -0.099  17.911  48.904  1.00 19.76           C  
+ATOM    237  N   ILE A  33      -0.548  17.837  45.178  1.00 16.81           N  
+ATOM    238  CA  ILE A  33      -1.398  18.648  44.306  1.00 17.03           C  
+ATOM    239  C   ILE A  33      -2.508  17.827  43.681  1.00 19.57           C  
+ATOM    240  O   ILE A  33      -3.657  18.246  43.604  1.00 19.96           O  
+ATOM    241  CB  ILE A  33      -0.541  19.378  43.235  1.00 16.80           C  
+ATOM    242  CG1 ILE A  33       0.351  20.346  43.931  1.00 19.21           C  
+ATOM    243  CG2 ILE A  33      -1.406  20.010  42.160  1.00 18.89           C  
+ATOM    244  CD1 ILE A  33       1.528  20.972  43.085  1.00 24.63           C  
+ATOM    245  N   LEU A  34      -2.163  16.653  43.168  1.00 20.15           N  
+ATOM    246  CA  LEU A  34      -3.195  15.853  42.526  1.00 22.19           C  
+ATOM    247  C   LEU A  34      -4.298  15.457  43.499  1.00 20.12           C  
+ATOM    248  O   LEU A  34      -5.437  15.337  43.104  1.00 22.40           O  
+ATOM    249  CB  LEU A  34      -2.547  14.589  41.957  1.00 22.60           C  
+ATOM    250  CG  LEU A  34      -1.763  14.758  40.660  1.00 30.65           C  
+ATOM    251  CD1 LEU A  34      -2.205  13.631  39.758  1.00 37.10           C  
+ATOM    252  CD2 LEU A  34      -1.879  16.049  39.904  1.00 35.36           C  
+ATOM    253  N   TYR A  35      -3.947  15.219  44.760  1.00 19.50           N  
+ATOM    254  CA  TYR A  35      -4.964  14.838  45.778  1.00 19.31           C  
+ATOM    255  C   TYR A  35      -5.960  15.989  45.885  1.00 18.33           C  
+ATOM    256  O   TYR A  35      -7.192  15.806  46.015  1.00 19.46           O  
+ATOM    257  CB  TYR A  35      -4.306  14.539  47.139  1.00 19.41           C  
+ATOM    258  CG  TYR A  35      -3.615  13.177  47.276  1.00 24.81           C  
+ATOM    259  CD1 TYR A  35      -3.967  12.118  46.449  1.00 33.37           C  
+ATOM    260  CD2 TYR A  35      -2.558  12.982  48.171  1.00 28.71           C  
+ATOM    261  CE1 TYR A  35      -3.326  10.846  46.558  1.00 39.74           C  
+ATOM    262  CE2 TYR A  35      -1.933  11.690  48.320  1.00 28.54           C  
+ATOM    263  CZ  TYR A  35      -2.346  10.638  47.517  1.00 36.96           C  
+ATOM    264  OH  TYR A  35      -1.759   9.361  47.542  1.00 42.80           O  
+ATOM    265  N   LYS A  36      -5.441  17.218  45.811  1.00 19.04           N  
+ATOM    266  CA  LYS A  36      -6.317  18.377  45.872  1.00 19.32           C  
+ATOM    267  C   LYS A  36      -7.162  18.480  44.617  1.00 20.25           C  
+ATOM    268  O   LYS A  36      -8.326  18.883  44.693  1.00 19.97           O  
+ATOM    269  CB  LYS A  36      -5.558  19.714  46.072  1.00 20.49           C  
+ATOM    270  CG  LYS A  36      -4.723  19.809  47.316  1.00 20.27           C  
+ATOM    271  CD  LYS A  36      -5.563  19.597  48.615  1.00 23.31           C  
+ATOM    272  CE  LYS A  36      -4.674  19.872  49.804  1.00 23.72           C  
+ATOM    273  NZ  LYS A  36      -5.315  19.385  51.139  1.00 24.20           N  
+ATOM    274  N   LEU A  37      -6.580  18.187  43.447  1.00 19.66           N  
+ATOM    275  CA  LEU A  37      -7.349  18.310  42.213  1.00 21.48           C  
+ATOM    276  C   LEU A  37      -8.433  17.250  42.053  1.00 23.55           C  
+ATOM    277  O   LEU A  37      -9.369  17.457  41.288  1.00 23.04           O  
+ATOM    278  CB  LEU A  37      -6.444  18.287  40.993  1.00 22.02           C  
+ATOM    279  CG  LEU A  37      -5.329  19.331  40.901  1.00 25.31           C  
+ATOM    280  CD1 LEU A  37      -4.609  19.268  39.533  1.00 26.05           C  
+ATOM    281  CD2 LEU A  37      -5.892  20.704  41.117  1.00 26.52           C  
+ATOM    282  N   LYS A  38      -8.300  16.117  42.726  1.00 26.01           N  
+ATOM    283  CA  LYS A  38      -9.317  15.072  42.701  1.00 32.48           C  
+ATOM    284  C   LYS A  38     -10.264  15.287  43.917  1.00 34.64           C  
+ATOM    285  O   LYS A  38     -11.165  14.491  44.135  1.00 36.65           O  
+ATOM    286  CB  LYS A  38      -8.699  13.677  42.813  1.00 32.62           C  
+ATOM    287  CG  LYS A  38      -7.581  13.352  41.853  1.00 39.45           C  
+ATOM    288  CD  LYS A  38      -7.715  11.913  41.274  1.00 46.64           C  
+ATOM    289  CE  LYS A  38      -6.367  11.265  41.035  1.00 49.88           C  
+ATOM    290  NZ  LYS A  38      -6.201   9.997  41.851  1.00 56.30           N  
+ATOM    291  N   LEU A  39      -9.994  16.326  44.732  1.00 37.86           N  
+ATOM    292  CA  LEU A  39     -10.773  16.688  45.931  1.00 39.91           C  
+ATOM    293  C   LEU A  39     -10.817  15.582  47.029  1.00 42.18           C  
+ATOM    294  O   LEU A  39     -11.820  15.475  47.797  1.00 39.13           O  
+ATOM    295  CB  LEU A  39     -12.213  17.049  45.566  1.00 41.19           C  
+ATOM    296  CG  LEU A  39     -12.504  18.220  44.646  1.00 43.75           C  
+ATOM    297  CD1 LEU A  39     -14.034  18.195  44.259  1.00 45.25           C  
+ATOM    298  CD2 LEU A  39     -12.172  19.523  45.309  1.00 45.45           C  
+ATOM    299  N   GLY A  40      -9.752  14.774  47.079  1.00 44.48           N  
+ATOM    300  CA  GLY A  40      -9.567  13.747  48.095  1.00 47.30           C  
+ATOM    301  C   GLY A  40     -10.330  12.464  47.885  1.00 49.90           C  
+ATOM    302  O   GLY A  40     -10.325  11.613  48.789  1.00 51.21           O  
+ATOM    303  N   GLU A  41     -10.988  12.307  46.726  1.00 52.08           N  
+ATOM    304  CA  GLU A  41     -11.871  11.159  46.495  1.00 54.48           C  
+ATOM    305  C   GLU A  41     -11.006   9.930  46.114  1.00 56.07           C  
+ATOM    306  O   GLU A  41     -10.177   9.995  45.200  1.00 56.05           O  
+ATOM    307  CB  GLU A  41     -12.945  11.458  45.422  1.00 54.58           C  
+ATOM    308  CG  GLU A  41     -14.338  10.903  45.738  1.00 56.57           C  
+ATOM    309  CD  GLU A  41     -15.086  10.311  44.528  1.00 57.79           C  
+ATOM    310  OE1 GLU A  41     -14.693  10.575  43.368  1.00 58.41           O  
+ATOM    311  OE2 GLU A  41     -16.097   9.593  44.744  1.00 58.40           O  
+ATOM    312  N   ILE A  42     -11.202   8.832  46.846  1.00 57.64           N  
+ATOM    313  CA  ILE A  42     -10.507   7.572  46.575  1.00 58.96           C  
+ATOM    314  C   ILE A  42     -11.417   6.511  45.947  1.00 58.82           C  
+ATOM    315  O   ILE A  42     -12.652   6.485  46.158  1.00 58.97           O  
+ATOM    316  CB  ILE A  42      -9.851   6.957  47.863  1.00 59.57           C  
+ATOM    317  CG1 ILE A  42     -10.822   6.973  49.058  1.00 61.46           C  
+ATOM    318  CG2 ILE A  42      -8.519   7.626  48.196  1.00 60.50           C  
+ATOM    319  CD1 ILE A  42     -10.522   5.850  50.059  1.00 62.36           C  
+ATOM    320  N   VAL A  43     -10.747   5.633  45.195  1.00 58.78           N  
+ATOM    321  CA  VAL A  43     -11.316   4.402  44.625  1.00 58.73           C  
+ATOM    322  C   VAL A  43     -10.390   3.231  44.921  1.00 57.10           C  
+ATOM    323  O   VAL A  43      -9.165   3.383  45.012  1.00 57.31           O  
+ATOM    324  CB  VAL A  43     -11.439   4.423  43.040  1.00 59.15           C  
+ATOM    325  CG1 VAL A  43     -12.941   4.471  42.587  1.00 59.64           C  
+ATOM    326  CG2 VAL A  43     -10.510   5.515  42.388  1.00 59.85           C  
+ATOM    327  N   THR A  44     -10.965   2.047  45.036  1.00 55.93           N  
+ATOM    328  CA  THR A  44     -10.124   0.857  44.892  1.00 54.66           C  
+ATOM    329  C   THR A  44     -10.020   0.574  43.391  1.00 51.59           C  
+ATOM    330  O   THR A  44     -11.039   0.391  42.688  1.00 51.17           O  
+ATOM    331  CB  THR A  44     -10.635  -0.333  45.684  1.00 55.15           C  
+ATOM    332  OG1 THR A  44     -10.990   0.095  47.010  1.00 56.93           O  
+ATOM    333  CG2 THR A  44      -9.489  -1.355  45.907  1.00 56.18           C  
+ATOM    334  N   THR A  45      -8.782   0.669  42.921  1.00 48.22           N  
+ATOM    335  CA  THR A  45      -8.414   0.432  41.529  1.00 45.90           C  
+ATOM    336  C   THR A  45      -7.754  -0.954  41.433  1.00 42.45           C  
+ATOM    337  O   THR A  45      -6.957  -1.311  42.289  1.00 40.05           O  
+ATOM    338  CB  THR A  45      -7.456   1.526  41.100  1.00 46.02           C  
+ATOM    339  OG1 THR A  45      -8.034   2.807  41.428  1.00 47.97           O  
+ATOM    340  CG2 THR A  45      -7.283   1.573  39.595  1.00 47.69           C  
+ATOM    341  N   ILE A  46      -8.145  -1.747  40.425  1.00 38.57           N  
+ATOM    342  CA  ILE A  46      -7.455  -2.998  40.112  1.00 36.25           C  
+ATOM    343  C   ILE A  46      -5.950  -2.689  39.875  1.00 32.39           C  
+ATOM    344  O   ILE A  46      -5.632  -1.790  39.160  1.00 30.57           O  
+ATOM    345  CB  ILE A  46      -8.095  -3.701  38.845  1.00 36.69           C  
+ATOM    346  CG1 ILE A  46      -8.198  -2.702  37.652  1.00 38.88           C  
+ATOM    347  CG2 ILE A  46      -9.457  -4.293  39.249  1.00 38.68           C  
+ATOM    348  CD1 ILE A  46      -8.088  -3.351  36.198  1.00 41.22           C  
+ATOM    349  N   PRO A  47      -5.048  -3.443  40.478  1.00 29.91           N  
+ATOM    350  CA  PRO A  47      -3.612  -3.171  40.345  1.00 28.30           C  
+ATOM    351  C   PRO A  47      -3.100  -3.487  38.937  1.00 25.04           C  
+ATOM    352  O   PRO A  47      -3.659  -4.346  38.221  1.00 24.67           O  
+ATOM    353  CB  PRO A  47      -2.985  -4.095  41.383  1.00 29.12           C  
+ATOM    354  CG  PRO A  47      -4.144  -4.578  42.260  1.00 31.94           C  
+ATOM    355  CD  PRO A  47      -5.328  -4.635  41.327  1.00 32.10           C  
+ATOM    356  N   THR A  48      -2.051  -2.807  38.555  1.00 21.63           N  
+ATOM    357  CA  THR A  48      -1.368  -3.037  37.300  1.00 21.23           C  
+ATOM    358  C   THR A  48       0.148  -3.016  37.563  1.00 19.03           C  
+ATOM    359  O   THR A  48       0.623  -2.097  38.204  1.00 21.68           O  
+ATOM    360  CB  THR A  48      -1.668  -1.895  36.305  1.00 21.48           C  
+ATOM    361  OG1 THR A  48      -3.077  -1.736  36.096  1.00 23.55           O  
+ATOM    362  CG2 THR A  48      -1.119  -2.249  34.969  1.00 20.39           C  
+ATOM    363  N   ILE A  49       0.869  -3.945  36.973  1.00 16.87           N  
+ATOM    364  CA  ILE A  49       2.336  -3.962  37.057  1.00 17.81           C  
+ATOM    365  C   ILE A  49       2.906  -2.862  36.171  1.00 17.71           C  
+ATOM    366  O   ILE A  49       2.596  -2.778  34.933  1.00 19.26           O  
+ATOM    367  CB  ILE A  49       2.906  -5.330  36.624  1.00 15.76           C  
+ATOM    368  CG1 ILE A  49       2.423  -6.415  37.613  1.00 15.59           C  
+ATOM    369  CG2 ILE A  49       4.511  -5.307  36.561  1.00 19.45           C  
+ATOM    370  CD1 ILE A  49       2.723  -6.057  39.045  1.00 18.28           C  
+ATOM    371  N   GLY A  50       3.742  -2.008  36.770  1.00 17.18           N  
+ATOM    372  CA  GLY A  50       4.444  -1.006  36.045  1.00 16.45           C  
+ATOM    373  C   GLY A  50       4.534   0.334  36.726  1.00 16.60           C  
+ATOM    374  O   GLY A  50       4.558   0.427  37.927  1.00 16.33           O  
+ATOM    375  N   PHE A  51       4.531   1.371  35.926  1.00 15.41           N  
+ATOM    376  CA  PHE A  51       4.705   2.726  36.467  1.00 16.39           C  
+ATOM    377  C   PHE A  51       3.454   3.185  37.209  1.00 18.44           C  
+ATOM    378  O   PHE A  51       2.307   2.881  36.833  1.00 17.55           O  
+ATOM    379  CB  PHE A  51       5.065   3.725  35.395  1.00 16.11           C  
+ATOM    380  CG  PHE A  51       6.237   3.363  34.609  1.00 14.89           C  
+ATOM    381  CD1 PHE A  51       7.496   3.854  34.915  1.00 15.51           C  
+ATOM    382  CD2 PHE A  51       6.136   2.485  33.546  1.00 17.55           C  
+ATOM    383  CE1 PHE A  51       8.565   3.463  34.196  1.00 12.15           C  
+ATOM    384  CE2 PHE A  51       7.259   2.072  32.840  1.00 14.36           C  
+ATOM    385  CZ  PHE A  51       8.479   2.552  33.186  1.00 16.31           C  
+ATOM    386  N   ASN A  52       3.664   3.967  38.275  1.00 19.29           N  
+ATOM    387  CA  ASN A  52       2.542   4.579  38.980  1.00 20.80           C  
+ATOM    388  C   ASN A  52       1.930   5.591  37.990  1.00 21.90           C  
+ATOM    389  O   ASN A  52       2.623   6.320  37.243  1.00 26.28           O  
+ATOM    390  CB  ASN A  52       3.031   5.400  40.103  1.00 24.74           C  
+ATOM    391  CG  ASN A  52       3.534   4.617  41.214  1.00 26.88           C  
+ATOM    392  OD1 ASN A  52       3.112   3.514  41.419  1.00 35.63           O  
+ATOM    393  ND2 ASN A  52       4.437   5.218  42.018  1.00 34.15           N  
+ATOM    394  N   VAL A  53       0.662   5.602  37.839  1.00 19.72           N  
+ATOM    395  CA  VAL A  53       0.097   6.588  36.931  1.00 19.63           C  
+ATOM    396  C   VAL A  53      -0.795   7.405  37.816  1.00 20.36           C  
+ATOM    397  O   VAL A  53      -1.641   6.869  38.495  1.00 19.85           O  
+ATOM    398  CB  VAL A  53      -0.757   5.870  35.846  1.00 20.67           C  
+ATOM    399  CG1 VAL A  53      -1.557   6.916  35.022  1.00 20.80           C  
+ATOM    400  CG2 VAL A  53       0.114   5.014  34.962  1.00 20.27           C  
+ATOM    401  N   GLU A  54      -0.593   8.700  37.819  1.00 19.02           N  
+ATOM    402  CA  GLU A  54      -1.357   9.612  38.645  1.00 21.88           C  
+ATOM    403  C   GLU A  54      -1.939  10.617  37.673  1.00 21.38           C  
+ATOM    404  O   GLU A  54      -1.212  11.382  37.036  1.00 19.97           O  
+ATOM    405  CB  GLU A  54      -0.459  10.325  39.663  1.00 22.03           C  
+ATOM    406  CG  GLU A  54       0.181   9.488  40.716  1.00 26.73           C  
+ATOM    407  CD  GLU A  54       1.167  10.311  41.566  1.00 30.26           C  
+ATOM    408  OE1 GLU A  54       2.248  10.612  41.058  1.00 24.68           O  
+ATOM    409  OE2 GLU A  54       0.844  10.677  42.722  1.00 28.50           O  
+ATOM    410  N   THR A  55      -3.242  10.590  37.517  1.00 21.06           N  
+ATOM    411  CA  THR A  55      -3.902  11.430  36.515  1.00 21.85           C  
+ATOM    412  C   THR A  55      -5.189  11.936  37.111  1.00 23.59           C  
+ATOM    413  O   THR A  55      -5.803  11.254  37.949  1.00 22.91           O  
+ATOM    414  CB ATHR A  55      -4.115  10.733  35.192  0.50 22.36           C  
+ATOM    415  CB BTHR A  55      -4.239  10.501  35.276  0.50 22.91           C  
+ATOM    416  OG1ATHR A  55      -4.613  11.674  34.226  0.50 24.46           O  
+ATOM    417  OG1BTHR A  55      -3.059  10.245  34.451  0.50 21.75           O  
+ATOM    418  CG2ATHR A  55      -5.122   9.658  35.297  0.50 17.03           C  
+ATOM    419  CG2BTHR A  55      -5.234  11.128  34.368  0.50 24.14           C  
+ATOM    420  N   VAL A  56      -5.616  13.089  36.664  1.00 21.92           N  
+ATOM    421  CA  VAL A  56      -6.952  13.593  36.976  1.00 25.47           C  
+ATOM    422  C   VAL A  56      -7.531  14.095  35.687  1.00 24.77           C  
+ATOM    423  O   VAL A  56      -6.863  14.740  34.899  1.00 24.64           O  
+ATOM    424  CB  VAL A  56      -6.988  14.659  38.081  1.00 25.27           C  
+ATOM    425  CG1 VAL A  56      -6.344  15.891  37.646  1.00 30.64           C  
+ATOM    426  CG2 VAL A  56      -8.447  15.036  38.381  1.00 29.83           C  
+ATOM    427  N   GLU A  57      -8.761  13.691  35.391  1.00 26.05           N  
+ATOM    428  CA  GLU A  57      -9.427  14.079  34.139  1.00 27.44           C  
+ATOM    429  C   GLU A  57     -10.637  14.932  34.466  1.00 29.25           C  
+ATOM    430  O   GLU A  57     -11.451  14.512  35.231  1.00 29.10           O  
+ATOM    431  CB  GLU A  57      -9.856  12.848  33.303  1.00 29.51           C  
+ATOM    432  CG  GLU A  57      -8.717  11.844  33.044  1.00 35.03           C  
+ATOM    433  CD  GLU A  57      -9.150  10.538  32.324  1.00 39.69           C  
+ATOM    434  OE1 GLU A  57     -10.273  10.463  31.715  1.00 39.15           O  
+ATOM    435  OE2 GLU A  57      -8.351   9.564  32.436  1.00 38.59           O  
+ATOM    436  N   TYR A  58     -10.723  16.124  33.915  1.00 31.19           N  
+ATOM    437  CA  TYR A  58     -11.951  16.915  33.955  1.00 34.77           C  
+ATOM    438  C   TYR A  58     -12.676  16.790  32.630  1.00 38.08           C  
+ATOM    439  O   TYR A  58     -13.802  17.263  32.481  1.00 40.68           O  
+ATOM    440  CB  TYR A  58     -11.646  18.358  34.252  1.00 33.75           C  
+ATOM    441  CG  TYR A  58     -10.940  18.580  35.602  1.00 33.22           C  
+ATOM    442  CD1 TYR A  58     -11.189  17.753  36.720  1.00 31.24           C  
+ATOM    443  CD2 TYR A  58     -10.037  19.606  35.757  1.00 33.04           C  
+ATOM    444  CE1 TYR A  58     -10.561  17.970  37.941  1.00 29.90           C  
+ATOM    445  CE2 TYR A  58      -9.416  19.836  36.987  1.00 34.35           C  
+ATOM    446  CZ  TYR A  58      -9.698  19.015  38.076  1.00 30.80           C  
+ATOM    447  OH  TYR A  58      -9.044  19.265  39.269  1.00 29.00           O  
+ATOM    448  N   LYS A  59     -12.093  16.145  31.625  1.00 39.83           N  
+ATOM    449  CA  LYS A  59     -12.905  16.032  30.429  1.00 41.72           C  
+ATOM    450  C   LYS A  59     -12.879  17.345  29.682  1.00 40.80           C  
+ATOM    451  O   LYS A  59     -13.250  18.399  30.154  1.00 41.83           O  
+ATOM    452  CB  LYS A  59     -14.359  15.725  30.816  1.00 42.41           C  
+ATOM    453  CG  LYS A  59     -14.578  14.625  31.913  1.00 45.63           C  
+ATOM    454  CD  LYS A  59     -15.555  15.009  33.077  1.00 47.12           C  
+ATOM    455  CE  LYS A  59     -14.876  14.800  34.493  1.00 47.74           C  
+ATOM    456  NZ  LYS A  59     -13.911  13.617  34.557  1.00 42.79           N  
+ATOM    457  N   ASN A  60     -12.440  17.244  28.463  1.00 40.59           N  
+ATOM    458  CA  ASN A  60     -11.794  18.328  27.838  1.00 38.86           C  
+ATOM    459  C   ASN A  60     -10.426  18.602  28.484  1.00 34.99           C  
+ATOM    460  O   ASN A  60      -9.649  19.198  27.766  1.00 35.44           O  
+ATOM    461  CB  ASN A  60     -12.630  19.596  27.786  1.00 40.25           C  
+ATOM    462  CG  ASN A  60     -12.601  20.238  26.404  1.00 45.11           C  
+ATOM    463  OD1 ASN A  60     -11.525  20.400  25.793  1.00 51.04           O  
+ATOM    464  ND2 ASN A  60     -13.790  20.600  25.886  1.00 48.52           N  
+ATOM    465  N   ILE A  61     -10.110  18.215  29.751  1.00 28.58           N  
+ATOM    466  CA  ILE A  61      -8.678  18.373  30.164  1.00 26.17           C  
+ATOM    467  C   ILE A  61      -8.214  17.332  31.167  1.00 25.69           C  
+ATOM    468  O   ILE A  61      -8.942  16.960  32.074  1.00 25.86           O  
+ATOM    469  CB  ILE A  61      -8.409  19.829  30.636  1.00 25.22           C  
+ATOM    470  CG1 ILE A  61      -6.914  20.142  30.889  1.00 25.13           C  
+ATOM    471  CG2 ILE A  61      -9.103  20.087  31.885  1.00 27.26           C  
+ATOM    472  CD1 ILE A  61      -6.602  21.661  31.022  1.00 28.56           C  
+ATOM    473  N   SER A  62      -6.996  16.844  30.976  1.00 24.83           N  
+ATOM    474  CA  SER A  62      -6.370  15.884  31.868  1.00 24.44           C  
+ATOM    475  C   SER A  62      -5.008  16.374  32.356  1.00 22.60           C  
+ATOM    476  O   SER A  62      -4.341  17.125  31.633  1.00 24.16           O  
+ATOM    477  CB  SER A  62      -6.232  14.542  31.162  1.00 25.41           C  
+ATOM    478  OG  SER A  62      -5.188  14.508  30.176  1.00 28.96           O  
+ATOM    479  N   PHE A  63      -4.655  16.025  33.576  1.00 20.70           N  
+ATOM    480  CA  PHE A  63      -3.387  16.360  34.209  1.00 21.38           C  
+ATOM    481  C   PHE A  63      -2.735  15.048  34.627  1.00 23.07           C  
+ATOM    482  O   PHE A  63      -3.397  14.278  35.384  1.00 23.34           O  
+ATOM    483  CB  PHE A  63      -3.620  17.156  35.470  1.00 21.40           C  
+ATOM    484  CG  PHE A  63      -4.322  18.475  35.230  1.00 21.08           C  
+ATOM    485  CD1 PHE A  63      -3.572  19.604  35.073  1.00 20.54           C  
+ATOM    486  CD2 PHE A  63      -5.710  18.557  35.122  1.00 22.39           C  
+ATOM    487  CE1 PHE A  63      -4.148  20.819  34.902  1.00 22.26           C  
+ATOM    488  CE2 PHE A  63      -6.313  19.826  34.920  1.00 24.46           C  
+ATOM    489  CZ  PHE A  63      -5.507  20.935  34.777  1.00 21.48           C  
+ATOM    490  N   THR A  64      -1.507  14.817  34.165  1.00 20.85           N  
+ATOM    491  CA  THR A  64      -0.808  13.581  34.409  1.00 20.70           C  
+ATOM    492  C   THR A  64       0.569  13.891  34.938  1.00 19.05           C  
+ATOM    493  O   THR A  64       1.286  14.722  34.318  1.00 17.18           O  
+ATOM    494  CB  THR A  64      -0.711  12.842  33.095  1.00 22.03           C  
+ATOM    495  OG1 THR A  64      -2.059  12.533  32.642  1.00 27.17           O  
+ATOM    496  CG2 THR A  64       0.028  11.473  33.298  1.00 25.20           C  
+ATOM    497  N   VAL A  65       0.929  13.237  36.041  1.00 17.44           N  
+ATOM    498  CA  VAL A  65       2.271  13.341  36.564  1.00 19.62           C  
+ATOM    499  C   VAL A  65       3.209  12.560  35.690  1.00 19.59           C  
+ATOM    500  O   VAL A  65       2.984  11.351  35.408  1.00 18.98           O  
+ATOM    501  CB  VAL A  65       2.387  12.837  37.967  1.00 21.03           C  
+ATOM    502  CG1 VAL A  65       3.922  12.815  38.434  1.00 22.47           C  
+ATOM    503  CG2 VAL A  65       1.657  13.697  38.841  1.00 25.08           C  
+ATOM    504  N   TRP A  66       4.259  13.194  35.232  1.00 17.96           N  
+ATOM    505  CA  TRP A  66       5.254  12.494  34.438  1.00 18.78           C  
+ATOM    506  C   TRP A  66       6.530  12.398  35.252  1.00 19.47           C  
+ATOM    507  O   TRP A  66       7.192  13.410  35.470  1.00 20.98           O  
+ATOM    508  CB  TRP A  66       5.564  13.282  33.108  1.00 19.11           C  
+ATOM    509  CG  TRP A  66       6.378  12.459  32.158  1.00 18.71           C  
+ATOM    510  CD1 TRP A  66       7.733  12.406  32.038  1.00 21.28           C  
+ATOM    511  CD2 TRP A  66       5.865  11.542  31.222  1.00 19.87           C  
+ATOM    512  NE1 TRP A  66       8.088  11.484  31.097  1.00 21.30           N  
+ATOM    513  CE2 TRP A  66       6.969  10.936  30.568  1.00 19.63           C  
+ATOM    514  CE3 TRP A  66       4.605  11.174  30.848  1.00 20.41           C  
+ATOM    515  CZ2 TRP A  66       6.835   9.992  29.585  1.00 21.15           C  
+ATOM    516  CZ3 TRP A  66       4.462  10.213  29.860  1.00 21.90           C  
+ATOM    517  CH2 TRP A  66       5.587   9.627  29.235  1.00 18.82           C  
+ATOM    518  N   ASP A  67       6.967  11.193  35.600  1.00 18.65           N  
+ATOM    519  CA  ASP A  67       8.126  10.906  36.445  1.00 16.36           C  
+ATOM    520  C   ASP A  67       9.357  10.994  35.565  1.00 18.35           C  
+ATOM    521  O   ASP A  67       9.473  10.262  34.544  1.00 19.50           O  
+ATOM    522  CB  ASP A  67       7.877   9.467  36.965  1.00 19.44           C  
+ATOM    523  CG  ASP A  67       8.898   8.959  37.990  1.00 18.34           C  
+ATOM    524  OD1 ASP A  67      10.021   9.515  38.049  1.00 21.34           O  
+ATOM    525  OD2 ASP A  67       8.597   7.877  38.654  1.00 19.32           O  
+ATOM    526  N   VAL A  68      10.284  11.891  35.890  1.00 17.80           N  
+ATOM    527  CA  VAL A  68      11.430  12.051  35.046  1.00 20.22           C  
+ATOM    528  C   VAL A  68      12.630  11.218  35.563  1.00 21.13           C  
+ATOM    529  O   VAL A  68      13.745  11.418  35.138  1.00 22.32           O  
+ATOM    530  CB  VAL A  68      11.821  13.490  34.903  1.00 19.86           C  
+ATOM    531  CG1 VAL A  68      10.823  14.274  34.080  1.00 22.42           C  
+ATOM    532  CG2 VAL A  68      12.071  14.172  36.312  1.00 23.91           C  
+ATOM    533  N   GLY A  69      12.425  10.358  36.513  1.00 22.35           N  
+ATOM    534  CA  GLY A  69      13.543   9.612  37.066  1.00 23.80           C  
+ATOM    535  C   GLY A  69      14.120   8.617  36.086  1.00 24.28           C  
+ATOM    536  O   GLY A  69      13.535   8.297  35.036  1.00 25.65           O  
+ATOM    537  N   GLY A  70      15.306   8.141  36.384  1.00 24.69           N  
+ATOM    538  CA  GLY A  70      15.922   7.168  35.506  1.00 25.22           C  
+ATOM    539  C   GLY A  70      17.015   7.761  34.608  1.00 25.46           C  
+ATOM    540  O   GLY A  70      17.310   8.945  34.664  1.00 26.25           O  
+ATOM    541  N   GLN A  71      17.608   6.918  33.791  1.00 25.01           N  
+ATOM    542  CA  GLN A  71      18.719   7.313  32.933  1.00 26.23           C  
+ATOM    543  C   GLN A  71      18.248   7.984  31.656  1.00 26.13           C  
+ATOM    544  O   GLN A  71      17.082   7.849  31.209  1.00 24.84           O  
+ATOM    545  CB  GLN A  71      19.526   6.081  32.556  1.00 26.89           C  
+ATOM    546  CG  GLN A  71      20.134   5.376  33.692  1.00 29.25           C  
+ATOM    547  CD  GLN A  71      20.665   4.029  33.253  1.00 38.53           C  
+ATOM    548  OE1 GLN A  71      20.285   2.998  33.846  1.00 41.46           O  
+ATOM    549  NE2 GLN A  71      21.533   4.015  32.181  1.00 36.20           N  
+ATOM    550  N   ASP A  72      19.183   8.633  30.971  1.00 24.11           N  
+ATOM    551  CA  ASP A  72      18.845   9.332  29.746  1.00 25.81           C  
+ATOM    552  C   ASP A  72      18.513   8.460  28.532  1.00 23.65           C  
+ATOM    553  O   ASP A  72      17.724   8.873  27.667  1.00 22.99           O  
+ATOM    554  CB  ASP A  72      19.953  10.357  29.434  1.00 28.48           C  
+ATOM    555  CG  ASP A  72      19.813  11.550  30.350  1.00 33.79           C  
+ATOM    556  OD1 ASP A  72      20.778  11.875  31.048  1.00 44.95           O  
+ATOM    557  OD2 ASP A  72      18.714  12.172  30.475  1.00 46.95           O  
+ATOM    558  N   LYS A  73      18.980   7.236  28.572  1.00 22.27           N  
+ATOM    559  CA  LYS A  73      18.814   6.276  27.486  1.00 23.02           C  
+ATOM    560  C   LYS A  73      17.335   5.921  27.248  1.00 21.94           C  
+ATOM    561  O   LYS A  73      16.999   5.369  26.152  1.00 20.49           O  
+ATOM    562  CB  LYS A  73      19.583   4.937  27.759  1.00 22.38           C  
+ATOM    563  CG  LYS A  73      21.082   4.882  27.425  1.00 25.62           C  
+ATOM    564  CD  LYS A  73      21.861   3.734  28.060  1.00 22.28           C  
+ATOM    565  CE  LYS A  73      23.377   4.053  28.000  1.00 29.39           C  
+ATOM    566  NZ  LYS A  73      24.304   3.065  28.584  1.00 29.14           N  
+ATOM    567  N   ILE A  74      16.470   6.077  28.259  1.00 21.69           N  
+ATOM    568  CA  ILE A  74      15.062   5.732  28.041  1.00 20.23           C  
+ATOM    569  C   ILE A  74      14.238   6.915  27.543  1.00 20.98           C  
+ATOM    570  O   ILE A  74      13.084   6.759  27.075  1.00 18.58           O  
+ATOM    571  CB  ILE A  74      14.428   4.947  29.262  1.00 20.78           C  
+ATOM    572  CG1 ILE A  74      14.654   5.614  30.588  1.00 24.87           C  
+ATOM    573  CG2 ILE A  74      15.127   3.559  29.424  1.00 19.29           C  
+ATOM    574  CD1 ILE A  74      13.774   6.718  30.854  1.00 28.43           C  
+ATOM    575  N   ARG A  75      14.820   8.117  27.549  1.00 19.51           N  
+ATOM    576  CA  ARG A  75      14.019   9.285  27.231  1.00 22.13           C  
+ATOM    577  C   ARG A  75      13.510   9.343  25.795  1.00 22.62           C  
+ATOM    578  O   ARG A  75      12.463   9.975  25.594  1.00 22.11           O  
+ATOM    579  CB  ARG A  75      14.709  10.603  27.583  1.00 24.67           C  
+ATOM    580  CG  ARG A  75      15.033  10.778  29.036  1.00 26.91           C  
+ATOM    581  CD  ARG A  75      15.448  12.208  29.357  1.00 36.45           C  
+ATOM    582  NE  ARG A  75      15.393  12.370  30.802  1.00 39.35           N  
+ATOM    583  CZ  ARG A  75      15.046  13.460  31.427  1.00 39.65           C  
+ATOM    584  NH1 ARG A  75      14.747  14.584  30.747  1.00 39.58           N  
+ATOM    585  NH2 ARG A  75      15.035  13.427  32.751  1.00 36.71           N  
+ATOM    586  N   PRO A  76      14.200   8.779  24.802  1.00 22.96           N  
+ATOM    587  CA  PRO A  76      13.607   8.703  23.458  1.00 23.18           C  
+ATOM    588  C   PRO A  76      12.222   8.063  23.437  1.00 22.99           C  
+ATOM    589  O   PRO A  76      11.395   8.430  22.600  1.00 21.97           O  
+ATOM    590  CB  PRO A  76      14.590   7.833  22.668  1.00 24.55           C  
+ATOM    591  CG  PRO A  76      15.957   8.027  23.337  1.00 24.53           C  
+ATOM    592  CD  PRO A  76      15.599   8.299  24.805  1.00 24.07           C  
+ATOM    593  N   LEU A  77      11.959   7.138  24.373  1.00 21.35           N  
+ATOM    594  CA  LEU A  77      10.693   6.455  24.425  1.00 19.83           C  
+ATOM    595  C   LEU A  77       9.505   7.364  24.796  1.00 21.13           C  
+ATOM    596  O   LEU A  77       8.379   6.979  24.599  1.00 22.06           O  
+ATOM    597  CB  LEU A  77      10.763   5.277  25.421  1.00 19.60           C  
+ATOM    598  CG  LEU A  77      11.761   4.129  25.145  1.00 16.31           C  
+ATOM    599  CD1 LEU A  77      11.789   3.138  26.336  1.00 16.01           C  
+ATOM    600  CD2 LEU A  77      11.475   3.372  23.957  1.00 18.30           C  
+ATOM    601  N   TRP A  78       9.775   8.492  25.382  1.00 21.49           N  
+ATOM    602  CA  TRP A  78       8.746   9.401  25.906  1.00 24.39           C  
+ATOM    603  C   TRP A  78       8.111  10.223  24.805  1.00 25.96           C  
+ATOM    604  O   TRP A  78       7.134  10.902  25.011  1.00 26.11           O  
+ATOM    605  CB  TRP A  78       9.403  10.410  26.767  1.00 24.40           C  
+ATOM    606  CG  TRP A  78      10.037   9.938  27.977  1.00 24.71           C  
+ATOM    607  CD1 TRP A  78      10.011   8.648  28.465  1.00 22.84           C  
+ATOM    608  CD2 TRP A  78      10.695  10.720  28.940  1.00 23.02           C  
+ATOM    609  NE1 TRP A  78      10.690   8.594  29.637  1.00 20.67           N  
+ATOM    610  CE2 TRP A  78      11.061   9.847  30.009  1.00 23.67           C  
+ATOM    611  CE3 TRP A  78      10.978  12.073  29.070  1.00 28.25           C  
+ATOM    612  CZ2 TRP A  78      11.757  10.273  31.130  1.00 24.50           C  
+ATOM    613  CZ3 TRP A  78      11.667  12.514  30.200  1.00 25.57           C  
+ATOM    614  CH2 TRP A  78      12.053  11.614  31.223  1.00 24.92           C  
+ATOM    615  N   ARG A  79       8.761  10.243  23.653  1.00 27.54           N  
+ATOM    616  CA  ARG A  79       8.503  11.274  22.666  1.00 29.82           C  
+ATOM    617  C   ARG A  79       7.023  11.327  22.229  1.00 29.79           C  
+ATOM    618  O   ARG A  79       6.469  12.426  22.198  1.00 29.29           O  
+ATOM    619  CB  ARG A  79       9.489  11.146  21.472  1.00 30.93           C  
+ATOM    620  CG  ARG A  79      10.788  11.983  21.716  1.00 35.74           C  
+ATOM    621  CD  ARG A  79      11.919  11.784  20.660  1.00 42.70           C  
+ATOM    622  NE  ARG A  79      11.952  10.373  20.243  1.00 48.60           N  
+ATOM    623  CZ  ARG A  79      12.972   9.778  19.644  1.00 52.07           C  
+ATOM    624  NH1 ARG A  79      14.097  10.460  19.330  1.00 52.02           N  
+ATOM    625  NH2 ARG A  79      12.851   8.489  19.348  1.00 51.27           N  
+ATOM    626  N   HIS A  80       6.381  10.199  21.929  1.00 30.43           N  
+ATOM    627  CA  HIS A  80       4.984  10.266  21.443  1.00 32.93           C  
+ATOM    628  C   HIS A  80       3.988  10.795  22.514  1.00 31.72           C  
+ATOM    629  O   HIS A  80       2.919  11.363  22.172  1.00 31.74           O  
+ATOM    630  CB  HIS A  80       4.488   8.970  20.774  1.00 34.94           C  
+ATOM    631  CG  HIS A  80       3.719   8.033  21.668  1.00 40.92           C  
+ATOM    632  ND1 HIS A  80       2.345   8.107  21.841  1.00 47.16           N  
+ATOM    633  CD2 HIS A  80       4.131   6.960  22.392  1.00 46.48           C  
+ATOM    634  CE1 HIS A  80       1.962   7.155  22.674  1.00 48.87           C  
+ATOM    635  NE2 HIS A  80       3.024   6.445  23.022  1.00 48.76           N  
+ATOM    636  N   TYR A  81       4.324  10.596  23.788  1.00 29.02           N  
+ATOM    637  CA  TYR A  81       3.479  11.090  24.846  1.00 28.23           C  
+ATOM    638  C   TYR A  81       3.613  12.608  24.973  1.00 28.62           C  
+ATOM    639  O   TYR A  81       2.752  13.259  25.526  1.00 29.04           O  
+ATOM    640  CB  TYR A  81       3.855  10.448  26.180  1.00 27.20           C  
+ATOM    641  CG  TYR A  81       3.511   8.955  26.241  1.00 28.01           C  
+ATOM    642  CD1 TYR A  81       2.222   8.541  26.478  1.00 26.78           C  
+ATOM    643  CD2 TYR A  81       4.472   7.988  26.080  1.00 21.96           C  
+ATOM    644  CE1 TYR A  81       1.883   7.166  26.527  1.00 23.04           C  
+ATOM    645  CE2 TYR A  81       4.163   6.666  26.170  1.00 25.15           C  
+ATOM    646  CZ  TYR A  81       2.848   6.251  26.408  1.00 23.30           C  
+ATOM    647  OH  TYR A  81       2.586   4.904  26.468  1.00 23.20           O  
+ATOM    648  N   PHE A  82       4.728  13.171  24.550  1.00 29.50           N  
+ATOM    649  CA  PHE A  82       4.906  14.628  24.648  1.00 31.81           C  
+ATOM    650  C   PHE A  82       4.233  15.286  23.435  1.00 33.73           C  
+ATOM    651  O   PHE A  82       4.007  16.496  23.404  1.00 33.00           O  
+ATOM    652  CB  PHE A  82       6.382  14.993  24.719  1.00 31.51           C  
+ATOM    653  CG  PHE A  82       7.058  14.619  25.988  1.00 30.88           C  
+ATOM    654  CD1 PHE A  82       6.372  14.061  27.065  1.00 30.92           C  
+ATOM    655  CD2 PHE A  82       8.367  14.858  26.136  1.00 35.59           C  
+ATOM    656  CE1 PHE A  82       7.050  13.738  28.239  1.00 27.88           C  
+ATOM    657  CE2 PHE A  82       9.030  14.558  27.298  1.00 37.27           C  
+ATOM    658  CZ  PHE A  82       8.290  13.986  28.388  1.00 34.66           C  
+ATOM    659  N   GLN A  83       3.829  14.469  22.476  1.00 37.39           N  
+ATOM    660  CA  GLN A  83       3.201  14.984  21.279  1.00 39.06           C  
+ATOM    661  C   GLN A  83       1.872  15.647  21.520  1.00 39.25           C  
+ATOM    662  O   GLN A  83       1.568  16.606  20.878  1.00 41.28           O  
+ATOM    663  CB  GLN A  83       2.999  13.910  20.203  1.00 40.70           C  
+ATOM    664  CG  GLN A  83       4.218  13.689  19.338  1.00 42.76           C  
+ATOM    665  CD  GLN A  83       3.989  12.595  18.294  1.00 45.89           C  
+ATOM    666  OE1 GLN A  83       2.843  12.287  17.926  1.00 46.61           O  
+ATOM    667  NE2 GLN A  83       5.077  12.007  17.835  1.00 46.93           N  
+ATOM    668  N   ASN A  84       0.970  15.236  22.339  1.00 38.11           N  
+ATOM    669  CA  ASN A  84      -0.184  16.144  22.167  1.00 39.45           C  
+ATOM    670  C   ASN A  84      -0.375  16.918  23.453  1.00 36.30           C  
+ATOM    671  O   ASN A  84      -1.380  16.745  24.085  1.00 36.21           O  
+ATOM    672  CB  ASN A  84      -1.476  15.386  21.734  1.00 40.84           C  
+ATOM    673  CG  ASN A  84      -2.690  16.297  21.651  1.00 44.24           C  
+ATOM    674  OD1 ASN A  84      -3.758  15.996  22.209  1.00 52.23           O  
+ATOM    675  ND2 ASN A  84      -2.540  17.416  20.959  1.00 50.51           N  
+ATOM    676  N   THR A  85       0.588  17.784  23.808  1.00 34.56           N  
+ATOM    677  CA  THR A  85       0.635  18.388  25.151  1.00 30.79           C  
+ATOM    678  C   THR A  85       0.528  19.857  25.020  1.00 28.57           C  
+ATOM    679  O   THR A  85       1.347  20.483  24.333  1.00 28.13           O  
+ATOM    680  CB  THR A  85       1.963  18.053  25.802  1.00 31.79           C  
+ATOM    681  OG1 THR A  85       2.122  16.662  25.778  1.00 34.27           O  
+ATOM    682  CG2 THR A  85       1.966  18.430  27.280  1.00 27.19           C  
+ATOM    683  N   GLN A  86      -0.491  20.439  25.640  1.00 23.55           N  
+ATOM    684  CA  GLN A  86      -0.669  21.853  25.508  1.00 24.18           C  
+ATOM    685  C   GLN A  86       0.005  22.602  26.657  1.00 20.31           C  
+ATOM    686  O   GLN A  86       0.178  23.800  26.543  1.00 19.85           O  
+ATOM    687  CB  GLN A  86      -2.158  22.211  25.428  1.00 25.18           C  
+ATOM    688  CG  GLN A  86      -2.801  21.818  24.057  1.00 27.62           C  
+ATOM    689  CD  GLN A  86      -2.899  20.328  23.906  1.00 31.40           C  
+ATOM    690  OE1 GLN A  86      -3.356  19.652  24.803  1.00 31.96           O  
+ATOM    691  NE2 GLN A  86      -2.451  19.809  22.788  1.00 34.73           N  
+ATOM    692  N   GLY A  87       0.297  21.914  27.743  1.00 19.51           N  
+ATOM    693  CA  GLY A  87       0.856  22.597  28.938  1.00 20.90           C  
+ATOM    694  C   GLY A  87       1.693  21.694  29.793  1.00 19.47           C  
+ATOM    695  O   GLY A  87       1.560  20.429  29.829  1.00 18.48           O  
+ATOM    696  N   LEU A  88       2.643  22.318  30.475  1.00 17.93           N  
+ATOM    697  CA  LEU A  88       3.524  21.656  31.376  1.00 17.64           C  
+ATOM    698  C   LEU A  88       3.452  22.418  32.711  1.00 18.53           C  
+ATOM    699  O   LEU A  88       3.572  23.660  32.727  1.00 18.31           O  
+ATOM    700  CB  LEU A  88       4.978  21.795  30.833  1.00 18.23           C  
+ATOM    701  CG  LEU A  88       6.071  21.186  31.681  1.00 24.17           C  
+ATOM    702  CD1 LEU A  88       5.872  19.676  31.828  1.00 28.63           C  
+ATOM    703  CD2 LEU A  88       7.524  21.424  31.112  1.00 27.23           C  
+ATOM    704  N   ILE A  89       3.206  21.710  33.782  1.00 17.02           N  
+ATOM    705  CA  ILE A  89       3.242  22.268  35.087  1.00 17.37           C  
+ATOM    706  C   ILE A  89       4.545  21.748  35.725  1.00 17.64           C  
+ATOM    707  O   ILE A  89       4.785  20.533  35.848  1.00 18.98           O  
+ATOM    708  CB  ILE A  89       2.012  21.869  35.901  1.00 17.92           C  
+ATOM    709  CG1 ILE A  89       0.739  22.468  35.341  1.00 18.34           C  
+ATOM    710  CG2 ILE A  89       2.209  22.282  37.360  1.00 20.06           C  
+ATOM    711  CD1 ILE A  89      -0.587  22.028  36.053  1.00 21.43           C  
+ATOM    712  N   PHE A  90       5.386  22.657  36.185  1.00 16.26           N  
+ATOM    713  CA  PHE A  90       6.656  22.283  36.800  1.00 16.20           C  
+ATOM    714  C   PHE A  90       6.510  22.625  38.238  1.00 16.46           C  
+ATOM    715  O   PHE A  90       6.282  23.791  38.555  1.00 17.14           O  
+ATOM    716  CB  PHE A  90       7.831  23.051  36.204  1.00 17.88           C  
+ATOM    717  CG  PHE A  90       9.149  22.516  36.688  1.00 19.22           C  
+ATOM    718  CD1 PHE A  90       9.674  21.345  36.137  1.00 21.27           C  
+ATOM    719  CD2 PHE A  90       9.766  23.073  37.691  1.00 22.88           C  
+ATOM    720  CE1 PHE A  90      10.878  20.778  36.600  1.00 22.65           C  
+ATOM    721  CE2 PHE A  90      10.958  22.489  38.181  1.00 25.96           C  
+ATOM    722  CZ  PHE A  90      11.481  21.318  37.607  1.00 24.83           C  
+ATOM    723  N   VAL A  91       6.659  21.660  39.135  1.00 16.01           N  
+ATOM    724  CA  VAL A  91       6.478  21.907  40.549  1.00 15.92           C  
+ATOM    725  C   VAL A  91       7.859  21.857  41.209  1.00 16.19           C  
+ATOM    726  O   VAL A  91       8.671  20.956  40.951  1.00 16.10           O  
+ATOM    727  CB  VAL A  91       5.577  20.801  41.177  1.00 15.93           C  
+ATOM    728  CG1 VAL A  91       5.362  21.073  42.641  1.00 18.79           C  
+ATOM    729  CG2 VAL A  91       4.227  20.700  40.350  1.00 16.10           C  
+ATOM    730  N   VAL A  92       8.151  22.830  42.035  1.00 17.55           N  
+ATOM    731  CA  VAL A  92       9.461  22.906  42.706  1.00 17.66           C  
+ATOM    732  C   VAL A  92       9.253  23.068  44.208  1.00 17.61           C  
+ATOM    733  O   VAL A  92       8.384  23.792  44.657  1.00 18.62           O  
+ATOM    734  CB  VAL A  92      10.357  24.017  42.083  1.00 20.19           C  
+ATOM    735  CG1 VAL A  92       9.745  25.336  42.266  1.00 23.84           C  
+ATOM    736  CG2 VAL A  92      11.793  24.002  42.692  1.00 23.25           C  
+ATOM    737  N   ASP A  93      10.068  22.392  44.990  1.00 19.40           N  
+ATOM    738  CA  ASP A  93      10.125  22.561  46.432  1.00 16.95           C  
+ATOM    739  C   ASP A  93      10.929  23.832  46.738  1.00 17.69           C  
+ATOM    740  O   ASP A  93      12.162  23.895  46.619  1.00 15.96           O  
+ATOM    741  CB  ASP A  93      10.703  21.318  47.091  1.00 17.97           C  
+ATOM    742  CG  ASP A  93      10.829  21.459  48.596  1.00 17.55           C  
+ATOM    743  OD1 ASP A  93      10.651  22.615  49.108  1.00 20.64           O  
+ATOM    744  OD2 ASP A  93      11.041  20.461  49.373  1.00 22.27           O  
+ATOM    745  N   SER A  94      10.213  24.891  47.054  1.00 16.92           N  
+ATOM    746  CA  SER A  94      10.872  26.165  47.181  1.00 20.14           C  
+ATOM    747  C   SER A  94      11.727  26.278  48.432  1.00 19.81           C  
+ATOM    748  O   SER A  94      12.395  27.293  48.581  1.00 19.80           O  
+ATOM    749  CB  SER A  94       9.861  27.304  47.228  1.00 20.31           C  
+ATOM    750  OG  SER A  94       8.940  27.267  46.166  1.00 22.10           O  
+ATOM    751  N   ASN A  95      11.622  25.312  49.363  1.00 20.96           N  
+ATOM    752  CA  ASN A  95      12.433  25.301  50.570  1.00 21.64           C  
+ATOM    753  C   ASN A  95      13.759  24.549  50.314  1.00 23.02           C  
+ATOM    754  O   ASN A  95      14.719  24.648  51.110  1.00 24.38           O  
+ATOM    755  CB  ASN A  95      11.658  24.632  51.722  1.00 21.87           C  
+ATOM    756  CG  ASN A  95      12.399  24.658  53.031  1.00 21.06           C  
+ATOM    757  OD1 ASN A  95      12.628  23.594  53.679  1.00 25.93           O  
+ATOM    758  ND2 ASN A  95      12.677  25.829  53.494  1.00 13.79           N  
+ATOM    759  N   ASP A  96      13.854  23.830  49.189  1.00 23.24           N  
+ATOM    760  CA  ASP A  96      15.003  22.962  48.953  1.00 25.61           C  
+ATOM    761  C   ASP A  96      16.056  23.725  48.168  1.00 24.51           C  
+ATOM    762  O   ASP A  96      16.194  23.619  46.946  1.00 24.29           O  
+ATOM    763  CB  ASP A  96      14.566  21.662  48.263  1.00 24.71           C  
+ATOM    764  CG  ASP A  96      15.589  20.562  48.389  1.00 30.09           C  
+ATOM    765  OD1 ASP A  96      16.778  20.875  48.606  1.00 30.29           O  
+ATOM    766  OD2 ASP A  96      15.303  19.357  48.248  1.00 31.96           O  
+ATOM    767  N   ARG A  97      16.820  24.500  48.881  1.00 24.81           N  
+ATOM    768  CA  ARG A  97      17.796  25.344  48.255  1.00 27.26           C  
+ATOM    769  C   ARG A  97      18.929  24.529  47.648  1.00 28.51           C  
+ATOM    770  O   ARG A  97      19.465  24.957  46.628  1.00 29.16           O  
+ATOM    771  CB  ARG A  97      18.300  26.385  49.254  1.00 28.09           C  
+ATOM    772  CG  ARG A  97      17.262  27.463  49.511  1.00 28.45           C  
+ATOM    773  CD  ARG A  97      17.597  28.318  50.793  1.00 33.98           C  
+ATOM    774  NE  ARG A  97      16.485  29.206  51.143  1.00 28.67           N  
+ATOM    775  CZ  ARG A  97      16.319  30.363  50.616  1.00 28.16           C  
+ATOM    776  NH1 ARG A  97      17.166  30.815  49.673  1.00 30.70           N  
+ATOM    777  NH2 ARG A  97      15.297  31.108  50.973  1.00 29.94           N  
+ATOM    778  N   GLU A  98      19.229  23.341  48.198  1.00 28.72           N  
+ATOM    779  CA  GLU A  98      20.315  22.491  47.659  1.00 29.74           C  
+ATOM    780  C   GLU A  98      19.989  21.810  46.360  1.00 28.27           C  
+ATOM    781  O   GLU A  98      20.900  21.340  45.671  1.00 26.30           O  
+ATOM    782  CB  GLU A  98      20.729  21.357  48.636  1.00 31.94           C  
+ATOM    783  CG  GLU A  98      21.438  21.818  49.920  1.00 37.47           C  
+ATOM    784  CD  GLU A  98      20.689  22.908  50.659  1.00 44.31           C  
+ATOM    785  OE1 GLU A  98      19.446  22.702  50.918  1.00 50.61           O  
+ATOM    786  OE2 GLU A  98      21.329  23.972  50.952  1.00 48.07           O  
+ATOM    787  N   ARG A  99      18.691  21.690  46.010  1.00 25.72           N  
+ATOM    788  CA  ARG A  99      18.359  20.988  44.802  1.00 25.01           C  
+ATOM    789  C   ARG A  99      17.739  21.937  43.765  1.00 24.14           C  
+ATOM    790  O   ARG A  99      17.306  21.472  42.726  1.00 21.33           O  
+ATOM    791  CB  ARG A  99      17.423  19.807  45.072  1.00 26.26           C  
+ATOM    792  CG  ARG A  99      18.026  18.551  45.785  1.00 30.03           C  
+ATOM    793  CD  ARG A  99      16.915  17.636  46.383  1.00 37.83           C  
+ATOM    794  NE  ARG A  99      16.427  16.558  45.524  1.00 40.30           N  
+ATOM    795  CZ  ARG A  99      15.165  16.032  45.572  1.00 44.19           C  
+ATOM    796  NH1 ARG A  99      14.246  16.461  46.418  1.00 43.76           N  
+ATOM    797  NH2 ARG A  99      14.820  15.046  44.777  1.00 46.78           N  
+ATOM    798  N   VAL A 100      17.727  23.230  44.021  1.00 24.20           N  
+ATOM    799  CA  VAL A 100      17.077  24.141  43.042  1.00 24.06           C  
+ATOM    800  C   VAL A 100      17.773  24.154  41.681  1.00 23.44           C  
+ATOM    801  O   VAL A 100      17.104  24.273  40.646  1.00 21.48           O  
+ATOM    802  CB  VAL A 100      16.878  25.575  43.603  1.00 25.15           C  
+ATOM    803  CG1 VAL A 100      18.200  26.361  43.728  1.00 29.34           C  
+ATOM    804  CG2 VAL A 100      15.741  26.342  42.800  1.00 26.40           C  
+ATOM    805  N   ASN A 101      19.111  24.008  41.654  1.00 21.67           N  
+ATOM    806  CA  ASN A 101      19.799  23.923  40.370  1.00 22.70           C  
+ATOM    807  C   ASN A 101      19.492  22.636  39.657  1.00 22.14           C  
+ATOM    808  O   ASN A 101      19.265  22.666  38.443  1.00 21.96           O  
+ATOM    809  CB  ASN A 101      21.328  24.217  40.440  1.00 24.03           C  
+ATOM    810  CG  ASN A 101      21.915  24.437  39.020  1.00 30.66           C  
+ATOM    811  OD1 ASN A 101      22.639  23.564  38.514  1.00 39.26           O  
+ATOM    812  ND2 ASN A 101      21.533  25.568  38.361  1.00 27.91           N  
+ATOM    813  N   GLU A 102      19.330  21.523  40.387  1.00 21.50           N  
+ATOM    814  CA  GLU A 102      18.889  20.263  39.794  1.00 22.70           C  
+ATOM    815  C   GLU A 102      17.480  20.382  39.189  1.00 21.12           C  
+ATOM    816  O   GLU A 102      17.214  19.896  38.072  1.00 21.73           O  
+ATOM    817  CB  GLU A 102      18.926  19.106  40.802  1.00 24.04           C  
+ATOM    818  CG  GLU A 102      18.516  17.750  40.245  1.00 28.13           C  
+ATOM    819  CD  GLU A 102      18.443  16.654  41.303  1.00 31.50           C  
+ATOM    820  OE1 GLU A 102      18.918  16.883  42.441  1.00 36.67           O  
+ATOM    821  OE2 GLU A 102      17.865  15.594  40.977  1.00 33.62           O  
+ATOM    822  N   ALA A 103      16.604  21.110  39.877  1.00 20.08           N  
+ATOM    823  CA  ALA A 103      15.278  21.375  39.320  1.00 19.19           C  
+ATOM    824  C   ALA A 103      15.394  22.225  38.044  1.00 17.67           C  
+ATOM    825  O   ALA A 103      14.763  21.935  37.013  1.00 19.47           O  
+ATOM    826  CB  ALA A 103      14.369  22.093  40.405  1.00 19.66           C  
+ATOM    827  N   ARG A 104      16.195  23.279  38.079  1.00 19.86           N  
+ATOM    828  CA  ARG A 104      16.390  24.074  36.874  1.00 19.59           C  
+ATOM    829  C   ARG A 104      16.850  23.271  35.710  1.00 19.06           C  
+ATOM    830  O   ARG A 104      16.346  23.424  34.607  1.00 18.72           O  
+ATOM    831  CB  ARG A 104      17.428  25.169  37.097  1.00 19.64           C  
+ATOM    832  CG  ARG A 104      17.722  26.081  35.931  1.00 23.28           C  
+ATOM    833  CD  ARG A 104      18.939  27.037  36.193  1.00 29.09           C  
+ATOM    834  NE  ARG A 104      19.347  27.276  34.853  1.00 42.13           N  
+ATOM    835  CZ  ARG A 104      20.334  26.678  34.247  1.00 39.94           C  
+ATOM    836  NH1 ARG A 104      21.207  25.914  34.891  1.00 43.27           N  
+ATOM    837  NH2 ARG A 104      20.476  26.940  32.975  1.00 49.47           N  
+ATOM    838  N   GLU A 105      17.804  22.388  35.911  1.00 20.61           N  
+ATOM    839  CA  GLU A 105      18.258  21.528  34.799  1.00 23.55           C  
+ATOM    840  C   GLU A 105      17.209  20.530  34.250  1.00 24.03           C  
+ATOM    841  O   GLU A 105      17.075  20.313  33.055  1.00 23.07           O  
+ATOM    842  CB  GLU A 105      19.540  20.824  35.248  1.00 25.23           C  
+ATOM    843  CG  GLU A 105      20.699  21.806  35.410  1.00 28.75           C  
+ATOM    844  CD  GLU A 105      22.081  21.126  35.433  1.00 38.78           C  
+ATOM    845  OE1 GLU A 105      22.167  19.970  34.979  1.00 42.76           O  
+ATOM    846  OE2 GLU A 105      23.059  21.744  35.941  1.00 39.20           O  
+ATOM    847  N   GLU A 106      16.406  19.964  35.125  1.00 23.10           N  
+ATOM    848  CA  GLU A 106      15.316  19.147  34.672  1.00 23.98           C  
+ATOM    849  C   GLU A 106      14.295  19.935  33.842  1.00 21.62           C  
+ATOM    850  O   GLU A 106      13.871  19.474  32.792  1.00 22.78           O  
+ATOM    851  CB  GLU A 106      14.583  18.492  35.818  1.00 25.14           C  
+ATOM    852  CG  GLU A 106      13.525  17.494  35.248  1.00 29.88           C  
+ATOM    853  CD  GLU A 106      14.121  16.481  34.189  1.00 36.89           C  
+ATOM    854  OE1 GLU A 106      13.636  16.499  32.952  1.00 35.92           O  
+ATOM    855  OE2 GLU A 106      15.109  15.715  34.570  1.00 25.79           O  
+ATOM    856  N   LEU A 107      13.888  21.090  34.329  1.00 19.94           N  
+ATOM    857  CA  LEU A 107      13.018  21.982  33.565  1.00 19.86           C  
+ATOM    858  C   LEU A 107      13.600  22.299  32.244  1.00 22.13           C  
+ATOM    859  O   LEU A 107      12.920  22.209  31.206  1.00 20.95           O  
+ATOM    860  CB  LEU A 107      12.681  23.236  34.345  1.00 18.80           C  
+ATOM    861  CG  LEU A 107      11.877  24.349  33.639  1.00 19.57           C  
+ATOM    862  CD1 LEU A 107      10.550  23.807  33.224  1.00 20.35           C  
+ATOM    863  CD2 LEU A 107      11.675  25.530  34.494  1.00 25.10           C  
+ATOM    864  N   MET A 108      14.859  22.694  32.222  1.00 21.40           N  
+ATOM    865  CA  MET A 108      15.450  23.074  30.957  1.00 24.60           C  
+ATOM    866  C   MET A 108      15.543  21.937  29.919  1.00 25.65           C  
+ATOM    867  O   MET A 108      15.373  22.174  28.752  1.00 26.50           O  
+ATOM    868  CB  MET A 108      16.810  23.769  31.132  1.00 25.01           C  
+ATOM    869  CG  MET A 108      16.716  25.150  31.744  1.00 31.00           C  
+ATOM    870  SD  MET A 108      15.428  26.254  31.059  1.00 35.85           S  
+ATOM    871  CE  MET A 108      15.365  27.471  32.286  1.00 44.47           C  
+ATOM    872  N   ARG A 109      15.765  20.709  30.349  1.00 27.00           N  
+ATOM    873  CA  ARG A 109      15.733  19.565  29.476  1.00 29.95           C  
+ATOM    874  C   ARG A 109      14.333  19.225  28.977  1.00 30.71           C  
+ATOM    875  O   ARG A 109      14.192  18.885  27.819  1.00 33.91           O  
+ATOM    876  CB  ARG A 109      16.274  18.339  30.196  1.00 32.65           C  
+ATOM    877  CG  ARG A 109      17.793  18.285  30.359  1.00 36.37           C  
+ATOM    878  CD  ARG A 109      18.268  16.836  30.601  1.00 45.75           C  
+ATOM    879  NE  ARG A 109      17.912  16.401  31.940  1.00 52.60           N  
+ATOM    880  CZ  ARG A 109      18.330  15.271  32.504  1.00 58.32           C  
+ATOM    881  NH1 ARG A 109      19.073  14.400  31.810  1.00 57.65           N  
+ATOM    882  NH2 ARG A 109      17.980  14.999  33.761  1.00 59.67           N  
+ATOM    883  N   MET A 110      13.302  19.325  29.812  1.00 28.49           N  
+ATOM    884  CA  MET A 110      11.923  19.126  29.335  1.00 28.80           C  
+ATOM    885  C   MET A 110      11.627  20.221  28.252  1.00 27.85           C  
+ATOM    886  O   MET A 110      10.999  19.936  27.229  1.00 29.75           O  
+ATOM    887  CB  MET A 110      10.915  19.300  30.451  1.00 28.59           C  
+ATOM    888  CG  MET A 110      10.784  18.170  31.525  1.00 33.81           C  
+ATOM    889  SD  MET A 110      10.173  16.662  30.836  1.00 38.03           S  
+ATOM    890  CE  MET A 110       8.858  17.179  30.130  1.00 37.76           C  
+ATOM    891  N   LEU A 111      12.052  21.469  28.496  1.00 26.16           N  
+ATOM    892  CA  LEU A 111      11.760  22.582  27.576  1.00 24.95           C  
+ATOM    893  C   LEU A 111      12.613  22.525  26.281  1.00 28.81           C  
+ATOM    894  O   LEU A 111      12.314  23.234  25.337  1.00 28.00           O  
+ATOM    895  CB  LEU A 111      11.941  23.928  28.223  1.00 24.83           C  
+ATOM    896  CG  LEU A 111      11.054  24.333  29.428  1.00 22.37           C  
+ATOM    897  CD1 LEU A 111      11.349  25.698  29.890  1.00 24.88           C  
+ATOM    898  CD2 LEU A 111       9.589  24.237  29.086  1.00 26.84           C  
+ATOM    899  N   ALA A 112      13.665  21.721  26.251  1.00 29.63           N  
+ATOM    900  CA  ALA A 112      14.304  21.413  24.958  1.00 32.27           C  
+ATOM    901  C   ALA A 112      13.649  20.204  24.208  1.00 33.20           C  
+ATOM    902  O   ALA A 112      13.968  19.893  23.052  1.00 33.57           O  
+ATOM    903  CB  ALA A 112      15.819  21.279  25.138  1.00 32.30           C  
+ATOM    904  N   GLU A 113      12.672  19.518  24.789  1.00 34.77           N  
+ATOM    905  CA  GLU A 113      11.954  18.539  23.956  1.00 36.06           C  
+ATOM    906  C   GLU A 113      11.274  19.300  22.785  1.00 35.86           C  
+ATOM    907  O   GLU A 113      10.466  20.187  23.006  1.00 34.74           O  
+ATOM    908  CB  GLU A 113      10.938  17.759  24.797  1.00 36.50           C  
+ATOM    909  CG  GLU A 113      11.603  16.955  25.937  1.00 39.78           C  
+ATOM    910  CD  GLU A 113      12.002  15.557  25.509  1.00 45.45           C  
+ATOM    911  OE1 GLU A 113      11.544  15.102  24.419  1.00 44.31           O  
+ATOM    912  OE2 GLU A 113      12.761  14.903  26.274  1.00 51.30           O  
+ATOM    913  N   ASP A 114      11.666  19.019  21.545  1.00 35.82           N  
+ATOM    914  CA  ASP A 114      10.985  19.580  20.378  1.00 34.48           C  
+ATOM    915  C   ASP A 114       9.466  19.391  20.485  1.00 31.49           C  
+ATOM    916  O   ASP A 114       8.695  20.246  20.088  1.00 29.52           O  
+ATOM    917  CB  ASP A 114      11.498  18.904  19.073  1.00 36.45           C  
+ATOM    918  CG  ASP A 114      10.791  19.450  17.799  1.00 41.26           C  
+ATOM    919  OD1 ASP A 114      10.787  20.698  17.614  1.00 44.17           O  
+ATOM    920  OD2 ASP A 114      10.180  18.709  16.956  1.00 48.97           O  
+ATOM    921  N   GLU A 115       9.008  18.272  21.031  1.00 30.60           N  
+ATOM    922  CA  GLU A 115       7.584  17.974  21.023  1.00 30.10           C  
+ATOM    923  C   GLU A 115       6.796  18.929  21.947  1.00 29.35           C  
+ATOM    924  O   GLU A 115       5.609  19.101  21.783  1.00 28.55           O  
+ATOM    925  CB  GLU A 115       7.312  16.471  21.373  1.00 32.49           C  
+ATOM    926  CG  GLU A 115       8.062  15.461  20.443  1.00 35.32           C  
+ATOM    927  CD  GLU A 115       9.609  15.378  20.718  1.00 42.59           C  
+ATOM    928  OE1 GLU A 115      10.059  15.815  21.829  1.00 42.36           O  
+ATOM    929  OE2 GLU A 115      10.413  14.845  19.852  1.00 43.93           O  
+ATOM    930  N   LEU A 116       7.488  19.549  22.884  1.00 27.81           N  
+ATOM    931  CA  LEU A 116       6.871  20.530  23.794  1.00 28.43           C  
+ATOM    932  C   LEU A 116       7.038  21.950  23.393  1.00 27.40           C  
+ATOM    933  O   LEU A 116       6.758  22.836  24.200  1.00 26.39           O  
+ATOM    934  CB  LEU A 116       7.433  20.306  25.211  1.00 27.23           C  
+ATOM    935  CG  LEU A 116       6.997  18.944  25.758  1.00 31.32           C  
+ATOM    936  CD1 LEU A 116       7.688  18.669  27.117  1.00 33.94           C  
+ATOM    937  CD2 LEU A 116       5.453  18.899  25.833  1.00 30.76           C  
+ATOM    938  N   ARG A 117       7.461  22.208  22.135  1.00 27.43           N  
+ATOM    939  CA  ARG A 117       7.806  23.560  21.718  1.00 28.17           C  
+ATOM    940  C   ARG A 117       6.706  24.576  21.978  1.00 26.74           C  
+ATOM    941  O   ARG A 117       6.999  25.700  22.346  1.00 26.90           O  
+ATOM    942  CB  ARG A 117       8.298  23.630  20.233  1.00 30.41           C  
+ATOM    943  CG  ARG A 117       7.284  23.082  19.202  1.00 36.85           C  
+ATOM    944  CD  ARG A 117       7.810  22.967  17.711  1.00 44.75           C  
+ATOM    945  NE  ARG A 117       6.736  22.495  16.835  1.00 50.18           N  
+ATOM    946  CZ  ARG A 117       6.344  21.224  16.692  1.00 54.67           C  
+ATOM    947  NH1 ARG A 117       6.952  20.243  17.345  1.00 56.56           N  
+ATOM    948  NH2 ARG A 117       5.323  20.931  15.881  1.00 55.06           N  
+ATOM    949  N   ASP A 118       5.453  24.178  21.843  1.00 24.59           N  
+ATOM    950  CA  ASP A 118       4.352  25.098  21.905  1.00 26.06           C  
+ATOM    951  C   ASP A 118       3.578  25.052  23.275  1.00 23.75           C  
+ATOM    952  O   ASP A 118       2.566  25.718  23.464  1.00 24.91           O  
+ATOM    953  CB  ASP A 118       3.345  24.767  20.788  1.00 27.63           C  
+ATOM    954  CG  ASP A 118       3.848  25.098  19.396  1.00 32.63           C  
+ATOM    955  OD1 ASP A 118       4.787  25.936  19.194  1.00 39.70           O  
+ATOM    956  OD2 ASP A 118       3.276  24.584  18.411  1.00 41.88           O  
+ATOM    957  N   ALA A 119       4.014  24.234  24.185  1.00 23.47           N  
+ATOM    958  CA  ALA A 119       3.304  24.074  25.438  1.00 21.41           C  
+ATOM    959  C   ALA A 119       3.455  25.314  26.286  1.00 21.17           C  
+ATOM    960  O   ALA A 119       4.554  25.898  26.370  1.00 20.66           O  
+ATOM    961  CB  ALA A 119       3.843  22.924  26.149  1.00 21.34           C  
+ATOM    962  N   VAL A 120       2.421  25.652  27.048  1.00 22.12           N  
+ATOM    963  CA  VAL A 120       2.532  26.766  27.964  1.00 19.70           C  
+ATOM    964  C   VAL A 120       3.166  26.195  29.215  1.00 19.99           C  
+ATOM    965  O   VAL A 120       2.969  25.015  29.523  1.00 20.20           O  
+ATOM    966  CB  VAL A 120       1.160  27.410  28.285  1.00 22.48           C  
+ATOM    967  CG1 VAL A 120       0.496  27.980  26.962  1.00 21.77           C  
+ATOM    968  CG2 VAL A 120       0.278  26.462  28.967  1.00 26.30           C  
+ATOM    969  N   LEU A 121       3.814  27.046  29.994  1.00 17.42           N  
+ATOM    970  CA  LEU A 121       4.484  26.610  31.226  1.00 17.13           C  
+ATOM    971  C   LEU A 121       3.922  27.302  32.447  1.00 14.81           C  
+ATOM    972  O   LEU A 121       3.903  28.543  32.520  1.00 15.99           O  
+ATOM    973  CB  LEU A 121       5.993  26.910  31.114  1.00 16.33           C  
+ATOM    974  CG  LEU A 121       6.848  26.646  32.342  1.00 15.41           C  
+ATOM    975  CD1 LEU A 121       6.840  25.197  32.729  1.00 15.90           C  
+ATOM    976  CD2 LEU A 121       8.334  27.234  32.207  1.00 16.99           C  
+ATOM    977  N   LEU A 122       3.493  26.526  33.401  1.00 15.63           N  
+ATOM    978  CA  LEU A 122       3.075  27.010  34.750  1.00 14.76           C  
+ATOM    979  C   LEU A 122       3.990  26.436  35.745  1.00 15.05           C  
+ATOM    980  O   LEU A 122       4.102  25.151  35.886  1.00 17.40           O  
+ATOM    981  CB  LEU A 122       1.632  26.622  35.064  1.00 14.69           C  
+ATOM    982  CG  LEU A 122       1.073  26.865  36.451  1.00 16.16           C  
+ATOM    983  CD1 LEU A 122       1.180  28.365  36.751  1.00 16.30           C  
+ATOM    984  CD2 LEU A 122      -0.317  26.340  36.533  1.00 18.86           C  
+ATOM    985  N   VAL A 123       4.675  27.314  36.498  1.00 15.52           N  
+ATOM    986  CA  VAL A 123       5.544  26.881  37.564  1.00 15.66           C  
+ATOM    987  C   VAL A 123       4.814  27.057  38.905  1.00 15.71           C  
+ATOM    988  O   VAL A 123       4.322  28.138  39.199  1.00 17.91           O  
+ATOM    989  CB  VAL A 123       6.885  27.624  37.541  1.00 15.78           C  
+ATOM    990  CG1 VAL A 123       7.749  27.196  38.740  1.00 17.66           C  
+ATOM    991  CG2 VAL A 123       7.631  27.336  36.266  1.00 18.90           C  
+ATOM    992  N   PHE A 124       4.715  26.000  39.711  1.00 15.64           N  
+ATOM    993  CA  PHE A 124       4.255  26.128  41.071  1.00 15.71           C  
+ATOM    994  C   PHE A 124       5.499  26.138  41.980  1.00 16.78           C  
+ATOM    995  O   PHE A 124       6.282  25.167  42.058  1.00 19.87           O  
+ATOM    996  CB  PHE A 124       3.385  24.976  41.460  1.00 14.93           C  
+ATOM    997  CG  PHE A 124       1.965  25.035  40.902  1.00 19.09           C  
+ATOM    998  CD1 PHE A 124       1.199  26.235  40.966  1.00 23.54           C  
+ATOM    999  CD2 PHE A 124       1.354  23.905  40.446  1.00 20.32           C  
+ATOM   1000  CE1 PHE A 124      -0.185  26.236  40.589  1.00 22.98           C  
+ATOM   1001  CE2 PHE A 124       0.012  23.962  39.982  1.00 21.98           C  
+ATOM   1002  CZ  PHE A 124      -0.714  25.099  40.053  1.00 21.50           C  
+ATOM   1003  N   ALA A 125       5.667  27.248  42.652  1.00 16.65           N  
+ATOM   1004  CA  ALA A 125       6.740  27.439  43.608  1.00 15.68           C  
+ATOM   1005  C   ALA A 125       6.107  26.998  44.918  1.00 14.91           C  
+ATOM   1006  O   ALA A 125       5.487  27.771  45.661  1.00 16.65           O  
+ATOM   1007  CB  ALA A 125       7.164  28.906  43.633  1.00 17.89           C  
+ATOM   1008  N   ASN A 126       6.292  25.740  45.236  1.00 16.21           N  
+ATOM   1009  CA  ASN A 126       5.483  25.089  46.280  1.00 14.37           C  
+ATOM   1010  C   ASN A 126       6.171  25.166  47.596  1.00 17.33           C  
+ATOM   1011  O   ASN A 126       7.337  25.438  47.667  1.00 17.28           O  
+ATOM   1012  CB  ASN A 126       5.250  23.639  45.874  1.00 16.11           C  
+ATOM   1013  CG  ASN A 126       4.224  22.935  46.730  1.00 16.04           C  
+ATOM   1014  OD1 ASN A 126       3.228  23.596  47.133  1.00 17.31           O  
+ATOM   1015  ND2 ASN A 126       4.449  21.608  47.060  1.00 14.84           N  
+ATOM   1016  N   LYS A 127       5.443  24.879  48.648  1.00 16.96           N  
+ATOM   1017  CA  LYS A 127       5.969  24.820  50.034  1.00 16.08           C  
+ATOM   1018  C   LYS A 127       6.235  26.211  50.563  1.00 17.22           C  
+ATOM   1019  O   LYS A 127       7.099  26.417  51.405  1.00 17.93           O  
+ATOM   1020  CB  LYS A 127       7.143  23.873  50.281  1.00 17.49           C  
+ATOM   1021  CG  LYS A 127       6.999  22.497  49.627  1.00 18.81           C  
+ATOM   1022  CD  LYS A 127       7.736  21.428  50.297  1.00 18.72           C  
+ATOM   1023  CE  LYS A 127       7.668  20.098  49.568  1.00 20.39           C  
+ATOM   1024  NZ  LYS A 127       8.656  19.066  50.056  1.00 15.36           N  
+ATOM   1025  N   GLN A 128       5.427  27.173  50.114  1.00 16.48           N  
+ATOM   1026  CA  GLN A 128       5.531  28.536  50.638  1.00 17.15           C  
+ATOM   1027  C   GLN A 128       5.229  28.703  52.115  1.00 19.62           C  
+ATOM   1028  O   GLN A 128       5.624  29.715  52.705  1.00 18.93           O  
+ATOM   1029  CB  GLN A 128       4.659  29.473  49.828  1.00 18.02           C  
+ATOM   1030  CG  GLN A 128       5.112  29.561  48.410  1.00 20.29           C  
+ATOM   1031  CD  GLN A 128       6.512  30.201  48.295  1.00 23.02           C  
+ATOM   1032  OE1 GLN A 128       6.795  31.263  48.915  1.00 20.65           O  
+ATOM   1033  NE2 GLN A 128       7.348  29.602  47.461  1.00 21.66           N  
+ATOM   1034  N   ASP A 129       4.577  27.728  52.725  1.00 19.11           N  
+ATOM   1035  CA  ASP A 129       4.357  27.776  54.168  1.00 20.88           C  
+ATOM   1036  C   ASP A 129       5.609  27.591  55.032  1.00 21.23           C  
+ATOM   1037  O   ASP A 129       5.581  27.853  56.233  1.00 20.23           O  
+ATOM   1038  CB  ASP A 129       3.342  26.727  54.559  1.00 21.32           C  
+ATOM   1039  CG  ASP A 129       3.796  25.312  54.189  1.00 21.26           C  
+ATOM   1040  OD1 ASP A 129       4.114  25.084  53.003  1.00 19.91           O  
+ATOM   1041  OD2 ASP A 129       3.970  24.425  55.028  1.00 19.36           O  
+ATOM   1042  N   LEU A 130       6.696  27.093  54.454  1.00 19.53           N  
+ATOM   1043  CA  LEU A 130       7.911  26.827  55.226  1.00 19.21           C  
+ATOM   1044  C   LEU A 130       8.687  28.135  55.435  1.00 20.15           C  
+ATOM   1045  O   LEU A 130       8.788  28.972  54.543  1.00 18.47           O  
+ATOM   1046  CB  LEU A 130       8.741  25.716  54.572  1.00 19.53           C  
+ATOM   1047  CG  LEU A 130       8.098  24.347  54.472  1.00 19.01           C  
+ATOM   1048  CD1 LEU A 130       8.894  23.365  53.640  1.00 19.51           C  
+ATOM   1049  CD2 LEU A 130       7.794  23.768  55.922  1.00 22.24           C  
+ATOM   1050  N   PRO A 131       9.197  28.351  56.634  1.00 20.39           N  
+ATOM   1051  CA  PRO A 131       9.739  29.664  56.981  1.00 20.76           C  
+ATOM   1052  C   PRO A 131      10.928  30.086  56.181  1.00 19.89           C  
+ATOM   1053  O   PRO A 131      11.182  31.279  56.111  1.00 20.26           O  
+ATOM   1054  CB  PRO A 131      10.157  29.513  58.471  1.00 22.25           C  
+ATOM   1055  CG  PRO A 131      10.155  28.026  58.742  1.00 22.30           C  
+ATOM   1056  CD  PRO A 131       9.256  27.405  57.755  1.00 22.79           C  
+ATOM   1057  N   ASN A 132      11.703  29.168  55.654  1.00 19.73           N  
+ATOM   1058  CA  ASN A 132      12.864  29.605  54.861  1.00 21.35           C  
+ATOM   1059  C   ASN A 132      12.723  29.375  53.372  1.00 21.43           C  
+ATOM   1060  O   ASN A 132      13.699  29.447  52.643  1.00 21.05           O  
+ATOM   1061  CB  ASN A 132      14.123  28.913  55.343  1.00 22.80           C  
+ATOM   1062  CG  ASN A 132      14.948  29.824  56.049  1.00 30.00           C  
+ATOM   1063  OD1 ASN A 132      14.987  29.751  57.274  1.00 39.18           O  
+ATOM   1064  ND2 ASN A 132      15.518  30.810  55.355  1.00 26.72           N  
+ATOM   1065  N   ALA A 133      11.481  29.164  52.937  1.00 19.92           N  
+ATOM   1066  CA  ALA A 133      11.184  29.022  51.516  1.00 20.83           C  
+ATOM   1067  C   ALA A 133      11.575  30.234  50.682  1.00 19.72           C  
+ATOM   1068  O   ALA A 133      11.379  31.386  51.049  1.00 19.07           O  
+ATOM   1069  CB  ALA A 133       9.753  28.718  51.333  1.00 21.75           C  
+ATOM   1070  N   MET A 134      12.086  29.950  49.499  1.00 19.30           N  
+ATOM   1071  CA  MET A 134      12.248  30.944  48.475  1.00 18.68           C  
+ATOM   1072  C   MET A 134      10.910  31.326  47.960  1.00 19.85           C  
+ATOM   1073  O   MET A 134      10.038  30.444  47.713  1.00 21.74           O  
+ATOM   1074  CB  MET A 134      13.106  30.383  47.338  1.00 17.02           C  
+ATOM   1075  CG  MET A 134      14.532  29.999  47.797  1.00 21.15           C  
+ATOM   1076  SD  MET A 134      15.442  29.273  46.338  1.00 24.17           S  
+ATOM   1077  CE  MET A 134      14.866  27.665  46.396  1.00 27.71           C  
+ATOM   1078  N   ASN A 135      10.684  32.623  47.784  1.00 19.00           N  
+ATOM   1079  CA  ASN A 135       9.434  33.044  47.220  1.00 20.72           C  
+ATOM   1080  C   ASN A 135       9.443  32.983  45.693  1.00 20.85           C  
+ATOM   1081  O   ASN A 135      10.431  32.588  45.106  1.00 19.76           O  
+ATOM   1082  CB  ASN A 135       8.910  34.363  47.787  1.00 20.68           C  
+ATOM   1083  CG  ASN A 135       9.662  35.561  47.361  1.00 24.02           C  
+ATOM   1084  OD1 ASN A 135      10.423  35.563  46.382  1.00 20.61           O  
+ATOM   1085  ND2 ASN A 135       9.384  36.700  48.114  1.00 26.88           N  
+ATOM   1086  N   ALA A 136       8.300  33.299  45.091  1.00 22.75           N  
+ATOM   1087  CA  ALA A 136       8.149  33.197  43.635  1.00 22.22           C  
+ATOM   1088  C   ALA A 136       9.184  34.028  42.881  1.00 21.89           C  
+ATOM   1089  O   ALA A 136       9.753  33.598  41.897  1.00 21.74           O  
+ATOM   1090  CB  ALA A 136       6.728  33.624  43.239  1.00 23.79           C  
+ATOM   1091  N   ALA A 137       9.414  35.255  43.318  1.00 22.94           N  
+ATOM   1092  CA  ALA A 137      10.437  36.105  42.682  1.00 23.25           C  
+ATOM   1093  C   ALA A 137      11.812  35.441  42.769  1.00 22.12           C  
+ATOM   1094  O   ALA A 137      12.561  35.413  41.798  1.00 21.39           O  
+ATOM   1095  CB  ALA A 137      10.450  37.534  43.336  1.00 23.17           C  
+ATOM   1096  N   GLU A 138      12.154  34.839  43.898  1.00 21.53           N  
+ATOM   1097  CA  GLU A 138      13.449  34.161  44.021  1.00 22.81           C  
+ATOM   1098  C   GLU A 138      13.547  32.910  43.194  1.00 22.73           C  
+ATOM   1099  O   GLU A 138      14.558  32.679  42.578  1.00 22.58           O  
+ATOM   1100  CB  GLU A 138      13.787  33.742  45.470  1.00 24.27           C  
+ATOM   1101  CG  GLU A 138      13.867  34.851  46.485  1.00 26.70           C  
+ATOM   1102  CD  GLU A 138      13.901  34.362  47.935  1.00 33.93           C  
+ATOM   1103  OE1 GLU A 138      15.031  34.281  48.438  1.00 34.08           O  
+ATOM   1104  OE2 GLU A 138      12.799  34.162  48.593  1.00 32.45           O  
+ATOM   1105  N   ILE A 139      12.466  32.128  43.136  1.00 21.10           N  
+ATOM   1106  CA  ILE A 139      12.449  30.911  42.320  1.00 20.58           C  
+ATOM   1107  C   ILE A 139      12.599  31.263  40.845  1.00 19.80           C  
+ATOM   1108  O   ILE A 139      13.283  30.598  40.137  1.00 20.32           O  
+ATOM   1109  CB  ILE A 139      11.197  30.134  42.561  1.00 21.02           C  
+ATOM   1110  CG1 ILE A 139      11.195  29.487  43.944  1.00 20.41           C  
+ATOM   1111  CG2 ILE A 139      10.994  29.040  41.447  1.00 20.88           C  
+ATOM   1112  CD1 ILE A 139      12.230  28.448  44.141  1.00 21.13           C  
+ATOM   1113  N   THR A 140      11.999  32.351  40.430  1.00 20.32           N  
+ATOM   1114  CA  THR A 140      12.005  32.782  39.046  1.00 20.25           C  
+ATOM   1115  C   THR A 140      13.468  32.978  38.608  1.00 22.90           C  
+ATOM   1116  O   THR A 140      13.856  32.606  37.519  1.00 21.01           O  
+ATOM   1117  CB  THR A 140      11.259  34.103  38.939  1.00 20.34           C  
+ATOM   1118  OG1 THR A 140       9.875  33.861  39.087  1.00 19.36           O  
+ATOM   1119  CG2 THR A 140      11.359  34.716  37.537  1.00 24.26           C  
+ATOM   1120  N   ASP A 141      14.260  33.557  39.500  1.00 21.69           N  
+ATOM   1121  CA  ASP A 141      15.657  33.813  39.236  1.00 24.93           C  
+ATOM   1122  C   ASP A 141      16.447  32.531  39.184  1.00 24.89           C  
+ATOM   1123  O   ASP A 141      17.230  32.274  38.267  1.00 22.86           O  
+ATOM   1124  CB  ASP A 141      16.186  34.775  40.314  1.00 27.38           C  
+ATOM   1125  CG  ASP A 141      15.806  36.187  40.081  1.00 32.72           C  
+ATOM   1126  OD1 ASP A 141      15.269  36.547  38.999  1.00 40.23           O  
+ATOM   1127  OD2 ASP A 141      16.111  37.057  40.952  1.00 43.31           O  
+ATOM   1128  N   LYS A 142      16.243  31.687  40.192  1.00 25.77           N  
+ATOM   1129  CA  LYS A 142      16.987  30.427  40.291  1.00 26.92           C  
+ATOM   1130  C   LYS A 142      16.672  29.424  39.194  1.00 25.78           C  
+ATOM   1131  O   LYS A 142      17.554  28.619  38.819  1.00 26.69           O  
+ATOM   1132  CB  LYS A 142      16.711  29.784  41.695  1.00 27.58           C  
+ATOM   1133  CG  LYS A 142      17.310  30.539  42.873  1.00 31.50           C  
+ATOM   1134  CD  LYS A 142      18.798  30.454  42.817  1.00 39.89           C  
+ATOM   1135  CE  LYS A 142      19.481  30.934  44.126  1.00 42.73           C  
+ATOM   1136  NZ  LYS A 142      20.648  30.007  44.450  1.00 43.13           N  
+ATOM   1137  N   LEU A 143      15.472  29.505  38.611  1.00 20.57           N  
+ATOM   1138  CA  LEU A 143      15.105  28.611  37.544  1.00 21.97           C  
+ATOM   1139  C   LEU A 143      15.503  29.213  36.180  1.00 21.38           C  
+ATOM   1140  O   LEU A 143      15.390  28.555  35.190  1.00 24.41           O  
+ATOM   1141  CB  LEU A 143      13.621  28.251  37.552  1.00 20.64           C  
+ATOM   1142  CG  LEU A 143      13.126  27.384  38.726  1.00 22.37           C  
+ATOM   1143  CD1 LEU A 143      11.657  27.081  38.530  1.00 24.55           C  
+ATOM   1144  CD2 LEU A 143      13.970  26.058  38.796  1.00 26.81           C  
+ATOM   1145  N   GLY A 144      15.913  30.460  36.166  1.00 21.54           N  
+ATOM   1146  CA  GLY A 144      16.277  31.136  34.943  1.00 21.47           C  
+ATOM   1147  C   GLY A 144      15.113  31.449  34.013  1.00 20.71           C  
+ATOM   1148  O   GLY A 144      15.307  31.456  32.778  1.00 21.35           O  
+ATOM   1149  N   LEU A 145      13.926  31.707  34.578  1.00 18.41           N  
+ATOM   1150  CA  LEU A 145      12.726  31.847  33.775  1.00 16.48           C  
+ATOM   1151  C   LEU A 145      12.802  33.104  32.898  1.00 16.72           C  
+ATOM   1152  O   LEU A 145      12.252  33.096  31.795  1.00 15.43           O  
+ATOM   1153  CB  LEU A 145      11.472  31.938  34.677  1.00 17.44           C  
+ATOM   1154  CG  LEU A 145      11.304  30.639  35.493  1.00 18.04           C  
+ATOM   1155  CD1 LEU A 145       9.989  30.723  36.247  1.00 21.27           C  
+ATOM   1156  CD2 LEU A 145      11.409  29.376  34.642  1.00 18.28           C  
+ATOM   1157  N   HIS A 146      13.479  34.157  33.357  1.00 17.96           N  
+ATOM   1158  CA  HIS A 146      13.602  35.374  32.493  1.00 19.12           C  
+ATOM   1159  C   HIS A 146      14.480  35.170  31.290  1.00 19.94           C  
+ATOM   1160  O   HIS A 146      14.532  36.074  30.448  1.00 20.97           O  
+ATOM   1161  CB  HIS A 146      14.140  36.549  33.277  1.00 22.53           C  
+ATOM   1162  CG  HIS A 146      13.136  37.111  34.222  1.00 23.67           C  
+ATOM   1163  ND1 HIS A 146      11.934  37.620  33.776  1.00 31.79           N  
+ATOM   1164  CD2 HIS A 146      13.121  37.200  35.572  1.00 28.96           C  
+ATOM   1165  CE1 HIS A 146      11.231  38.026  34.822  1.00 33.70           C  
+ATOM   1166  NE2 HIS A 146      11.940  37.811  35.912  1.00 29.12           N  
+ATOM   1167  N   SER A 147      15.203  34.047  31.184  1.00 19.60           N  
+ATOM   1168  CA  SER A 147      15.942  33.733  29.939  1.00 20.94           C  
+ATOM   1169  C   SER A 147      15.102  32.910  28.944  1.00 20.12           C  
+ATOM   1170  O   SER A 147      15.505  32.605  27.836  1.00 20.18           O  
+ATOM   1171  CB  SER A 147      17.248  33.015  30.303  1.00 23.53           C  
+ATOM   1172  OG  SER A 147      16.971  31.624  30.460  1.00 33.85           O  
+ATOM   1173  N   LEU A 148      13.889  32.557  29.312  1.00 19.17           N  
+ATOM   1174  CA  LEU A 148      13.046  31.835  28.357  1.00 19.32           C  
+ATOM   1175  C   LEU A 148      12.590  32.759  27.224  1.00 19.43           C  
+ATOM   1176  O   LEU A 148      12.249  33.938  27.446  1.00 20.28           O  
+ATOM   1177  CB  LEU A 148      11.829  31.279  29.050  1.00 18.76           C  
+ATOM   1178  CG  LEU A 148      12.166  30.195  30.040  1.00 21.55           C  
+ATOM   1179  CD1 LEU A 148      10.889  29.891  30.750  1.00 22.73           C  
+ATOM   1180  CD2 LEU A 148      12.818  28.967  29.446  1.00 26.18           C  
+ATOM   1181  N   ARG A 149      12.534  32.193  26.040  1.00 19.85           N  
+ATOM   1182  CA  ARG A 149      12.025  32.894  24.828  1.00 20.30           C  
+ATOM   1183  C   ARG A 149      11.013  32.027  24.095  1.00 20.74           C  
+ATOM   1184  O   ARG A 149      11.087  30.782  24.188  1.00 23.18           O  
+ATOM   1185  CB  ARG A 149      13.195  33.151  23.869  1.00 20.56           C  
+ATOM   1186  CG  ARG A 149      14.295  34.077  24.424  1.00 21.54           C  
+ATOM   1187  CD  ARG A 149      13.811  35.507  24.719  1.00 22.22           C  
+ATOM   1188  NE  ARG A 149      14.906  36.325  25.212  1.00 23.63           N  
+ATOM   1189  CZ  ARG A 149      15.140  36.615  26.495  1.00 23.65           C  
+ATOM   1190  NH1 ARG A 149      14.390  36.114  27.462  1.00 22.07           N  
+ATOM   1191  NH2 ARG A 149      16.206  37.361  26.828  1.00 18.68           N  
+ATOM   1192  N   HIS A 150      10.037  32.687  23.468  1.00 20.87           N  
+ATOM   1193  CA  HIS A 150       9.001  32.047  22.687  1.00 24.29           C  
+ATOM   1194  C   HIS A 150       8.208  31.043  23.525  1.00 23.49           C  
+ATOM   1195  O   HIS A 150       7.923  29.957  23.057  1.00 25.57           O  
+ATOM   1196  CB  HIS A 150       9.635  31.403  21.480  1.00 26.30           C  
+ATOM   1197  CG  HIS A 150      10.288  32.420  20.605  1.00 30.79           C  
+ATOM   1198  ND1 HIS A 150       9.600  33.520  20.133  1.00 37.39           N  
+ATOM   1199  CD2 HIS A 150      11.582  32.594  20.232  1.00 38.13           C  
+ATOM   1200  CE1 HIS A 150      10.425  34.273  19.419  1.00 39.69           C  
+ATOM   1201  NE2 HIS A 150      11.638  33.749  19.486  1.00 38.46           N  
+ATOM   1202  N   ARG A 151       7.987  31.405  24.777  1.00 22.66           N  
+ATOM   1203  CA  ARG A 151       7.341  30.523  25.776  1.00 21.79           C  
+ATOM   1204  C   ARG A 151       6.390  31.376  26.604  1.00 22.16           C  
+ATOM   1205  O   ARG A 151       6.804  32.375  27.208  1.00 23.80           O  
+ATOM   1206  CB  ARG A 151       8.396  29.846  26.688  1.00 21.96           C  
+ATOM   1207  CG  ARG A 151       7.825  28.801  27.723  1.00 24.87           C  
+ATOM   1208  CD  ARG A 151       7.434  27.566  27.118  1.00 24.35           C  
+ATOM   1209  NE  ARG A 151       8.565  26.883  26.474  1.00 23.21           N  
+ATOM   1210  CZ  ARG A 151       8.465  25.743  25.866  1.00 25.90           C  
+ATOM   1211  NH1 ARG A 151       7.261  25.181  25.742  1.00 22.04           N  
+ATOM   1212  NH2 ARG A 151       9.534  25.182  25.296  1.00 23.71           N  
+ATOM   1213  N   ASN A 152       5.112  30.988  26.665  1.00 19.51           N  
+ATOM   1214  CA  ASN A 152       4.171  31.650  27.513  1.00 19.28           C  
+ATOM   1215  C   ASN A 152       4.299  30.988  28.898  1.00 18.58           C  
+ATOM   1216  O   ASN A 152       4.070  29.798  28.995  1.00 16.94           O  
+ATOM   1217  CB  ASN A 152       2.837  31.360  26.922  1.00 23.02           C  
+ATOM   1218  CG  ASN A 152       1.738  32.045  27.595  1.00 25.21           C  
+ATOM   1219  OD1 ASN A 152       1.925  32.875  28.487  1.00 29.56           O  
+ATOM   1220  ND2 ASN A 152       0.517  31.729  27.118  1.00 29.41           N  
+ATOM   1221  N   TRP A 153       4.745  31.728  29.896  1.00 19.47           N  
+ATOM   1222  CA  TRP A 153       5.041  31.109  31.243  1.00 18.38           C  
+ATOM   1223  C   TRP A 153       4.493  31.932  32.341  1.00 18.50           C  
+ATOM   1224  O   TRP A 153       4.323  33.162  32.190  1.00 18.86           O  
+ATOM   1225  CB  TRP A 153       6.530  30.778  31.462  1.00 18.79           C  
+ATOM   1226  CG  TRP A 153       7.446  31.960  31.490  1.00 20.11           C  
+ATOM   1227  CD1 TRP A 153       8.037  32.558  30.446  1.00 22.10           C  
+ATOM   1228  CD2 TRP A 153       7.817  32.733  32.662  1.00 18.42           C  
+ATOM   1229  NE1 TRP A 153       8.823  33.597  30.902  1.00 18.17           N  
+ATOM   1230  CE2 TRP A 153       8.647  33.752  32.246  1.00 20.07           C  
+ATOM   1231  CE3 TRP A 153       7.463  32.674  33.989  1.00 18.42           C  
+ATOM   1232  CZ2 TRP A 153       9.178  34.693  33.126  1.00 21.77           C  
+ATOM   1233  CZ3 TRP A 153       8.018  33.555  34.869  1.00 19.76           C  
+ATOM   1234  CH2 TRP A 153       8.819  34.570  34.439  1.00 22.23           C  
+ATOM   1235  N   TYR A 154       4.235  31.291  33.485  1.00 16.05           N  
+ATOM   1236  CA  TYR A 154       3.739  31.948  34.666  1.00 15.61           C  
+ATOM   1237  C   TYR A 154       4.270  31.244  35.877  1.00 17.43           C  
+ATOM   1238  O   TYR A 154       4.491  30.038  35.797  1.00 18.31           O  
+ATOM   1239  CB  TYR A 154       2.235  31.940  34.642  1.00 17.78           C  
+ATOM   1240  CG  TYR A 154       1.550  32.725  35.706  1.00 17.23           C  
+ATOM   1241  CD1 TYR A 154       1.454  34.117  35.581  1.00 25.18           C  
+ATOM   1242  CD2 TYR A 154       0.904  32.109  36.799  1.00 18.34           C  
+ATOM   1243  CE1 TYR A 154       0.816  34.888  36.497  1.00 28.29           C  
+ATOM   1244  CE2 TYR A 154       0.241  32.901  37.767  1.00 23.21           C  
+ATOM   1245  CZ  TYR A 154       0.239  34.283  37.626  1.00 30.50           C  
+ATOM   1246  OH  TYR A 154      -0.352  35.154  38.500  1.00 30.74           O  
+ATOM   1247  N   ILE A 155       4.547  31.975  36.948  1.00 17.35           N  
+ATOM   1248  CA  ILE A 155       4.933  31.311  38.192  1.00 17.22           C  
+ATOM   1249  C   ILE A 155       3.949  31.677  39.262  1.00 16.77           C  
+ATOM   1250  O   ILE A 155       3.545  32.867  39.379  1.00 18.74           O  
+ATOM   1251  CB  ILE A 155       6.376  31.636  38.550  1.00 17.32           C  
+ATOM   1252  CG1 ILE A 155       6.745  30.864  39.840  1.00 18.24           C  
+ATOM   1253  CG2 ILE A 155       6.558  33.145  38.779  1.00 20.13           C  
+ATOM   1254  CD1 ILE A 155       8.159  30.624  40.018  1.00 19.19           C  
+ATOM   1255  N   GLN A 156       3.515  30.684  40.018  1.00 15.37           N  
+ATOM   1256  CA  GLN A 156       2.542  30.850  41.050  1.00 16.93           C  
+ATOM   1257  C   GLN A 156       3.080  30.283  42.392  1.00 16.86           C  
+ATOM   1258  O   GLN A 156       3.431  29.105  42.466  1.00 15.54           O  
+ATOM   1259  CB  GLN A 156       1.273  30.072  40.688  1.00 18.05           C  
+ATOM   1260  CG  GLN A 156       0.161  30.092  41.747  1.00 17.15           C  
+ATOM   1261  CD  GLN A 156      -0.416  31.406  41.931  1.00 22.46           C  
+ATOM   1262  OE1 GLN A 156      -0.892  32.010  40.985  1.00 22.50           O  
+ATOM   1263  NE2 GLN A 156      -0.399  31.891  43.165  1.00 24.18           N  
+ATOM   1264  N   ALA A 157       3.008  31.084  43.442  1.00 17.54           N  
+ATOM   1265  CA  ALA A 157       3.387  30.597  44.791  1.00 17.86           C  
+ATOM   1266  C   ALA A 157       2.239  29.703  45.260  1.00 19.72           C  
+ATOM   1267  O   ALA A 157       1.062  30.046  45.078  1.00 18.91           O  
+ATOM   1268  CB  ALA A 157       3.563  31.745  45.769  1.00 20.13           C  
+ATOM   1269  N   THR A 158       2.591  28.553  45.824  1.00 20.72           N  
+ATOM   1270  CA  THR A 158       1.634  27.595  46.317  1.00 20.84           C  
+ATOM   1271  C   THR A 158       2.015  26.967  47.637  1.00 20.67           C  
+ATOM   1272  O   THR A 158       3.163  26.886  47.984  1.00 19.02           O  
+ATOM   1273  CB  THR A 158       1.361  26.438  45.327  1.00 21.97           C  
+ATOM   1274  OG1 THR A 158       2.522  25.632  45.145  1.00 22.24           O  
+ATOM   1275  CG2 THR A 158       1.028  26.971  43.970  1.00 23.83           C  
+ATOM   1276  N   CYS A 159       0.984  26.535  48.364  1.00 19.97           N  
+ATOM   1277  CA  CYS A 159       1.146  25.576  49.456  1.00 19.59           C  
+ATOM   1278  C   CYS A 159       0.196  24.404  49.116  1.00 19.77           C  
+ATOM   1279  O   CYS A 159      -0.999  24.590  49.198  1.00 19.31           O  
+ATOM   1280  CB  CYS A 159       0.777  26.246  50.822  1.00 20.59           C  
+ATOM   1281  SG  CYS A 159       0.625  24.964  52.069  1.00 24.73           S  
+ATOM   1282  N   ALA A 160       0.735  23.240  48.677  1.00 19.47           N  
+ATOM   1283  CA  ALA A 160      -0.092  22.170  48.171  1.00 20.78           C  
+ATOM   1284  C   ALA A 160      -0.892  21.498  49.259  1.00 19.55           C  
+ATOM   1285  O   ALA A 160      -1.953  20.916  48.963  1.00 20.08           O  
+ATOM   1286  CB  ALA A 160       0.714  21.143  47.388  1.00 20.19           C  
+ATOM   1287  N   THR A 161      -0.373  21.537  50.470  1.00 18.88           N  
+ATOM   1288  CA  THR A 161      -1.093  20.878  51.571  1.00 20.00           C  
+ATOM   1289  C   THR A 161      -2.382  21.645  51.911  1.00 20.71           C  
+ATOM   1290  O   THR A 161      -3.326  21.052  52.417  1.00 20.97           O  
+ATOM   1291  CB  THR A 161      -0.235  20.704  52.817  1.00 19.47           C  
+ATOM   1292  OG1 THR A 161       0.333  21.930  53.182  1.00 21.47           O  
+ATOM   1293  CG2 THR A 161       0.994  19.746  52.645  1.00 19.11           C  
+ATOM   1294  N   SER A 162      -2.399  22.972  51.738  1.00 20.73           N  
+ATOM   1295  CA  SER A 162      -3.623  23.738  51.948  1.00 21.31           C  
+ATOM   1296  C   SER A 162      -4.359  23.934  50.642  1.00 22.01           C  
+ATOM   1297  O   SER A 162      -5.541  24.188  50.627  1.00 22.29           O  
+ATOM   1298  CB  SER A 162      -3.298  25.087  52.567  1.00 20.69           C  
+ATOM   1299  OG  SER A 162      -2.541  25.856  51.666  1.00 20.32           O  
+ATOM   1300  N   GLY A 163      -3.668  23.812  49.525  1.00 19.27           N  
+ATOM   1301  CA  GLY A 163      -4.321  24.104  48.259  1.00 19.62           C  
+ATOM   1302  C   GLY A 163      -4.122  25.539  47.828  1.00 19.51           C  
+ATOM   1303  O   GLY A 163      -4.457  25.921  46.686  1.00 19.94           O  
+ATOM   1304  N   ASP A 164      -3.518  26.352  48.670  1.00 18.34           N  
+ATOM   1305  CA  ASP A 164      -3.407  27.786  48.346  1.00 19.80           C  
+ATOM   1306  C   ASP A 164      -2.551  27.999  47.096  1.00 19.58           C  
+ATOM   1307  O   ASP A 164      -1.502  27.394  46.970  1.00 20.83           O  
+ATOM   1308  CB  ASP A 164      -2.839  28.641  49.506  1.00 22.11           C  
+ATOM   1309  CG  ASP A 164      -3.838  28.843  50.656  1.00 29.22           C  
+ATOM   1310  OD1 ASP A 164      -5.102  28.849  50.458  1.00 38.31           O  
+ATOM   1311  OD2 ASP A 164      -3.452  29.005  51.823  1.00 41.31           O  
+ATOM   1312  N   GLY A 165      -3.023  28.870  46.201  1.00 17.66           N  
+ATOM   1313  CA  GLY A 165      -2.353  29.147  44.932  1.00 18.35           C  
+ATOM   1314  C   GLY A 165      -2.711  28.247  43.765  1.00 19.66           C  
+ATOM   1315  O   GLY A 165      -2.519  28.668  42.616  1.00 17.64           O  
+ATOM   1316  N   LEU A 166      -3.223  27.034  44.034  1.00 19.82           N  
+ATOM   1317  CA  LEU A 166      -3.608  26.085  42.965  1.00 20.41           C  
+ATOM   1318  C   LEU A 166      -4.687  26.677  42.026  1.00 21.57           C  
+ATOM   1319  O   LEU A 166      -4.523  26.697  40.809  1.00 20.51           O  
+ATOM   1320  CB  LEU A 166      -4.065  24.740  43.518  1.00 20.29           C  
+ATOM   1321  CG  LEU A 166      -3.019  23.949  44.308  1.00 21.32           C  
+ATOM   1322  CD1 LEU A 166      -3.589  22.612  44.701  1.00 20.90           C  
+ATOM   1323  CD2 LEU A 166      -1.725  23.712  43.515  1.00 22.03           C  
+ATOM   1324  N   TYR A 167      -5.744  27.202  42.609  1.00 19.96           N  
+ATOM   1325  CA  TYR A 167      -6.807  27.851  41.856  1.00 21.54           C  
+ATOM   1326  C   TYR A 167      -6.267  28.948  40.960  1.00 19.48           C  
+ATOM   1327  O   TYR A 167      -6.555  28.983  39.791  1.00 20.04           O  
+ATOM   1328  CB  TYR A 167      -7.843  28.467  42.856  1.00 23.41           C  
+ATOM   1329  CG  TYR A 167      -9.037  28.986  42.106  1.00 26.19           C  
+ATOM   1330  CD1 TYR A 167     -10.058  28.124  41.729  1.00 33.17           C  
+ATOM   1331  CD2 TYR A 167      -9.084  30.310  41.690  1.00 34.04           C  
+ATOM   1332  CE1 TYR A 167     -11.162  28.585  40.998  1.00 38.11           C  
+ATOM   1333  CE2 TYR A 167     -10.188  30.800  40.952  1.00 37.35           C  
+ATOM   1334  CZ  TYR A 167     -11.211  29.924  40.629  1.00 41.02           C  
+ATOM   1335  OH  TYR A 167     -12.267  30.399  39.900  1.00 47.07           O  
+ATOM   1336  N   GLU A 168      -5.441  29.835  41.491  1.00 20.57           N  
+ATOM   1337  CA  GLU A 168      -4.961  30.958  40.753  1.00 21.22           C  
+ATOM   1338  C   GLU A 168      -4.030  30.530  39.594  1.00 21.55           C  
+ATOM   1339  O   GLU A 168      -4.087  31.098  38.529  1.00 19.31           O  
+ATOM   1340  CB  GLU A 168      -4.243  31.980  41.680  1.00 24.25           C  
+ATOM   1341  CG  GLU A 168      -5.137  32.520  42.824  1.00 28.09           C  
+ATOM   1342  CD  GLU A 168      -5.317  31.657  44.090  1.00 33.12           C  
+ATOM   1343  OE1 GLU A 168      -5.105  30.390  44.174  1.00 25.70           O  
+ATOM   1344  OE2 GLU A 168      -5.761  32.275  45.086  1.00 41.66           O  
+ATOM   1345  N   GLY A 169      -3.196  29.526  39.808  1.00 19.86           N  
+ATOM   1346  CA  GLY A 169      -2.315  29.081  38.715  1.00 20.05           C  
+ATOM   1347  C   GLY A 169      -3.130  28.392  37.640  1.00 21.09           C  
+ATOM   1348  O   GLY A 169      -2.877  28.619  36.444  1.00 19.43           O  
+ATOM   1349  N   LEU A 170      -4.093  27.530  38.032  1.00 19.41           N  
+ATOM   1350  CA  LEU A 170      -4.892  26.856  37.024  1.00 19.35           C  
+ATOM   1351  C   LEU A 170      -5.820  27.820  36.264  1.00 19.58           C  
+ATOM   1352  O   LEU A 170      -6.185  27.559  35.116  1.00 19.04           O  
+ATOM   1353  CB  LEU A 170      -5.738  25.720  37.628  1.00 20.44           C  
+ATOM   1354  CG  LEU A 170      -4.898  24.586  38.253  1.00 22.97           C  
+ATOM   1355  CD1 LEU A 170      -5.873  23.480  38.839  1.00 29.12           C  
+ATOM   1356  CD2 LEU A 170      -3.944  24.014  37.306  1.00 25.70           C  
+ATOM   1357  N   ASP A 171      -6.279  28.858  36.923  1.00 19.20           N  
+ATOM   1358  CA  ASP A 171      -7.101  29.903  36.273  1.00 20.28           C  
+ATOM   1359  C   ASP A 171      -6.265  30.581  35.194  1.00 19.67           C  
+ATOM   1360  O   ASP A 171      -6.753  30.726  34.070  1.00 16.19           O  
+ATOM   1361  CB  ASP A 171      -7.571  30.890  37.351  1.00 20.24           C  
+ATOM   1362  CG  ASP A 171      -8.591  31.888  36.879  1.00 26.88           C  
+ATOM   1363  OD1 ASP A 171      -9.101  31.801  35.758  1.00 24.32           O  
+ATOM   1364  OD2 ASP A 171      -8.986  32.779  37.683  1.00 33.82           O  
+ATOM   1365  N   TRP A 172      -5.006  30.949  35.524  1.00 18.66           N  
+ATOM   1366  CA  TRP A 172      -4.041  31.454  34.492  1.00 20.12           C  
+ATOM   1367  C   TRP A 172      -3.917  30.487  33.338  1.00 19.80           C  
+ATOM   1368  O   TRP A 172      -4.101  30.861  32.207  1.00 20.45           O  
+ATOM   1369  CB  TRP A 172      -2.629  31.672  35.056  1.00 20.33           C  
+ATOM   1370  CG  TRP A 172      -1.678  32.171  33.980  1.00 19.41           C  
+ATOM   1371  CD1 TRP A 172      -1.543  33.478  33.529  1.00 23.00           C  
+ATOM   1372  CD2 TRP A 172      -0.816  31.387  33.190  1.00 21.20           C  
+ATOM   1373  NE1 TRP A 172      -0.652  33.508  32.502  1.00 21.04           N  
+ATOM   1374  CE2 TRP A 172      -0.176  32.254  32.277  1.00 20.79           C  
+ATOM   1375  CE3 TRP A 172      -0.457  30.012  33.185  1.00 17.93           C  
+ATOM   1376  CZ2 TRP A 172       0.822  31.795  31.385  1.00 20.46           C  
+ATOM   1377  CZ3 TRP A 172       0.505  29.582  32.295  1.00 21.84           C  
+ATOM   1378  CH2 TRP A 172       1.107  30.459  31.406  1.00 21.34           C  
+ATOM   1379  N   LEU A 173      -3.753  29.215  33.660  1.00 18.69           N  
+ATOM   1380  CA  LEU A 173      -3.605  28.178  32.653  1.00 19.81           C  
+ATOM   1381  C   LEU A 173      -4.862  28.048  31.763  1.00 19.43           C  
+ATOM   1382  O   LEU A 173      -4.786  28.014  30.517  1.00 18.82           O  
+ATOM   1383  CB  LEU A 173      -3.251  26.837  33.299  1.00 20.21           C  
+ATOM   1384  CG  LEU A 173      -3.118  25.649  32.351  1.00 21.06           C  
+ATOM   1385  CD1 LEU A 173      -1.941  25.863  31.406  1.00 19.96           C  
+ATOM   1386  CD2 LEU A 173      -2.861  24.306  33.160  1.00 25.35           C  
+ATOM   1387  N   SER A 174      -6.020  28.035  32.399  1.00 19.38           N  
+ATOM   1388  CA  SER A 174      -7.239  27.957  31.672  1.00 20.95           C  
+ATOM   1389  C   SER A 174      -7.386  29.106  30.675  1.00 20.50           C  
+ATOM   1390  O   SER A 174      -7.886  28.927  29.564  1.00 21.72           O  
+ATOM   1391  CB  SER A 174      -8.437  27.907  32.644  1.00 22.76           C  
+ATOM   1392  OG  SER A 174      -8.652  29.175  33.215  1.00 28.00           O  
+ATOM   1393  N   ASN A 175      -6.976  30.291  31.064  1.00 22.56           N  
+ATOM   1394  CA  ASN A 175      -7.129  31.461  30.180  1.00 22.58           C  
+ATOM   1395  C   ASN A 175      -6.126  31.383  29.004  1.00 23.00           C  
+ATOM   1396  O   ASN A 175      -6.413  31.770  27.864  1.00 21.30           O  
+ATOM   1397  CB  ASN A 175      -7.055  32.718  31.024  1.00 24.22           C  
+ATOM   1398  CG  ASN A 175      -8.377  32.967  31.813  1.00 31.29           C  
+ATOM   1399  OD1 ASN A 175      -9.506  33.041  31.218  1.00 38.36           O  
+ATOM   1400  ND2 ASN A 175      -8.258  33.112  33.150  1.00 36.77           N  
+ATOM   1401  N   GLN A 176      -4.974  30.778  29.236  1.00 21.31           N  
+ATOM   1402  CA  GLN A 176      -4.037  30.501  28.143  1.00 23.84           C  
+ATOM   1403  C   GLN A 176      -4.559  29.494  27.141  1.00 26.29           C  
+ATOM   1404  O   GLN A 176      -4.349  29.632  25.938  1.00 25.97           O  
+ATOM   1405  CB  GLN A 176      -2.715  29.995  28.746  1.00 23.68           C  
+ATOM   1406  CG  GLN A 176      -2.048  31.004  29.525  1.00 23.74           C  
+ATOM   1407  CD  GLN A 176      -1.708  32.214  28.704  1.00 29.98           C  
+ATOM   1408  OE1 GLN A 176      -1.150  32.069  27.636  1.00 36.86           O  
+ATOM   1409  NE2 GLN A 176      -2.000  33.373  29.184  1.00 29.70           N  
+ATOM   1410  N   LEU A 177      -5.288  28.505  27.617  1.00 28.74           N  
+ATOM   1411  CA  LEU A 177      -5.699  27.434  26.740  1.00 31.88           C  
+ATOM   1412  C   LEU A 177      -6.959  27.751  25.963  1.00 35.49           C  
+ATOM   1413  O   LEU A 177      -7.251  27.107  24.975  1.00 36.17           O  
+ATOM   1414  CB  LEU A 177      -5.892  26.179  27.537  1.00 32.30           C  
+ATOM   1415  CG  LEU A 177      -4.609  25.650  28.126  1.00 32.41           C  
+ATOM   1416  CD1 LEU A 177      -4.892  24.361  28.871  1.00 36.12           C  
+ATOM   1417  CD2 LEU A 177      -3.589  25.472  27.053  1.00 34.36           C  
+ATOM   1418  N   ARG A 178      -7.715  28.729  26.413  1.00 40.15           N  
+ATOM   1419  CA  ARG A 178      -8.925  29.104  25.713  1.00 45.00           C  
+ATOM   1420  C   ARG A 178      -8.545  30.085  24.598  1.00 47.91           C  
+ATOM   1421  O   ARG A 178      -9.123  30.028  23.531  1.00 48.45           O  
+ATOM   1422  CB  ARG A 178      -9.972  29.630  26.698  1.00 45.50           C  
+ATOM   1423  CG  ARG A 178      -9.847  31.106  27.098  1.00 49.65           C  
+ATOM   1424  CD  ARG A 178     -11.081  31.640  27.897  1.00 54.28           C  
+ATOM   1425  NE  ARG A 178     -11.774  32.706  27.181  1.00 57.70           N  
+ATOM   1426  CZ  ARG A 178     -13.049  33.076  27.381  1.00 60.46           C  
+ATOM   1427  NH1 ARG A 178     -13.812  32.478  28.311  1.00 61.79           N  
+ATOM   1428  NH2 ARG A 178     -13.562  34.066  26.643  1.00 59.18           N  
+ATOM   1429  N   ASN A 179      -7.514  30.910  24.853  1.00 52.35           N  
+ATOM   1430  CA  ASN A 179      -7.001  31.970  23.942  1.00 55.64           C  
+ATOM   1431  C   ASN A 179      -6.377  31.485  22.615  1.00 58.08           C  
+ATOM   1432  O   ASN A 179      -6.493  32.180  21.588  1.00 59.37           O  
+ATOM   1433  CB  ASN A 179      -5.929  32.824  24.655  1.00 56.57           C  
+ATOM   1434  CG  ASN A 179      -6.492  34.083  25.280  1.00 57.58           C  
+ATOM   1435  OD1 ASN A 179      -6.028  35.181  24.981  1.00 61.56           O  
+ATOM   1436  ND2 ASN A 179      -7.478  33.931  26.169  1.00 57.60           N  
+ATOM   1437  N   GLN A 180      -5.696  30.332  22.637  1.00 59.93           N  
+ATOM   1438  CA  GLN A 180      -5.172  29.715  21.405  1.00 61.34           C  
+ATOM   1439  C   GLN A 180      -6.253  29.332  20.361  1.00 61.54           C  
+ATOM   1440  O   GLN A 180      -7.465  29.301  20.640  1.00 61.60           O  
+ATOM   1441  CB  GLN A 180      -4.354  28.473  21.755  1.00 61.98           C  
+ATOM   1442  CG  GLN A 180      -2.973  28.777  22.310  1.00 63.45           C  
+ATOM   1443  CD  GLN A 180      -2.495  27.715  23.280  1.00 65.23           C  
+ATOM   1444  OE1 GLN A 180      -2.972  26.574  23.245  1.00 66.08           O  
+ATOM   1445  NE2 GLN A 180      -1.544  28.082  24.144  1.00 64.68           N  
+TER    1446      GLN A 180                                                      
+ATOM   1447  N   SER E  56      12.719 -28.798  71.625  1.00 60.68           N  
+ATOM   1448  CA  SER E  56      14.005 -29.126  70.947  1.00 60.77           C  
+ATOM   1449  C   SER E  56      14.596 -27.879  70.295  1.00 60.76           C  
+ATOM   1450  O   SER E  56      14.057 -27.378  69.308  1.00 60.87           O  
+ATOM   1451  CB  SER E  56      13.818 -30.238  69.895  1.00 60.81           C  
+ATOM   1452  OG  SER E  56      12.497 -30.263  69.373  1.00 60.70           O  
+ATOM   1453  N   LYS E  57      15.667 -27.361  70.898  1.00 60.46           N  
+ATOM   1454  CA  LYS E  57      16.580 -26.377  70.281  1.00 60.15           C  
+ATOM   1455  C   LYS E  57      16.604 -26.427  68.737  1.00 59.30           C  
+ATOM   1456  O   LYS E  57      17.534 -27.002  68.137  1.00 59.40           O  
+ATOM   1457  CB  LYS E  57      18.015 -26.566  70.851  1.00 60.49           C  
+ATOM   1458  CG  LYS E  57      18.414 -28.021  71.228  1.00 60.83           C  
+ATOM   1459  CD  LYS E  57      19.737 -28.065  71.988  1.00 61.57           C  
+ATOM   1460  CE  LYS E  57      19.595 -27.591  73.433  1.00 61.92           C  
+ATOM   1461  NZ  LYS E  57      19.911 -28.669  74.416  1.00 61.69           N  
+ATOM   1462  N   THR E  58      15.598 -25.784  68.124  1.00 58.21           N  
+ATOM   1463  CA  THR E  58      15.259 -25.903  66.691  1.00 57.39           C  
+ATOM   1464  C   THR E  58      13.863 -25.327  66.402  1.00 56.55           C  
+ATOM   1465  O   THR E  58      13.670 -24.615  65.396  1.00 56.31           O  
+ATOM   1466  CB  THR E  58      15.320 -27.376  66.194  1.00 57.52           C  
+ATOM   1467  OG1 THR E  58      16.581 -27.616  65.559  1.00 58.23           O  
+ATOM   1468  CG2 THR E  58      14.285 -27.680  65.075  1.00 57.22           C  
+ATOM   1469  N   LEU E  59      12.892 -25.687  67.244  1.00 55.08           N  
+ATOM   1470  CA  LEU E  59      11.580 -25.049  67.274  1.00 54.45           C  
+ATOM   1471  C   LEU E  59      11.768 -23.575  67.572  1.00 53.14           C  
+ATOM   1472  O   LEU E  59      10.839 -22.731  67.156  1.00 52.69           O  
+ATOM   1473  CB  LEU E  59      10.703 -25.651  68.398  1.00 54.18           C  
+ATOM   1474  CG  LEU E  59       9.834 -26.876  68.094  1.00 55.15           C  
+ATOM   1475  CD1 LEU E  59       8.655 -26.490  67.213  1.00 54.54           C  
+ATOM   1476  CD2 LEU E  59      10.634 -28.026  67.478  1.00 55.75           C  
+ATOM   1477  N   GLN E  60      12.874 -23.304  68.365  1.00 52.36           N  
+ATOM   1478  CA  GLN E  60      13.211 -21.903  68.714  1.00 51.06           C  
+ATOM   1479  C   GLN E  60      13.739 -21.177  67.505  1.00 50.38           C  
+ATOM   1480  O   GLN E  60      13.500 -19.983  67.289  1.00 50.08           O  
+ATOM   1481  CB  GLN E  60      14.263 -21.945  69.819  1.00 51.65           C  
+ATOM   1482  CG  GLN E  60      15.042 -20.687  70.124  1.00 52.02           C  
+ATOM   1483  CD  GLN E  60      15.957 -20.884  71.337  1.00 54.03           C  
+ATOM   1484  OE1 GLN E  60      17.177 -20.953  71.192  1.00 55.51           O  
+ATOM   1485  NE2 GLN E  60      15.362 -21.009  72.532  1.00 53.93           N  
+ATOM   1486  N   ARG E  61      14.475 -21.932  66.711  1.00 48.37           N  
+ATOM   1487  CA  ARG E  61      14.945 -21.458  65.432  1.00 47.73           C  
+ATOM   1488  C   ARG E  61      13.760 -21.129  64.506  1.00 45.59           C  
+ATOM   1489  O   ARG E  61      13.778 -20.101  63.838  1.00 45.38           O  
+ATOM   1490  CB  ARG E  61      15.843 -22.521  64.826  1.00 47.92           C  
+ATOM   1491  CG  ARG E  61      16.981 -21.975  64.090  1.00 50.52           C  
+ATOM   1492  CD  ARG E  61      17.267 -22.786  62.851  1.00 54.46           C  
+ATOM   1493  NE  ARG E  61      18.588 -22.512  62.297  1.00 58.09           N  
+ATOM   1494  CZ  ARG E  61      18.816 -21.918  61.124  1.00 60.60           C  
+ATOM   1495  NH1 ARG E  61      17.811 -21.506  60.349  1.00 62.07           N  
+ATOM   1496  NH2 ARG E  61      20.066 -21.733  60.716  1.00 62.35           N  
+ATOM   1497  N   ASN E  62      12.706 -21.963  64.515  1.00 43.80           N  
+ATOM   1498  CA  ASN E  62      11.528 -21.717  63.681  1.00 42.38           C  
+ATOM   1499  C   ASN E  62      10.774 -20.479  64.130  1.00 41.43           C  
+ATOM   1500  O   ASN E  62      10.294 -19.708  63.276  1.00 40.89           O  
+ATOM   1501  CB  ASN E  62      10.575 -22.918  63.614  1.00 41.58           C  
+ATOM   1502  CG  ASN E  62      11.263 -24.188  63.123  1.00 42.76           C  
+ATOM   1503  OD1 ASN E  62      10.796 -25.301  63.411  1.00 42.24           O  
+ATOM   1504  ND2 ASN E  62      12.407 -24.034  62.417  1.00 38.56           N  
+ATOM   1505  N   ARG E  63      10.688 -20.273  65.451  1.00 39.99           N  
+ATOM   1506  CA  ARG E  63      10.014 -19.088  66.005  1.00 39.09           C  
+ATOM   1507  C   ARG E  63      10.737 -17.799  65.574  1.00 39.13           C  
+ATOM   1508  O   ARG E  63      10.082 -16.782  65.295  1.00 37.24           O  
+ATOM   1509  CB  ARG E  63       9.947 -19.143  67.531  1.00 38.67           C  
+ATOM   1510  CG  ARG E  63       8.764 -19.899  68.034  1.00 39.02           C  
+ATOM   1511  CD  ARG E  63       8.774 -20.101  69.523  1.00 37.67           C  
+ATOM   1512  NE  ARG E  63       8.252 -21.418  69.851  1.00 38.67           N  
+ATOM   1513  CZ  ARG E  63       8.972 -22.364  70.464  1.00 36.52           C  
+ATOM   1514  NH1 ARG E  63      10.293 -22.150  70.820  1.00 35.57           N  
+ATOM   1515  NH2 ARG E  63       8.351 -23.531  70.724  1.00 36.26           N  
+ATOM   1516  N   LYS E  64      12.089 -17.869  65.483  1.00 38.89           N  
+ATOM   1517  CA  LYS E  64      12.886 -16.672  65.333  1.00 38.90           C  
+ATOM   1518  C   LYS E  64      12.977 -16.348  63.796  1.00 39.86           C  
+ATOM   1519  O   LYS E  64      13.194 -15.186  63.376  1.00 38.61           O  
+ATOM   1520  CB  LYS E  64      14.296 -16.836  65.946  1.00 39.75           C  
+ATOM   1521  CG  LYS E  64      14.438 -16.677  67.503  1.00 40.91           C  
+ATOM   1522  CD  LYS E  64      15.949 -16.780  67.909  1.00 43.89           C  
+ATOM   1523  CE  LYS E  64      16.235 -17.830  69.005  1.00 44.92           C  
+ATOM   1524  NZ  LYS E  64      17.271 -18.854  68.603  1.00 45.45           N  
+ATOM   1525  N   MET E  65      12.724 -17.384  62.993  1.00 39.30           N  
+ATOM   1526  CA  MET E  65      12.592 -17.268  61.564  1.00 39.38           C  
+ATOM   1527  C   MET E  65      11.282 -16.674  61.089  1.00 38.75           C  
+ATOM   1528  O   MET E  65      11.277 -15.809  60.166  1.00 36.31           O  
+ATOM   1529  CB  MET E  65      12.745 -18.644  60.927  1.00 39.92           C  
+ATOM   1530  CG  MET E  65      13.031 -18.579  59.450  1.00 43.51           C  
+ATOM   1531  SD  MET E  65      14.540 -17.584  58.984  1.00 48.49           S  
+ATOM   1532  CE  MET E  65      15.818 -18.746  59.344  1.00 47.43           C  
+ATOM   1533  N   ALA E  66      10.185 -17.183  61.642  1.00 37.18           N  
+ATOM   1534  CA  ALA E  66       8.834 -16.732  61.406  1.00 38.33           C  
+ATOM   1535  C   ALA E  66       8.731 -15.274  61.814  1.00 39.52           C  
+ATOM   1536  O   ALA E  66       7.933 -14.490  61.170  1.00 38.68           O  
+ATOM   1537  CB  ALA E  66       7.819 -17.611  62.271  1.00 38.17           C  
+ATOM   1538  N   MET E  67       9.489 -14.913  62.883  1.00 41.52           N  
+ATOM   1539  CA  MET E  67       9.565 -13.550  63.382  1.00 43.33           C  
+ATOM   1540  C   MET E  67      10.394 -12.673  62.412  1.00 45.46           C  
+ATOM   1541  O   MET E  67      10.101 -11.447  62.135  1.00 48.54           O  
+ATOM   1542  CB  MET E  67      10.171 -13.571  64.786  1.00 44.85           C  
+ATOM   1543  CG  MET E  67      10.227 -12.196  65.490  1.00 45.69           C  
+ATOM   1544  SD  MET E  67      10.241 -12.434  67.358  1.00 43.80           S  
+ATOM   1545  CE  MET E  67       8.411 -12.150  67.777  1.00 46.80           C  
+ATOM   1546  N   GLY E  68      11.436 -13.299  61.864  1.00 43.77           N  
+ATOM   1547  CA  GLY E  68      12.346 -12.657  60.907  1.00 44.81           C  
+ATOM   1548  C   GLY E  68      11.629 -12.333  59.585  1.00 44.34           C  
+ATOM   1549  O   GLY E  68      11.746 -11.217  59.097  1.00 42.52           O  
+ATOM   1550  N   ARG E  69      10.714 -13.204  59.160  1.00 46.32           N  
+ATOM   1551  CA  ARG E  69       9.950 -13.051  57.922  1.00 45.71           C  
+ATOM   1552  C   ARG E  69       8.796 -12.070  58.048  1.00 46.51           C  
+ATOM   1553  O   ARG E  69       8.590 -11.326  57.084  1.00 47.21           O  
+ATOM   1554  CB  ARG E  69       9.291 -14.367  57.525  1.00 46.17           C  
+ATOM   1555  CG  ARG E  69      10.165 -15.375  56.874  1.00 45.01           C  
+ATOM   1556  CD  ARG E  69       9.398 -16.677  56.547  1.00 46.79           C  
+ATOM   1557  NE  ARG E  69      10.257 -17.880  56.383  1.00 47.17           N  
+ATOM   1558  CZ  ARG E  69      10.216 -19.004  57.178  1.00 49.04           C  
+ATOM   1559  NH1 ARG E  69       9.393 -19.107  58.241  1.00 46.56           N  
+ATOM   1560  NH2 ARG E  69      11.033 -20.029  56.896  1.00 50.86           N  
+ATOM   1561  N   LYS E  70       8.013 -12.109  59.122  1.00 45.55           N  
+ATOM   1562  CA  LYS E  70       6.909 -11.172  59.313  1.00 46.76           C  
+ATOM   1563  C   LYS E  70       7.622  -9.765  59.285  1.00 46.14           C  
+ATOM   1564  O   LYS E  70       7.061  -8.830  58.727  1.00 46.53           O  
+ATOM   1565  CB  LYS E  70       6.107 -11.436  60.659  1.00 46.06           C  
+ATOM   1566  CG  LYS E  70       5.055 -12.648  60.615  1.00 47.97           C  
+ATOM   1567  CD  LYS E  70       3.847 -12.542  61.660  1.00 48.95           C  
+ATOM   1568  CE  LYS E  70       3.390 -13.951  62.167  1.00 50.33           C  
+ATOM   1569  NZ  LYS E  70       1.937 -14.044  62.599  1.00 50.02           N  
+ATOM   1570  N   LYS E  71       8.793  -9.630  59.936  1.00 44.62           N  
+ATOM   1571  CA  LYS E  71       9.330  -8.224  60.182  1.00 39.23           C  
+ATOM   1572  C   LYS E  71       9.740  -7.744  58.861  1.00 39.61           C  
+ATOM   1573  O   LYS E  71       9.627  -6.564  58.468  1.00 38.05           O  
+ATOM   1574  CB  LYS E  71      10.514  -8.213  61.138  1.00 40.66           C  
+ATOM   1575  CG  LYS E  71      10.170  -8.097  62.704  1.00 39.04           C  
+ATOM   1576  CD  LYS E  71      11.465  -8.344  63.513  1.00 39.02           C  
+ATOM   1577  CE  LYS E  71      11.745  -7.247  64.600  1.00 40.87           C  
+ATOM   1578  NZ  LYS E  71      10.983  -7.444  65.869  1.00 32.74           N  
+ATOM   1579  N   PHE E  72      10.164  -8.721  58.100  1.00 31.92           N  
+ATOM   1580  CA  PHE E  72      10.540  -8.411  56.808  1.00 32.27           C  
+ATOM   1581  C   PHE E  72       9.295  -7.900  56.078  1.00 30.57           C  
+ATOM   1582  O   PHE E  72       9.367  -6.882  55.461  1.00 29.32           O  
+ATOM   1583  CB  PHE E  72      11.110  -9.630  56.145  1.00 29.98           C  
+ATOM   1584  CG  PHE E  72      11.513  -9.353  54.767  1.00 27.86           C  
+ATOM   1585  CD1 PHE E  72      12.766  -8.869  54.508  1.00 29.16           C  
+ATOM   1586  CD2 PHE E  72      10.619  -9.553  53.760  1.00 25.86           C  
+ATOM   1587  CE1 PHE E  72      13.139  -8.581  53.198  1.00 28.87           C  
+ATOM   1588  CE2 PHE E  72      10.961  -9.318  52.483  1.00 26.85           C  
+ATOM   1589  CZ  PHE E  72      12.209  -8.766  52.191  1.00 26.19           C  
+ATOM   1590  N   ASN E  73       8.137  -8.545  56.253  1.00 31.15           N  
+ATOM   1591  CA  ASN E  73       6.936  -8.151  55.547  1.00 32.22           C  
+ATOM   1592  C   ASN E  73       6.405  -6.808  55.931  1.00 33.69           C  
+ATOM   1593  O   ASN E  73       5.788  -6.122  55.088  1.00 34.66           O  
+ATOM   1594  CB  ASN E  73       5.883  -9.212  55.649  1.00 31.80           C  
+ATOM   1595  CG  ASN E  73       6.336 -10.469  55.025  1.00 30.70           C  
+ATOM   1596  OD1 ASN E  73       7.288 -10.446  54.221  1.00 26.60           O  
+ATOM   1597  ND2 ASN E  73       5.755 -11.601  55.445  1.00 27.14           N  
+ATOM   1598  N   MET E  74       6.673  -6.420  57.171  1.00 34.91           N  
+ATOM   1599  CA  MET E  74       6.325  -5.098  57.698  1.00 36.03           C  
+ATOM   1600  C   MET E  74       7.340  -4.034  57.311  1.00 35.45           C  
+ATOM   1601  O   MET E  74       6.941  -2.924  56.997  1.00 34.57           O  
+ATOM   1602  CB  MET E  74       6.253  -5.130  59.222  1.00 37.22           C  
+ATOM   1603  CG  MET E  74       5.138  -5.970  59.774  1.00 40.90           C  
+ATOM   1604  SD  MET E  74       5.049  -5.724  61.585  1.00 51.39           S  
+ATOM   1605  CE  MET E  74       6.361  -6.975  62.287  1.00 48.51           C  
+ATOM   1606  N   ASP E  75       8.633  -4.404  57.306  1.00 35.94           N  
+ATOM   1607  CA  ASP E  75       9.779  -3.508  57.103  1.00 34.88           C  
+ATOM   1608  C   ASP E  75      11.005  -4.320  56.642  1.00 33.70           C  
+ATOM   1609  O   ASP E  75      11.761  -4.852  57.439  1.00 30.55           O  
+ATOM   1610  CB  ASP E  75      10.127  -2.783  58.398  1.00 36.36           C  
+ATOM   1611  CG  ASP E  75      11.076  -1.577  58.184  1.00 40.94           C  
+ATOM   1612  OD1 ASP E  75      12.064  -1.669  57.428  1.00 42.65           O  
+ATOM   1613  OD2 ASP E  75      10.904  -0.484  58.770  1.00 48.25           O  
+ATOM   1614  N   PRO E  76      11.232  -4.421  55.325  1.00 30.64           N  
+ATOM   1615  CA  PRO E  76      12.290  -5.299  54.857  1.00 30.29           C  
+ATOM   1616  C   PRO E  76      13.647  -5.080  55.526  1.00 30.73           C  
+ATOM   1617  O   PRO E  76      14.268  -6.074  55.957  1.00 30.26           O  
+ATOM   1618  CB  PRO E  76      12.314  -5.020  53.354  1.00 30.66           C  
+ATOM   1619  CG  PRO E  76      10.984  -4.593  53.021  1.00 29.45           C  
+ATOM   1620  CD  PRO E  76      10.480  -3.825  54.220  1.00 30.70           C  
+ATOM   1621  N   LYS E  77      14.095  -3.838  55.684  1.00 31.17           N  
+ATOM   1622  CA  LYS E  77      15.397  -3.596  56.350  1.00 32.98           C  
+ATOM   1623  C   LYS E  77      15.490  -4.112  57.796  1.00 32.35           C  
+ATOM   1624  O   LYS E  77      16.487  -4.734  58.187  1.00 31.19           O  
+ATOM   1625  CB  LYS E  77      15.709  -2.082  56.350  1.00 35.22           C  
+ATOM   1626  CG  LYS E  77      17.191  -1.709  56.659  1.00 38.14           C  
+ATOM   1627  CD  LYS E  77      17.309  -0.295  57.310  1.00 44.51           C  
+ATOM   1628  CE  LYS E  77      18.631   0.421  56.982  1.00 46.25           C  
+ATOM   1629  NZ  LYS E  77      19.823  -0.513  57.065  1.00 47.56           N  
+ATOM   1630  N   LYS E  78      14.464  -3.835  58.587  1.00 31.94           N  
+ATOM   1631  CA  LYS E  78      14.432  -4.310  59.990  1.00 33.21           C  
+ATOM   1632  C   LYS E  78      14.415  -5.860  60.109  1.00 32.09           C  
+ATOM   1633  O   LYS E  78      15.021  -6.424  60.998  1.00 31.10           O  
+ATOM   1634  CB  LYS E  78      13.219  -3.726  60.711  1.00 33.34           C  
+ATOM   1635  CG  LYS E  78      13.305  -2.202  60.937  1.00 36.45           C  
+ATOM   1636  CD  LYS E  78      12.100  -1.635  61.670  1.00 38.81           C  
+ATOM   1637  CE  LYS E  78      12.410  -0.271  62.380  1.00 42.07           C  
+ATOM   1638  NZ  LYS E  78      11.142   0.481  62.901  1.00 39.14           N  
+ATOM   1639  N   GLY E  79      13.720  -6.536  59.195  1.00 31.55           N  
+ATOM   1640  CA  GLY E  79      13.620  -7.982  59.212  1.00 31.06           C  
+ATOM   1641  C   GLY E  79      14.937  -8.643  58.847  1.00 31.74           C  
+ATOM   1642  O   GLY E  79      15.283  -9.675  59.403  1.00 30.19           O  
+ATOM   1643  N   ILE E  80      15.669  -8.057  57.888  1.00 31.99           N  
+ATOM   1644  CA  ILE E  80      17.023  -8.517  57.579  1.00 32.29           C  
+ATOM   1645  C   ILE E  80      17.966  -8.322  58.808  1.00 32.72           C  
+ATOM   1646  O   ILE E  80      18.752  -9.220  59.150  1.00 30.78           O  
+ATOM   1647  CB  ILE E  80      17.587  -7.778  56.297  1.00 31.84           C  
+ATOM   1648  CG1 ILE E  80      16.719  -8.053  55.078  1.00 32.64           C  
+ATOM   1649  CG2 ILE E  80      19.018  -8.172  56.007  1.00 32.23           C  
+ATOM   1650  CD1 ILE E  80      16.522  -9.486  54.773  1.00 30.04           C  
+ATOM   1651  N   GLN E  81      17.894  -7.139  59.434  1.00 33.84           N  
+ATOM   1652  CA  GLN E  81      18.728  -6.799  60.592  1.00 35.69           C  
+ATOM   1653  C   GLN E  81      18.444  -7.781  61.714  1.00 35.06           C  
+ATOM   1654  O   GLN E  81      19.360  -8.336  62.290  1.00 33.90           O  
+ATOM   1655  CB  GLN E  81      18.459  -5.382  61.140  1.00 36.91           C  
+ATOM   1656  CG  GLN E  81      19.491  -4.896  62.228  1.00 39.57           C  
+ATOM   1657  CD  GLN E  81      20.509  -3.893  61.650  1.00 45.49           C  
+ATOM   1658  OE1 GLN E  81      21.695  -4.212  61.514  1.00 49.73           O  
+ATOM   1659  NE2 GLN E  81      20.031  -2.703  61.259  1.00 48.31           N  
+ATOM   1660  N   PHE E  82      17.163  -8.007  61.971  1.00 35.50           N  
+ATOM   1661  CA  PHE E  82      16.744  -9.005  62.973  1.00 36.11           C  
+ATOM   1662  C   PHE E  82      17.291 -10.406  62.609  1.00 36.46           C  
+ATOM   1663  O   PHE E  82      17.864 -11.074  63.464  1.00 35.89           O  
+ATOM   1664  CB  PHE E  82      15.211  -9.001  63.141  1.00 35.82           C  
+ATOM   1665  CG  PHE E  82      14.685 -10.063  64.054  1.00 36.48           C  
+ATOM   1666  CD1 PHE E  82      14.399  -9.766  65.406  1.00 39.26           C  
+ATOM   1667  CD2 PHE E  82      14.457 -11.348  63.582  1.00 36.17           C  
+ATOM   1668  CE1 PHE E  82      13.898 -10.746  66.270  1.00 38.29           C  
+ATOM   1669  CE2 PHE E  82      13.985 -12.336  64.416  1.00 38.67           C  
+ATOM   1670  CZ  PHE E  82      13.685 -12.038  65.791  1.00 39.79           C  
+ATOM   1671  N   LEU E  83      17.158 -10.827  61.349  1.00 36.37           N  
+ATOM   1672  CA  LEU E  83      17.648 -12.153  60.947  1.00 37.33           C  
+ATOM   1673  C   LEU E  83      19.152 -12.250  61.051  1.00 37.31           C  
+ATOM   1674  O   LEU E  83      19.695 -13.284  61.444  1.00 38.30           O  
+ATOM   1675  CB  LEU E  83      17.221 -12.500  59.523  1.00 37.62           C  
+ATOM   1676  CG  LEU E  83      15.744 -12.868  59.406  1.00 39.56           C  
+ATOM   1677  CD1 LEU E  83      15.301 -12.744  57.966  1.00 39.42           C  
+ATOM   1678  CD2 LEU E  83      15.484 -14.276  59.900  1.00 39.61           C  
+ATOM   1679  N   VAL E  84      19.837 -11.167  60.709  1.00 37.69           N  
+ATOM   1680  CA  VAL E  84      21.292 -11.144  60.790  1.00 37.96           C  
+ATOM   1681  C   VAL E  84      21.730 -11.221  62.257  1.00 38.66           C  
+ATOM   1682  O   VAL E  84      22.593 -12.016  62.606  1.00 37.60           O  
+ATOM   1683  CB  VAL E  84      21.887  -9.901  60.099  1.00 38.24           C  
+ATOM   1684  CG1 VAL E  84      23.366  -9.729  60.441  1.00 38.97           C  
+ATOM   1685  CG2 VAL E  84      21.705 -10.005  58.571  1.00 35.80           C  
+ATOM   1686  N   GLU E  85      21.112 -10.400  63.105  1.00 39.98           N  
+ATOM   1687  CA  GLU E  85      21.497 -10.305  64.517  1.00 40.87           C  
+ATOM   1688  C   GLU E  85      21.323 -11.639  65.252  1.00 41.04           C  
+ATOM   1689  O   GLU E  85      22.068 -11.927  66.181  1.00 41.14           O  
+ATOM   1690  CB  GLU E  85      20.682  -9.214  65.226  1.00 41.43           C  
+ATOM   1691  CG  GLU E  85      21.179  -7.782  65.018  1.00 43.67           C  
+ATOM   1692  CD  GLU E  85      20.384  -6.777  65.854  1.00 46.65           C  
+ATOM   1693  OE1 GLU E  85      20.033  -5.680  65.354  1.00 47.32           O  
+ATOM   1694  OE2 GLU E  85      20.111  -7.085  67.036  1.00 49.18           O  
+ATOM   1695  N   ASN E  86      20.335 -12.433  64.835  1.00 41.17           N  
+ATOM   1696  CA  ASN E  86      19.965 -13.690  65.503  1.00 41.49           C  
+ATOM   1697  C   ASN E  86      20.580 -14.878  64.799  1.00 41.37           C  
+ATOM   1698  O   ASN E  86      20.098 -16.006  64.949  1.00 40.80           O  
+ATOM   1699  CB  ASN E  86      18.443 -13.870  65.495  1.00 41.51           C  
+ATOM   1700  CG  ASN E  86      17.743 -12.938  66.434  1.00 42.97           C  
+ATOM   1701  OD1 ASN E  86      17.307 -11.854  66.053  1.00 44.47           O  
+ATOM   1702  ND2 ASN E  86      17.637 -13.350  67.685  1.00 42.82           N  
+ATOM   1703  N   GLU E  87      21.607 -14.592  63.989  1.00 41.24           N  
+ATOM   1704  CA  GLU E  87      22.401 -15.565  63.234  1.00 41.27           C  
+ATOM   1705  C   GLU E  87      21.595 -16.600  62.413  1.00 40.44           C  
+ATOM   1706  O   GLU E  87      22.039 -17.746  62.207  1.00 40.92           O  
+ATOM   1707  CB  GLU E  87      23.475 -16.192  64.162  1.00 42.62           C  
+ATOM   1708  CG  GLU E  87      24.387 -15.112  64.747  1.00 44.03           C  
+ATOM   1709  CD  GLU E  87      25.459 -15.644  65.655  1.00 45.34           C  
+ATOM   1710  OE1 GLU E  87      25.131 -16.063  66.791  1.00 46.44           O  
+ATOM   1711  OE2 GLU E  87      26.631 -15.619  65.228  1.00 46.92           O  
+ATOM   1712  N   LEU E  88      20.456 -16.146  61.876  1.00 38.97           N  
+ATOM   1713  CA  LEU E  88      19.606 -16.928  60.986  1.00 37.90           C  
+ATOM   1714  C   LEU E  88      19.892 -16.661  59.494  1.00 36.50           C  
+ATOM   1715  O   LEU E  88      19.346 -17.328  58.620  1.00 37.07           O  
+ATOM   1716  CB  LEU E  88      18.146 -16.573  61.276  1.00 37.54           C  
+ATOM   1717  CG  LEU E  88      17.610 -16.973  62.666  1.00 39.35           C  
+ATOM   1718  CD1 LEU E  88      16.203 -16.484  62.846  1.00 38.34           C  
+ATOM   1719  CD2 LEU E  88      17.703 -18.495  62.849  1.00 39.21           C  
+ATOM   1720  N   LEU E  89      20.698 -15.650  59.206  1.00 35.13           N  
+ATOM   1721  CA  LEU E  89      20.957 -15.244  57.816  1.00 33.87           C  
+ATOM   1722  C   LEU E  89      22.279 -14.521  57.786  1.00 33.98           C  
+ATOM   1723  O   LEU E  89      22.526 -13.659  58.607  1.00 33.72           O  
+ATOM   1724  CB  LEU E  89      19.838 -14.329  57.289  1.00 33.62           C  
+ATOM   1725  CG  LEU E  89      20.010 -13.727  55.879  1.00 30.43           C  
+ATOM   1726  CD1 LEU E  89      19.913 -14.801  54.847  1.00 31.22           C  
+ATOM   1727  CD2 LEU E  89      18.997 -12.636  55.602  1.00 29.46           C  
+ATOM   1728  N   GLN E  90      23.104 -14.877  56.810  1.00 34.17           N  
+ATOM   1729  CA  GLN E  90      24.421 -14.249  56.573  1.00 34.96           C  
+ATOM   1730  C   GLN E  90      24.249 -12.832  55.961  1.00 33.78           C  
+ATOM   1731  O   GLN E  90      23.481 -12.663  55.005  1.00 32.73           O  
+ATOM   1732  CB  GLN E  90      25.206 -15.109  55.596  1.00 35.49           C  
+ATOM   1733  CG  GLN E  90      25.915 -16.345  56.157  1.00 39.90           C  
+ATOM   1734  CD  GLN E  90      27.278 -16.584  55.452  1.00 44.30           C  
+ATOM   1735  OE1 GLN E  90      28.102 -15.658  55.318  1.00 46.02           O  
+ATOM   1736  NE2 GLN E  90      27.504 -17.814  55.001  1.00 47.33           N  
+ATOM   1737  N   ASN E  91      24.962 -11.832  56.492  1.00 32.83           N  
+ATOM   1738  CA  ASN E  91      24.834 -10.478  55.991  1.00 33.84           C  
+ATOM   1739  C   ASN E  91      25.742 -10.242  54.765  1.00 33.38           C  
+ATOM   1740  O   ASN E  91      26.545  -9.310  54.753  1.00 34.83           O  
+ATOM   1741  CB  ASN E  91      25.110  -9.439  57.066  1.00 34.31           C  
+ATOM   1742  CG  ASN E  91      24.679  -8.016  56.647  1.00 36.26           C  
+ATOM   1743  OD1 ASN E  91      25.377  -7.055  56.931  1.00 43.76           O  
+ATOM   1744  ND2 ASN E  91      23.525  -7.883  56.005  1.00 39.08           N  
+ATOM   1745  N   THR E  92      25.603 -11.085  53.743  1.00 31.22           N  
+ATOM   1746  CA  THR E  92      26.278 -10.816  52.451  1.00 30.04           C  
+ATOM   1747  C   THR E  92      25.202 -10.620  51.383  1.00 28.23           C  
+ATOM   1748  O   THR E  92      24.107 -11.162  51.480  1.00 26.93           O  
+ATOM   1749  CB  THR E  92      27.162 -11.988  52.049  1.00 29.72           C  
+ATOM   1750  OG1 THR E  92      26.324 -13.120  51.782  1.00 27.28           O  
+ATOM   1751  CG2 THR E  92      28.111 -12.499  53.195  1.00 32.39           C  
+ATOM   1752  N   PRO E  93      25.508  -9.861  50.334  1.00 27.87           N  
+ATOM   1753  CA  PRO E  93      24.511  -9.683  49.267  1.00 26.22           C  
+ATOM   1754  C   PRO E  93      24.094 -11.000  48.656  1.00 25.75           C  
+ATOM   1755  O   PRO E  93      22.952 -11.189  48.272  1.00 22.87           O  
+ATOM   1756  CB  PRO E  93      25.227  -8.835  48.249  1.00 27.80           C  
+ATOM   1757  CG  PRO E  93      26.563  -8.573  48.724  1.00 26.76           C  
+ATOM   1758  CD  PRO E  93      26.736  -9.085  50.105  1.00 26.79           C  
+ATOM   1759  N   GLU E  94      25.046 -11.918  48.521  1.00 26.11           N  
+ATOM   1760  CA  GLU E  94      24.728 -13.208  47.955  1.00 26.69           C  
+ATOM   1761  C   GLU E  94      23.723 -13.970  48.818  1.00 26.69           C  
+ATOM   1762  O   GLU E  94      22.772 -14.551  48.290  1.00 27.49           O  
+ATOM   1763  CB  GLU E  94      26.017 -14.029  47.716  1.00 27.63           C  
+ATOM   1764  CG  GLU E  94      27.053 -13.324  46.803  1.00 30.47           C  
+ATOM   1765  CD  GLU E  94      27.986 -12.287  47.480  1.00 32.60           C  
+ATOM   1766  OE1 GLU E  94      27.779 -11.916  48.650  1.00 30.05           O  
+ATOM   1767  OE2 GLU E  94      28.965 -11.822  46.837  1.00 33.20           O  
+ATOM   1768  N   GLU E  95      23.872 -13.975  50.139  1.00 25.55           N  
+ATOM   1769  CA  GLU E  95      22.953 -14.791  50.916  1.00 25.30           C  
+ATOM   1770  C   GLU E  95      21.607 -14.086  51.094  1.00 23.56           C  
+ATOM   1771  O   GLU E  95      20.575 -14.714  51.162  1.00 23.47           O  
+ATOM   1772  CB  GLU E  95      23.537 -15.225  52.254  1.00 26.20           C  
+ATOM   1773  CG  GLU E  95      24.744 -16.155  52.083  1.00 28.71           C  
+ATOM   1774  CD  GLU E  95      24.350 -17.537  51.582  1.00 33.34           C  
+ATOM   1775  OE1 GLU E  95      23.273 -18.101  51.965  1.00 38.94           O  
+ATOM   1776  OE2 GLU E  95      25.153 -18.094  50.844  1.00 36.77           O  
+ATOM   1777  N   ILE E  96      21.611 -12.774  51.165  1.00 23.46           N  
+ATOM   1778  CA  ILE E  96      20.344 -12.050  51.261  1.00 21.51           C  
+ATOM   1779  C   ILE E  96      19.560 -12.309  49.980  1.00 22.61           C  
+ATOM   1780  O   ILE E  96      18.355 -12.574  50.016  1.00 20.88           O  
+ATOM   1781  CB  ILE E  96      20.589 -10.580  51.516  1.00 21.53           C  
+ATOM   1782  CG1 ILE E  96      21.125 -10.385  52.950  1.00 22.74           C  
+ATOM   1783  CG2 ILE E  96      19.322  -9.804  51.381  1.00 22.83           C  
+ATOM   1784  CD1 ILE E  96      21.790  -9.031  53.103  1.00 24.24           C  
+ATOM   1785  N   ALA E  97      20.256 -12.270  48.817  1.00 22.67           N  
+ATOM   1786  CA  ALA E  97      19.591 -12.560  47.547  1.00 22.18           C  
+ATOM   1787  C   ALA E  97      18.946 -13.940  47.457  1.00 23.48           C  
+ATOM   1788  O   ALA E  97      17.790 -14.081  47.027  1.00 22.24           O  
+ATOM   1789  CB  ALA E  97      20.566 -12.361  46.412  1.00 23.21           C  
+ATOM   1790  N   ARG E  98      19.656 -14.984  47.901  1.00 23.85           N  
+ATOM   1791  CA  ARG E  98      19.074 -16.312  47.940  1.00 25.59           C  
+ATOM   1792  C   ARG E  98      17.845 -16.352  48.819  1.00 24.27           C  
+ATOM   1793  O   ARG E  98      16.850 -16.960  48.475  1.00 24.69           O  
+ATOM   1794  CB  ARG E  98      20.060 -17.357  48.464  1.00 26.66           C  
+ATOM   1795  CG  ARG E  98      21.309 -17.475  47.646  1.00 32.15           C  
+ATOM   1796  CD  ARG E  98      22.213 -18.722  47.880  1.00 39.22           C  
+ATOM   1797  NE  ARG E  98      23.027 -18.920  46.647  1.00 43.36           N  
+ATOM   1798  CZ  ARG E  98      22.733 -19.772  45.637  1.00 46.77           C  
+ATOM   1799  NH1 ARG E  98      21.655 -20.558  45.684  1.00 46.57           N  
+ATOM   1800  NH2 ARG E  98      23.531 -19.842  44.563  1.00 49.37           N  
+ATOM   1801  N   PHE E  99      17.930 -15.746  49.990  1.00 25.07           N  
+ATOM   1802  CA  PHE E  99      16.819 -15.620  50.905  1.00 24.21           C  
+ATOM   1803  C   PHE E  99      15.561 -14.981  50.227  1.00 23.48           C  
+ATOM   1804  O   PHE E  99      14.442 -15.486  50.372  1.00 20.77           O  
+ATOM   1805  CB  PHE E  99      17.267 -14.749  52.087  1.00 25.07           C  
+ATOM   1806  CG  PHE E  99      16.145 -14.353  53.039  1.00 31.11           C  
+ATOM   1807  CD1 PHE E  99      15.651 -15.249  53.954  1.00 32.73           C  
+ATOM   1808  CD2 PHE E  99      15.601 -13.074  52.990  1.00 34.91           C  
+ATOM   1809  CE1 PHE E  99      14.646 -14.885  54.803  1.00 37.02           C  
+ATOM   1810  CE2 PHE E  99      14.613 -12.707  53.856  1.00 36.18           C  
+ATOM   1811  CZ  PHE E  99      14.121 -13.618  54.757  1.00 36.43           C  
+ATOM   1812  N   LEU E 100      15.773 -13.878  49.514  1.00 21.92           N  
+ATOM   1813  CA  LEU E 100      14.700 -13.183  48.747  1.00 22.36           C  
+ATOM   1814  C   LEU E 100      14.160 -14.000  47.575  1.00 21.95           C  
+ATOM   1815  O   LEU E 100      12.933 -14.055  47.302  1.00 24.26           O  
+ATOM   1816  CB  LEU E 100      15.188 -11.837  48.304  1.00 23.14           C  
+ATOM   1817  CG  LEU E 100      15.634 -10.829  49.381  1.00 26.28           C  
+ATOM   1818  CD1 LEU E 100      16.105  -9.537  48.752  1.00 28.62           C  
+ATOM   1819  CD2 LEU E 100      14.546 -10.518  50.317  1.00 26.74           C  
+ATOM   1820  N   TYR E 101      15.042 -14.698  46.908  1.00 23.15           N  
+ATOM   1821  CA  TYR E 101      14.687 -15.481  45.733  1.00 23.54           C  
+ATOM   1822  C   TYR E 101      13.823 -16.710  46.135  1.00 24.73           C  
+ATOM   1823  O   TYR E 101      12.837 -17.057  45.472  1.00 24.13           O  
+ATOM   1824  CB  TYR E 101      15.980 -15.899  44.968  1.00 23.70           C  
+ATOM   1825  CG  TYR E 101      15.694 -16.671  43.700  1.00 23.70           C  
+ATOM   1826  CD1 TYR E 101      15.292 -16.017  42.550  1.00 23.67           C  
+ATOM   1827  CD2 TYR E 101      15.724 -18.072  43.685  1.00 28.34           C  
+ATOM   1828  CE1 TYR E 101      14.965 -16.718  41.393  1.00 27.09           C  
+ATOM   1829  CE2 TYR E 101      15.429 -18.788  42.528  1.00 30.89           C  
+ATOM   1830  CZ  TYR E 101      15.023 -18.094  41.388  1.00 30.29           C  
+ATOM   1831  OH  TYR E 101      14.718 -18.763  40.251  1.00 32.55           O  
+ATOM   1832  N   LYS E 102      14.219 -17.374  47.219  1.00 26.29           N  
+ATOM   1833  CA  LYS E 102      13.454 -18.503  47.716  1.00 28.38           C  
+ATOM   1834  C   LYS E 102      12.137 -17.922  48.189  1.00 28.42           C  
+ATOM   1835  O   LYS E 102      11.071 -18.527  47.913  1.00 29.22           O  
+ATOM   1836  CB  LYS E 102      14.237 -19.259  48.814  1.00 30.49           C  
+ATOM   1837  CG  LYS E 102      13.416 -20.304  49.591  1.00 35.25           C  
+ATOM   1838  CD  LYS E 102      14.238 -20.984  50.711  1.00 40.29           C  
+ATOM   1839  CE  LYS E 102      13.578 -22.308  51.178  1.00 42.33           C  
+ATOM   1840  NZ  LYS E 102      14.019 -22.802  52.545  1.00 44.57           N  
+ATOM   1841  N   GLY E 103      12.196 -16.734  48.823  1.00 26.83           N  
+ATOM   1842  CA  GLY E 103      10.988 -15.964  49.164  1.00 28.61           C  
+ATOM   1843  C   GLY E 103       9.942 -16.633  50.029  1.00 27.42           C  
+ATOM   1844  O   GLY E 103       8.716 -16.330  49.944  1.00 27.24           O  
+ATOM   1845  N   GLU E 104      10.416 -17.536  50.875  1.00 29.10           N  
+ATOM   1846  CA  GLU E 104       9.447 -18.342  51.613  1.00 30.05           C  
+ATOM   1847  C   GLU E 104       8.821 -17.344  52.576  1.00 30.65           C  
+ATOM   1848  O   GLU E 104       9.508 -16.730  53.392  1.00 34.15           O  
+ATOM   1849  CB  GLU E 104      10.180 -19.547  52.289  1.00 30.34           C  
+ATOM   1850  CG  GLU E 104       9.287 -20.536  53.037  1.00 35.29           C  
+ATOM   1851  CD  GLU E 104      10.104 -21.627  53.722  1.00 37.64           C  
+ATOM   1852  OE1 GLU E 104      11.349 -21.656  53.514  1.00 42.53           O  
+ATOM   1853  OE2 GLU E 104       9.509 -22.440  54.475  1.00 43.73           O  
+ATOM   1854  N   GLY E 105       7.457 -17.320  52.528  1.00 30.27           N  
+ATOM   1855  CA  GLY E 105       6.621 -16.633  53.516  1.00 28.88           C  
+ATOM   1856  C   GLY E 105       6.769 -15.143  53.413  1.00 28.06           C  
+ATOM   1857  O   GLY E 105       6.335 -14.387  54.278  1.00 27.31           O  
+ATOM   1858  N   LEU E 106       7.410 -14.708  52.326  1.00 27.32           N  
+ATOM   1859  CA  LEU E 106       7.739 -13.310  52.132  1.00 26.52           C  
+ATOM   1860  C   LEU E 106       6.731 -12.651  51.204  1.00 26.22           C  
+ATOM   1861  O   LEU E 106       6.315 -13.207  50.211  1.00 27.26           O  
+ATOM   1862  CB  LEU E 106       9.155 -13.182  51.562  1.00 25.92           C  
+ATOM   1863  CG  LEU E 106      10.302 -13.771  52.397  1.00 25.32           C  
+ATOM   1864  CD1 LEU E 106      11.649 -13.400  51.799  1.00 26.78           C  
+ATOM   1865  CD2 LEU E 106      10.274 -13.276  53.868  1.00 26.55           C  
+ATOM   1866  N   ASN E 107       6.299 -11.469  51.573  1.00 24.56           N  
+ATOM   1867  CA  ASN E 107       5.463 -10.687  50.726  1.00 25.63           C  
+ATOM   1868  C   ASN E 107       6.305 -10.077  49.562  1.00 23.91           C  
+ATOM   1869  O   ASN E 107       7.320  -9.458  49.802  1.00 20.76           O  
+ATOM   1870  CB  ASN E 107       4.890  -9.568  51.554  1.00 26.53           C  
+ATOM   1871  CG  ASN E 107       3.881  -8.792  50.811  1.00 31.36           C  
+ATOM   1872  OD1 ASN E 107       4.159  -8.274  49.732  1.00 32.74           O  
+ATOM   1873  ND2 ASN E 107       2.668  -8.715  51.358  1.00 33.12           N  
+ATOM   1874  N   LYS E 108       5.841 -10.275  48.344  1.00 24.08           N  
+ATOM   1875  CA  LYS E 108       6.532  -9.876  47.141  1.00 25.44           C  
+ATOM   1876  C   LYS E 108       6.644  -8.350  47.005  1.00 24.80           C  
+ATOM   1877  O   LYS E 108       7.591  -7.855  46.375  1.00 21.76           O  
+ATOM   1878  CB  LYS E 108       5.859 -10.561  45.956  1.00 26.41           C  
+ATOM   1879  CG  LYS E 108       6.415 -11.956  45.739  1.00 29.33           C  
+ATOM   1880  CD  LYS E 108       5.634 -12.768  44.712  1.00 31.83           C  
+ATOM   1881  CE  LYS E 108       6.186 -14.233  44.543  1.00 31.33           C  
+ATOM   1882  NZ  LYS E 108       5.407 -14.890  43.425  1.00 29.16           N  
+ATOM   1883  N   THR E 109       5.758  -7.628  47.680  1.00 23.82           N  
+ATOM   1884  CA  THR E 109       5.837  -6.195  47.729  1.00 24.41           C  
+ATOM   1885  C   THR E 109       6.994  -5.778  48.573  1.00 23.78           C  
+ATOM   1886  O   THR E 109       7.757  -4.919  48.171  1.00 23.39           O  
+ATOM   1887  CB  THR E 109       4.501  -5.552  48.244  1.00 27.18           C  
+ATOM   1888  OG1 THR E 109       3.459  -5.779  47.281  1.00 28.88           O  
+ATOM   1889  CG2 THR E 109       4.641  -4.073  48.227  1.00 28.62           C  
+ATOM   1890  N   ALA E 110       7.204  -6.449  49.703  1.00 22.19           N  
+ATOM   1891  CA  ALA E 110       8.363  -6.178  50.549  1.00 22.15           C  
+ATOM   1892  C   ALA E 110       9.681  -6.550  49.846  1.00 21.58           C  
+ATOM   1893  O   ALA E 110      10.640  -5.770  49.895  1.00 21.83           O  
+ATOM   1894  CB  ALA E 110       8.261  -6.879  51.836  1.00 22.46           C  
+ATOM   1895  N   ILE E 111       9.699  -7.682  49.154  1.00 21.30           N  
+ATOM   1896  CA  ILE E 111      10.898  -8.057  48.362  1.00 21.19           C  
+ATOM   1897  C   ILE E 111      11.183  -6.921  47.321  1.00 21.44           C  
+ATOM   1898  O   ILE E 111      12.330  -6.463  47.215  1.00 22.20           O  
+ATOM   1899  CB  ILE E 111      10.682  -9.360  47.641  1.00 20.65           C  
+ATOM   1900  CG1 ILE E 111      10.484 -10.522  48.639  1.00 20.80           C  
+ATOM   1901  CG2 ILE E 111      11.921  -9.662  46.793  1.00 23.03           C  
+ATOM   1902  CD1 ILE E 111      10.057 -11.853  47.952  1.00 23.48           C  
+ATOM   1903  N   GLY E 112      10.172  -6.533  46.542  1.00 20.37           N  
+ATOM   1904  CA  GLY E 112      10.365  -5.466  45.556  1.00 21.54           C  
+ATOM   1905  C   GLY E 112      10.861  -4.159  46.153  1.00 22.27           C  
+ATOM   1906  O   GLY E 112      11.757  -3.487  45.629  1.00 22.40           O  
+ATOM   1907  N   ASP E 113      10.295  -3.780  47.291  1.00 20.57           N  
+ATOM   1908  CA  ASP E 113      10.703  -2.551  47.955  1.00 22.74           C  
+ATOM   1909  C   ASP E 113      12.141  -2.604  48.399  1.00 22.49           C  
+ATOM   1910  O   ASP E 113      12.927  -1.655  48.083  1.00 23.37           O  
+ATOM   1911  CB  ASP E 113       9.828  -2.144  49.141  1.00 23.26           C  
+ATOM   1912  CG  ASP E 113       8.388  -1.851  48.752  1.00 28.09           C  
+ATOM   1913  OD1 ASP E 113       8.092  -1.563  47.566  1.00 35.41           O  
+ATOM   1914  OD2 ASP E 113       7.445  -1.951  49.605  1.00 33.12           O  
+ATOM   1915  N   TYR E 114      12.581  -3.748  48.923  1.00 22.71           N  
+ATOM   1916  CA  TYR E 114      13.993  -3.907  49.314  1.00 22.19           C  
+ATOM   1917  C   TYR E 114      14.916  -3.832  48.113  1.00 22.18           C  
+ATOM   1918  O   TYR E 114      15.973  -3.138  48.136  1.00 22.66           O  
+ATOM   1919  CB  TYR E 114      14.224  -5.230  50.045  1.00 22.63           C  
+ATOM   1920  CG  TYR E 114      15.616  -5.410  50.618  1.00 20.29           C  
+ATOM   1921  CD1 TYR E 114      15.935  -4.931  51.870  1.00 23.54           C  
+ATOM   1922  CD2 TYR E 114      16.600  -6.051  49.916  1.00 24.54           C  
+ATOM   1923  CE1 TYR E 114      17.214  -5.070  52.401  1.00 23.15           C  
+ATOM   1924  CE2 TYR E 114      17.870  -6.217  50.436  1.00 24.16           C  
+ATOM   1925  CZ  TYR E 114      18.158  -5.745  51.727  1.00 27.72           C  
+ATOM   1926  OH  TYR E 114      19.431  -5.848  52.289  1.00 26.88           O  
+ATOM   1927  N   LEU E 115      14.547  -4.537  47.060  1.00 21.62           N  
+ATOM   1928  CA  LEU E 115      15.398  -4.568  45.835  1.00 21.63           C  
+ATOM   1929  C   LEU E 115      15.487  -3.232  45.122  1.00 23.01           C  
+ATOM   1930  O   LEU E 115      16.426  -3.007  44.331  1.00 24.93           O  
+ATOM   1931  CB  LEU E 115      14.924  -5.630  44.855  1.00 21.31           C  
+ATOM   1932  CG  LEU E 115      15.072  -7.081  45.351  1.00 22.04           C  
+ATOM   1933  CD1 LEU E 115      14.315  -7.920  44.317  1.00 20.97           C  
+ATOM   1934  CD2 LEU E 115      16.545  -7.505  45.478  1.00 23.79           C  
+ATOM   1935  N   GLY E 116      14.512  -2.362  45.355  1.00 24.05           N  
+ATOM   1936  CA  GLY E 116      14.423  -1.060  44.733  1.00 25.10           C  
+ATOM   1937  C   GLY E 116      15.145   0.060  45.455  1.00 26.12           C  
+ATOM   1938  O   GLY E 116      15.163   1.201  44.968  1.00 25.12           O  
+ATOM   1939  N   GLU E 117      15.707  -0.218  46.618  1.00 24.83           N  
+ATOM   1940  CA  GLU E 117      16.434   0.803  47.352  1.00 26.50           C  
+ATOM   1941  C   GLU E 117      17.803   1.079  46.744  1.00 27.12           C  
+ATOM   1942  O   GLU E 117      18.402   0.245  46.076  1.00 27.20           O  
+ATOM   1943  CB  GLU E 117      16.641   0.407  48.794  1.00 27.33           C  
+ATOM   1944  CG  GLU E 117      15.385   0.035  49.570  1.00 31.59           C  
+ATOM   1945  CD  GLU E 117      14.533   1.216  49.986  1.00 39.00           C  
+ATOM   1946  OE1 GLU E 117      14.930   2.412  49.805  1.00 40.01           O  
+ATOM   1947  OE2 GLU E 117      13.441   0.919  50.539  1.00 42.74           O  
+ATOM   1948  N   ARG E 118      18.325   2.235  47.032  1.00 29.17           N  
+ATOM   1949  CA  ARG E 118      19.524   2.697  46.417  1.00 31.98           C  
+ATOM   1950  C   ARG E 118      20.753   2.542  47.265  1.00 33.00           C  
+ATOM   1951  O   ARG E 118      21.832   2.868  46.823  1.00 34.36           O  
+ATOM   1952  CB  ARG E 118      19.392   4.161  46.132  1.00 33.88           C  
+ATOM   1953  CG  ARG E 118      18.455   4.456  45.085  1.00 37.80           C  
+ATOM   1954  CD  ARG E 118      18.055   5.914  45.126  1.00 45.88           C  
+ATOM   1955  NE  ARG E 118      18.121   6.483  43.796  1.00 50.96           N  
+ATOM   1956  CZ  ARG E 118      17.499   7.597  43.424  1.00 51.65           C  
+ATOM   1957  NH1 ARG E 118      16.771   8.298  44.302  1.00 48.07           N  
+ATOM   1958  NH2 ARG E 118      17.638   8.011  42.158  1.00 51.38           N  
+ATOM   1959  N   GLU E 119      20.626   2.070  48.475  1.00 32.36           N  
+ATOM   1960  CA  GLU E 119      21.830   1.878  49.294  1.00 33.45           C  
+ATOM   1961  C   GLU E 119      22.743   0.798  48.661  1.00 31.88           C  
+ATOM   1962  O   GLU E 119      22.285  -0.098  47.945  1.00 30.74           O  
+ATOM   1963  CB  GLU E 119      21.401   1.536  50.734  1.00 33.93           C  
+ATOM   1964  CG  GLU E 119      20.936   2.761  51.531  1.00 38.08           C  
+ATOM   1965  CD  GLU E 119      19.502   3.239  51.238  1.00 44.71           C  
+ATOM   1966  OE1 GLU E 119      18.746   2.599  50.485  1.00 48.23           O  
+ATOM   1967  OE2 GLU E 119      19.094   4.280  51.828  1.00 51.82           O  
+ATOM   1968  N   GLU E 120      24.032   0.910  48.928  1.00 31.32           N  
+ATOM   1969  CA  GLU E 120      25.069   0.065  48.335  1.00 31.49           C  
+ATOM   1970  C   GLU E 120      24.740  -1.431  48.499  1.00 29.66           C  
+ATOM   1971  O   GLU E 120      24.783  -2.199  47.527  1.00 29.34           O  
+ATOM   1972  CB  GLU E 120      26.401   0.432  49.019  1.00 32.23           C  
+ATOM   1973  CG  GLU E 120      27.595  -0.473  48.748  1.00 38.08           C  
+ATOM   1974  CD  GLU E 120      28.894   0.041  49.383  1.00 43.19           C  
+ATOM   1975  OE1 GLU E 120      29.911  -0.659  49.277  1.00 47.08           O  
+ATOM   1976  OE2 GLU E 120      28.894   1.134  50.016  1.00 49.40           O  
+ATOM   1977  N   LEU E 121      24.358  -1.849  49.707  1.00 27.52           N  
+ATOM   1978  CA  LEU E 121      24.086  -3.262  49.911  1.00 25.95           C  
+ATOM   1979  C   LEU E 121      22.903  -3.717  49.062  1.00 24.90           C  
+ATOM   1980  O   LEU E 121      22.957  -4.752  48.452  1.00 22.22           O  
+ATOM   1981  CB  LEU E 121      23.832  -3.585  51.361  1.00 26.68           C  
+ATOM   1982  CG  LEU E 121      23.312  -4.966  51.707  1.00 28.09           C  
+ATOM   1983  CD1 LEU E 121      24.326  -6.063  51.336  1.00 30.80           C  
+ATOM   1984  CD2 LEU E 121      23.021  -4.963  53.211  1.00 31.18           C  
+ATOM   1985  N   ASN E 122      21.847  -2.927  49.026  1.00 23.32           N  
+ATOM   1986  CA  ASN E 122      20.642  -3.277  48.240  1.00 24.05           C  
+ATOM   1987  C   ASN E 122      20.982  -3.419  46.764  1.00 24.14           C  
+ATOM   1988  O   ASN E 122      20.510  -4.354  46.124  1.00 23.55           O  
+ATOM   1989  CB  ASN E 122      19.499  -2.287  48.473  1.00 24.62           C  
+ATOM   1990  CG  ASN E 122      19.091  -2.192  49.920  1.00 25.95           C  
+ATOM   1991  OD1 ASN E 122      17.935  -2.563  50.329  1.00 27.52           O  
+ATOM   1992  ND2 ASN E 122      19.997  -1.685  50.724  1.00 26.10           N  
+ATOM   1993  N   LEU E 123      21.875  -2.560  46.236  1.00 23.78           N  
+ATOM   1994  CA  LEU E 123      22.307  -2.676  44.842  1.00 25.14           C  
+ATOM   1995  C   LEU E 123      23.042  -3.983  44.555  1.00 24.13           C  
+ATOM   1996  O   LEU E 123      22.858  -4.612  43.502  1.00 22.93           O  
+ATOM   1997  CB  LEU E 123      23.184  -1.471  44.456  1.00 26.32           C  
+ATOM   1998  CG  LEU E 123      22.538  -0.079  44.568  1.00 31.00           C  
+ATOM   1999  CD1 LEU E 123      23.500   1.059  44.180  1.00 34.43           C  
+ATOM   2000  CD2 LEU E 123      21.277  -0.028  43.747  1.00 32.96           C  
+ATOM   2001  N   ALA E 124      23.908  -4.362  45.490  1.00 24.10           N  
+ATOM   2002  CA  ALA E 124      24.609  -5.633  45.445  1.00 22.64           C  
+ATOM   2003  C   ALA E 124      23.651  -6.815  45.535  1.00 22.71           C  
+ATOM   2004  O   ALA E 124      23.800  -7.817  44.838  1.00 23.57           O  
+ATOM   2005  CB  ALA E 124      25.733  -5.670  46.593  1.00 23.21           C  
+ATOM   2006  N   VAL E 125      22.635  -6.704  46.369  1.00 19.97           N  
+ATOM   2007  CA  VAL E 125      21.632  -7.759  46.474  1.00 20.86           C  
+ATOM   2008  C   VAL E 125      20.825  -7.928  45.196  1.00 20.83           C  
+ATOM   2009  O   VAL E 125      20.625  -9.033  44.754  1.00 22.37           O  
+ATOM   2010  CB  VAL E 125      20.703  -7.540  47.695  1.00 20.96           C  
+ATOM   2011  CG1 VAL E 125      19.533  -8.451  47.620  1.00 22.19           C  
+ATOM   2012  CG2 VAL E 125      21.454  -7.781  49.031  1.00 22.07           C  
+ATOM   2013  N   LEU E 126      20.424  -6.811  44.580  1.00 21.43           N  
+ATOM   2014  CA  LEU E 126      19.671  -6.812  43.320  1.00 20.77           C  
+ATOM   2015  C   LEU E 126      20.505  -7.512  42.262  1.00 19.94           C  
+ATOM   2016  O   LEU E 126      19.989  -8.307  41.540  1.00 20.54           O  
+ATOM   2017  CB  LEU E 126      19.362  -5.388  42.892  1.00 21.57           C  
+ATOM   2018  CG  LEU E 126      18.811  -5.209  41.502  1.00 20.74           C  
+ATOM   2019  CD1 LEU E 126      17.448  -5.889  41.431  1.00 22.84           C  
+ATOM   2020  CD2 LEU E 126      18.628  -3.766  41.117  1.00 22.52           C  
+ATOM   2021  N   HIS E 127      21.796  -7.231  42.187  1.00 21.08           N  
+ATOM   2022  CA  HIS E 127      22.645  -7.884  41.223  1.00 21.64           C  
+ATOM   2023  C   HIS E 127      22.648  -9.423  41.440  1.00 22.00           C  
+ATOM   2024  O   HIS E 127      22.482 -10.221  40.525  1.00 18.59           O  
+ATOM   2025  CB  HIS E 127      24.108  -7.389  41.261  1.00 19.28           C  
+ATOM   2026  CG  HIS E 127      24.969  -8.124  40.259  1.00 24.21           C  
+ATOM   2027  ND1 HIS E 127      24.944  -7.825  38.907  1.00 24.64           N  
+ATOM   2028  CD2 HIS E 127      25.780  -9.200  40.381  1.00 22.67           C  
+ATOM   2029  CE1 HIS E 127      25.674  -8.696  38.233  1.00 28.32           C  
+ATOM   2030  NE2 HIS E 127      26.290  -9.471  39.105  1.00 25.20           N  
+ATOM   2031  N   ALA E 128      22.921  -9.797  42.676  1.00 22.23           N  
+ATOM   2032  CA  ALA E 128      22.915 -11.194  43.064  1.00 23.30           C  
+ATOM   2033  C   ALA E 128      21.541 -11.895  42.871  1.00 21.68           C  
+ATOM   2034  O   ALA E 128      21.519 -13.071  42.431  1.00 22.23           O  
+ATOM   2035  CB  ALA E 128      23.472 -11.357  44.491  1.00 22.95           C  
+ATOM   2036  N   PHE E 129      20.458 -11.173  43.128  1.00 19.65           N  
+ATOM   2037  CA  PHE E 129      19.098 -11.649  42.921  1.00 20.03           C  
+ATOM   2038  C   PHE E 129      18.818 -11.966  41.472  1.00 18.85           C  
+ATOM   2039  O   PHE E 129      18.358 -13.061  41.141  1.00 19.15           O  
+ATOM   2040  CB  PHE E 129      18.089 -10.676  43.506  1.00 19.46           C  
+ATOM   2041  CG  PHE E 129      16.665 -11.110  43.387  1.00 20.88           C  
+ATOM   2042  CD1 PHE E 129      16.039 -11.796  44.428  1.00 21.69           C  
+ATOM   2043  CD2 PHE E 129      15.901 -10.685  42.329  1.00 21.95           C  
+ATOM   2044  CE1 PHE E 129      14.749 -12.135  44.338  1.00 20.80           C  
+ATOM   2045  CE2 PHE E 129      14.560 -10.978  42.268  1.00 25.24           C  
+ATOM   2046  CZ  PHE E 129      13.994 -11.726  43.254  1.00 24.26           C  
+ATOM   2047  N   VAL E 130      19.234 -11.074  40.598  1.00 20.25           N  
+ATOM   2048  CA  VAL E 130      19.001 -11.275  39.179  1.00 20.21           C  
+ATOM   2049  C   VAL E 130      19.881 -12.465  38.665  1.00 21.34           C  
+ATOM   2050  O   VAL E 130      19.495 -13.202  37.770  1.00 22.12           O  
+ATOM   2051  CB  VAL E 130      19.355 -10.002  38.416  1.00 20.69           C  
+ATOM   2052  CG1 VAL E 130      19.408 -10.263  36.966  1.00 25.42           C  
+ATOM   2053  CG2 VAL E 130      18.393  -8.827  38.722  1.00 22.86           C  
+ATOM   2054  N   ASP E 131      21.070 -12.634  39.236  1.00 21.63           N  
+ATOM   2055  CA  ASP E 131      21.959 -13.762  38.897  1.00 20.97           C  
+ATOM   2056  C   ASP E 131      21.322 -15.115  39.269  1.00 21.85           C  
+ATOM   2057  O   ASP E 131      21.707 -16.162  38.690  1.00 21.44           O  
+ATOM   2058  CB  ASP E 131      23.257 -13.655  39.660  1.00 19.74           C  
+ATOM   2059  CG  ASP E 131      24.278 -12.782  38.991  1.00 21.12           C  
+ATOM   2060  OD1 ASP E 131      24.069 -12.355  37.831  1.00 19.45           O  
+ATOM   2061  OD2 ASP E 131      25.363 -12.591  39.611  1.00 22.73           O  
+ATOM   2062  N   LEU E 132      20.424 -15.119  40.265  1.00 20.65           N  
+ATOM   2063  CA  LEU E 132      19.738 -16.316  40.593  1.00 21.76           C  
+ATOM   2064  C   LEU E 132      18.657 -16.720  39.633  1.00 23.25           C  
+ATOM   2065  O   LEU E 132      18.169 -17.845  39.773  1.00 24.17           O  
+ATOM   2066  CB  LEU E 132      19.116 -16.265  41.989  1.00 21.84           C  
+ATOM   2067  CG  LEU E 132      20.185 -16.228  43.060  1.00 23.86           C  
+ATOM   2068  CD1 LEU E 132      19.480 -15.875  44.332  1.00 24.66           C  
+ATOM   2069  CD2 LEU E 132      21.079 -17.520  43.083  1.00 25.95           C  
+ATOM   2070  N   HIS E 133      18.192 -15.815  38.769  1.00 23.79           N  
+ATOM   2071  CA  HIS E 133      17.280 -16.147  37.675  1.00 24.19           C  
+ATOM   2072  C   HIS E 133      17.911 -16.839  36.484  1.00 25.44           C  
+ATOM   2073  O   HIS E 133      18.921 -16.371  35.981  1.00 24.17           O  
+ATOM   2074  CB  HIS E 133      16.610 -14.897  37.172  1.00 24.14           C  
+ATOM   2075  CG  HIS E 133      15.410 -14.531  37.986  1.00 23.54           C  
+ATOM   2076  ND1 HIS E 133      15.500 -13.878  39.196  1.00 28.31           N  
+ATOM   2077  CD2 HIS E 133      14.095 -14.801  37.801  1.00 25.99           C  
+ATOM   2078  CE1 HIS E 133      14.283 -13.723  39.705  1.00 22.83           C  
+ATOM   2079  NE2 HIS E 133      13.418 -14.278  38.875  1.00 27.16           N  
+ATOM   2080  N   GLU E 134      17.293 -17.898  35.984  1.00 26.21           N  
+ATOM   2081  CA  GLU E 134      17.816 -18.555  34.800  1.00 27.77           C  
+ATOM   2082  C   GLU E 134      16.882 -18.176  33.655  1.00 27.38           C  
+ATOM   2083  O   GLU E 134      15.688 -18.489  33.711  1.00 28.86           O  
+ATOM   2084  CB AGLU E 134      17.852 -20.081  34.999  0.50 28.66           C  
+ATOM   2085  CB BGLU E 134      17.950 -20.088  35.010  0.50 28.69           C  
+ATOM   2086  CG AGLU E 134      19.021 -20.745  34.315  0.50 31.88           C  
+ATOM   2087  CG BGLU E 134      19.304 -20.680  34.592  0.50 31.81           C  
+ATOM   2088  CD AGLU E 134      18.982 -20.519  32.827  0.50 34.32           C  
+ATOM   2089  CD BGLU E 134      20.304 -20.936  35.732  0.50 35.65           C  
+ATOM   2090  OE1AGLU E 134      18.057 -21.070  32.199  0.50 37.91           O  
+ATOM   2091  OE1BGLU E 134      21.309 -20.171  35.820  0.50 34.17           O  
+ATOM   2092  OE2AGLU E 134      19.838 -19.771  32.309  0.50 35.22           O  
+ATOM   2093  OE2BGLU E 134      20.143 -21.947  36.487  0.50 33.79           O  
+ATOM   2094  N   PHE E 135      17.393 -17.440  32.659  1.00 25.88           N  
+ATOM   2095  CA  PHE E 135      16.576 -17.010  31.515  1.00 25.92           C  
+ATOM   2096  C   PHE E 135      16.869 -17.763  30.204  1.00 27.09           C  
+ATOM   2097  O   PHE E 135      16.373 -17.408  29.160  1.00 26.80           O  
+ATOM   2098  CB  PHE E 135      16.712 -15.507  31.280  1.00 25.11           C  
+ATOM   2099  CG  PHE E 135      16.256 -14.629  32.445  1.00 21.82           C  
+ATOM   2100  CD1 PHE E 135      15.083 -14.889  33.149  1.00 23.94           C  
+ATOM   2101  CD2 PHE E 135      17.003 -13.498  32.801  1.00 23.03           C  
+ATOM   2102  CE1 PHE E 135      14.662 -14.065  34.174  1.00 22.16           C  
+ATOM   2103  CE2 PHE E 135      16.576 -12.672  33.874  1.00 24.63           C  
+ATOM   2104  CZ  PHE E 135      15.440 -12.959  34.549  1.00 21.88           C  
+ATOM   2105  N   THR E 136      17.663 -18.825  30.272  1.00 28.88           N  
+ATOM   2106  CA  THR E 136      18.067 -19.564  29.054  1.00 30.41           C  
+ATOM   2107  C   THR E 136      16.871 -20.056  28.244  1.00 30.70           C  
+ATOM   2108  O   THR E 136      15.927 -20.616  28.793  1.00 29.54           O  
+ATOM   2109  CB  THR E 136      18.983 -20.724  29.423  1.00 30.75           C  
+ATOM   2110  OG1 THR E 136      20.227 -20.187  29.900  1.00 34.84           O  
+ATOM   2111  CG2 THR E 136      19.369 -21.536  28.193  1.00 32.14           C  
+ATOM   2112  N   ASP E 137      16.923 -19.806  26.939  1.00 32.35           N  
+ATOM   2113  CA  ASP E 137      15.895 -20.234  25.959  1.00 33.69           C  
+ATOM   2114  C   ASP E 137      14.517 -19.655  26.252  1.00 33.40           C  
+ATOM   2115  O   ASP E 137      13.484 -20.300  25.995  1.00 33.76           O  
+ATOM   2116  CB  ASP E 137      15.812 -21.771  25.830  1.00 33.94           C  
+ATOM   2117  CG  ASP E 137      17.065 -22.403  25.191  1.00 38.26           C  
+ATOM   2118  OD1 ASP E 137      17.722 -21.805  24.291  1.00 42.46           O  
+ATOM   2119  OD2 ASP E 137      17.454 -23.553  25.523  1.00 43.39           O  
+ATOM   2120  N   LEU E 138      14.492 -18.437  26.818  1.00 32.69           N  
+ATOM   2121  CA  LEU E 138      13.262 -17.703  26.964  1.00 31.01           C  
+ATOM   2122  C   LEU E 138      13.376 -16.530  26.025  1.00 29.93           C  
+ATOM   2123  O   LEU E 138      14.453 -15.957  25.831  1.00 29.53           O  
+ATOM   2124  CB  LEU E 138      13.056 -17.222  28.406  1.00 30.26           C  
+ATOM   2125  CG  LEU E 138      12.882 -18.265  29.543  1.00 30.01           C  
+ATOM   2126  CD1 LEU E 138      12.646 -17.550  30.881  1.00 27.80           C  
+ATOM   2127  CD2 LEU E 138      11.731 -19.274  29.284  1.00 29.36           C  
+ATOM   2128  N   ASN E 139      12.273 -16.222  25.387  1.00 29.67           N  
+ATOM   2129  CA  ASN E 139      12.123 -14.934  24.748  1.00 30.24           C  
+ATOM   2130  C   ASN E 139      12.012 -13.848  25.810  1.00 28.32           C  
+ATOM   2131  O   ASN E 139      11.818 -14.128  27.026  1.00 27.12           O  
+ATOM   2132  CB  ASN E 139      10.965 -14.905  23.703  1.00 30.64           C  
+ATOM   2133  CG  ASN E 139       9.555 -14.956  24.314  1.00 33.65           C  
+ATOM   2134  OD1 ASN E 139       9.307 -14.427  25.362  1.00 39.19           O  
+ATOM   2135  ND2 ASN E 139       8.612 -15.585  23.593  1.00 35.22           N  
+ATOM   2136  N   LEU E 140      12.103 -12.612  25.349  1.00 27.15           N  
+ATOM   2137  CA  LEU E 140      12.244 -11.493  26.271  1.00 26.90           C  
+ATOM   2138  C   LEU E 140      11.029 -11.431  27.196  1.00 27.08           C  
+ATOM   2139  O   LEU E 140      11.168 -11.246  28.395  1.00 26.23           O  
+ATOM   2140  CB  LEU E 140      12.398 -10.175  25.499  1.00 27.23           C  
+ATOM   2141  CG  LEU E 140      12.556  -8.933  26.366  1.00 28.67           C  
+ATOM   2142  CD1 LEU E 140      13.901  -8.943  26.999  1.00 31.90           C  
+ATOM   2143  CD2 LEU E 140      12.428  -7.708  25.523  1.00 32.95           C  
+ATOM   2144  N   VAL E 141       9.823 -11.515  26.631  1.00 26.38           N  
+ATOM   2145  CA  VAL E 141       8.643 -11.417  27.466  1.00 27.00           C  
+ATOM   2146  C   VAL E 141       8.510 -12.558  28.492  1.00 25.30           C  
+ATOM   2147  O   VAL E 141       8.111 -12.334  29.609  1.00 24.98           O  
+ATOM   2148  CB  VAL E 141       7.362 -11.227  26.639  1.00 27.54           C  
+ATOM   2149  CG1 VAL E 141       7.094 -12.476  25.754  1.00 30.88           C  
+ATOM   2150  CG2 VAL E 141       6.211 -11.027  27.559  1.00 29.97           C  
+ATOM   2151  N   GLN E 142       8.809 -13.776  28.092  1.00 24.79           N  
+ATOM   2152  CA  GLN E 142       8.752 -14.915  28.999  1.00 25.41           C  
+ATOM   2153  C   GLN E 142       9.732 -14.709  30.153  1.00 24.40           C  
+ATOM   2154  O   GLN E 142       9.419 -15.023  31.308  1.00 23.68           O  
+ATOM   2155  CB  GLN E 142       9.135 -16.203  28.263  1.00 27.04           C  
+ATOM   2156  CG  GLN E 142       8.167 -16.646  27.235  1.00 30.17           C  
+ATOM   2157  CD  GLN E 142       8.683 -17.864  26.476  1.00 30.18           C  
+ATOM   2158  OE1 GLN E 142       9.899 -18.024  26.237  1.00 30.84           O  
+ATOM   2159  NE2 GLN E 142       7.772 -18.730  26.128  1.00 27.59           N  
+ATOM   2160  N   ALA E 143      10.893 -14.144  29.826  1.00 22.98           N  
+ATOM   2161  CA  ALA E 143      11.948 -13.892  30.833  1.00 22.90           C  
+ATOM   2162  C   ALA E 143      11.447 -12.813  31.770  1.00 22.44           C  
+ATOM   2163  O   ALA E 143      11.510 -12.950  32.986  1.00 22.97           O  
+ATOM   2164  CB  ALA E 143      13.237 -13.475  30.154  1.00 21.78           C  
+ATOM   2165  N   LEU E 144      10.858 -11.763  31.200  1.00 21.56           N  
+ATOM   2166  CA  LEU E 144      10.309 -10.707  32.028  1.00 23.14           C  
+ATOM   2167  C   LEU E 144       9.182 -11.203  32.924  1.00 21.86           C  
+ATOM   2168  O   LEU E 144       9.092 -10.795  34.038  1.00 22.01           O  
+ATOM   2169  CB  LEU E 144       9.791  -9.554  31.207  1.00 22.86           C  
+ATOM   2170  CG  LEU E 144      10.871  -8.513  30.892  1.00 27.12           C  
+ATOM   2171  CD1 LEU E 144      10.283  -7.540  29.887  1.00 30.25           C  
+ATOM   2172  CD2 LEU E 144      11.331  -7.821  32.193  1.00 25.83           C  
+ATOM   2173  N   ARG E 145       8.332 -12.087  32.423  1.00 21.85           N  
+ATOM   2174  CA  ARG E 145       7.256 -12.601  33.243  1.00 22.61           C  
+ATOM   2175  C   ARG E 145       7.807 -13.345  34.448  1.00 23.20           C  
+ATOM   2176  O   ARG E 145       7.305 -13.201  35.585  1.00 22.42           O  
+ATOM   2177  CB  ARG E 145       6.343 -13.505  32.419  1.00 23.51           C  
+ATOM   2178  CG  ARG E 145       5.415 -12.771  31.451  1.00 23.79           C  
+ATOM   2179  CD  ARG E 145       4.373 -13.728  30.761  1.00 25.91           C  
+ATOM   2180  NE  ARG E 145       3.792 -13.064  29.572  1.00 21.70           N  
+ATOM   2181  CZ  ARG E 145       2.855 -12.142  29.621  1.00 24.68           C  
+ATOM   2182  NH1 ARG E 145       2.372 -11.707  30.782  1.00 28.04           N  
+ATOM   2183  NH2 ARG E 145       2.398 -11.636  28.490  1.00 27.90           N  
+ATOM   2184  N   GLN E 146       8.850 -14.155  34.207  1.00 23.32           N  
+ATOM   2185  CA  GLN E 146       9.476 -14.930  35.288  1.00 23.81           C  
+ATOM   2186  C   GLN E 146      10.125 -13.985  36.298  1.00 22.43           C  
+ATOM   2187  O   GLN E 146       9.971 -14.098  37.518  1.00 22.63           O  
+ATOM   2188  CB  GLN E 146      10.530 -15.913  34.722  1.00 24.14           C  
+ATOM   2189  CG  GLN E 146      11.215 -16.765  35.806  1.00 26.86           C  
+ATOM   2190  CD  GLN E 146      12.445 -17.467  35.225  1.00 30.23           C  
+ATOM   2191  OE1 GLN E 146      12.300 -18.256  34.288  1.00 28.92           O  
+ATOM   2192  NE2 GLN E 146      13.631 -17.147  35.734  1.00 28.27           N  
+ATOM   2193  N   PHE E 147      10.818 -12.999  35.784  1.00 22.58           N  
+ATOM   2194  CA  PHE E 147      11.486 -12.044  36.661  1.00 22.59           C  
+ATOM   2195  C   PHE E 147      10.470 -11.315  37.520  1.00 22.69           C  
+ATOM   2196  O   PHE E 147      10.643 -11.227  38.730  1.00 23.09           O  
+ATOM   2197  CB  PHE E 147      12.299 -11.078  35.810  1.00 21.60           C  
+ATOM   2198  CG  PHE E 147      13.128 -10.123  36.588  1.00 21.34           C  
+ATOM   2199  CD1 PHE E 147      14.074 -10.575  37.500  1.00 24.15           C  
+ATOM   2200  CD2 PHE E 147      13.034  -8.755  36.325  1.00 21.75           C  
+ATOM   2201  CE1 PHE E 147      14.854  -9.704  38.188  1.00 23.54           C  
+ATOM   2202  CE2 PHE E 147      13.817  -7.863  37.034  1.00 24.40           C  
+ATOM   2203  CZ  PHE E 147      14.732  -8.326  37.947  1.00 19.74           C  
+ATOM   2204  N   LEU E 148       9.429 -10.768  36.888  1.00 23.74           N  
+ATOM   2205  CA  LEU E 148       8.402  -9.983  37.598  1.00 23.64           C  
+ATOM   2206  C   LEU E 148       7.403 -10.749  38.394  1.00 23.54           C  
+ATOM   2207  O   LEU E 148       6.604 -10.147  39.098  1.00 22.18           O  
+ATOM   2208  CB  LEU E 148       7.668  -8.986  36.688  1.00 23.29           C  
+ATOM   2209  CG  LEU E 148       8.627  -8.066  35.960  1.00 23.19           C  
+ATOM   2210  CD1 LEU E 148       7.962  -7.307  34.808  1.00 25.96           C  
+ATOM   2211  CD2 LEU E 148       9.332  -7.179  36.851  1.00 26.31           C  
+ATOM   2212  N   TRP E 149       7.497 -12.084  38.358  1.00 23.15           N  
+ATOM   2213  CA  TRP E 149       6.792 -12.945  39.265  1.00 23.89           C  
+ATOM   2214  C   TRP E 149       7.493 -13.078  40.632  1.00 23.36           C  
+ATOM   2215  O   TRP E 149       6.798 -13.286  41.623  1.00 24.03           O  
+ATOM   2216  CB  TRP E 149       6.526 -14.364  38.634  1.00 23.64           C  
+ATOM   2217  CG  TRP E 149       5.575 -15.211  39.419  1.00 25.88           C  
+ATOM   2218  CD1 TRP E 149       5.815 -16.436  40.010  1.00 31.15           C  
+ATOM   2219  CD2 TRP E 149       4.230 -14.877  39.731  1.00 24.83           C  
+ATOM   2220  NE1 TRP E 149       4.690 -16.847  40.694  1.00 30.30           N  
+ATOM   2221  CE2 TRP E 149       3.703 -15.917  40.531  1.00 29.08           C  
+ATOM   2222  CE3 TRP E 149       3.403 -13.794  39.413  1.00 25.74           C  
+ATOM   2223  CZ2 TRP E 149       2.378 -15.908  41.004  1.00 30.78           C  
+ATOM   2224  CZ3 TRP E 149       2.066 -13.789  39.912  1.00 28.20           C  
+ATOM   2225  CH2 TRP E 149       1.597 -14.829  40.682  1.00 30.52           C  
+ATOM   2226  N   SER E 150       8.811 -12.908  40.693  1.00 23.47           N  
+ATOM   2227  CA  SER E 150       9.622 -13.162  41.910  1.00 22.73           C  
+ATOM   2228  C   SER E 150       9.624 -11.961  42.905  1.00 23.29           C  
+ATOM   2229  O   SER E 150      10.104 -12.047  44.049  1.00 20.44           O  
+ATOM   2230  CB  SER E 150      11.058 -13.551  41.531  1.00 22.94           C  
+ATOM   2231  OG  SER E 150      11.756 -12.467  40.896  1.00 24.80           O  
+ATOM   2232  N   PHE E 151       9.120 -10.818  42.445  1.00 21.51           N  
+ATOM   2233  CA  PHE E 151       8.953  -9.675  43.296  1.00 21.63           C  
+ATOM   2234  C   PHE E 151       7.890  -8.736  42.662  1.00 21.97           C  
+ATOM   2235  O   PHE E 151       7.634  -8.807  41.465  1.00 21.55           O  
+ATOM   2236  CB  PHE E 151      10.242  -8.918  43.525  1.00 21.78           C  
+ATOM   2237  CG  PHE E 151      10.776  -8.253  42.301  1.00 21.54           C  
+ATOM   2238  CD1 PHE E 151      10.591  -6.897  42.100  1.00 23.88           C  
+ATOM   2239  CD2 PHE E 151      11.450  -8.959  41.315  1.00 19.30           C  
+ATOM   2240  CE1 PHE E 151      11.029  -6.270  40.971  1.00 20.33           C  
+ATOM   2241  CE2 PHE E 151      11.883  -8.310  40.148  1.00 22.45           C  
+ATOM   2242  CZ  PHE E 151      11.677  -6.953  39.998  1.00 21.25           C  
+ATOM   2243  N   ARG E 152       7.319  -7.841  43.466  1.00 22.73           N  
+ATOM   2244  CA  ARG E 152       6.365  -6.881  42.897  1.00 22.02           C  
+ATOM   2245  C   ARG E 152       7.129  -5.662  42.446  1.00 19.67           C  
+ATOM   2246  O   ARG E 152       7.801  -5.017  43.228  1.00 18.63           O  
+ATOM   2247  CB  ARG E 152       5.281  -6.505  43.890  1.00 24.53           C  
+ATOM   2248  CG  ARG E 152       4.191  -5.723  43.121  1.00 28.83           C  
+ATOM   2249  CD  ARG E 152       3.443  -4.825  43.932  1.00 38.97           C  
+ATOM   2250  NE  ARG E 152       2.365  -4.232  43.120  1.00 44.34           N  
+ATOM   2251  CZ  ARG E 152       1.107  -4.626  43.134  1.00 47.13           C  
+ATOM   2252  NH1 ARG E 152       0.709  -5.635  43.893  1.00 46.57           N  
+ATOM   2253  NH2 ARG E 152       0.237  -3.977  42.383  1.00 50.94           N  
+ATOM   2254  N   LEU E 153       7.030  -5.345  41.169  1.00 20.01           N  
+ATOM   2255  CA  LEU E 153       7.826  -4.240  40.622  1.00 20.28           C  
+ATOM   2256  C   LEU E 153       7.392  -2.933  41.327  1.00 20.53           C  
+ATOM   2257  O   LEU E 153       6.250  -2.659  41.345  1.00 19.30           O  
+ATOM   2258  CB  LEU E 153       7.584  -4.169  39.133  1.00 20.79           C  
+ATOM   2259  CG  LEU E 153       8.371  -3.175  38.349  1.00 20.03           C  
+ATOM   2260  CD1 LEU E 153       9.845  -3.519  38.318  1.00 20.70           C  
+ATOM   2261  CD2 LEU E 153       7.800  -3.047  36.999  1.00 24.21           C  
+ATOM   2262  N   PRO E 154       8.285  -2.141  41.880  1.00 20.59           N  
+ATOM   2263  CA  PRO E 154       7.929  -0.805  42.344  1.00 21.22           C  
+ATOM   2264  C   PRO E 154       7.390   0.083  41.188  1.00 22.86           C  
+ATOM   2265  O   PRO E 154       7.605  -0.203  39.994  1.00 23.07           O  
+ATOM   2266  CB  PRO E 154       9.252  -0.246  42.849  1.00 22.73           C  
+ATOM   2267  CG  PRO E 154      10.094  -1.417  43.143  1.00 23.09           C  
+ATOM   2268  CD  PRO E 154       9.721  -2.433  42.144  1.00 21.95           C  
+ATOM   2269  N   GLY E 155       6.748   1.175  41.569  1.00 22.15           N  
+ATOM   2270  CA  GLY E 155       6.152   2.075  40.587  1.00 21.48           C  
+ATOM   2271  C   GLY E 155       6.968   3.278  40.179  1.00 20.74           C  
+ATOM   2272  O   GLY E 155       6.498   3.974  39.279  1.00 19.72           O  
+ATOM   2273  N   GLU E 156       8.097   3.561  40.863  1.00 19.69           N  
+ATOM   2274  CA  GLU E 156       8.942   4.708  40.611  1.00 19.42           C  
+ATOM   2275  C   GLU E 156       9.847   4.410  39.448  1.00 18.69           C  
+ATOM   2276  O   GLU E 156      10.487   3.379  39.413  1.00 18.62           O  
+ATOM   2277  CB  GLU E 156       9.749   5.027  41.874  1.00 20.98           C  
+ATOM   2278  CG  GLU E 156       8.871   5.496  43.030  1.00 23.97           C  
+ATOM   2279  CD  GLU E 156       8.351   4.359  43.923  1.00 30.36           C  
+ATOM   2280  OE1 GLU E 156       8.575   3.150  43.658  1.00 27.56           O  
+ATOM   2281  OE2 GLU E 156       7.764   4.671  44.962  1.00 33.33           O  
+ATOM   2282  N   ALA E 157       9.941   5.317  38.485  1.00 18.52           N  
+ATOM   2283  CA  ALA E 157      10.736   5.081  37.299  1.00 19.55           C  
+ATOM   2284  C   ALA E 157      12.197   4.865  37.573  1.00 20.30           C  
+ATOM   2285  O   ALA E 157      12.793   4.028  36.903  1.00 21.36           O  
+ATOM   2286  CB  ALA E 157      10.558   6.247  36.270  1.00 20.19           C  
+ATOM   2287  N   GLN E 158      12.781   5.533  38.583  1.00 19.70           N  
+ATOM   2288  CA  GLN E 158      14.210   5.327  38.849  1.00 21.64           C  
+ATOM   2289  C   GLN E 158      14.533   3.850  39.241  1.00 20.90           C  
+ATOM   2290  O   GLN E 158      15.595   3.251  38.867  1.00 19.32           O  
+ATOM   2291  CB  GLN E 158      14.792   6.349  39.851  1.00 22.47           C  
+ATOM   2292  CG  GLN E 158      14.164   6.445  41.195  1.00 24.55           C  
+ATOM   2293  CD  GLN E 158      14.845   5.558  42.255  1.00 31.86           C  
+ATOM   2294  OE1 GLN E 158      15.747   4.776  41.919  1.00 35.15           O  
+ATOM   2295  NE2 GLN E 158      14.396   5.658  43.528  1.00 28.59           N  
+ATOM   2296  N   LYS E 159      13.598   3.253  39.976  1.00 19.48           N  
+ATOM   2297  CA  LYS E 159      13.680   1.878  40.410  1.00 19.58           C  
+ATOM   2298  C   LYS E 159      13.467   0.904  39.279  1.00 19.50           C  
+ATOM   2299  O   LYS E 159      14.246  -0.060  39.099  1.00 19.35           O  
+ATOM   2300  CB  LYS E 159      12.669   1.620  41.585  1.00 19.27           C  
+ATOM   2301  CG  LYS E 159      12.825   2.532  42.781  1.00 20.97           C  
+ATOM   2302  CD  LYS E 159      11.777   2.192  43.807  1.00 22.17           C  
+ATOM   2303  CE  LYS E 159      11.827   3.168  44.976  1.00 24.69           C  
+ATOM   2304  NZ  LYS E 159      10.609   3.032  45.816  1.00 28.51           N  
+ATOM   2305  N   ILE E 160      12.451   1.140  38.449  1.00 18.58           N  
+ATOM   2306  CA  ILE E 160      12.195   0.300  37.295  1.00 18.73           C  
+ATOM   2307  C   ILE E 160      13.332   0.309  36.299  1.00 20.81           C  
+ATOM   2308  O   ILE E 160      13.685  -0.726  35.675  1.00 21.12           O  
+ATOM   2309  CB  ILE E 160      10.851   0.747  36.603  1.00 18.72           C  
+ATOM   2310  CG1 ILE E 160       9.705   0.531  37.560  1.00 17.60           C  
+ATOM   2311  CG2 ILE E 160      10.611  -0.003  35.273  1.00 20.09           C  
+ATOM   2312  CD1 ILE E 160       8.304   1.074  37.086  1.00 18.16           C  
+ATOM   2313  N   ASP E 161      13.866   1.481  36.136  1.00 20.30           N  
+ATOM   2314  CA  ASP E 161      15.048   1.661  35.246  1.00 23.67           C  
+ATOM   2315  C   ASP E 161      16.212   0.804  35.674  1.00 23.51           C  
+ATOM   2316  O   ASP E 161      16.783   0.058  34.819  1.00 23.09           O  
+ATOM   2317  CB  ASP E 161      15.357   3.155  35.151  1.00 22.60           C  
+ATOM   2318  CG  ASP E 161      16.603   3.474  34.345  1.00 30.89           C  
+ATOM   2319  OD1 ASP E 161      16.531   3.412  33.122  1.00 34.44           O  
+ATOM   2320  OD2 ASP E 161      17.622   3.883  34.864  1.00 35.29           O  
+ATOM   2321  N   ARG E 162      16.606   0.921  36.928  1.00 23.02           N  
+ATOM   2322  CA  ARG E 162      17.704   0.137  37.510  1.00 25.20           C  
+ATOM   2323  C   ARG E 162      17.418  -1.369  37.428  1.00 25.44           C  
+ATOM   2324  O   ARG E 162      18.300  -2.154  37.070  1.00 23.28           O  
+ATOM   2325  CB  ARG E 162      17.936   0.616  38.928  1.00 26.36           C  
+ATOM   2326  CG  ARG E 162      19.008   0.111  39.761  1.00 31.19           C  
+ATOM   2327  CD  ARG E 162      18.634   0.352  41.345  1.00 34.88           C  
+ATOM   2328  NE  ARG E 162      18.617   1.742  41.416  1.00 35.06           N  
+ATOM   2329  CZ  ARG E 162      17.767   2.556  41.917  1.00 31.23           C  
+ATOM   2330  NH1 ARG E 162      16.803   2.250  42.738  1.00 29.92           N  
+ATOM   2331  NH2 ARG E 162      18.031   3.822  41.656  1.00 35.64           N  
+ATOM   2332  N   MET E 163      16.170  -1.758  37.682  1.00 22.65           N  
+ATOM   2333  CA  MET E 163      15.783  -3.160  37.621  1.00 22.96           C  
+ATOM   2334  C   MET E 163      15.828  -3.715  36.194  1.00 20.87           C  
+ATOM   2335  O   MET E 163      16.232  -4.847  35.957  1.00 20.75           O  
+ATOM   2336  CB  MET E 163      14.424  -3.365  38.303  1.00 22.54           C  
+ATOM   2337  CG  MET E 163      14.584  -3.194  39.785  1.00 23.76           C  
+ATOM   2338  SD  MET E 163      12.997  -2.961  40.607  1.00 25.69           S  
+ATOM   2339  CE  MET E 163      13.335  -3.682  42.206  1.00 26.70           C  
+ATOM   2340  N   MET E 164      15.433  -2.919  35.238  1.00 21.26           N  
+ATOM   2341  CA  MET E 164      15.439  -3.337  33.836  1.00 21.66           C  
+ATOM   2342  C   MET E 164      16.851  -3.421  33.303  1.00 22.45           C  
+ATOM   2343  O   MET E 164      17.146  -4.318  32.502  1.00 21.49           O  
+ATOM   2344  CB  MET E 164      14.565  -2.437  32.943  1.00 21.59           C  
+ATOM   2345  CG  MET E 164      13.063  -2.651  33.132  1.00 24.91           C  
+ATOM   2346  SD  MET E 164      12.477  -4.329  32.948  1.00 25.17           S  
+ATOM   2347  CE  MET E 164      12.375  -4.808  34.665  1.00 22.92           C  
+ATOM   2348  N   GLU E 165      17.721  -2.509  33.683  1.00 23.13           N  
+ATOM   2349  CA  GLU E 165      19.109  -2.651  33.239  1.00 23.80           C  
+ATOM   2350  C   GLU E 165      19.740  -3.880  33.783  1.00 23.61           C  
+ATOM   2351  O   GLU E 165      20.530  -4.552  33.094  1.00 22.22           O  
+ATOM   2352  CB  GLU E 165      19.950  -1.461  33.608  1.00 25.35           C  
+ATOM   2353  CG  GLU E 165      21.163  -1.381  32.638  1.00 32.49           C  
+ATOM   2354  CD  GLU E 165      21.953  -0.073  32.720  1.00 41.63           C  
+ATOM   2355  OE1 GLU E 165      21.770   0.683  33.693  1.00 43.66           O  
+ATOM   2356  OE2 GLU E 165      22.761   0.210  31.794  1.00 46.13           O  
+ATOM   2357  N   ALA E 166      19.515  -4.152  35.064  1.00 21.98           N  
+ATOM   2358  CA  ALA E 166      20.061  -5.355  35.637  1.00 22.51           C  
+ATOM   2359  C   ALA E 166      19.498  -6.640  34.982  1.00 23.00           C  
+ATOM   2360  O   ALA E 166      20.232  -7.561  34.703  1.00 21.80           O  
+ATOM   2361  CB  ALA E 166      19.810  -5.375  37.124  1.00 22.89           C  
+ATOM   2362  N   PHE E 167      18.187  -6.719  34.843  1.00 22.23           N  
+ATOM   2363  CA  PHE E 167      17.533  -7.748  34.068  1.00 22.65           C  
+ATOM   2364  C   PHE E 167      18.158  -7.964  32.661  1.00 23.04           C  
+ATOM   2365  O   PHE E 167      18.476  -9.093  32.246  1.00 21.13           O  
+ATOM   2366  CB  PHE E 167      16.043  -7.397  33.864  1.00 22.03           C  
+ATOM   2367  CG  PHE E 167      15.377  -8.279  32.900  1.00 22.46           C  
+ATOM   2368  CD1 PHE E 167      14.930  -9.544  33.279  1.00 21.59           C  
+ATOM   2369  CD2 PHE E 167      15.189  -7.877  31.624  1.00 19.11           C  
+ATOM   2370  CE1 PHE E 167      14.341 -10.356  32.357  1.00 20.59           C  
+ATOM   2371  CE2 PHE E 167      14.615  -8.689  30.707  1.00 20.71           C  
+ATOM   2372  CZ  PHE E 167      14.229  -9.968  31.082  1.00 24.63           C  
+ATOM   2373  N   ALA E 168      18.380  -6.872  31.966  1.00 21.98           N  
+ATOM   2374  CA  ALA E 168      18.836  -6.909  30.606  1.00 23.01           C  
+ATOM   2375  C   ALA E 168      20.231  -7.541  30.517  1.00 24.31           C  
+ATOM   2376  O   ALA E 168      20.469  -8.374  29.629  1.00 23.44           O  
+ATOM   2377  CB  ALA E 168      18.892  -5.525  30.043  1.00 24.51           C  
+ATOM   2378  N   GLN E 169      21.112  -7.157  31.443  1.00 24.78           N  
+ATOM   2379  CA  GLN E 169      22.493  -7.742  31.484  1.00 24.43           C  
+ATOM   2380  C   GLN E 169      22.392  -9.268  31.576  1.00 22.54           C  
+ATOM   2381  O   GLN E 169      23.003 -10.038  30.845  1.00 21.49           O  
+ATOM   2382  CB  GLN E 169      23.259  -7.173  32.682  1.00 25.69           C  
+ATOM   2383  CG  GLN E 169      23.653  -5.660  32.582  1.00 31.87           C  
+ATOM   2384  CD  GLN E 169      24.926  -5.409  31.748  1.00 39.37           C  
+ATOM   2385  OE1 GLN E 169      25.804  -6.296  31.589  1.00 47.20           O  
+ATOM   2386  NE2 GLN E 169      25.045  -4.198  31.232  1.00 46.88           N  
+ATOM   2387  N   ARG E 170      21.559  -9.739  32.467  1.00 21.41           N  
+ATOM   2388  CA  ARG E 170      21.389 -11.170  32.692  1.00 21.40           C  
+ATOM   2389  C   ARG E 170      20.721 -11.822  31.503  1.00 22.46           C  
+ATOM   2390  O   ARG E 170      21.141 -12.909  31.085  1.00 22.12           O  
+ATOM   2391  CB  ARG E 170      20.568 -11.399  33.917  1.00 21.42           C  
+ATOM   2392  CG  ARG E 170      20.355 -12.893  34.350  1.00 21.38           C  
+ATOM   2393  CD  ARG E 170      21.578 -13.563  34.967  1.00 23.19           C  
+ATOM   2394  NE  ARG E 170      21.245 -14.945  35.296  1.00 23.67           N  
+ATOM   2395  CZ  ARG E 170      22.115 -15.930  35.263  1.00 26.78           C  
+ATOM   2396  NH1 ARG E 170      23.387 -15.656  35.051  1.00 26.35           N  
+ATOM   2397  NH2 ARG E 170      21.757 -17.181  35.512  1.00 21.58           N  
+ATOM   2398  N   TYR E 171      19.638 -11.226  30.969  1.00 22.27           N  
+ATOM   2399  CA  TYR E 171      18.975 -11.768  29.795  1.00 22.04           C  
+ATOM   2400  C   TYR E 171      19.961 -12.015  28.682  1.00 22.67           C  
+ATOM   2401  O   TYR E 171      19.962 -13.098  28.013  1.00 24.71           O  
+ATOM   2402  CB  TYR E 171      17.777 -10.876  29.331  1.00 23.02           C  
+ATOM   2403  CG  TYR E 171      17.103 -11.554  28.183  1.00 22.42           C  
+ATOM   2404  CD1 TYR E 171      16.127 -12.522  28.402  1.00 25.23           C  
+ATOM   2405  CD2 TYR E 171      17.543 -11.319  26.862  1.00 23.62           C  
+ATOM   2406  CE1 TYR E 171      15.553 -13.219  27.294  1.00 25.94           C  
+ATOM   2407  CE2 TYR E 171      17.001 -12.011  25.782  1.00 26.66           C  
+ATOM   2408  CZ  TYR E 171      16.012 -12.964  26.013  1.00 23.05           C  
+ATOM   2409  OH  TYR E 171      15.476 -13.642  24.953  1.00 26.30           O  
+ATOM   2410  N   CYS E 172      20.834 -11.038  28.460  1.00 23.28           N  
+ATOM   2411  CA  CYS E 172      21.728 -11.130  27.350  1.00 24.04           C  
+ATOM   2412  C   CYS E 172      22.786 -12.206  27.593  1.00 25.01           C  
+ATOM   2413  O   CYS E 172      23.191 -12.882  26.656  1.00 24.84           O  
+ATOM   2414  CB  CYS E 172      22.363  -9.796  27.008  1.00 24.57           C  
+ATOM   2415  SG  CYS E 172      21.176  -8.652  26.205  1.00 27.44           S  
+ATOM   2416  N   LEU E 173      23.234 -12.350  28.828  1.00 25.04           N  
+ATOM   2417  CA  LEU E 173      24.202 -13.408  29.140  1.00 26.54           C  
+ATOM   2418  C   LEU E 173      23.588 -14.789  28.862  1.00 28.36           C  
+ATOM   2419  O   LEU E 173      24.240 -15.635  28.231  1.00 27.81           O  
+ATOM   2420  CB  LEU E 173      24.718 -13.303  30.568  1.00 27.06           C  
+ATOM   2421  CG  LEU E 173      25.688 -14.389  31.059  1.00 27.59           C  
+ATOM   2422  CD1 LEU E 173      26.960 -14.480  30.175  1.00 27.84           C  
+ATOM   2423  CD2 LEU E 173      26.076 -14.043  32.404  1.00 31.48           C  
+ATOM   2424  N   CYS E 174      22.337 -14.991  29.268  1.00 27.45           N  
+ATOM   2425  CA  CYS E 174      21.655 -16.254  29.155  1.00 29.29           C  
+ATOM   2426  C   CYS E 174      21.256 -16.549  27.714  1.00 30.74           C  
+ATOM   2427  O   CYS E 174      20.973 -17.717  27.367  1.00 30.70           O  
+ATOM   2428  CB  CYS E 174      20.400 -16.278  30.035  1.00 28.44           C  
+ATOM   2429  SG  CYS E 174      20.723 -16.237  31.808  1.00 33.13           S  
+ATOM   2430  N   ASN E 175      21.202 -15.510  26.878  1.00 31.43           N  
+ATOM   2431  CA  ASN E 175      20.673 -15.670  25.522  1.00 32.10           C  
+ATOM   2432  C   ASN E 175      21.516 -14.866  24.573  1.00 32.99           C  
+ATOM   2433  O   ASN E 175      21.009 -13.981  23.918  1.00 32.98           O  
+ATOM   2434  CB  ASN E 175      19.182 -15.281  25.397  1.00 32.20           C  
+ATOM   2435  CG  ASN E 175      18.269 -16.022  26.387  1.00 33.15           C  
+ATOM   2436  OD1 ASN E 175      18.021 -15.557  27.516  1.00 33.30           O  
+ATOM   2437  ND2 ASN E 175      17.808 -17.211  25.987  1.00 32.60           N  
+ATOM   2438  N   PRO E 176      22.797 -15.231  24.430  1.00 34.68           N  
+ATOM   2439  CA  PRO E 176      23.776 -14.400  23.697  1.00 35.09           C  
+ATOM   2440  C   PRO E 176      23.415 -14.270  22.234  1.00 35.08           C  
+ATOM   2441  O   PRO E 176      22.795 -15.178  21.686  1.00 35.34           O  
+ATOM   2442  CB  PRO E 176      25.096 -15.169  23.844  1.00 35.30           C  
+ATOM   2443  CG  PRO E 176      24.668 -16.590  24.144  1.00 35.10           C  
+ATOM   2444  CD  PRO E 176      23.401 -16.488  24.916  1.00 34.69           C  
+ATOM   2445  N   GLY E 177      23.745 -13.134  21.644  1.00 35.05           N  
+ATOM   2446  CA  GLY E 177      23.369 -12.863  20.269  1.00 36.23           C  
+ATOM   2447  C   GLY E 177      21.898 -12.635  19.897  1.00 36.03           C  
+ATOM   2448  O   GLY E 177      21.601 -12.433  18.700  1.00 35.14           O  
+ATOM   2449  N   VAL E 178      20.971 -12.671  20.853  1.00 35.19           N  
+ATOM   2450  CA  VAL E 178      19.584 -12.323  20.545  1.00 35.67           C  
+ATOM   2451  C   VAL E 178      19.522 -10.812  20.330  1.00 35.41           C  
+ATOM   2452  O   VAL E 178      18.771 -10.346  19.474  1.00 36.11           O  
+ATOM   2453  CB  VAL E 178      18.582 -12.757  21.671  1.00 36.19           C  
+ATOM   2454  CG1 VAL E 178      17.151 -12.120  21.466  1.00 36.81           C  
+ATOM   2455  CG2 VAL E 178      18.501 -14.297  21.739  1.00 36.64           C  
+ATOM   2456  N   PHE E 179      20.277 -10.050  21.127  1.00 34.67           N  
+ATOM   2457  CA  PHE E 179      20.421  -8.595  20.938  1.00 34.39           C  
+ATOM   2458  C   PHE E 179      21.853  -8.198  20.659  1.00 34.30           C  
+ATOM   2459  O   PHE E 179      22.782  -8.783  21.187  1.00 33.16           O  
+ATOM   2460  CB  PHE E 179      19.940  -7.816  22.189  1.00 34.64           C  
+ATOM   2461  CG  PHE E 179      18.527  -8.025  22.486  1.00 32.06           C  
+ATOM   2462  CD1 PHE E 179      17.570  -7.410  21.715  1.00 32.06           C  
+ATOM   2463  CD2 PHE E 179      18.129  -8.892  23.504  1.00 34.80           C  
+ATOM   2464  CE1 PHE E 179      16.231  -7.621  21.929  1.00 33.95           C  
+ATOM   2465  CE2 PHE E 179      16.771  -9.094  23.756  1.00 33.62           C  
+ATOM   2466  CZ  PHE E 179      15.816  -8.461  22.954  1.00 35.14           C  
+ATOM   2467  N   GLN E 180      22.018  -7.156  19.866  1.00 34.26           N  
+ATOM   2468  CA  GLN E 180      23.337  -6.667  19.512  1.00 35.23           C  
+ATOM   2469  C   GLN E 180      24.049  -6.002  20.669  1.00 33.74           C  
+ATOM   2470  O   GLN E 180      25.286  -5.982  20.708  1.00 32.19           O  
+ATOM   2471  CB  GLN E 180      23.235  -5.665  18.357  1.00 36.97           C  
+ATOM   2472  CG  GLN E 180      22.884  -6.276  17.036  1.00 41.14           C  
+ATOM   2473  CD  GLN E 180      22.764  -5.215  15.917  1.00 46.39           C  
+ATOM   2474  OE1 GLN E 180      21.796  -4.450  15.877  1.00 50.22           O  
+ATOM   2475  NE2 GLN E 180      23.750  -5.175  15.023  1.00 47.93           N  
+ATOM   2476  N   SER E 181      23.292  -5.450  21.612  1.00 29.90           N  
+ATOM   2477  CA  SER E 181      23.908  -4.853  22.785  1.00 30.16           C  
+ATOM   2478  C   SER E 181      22.975  -4.963  23.981  1.00 28.88           C  
+ATOM   2479  O   SER E 181      21.757  -5.019  23.822  1.00 26.49           O  
+ATOM   2480  CB  SER E 181      24.215  -3.380  22.553  1.00 30.57           C  
+ATOM   2481  OG  SER E 181      23.014  -2.677  22.276  1.00 31.80           O  
+ATOM   2482  N   THR E 182      23.535  -4.959  25.185  1.00 28.90           N  
+ATOM   2483  CA  THR E 182      22.687  -4.937  26.360  1.00 27.91           C  
+ATOM   2484  C   THR E 182      21.820  -3.685  26.421  1.00 25.76           C  
+ATOM   2485  O   THR E 182      20.752  -3.737  27.035  1.00 23.09           O  
+ATOM   2486  CB  THR E 182      23.500  -5.106  27.653  1.00 30.98           C  
+ATOM   2487  OG1 THR E 182      24.354  -3.984  27.848  1.00 35.68           O  
+ATOM   2488  CG2 THR E 182      24.518  -6.238  27.471  1.00 31.64           C  
+ATOM   2489  N   ASP E 183      22.261  -2.577  25.829  1.00 24.72           N  
+ATOM   2490  CA  ASP E 183      21.483  -1.331  25.813  1.00 25.72           C  
+ATOM   2491  C   ASP E 183      20.185  -1.542  25.085  1.00 24.77           C  
+ATOM   2492  O   ASP E 183      19.099  -1.065  25.536  1.00 25.33           O  
+ATOM   2493  CB  ASP E 183      22.250  -0.137  25.204  1.00 25.54           C  
+ATOM   2494  CG  ASP E 183      23.170   0.536  26.200  1.00 30.73           C  
+ATOM   2495  OD1 ASP E 183      23.168   0.152  27.363  1.00 32.35           O  
+ATOM   2496  OD2 ASP E 183      23.969   1.453  25.915  1.00 33.16           O  
+ATOM   2497  N   THR E 184      20.260  -2.208  23.945  1.00 23.64           N  
+ATOM   2498  CA  THR E 184      19.067  -2.513  23.182  1.00 24.07           C  
+ATOM   2499  C   THR E 184      18.078  -3.330  24.021  1.00 24.02           C  
+ATOM   2500  O   THR E 184      16.869  -3.066  24.072  1.00 21.64           O  
+ATOM   2501  CB  THR E 184      19.482  -3.271  21.922  1.00 25.26           C  
+ATOM   2502  OG1 THR E 184      20.346  -2.451  21.123  1.00 24.11           O  
+ATOM   2503  CG2 THR E 184      18.335  -3.544  21.073  1.00 25.73           C  
+ATOM   2504  N   CYS E 185      18.603  -4.300  24.755  1.00 23.97           N  
+ATOM   2505  CA  CYS E 185      17.734  -5.155  25.560  1.00 23.47           C  
+ATOM   2506  C   CYS E 185      17.138  -4.349  26.697  1.00 24.18           C  
+ATOM   2507  O   CYS E 185      15.934  -4.487  27.014  1.00 21.72           O  
+ATOM   2508  CB  CYS E 185      18.512  -6.326  26.112  1.00 24.20           C  
+ATOM   2509  SG  CYS E 185      17.577  -7.465  27.100  1.00 25.68           S  
+ATOM   2510  N   TYR E 186      17.978  -3.519  27.300  1.00 22.05           N  
+ATOM   2511  CA  TYR E 186      17.534  -2.696  28.433  1.00 23.84           C  
+ATOM   2512  C   TYR E 186      16.390  -1.708  28.026  1.00 22.64           C  
+ATOM   2513  O   TYR E 186      15.334  -1.677  28.673  1.00 21.63           O  
+ATOM   2514  CB  TYR E 186      18.767  -2.004  28.973  1.00 25.03           C  
+ATOM   2515  CG  TYR E 186      18.588  -0.718  29.672  1.00 24.52           C  
+ATOM   2516  CD1 TYR E 186      17.675  -0.539  30.701  1.00 25.29           C  
+ATOM   2517  CD2 TYR E 186      19.395   0.345  29.330  1.00 32.20           C  
+ATOM   2518  CE1 TYR E 186      17.508   0.678  31.296  1.00 25.61           C  
+ATOM   2519  CE2 TYR E 186      19.283   1.535  29.938  1.00 32.28           C  
+ATOM   2520  CZ  TYR E 186      18.318   1.729  30.917  1.00 33.98           C  
+ATOM   2521  OH  TYR E 186      18.279   2.991  31.486  1.00 33.13           O  
+ATOM   2522  N   VAL E 187      16.607  -0.950  26.966  1.00 22.59           N  
+ATOM   2523  CA  VAL E 187      15.610   0.030  26.468  1.00 22.01           C  
+ATOM   2524  C   VAL E 187      14.322  -0.665  26.038  1.00 22.62           C  
+ATOM   2525  O   VAL E 187      13.220  -0.195  26.382  1.00 20.72           O  
+ATOM   2526  CB  VAL E 187      16.189   0.961  25.397  1.00 22.23           C  
+ATOM   2527  CG1 VAL E 187      15.085   1.936  24.877  1.00 24.56           C  
+ATOM   2528  CG2 VAL E 187      17.369   1.737  25.990  1.00 22.60           C  
+ATOM   2529  N   LEU E 188      14.435  -1.806  25.351  1.00 20.30           N  
+ATOM   2530  CA  LEU E 188      13.241  -2.513  24.909  1.00 21.18           C  
+ATOM   2531  C   LEU E 188      12.482  -3.095  26.090  1.00 20.97           C  
+ATOM   2532  O   LEU E 188      11.264  -3.054  26.130  1.00 21.31           O  
+ATOM   2533  CB  LEU E 188      13.585  -3.611  23.894  1.00 21.41           C  
+ATOM   2534  CG  LEU E 188      12.493  -4.479  23.378  1.00 22.04           C  
+ATOM   2535  CD1 LEU E 188      11.522  -3.649  22.607  1.00 24.04           C  
+ATOM   2536  CD2 LEU E 188      13.103  -5.610  22.492  1.00 24.98           C  
+ATOM   2537  N   SER E 189      13.192  -3.629  27.088  1.00 20.42           N  
+ATOM   2538  CA  SER E 189      12.519  -4.160  28.255  1.00 19.60           C  
+ATOM   2539  C   SER E 189      11.744  -3.040  28.953  1.00 19.53           C  
+ATOM   2540  O   SER E 189      10.583  -3.245  29.419  1.00 20.02           O  
+ATOM   2541  CB  SER E 189      13.568  -4.748  29.220  1.00 21.02           C  
+ATOM   2542  OG  SER E 189      14.167  -5.956  28.610  1.00 21.94           O  
+ATOM   2543  N   TYR E 190      12.362  -1.871  29.053  1.00 19.16           N  
+ATOM   2544  CA  TYR E 190      11.703  -0.732  29.687  1.00 18.93           C  
+ATOM   2545  C   TYR E 190      10.470  -0.352  28.915  1.00 18.84           C  
+ATOM   2546  O   TYR E 190       9.440  -0.046  29.497  1.00 19.10           O  
+ATOM   2547  CB  TYR E 190      12.656   0.434  29.764  1.00 18.58           C  
+ATOM   2548  CG  TYR E 190      12.255   1.597  30.629  1.00 17.13           C  
+ATOM   2549  CD1 TYR E 190      12.609   1.636  31.951  1.00 21.02           C  
+ATOM   2550  CD2 TYR E 190      11.539   2.673  30.116  1.00 18.83           C  
+ATOM   2551  CE1 TYR E 190      12.266   2.707  32.797  1.00 23.48           C  
+ATOM   2552  CE2 TYR E 190      11.199   3.771  30.986  1.00 18.24           C  
+ATOM   2553  CZ  TYR E 190      11.610   3.763  32.300  1.00 21.03           C  
+ATOM   2554  OH  TYR E 190      11.342   4.805  33.128  1.00 22.47           O  
+ATOM   2555  N   SER E 191      10.530  -0.383  27.605  1.00 20.28           N  
+ATOM   2556  CA  SER E 191       9.365  -0.034  26.729  1.00 19.77           C  
+ATOM   2557  C   SER E 191       8.252  -1.056  26.854  1.00 19.36           C  
+ATOM   2558  O   SER E 191       7.066  -0.688  26.779  1.00 18.74           O  
+ATOM   2559  CB  SER E 191       9.776   0.108  25.220  1.00 23.02           C  
+ATOM   2560  OG  SER E 191       9.674  -1.126  24.637  1.00 30.72           O  
+ATOM   2561  N   VAL E 192       8.595  -2.301  27.196  1.00 18.86           N  
+ATOM   2562  CA  VAL E 192       7.584  -3.313  27.465  1.00 19.25           C  
+ATOM   2563  C   VAL E 192       6.875  -3.033  28.776  1.00 19.61           C  
+ATOM   2564  O   VAL E 192       5.672  -3.266  28.875  1.00 19.61           O  
+ATOM   2565  CB  VAL E 192       8.224  -4.738  27.509  1.00 18.87           C  
+ATOM   2566  CG1 VAL E 192       7.280  -5.807  28.056  1.00 22.99           C  
+ATOM   2567  CG2 VAL E 192       8.619  -5.124  26.122  1.00 22.51           C  
+ATOM   2568  N   ILE E 193       7.609  -2.586  29.795  1.00 18.24           N  
+ATOM   2569  CA  ILE E 193       6.998  -2.175  31.071  1.00 18.03           C  
+ATOM   2570  C   ILE E 193       6.085  -0.980  30.809  1.00 18.85           C  
+ATOM   2571  O   ILE E 193       4.947  -0.949  31.317  1.00 19.35           O  
+ATOM   2572  CB  ILE E 193       8.003  -1.805  32.185  1.00 17.95           C  
+ATOM   2573  CG1 ILE E 193       9.039  -2.923  32.479  1.00 21.15           C  
+ATOM   2574  CG2 ILE E 193       7.222  -1.496  33.438  1.00 22.66           C  
+ATOM   2575  CD1 ILE E 193       8.473  -4.251  32.802  1.00 22.96           C  
+ATOM   2576  N   MET E 194       6.516  -0.054  29.971  1.00 18.48           N  
+ATOM   2577  CA  MET E 194       5.692   1.063  29.607  1.00 19.53           C  
+ATOM   2578  C   MET E 194       4.410   0.573  28.900  1.00 19.93           C  
+ATOM   2579  O   MET E 194       3.331   1.051  29.161  1.00 20.20           O  
+ATOM   2580  CB  MET E 194       6.424   2.006  28.616  1.00 18.14           C  
+ATOM   2581  CG  MET E 194       7.466   2.883  29.320  1.00 19.87           C  
+ATOM   2582  SD  MET E 194       8.489   3.824  28.136  1.00 19.93           S  
+ATOM   2583  CE  MET E 194       7.299   4.840  27.646  1.00 23.12           C  
+ATOM   2584  N   LEU E 195       4.578  -0.376  28.014  1.00 19.76           N  
+ATOM   2585  CA  LEU E 195       3.449  -0.892  27.254  1.00 19.93           C  
+ATOM   2586  C   LEU E 195       2.414  -1.566  28.194  1.00 19.23           C  
+ATOM   2587  O   LEU E 195       1.180  -1.372  28.046  1.00 19.20           O  
+ATOM   2588  CB  LEU E 195       3.918  -1.882  26.202  1.00 19.29           C  
+ATOM   2589  CG  LEU E 195       2.730  -2.466  25.369  1.00 21.18           C  
+ATOM   2590  CD1 LEU E 195       2.056  -1.406  24.520  1.00 23.47           C  
+ATOM   2591  CD2 LEU E 195       3.131  -3.630  24.528  1.00 23.65           C  
+ATOM   2592  N   ASN E 196       2.884  -2.377  29.141  1.00 19.02           N  
+ATOM   2593  CA  ASN E 196       1.965  -3.002  30.105  1.00 18.36           C  
+ATOM   2594  C   ASN E 196       1.158  -1.996  30.837  1.00 19.56           C  
+ATOM   2595  O   ASN E 196      -0.053  -2.158  31.062  1.00 18.12           O  
+ATOM   2596  CB  ASN E 196       2.714  -3.942  31.090  1.00 19.91           C  
+ATOM   2597  CG  ASN E 196       1.773  -4.756  31.926  1.00 21.45           C  
+ATOM   2598  OD1 ASN E 196       1.507  -4.428  33.114  1.00 22.76           O  
+ATOM   2599  ND2 ASN E 196       1.218  -5.782  31.340  1.00 17.45           N  
+ATOM   2600  N   THR E 197       1.850  -0.959  31.313  1.00 18.97           N  
+ATOM   2601  CA  THR E 197       1.212   0.115  32.021  1.00 18.89           C  
+ATOM   2602  C   THR E 197       0.170   0.772  31.138  1.00 20.19           C  
+ATOM   2603  O   THR E 197      -0.949   0.984  31.595  1.00 20.56           O  
+ATOM   2604  CB  THR E 197       2.297   1.167  32.427  1.00 20.46           C  
+ATOM   2605  OG1 THR E 197       3.255   0.557  33.332  1.00 22.54           O  
+ATOM   2606  CG2 THR E 197       1.686   2.240  33.214  1.00 19.83           C  
+ATOM   2607  N   ASP E 198       0.554   1.197  29.940  1.00 20.14           N  
+ATOM   2608  CA  ASP E 198      -0.341   1.894  29.015  1.00 20.30           C  
+ATOM   2609  C   ASP E 198      -1.596   1.074  28.746  1.00 19.63           C  
+ATOM   2610  O   ASP E 198      -2.722   1.535  28.932  1.00 19.62           O  
+ATOM   2611  CB  ASP E 198       0.440   2.182  27.713  1.00 21.93           C  
+ATOM   2612  CG  ASP E 198      -0.290   3.061  26.776  1.00 26.60           C  
+ATOM   2613  OD1 ASP E 198      -1.292   2.546  26.152  1.00 26.06           O  
+ATOM   2614  OD2 ASP E 198       0.053   4.244  26.581  1.00 30.51           O  
+ATOM   2615  N   LEU E 199      -1.398  -0.194  28.417  1.00 18.62           N  
+ATOM   2616  CA  LEU E 199      -2.495  -1.031  27.988  1.00 18.73           C  
+ATOM   2617  C   LEU E 199      -3.397  -1.420  29.134  1.00 20.51           C  
+ATOM   2618  O   LEU E 199      -4.589  -1.564  28.946  1.00 18.67           O  
+ATOM   2619  CB  LEU E 199      -1.995  -2.279  27.277  1.00 19.75           C  
+ATOM   2620  CG  LEU E 199      -1.221  -2.024  25.993  1.00 20.02           C  
+ATOM   2621  CD1 LEU E 199      -1.008  -3.279  25.208  1.00 23.14           C  
+ATOM   2622  CD2 LEU E 199      -1.929  -1.039  25.121  1.00 24.56           C  
+ATOM   2623  N   HIS E 200      -2.848  -1.595  30.332  1.00 19.43           N  
+ATOM   2624  CA  HIS E 200      -3.642  -2.238  31.389  1.00 20.48           C  
+ATOM   2625  C   HIS E 200      -3.941  -1.456  32.600  1.00 19.74           C  
+ATOM   2626  O   HIS E 200      -4.780  -1.830  33.413  1.00 19.18           O  
+ATOM   2627  CB  HIS E 200      -3.024  -3.596  31.704  1.00 20.93           C  
+ATOM   2628  CG  HIS E 200      -2.900  -4.471  30.500  1.00 21.82           C  
+ATOM   2629  ND1 HIS E 200      -4.006  -4.884  29.793  1.00 22.27           N  
+ATOM   2630  CD2 HIS E 200      -1.826  -5.000  29.865  1.00 19.66           C  
+ATOM   2631  CE1 HIS E 200      -3.630  -5.672  28.802  1.00 23.58           C  
+ATOM   2632  NE2 HIS E 200      -2.315  -5.780  28.833  1.00 21.06           N  
+ATOM   2633  N   ASN E 201      -3.405  -0.282  32.671  1.00 20.35           N  
+ATOM   2634  CA  ASN E 201      -3.762   0.631  33.773  1.00 21.17           C  
+ATOM   2635  C   ASN E 201      -4.971   1.521  33.357  1.00 21.11           C  
+ATOM   2636  O   ASN E 201      -4.878   2.279  32.375  1.00 19.75           O  
+ATOM   2637  CB  ASN E 201      -2.529   1.513  34.129  1.00 20.46           C  
+ATOM   2638  CG  ASN E 201      -2.783   2.375  35.375  1.00 23.73           C  
+ATOM   2639  OD1 ASN E 201      -3.782   3.044  35.457  1.00 21.04           O  
+ATOM   2640  ND2 ASN E 201      -1.940   2.250  36.382  1.00 20.63           N  
+ATOM   2641  N   PRO E 202      -6.097   1.431  34.053  1.00 20.69           N  
+ATOM   2642  CA  PRO E 202      -7.333   2.150  33.681  1.00 22.94           C  
+ATOM   2643  C   PRO E 202      -7.271   3.657  33.742  1.00 23.07           C  
+ATOM   2644  O   PRO E 202      -8.098   4.358  33.181  1.00 21.46           O  
+ATOM   2645  CB  PRO E 202      -8.359   1.648  34.728  1.00 24.33           C  
+ATOM   2646  CG  PRO E 202      -7.839   0.481  35.184  1.00 25.86           C  
+ATOM   2647  CD  PRO E 202      -6.300   0.594  35.222  1.00 23.63           C  
+ATOM   2648  N   ASN E 203      -6.240   4.180  34.395  1.00 23.87           N  
+ATOM   2649  CA  ASN E 203      -5.994   5.652  34.346  1.00 24.39           C  
+ATOM   2650  C   ASN E 203      -5.487   6.157  33.009  1.00 25.11           C  
+ATOM   2651  O   ASN E 203      -5.436   7.357  32.788  1.00 25.26           O  
+ATOM   2652  CB  ASN E 203      -5.001   6.036  35.451  1.00 25.14           C  
+ATOM   2653  CG  ASN E 203      -5.589   5.826  36.814  1.00 29.35           C  
+ATOM   2654  OD1 ASN E 203      -6.675   6.353  37.101  1.00 32.71           O  
+ATOM   2655  ND2 ASN E 203      -4.982   4.945  37.609  1.00 36.51           N  
+ATOM   2656  N   VAL E 204      -5.073   5.247  32.130  1.00 24.46           N  
+ATOM   2657  CA  VAL E 204      -4.704   5.588  30.783  1.00 24.86           C  
+ATOM   2658  C   VAL E 204      -5.875   5.300  29.868  1.00 26.38           C  
+ATOM   2659  O   VAL E 204      -6.173   4.128  29.652  1.00 26.35           O  
+ATOM   2660  CB  VAL E 204      -3.476   4.788  30.321  1.00 22.98           C  
+ATOM   2661  CG1 VAL E 204      -2.998   5.251  28.910  1.00 24.27           C  
+ATOM   2662  CG2 VAL E 204      -2.281   4.946  31.360  1.00 27.47           C  
+ATOM   2663  N   ARG E 205      -6.450   6.335  29.266  1.00 27.65           N  
+ATOM   2664  CA  ARG E 205      -7.617   6.203  28.380  1.00 29.87           C  
+ATOM   2665  C   ARG E 205      -7.303   5.919  26.873  1.00 31.17           C  
+ATOM   2666  O   ARG E 205      -7.986   5.149  26.219  1.00 32.40           O  
+ATOM   2667  CB  ARG E 205      -8.427   7.487  28.558  1.00 30.78           C  
+ATOM   2668  CG  ARG E 205      -9.885   7.450  28.534  1.00 32.94           C  
+ATOM   2669  CD  ARG E 205     -10.581   8.773  28.055  1.00 36.90           C  
+ATOM   2670  NE  ARG E 205      -9.753   9.571  27.126  1.00 43.69           N  
+ATOM   2671  CZ  ARG E 205      -9.504   9.320  25.786  1.00 44.98           C  
+ATOM   2672  NH1 ARG E 205     -10.019   8.245  25.109  1.00 40.66           N  
+ATOM   2673  NH2 ARG E 205      -8.699  10.168  25.114  1.00 42.40           N  
+ATOM   2674  N   ASP E 206      -6.272   6.521  26.292  1.00 31.13           N  
+ATOM   2675  CA  ASP E 206      -6.004   6.431  24.838  1.00 32.41           C  
+ATOM   2676  C   ASP E 206      -4.879   5.422  24.579  1.00 30.83           C  
+ATOM   2677  O   ASP E 206      -3.701   5.836  24.407  1.00 33.01           O  
+ATOM   2678  CB  ASP E 206      -5.597   7.811  24.323  1.00 34.88           C  
+ATOM   2679  CG  ASP E 206      -5.482   7.922  22.794  1.00 40.77           C  
+ATOM   2680  OD1 ASP E 206      -5.769   6.949  22.027  1.00 49.59           O  
+ATOM   2681  OD2 ASP E 206      -5.102   9.014  22.278  1.00 45.81           O  
+ATOM   2682  N   LYS E 207      -5.257   4.142  24.467  1.00 26.68           N  
+ATOM   2683  CA  LYS E 207      -4.336   3.040  24.592  1.00 24.83           C  
+ATOM   2684  C   LYS E 207      -3.451   3.001  23.329  1.00 25.41           C  
+ATOM   2685  O   LYS E 207      -3.937   3.133  22.248  1.00 22.86           O  
+ATOM   2686  CB  LYS E 207      -5.044   1.707  24.680  1.00 22.94           C  
+ATOM   2687  CG  LYS E 207      -6.038   1.531  25.821  1.00 24.34           C  
+ATOM   2688  CD  LYS E 207      -5.487   1.880  27.121  1.00 22.00           C  
+ATOM   2689  CE  LYS E 207      -6.241   1.285  28.323  1.00 20.11           C  
+ATOM   2690  NZ  LYS E 207      -5.410   1.535  29.577  1.00 19.01           N  
+ATOM   2691  N   MET E 208      -2.169   2.760  23.511  1.00 24.96           N  
+ATOM   2692  CA  MET E 208      -1.229   2.566  22.421  1.00 27.24           C  
+ATOM   2693  C   MET E 208      -1.585   1.365  21.529  1.00 27.75           C  
+ATOM   2694  O   MET E 208      -1.846   0.293  22.025  1.00 28.46           O  
+ATOM   2695  CB  MET E 208       0.168   2.297  23.007  1.00 28.85           C  
+ATOM   2696  CG  MET E 208       1.312   2.772  22.129  1.00 33.51           C  
+ATOM   2697  SD  MET E 208       2.928   2.365  22.895  1.00 33.56           S  
+ATOM   2698  CE  MET E 208       2.598   2.283  24.690  1.00 35.42           C  
+ATOM   2699  N   GLY E 209      -1.604   1.572  20.222  1.00 28.48           N  
+ATOM   2700  CA  GLY E 209      -1.774   0.520  19.262  1.00 29.33           C  
+ATOM   2701  C   GLY E 209      -0.402   0.009  18.787  1.00 29.14           C  
+ATOM   2702  O   GLY E 209       0.648   0.550  19.147  1.00 26.67           O  
+ATOM   2703  N   LEU E 210      -0.420  -1.031  17.959  1.00 29.22           N  
+ATOM   2704  CA  LEU E 210       0.797  -1.641  17.448  1.00 30.52           C  
+ATOM   2705  C   LEU E 210       1.686  -0.636  16.755  1.00 31.32           C  
+ATOM   2706  O   LEU E 210       2.881  -0.577  17.052  1.00 31.96           O  
+ATOM   2707  CB  LEU E 210       0.480  -2.788  16.476  1.00 31.91           C  
+ATOM   2708  CG  LEU E 210       1.684  -3.330  15.715  1.00 32.16           C  
+ATOM   2709  CD1 LEU E 210       2.609  -4.113  16.666  1.00 35.04           C  
+ATOM   2710  CD2 LEU E 210       1.196  -4.170  14.522  1.00 34.78           C  
+ATOM   2711  N   GLU E 211       1.107   0.145  15.851  1.00 32.15           N  
+ATOM   2712  CA  GLU E 211       1.858   1.128  15.094  1.00 33.69           C  
+ATOM   2713  C   GLU E 211       2.617   2.093  16.014  1.00 32.87           C  
+ATOM   2714  O   GLU E 211       3.761   2.424  15.766  1.00 32.42           O  
+ATOM   2715  CB  GLU E 211       0.919   1.966  14.211  1.00 35.23           C  
+ATOM   2716  CG  GLU E 211       1.206   1.831  12.739  1.00 40.76           C  
+ATOM   2717  CD  GLU E 211       0.702   3.011  11.921  1.00 47.81           C  
+ATOM   2718  OE1 GLU E 211      -0.525   3.317  11.969  1.00 47.71           O  
+ATOM   2719  OE2 GLU E 211       1.557   3.624  11.218  1.00 52.72           O  
+ATOM   2720  N   ARG E 212       1.943   2.576  17.046  1.00 31.96           N  
+ATOM   2721  CA  ARG E 212       2.570   3.472  17.995  1.00 32.00           C  
+ATOM   2722  C   ARG E 212       3.679   2.777  18.757  1.00 29.92           C  
+ATOM   2723  O   ARG E 212       4.729   3.373  19.021  1.00 28.52           O  
+ATOM   2724  CB  ARG E 212       1.533   4.062  18.959  1.00 32.98           C  
+ATOM   2725  CG  ARG E 212       0.980   5.410  18.490  1.00 38.86           C  
+ATOM   2726  CD  ARG E 212      -0.427   5.725  19.020  1.00 46.36           C  
+ATOM   2727  NE  ARG E 212      -0.451   5.989  20.459  1.00 52.15           N  
+ATOM   2728  CZ  ARG E 212      -1.573   6.197  21.176  1.00 56.23           C  
+ATOM   2729  NH1 ARG E 212      -2.790   6.170  20.618  1.00 56.67           N  
+ATOM   2730  NH2 ARG E 212      -1.475   6.409  22.475  1.00 59.15           N  
+ATOM   2731  N   PHE E 213       3.455   1.520  19.135  1.00 27.35           N  
+ATOM   2732  CA  PHE E 213       4.467   0.754  19.842  1.00 26.52           C  
+ATOM   2733  C   PHE E 213       5.696   0.543  18.938  1.00 26.25           C  
+ATOM   2734  O   PHE E 213       6.834   0.762  19.353  1.00 27.56           O  
+ATOM   2735  CB  PHE E 213       3.928  -0.577  20.377  1.00 25.46           C  
+ATOM   2736  CG  PHE E 213       4.952  -1.381  21.155  1.00 25.60           C  
+ATOM   2737  CD1 PHE E 213       5.447  -0.919  22.354  1.00 25.44           C  
+ATOM   2738  CD2 PHE E 213       5.481  -2.572  20.641  1.00 24.64           C  
+ATOM   2739  CE1 PHE E 213       6.383  -1.640  23.062  1.00 20.50           C  
+ATOM   2740  CE2 PHE E 213       6.412  -3.285  21.362  1.00 25.39           C  
+ATOM   2741  CZ  PHE E 213       6.862  -2.830  22.564  1.00 24.82           C  
+ATOM   2742  N   VAL E 214       5.465   0.189  17.691  1.00 26.56           N  
+ATOM   2743  CA  VAL E 214       6.551   0.119  16.725  1.00 26.97           C  
+ATOM   2744  C   VAL E 214       7.289   1.473  16.596  1.00 27.50           C  
+ATOM   2745  O   VAL E 214       8.518   1.496  16.696  1.00 28.30           O  
+ATOM   2746  CB  VAL E 214       6.067  -0.383  15.345  1.00 27.73           C  
+ATOM   2747  CG1 VAL E 214       7.258  -0.389  14.249  1.00 28.36           C  
+ATOM   2748  CG2 VAL E 214       5.493  -1.730  15.487  1.00 27.06           C  
+ATOM   2749  N   ALA E 215       6.563   2.578  16.451  1.00 27.65           N  
+ATOM   2750  CA  ALA E 215       7.188   3.911  16.318  1.00 28.77           C  
+ATOM   2751  C   ALA E 215       7.998   4.326  17.549  1.00 28.38           C  
+ATOM   2752  O   ALA E 215       9.052   4.988  17.456  1.00 28.73           O  
+ATOM   2753  CB  ALA E 215       6.128   5.003  15.980  1.00 27.85           C  
+ATOM   2754  N   MET E 216       7.536   3.909  18.700  1.00 28.14           N  
+ATOM   2755  CA  MET E 216       8.224   4.259  19.931  1.00 29.08           C  
+ATOM   2756  C   MET E 216       9.628   3.632  20.028  1.00 25.79           C  
+ATOM   2757  O   MET E 216      10.525   4.209  20.603  1.00 26.59           O  
+ATOM   2758  CB  MET E 216       7.328   3.873  21.151  1.00 30.21           C  
+ATOM   2759  CG  MET E 216       7.879   4.294  22.498  1.00 35.25           C  
+ATOM   2760  SD  MET E 216       6.828   3.749  23.965  1.00 43.02           S  
+ATOM   2761  CE  MET E 216       6.620   2.166  23.536  1.00 37.76           C  
+ATOM   2762  N   ASN E 217       9.815   2.447  19.518  1.00 23.91           N  
+ATOM   2763  CA  ASN E 217      11.069   1.731  19.629  1.00 24.51           C  
+ATOM   2764  C   ASN E 217      12.014   2.009  18.435  1.00 26.28           C  
+ATOM   2765  O   ASN E 217      13.086   1.464  18.331  1.00 25.27           O  
+ATOM   2766  CB  ASN E 217      10.822   0.229  19.831  1.00 25.14           C  
+ATOM   2767  CG  ASN E 217      10.311  -0.084  21.261  1.00 26.21           C  
+ATOM   2768  OD1 ASN E 217      11.038   0.091  22.210  1.00 32.00           O  
+ATOM   2769  ND2 ASN E 217       9.086  -0.520  21.371  1.00 25.28           N  
+ATOM   2770  N   ARG E 218      11.605   2.889  17.551  1.00 29.32           N  
+ATOM   2771  CA  ARG E 218      12.488   3.272  16.454  1.00 32.09           C  
+ATOM   2772  C   ARG E 218      13.795   3.817  17.001  1.00 32.18           C  
+ATOM   2773  O   ARG E 218      13.809   4.570  17.973  1.00 33.45           O  
+ATOM   2774  CB  ARG E 218      11.794   4.293  15.574  1.00 33.92           C  
+ATOM   2775  CG  ARG E 218      10.951   3.637  14.489  1.00 39.16           C  
+ATOM   2776  CD  ARG E 218      10.708   4.506  13.256  1.00 44.94           C  
+ATOM   2777  NE  ARG E 218      11.883   4.588  12.396  1.00 48.11           N  
+ATOM   2778  CZ  ARG E 218      11.999   5.377  11.331  1.00 52.21           C  
+ATOM   2779  NH1 ARG E 218      10.997   6.192  10.951  1.00 52.29           N  
+ATOM   2780  NH2 ARG E 218      13.138   5.346  10.629  1.00 55.04           N  
+ATOM   2781  N   GLY E 219      14.907   3.365  16.452  1.00 32.79           N  
+ATOM   2782  CA  GLY E 219      16.206   3.924  16.798  1.00 33.12           C  
+ATOM   2783  C   GLY E 219      16.923   3.301  17.985  1.00 34.36           C  
+ATOM   2784  O   GLY E 219      18.080   3.603  18.226  1.00 34.09           O  
+ATOM   2785  N   ILE E 220      16.238   2.438  18.748  1.00 34.24           N  
+ATOM   2786  CA  ILE E 220      16.847   1.855  19.922  1.00 34.70           C  
+ATOM   2787  C   ILE E 220      17.804   0.698  19.653  1.00 34.38           C  
+ATOM   2788  O   ILE E 220      18.463   0.267  20.575  1.00 33.41           O  
+ATOM   2789  CB  ILE E 220      15.753   1.442  20.947  1.00 33.93           C  
+ATOM   2790  CG1 ILE E 220      14.985   0.217  20.483  1.00 35.31           C  
+ATOM   2791  CG2 ILE E 220      14.798   2.619  21.230  1.00 33.47           C  
+ATOM   2792  CD1 ILE E 220      14.237  -0.455  21.693  1.00 35.25           C  
+ATOM   2793  N   ASN E 221      17.819   0.140  18.441  1.00 34.83           N  
+ATOM   2794  CA  ASN E 221      18.787  -0.902  18.095  1.00 35.43           C  
+ATOM   2795  C   ASN E 221      20.119  -0.229  17.665  1.00 36.65           C  
+ATOM   2796  O   ASN E 221      20.484  -0.237  16.498  1.00 35.19           O  
+ATOM   2797  CB  ASN E 221      18.221  -1.863  17.015  1.00 35.60           C  
+ATOM   2798  CG  ASN E 221      19.068  -3.122  16.812  1.00 36.72           C  
+ATOM   2799  OD1 ASN E 221      19.807  -3.546  17.699  1.00 39.17           O  
+ATOM   2800  ND2 ASN E 221      18.987  -3.705  15.614  1.00 37.18           N  
+ATOM   2801  N   GLU E 222      20.822   0.371  18.626  1.00 37.30           N  
+ATOM   2802  CA  GLU E 222      22.103   1.040  18.362  1.00 39.14           C  
+ATOM   2803  C   GLU E 222      21.982   2.109  17.244  1.00 39.14           C  
+ATOM   2804  O   GLU E 222      22.864   2.277  16.382  1.00 39.21           O  
+ATOM   2805  CB  GLU E 222      23.197  -0.004  18.097  1.00 40.02           C  
+ATOM   2806  CG  GLU E 222      23.466  -0.919  19.283  1.00 41.36           C  
+ATOM   2807  CD  GLU E 222      24.194  -0.204  20.417  1.00 46.57           C  
+ATOM   2808  OE1 GLU E 222      25.331   0.270  20.155  1.00 50.06           O  
+ATOM   2809  OE2 GLU E 222      23.671  -0.128  21.577  1.00 48.20           O  
+ATOM   2810  N   GLY E 223      20.878   2.867  17.320  1.00 38.47           N  
+ATOM   2811  CA  GLY E 223      20.569   3.922  16.378  1.00 39.29           C  
+ATOM   2812  C   GLY E 223      19.686   3.485  15.224  1.00 38.37           C  
+ATOM   2813  O   GLY E 223      19.226   4.339  14.493  1.00 39.10           O  
+ATOM   2814  N   GLY E 224      19.509   2.170  15.044  1.00 37.68           N  
+ATOM   2815  CA  GLY E 224      18.627   1.596  14.036  1.00 37.40           C  
+ATOM   2816  C   GLY E 224      17.398   0.915  14.655  1.00 37.26           C  
+ATOM   2817  O   GLY E 224      17.062   1.124  15.864  1.00 36.85           O  
+ATOM   2818  N   ASP E 225      16.724   0.105  13.842  1.00 36.27           N  
+ATOM   2819  CA  ASP E 225      15.431  -0.469  14.209  1.00 36.50           C  
+ATOM   2820  C   ASP E 225      15.520  -1.974  14.461  1.00 35.82           C  
+ATOM   2821  O   ASP E 225      16.340  -2.680  13.852  1.00 34.34           O  
+ATOM   2822  CB  ASP E 225      14.381  -0.197  13.124  1.00 36.91           C  
+ATOM   2823  CG  ASP E 225      13.970   1.288  13.034  1.00 39.49           C  
+ATOM   2824  OD1 ASP E 225      14.411   2.117  13.861  1.00 39.68           O  
+ATOM   2825  OD2 ASP E 225      13.213   1.718  12.132  1.00 41.97           O  
+ATOM   2826  N   LEU E 226      14.675  -2.461  15.373  1.00 34.18           N  
+ATOM   2827  CA  LEU E 226      14.459  -3.889  15.537  1.00 34.54           C  
+ATOM   2828  C   LEU E 226      13.448  -4.316  14.480  1.00 33.39           C  
+ATOM   2829  O   LEU E 226      12.756  -3.460  13.924  1.00 31.96           O  
+ATOM   2830  CB  LEU E 226      13.935  -4.210  16.948  1.00 35.13           C  
+ATOM   2831  CG  LEU E 226      14.915  -3.912  18.088  1.00 37.71           C  
+ATOM   2832  CD1 LEU E 226      14.196  -3.905  19.440  1.00 37.89           C  
+ATOM   2833  CD2 LEU E 226      16.088  -4.874  18.124  1.00 38.31           C  
+ATOM   2834  N   PRO E 227      13.362  -5.613  14.188  1.00 33.55           N  
+ATOM   2835  CA  PRO E 227      12.393  -6.106  13.194  1.00 33.75           C  
+ATOM   2836  C   PRO E 227      10.942  -5.931  13.631  1.00 34.78           C  
+ATOM   2837  O   PRO E 227      10.623  -6.021  14.833  1.00 33.03           O  
+ATOM   2838  CB  PRO E 227      12.754  -7.598  13.065  1.00 34.65           C  
+ATOM   2839  CG  PRO E 227      14.182  -7.685  13.574  1.00 34.42           C  
+ATOM   2840  CD  PRO E 227      14.207  -6.707  14.702  1.00 33.18           C  
+ATOM   2841  N   GLU E 228      10.057  -5.653  12.691  1.00 34.48           N  
+ATOM   2842  CA  GLU E 228       8.699  -5.374  13.088  1.00 35.92           C  
+ATOM   2843  C   GLU E 228       8.061  -6.608  13.726  1.00 35.48           C  
+ATOM   2844  O   GLU E 228       7.330  -6.494  14.694  1.00 34.45           O  
+ATOM   2845  CB  GLU E 228       7.848  -4.836  11.936  1.00 37.07           C  
+ATOM   2846  CG  GLU E 228       6.439  -4.490  12.418  1.00 40.77           C  
+ATOM   2847  CD  GLU E 228       5.740  -3.387  11.644  1.00 46.05           C  
+ATOM   2848  OE1 GLU E 228       6.421  -2.480  11.079  1.00 49.10           O  
+ATOM   2849  OE2 GLU E 228       4.477  -3.429  11.632  1.00 50.77           O  
+ATOM   2850  N   GLU E 229       8.350  -7.793  13.223  1.00 35.16           N  
+ATOM   2851  CA  GLU E 229       7.693  -8.973  13.792  1.00 35.71           C  
+ATOM   2852  C   GLU E 229       8.070  -9.250  15.258  1.00 34.31           C  
+ATOM   2853  O   GLU E 229       7.287  -9.843  15.980  1.00 33.93           O  
+ATOM   2854  CB  GLU E 229       7.940 -10.228  12.934  1.00 36.39           C  
+ATOM   2855  CG  GLU E 229       6.994 -11.409  13.227  1.00 39.83           C  
+ATOM   2856  CD  GLU E 229       5.493 -11.163  12.897  1.00 44.77           C  
+ATOM   2857  OE1 GLU E 229       5.071 -10.054  12.433  1.00 45.00           O  
+ATOM   2858  OE2 GLU E 229       4.695 -12.113  13.119  1.00 47.57           O  
+ATOM   2859  N   LEU E 230       9.292  -8.914  15.663  1.00 33.31           N  
+ATOM   2860  CA  LEU E 230       9.716  -9.111  17.035  1.00 33.24           C  
+ATOM   2861  C   LEU E 230       8.881  -8.172  17.934  1.00 32.46           C  
+ATOM   2862  O   LEU E 230       8.367  -8.591  18.973  1.00 32.55           O  
+ATOM   2863  CB  LEU E 230      11.197  -8.777  17.170  1.00 33.92           C  
+ATOM   2864  CG  LEU E 230      11.869  -9.006  18.521  1.00 34.66           C  
+ATOM   2865  CD1 LEU E 230      13.410  -9.218  18.350  1.00 37.22           C  
+ATOM   2866  CD2 LEU E 230      11.594  -7.893  19.461  1.00 37.09           C  
+ATOM   2867  N   LEU E 231       8.727  -6.924  17.502  1.00 31.96           N  
+ATOM   2868  CA  LEU E 231       7.954  -5.924  18.272  1.00 31.25           C  
+ATOM   2869  C   LEU E 231       6.462  -6.258  18.292  1.00 30.82           C  
+ATOM   2870  O   LEU E 231       5.760  -6.029  19.286  1.00 29.25           O  
+ATOM   2871  CB  LEU E 231       8.145  -4.517  17.683  1.00 30.75           C  
+ATOM   2872  CG  LEU E 231       9.580  -3.979  17.764  1.00 32.02           C  
+ATOM   2873  CD1 LEU E 231       9.693  -2.589  17.132  1.00 30.60           C  
+ATOM   2874  CD2 LEU E 231      10.048  -3.966  19.219  1.00 33.13           C  
+ATOM   2875  N   ARG E 232       5.958  -6.767  17.178  1.00 29.83           N  
+ATOM   2876  CA  ARG E 232       4.570  -7.186  17.097  1.00 30.68           C  
+ATOM   2877  C   ARG E 232       4.276  -8.340  18.053  1.00 30.27           C  
+ATOM   2878  O   ARG E 232       3.229  -8.362  18.703  1.00 29.93           O  
+ATOM   2879  CB  ARG E 232       4.190  -7.577  15.668  1.00 31.65           C  
+ATOM   2880  CG  ARG E 232       2.819  -8.308  15.548  1.00 35.84           C  
+ATOM   2881  CD  ARG E 232       2.179  -8.253  14.138  1.00 44.23           C  
+ATOM   2882  NE  ARG E 232       3.227  -8.068  13.114  1.00 50.58           N  
+ATOM   2883  CZ  ARG E 232       3.187  -7.237  12.058  1.00 54.92           C  
+ATOM   2884  NH1 ARG E 232       2.118  -6.477  11.793  1.00 55.72           N  
+ATOM   2885  NH2 ARG E 232       4.240  -7.200  11.232  1.00 57.14           N  
+ATOM   2886  N   ASN E 233       5.184  -9.298  18.151  1.00 30.57           N  
+ATOM   2887  CA  ASN E 233       4.946 -10.446  19.034  1.00 30.44           C  
+ATOM   2888  C   ASN E 233       4.970 -10.043  20.517  1.00 29.65           C  
+ATOM   2889  O   ASN E 233       4.245 -10.634  21.306  1.00 27.86           O  
+ATOM   2890  CB  ASN E 233       5.945 -11.556  18.777  1.00 31.56           C  
+ATOM   2891  CG  ASN E 233       5.720 -12.268  17.409  1.00 34.31           C  
+ATOM   2892  OD1 ASN E 233       4.594 -12.365  16.881  1.00 37.45           O  
+ATOM   2893  ND2 ASN E 233       6.802 -12.760  16.841  1.00 35.86           N  
+ATOM   2894  N   LEU E 234       5.804  -9.050  20.862  1.00 28.49           N  
+ATOM   2895  CA  LEU E 234       5.878  -8.516  22.215  1.00 29.24           C  
+ATOM   2896  C   LEU E 234       4.565  -7.800  22.487  1.00 26.93           C  
+ATOM   2897  O   LEU E 234       3.947  -8.011  23.499  1.00 26.90           O  
+ATOM   2898  CB  LEU E 234       7.018  -7.491  22.377  1.00 30.47           C  
+ATOM   2899  CG  LEU E 234       8.444  -8.015  22.469  1.00 34.48           C  
+ATOM   2900  CD1 LEU E 234       9.457  -6.866  22.585  1.00 34.86           C  
+ATOM   2901  CD2 LEU E 234       8.518  -8.887  23.716  1.00 39.76           C  
+ATOM   2902  N   TYR E 235       4.143  -6.993  21.525  1.00 24.41           N  
+ATOM   2903  CA  TYR E 235       2.949  -6.187  21.664  1.00 24.04           C  
+ATOM   2904  C   TYR E 235       1.736  -7.069  21.946  1.00 23.71           C  
+ATOM   2905  O   TYR E 235       1.000  -6.868  22.920  1.00 22.31           O  
+ATOM   2906  CB  TYR E 235       2.759  -5.300  20.421  1.00 22.90           C  
+ATOM   2907  CG  TYR E 235       1.504  -4.491  20.493  1.00 24.01           C  
+ATOM   2908  CD1 TYR E 235       1.492  -3.267  21.134  1.00 28.86           C  
+ATOM   2909  CD2 TYR E 235       0.333  -4.952  19.918  1.00 29.96           C  
+ATOM   2910  CE1 TYR E 235       0.354  -2.544  21.215  1.00 34.40           C  
+ATOM   2911  CE2 TYR E 235      -0.835  -4.227  19.988  1.00 32.36           C  
+ATOM   2912  CZ  TYR E 235      -0.821  -3.025  20.656  1.00 33.14           C  
+ATOM   2913  OH  TYR E 235      -1.964  -2.252  20.737  1.00 36.80           O  
+ATOM   2914  N   ASP E 236       1.562  -8.087  21.109  1.00 24.83           N  
+ATOM   2915  CA  ASP E 236       0.478  -9.041  21.277  1.00 25.92           C  
+ATOM   2916  C   ASP E 236       0.549  -9.797  22.570  1.00 24.00           C  
+ATOM   2917  O   ASP E 236      -0.471 -10.028  23.149  1.00 24.89           O  
+ATOM   2918  CB  ASP E 236       0.411 -10.055  20.105  1.00 25.64           C  
+ATOM   2919  CG  ASP E 236       0.064  -9.394  18.802  1.00 30.88           C  
+ATOM   2920  OD1 ASP E 236      -0.503  -8.267  18.822  1.00 34.82           O  
+ATOM   2921  OD2 ASP E 236       0.356  -9.906  17.701  1.00 32.93           O  
+ATOM   2922  N   SER E 237       1.723 -10.217  23.018  1.00 25.06           N  
+ATOM   2923  CA  SER E 237       1.785 -11.008  24.255  1.00 24.91           C  
+ATOM   2924  C   SER E 237       1.289 -10.154  25.444  1.00 24.66           C  
+ATOM   2925  O   SER E 237       0.505 -10.613  26.265  1.00 23.48           O  
+ATOM   2926  CB  SER E 237       3.214 -11.512  24.560  1.00 26.98           C  
+ATOM   2927  OG  SER E 237       3.193 -12.240  25.808  1.00 27.82           O  
+ATOM   2928  N   ILE E 238       1.797  -8.928  25.547  1.00 22.64           N  
+ATOM   2929  CA  ILE E 238       1.373  -8.012  26.629  1.00 23.72           C  
+ATOM   2930  C   ILE E 238      -0.097  -7.604  26.563  1.00 22.86           C  
+ATOM   2931  O   ILE E 238      -0.780  -7.556  27.586  1.00 23.34           O  
+ATOM   2932  CB  ILE E 238       2.227  -6.755  26.582  1.00 21.72           C  
+ATOM   2933  CG1 ILE E 238       3.701  -7.074  26.866  1.00 25.13           C  
+ATOM   2934  CG2 ILE E 238       1.717  -5.731  27.532  1.00 23.16           C  
+ATOM   2935  CD1 ILE E 238       3.965  -7.765  28.202  1.00 25.94           C  
+ATOM   2936  N   ARG E 239      -0.571  -7.286  25.369  1.00 23.29           N  
+ATOM   2937  CA  ARG E 239      -1.994  -6.900  25.176  1.00 26.24           C  
+ATOM   2938  C   ARG E 239      -2.957  -7.992  25.620  1.00 26.12           C  
+ATOM   2939  O   ARG E 239      -3.961  -7.739  26.299  1.00 28.37           O  
+ATOM   2940  CB  ARG E 239      -2.274  -6.571  23.707  1.00 27.67           C  
+ATOM   2941  CG  ARG E 239      -3.687  -5.993  23.457  1.00 34.35           C  
+ATOM   2942  CD  ARG E 239      -4.014  -5.735  21.958  1.00 41.37           C  
+ATOM   2943  NE  ARG E 239      -4.737  -6.817  21.318  1.00 46.96           N  
+ATOM   2944  CZ  ARG E 239      -4.345  -7.536  20.235  1.00 54.81           C  
+ATOM   2945  NH1 ARG E 239      -3.170  -7.355  19.606  1.00 55.55           N  
+ATOM   2946  NH2 ARG E 239      -5.156  -8.494  19.776  1.00 57.09           N  
+ATOM   2947  N   ASN E 240      -2.658  -9.220  25.255  1.00 25.55           N  
+ATOM   2948  CA  ASN E 240      -3.565 -10.311  25.547  1.00 27.07           C  
+ATOM   2949  C   ASN E 240      -3.314 -10.956  26.934  1.00 25.47           C  
+ATOM   2950  O   ASN E 240      -4.174 -11.631  27.435  1.00 23.93           O  
+ATOM   2951  CB  ASN E 240      -3.584 -11.301  24.337  1.00 28.10           C  
+ATOM   2952  CG  ASN E 240      -3.955 -10.568  22.972  1.00 32.80           C  
+ATOM   2953  OD1 ASN E 240      -3.151 -10.561  22.024  1.00 40.66           O  
+ATOM   2954  ND2 ASN E 240      -5.146  -9.919  22.914  1.00 38.30           N  
+ATOM   2955  N   GLU E 241      -2.185 -10.684  27.602  1.00 22.98           N  
+ATOM   2956  CA  GLU E 241      -1.909 -11.233  28.929  1.00 23.54           C  
+ATOM   2957  C   GLU E 241      -1.025 -10.183  29.676  1.00 24.53           C  
+ATOM   2958  O   GLU E 241       0.176 -10.154  29.477  1.00 22.25           O  
+ATOM   2959  CB  GLU E 241      -1.163 -12.563  28.890  1.00 25.49           C  
+ATOM   2960  CG  GLU E 241      -0.880 -13.113  30.305  1.00 31.47           C  
+ATOM   2961  CD  GLU E 241      -0.189 -14.502  30.430  1.00 38.21           C  
+ATOM   2962  OE1 GLU E 241       0.670 -14.929  29.606  1.00 37.27           O  
+ATOM   2963  OE2 GLU E 241      -0.481 -15.167  31.453  1.00 43.47           O  
+ATOM   2964  N   PRO E 242      -1.618  -9.356  30.512  1.00 23.56           N  
+ATOM   2965  CA  PRO E 242      -0.799  -8.403  31.260  1.00 23.74           C  
+ATOM   2966  C   PRO E 242       0.160  -9.149  32.186  1.00 22.63           C  
+ATOM   2967  O   PRO E 242      -0.058 -10.316  32.634  1.00 19.17           O  
+ATOM   2968  CB  PRO E 242      -1.827  -7.668  32.123  1.00 25.18           C  
+ATOM   2969  CG  PRO E 242      -3.258  -8.013  31.620  1.00 25.50           C  
+ATOM   2970  CD  PRO E 242      -3.049  -9.298  30.848  1.00 24.69           C  
+ATOM   2971  N   PHE E 243       1.151  -8.423  32.665  1.00 21.58           N  
+ATOM   2972  CA  PHE E 243       1.950  -8.995  33.740  1.00 22.53           C  
+ATOM   2973  C   PHE E 243       1.081  -9.325  34.922  1.00 22.53           C  
+ATOM   2974  O   PHE E 243       0.292  -8.507  35.385  1.00 22.81           O  
+ATOM   2975  CB  PHE E 243       3.115  -8.089  34.123  1.00 20.98           C  
+ATOM   2976  CG  PHE E 243       4.176  -7.997  33.088  1.00 21.89           C  
+ATOM   2977  CD1 PHE E 243       4.876  -9.093  32.710  1.00 22.37           C  
+ATOM   2978  CD2 PHE E 243       4.596  -6.746  32.597  1.00 22.98           C  
+ATOM   2979  CE1 PHE E 243       5.904  -9.011  31.773  1.00 19.62           C  
+ATOM   2980  CE2 PHE E 243       5.572  -6.628  31.673  1.00 23.77           C  
+ATOM   2981  CZ  PHE E 243       6.238  -7.739  31.235  1.00 23.86           C  
+ATOM   2982  N   LYS E 244       1.177 -10.571  35.357  1.00 23.41           N  
+ATOM   2983  CA  LYS E 244       0.338 -11.118  36.429  1.00 25.46           C  
+ATOM   2984  C   LYS E 244       0.673 -10.409  37.732  1.00 25.72           C  
+ATOM   2985  O   LYS E 244       1.832 -10.122  37.992  1.00 23.12           O  
+ATOM   2986  CB  LYS E 244       0.654 -12.626  36.554  1.00 27.11           C  
+ATOM   2987  CG  LYS E 244      -0.506 -13.504  36.829  1.00 32.53           C  
+ATOM   2988  CD  LYS E 244      -0.006 -14.960  36.790  1.00 36.32           C  
+ATOM   2989  CE  LYS E 244      -0.894 -15.875  37.624  1.00 38.69           C  
+ATOM   2990  NZ  LYS E 244      -0.430 -17.295  37.548  1.00 41.76           N  
+ATOM   2991  N   ILE E 245      -0.325 -10.057  38.521  1.00 25.38           N  
+ATOM   2992  CA  ILE E 245      -0.079  -9.451  39.825  1.00 29.04           C  
+ATOM   2993  C   ILE E 245       0.376 -10.525  40.787  1.00 30.37           C  
+ATOM   2994  O   ILE E 245      -0.332 -11.493  40.964  1.00 30.55           O  
+ATOM   2995  CB  ILE E 245      -1.388  -8.861  40.437  1.00 31.04           C  
+ATOM   2996  CG1 ILE E 245      -2.167  -7.984  39.456  1.00 33.74           C  
+ATOM   2997  CG2 ILE E 245      -1.063  -8.178  41.789  1.00 33.73           C  
+ATOM   2998  CD1 ILE E 245      -1.387  -7.077  38.602  1.00 31.17           C  
+ATOM   2999  N   PRO E 246       1.531 -10.407  41.409  1.00 32.39           N  
+ATOM   3000  CA  PRO E 246       1.934 -11.406  42.412  1.00 34.29           C  
+ATOM   3001  C   PRO E 246       1.205 -11.381  43.744  1.00 35.48           C  
+ATOM   3002  O   PRO E 246       0.472 -10.407  43.950  1.00 38.38           O  
+ATOM   3003  CB  PRO E 246       3.404 -11.108  42.631  1.00 34.23           C  
+ATOM   3004  CG  PRO E 246       3.766 -10.024  41.759  1.00 35.16           C  
+ATOM   3005  CD  PRO E 246       2.562  -9.374  41.208  1.00 32.82           C  
+TER    3006      PRO E 246                                                      
+ATOM   3007  N   GLY B   2       2.139  -8.691   7.241  1.00 60.58           N  
+ATOM   3008  CA  GLY B   2       2.160 -10.104   6.766  1.00 60.55           C  
+ATOM   3009  C   GLY B   2       0.902 -10.821   7.211  1.00 59.97           C  
+ATOM   3010  O   GLY B   2       0.885 -11.385   8.312  1.00 61.09           O  
+ATOM   3011  N   ASN B   3      -0.131 -10.773   6.364  1.00 58.61           N  
+ATOM   3012  CA  ASN B   3      -1.433 -11.406   6.601  1.00 57.01           C  
+ATOM   3013  C   ASN B   3      -2.115 -11.700   5.246  1.00 55.54           C  
+ATOM   3014  O   ASN B   3      -2.576 -12.816   4.999  1.00 55.91           O  
+ATOM   3015  CB  ASN B   3      -2.305 -10.514   7.507  1.00 57.29           C  
+ATOM   3016  CG  ASN B   3      -3.804 -10.946   7.543  1.00 56.70           C  
+ATOM   3017  OD1 ASN B   3      -4.254 -11.652   8.449  1.00 59.11           O  
+ATOM   3018  ND2 ASN B   3      -4.568 -10.477   6.592  1.00 53.04           N  
+ATOM   3019  N   ILE B   4      -2.141 -10.691   4.377  1.00 53.34           N  
+ATOM   3020  CA  ILE B   4      -2.622 -10.737   2.951  1.00 50.82           C  
+ATOM   3021  C   ILE B   4      -3.853  -9.854   2.774  1.00 47.69           C  
+ATOM   3022  O   ILE B   4      -3.973  -9.128   1.786  1.00 46.28           O  
+ATOM   3023  CB  ILE B   4      -2.846 -12.160   2.255  1.00 51.49           C  
+ATOM   3024  CG1 ILE B   4      -3.978 -12.980   2.905  1.00 53.24           C  
+ATOM   3025  CG2 ILE B   4      -1.497 -12.911   2.046  1.00 51.59           C  
+ATOM   3026  CD1 ILE B   4      -5.118 -13.217   1.995  1.00 55.78           C  
+ATOM   3027  N   PHE B   5      -4.767  -9.905   3.731  1.00 43.80           N  
+ATOM   3028  CA  PHE B   5      -5.809  -8.909   3.750  1.00 42.31           C  
+ATOM   3029  C   PHE B   5      -5.149  -7.596   4.177  1.00 41.38           C  
+ATOM   3030  O   PHE B   5      -5.345  -6.575   3.559  1.00 39.76           O  
+ATOM   3031  CB  PHE B   5      -6.941  -9.296   4.698  1.00 42.01           C  
+ATOM   3032  CG  PHE B   5      -7.622 -10.574   4.331  1.00 38.38           C  
+ATOM   3033  CD1 PHE B   5      -8.285 -10.702   3.119  1.00 37.18           C  
+ATOM   3034  CD2 PHE B   5      -7.607 -11.657   5.205  1.00 36.52           C  
+ATOM   3035  CE1 PHE B   5      -8.918 -11.883   2.785  1.00 35.58           C  
+ATOM   3036  CE2 PHE B   5      -8.192 -12.858   4.852  1.00 36.01           C  
+ATOM   3037  CZ  PHE B   5      -8.872 -12.969   3.659  1.00 36.11           C  
+ATOM   3038  N   ALA B   6      -4.343  -7.635   5.230  1.00 41.94           N  
+ATOM   3039  CA  ALA B   6      -3.652  -6.434   5.686  1.00 42.61           C  
+ATOM   3040  C   ALA B   6      -2.814  -5.793   4.577  1.00 42.99           C  
+ATOM   3041  O   ALA B   6      -2.692  -4.561   4.519  1.00 42.03           O  
+ATOM   3042  CB  ALA B   6      -2.752  -6.741   6.929  1.00 42.92           C  
+ATOM   3043  N   ASN B   7      -2.255  -6.621   3.690  1.00 43.65           N  
+ATOM   3044  CA  ASN B   7      -1.356  -6.103   2.665  1.00 44.24           C  
+ATOM   3045  C   ASN B   7      -2.128  -5.338   1.598  1.00 43.85           C  
+ATOM   3046  O   ASN B   7      -1.571  -4.453   0.955  1.00 43.63           O  
+ATOM   3047  CB  ASN B   7      -0.469  -7.218   2.099  1.00 45.39           C  
+ATOM   3048  CG  ASN B   7       0.352  -7.931   3.195  1.00 47.68           C  
+ATOM   3049  OD1 ASN B   7       0.615  -7.361   4.272  1.00 51.99           O  
+ATOM   3050  ND2 ASN B   7       0.734  -9.190   2.934  1.00 50.85           N  
+ATOM   3051  N   LEU B   8      -3.420  -5.640   1.450  1.00 43.25           N  
+ATOM   3052  CA  LEU B   8      -4.312  -4.846   0.591  1.00 43.47           C  
+ATOM   3053  C   LEU B   8      -4.431  -3.401   1.041  1.00 44.05           C  
+ATOM   3054  O   LEU B   8      -4.789  -2.528   0.258  1.00 43.19           O  
+ATOM   3055  CB  LEU B   8      -5.727  -5.416   0.590  1.00 43.04           C  
+ATOM   3056  CG  LEU B   8      -5.956  -6.672  -0.220  1.00 42.83           C  
+ATOM   3057  CD1 LEU B   8      -7.336  -7.233   0.097  1.00 40.40           C  
+ATOM   3058  CD2 LEU B   8      -5.782  -6.357  -1.732  1.00 44.01           C  
+ATOM   3059  N   PHE B   9      -4.174  -3.167   2.318  1.00 44.72           N  
+ATOM   3060  CA  PHE B   9      -4.276  -1.834   2.886  1.00 46.46           C  
+ATOM   3061  C   PHE B   9      -2.904  -1.153   3.116  1.00 49.66           C  
+ATOM   3062  O   PHE B   9      -2.817  -0.175   3.848  1.00 50.34           O  
+ATOM   3063  CB  PHE B   9      -5.146  -1.927   4.154  1.00 45.52           C  
+ATOM   3064  CG  PHE B   9      -6.530  -2.456   3.863  1.00 39.96           C  
+ATOM   3065  CD1 PHE B   9      -7.524  -1.620   3.400  1.00 34.54           C  
+ATOM   3066  CD2 PHE B   9      -6.817  -3.797   4.009  1.00 35.82           C  
+ATOM   3067  CE1 PHE B   9      -8.798  -2.108   3.114  1.00 35.36           C  
+ATOM   3068  CE2 PHE B   9      -8.077  -4.282   3.713  1.00 32.84           C  
+ATOM   3069  CZ  PHE B   9      -9.056  -3.427   3.244  1.00 33.67           C  
+ATOM   3070  N   LYS B  10      -1.872  -1.638   2.411  1.00 53.17           N  
+ATOM   3071  CA  LYS B  10      -0.495  -1.090   2.436  1.00 55.84           C  
+ATOM   3072  C   LYS B  10      -0.436   0.424   2.294  1.00 57.75           C  
+ATOM   3073  O   LYS B  10       0.173   1.104   3.108  1.00 57.57           O  
+ATOM   3074  CB  LYS B  10       0.343  -1.656   1.260  1.00 56.38           C  
+ATOM   3075  CG  LYS B  10       1.088  -2.998   1.485  1.00 58.19           C  
+ATOM   3076  CD  LYS B  10       1.762  -3.521   0.167  1.00 59.77           C  
+ATOM   3077  CE  LYS B  10       0.777  -4.099  -0.868  1.00 60.04           C  
+ATOM   3078  NZ  LYS B  10       1.230  -3.865  -2.288  1.00 60.19           N  
+ATOM   3079  N   GLY B  11      -1.052   0.935   1.231  1.00 60.63           N  
+ATOM   3080  CA  GLY B  11      -0.795   2.293   0.777  1.00 62.94           C  
+ATOM   3081  C   GLY B  11      -1.786   3.323   1.272  1.00 64.91           C  
+ATOM   3082  O   GLY B  11      -2.009   4.333   0.597  1.00 65.41           O  
+ATOM   3083  N   LEU B  12      -2.359   3.089   2.452  1.00 66.99           N  
+ATOM   3084  CA  LEU B  12      -3.394   3.966   2.983  1.00 68.71           C  
+ATOM   3085  C   LEU B  12      -2.753   5.062   3.802  1.00 70.11           C  
+ATOM   3086  O   LEU B  12      -2.797   5.027   5.045  1.00 70.34           O  
+ATOM   3087  CB  LEU B  12      -4.432   3.181   3.803  1.00 68.96           C  
+ATOM   3088  CG  LEU B  12      -5.678   2.831   2.987  1.00 69.85           C  
+ATOM   3089  CD1 LEU B  12      -6.444   4.093   2.592  1.00 70.32           C  
+ATOM   3090  CD2 LEU B  12      -5.312   2.017   1.733  1.00 70.43           C  
+ATOM   3091  N   PHE B  13      -2.162   6.018   3.062  1.00 71.63           N  
+ATOM   3092  CA  PHE B  13      -1.469   7.214   3.577  1.00 72.44           C  
+ATOM   3093  C   PHE B  13      -1.384   7.192   5.087  1.00 72.22           C  
+ATOM   3094  O   PHE B  13      -2.321   7.637   5.761  1.00 72.72           O  
+ATOM   3095  CB  PHE B  13      -2.143   8.532   3.092  1.00 73.01           C  
+ATOM   3096  CG  PHE B  13      -3.543   8.349   2.494  1.00 75.65           C  
+ATOM   3097  CD1 PHE B  13      -4.669   8.181   3.322  1.00 76.69           C  
+ATOM   3098  CD2 PHE B  13      -3.730   8.358   1.098  1.00 77.42           C  
+ATOM   3099  CE1 PHE B  13      -5.950   8.018   2.768  1.00 77.02           C  
+ATOM   3100  CE2 PHE B  13      -5.005   8.191   0.543  1.00 77.57           C  
+ATOM   3101  CZ  PHE B  13      -6.118   8.023   1.382  1.00 77.32           C  
+ATOM   3102  N   GLY B  14      -0.278   6.650   5.608  1.00 71.56           N  
+ATOM   3103  CA  GLY B  14      -0.106   6.443   7.039  1.00 70.74           C  
+ATOM   3104  C   GLY B  14      -0.461   7.687   7.824  1.00 69.88           C  
+ATOM   3105  O   GLY B  14       0.428   8.394   8.314  1.00 70.16           O  
+ATOM   3106  N   LYS B  15      -1.767   7.932   7.959  1.00 68.42           N  
+ATOM   3107  CA  LYS B  15      -2.288   9.244   8.357  1.00 67.35           C  
+ATOM   3108  C   LYS B  15      -3.657   9.101   9.032  1.00 65.28           C  
+ATOM   3109  O   LYS B  15      -3.721   8.900  10.256  1.00 65.24           O  
+ATOM   3110  CB  LYS B  15      -2.339  10.222   7.144  1.00 67.79           C  
+ATOM   3111  CG  LYS B  15      -2.843  11.662   7.445  1.00 68.93           C  
+ATOM   3112  CD  LYS B  15      -2.055  12.370   8.584  1.00 69.83           C  
+ATOM   3113  CE  LYS B  15      -2.825  12.399   9.919  1.00 70.30           C  
+ATOM   3114  NZ  LYS B  15      -2.696  13.705  10.643  1.00 70.07           N  
+ATOM   3115  N   LYS B  16      -4.739   9.199   8.250  1.00 62.37           N  
+ATOM   3116  CA  LYS B  16      -6.077   9.336   8.838  1.00 60.14           C  
+ATOM   3117  C   LYS B  16      -6.584   7.943   9.193  1.00 57.00           C  
+ATOM   3118  O   LYS B  16      -6.670   7.093   8.310  1.00 56.71           O  
+ATOM   3119  CB  LYS B  16      -7.052  10.114   7.914  1.00 60.33           C  
+ATOM   3120  CG  LYS B  16      -7.154   9.659   6.445  1.00 62.08           C  
+ATOM   3121  CD  LYS B  16      -8.319  10.369   5.714  1.00 64.08           C  
+ATOM   3122  CE  LYS B  16      -9.706   9.802   6.106  1.00 64.68           C  
+ATOM   3123  NZ  LYS B  16     -10.417  10.630   7.135  1.00 64.60           N  
+ATOM   3124  N   GLU B  17      -6.837   7.698  10.485  1.00 53.56           N  
+ATOM   3125  CA  GLU B  17      -7.381   6.401  10.917  1.00 50.95           C  
+ATOM   3126  C   GLU B  17      -8.794   6.213  10.313  1.00 46.76           C  
+ATOM   3127  O   GLU B  17      -9.643   7.126  10.313  1.00 45.83           O  
+ATOM   3128  CB  GLU B  17      -7.343   6.213  12.450  1.00 51.64           C  
+ATOM   3129  CG  GLU B  17      -5.956   5.834  13.036  1.00 54.69           C  
+ATOM   3130  CD  GLU B  17      -5.982   4.681  14.081  1.00 58.10           C  
+ATOM   3131  OE1 GLU B  17      -5.899   4.951  15.316  1.00 57.00           O  
+ATOM   3132  OE2 GLU B  17      -6.067   3.490  13.669  1.00 59.67           O  
+ATOM   3133  N   MET B  18      -8.996   5.036   9.735  1.00 42.08           N  
+ATOM   3134  CA  MET B  18     -10.220   4.713   9.004  1.00 38.47           C  
+ATOM   3135  C   MET B  18     -10.938   3.579   9.677  1.00 34.63           C  
+ATOM   3136  O   MET B  18     -10.303   2.626  10.034  1.00 32.50           O  
+ATOM   3137  CB  MET B  18      -9.851   4.311   7.624  1.00 37.60           C  
+ATOM   3138  CG  MET B  18      -9.080   5.458   6.963  1.00 41.51           C  
+ATOM   3139  SD  MET B  18      -9.616   5.463   5.372  1.00 43.75           S  
+ATOM   3140  CE  MET B  18      -8.789   4.027   4.852  1.00 44.60           C  
+ATOM   3141  N   ARG B  19     -12.241   3.720   9.858  1.00 31.34           N  
+ATOM   3142  CA  ARG B  19     -13.049   2.725  10.588  1.00 30.14           C  
+ATOM   3143  C   ARG B  19     -14.100   2.109   9.647  1.00 26.98           C  
+ATOM   3144  O   ARG B  19     -14.768   2.805   8.928  1.00 26.83           O  
+ATOM   3145  CB  ARG B  19     -13.723   3.361  11.794  1.00 30.73           C  
+ATOM   3146  CG  ARG B  19     -12.804   3.613  13.052  1.00 34.05           C  
+ATOM   3147  CD  ARG B  19     -13.453   4.423  14.175  1.00 33.67           C  
+ATOM   3148  NE  ARG B  19     -14.399   3.603  14.931  1.00 34.64           N  
+ATOM   3149  CZ  ARG B  19     -15.716   3.579  14.717  1.00 35.77           C  
+ATOM   3150  NH1 ARG B  19     -16.267   4.303  13.750  1.00 35.92           N  
+ATOM   3151  NH2 ARG B  19     -16.480   2.790  15.439  1.00 35.71           N  
+ATOM   3152  N   ILE B  20     -14.223   0.784   9.659  1.00 25.69           N  
+ATOM   3153  CA  ILE B  20     -15.212   0.084   8.842  1.00 24.10           C  
+ATOM   3154  C   ILE B  20     -16.087  -0.687   9.803  1.00 22.89           C  
+ATOM   3155  O   ILE B  20     -15.530  -1.316  10.689  1.00 22.84           O  
+ATOM   3156  CB  ILE B  20     -14.545  -0.938   7.867  1.00 24.82           C  
+ATOM   3157  CG1 ILE B  20     -13.434  -0.292   7.013  1.00 25.51           C  
+ATOM   3158  CG2 ILE B  20     -15.617  -1.549   6.969  1.00 23.40           C  
+ATOM   3159  CD1 ILE B  20     -13.850   0.935   6.228  1.00 29.39           C  
+ATOM   3160  N   LEU B  21     -17.401  -0.549   9.720  1.00 22.59           N  
+ATOM   3161  CA  LEU B  21     -18.300  -1.358  10.547  1.00 23.35           C  
+ATOM   3162  C   LEU B  21     -18.914  -2.471   9.673  1.00 22.94           C  
+ATOM   3163  O   LEU B  21     -19.190  -2.265   8.479  1.00 20.37           O  
+ATOM   3164  CB  LEU B  21     -19.417  -0.523  11.109  1.00 23.65           C  
+ATOM   3165  CG  LEU B  21     -19.000   0.576  12.093  1.00 27.86           C  
+ATOM   3166  CD1 LEU B  21     -20.220   1.226  12.587  1.00 30.20           C  
+ATOM   3167  CD2 LEU B  21     -18.166   0.009  13.239  1.00 27.76           C  
+ATOM   3168  N   MET B  22     -19.048  -3.651  10.246  1.00 21.83           N  
+ATOM   3169  CA  MET B  22     -19.695  -4.788   9.591  1.00 22.28           C  
+ATOM   3170  C   MET B  22     -20.992  -5.156  10.278  1.00 22.56           C  
+ATOM   3171  O   MET B  22     -21.047  -5.360  11.490  1.00 21.86           O  
+ATOM   3172  CB  MET B  22     -18.751  -5.974   9.524  1.00 22.33           C  
+ATOM   3173  CG  MET B  22     -19.374  -7.211   8.881  1.00 26.76           C  
+ATOM   3174  SD  MET B  22     -18.227  -8.522   8.863  1.00 35.45           S  
+ATOM   3175  CE  MET B  22     -17.505  -8.174   7.752  1.00 25.59           C  
+ATOM   3176  N   VAL B  23     -22.073  -5.186   9.497  1.00 22.00           N  
+ATOM   3177  CA  VAL B  23     -23.411  -5.393   9.991  1.00 21.91           C  
+ATOM   3178  C   VAL B  23     -24.105  -6.450   9.135  1.00 22.66           C  
+ATOM   3179  O   VAL B  23     -23.649  -6.781   8.003  1.00 21.25           O  
+ATOM   3180  CB AVAL B  23     -24.285  -4.102  10.060  0.50 22.52           C  
+ATOM   3181  CB BVAL B  23     -24.192  -4.043   9.918  0.50 23.50           C  
+ATOM   3182  CG1AVAL B  23     -23.706  -3.070  11.038  0.50 23.53           C  
+ATOM   3183  CG1BVAL B  23     -25.618  -4.182  10.324  0.50 24.92           C  
+ATOM   3184  CG2AVAL B  23     -24.428  -3.471   8.671  0.50 20.69           C  
+ATOM   3185  CG2BVAL B  23     -23.466  -2.914  10.718  0.50 24.00           C  
+ATOM   3186  N   GLY B  24     -25.212  -6.970   9.667  1.00 23.31           N  
+ATOM   3187  CA  GLY B  24     -26.007  -8.028   9.006  1.00 23.85           C  
+ATOM   3188  C   GLY B  24     -26.830  -8.761  10.016  1.00 24.24           C  
+ATOM   3189  O   GLY B  24     -26.498  -8.751  11.231  1.00 24.19           O  
+ATOM   3190  N   LEU B  25     -27.855  -9.440   9.548  1.00 23.54           N  
+ATOM   3191  CA  LEU B  25     -28.725 -10.196  10.426  1.00 23.69           C  
+ATOM   3192  C   LEU B  25     -27.924 -11.300  11.090  1.00 24.40           C  
+ATOM   3193  O   LEU B  25     -26.848 -11.693  10.621  1.00 22.47           O  
+ATOM   3194  CB  LEU B  25     -29.913 -10.805   9.640  1.00 23.16           C  
+ATOM   3195  CG  LEU B  25     -30.871  -9.835   8.899  1.00 24.14           C  
+ATOM   3196  CD1 LEU B  25     -31.954 -10.644   8.306  1.00 27.80           C  
+ATOM   3197  CD2 LEU B  25     -31.416  -8.784   9.873  1.00 25.72           C  
+ATOM   3198  N   ASP B  26     -28.441 -11.767  12.222  1.00 25.97           N  
+ATOM   3199  CA  ASP B  26     -27.975 -12.986  12.853  1.00 26.09           C  
+ATOM   3200  C   ASP B  26     -27.850 -14.085  11.775  1.00 25.87           C  
+ATOM   3201  O   ASP B  26     -28.713 -14.244  10.923  1.00 23.44           O  
+ATOM   3202  CB  ASP B  26     -28.940 -13.508  13.912  1.00 27.37           C  
+ATOM   3203  CG  ASP B  26     -28.943 -12.641  15.210  1.00 32.16           C  
+ATOM   3204  OD1 ASP B  26     -27.977 -11.877  15.451  1.00 36.95           O  
+ATOM   3205  OD2 ASP B  26     -29.877 -12.696  16.034  1.00 41.55           O  
+ATOM   3206  N   ALA B  27     -26.717 -14.755  11.835  1.00 24.19           N  
+ATOM   3207  CA  ALA B  27     -26.391 -15.940  11.070  1.00 24.73           C  
+ATOM   3208  C   ALA B  27     -25.930 -15.614   9.638  1.00 23.39           C  
+ATOM   3209  O   ALA B  27     -25.721 -16.547   8.863  1.00 21.99           O  
+ATOM   3210  CB  ALA B  27     -27.531 -17.005  11.061  1.00 25.49           C  
+ATOM   3211  N   ALA B  28     -25.750 -14.346   9.308  1.00 22.14           N  
+ATOM   3212  CA  ALA B  28     -25.264 -13.997   7.962  1.00 22.15           C  
+ATOM   3213  C   ALA B  28     -23.854 -14.442   7.640  1.00 22.05           C  
+ATOM   3214  O   ALA B  28     -23.527 -14.765   6.474  1.00 20.61           O  
+ATOM   3215  CB  ALA B  28     -25.338 -12.516   7.765  1.00 22.43           C  
+ATOM   3216  N   GLY B  29     -23.003 -14.440   8.659  1.00 21.51           N  
+ATOM   3217  CA  GLY B  29     -21.609 -14.767   8.480  1.00 21.58           C  
+ATOM   3218  C   GLY B  29     -20.544 -13.854   9.004  1.00 21.38           C  
+ATOM   3219  O   GLY B  29     -19.344 -13.980   8.636  1.00 19.35           O  
+ATOM   3220  N   LYS B  30     -20.987 -12.855   9.766  1.00 19.88           N  
+ATOM   3221  CA  LYS B  30     -20.083 -11.836  10.208  1.00 20.66           C  
+ATOM   3222  C   LYS B  30     -18.942 -12.373  11.019  1.00 19.22           C  
+ATOM   3223  O   LYS B  30     -17.763 -12.005  10.773  1.00 19.77           O  
+ATOM   3224  CB  LYS B  30     -20.844 -10.733  11.002  1.00 20.84           C  
+ATOM   3225  CG  LYS B  30     -22.018 -10.057  10.296  1.00 24.17           C  
+ATOM   3226  CD  LYS B  30     -22.824  -9.097  11.253  1.00 22.48           C  
+ATOM   3227  CE  LYS B  30     -23.445  -9.871  12.484  1.00 24.96           C  
+ATOM   3228  NZ  LYS B  30     -24.670 -10.729  12.134  1.00 20.96           N  
+ATOM   3229  N   THR B  31     -19.271 -13.131  12.093  1.00 20.11           N  
+ATOM   3230  CA  THR B  31     -18.220 -13.657  12.940  1.00 21.04           C  
+ATOM   3231  C   THR B  31     -17.217 -14.520  12.141  1.00 21.21           C  
+ATOM   3232  O   THR B  31     -15.962 -14.428  12.313  1.00 22.14           O  
+ATOM   3233  CB  THR B  31     -18.903 -14.463  14.094  1.00 21.23           C  
+ATOM   3234  OG1 THR B  31     -19.847 -13.630  14.919  1.00 17.07           O  
+ATOM   3235  CG2 THR B  31     -17.959 -15.400  14.861  1.00 25.57           C  
+ATOM   3236  N   THR B  32     -17.740 -15.321  11.177  1.00 21.01           N  
+ATOM   3237  CA  THR B  32     -16.892 -16.184  10.362  1.00 22.01           C  
+ATOM   3238  C   THR B  32     -15.980 -15.361   9.516  1.00 21.70           C  
+ATOM   3239  O   THR B  32     -14.776 -15.663   9.393  1.00 20.29           O  
+ATOM   3240  CB  THR B  32     -17.762 -17.047   9.443  1.00 22.96           C  
+ATOM   3241  OG1 THR B  32     -18.697 -17.798  10.234  1.00 21.28           O  
+ATOM   3242  CG2 THR B  32     -16.967 -18.085   8.685  1.00 25.82           C  
+ATOM   3243  N   ILE B  33     -16.501 -14.296   8.914  1.00 21.53           N  
+ATOM   3244  CA  ILE B  33     -15.632 -13.380   8.163  1.00 20.65           C  
+ATOM   3245  C   ILE B  33     -14.539 -12.761   9.006  1.00 21.98           C  
+ATOM   3246  O   ILE B  33     -13.400 -12.677   8.575  1.00 22.92           O  
+ATOM   3247  CB  ILE B  33     -16.472 -12.261   7.474  1.00 22.45           C  
+ATOM   3248  CG1 ILE B  33     -17.356 -12.930   6.459  1.00 24.37           C  
+ATOM   3249  CG2 ILE B  33     -15.579 -11.316   6.801  1.00 23.24           C  
+ATOM   3250  CD1 ILE B  33     -18.287 -12.066   5.698  1.00 28.59           C  
+ATOM   3251  N   LEU B  34     -14.913 -12.247  10.148  1.00 22.21           N  
+ATOM   3252  CA  LEU B  34     -13.975 -11.583  10.998  1.00 24.54           C  
+ATOM   3253  C   LEU B  34     -12.890 -12.550  11.441  1.00 24.64           C  
+ATOM   3254  O   LEU B  34     -11.747 -12.139  11.531  1.00 26.02           O  
+ATOM   3255  CB  LEU B  34     -14.678 -10.885  12.181  1.00 27.17           C  
+ATOM   3256  CG  LEU B  34     -13.773  -9.654  12.509  1.00 36.22           C  
+ATOM   3257  CD1 LEU B  34     -14.394  -8.360  12.140  1.00 42.59           C  
+ATOM   3258  CD2 LEU B  34     -13.354  -9.687  13.936  1.00 42.12           C  
+ATOM   3259  N   TYR B  35     -13.223 -13.826  11.745  1.00 22.67           N  
+ATOM   3260  CA  TYR B  35     -12.160 -14.788  12.096  1.00 24.27           C  
+ATOM   3261  C   TYR B  35     -11.159 -14.990  10.919  1.00 22.93           C  
+ATOM   3262  O   TYR B  35     -10.007 -15.130  11.119  1.00 21.99           O  
+ATOM   3263  CB  TYR B  35     -12.751 -16.087  12.540  1.00 24.93           C  
+ATOM   3264  CG  TYR B  35     -13.387 -16.036  13.891  1.00 26.26           C  
+ATOM   3265  CD1 TYR B  35     -13.039 -15.064  14.836  1.00 34.28           C  
+ATOM   3266  CD2 TYR B  35     -14.325 -16.983  14.238  1.00 30.81           C  
+ATOM   3267  CE1 TYR B  35     -13.624 -15.063  16.110  1.00 35.41           C  
+ATOM   3268  CE2 TYR B  35     -14.919 -16.992  15.498  1.00 26.86           C  
+ATOM   3269  CZ  TYR B  35     -14.578 -16.021  16.410  1.00 30.66           C  
+ATOM   3270  OH  TYR B  35     -15.148 -16.013  17.652  1.00 34.39           O  
+ATOM   3271  N   LYS B  36     -11.621 -14.961   9.700  1.00 22.50           N  
+ATOM   3272  CA  LYS B  36     -10.740 -15.035   8.520  1.00 25.47           C  
+ATOM   3273  C   LYS B  36      -9.844 -13.821   8.397  1.00 25.65           C  
+ATOM   3274  O   LYS B  36      -8.697 -13.924   8.002  1.00 25.10           O  
+ATOM   3275  CB  LYS B  36     -11.525 -15.212   7.230  1.00 25.88           C  
+ATOM   3276  CG  LYS B  36     -12.299 -16.538   6.977  1.00 29.89           C  
+ATOM   3277  CD  LYS B  36     -11.598 -17.852   7.462  1.00 33.48           C  
+ATOM   3278  CE  LYS B  36     -12.553 -19.113   7.193  1.00 32.92           C  
+ATOM   3279  NZ  LYS B  36     -12.015 -20.382   7.859  1.00 34.17           N  
+ATOM   3280  N   LEU B  37     -10.376 -12.652   8.738  1.00 27.41           N  
+ATOM   3281  CA  LEU B  37      -9.609 -11.407   8.647  1.00 27.11           C  
+ATOM   3282  C   LEU B  37      -8.549 -11.325   9.720  1.00 30.68           C  
+ATOM   3283  O   LEU B  37      -7.577 -10.618   9.557  1.00 30.01           O  
+ATOM   3284  CB  LEU B  37     -10.541 -10.227   8.789  1.00 26.75           C  
+ATOM   3285  CG  LEU B  37     -11.598 -10.023   7.719  1.00 27.77           C  
+ATOM   3286  CD1 LEU B  37     -12.204  -8.640   7.846  1.00 28.16           C  
+ATOM   3287  CD2 LEU B  37     -11.046 -10.188   6.361  1.00 33.35           C  
+ATOM   3288  N   LYS B  38      -8.772 -12.016  10.843  1.00 34.51           N  
+ATOM   3289  CA  LYS B  38      -7.849 -11.983  11.970  1.00 39.43           C  
+ATOM   3290  C   LYS B  38      -6.749 -13.027  11.800  1.00 43.29           C  
+ATOM   3291  O   LYS B  38      -5.964 -13.191  12.697  1.00 43.24           O  
+ATOM   3292  CB  LYS B  38      -8.561 -12.245  13.309  1.00 39.36           C  
+ATOM   3293  CG  LYS B  38      -9.901 -11.541  13.480  1.00 41.91           C  
+ATOM   3294  CD  LYS B  38     -10.109 -10.766  14.761  1.00 45.85           C  
+ATOM   3295  CE  LYS B  38      -9.912 -11.533  16.048  1.00 45.83           C  
+ATOM   3296  NZ  LYS B  38      -9.026 -10.687  16.889  1.00 43.00           N  
+ATOM   3297  N   LEU B  39      -6.752 -13.775  10.701  1.00 48.58           N  
+ATOM   3298  CA  LEU B  39      -5.761 -14.837  10.473  1.00 53.74           C  
+ATOM   3299  C   LEU B  39      -5.828 -15.872  11.606  1.00 57.06           C  
+ATOM   3300  O   LEU B  39      -6.867 -15.995  12.283  1.00 59.03           O  
+ATOM   3301  CB  LEU B  39      -4.321 -14.250  10.334  1.00 53.62           C  
+ATOM   3302  CG  LEU B  39      -3.580 -14.457   8.986  1.00 57.12           C  
+ATOM   3303  CD1 LEU B  39      -2.551 -15.643   8.944  1.00 58.86           C  
+ATOM   3304  CD2 LEU B  39      -4.547 -14.536   7.786  1.00 57.92           C  
+ATOM   3305  N   GLY B  40      -4.750 -16.652  11.743  1.00 60.97           N  
+ATOM   3306  CA  GLY B  40      -4.396 -17.343  12.976  1.00 63.37           C  
+ATOM   3307  C   GLY B  40      -3.408 -16.539  13.812  1.00 65.27           C  
+ATOM   3308  O   GLY B  40      -2.515 -17.120  14.466  1.00 66.36           O  
+ATOM   3309  N   GLU B  41      -3.545 -15.205  13.778  1.00 66.99           N  
+ATOM   3310  CA  GLU B  41      -2.815 -14.329  14.700  1.00 67.65           C  
+ATOM   3311  C   GLU B  41      -3.322 -14.653  16.104  1.00 67.42           C  
+ATOM   3312  O   GLU B  41      -4.520 -14.795  16.308  1.00 67.30           O  
+ATOM   3313  CB  GLU B  41      -2.996 -12.844  14.337  1.00 68.37           C  
+ATOM   3314  CG  GLU B  41      -1.984 -12.330  13.294  1.00 69.88           C  
+ATOM   3315  CD  GLU B  41      -0.885 -11.434  13.887  1.00 71.78           C  
+ATOM   3316  OE1 GLU B  41      -1.204 -10.567  14.745  1.00 73.24           O  
+ATOM   3317  OE2 GLU B  41       0.310 -11.588  13.498  1.00 72.55           O  
+ATOM   3318  N   ILE B  42      -2.387 -14.730  17.061  1.00 67.61           N  
+ATOM   3319  CA  ILE B  42      -2.524 -15.590  18.270  1.00 67.10           C  
+ATOM   3320  C   ILE B  42      -3.844 -15.419  19.014  1.00 65.46           C  
+ATOM   3321  O   ILE B  42      -4.241 -14.305  19.352  1.00 65.58           O  
+ATOM   3322  CB  ILE B  42      -1.321 -15.474  19.297  1.00 67.48           C  
+ATOM   3323  CG1 ILE B  42       0.044 -15.183  18.626  1.00 68.94           C  
+ATOM   3324  CG2 ILE B  42      -1.214 -16.780  20.123  1.00 67.99           C  
+ATOM   3325  CD1 ILE B  42       0.540 -16.234  17.573  1.00 69.02           C  
+ATOM   3326  N   VAL B  43      -4.519 -16.546  19.249  1.00 63.73           N  
+ATOM   3327  CA  VAL B  43      -5.863 -16.519  19.816  1.00 61.91           C  
+ATOM   3328  C   VAL B  43      -5.693 -16.133  21.252  1.00 60.20           C  
+ATOM   3329  O   VAL B  43      -4.777 -16.616  21.944  1.00 60.62           O  
+ATOM   3330  CB  VAL B  43      -6.626 -17.887  19.685  1.00 61.96           C  
+ATOM   3331  CG1 VAL B  43      -7.847 -17.980  20.656  1.00 60.53           C  
+ATOM   3332  CG2 VAL B  43      -7.082 -18.111  18.224  1.00 61.36           C  
+ATOM   3333  N   THR B  44      -6.585 -15.281  21.709  1.00 57.66           N  
+ATOM   3334  CA  THR B  44      -6.480 -14.799  23.060  1.00 56.43           C  
+ATOM   3335  C   THR B  44      -7.022 -15.889  23.977  1.00 54.48           C  
+ATOM   3336  O   THR B  44      -8.029 -16.538  23.673  1.00 53.60           O  
+ATOM   3337  CB  THR B  44      -7.247 -13.461  23.268  1.00 56.78           C  
+ATOM   3338  OG1 THR B  44      -8.649 -13.708  23.469  1.00 57.00           O  
+ATOM   3339  CG2 THR B  44      -7.192 -12.564  21.998  1.00 58.00           C  
+ATOM   3340  N   THR B  45      -6.370 -16.044  25.118  1.00 51.45           N  
+ATOM   3341  CA  THR B  45      -6.744 -17.048  26.083  1.00 50.25           C  
+ATOM   3342  C   THR B  45      -7.524 -16.497  27.328  1.00 47.98           C  
+ATOM   3343  O   THR B  45      -7.949 -17.261  28.180  1.00 47.21           O  
+ATOM   3344  CB  THR B  45      -5.429 -17.789  26.444  1.00 50.39           C  
+ATOM   3345  OG1 THR B  45      -5.558 -19.186  26.135  1.00 52.50           O  
+ATOM   3346  CG2 THR B  45      -5.093 -17.685  27.892  1.00 51.79           C  
+ATOM   3347  N   ILE B  46      -7.739 -15.184  27.398  1.00 47.05           N  
+ATOM   3348  CA  ILE B  46      -8.364 -14.469  28.547  1.00 45.39           C  
+ATOM   3349  C   ILE B  46      -9.873 -14.188  28.369  1.00 45.10           C  
+ATOM   3350  O   ILE B  46     -10.276 -14.595  27.263  1.00 42.85           O  
+ATOM   3351  CB  ILE B  46      -7.586 -13.163  28.629  1.00 46.69           C  
+ATOM   3352  CG1 ILE B  46      -8.009 -12.319  29.835  1.00 46.12           C  
+ATOM   3353  CG2 ILE B  46      -7.550 -12.427  27.314  1.00 46.60           C  
+ATOM   3354  CD1 ILE B  46      -6.852 -12.321  30.866  1.00 48.40           C  
+ATOM   3355  N   PRO B  47     -10.734 -13.644  29.356  1.00 42.97           N  
+ATOM   3356  CA  PRO B  47     -11.911 -12.745  29.075  1.00 39.55           C  
+ATOM   3357  C   PRO B  47     -12.610 -11.385  29.800  1.00 36.86           C  
+ATOM   3358  O   PRO B  47     -12.143 -10.928  30.899  1.00 37.15           O  
+ATOM   3359  CB  PRO B  47     -13.001 -13.803  29.120  1.00 41.29           C  
+ATOM   3360  CG  PRO B  47     -12.563 -14.607  30.513  1.00 43.40           C  
+ATOM   3361  CD  PRO B  47     -10.975 -14.338  30.642  1.00 43.85           C  
+ATOM   3362  N   THR B  48     -13.729 -10.783  29.171  1.00 31.35           N  
+ATOM   3363  CA  THR B  48     -14.455  -9.483  29.660  1.00 26.90           C  
+ATOM   3364  C   THR B  48     -16.018  -9.552  29.627  1.00 24.41           C  
+ATOM   3365  O   THR B  48     -16.603  -9.785  28.558  1.00 20.52           O  
+ATOM   3366  CB  THR B  48     -14.196  -8.230  28.780  1.00 27.79           C  
+ATOM   3367  OG1 THR B  48     -12.805  -7.932  28.634  1.00 31.38           O  
+ATOM   3368  CG2 THR B  48     -14.805  -6.853  29.407  1.00 25.31           C  
+ATOM   3369  N   ILE B  49     -16.654  -9.139  30.698  1.00 19.75           N  
+ATOM   3370  CA  ILE B  49     -18.118  -9.220  30.800  1.00 19.66           C  
+ATOM   3371  C   ILE B  49     -18.687  -8.103  29.920  1.00 19.35           C  
+ATOM   3372  O   ILE B  49     -18.260  -6.928  30.010  1.00 20.51           O  
+ATOM   3373  CB  ILE B  49     -18.551  -9.039  32.263  1.00 18.94           C  
+ATOM   3374  CG1 ILE B  49     -18.030 -10.177  33.151  1.00 19.46           C  
+ATOM   3375  CG2 ILE B  49     -20.077  -8.964  32.379  1.00 18.17           C  
+ATOM   3376  CD1 ILE B  49     -18.477 -11.570  32.727  1.00 19.51           C  
+ATOM   3377  N   GLY B  50     -19.624  -8.445  29.057  1.00 17.53           N  
+ATOM   3378  CA  GLY B  50     -20.309  -7.469  28.248  1.00 16.93           C  
+ATOM   3379  C   GLY B  50     -20.511  -7.976  26.840  1.00 17.81           C  
+ATOM   3380  O   GLY B  50     -20.608  -9.218  26.637  1.00 16.10           O  
+ATOM   3381  N   PHE B  51     -20.491  -7.030  25.915  1.00 17.44           N  
+ATOM   3382  CA  PHE B  51     -20.792  -7.304  24.523  1.00 17.79           C  
+ATOM   3383  C   PHE B  51     -19.620  -8.030  23.910  1.00 19.03           C  
+ATOM   3384  O   PHE B  51     -18.470  -7.744  24.239  1.00 17.38           O  
+ATOM   3385  CB  PHE B  51     -21.157  -6.051  23.738  1.00 17.06           C  
+ATOM   3386  CG  PHE B  51     -22.370  -5.380  24.267  1.00 17.61           C  
+ATOM   3387  CD1 PHE B  51     -23.589  -5.649  23.737  1.00 17.24           C  
+ATOM   3388  CD2 PHE B  51     -22.294  -4.502  25.301  1.00 15.96           C  
+ATOM   3389  CE1 PHE B  51     -24.738  -4.973  24.188  1.00 16.91           C  
+ATOM   3390  CE2 PHE B  51     -23.453  -3.880  25.811  1.00 16.05           C  
+ATOM   3391  CZ  PHE B  51     -24.665  -4.137  25.248  1.00 15.65           C  
+ATOM   3392  N   ASN B  52     -19.925  -8.933  22.972  1.00 18.22           N  
+ATOM   3393  CA  ASN B  52     -18.863  -9.501  22.135  1.00 21.00           C  
+ATOM   3394  C   ASN B  52     -18.150  -8.385  21.369  1.00 21.92           C  
+ATOM   3395  O   ASN B  52     -18.754  -7.425  20.877  1.00 24.21           O  
+ATOM   3396  CB  ASN B  52     -19.432 -10.513  21.143  1.00 21.31           C  
+ATOM   3397  CG  ASN B  52     -19.915 -11.759  21.806  1.00 25.15           C  
+ATOM   3398  OD1 ASN B  52     -19.347 -12.225  22.782  1.00 24.56           O  
+ATOM   3399  ND2 ASN B  52     -20.992 -12.356  21.216  1.00 22.94           N  
+ATOM   3400  N   VAL B  53     -16.828  -8.381  21.386  1.00 19.66           N  
+ATOM   3401  CA  VAL B  53     -16.143  -7.369  20.576  1.00 19.47           C  
+ATOM   3402  C   VAL B  53     -15.291  -8.125  19.573  1.00 21.98           C  
+ATOM   3403  O   VAL B  53     -14.412  -8.903  19.969  1.00 18.83           O  
+ATOM   3404  CB  VAL B  53     -15.208  -6.504  21.420  1.00 20.97           C  
+ATOM   3405  CG1 VAL B  53     -14.413  -5.568  20.520  1.00 21.78           C  
+ATOM   3406  CG2 VAL B  53     -16.071  -5.695  22.441  1.00 21.31           C  
+ATOM   3407  N   GLU B  54     -15.683  -7.992  18.307  1.00 21.71           N  
+ATOM   3408  CA  GLU B  54     -15.051  -8.711  17.196  1.00 23.72           C  
+ATOM   3409  C   GLU B  54     -14.445  -7.629  16.293  1.00 21.82           C  
+ATOM   3410  O   GLU B  54     -15.165  -6.985  15.506  1.00 19.73           O  
+ATOM   3411  CB  GLU B  54     -16.108  -9.492  16.406  1.00 22.96           C  
+ATOM   3412  CG  GLU B  54     -16.971 -10.366  17.320  1.00 25.50           C  
+ATOM   3413  CD  GLU B  54     -18.058 -11.123  16.549  1.00 29.69           C  
+ATOM   3414  OE1 GLU B  54     -19.165 -10.586  16.350  1.00 26.53           O  
+ATOM   3415  OE2 GLU B  54     -17.782 -12.273  16.210  1.00 31.90           O  
+ATOM   3416  N   THR B  55     -13.148  -7.432  16.423  1.00 21.67           N  
+ATOM   3417  CA  THR B  55     -12.514  -6.361  15.670  1.00 25.20           C  
+ATOM   3418  C   THR B  55     -11.160  -6.803  15.181  1.00 24.51           C  
+ATOM   3419  O   THR B  55     -10.572  -7.692  15.772  1.00 24.51           O  
+ATOM   3420  CB  THR B  55     -12.424  -5.124  16.615  1.00 26.57           C  
+ATOM   3421  OG1 THR B  55     -11.963  -3.996  15.855  1.00 34.13           O  
+ATOM   3422  CG2 THR B  55     -11.369  -5.365  17.608  1.00 28.03           C  
+ATOM   3423  N   VAL B  56     -10.692  -6.227  14.064  1.00 24.14           N  
+ATOM   3424  CA  VAL B  56      -9.313  -6.424  13.608  1.00 26.51           C  
+ATOM   3425  C   VAL B  56      -8.804  -5.060  13.200  1.00 26.82           C  
+ATOM   3426  O   VAL B  56      -9.528  -4.275  12.618  1.00 23.69           O  
+ATOM   3427  CB  VAL B  56      -9.227  -7.407  12.407  1.00 27.20           C  
+ATOM   3428  CG1 VAL B  56     -10.145  -6.961  11.276  1.00 28.46           C  
+ATOM   3429  CG2 VAL B  56      -7.831  -7.586  11.956  1.00 30.25           C  
+ATOM   3430  N   GLU B  57      -7.569  -4.775  13.525  1.00 28.63           N  
+ATOM   3431  CA  GLU B  57      -6.941  -3.543  13.045  1.00 31.66           C  
+ATOM   3432  C   GLU B  57      -5.773  -3.928  12.157  1.00 32.32           C  
+ATOM   3433  O   GLU B  57      -4.972  -4.810  12.497  1.00 32.25           O  
+ATOM   3434  CB  GLU B  57      -6.423  -2.628  14.157  1.00 32.77           C  
+ATOM   3435  CG  GLU B  57      -6.954  -2.789  15.547  1.00 37.66           C  
+ATOM   3436  CD  GLU B  57      -6.487  -1.652  16.452  1.00 44.10           C  
+ATOM   3437  OE1 GLU B  57      -6.451  -0.474  15.997  1.00 48.39           O  
+ATOM   3438  OE2 GLU B  57      -6.151  -1.940  17.607  1.00 46.07           O  
+ATOM   3439  N   TYR B  58      -5.694  -3.278  11.014  1.00 33.63           N  
+ATOM   3440  CA  TYR B  58      -4.512  -3.338  10.185  1.00 35.05           C  
+ATOM   3441  C   TYR B  58      -3.931  -1.911  10.138  1.00 38.07           C  
+ATOM   3442  O   TYR B  58      -4.372  -1.129   9.312  1.00 38.37           O  
+ATOM   3443  CB  TYR B  58      -4.908  -3.743   8.745  1.00 34.02           C  
+ATOM   3444  CG  TYR B  58      -5.717  -5.015   8.542  1.00 31.52           C  
+ATOM   3445  CD1 TYR B  58      -5.374  -6.204   9.174  1.00 31.88           C  
+ATOM   3446  CD2 TYR B  58      -6.777  -5.046   7.611  1.00 33.45           C  
+ATOM   3447  CE1 TYR B  58      -6.094  -7.395   8.953  1.00 31.62           C  
+ATOM   3448  CE2 TYR B  58      -7.540  -6.227   7.397  1.00 32.95           C  
+ATOM   3449  CZ  TYR B  58      -7.172  -7.406   8.069  1.00 30.16           C  
+ATOM   3450  OH  TYR B  58      -7.896  -8.567   7.850  1.00 31.70           O  
+ATOM   3451  N   LYS B  59      -2.980  -1.540  10.990  1.00 41.46           N  
+ATOM   3452  CA  LYS B  59      -2.146  -0.341  10.686  1.00 43.40           C  
+ATOM   3453  C   LYS B  59      -2.973   0.763   9.960  1.00 43.55           C  
+ATOM   3454  O   LYS B  59      -3.150   0.738   8.735  1.00 44.00           O  
+ATOM   3455  CB  LYS B  59      -0.961  -0.781   9.800  1.00 44.30           C  
+ATOM   3456  CG  LYS B  59       0.207   0.194   9.640  1.00 48.10           C  
+ATOM   3457  CD  LYS B  59       1.596  -0.536   9.562  1.00 51.78           C  
+ATOM   3458  CE  LYS B  59       2.213  -0.827  10.965  1.00 52.82           C  
+ATOM   3459  NZ  LYS B  59       1.220  -1.321  12.001  1.00 53.16           N  
+ATOM   3460  N   ASN B  60      -3.528   1.696  10.724  1.00 43.29           N  
+ATOM   3461  CA  ASN B  60      -4.514   2.665  10.194  1.00 42.56           C  
+ATOM   3462  C   ASN B  60      -6.004   2.209  10.110  1.00 41.08           C  
+ATOM   3463  O   ASN B  60      -6.890   2.930  10.599  1.00 42.45           O  
+ATOM   3464  CB  ASN B  60      -4.070   3.280   8.848  1.00 43.59           C  
+ATOM   3465  CG  ASN B  60      -4.504   4.730   8.706  1.00 45.37           C  
+ATOM   3466  OD1 ASN B  60      -4.677   5.228   7.596  1.00 49.96           O  
+ATOM   3467  ND2 ASN B  60      -4.715   5.404   9.841  1.00 46.55           N  
+ATOM   3468  N   ILE B  61      -6.291   1.047   9.538  1.00 36.57           N  
+ATOM   3469  CA  ILE B  61      -7.673   0.705   9.293  1.00 34.13           C  
+ATOM   3470  C   ILE B  61      -8.162  -0.353  10.274  1.00 31.63           C  
+ATOM   3471  O   ILE B  61      -7.453  -1.271  10.608  1.00 29.43           O  
+ATOM   3472  CB  ILE B  61      -7.905   0.268   7.859  1.00 34.07           C  
+ATOM   3473  CG1 ILE B  61      -9.416   0.162   7.581  1.00 34.70           C  
+ATOM   3474  CG2 ILE B  61      -7.253  -1.068   7.567  1.00 35.96           C  
+ATOM   3475  CD1 ILE B  61      -9.759  -0.061   6.132  1.00 34.26           C  
+ATOM   3476  N   SER B  62      -9.397  -0.178  10.691  1.00 29.28           N  
+ATOM   3477  CA  SER B  62     -10.051  -1.052  11.610  1.00 29.48           C  
+ATOM   3478  C   SER B  62     -11.341  -1.623  11.016  1.00 27.49           C  
+ATOM   3479  O   SER B  62     -12.020  -0.918  10.291  1.00 25.99           O  
+ATOM   3480  CB  SER B  62     -10.344  -0.156  12.826  1.00 28.90           C  
+ATOM   3481  OG  SER B  62     -10.849  -0.945  13.791  1.00 39.83           O  
+ATOM   3482  N   PHE B  63     -11.693  -2.877  11.336  1.00 24.39           N  
+ATOM   3483  CA  PHE B  63     -12.977  -3.470  10.956  1.00 24.24           C  
+ATOM   3484  C   PHE B  63     -13.652  -3.951  12.233  1.00 22.63           C  
+ATOM   3485  O   PHE B  63     -13.024  -4.677  12.977  1.00 24.12           O  
+ATOM   3486  CB  PHE B  63     -12.781  -4.673  10.110  1.00 24.38           C  
+ATOM   3487  CG  PHE B  63     -12.159  -4.346   8.788  1.00 26.61           C  
+ATOM   3488  CD1 PHE B  63     -12.937  -4.202   7.671  1.00 25.96           C  
+ATOM   3489  CD2 PHE B  63     -10.807  -4.108   8.707  1.00 28.83           C  
+ATOM   3490  CE1 PHE B  63     -12.397  -3.881   6.418  1.00 27.79           C  
+ATOM   3491  CE2 PHE B  63     -10.241  -3.798   7.476  1.00 26.09           C  
+ATOM   3492  CZ  PHE B  63     -11.073  -3.682   6.313  1.00 27.01           C  
+ATOM   3493  N   THR B  64     -14.892  -3.551  12.486  1.00 23.27           N  
+ATOM   3494  CA  THR B  64     -15.598  -3.976  13.707  1.00 22.41           C  
+ATOM   3495  C   THR B  64     -16.995  -4.454  13.410  1.00 20.59           C  
+ATOM   3496  O   THR B  64     -17.714  -3.754  12.720  1.00 19.59           O  
+ATOM   3497  CB  THR B  64     -15.729  -2.727  14.591  1.00 23.08           C  
+ATOM   3498  OG1 THR B  64     -14.406  -2.254  14.978  1.00 27.40           O  
+ATOM   3499  CG2 THR B  64     -16.410  -3.083  15.922  1.00 26.37           C  
+ATOM   3500  N   VAL B  65     -17.416  -5.574  13.986  1.00 18.74           N  
+ATOM   3501  CA  VAL B  65     -18.774  -6.049  13.841  1.00 21.03           C  
+ATOM   3502  C   VAL B  65     -19.630  -5.268  14.753  1.00 22.65           C  
+ATOM   3503  O   VAL B  65     -19.297  -5.145  15.984  1.00 23.77           O  
+ATOM   3504  CB  VAL B  65     -18.921  -7.562  14.139  1.00 22.00           C  
+ATOM   3505  CG1 VAL B  65     -20.453  -7.979  14.089  1.00 22.01           C  
+ATOM   3506  CG2 VAL B  65     -17.956  -8.421  13.291  1.00 26.23           C  
+ATOM   3507  N   TRP B  66     -20.689  -4.683  14.217  1.00 20.76           N  
+ATOM   3508  CA  TRP B  66     -21.650  -3.949  15.008  1.00 20.62           C  
+ATOM   3509  C   TRP B  66     -22.936  -4.735  15.082  1.00 23.19           C  
+ATOM   3510  O   TRP B  66     -23.618  -4.902  14.076  1.00 22.98           O  
+ATOM   3511  CB  TRP B  66     -21.912  -2.524  14.459  1.00 22.20           C  
+ATOM   3512  CG  TRP B  66     -22.666  -1.712  15.404  1.00 20.36           C  
+ATOM   3513  CD1 TRP B  66     -24.036  -1.567  15.480  1.00 22.50           C  
+ATOM   3514  CD2 TRP B  66     -22.130  -0.971  16.488  1.00 22.31           C  
+ATOM   3515  NE1 TRP B  66     -24.350  -0.770  16.554  1.00 26.49           N  
+ATOM   3516  CE2 TRP B  66     -23.204  -0.388  17.185  1.00 21.69           C  
+ATOM   3517  CE3 TRP B  66     -20.852  -0.685  16.908  1.00 19.40           C  
+ATOM   3518  CZ2 TRP B  66     -23.025   0.414  18.290  1.00 22.30           C  
+ATOM   3519  CZ3 TRP B  66     -20.691   0.096  18.030  1.00 24.26           C  
+ATOM   3520  CH2 TRP B  66     -21.777   0.635  18.703  1.00 23.73           C  
+ATOM   3521  N   ASP B  67     -23.265  -5.212  16.280  1.00 20.47           N  
+ATOM   3522  CA  ASP B  67     -24.477  -5.964  16.536  1.00 22.30           C  
+ATOM   3523  C   ASP B  67     -25.696  -5.039  16.556  1.00 23.98           C  
+ATOM   3524  O   ASP B  67     -25.822  -4.150  17.376  1.00 23.25           O  
+ATOM   3525  CB  ASP B  67     -24.249  -6.718  17.874  1.00 21.98           C  
+ATOM   3526  CG  ASP B  67     -25.324  -7.711  18.275  1.00 24.34           C  
+ATOM   3527  OD1 ASP B  67     -26.463  -7.672  17.722  1.00 19.19           O  
+ATOM   3528  OD2 ASP B  67     -25.013  -8.517  19.244  1.00 24.68           O  
+ATOM   3529  N   VAL B  68     -26.626  -5.259  15.652  1.00 23.03           N  
+ATOM   3530  CA  VAL B  68     -27.850  -4.495  15.692  1.00 25.09           C  
+ATOM   3531  C   VAL B  68     -29.051  -5.067  16.410  1.00 26.87           C  
+ATOM   3532  O   VAL B  68     -30.142  -4.536  16.190  1.00 27.28           O  
+ATOM   3533  CB  VAL B  68     -28.309  -4.110  14.231  1.00 24.83           C  
+ATOM   3534  CG1 VAL B  68     -27.165  -3.341  13.578  1.00 27.57           C  
+ATOM   3535  CG2 VAL B  68     -28.639  -5.337  13.439  1.00 25.11           C  
+ATOM   3536  N   GLY B  69     -28.887  -6.068  17.272  1.00 26.35           N  
+ATOM   3537  CA  GLY B  69     -29.976  -6.604  18.064  1.00 26.78           C  
+ATOM   3538  C   GLY B  69     -30.419  -5.718  19.192  1.00 27.54           C  
+ATOM   3539  O   GLY B  69     -29.830  -4.675  19.479  1.00 28.51           O  
+ATOM   3540  N   GLY B  70     -31.537  -6.109  19.801  1.00 28.34           N  
+ATOM   3541  CA  GLY B  70     -32.110  -5.363  20.886  1.00 29.43           C  
+ATOM   3542  C   GLY B  70     -33.211  -4.408  20.427  1.00 30.14           C  
+ATOM   3543  O   GLY B  70     -33.514  -4.288  19.269  1.00 28.77           O  
+ATOM   3544  N   GLN B  71     -33.741  -3.691  21.391  1.00 30.31           N  
+ATOM   3545  CA  GLN B  71     -34.849  -2.763  21.209  1.00 29.98           C  
+ATOM   3546  C   GLN B  71     -34.383  -1.416  20.645  1.00 29.60           C  
+ATOM   3547  O   GLN B  71     -33.213  -1.025  20.706  1.00 27.74           O  
+ATOM   3548  CB  GLN B  71     -35.597  -2.558  22.537  1.00 30.10           C  
+ATOM   3549  CG  GLN B  71     -36.387  -3.781  22.919  1.00 33.49           C  
+ATOM   3550  CD  GLN B  71     -37.184  -3.630  24.222  1.00 38.03           C  
+ATOM   3551  OE1 GLN B  71     -38.429  -3.714  24.218  1.00 44.80           O  
+ATOM   3552  NE2 GLN B  71     -36.481  -3.505  25.333  1.00 39.48           N  
+ATOM   3553  N   ASP B  72     -35.348  -0.676  20.095  1.00 27.74           N  
+ATOM   3554  CA  ASP B  72     -35.056   0.642  19.586  1.00 27.97           C  
+ATOM   3555  C   ASP B  72     -34.626   1.565  20.657  1.00 25.20           C  
+ATOM   3556  O   ASP B  72     -33.889   2.483  20.380  1.00 25.35           O  
+ATOM   3557  CB  ASP B  72     -36.351   1.251  18.928  1.00 28.80           C  
+ATOM   3558  CG  ASP B  72     -36.640   0.691  17.551  1.00 34.35           C  
+ATOM   3559  OD1 ASP B  72     -35.875  -0.169  17.063  1.00 37.86           O  
+ATOM   3560  OD2 ASP B  72     -37.662   1.062  16.848  1.00 39.39           O  
+ATOM   3561  N   LYS B  73     -35.086   1.346  21.894  1.00 24.89           N  
+ATOM   3562  CA  LYS B  73     -34.821   2.255  22.994  1.00 25.09           C  
+ATOM   3563  C   LYS B  73     -33.339   2.429  23.293  1.00 23.31           C  
+ATOM   3564  O   LYS B  73     -32.916   3.443  23.859  1.00 22.43           O  
+ATOM   3565  CB  LYS B  73     -35.519   1.795  24.268  1.00 26.35           C  
+ATOM   3566  CG  LYS B  73     -37.050   2.065  24.203  1.00 29.19           C  
+ATOM   3567  CD  LYS B  73     -37.840   1.462  25.359  1.00 30.69           C  
+ATOM   3568  CE  LYS B  73     -39.369   1.457  25.044  1.00 32.90           C  
+ATOM   3569  NZ  LYS B  73     -40.143   0.962  26.222  1.00 32.28           N  
+ATOM   3570  N   ILE B  74     -32.529   1.464  22.911  1.00 23.41           N  
+ATOM   3571  CA  ILE B  74     -31.068   1.622  23.177  1.00 24.21           C  
+ATOM   3572  C   ILE B  74     -30.230   2.217  22.019  1.00 24.46           C  
+ATOM   3573  O   ILE B  74     -29.038   2.478  22.156  1.00 24.45           O  
+ATOM   3574  CB  ILE B  74     -30.432   0.351  23.736  1.00 24.39           C  
+ATOM   3575  CG1 ILE B  74     -30.696  -0.842  22.863  1.00 26.43           C  
+ATOM   3576  CG2 ILE B  74     -30.940   0.112  25.157  1.00 24.92           C  
+ATOM   3577  CD1 ILE B  74     -29.752  -1.098  21.782  1.00 31.32           C  
+ATOM   3578  N   ARG B  75     -30.817   2.402  20.867  1.00 25.26           N  
+ATOM   3579  CA  ARG B  75     -30.086   2.912  19.720  1.00 26.06           C  
+ATOM   3580  C   ARG B  75     -29.481   4.297  19.893  1.00 26.10           C  
+ATOM   3581  O   ARG B  75     -28.447   4.517  19.295  1.00 24.75           O  
+ATOM   3582  CB  ARG B  75     -30.936   2.797  18.411  1.00 28.76           C  
+ATOM   3583  CG  ARG B  75     -31.169   1.358  18.033  1.00 33.56           C  
+ATOM   3584  CD  ARG B  75     -32.149   1.081  16.874  1.00 42.29           C  
+ATOM   3585  NE  ARG B  75     -31.623   1.651  15.628  1.00 47.86           N  
+ATOM   3586  CZ  ARG B  75     -31.311   0.978  14.518  1.00 47.56           C  
+ATOM   3587  NH1 ARG B  75     -31.468  -0.337  14.424  1.00 48.19           N  
+ATOM   3588  NH2 ARG B  75     -30.837   1.663  13.477  1.00 50.52           N  
+ATOM   3589  N   PRO B  76     -30.021   5.211  20.700  1.00 25.87           N  
+ATOM   3590  CA  PRO B  76     -29.323   6.495  20.930  1.00 27.19           C  
+ATOM   3591  C   PRO B  76     -27.940   6.333  21.562  1.00 26.11           C  
+ATOM   3592  O   PRO B  76     -27.085   7.181  21.399  1.00 26.59           O  
+ATOM   3593  CB  PRO B  76     -30.266   7.270  21.878  1.00 27.41           C  
+ATOM   3594  CG  PRO B  76     -31.671   6.665  21.568  1.00 28.61           C  
+ATOM   3595  CD  PRO B  76     -31.358   5.222  21.336  1.00 28.64           C  
+ATOM   3596  N   LEU B  77     -27.716   5.215  22.247  1.00 24.82           N  
+ATOM   3597  CA  LEU B  77     -26.434   4.955  22.857  1.00 24.86           C  
+ATOM   3598  C   LEU B  77     -25.337   4.694  21.819  1.00 24.66           C  
+ATOM   3599  O   LEU B  77     -24.156   4.816  22.169  1.00 26.17           O  
+ATOM   3600  CB  LEU B  77     -26.562   3.756  23.841  1.00 24.77           C  
+ATOM   3601  CG  LEU B  77     -27.563   3.878  24.996  1.00 24.48           C  
+ATOM   3602  CD1 LEU B  77     -27.627   2.562  25.897  1.00 23.29           C  
+ATOM   3603  CD2 LEU B  77     -27.264   5.029  25.794  1.00 25.52           C  
+ATOM   3604  N   TRP B  78     -25.710   4.306  20.596  1.00 24.19           N  
+ATOM   3605  CA  TRP B  78     -24.736   3.954  19.560  1.00 25.28           C  
+ATOM   3606  C   TRP B  78     -24.032   5.182  18.967  1.00 27.40           C  
+ATOM   3607  O   TRP B  78     -23.074   5.009  18.241  1.00 25.24           O  
+ATOM   3608  CB  TRP B  78     -25.409   3.252  18.358  1.00 26.63           C  
+ATOM   3609  CG  TRP B  78     -26.127   2.003  18.665  1.00 25.82           C  
+ATOM   3610  CD1 TRP B  78     -26.144   1.328  19.881  1.00 28.83           C  
+ATOM   3611  CD2 TRP B  78     -26.896   1.235  17.774  1.00 28.34           C  
+ATOM   3612  NE1 TRP B  78     -26.879   0.176  19.745  1.00 27.25           N  
+ATOM   3613  CE2 TRP B  78     -27.352   0.095  18.468  1.00 27.06           C  
+ATOM   3614  CE3 TRP B  78     -27.211   1.344  16.414  1.00 28.26           C  
+ATOM   3615  CZ2 TRP B  78     -28.162  -0.853  17.880  1.00 26.63           C  
+ATOM   3616  CZ3 TRP B  78     -28.006   0.390  15.852  1.00 27.02           C  
+ATOM   3617  CH2 TRP B  78     -28.454  -0.709  16.587  1.00 27.56           C  
+ATOM   3618  N   ARG B  79     -24.605   6.370  19.209  1.00 27.99           N  
+ATOM   3619  CA  ARG B  79     -24.325   7.571  18.397  1.00 30.80           C  
+ATOM   3620  C   ARG B  79     -22.831   7.837  18.163  1.00 30.30           C  
+ATOM   3621  O   ARG B  79     -22.403   7.883  16.977  1.00 29.45           O  
+ATOM   3622  CB  ARG B  79     -25.042   8.821  18.961  1.00 31.39           C  
+ATOM   3623  CG  ARG B  79     -26.561   8.929  18.605  1.00 34.34           C  
+ATOM   3624  CD  ARG B  79     -27.377  10.085  19.397  1.00 38.62           C  
+ATOM   3625  NE  ARG B  79     -27.333   9.874  20.856  1.00 40.81           N  
+ATOM   3626  CZ  ARG B  79     -27.763  10.729  21.805  1.00 42.80           C  
+ATOM   3627  NH1 ARG B  79     -28.284  11.924  21.501  1.00 45.44           N  
+ATOM   3628  NH2 ARG B  79     -27.648  10.381  23.083  1.00 40.76           N  
+ATOM   3629  N   HIS B  80     -22.041   7.936  19.239  1.00 29.37           N  
+ATOM   3630  CA  HIS B  80     -20.568   8.150  19.101  1.00 30.48           C  
+ATOM   3631  C   HIS B  80     -19.824   7.147  18.212  1.00 28.18           C  
+ATOM   3632  O   HIS B  80     -18.869   7.498  17.484  1.00 26.23           O  
+ATOM   3633  CB  HIS B  80     -19.832   8.112  20.431  1.00 32.08           C  
+ATOM   3634  CG  HIS B  80     -18.379   8.508  20.313  1.00 39.33           C  
+ATOM   3635  ND1 HIS B  80     -17.340   7.627  20.547  1.00 46.90           N  
+ATOM   3636  CD2 HIS B  80     -17.805   9.681  19.951  1.00 44.49           C  
+ATOM   3637  CE1 HIS B  80     -16.190   8.250  20.354  1.00 48.48           C  
+ATOM   3638  NE2 HIS B  80     -16.445   9.498  19.998  1.00 49.33           N  
+ATOM   3639  N   TYR B  81     -20.250   5.899  18.260  1.00 25.70           N  
+ATOM   3640  CA  TYR B  81     -19.528   4.855  17.584  1.00 24.38           C  
+ATOM   3641  C   TYR B  81     -19.705   4.884  16.066  1.00 26.28           C  
+ATOM   3642  O   TYR B  81     -18.943   4.259  15.337  1.00 27.01           O  
+ATOM   3643  CB  TYR B  81     -19.942   3.483  18.167  1.00 24.74           C  
+ATOM   3644  CG  TYR B  81     -19.519   3.288  19.575  1.00 23.00           C  
+ATOM   3645  CD1 TYR B  81     -18.186   2.986  19.895  1.00 26.39           C  
+ATOM   3646  CD2 TYR B  81     -20.426   3.412  20.634  1.00 23.59           C  
+ATOM   3647  CE1 TYR B  81     -17.804   2.820  21.223  1.00 25.40           C  
+ATOM   3648  CE2 TYR B  81     -20.041   3.216  21.941  1.00 23.95           C  
+ATOM   3649  CZ  TYR B  81     -18.741   2.892  22.236  1.00 26.31           C  
+ATOM   3650  OH  TYR B  81     -18.381   2.755  23.559  1.00 27.17           O  
+ATOM   3651  N   PHE B  82     -20.752   5.553  15.593  1.00 27.38           N  
+ATOM   3652  CA  PHE B  82     -20.990   5.731  14.125  1.00 27.25           C  
+ATOM   3653  C   PHE B  82     -20.273   6.973  13.521  1.00 27.89           C  
+ATOM   3654  O   PHE B  82     -20.086   7.067  12.293  1.00 27.00           O  
+ATOM   3655  CB  PHE B  82     -22.515   5.840  13.868  1.00 28.55           C  
+ATOM   3656  CG  PHE B  82     -23.265   4.535  14.036  1.00 29.55           C  
+ATOM   3657  CD1 PHE B  82     -22.640   3.400  14.540  1.00 32.36           C  
+ATOM   3658  CD2 PHE B  82     -24.585   4.444  13.689  1.00 35.32           C  
+ATOM   3659  CE1 PHE B  82     -23.323   2.204  14.700  1.00 34.80           C  
+ATOM   3660  CE2 PHE B  82     -25.273   3.249  13.818  1.00 39.00           C  
+ATOM   3661  CZ  PHE B  82     -24.613   2.106  14.342  1.00 38.46           C  
+ATOM   3662  N   GLN B  83     -19.864   7.903  14.379  1.00 28.02           N  
+ATOM   3663  CA  GLN B  83     -19.018   9.046  13.969  1.00 29.79           C  
+ATOM   3664  C   GLN B  83     -17.734   8.495  13.420  1.00 29.21           C  
+ATOM   3665  O   GLN B  83     -17.288   7.459  13.888  1.00 27.57           O  
+ATOM   3666  CB  GLN B  83     -18.659   9.933  15.175  1.00 30.09           C  
+ATOM   3667  CG  GLN B  83     -19.876  10.570  15.794  1.00 33.91           C  
+ATOM   3668  CD  GLN B  83     -19.617  11.361  17.037  1.00 39.36           C  
+ATOM   3669  OE1 GLN B  83     -18.448  11.735  17.386  1.00 41.77           O  
+ATOM   3670  NE2 GLN B  83     -20.703  11.627  17.747  1.00 43.01           N  
+ATOM   3671  N   ASN B  84     -17.149   9.179  12.436  1.00 29.46           N  
+ATOM   3672  CA  ASN B  84     -15.863   8.787  11.883  1.00 30.34           C  
+ATOM   3673  C   ASN B  84     -15.889   7.381  11.319  1.00 30.89           C  
+ATOM   3674  O   ASN B  84     -15.036   6.557  11.669  1.00 32.31           O  
+ATOM   3675  CB  ASN B  84     -14.811   8.875  12.988  1.00 32.85           C  
+ATOM   3676  CG  ASN B  84     -13.397   8.695  12.476  1.00 36.01           C  
+ATOM   3677  OD1 ASN B  84     -13.075   9.058  11.326  1.00 40.06           O  
+ATOM   3678  ND2 ASN B  84     -12.539   8.129  13.328  1.00 39.37           N  
+ATOM   3679  N   THR B  85     -16.884   7.073  10.490  1.00 29.53           N  
+ATOM   3680  CA  THR B  85     -16.975   5.795   9.810  1.00 28.50           C  
+ATOM   3681  C   THR B  85     -16.941   6.012   8.338  1.00 28.28           C  
+ATOM   3682  O   THR B  85     -17.775   6.750   7.821  1.00 29.91           O  
+ATOM   3683  CB  THR B  85     -18.273   5.131  10.100  1.00 28.77           C  
+ATOM   3684  OG1 THR B  85     -18.368   4.927  11.483  1.00 28.18           O  
+ATOM   3685  CG2 THR B  85     -18.281   3.698   9.561  1.00 28.10           C  
+ATOM   3686  N   GLN B  86     -16.004   5.357   7.671  1.00 26.11           N  
+ATOM   3687  CA  GLN B  86     -15.798   5.546   6.253  1.00 25.75           C  
+ATOM   3688  C   GLN B  86     -16.345   4.471   5.386  1.00 25.48           C  
+ATOM   3689  O   GLN B  86     -16.430   4.657   4.186  1.00 25.18           O  
+ATOM   3690  CB  GLN B  86     -14.305   5.673   5.992  1.00 26.90           C  
+ATOM   3691  CG  GLN B  86     -13.712   7.008   6.495  1.00 27.71           C  
+ATOM   3692  CD  GLN B  86     -13.453   7.044   7.985  1.00 29.45           C  
+ATOM   3693  OE1 GLN B  86     -13.026   6.050   8.590  1.00 31.68           O  
+ATOM   3694  NE2 GLN B  86     -13.731   8.193   8.604  1.00 31.09           N  
+ATOM   3695  N   GLY B  87     -16.688   3.332   5.988  1.00 23.28           N  
+ATOM   3696  CA  GLY B  87     -17.193   2.184   5.241  1.00 22.84           C  
+ATOM   3697  C   GLY B  87     -18.146   1.326   6.038  1.00 21.30           C  
+ATOM   3698  O   GLY B  87     -18.011   1.199   7.271  1.00 20.89           O  
+ATOM   3699  N   LEU B  88     -19.123   0.751   5.357  1.00 22.02           N  
+ATOM   3700  CA  LEU B  88     -20.039  -0.247   5.933  1.00 23.60           C  
+ATOM   3701  C   LEU B  88     -19.966  -1.518   5.099  1.00 23.78           C  
+ATOM   3702  O   LEU B  88     -20.040  -1.466   3.874  1.00 23.57           O  
+ATOM   3703  CB  LEU B  88     -21.468   0.257   5.922  1.00 24.37           C  
+ATOM   3704  CG  LEU B  88     -22.557  -0.596   6.500  1.00 27.04           C  
+ATOM   3705  CD1 LEU B  88     -22.351  -0.750   7.994  1.00 30.82           C  
+ATOM   3706  CD2 LEU B  88     -23.891  -0.002   6.140  1.00 30.81           C  
+ATOM   3707  N   ILE B  89     -19.745  -2.645   5.747  1.00 22.28           N  
+ATOM   3708  CA  ILE B  89     -19.860  -3.922   5.116  1.00 21.97           C  
+ATOM   3709  C   ILE B  89     -21.156  -4.498   5.584  1.00 22.31           C  
+ATOM   3710  O   ILE B  89     -21.377  -4.641   6.799  1.00 20.89           O  
+ATOM   3711  CB  ILE B  89     -18.692  -4.812   5.526  1.00 22.88           C  
+ATOM   3712  CG1 ILE B  89     -17.411  -4.154   5.050  1.00 23.35           C  
+ATOM   3713  CG2 ILE B  89     -18.878  -6.216   4.916  1.00 24.10           C  
+ATOM   3714  CD1 ILE B  89     -16.155  -4.995   5.350  1.00 25.19           C  
+ATOM   3715  N   PHE B  90     -22.019  -4.896   4.650  1.00 18.54           N  
+ATOM   3716  CA  PHE B  90     -23.218  -5.563   4.986  1.00 19.51           C  
+ATOM   3717  C   PHE B  90     -23.131  -6.992   4.515  1.00 20.21           C  
+ATOM   3718  O   PHE B  90     -22.933  -7.294   3.316  1.00 21.14           O  
+ATOM   3719  CB  PHE B  90     -24.447  -4.837   4.358  1.00 20.15           C  
+ATOM   3720  CG  PHE B  90     -25.770  -5.367   4.843  1.00 24.51           C  
+ATOM   3721  CD1 PHE B  90     -26.330  -4.885   6.005  1.00 24.17           C  
+ATOM   3722  CD2 PHE B  90     -26.424  -6.373   4.159  1.00 27.31           C  
+ATOM   3723  CE1 PHE B  90     -27.533  -5.391   6.474  1.00 28.97           C  
+ATOM   3724  CE2 PHE B  90     -27.603  -6.910   4.663  1.00 29.56           C  
+ATOM   3725  CZ  PHE B  90     -28.153  -6.405   5.808  1.00 27.91           C  
+ATOM   3726  N   VAL B  91     -23.333  -7.923   5.424  1.00 20.56           N  
+ATOM   3727  CA  VAL B  91     -23.233  -9.369   5.137  1.00 20.47           C  
+ATOM   3728  C   VAL B  91     -24.634  -9.912   5.085  1.00 20.77           C  
+ATOM   3729  O   VAL B  91     -25.414  -9.688   5.972  1.00 21.59           O  
+ATOM   3730  CB  VAL B  91     -22.418 -10.122   6.207  1.00 20.73           C  
+ATOM   3731  CG1 VAL B  91     -22.253 -11.575   5.853  1.00 19.27           C  
+ATOM   3732  CG2 VAL B  91     -21.058  -9.451   6.427  1.00 22.45           C  
+ATOM   3733  N   VAL B  92     -24.978 -10.635   4.013  1.00 21.11           N  
+ATOM   3734  CA  VAL B  92     -26.275 -11.274   3.920  1.00 22.17           C  
+ATOM   3735  C   VAL B  92     -26.097 -12.773   3.627  1.00 20.59           C  
+ATOM   3736  O   VAL B  92     -25.169 -13.183   2.886  1.00 20.56           O  
+ATOM   3737  CB  VAL B  92     -27.114 -10.541   2.872  1.00 23.78           C  
+ATOM   3738  CG1 VAL B  92     -26.418 -10.590   1.513  1.00 27.41           C  
+ATOM   3739  CG2 VAL B  92     -28.481 -11.173   2.731  1.00 26.46           C  
+ATOM   3740  N   ASP B  93     -26.918 -13.583   4.271  1.00 20.93           N  
+ATOM   3741  CA  ASP B  93     -27.027 -15.003   4.010  1.00 20.65           C  
+ATOM   3742  C   ASP B  93     -27.801 -15.184   2.706  1.00 22.88           C  
+ATOM   3743  O   ASP B  93     -29.037 -14.984   2.632  1.00 22.34           O  
+ATOM   3744  CB  ASP B  93     -27.678 -15.723   5.211  1.00 20.56           C  
+ATOM   3745  CG  ASP B  93     -27.865 -17.228   4.980  1.00 23.86           C  
+ATOM   3746  OD1 ASP B  93     -27.689 -17.730   3.815  1.00 23.45           O  
+ATOM   3747  OD2 ASP B  93     -28.161 -18.006   5.910  1.00 22.82           O  
+ATOM   3748  N   SER B  94     -27.071 -15.472   1.644  1.00 22.13           N  
+ATOM   3749  CA  SER B  94     -27.746 -15.605   0.344  1.00 22.42           C  
+ATOM   3750  C   SER B  94     -28.686 -16.789   0.206  1.00 21.76           C  
+ATOM   3751  O   SER B  94     -29.471 -16.818  -0.745  1.00 22.03           O  
+ATOM   3752  CB  SER B  94     -26.734 -15.666  -0.767  1.00 21.76           C  
+ATOM   3753  OG  SER B  94     -25.878 -14.570  -0.720  1.00 23.69           O  
+ATOM   3754  N   ASN B  95     -28.585 -17.770   1.070  1.00 21.76           N  
+ATOM   3755  CA  ASN B  95     -29.456 -18.906   1.094  1.00 23.79           C  
+ATOM   3756  C   ASN B  95     -30.772 -18.613   1.813  1.00 25.69           C  
+ATOM   3757  O   ASN B  95     -31.728 -19.376   1.679  1.00 25.86           O  
+ATOM   3758  CB  ASN B  95     -28.757 -20.066   1.756  1.00 23.20           C  
+ATOM   3759  CG  ASN B  95     -29.552 -21.383   1.676  1.00 25.21           C  
+ATOM   3760  OD1 ASN B  95     -29.845 -21.783   0.589  1.00 23.52           O  
+ATOM   3761  ND2 ASN B  95     -29.895 -22.015   2.833  1.00 19.66           N  
+ATOM   3762  N   ASP B  96     -30.807 -17.554   2.633  1.00 26.95           N  
+ATOM   3763  CA  ASP B  96     -31.973 -17.273   3.467  1.00 26.90           C  
+ATOM   3764  C   ASP B  96     -32.951 -16.360   2.725  1.00 27.40           C  
+ATOM   3765  O   ASP B  96     -33.118 -15.152   3.005  1.00 28.97           O  
+ATOM   3766  CB  ASP B  96     -31.548 -16.701   4.798  1.00 28.30           C  
+ATOM   3767  CG  ASP B  96     -32.637 -16.842   5.880  1.00 30.60           C  
+ATOM   3768  OD1 ASP B  96     -33.808 -17.067   5.527  1.00 30.82           O  
+ATOM   3769  OD2 ASP B  96     -32.406 -16.720   7.104  1.00 31.37           O  
+ATOM   3770  N   ARG B  97     -33.596 -16.961   1.753  1.00 26.13           N  
+ATOM   3771  CA  ARG B  97     -34.620 -16.268   0.974  1.00 26.28           C  
+ATOM   3772  C   ARG B  97     -35.818 -15.757   1.807  1.00 27.57           C  
+ATOM   3773  O   ARG B  97     -36.409 -14.718   1.496  1.00 26.63           O  
+ATOM   3774  CB  ARG B  97     -35.098 -17.173  -0.152  1.00 26.01           C  
+ATOM   3775  CG  ARG B  97     -33.989 -17.519  -1.100  1.00 23.41           C  
+ATOM   3776  CD  ARG B  97     -34.330 -18.570  -2.104  1.00 24.98           C  
+ATOM   3777  NE  ARG B  97     -33.253 -18.802  -3.068  1.00 21.94           N  
+ATOM   3778  CZ  ARG B  97     -33.134 -18.149  -4.210  1.00 18.30           C  
+ATOM   3779  NH1 ARG B  97     -34.015 -17.242  -4.552  1.00 18.46           N  
+ATOM   3780  NH2 ARG B  97     -32.189 -18.477  -5.075  1.00 19.67           N  
+ATOM   3781  N   GLU B  98     -36.176 -16.487   2.843  1.00 29.36           N  
+ATOM   3782  CA  GLU B  98     -37.245 -16.099   3.764  1.00 31.51           C  
+ATOM   3783  C   GLU B  98     -36.937 -14.759   4.489  1.00 31.02           C  
+ATOM   3784  O   GLU B  98     -37.846 -13.984   4.847  1.00 31.17           O  
+ATOM   3785  CB  GLU B  98     -37.435 -17.188   4.850  1.00 33.07           C  
+ATOM   3786  CG  GLU B  98     -37.630 -18.601   4.294  1.00 40.48           C  
+ATOM   3787  CD  GLU B  98     -36.407 -19.510   4.502  1.00 48.09           C  
+ATOM   3788  OE1 GLU B  98     -35.436 -19.447   3.668  1.00 48.97           O  
+ATOM   3789  OE2 GLU B  98     -36.435 -20.306   5.494  1.00 52.90           O  
+ATOM   3790  N   ARG B  99     -35.672 -14.471   4.704  1.00 28.90           N  
+ATOM   3791  CA  ARG B  99     -35.317 -13.292   5.483  1.00 29.60           C  
+ATOM   3792  C   ARG B  99     -34.659 -12.161   4.690  1.00 28.70           C  
+ATOM   3793  O   ARG B  99     -34.187 -11.191   5.284  1.00 27.33           O  
+ATOM   3794  CB  ARG B  99     -34.388 -13.710   6.633  1.00 28.40           C  
+ATOM   3795  CG  ARG B  99     -35.061 -14.411   7.846  1.00 34.11           C  
+ATOM   3796  CD  ARG B  99     -34.028 -14.855   8.942  1.00 39.55           C  
+ATOM   3797  NE  ARG B  99     -33.846 -13.897  10.028  1.00 47.05           N  
+ATOM   3798  CZ  ARG B  99     -32.727 -13.739  10.801  1.00 48.64           C  
+ATOM   3799  NH1 ARG B  99     -31.627 -14.492  10.633  1.00 48.07           N  
+ATOM   3800  NH2 ARG B  99     -32.728 -12.799  11.762  1.00 48.80           N  
+ATOM   3801  N   VAL B 100     -34.578 -12.261   3.378  1.00 30.12           N  
+ATOM   3802  CA  VAL B 100     -33.841 -11.260   2.613  1.00 30.64           C  
+ATOM   3803  C   VAL B 100     -34.525  -9.868   2.680  1.00 30.90           C  
+ATOM   3804  O   VAL B 100     -33.840  -8.863   2.653  1.00 29.21           O  
+ATOM   3805  CB  VAL B 100     -33.651 -11.689   1.131  1.00 31.81           C  
+ATOM   3806  CG1 VAL B 100     -34.971 -11.625   0.337  1.00 31.72           C  
+ATOM   3807  CG2 VAL B 100     -32.612 -10.853   0.462  1.00 33.31           C  
+ATOM   3808  N   ASN B 101     -35.856  -9.825   2.771  1.00 30.45           N  
+ATOM   3809  CA  ASN B 101     -36.572  -8.538   2.927  1.00 31.92           C  
+ATOM   3810  C   ASN B 101     -36.224  -7.906   4.254  1.00 31.32           C  
+ATOM   3811  O   ASN B 101     -35.981  -6.708   4.325  1.00 31.01           O  
+ATOM   3812  CB  ASN B 101     -38.102  -8.728   2.821  1.00 32.89           C  
+ATOM   3813  CG  ASN B 101     -38.868  -7.463   3.148  1.00 39.32           C  
+ATOM   3814  OD1 ASN B 101     -38.819  -6.469   2.395  1.00 44.90           O  
+ATOM   3815  ND2 ASN B 101     -39.596  -7.485   4.278  1.00 44.58           N  
+ATOM   3816  N   GLU B 102     -36.172  -8.718   5.314  1.00 30.90           N  
+ATOM   3817  CA  GLU B 102     -35.734  -8.221   6.626  1.00 30.28           C  
+ATOM   3818  C   GLU B 102     -34.301  -7.708   6.562  1.00 29.30           C  
+ATOM   3819  O   GLU B 102     -33.938  -6.733   7.211  1.00 29.25           O  
+ATOM   3820  CB  GLU B 102     -35.921  -9.322   7.680  1.00 30.71           C  
+ATOM   3821  CG  GLU B 102     -35.296  -9.001   9.026  1.00 33.56           C  
+ATOM   3822  CD  GLU B 102     -35.422 -10.115  10.050  1.00 37.97           C  
+ATOM   3823  OE1 GLU B 102     -35.927 -11.194   9.691  1.00 35.50           O  
+ATOM   3824  OE2 GLU B 102     -35.033  -9.871  11.227  1.00 34.50           O  
+ATOM   3825  N   ALA B 103     -33.435  -8.376   5.802  1.00 28.37           N  
+ATOM   3826  CA  ALA B 103     -32.069  -7.878   5.603  1.00 26.81           C  
+ATOM   3827  C   ALA B 103     -32.053  -6.552   4.839  1.00 27.39           C  
+ATOM   3828  O   ALA B 103     -31.255  -5.680   5.140  1.00 25.37           O  
+ATOM   3829  CB  ALA B 103     -31.240  -8.894   4.854  1.00 27.47           C  
+ATOM   3830  N   ARG B 104     -32.892  -6.423   3.814  1.00 26.18           N  
+ATOM   3831  CA  ARG B 104     -33.008  -5.146   3.116  1.00 27.96           C  
+ATOM   3832  C   ARG B 104     -33.438  -4.076   4.094  1.00 27.35           C  
+ATOM   3833  O   ARG B 104     -32.862  -3.017   4.107  1.00 26.81           O  
+ATOM   3834  CB  ARG B 104     -33.942  -5.243   1.913  1.00 28.31           C  
+ATOM   3835  CG  ARG B 104     -34.016  -3.992   1.061  1.00 33.47           C  
+ATOM   3836  CD  ARG B 104     -35.057  -4.109  -0.044  1.00 38.72           C  
+ATOM   3837  NE  ARG B 104     -36.401  -4.231   0.507  1.00 46.29           N  
+ATOM   3838  CZ  ARG B 104     -37.082  -3.226   1.095  1.00 53.20           C  
+ATOM   3839  NH1 ARG B 104     -36.551  -2.000   1.217  1.00 54.17           N  
+ATOM   3840  NH2 ARG B 104     -38.320  -3.444   1.554  1.00 55.76           N  
+ATOM   3841  N   GLU B 105     -34.404  -4.349   4.948  1.00 28.87           N  
+ATOM   3842  CA  GLU B 105     -34.903  -3.301   5.818  1.00 30.73           C  
+ATOM   3843  C   GLU B 105     -33.786  -2.865   6.754  1.00 31.05           C  
+ATOM   3844  O   GLU B 105     -33.631  -1.708   7.022  1.00 30.45           O  
+ATOM   3845  CB  GLU B 105     -36.132  -3.773   6.588  1.00 32.24           C  
+ATOM   3846  CG  GLU B 105     -37.415  -3.953   5.769  1.00 36.55           C  
+ATOM   3847  CD  GLU B 105     -38.555  -4.499   6.633  1.00 44.34           C  
+ATOM   3848  OE1 GLU B 105     -38.371  -5.539   7.356  1.00 50.23           O  
+ATOM   3849  OE2 GLU B 105     -39.626  -3.862   6.628  1.00 50.52           O  
+ATOM   3850  N   GLU B 106     -32.946  -3.797   7.205  1.00 30.27           N  
+ATOM   3851  CA  GLU B 106     -31.831  -3.442   8.080  1.00 31.14           C  
+ATOM   3852  C   GLU B 106     -30.754  -2.659   7.338  1.00 30.00           C  
+ATOM   3853  O   GLU B 106     -30.249  -1.675   7.861  1.00 30.21           O  
+ATOM   3854  CB  GLU B 106     -31.237  -4.656   8.804  1.00 32.05           C  
+ATOM   3855  CG  GLU B 106     -30.124  -4.326   9.825  1.00 34.33           C  
+ATOM   3856  CD  GLU B 106     -30.554  -3.373  10.967  1.00 42.07           C  
+ATOM   3857  OE1 GLU B 106     -31.529  -3.725  11.710  1.00 44.08           O  
+ATOM   3858  OE2 GLU B 106     -29.899  -2.276  11.154  1.00 39.98           O  
+ATOM   3859  N   LEU B 107     -30.448  -3.028   6.107  1.00 28.77           N  
+ATOM   3860  CA  LEU B 107     -29.468  -2.293   5.346  1.00 29.24           C  
+ATOM   3861  C   LEU B 107     -29.909  -0.802   5.188  1.00 30.42           C  
+ATOM   3862  O   LEU B 107     -29.105   0.124   5.334  1.00 29.54           O  
+ATOM   3863  CB  LEU B 107     -29.252  -2.949   3.980  1.00 29.46           C  
+ATOM   3864  CG  LEU B 107     -28.366  -2.155   3.003  1.00 30.31           C  
+ATOM   3865  CD1 LEU B 107     -26.974  -1.821   3.618  1.00 30.08           C  
+ATOM   3866  CD2 LEU B 107     -28.213  -2.859   1.739  1.00 33.35           C  
+ATOM   3867  N   MET B 108     -31.191  -0.584   4.872  1.00 30.98           N  
+ATOM   3868  CA  MET B 108     -31.678   0.771   4.597  1.00 32.45           C  
+ATOM   3869  C   MET B 108     -31.714   1.633   5.872  1.00 32.78           C  
+ATOM   3870  O   MET B 108     -31.442   2.844   5.836  1.00 31.13           O  
+ATOM   3871  CB  MET B 108     -33.059   0.699   3.941  1.00 32.55           C  
+ATOM   3872  CG  MET B 108     -33.088  -0.001   2.582  1.00 36.04           C  
+ATOM   3873  SD  MET B 108     -31.874   0.505   1.346  1.00 39.83           S  
+ATOM   3874  CE  MET B 108     -32.829  -0.091  -0.275  1.00 46.25           C  
+ATOM   3875  N   ARG B 109     -32.031   0.990   6.995  1.00 33.22           N  
+ATOM   3876  CA  ARG B 109     -31.994   1.615   8.305  1.00 34.40           C  
+ATOM   3877  C   ARG B 109     -30.556   2.063   8.649  1.00 34.12           C  
+ATOM   3878  O   ARG B 109     -30.340   3.181   9.162  1.00 32.75           O  
+ATOM   3879  CB  ARG B 109     -32.499   0.591   9.323  1.00 36.38           C  
+ATOM   3880  CG  ARG B 109     -33.033   1.119  10.630  1.00 41.26           C  
+ATOM   3881  CD  ARG B 109     -34.330   0.424  11.090  1.00 48.25           C  
+ATOM   3882  NE  ARG B 109     -34.147  -0.936  11.619  1.00 53.91           N  
+ATOM   3883  CZ  ARG B 109     -34.462  -1.338  12.880  1.00 59.26           C  
+ATOM   3884  NH1 ARG B 109     -34.967  -0.490  13.789  1.00 59.94           N  
+ATOM   3885  NH2 ARG B 109     -34.271  -2.609  13.242  1.00 60.61           N  
+ATOM   3886  N   MET B 110     -29.546   1.228   8.365  1.00 32.67           N  
+ATOM   3887  CA  MET B 110     -28.149   1.697   8.480  1.00 32.59           C  
+ATOM   3888  C   MET B 110     -27.773   2.813   7.505  1.00 32.87           C  
+ATOM   3889  O   MET B 110     -27.111   3.750   7.887  1.00 34.09           O  
+ATOM   3890  CB  MET B 110     -27.155   0.550   8.301  1.00 33.14           C  
+ATOM   3891  CG  MET B 110     -27.231  -0.460   9.440  1.00 34.92           C  
+ATOM   3892  SD  MET B 110     -26.666   0.238  11.015  1.00 39.32           S  
+ATOM   3893  CE  MET B 110     -25.155   0.722  10.630  1.00 39.86           C  
+ATOM   3894  N   LEU B 111     -28.167   2.702   6.252  1.00 32.98           N  
+ATOM   3895  CA  LEU B 111     -27.823   3.731   5.263  1.00 34.24           C  
+ATOM   3896  C   LEU B 111     -28.533   5.084   5.524  1.00 34.68           C  
+ATOM   3897  O   LEU B 111     -28.194   6.085   4.894  1.00 34.51           O  
+ATOM   3898  CB  LEU B 111     -28.158   3.251   3.877  1.00 33.86           C  
+ATOM   3899  CG  LEU B 111     -27.440   1.972   3.431  1.00 34.80           C  
+ATOM   3900  CD1 LEU B 111     -27.972   1.658   2.091  1.00 35.24           C  
+ATOM   3901  CD2 LEU B 111     -25.917   2.085   3.392  1.00 33.44           C  
+ATOM   3902  N   ALA B 112     -29.524   5.090   6.416  1.00 35.53           N  
+ATOM   3903  CA  ALA B 112     -30.249   6.315   6.778  1.00 37.10           C  
+ATOM   3904  C   ALA B 112     -29.605   7.032   7.966  1.00 37.94           C  
+ATOM   3905  O   ALA B 112     -29.931   8.191   8.255  1.00 37.65           O  
+ATOM   3906  CB  ALA B 112     -31.730   5.990   7.077  1.00 37.18           C  
+ATOM   3907  N   GLU B 113     -28.695   6.356   8.658  1.00 37.73           N  
+ATOM   3908  CA  GLU B 113     -27.943   7.009   9.719  1.00 39.14           C  
+ATOM   3909  C   GLU B 113     -27.184   8.181   9.137  1.00 39.08           C  
+ATOM   3910  O   GLU B 113     -26.460   8.051   8.140  1.00 37.76           O  
+ATOM   3911  CB  GLU B 113     -26.947   6.056  10.378  1.00 39.06           C  
+ATOM   3912  CG  GLU B 113     -27.599   4.986  11.209  1.00 42.26           C  
+ATOM   3913  CD  GLU B 113     -28.240   5.527  12.472  1.00 45.05           C  
+ATOM   3914  OE1 GLU B 113     -27.897   6.649  12.927  1.00 48.83           O  
+ATOM   3915  OE2 GLU B 113     -29.084   4.806  13.013  1.00 47.93           O  
+ATOM   3916  N   ASP B 114     -27.375   9.335   9.756  1.00 40.01           N  
+ATOM   3917  CA  ASP B 114     -26.746  10.571   9.289  1.00 40.97           C  
+ATOM   3918  C   ASP B 114     -25.219  10.457   9.278  1.00 40.09           C  
+ATOM   3919  O   ASP B 114     -24.550  10.923   8.360  1.00 37.53           O  
+ATOM   3920  CB  ASP B 114     -27.148  11.717  10.207  1.00 42.23           C  
+ATOM   3921  CG  ASP B 114     -26.630  13.031   9.725  1.00 46.95           C  
+ATOM   3922  OD1 ASP B 114     -26.708  13.285   8.478  1.00 50.76           O  
+ATOM   3923  OD2 ASP B 114     -26.124  13.857  10.525  1.00 52.43           O  
+ATOM   3924  N   GLU B 115     -24.670   9.797  10.290  1.00 39.78           N  
+ATOM   3925  CA  GLU B 115     -23.219   9.653  10.371  1.00 40.96           C  
+ATOM   3926  C   GLU B 115     -22.613   8.749   9.299  1.00 40.04           C  
+ATOM   3927  O   GLU B 115     -21.418   8.701   9.169  1.00 40.35           O  
+ATOM   3928  CB  GLU B 115     -22.790   9.173  11.768  1.00 41.92           C  
+ATOM   3929  CG  GLU B 115     -22.758  10.248  12.857  1.00 45.37           C  
+ATOM   3930  CD  GLU B 115     -21.891  11.485  12.533  1.00 50.65           C  
+ATOM   3931  OE1 GLU B 115     -20.961  11.401  11.686  1.00 53.75           O  
+ATOM   3932  OE2 GLU B 115     -22.139  12.567  13.138  1.00 54.29           O  
+ATOM   3933  N   LEU B 116     -23.438   8.059   8.517  1.00 40.04           N  
+ATOM   3934  CA  LEU B 116     -22.973   7.115   7.498  1.00 39.68           C  
+ATOM   3935  C   LEU B 116     -23.227   7.600   6.082  1.00 39.50           C  
+ATOM   3936  O   LEU B 116     -23.035   6.857   5.110  1.00 36.54           O  
+ATOM   3937  CB  LEU B 116     -23.694   5.774   7.697  1.00 40.45           C  
+ATOM   3938  CG  LEU B 116     -22.979   4.747   8.583  1.00 41.26           C  
+ATOM   3939  CD1 LEU B 116     -22.431   5.372   9.810  1.00 42.00           C  
+ATOM   3940  CD2 LEU B 116     -23.918   3.593   8.934  1.00 43.34           C  
+ATOM   3941  N   ARG B 117     -23.628   8.863   5.956  1.00 38.59           N  
+ATOM   3942  CA  ARG B 117     -24.126   9.349   4.670  1.00 39.14           C  
+ATOM   3943  C   ARG B 117     -23.066   9.209   3.581  1.00 37.25           C  
+ATOM   3944  O   ARG B 117     -23.390   8.871   2.454  1.00 36.67           O  
+ATOM   3945  CB  ARG B 117     -24.659  10.796   4.784  1.00 40.17           C  
+ATOM   3946  CG  ARG B 117     -23.698  11.795   5.396  1.00 43.23           C  
+ATOM   3947  CD  ARG B 117     -24.322  13.195   5.634  1.00 48.52           C  
+ATOM   3948  NE  ARG B 117     -23.316  14.242   5.773  1.00 50.73           N  
+ATOM   3949  CZ  ARG B 117     -22.509  14.395   6.827  1.00 53.78           C  
+ATOM   3950  NH1 ARG B 117     -22.564  13.573   7.870  1.00 53.26           N  
+ATOM   3951  NH2 ARG B 117     -21.644  15.405   6.847  1.00 55.66           N  
+ATOM   3952  N   ASP B 118     -21.794   9.409   3.950  1.00 36.31           N  
+ATOM   3953  CA  ASP B 118     -20.695   9.370   2.971  1.00 35.43           C  
+ATOM   3954  C   ASP B 118     -19.973   8.029   2.977  1.00 33.63           C  
+ATOM   3955  O   ASP B 118     -18.987   7.868   2.251  1.00 35.00           O  
+ATOM   3956  CB  ASP B 118     -19.651  10.476   3.262  1.00 35.65           C  
+ATOM   3957  CG  ASP B 118     -20.197  11.893   3.052  1.00 38.23           C  
+ATOM   3958  OD1 ASP B 118     -20.978  12.140   2.103  1.00 39.06           O  
+ATOM   3959  OD2 ASP B 118     -19.855  12.846   3.774  1.00 44.30           O  
+ATOM   3960  N   ALA B 119     -20.438   7.079   3.775  1.00 30.75           N  
+ATOM   3961  CA  ALA B 119     -19.752   5.787   3.867  1.00 29.61           C  
+ATOM   3962  C   ALA B 119     -19.867   5.018   2.544  1.00 27.51           C  
+ATOM   3963  O   ALA B 119     -20.912   5.018   1.876  1.00 26.20           O  
+ATOM   3964  CB  ALA B 119     -20.325   4.924   4.987  1.00 28.33           C  
+ATOM   3965  N   VAL B 120     -18.778   4.348   2.196  1.00 25.71           N  
+ATOM   3966  CA  VAL B 120     -18.779   3.426   1.087  1.00 26.45           C  
+ATOM   3967  C   VAL B 120     -19.470   2.122   1.574  1.00 25.79           C  
+ATOM   3968  O   VAL B 120     -19.282   1.747   2.725  1.00 23.82           O  
+ATOM   3969  CB  VAL B 120     -17.332   3.154   0.677  1.00 26.39           C  
+ATOM   3970  CG1 VAL B 120     -17.304   2.021  -0.337  1.00 31.80           C  
+ATOM   3971  CG2 VAL B 120     -16.704   4.419   0.081  1.00 29.38           C  
+ATOM   3972  N   LEU B 121     -20.222   1.448   0.686  1.00 24.36           N  
+ATOM   3973  CA  LEU B 121     -20.918   0.182   1.052  1.00 23.21           C  
+ATOM   3974  C   LEU B 121     -20.391  -1.018   0.290  1.00 23.55           C  
+ATOM   3975  O   LEU B 121     -20.410  -1.068  -0.956  1.00 24.57           O  
+ATOM   3976  CB  LEU B 121     -22.422   0.320   0.801  1.00 23.13           C  
+ATOM   3977  CG  LEU B 121     -23.306  -0.892   0.853  1.00 25.29           C  
+ATOM   3978  CD1 LEU B 121     -23.411  -1.375   2.314  1.00 24.36           C  
+ATOM   3979  CD2 LEU B 121     -24.670  -0.592   0.348  1.00 29.36           C  
+ATOM   3980  N   LEU B 122     -19.954  -2.031   1.037  1.00 23.08           N  
+ATOM   3981  CA  LEU B 122     -19.564  -3.312   0.447  1.00 22.19           C  
+ATOM   3982  C   LEU B 122     -20.571  -4.335   0.925  1.00 21.87           C  
+ATOM   3983  O   LEU B 122     -20.722  -4.557   2.135  1.00 22.28           O  
+ATOM   3984  CB  LEU B 122     -18.130  -3.653   0.872  1.00 21.64           C  
+ATOM   3985  CG  LEU B 122     -17.631  -5.061   0.544  1.00 22.59           C  
+ATOM   3986  CD1 LEU B 122     -17.699  -5.335  -0.977  1.00 22.08           C  
+ATOM   3987  CD2 LEU B 122     -16.240  -5.344   1.030  1.00 22.50           C  
+ATOM   3988  N   VAL B 123     -21.279  -4.990   0.016  1.00 20.99           N  
+ATOM   3989  CA  VAL B 123     -22.151  -6.098   0.369  1.00 21.28           C  
+ATOM   3990  C   VAL B 123     -21.456  -7.449   0.097  1.00 22.58           C  
+ATOM   3991  O   VAL B 123     -20.968  -7.710  -1.011  1.00 24.04           O  
+ATOM   3992  CB  VAL B 123     -23.488  -6.011  -0.402  1.00 22.18           C  
+ATOM   3993  CG1 VAL B 123     -24.393  -7.155  -0.038  1.00 22.03           C  
+ATOM   3994  CG2 VAL B 123     -24.165  -4.694  -0.103  1.00 21.98           C  
+ATOM   3995  N   PHE B 124     -21.401  -8.323   1.098  1.00 22.41           N  
+ATOM   3996  CA  PHE B 124     -20.934  -9.679   0.913  1.00 21.62           C  
+ATOM   3997  C   PHE B 124     -22.191 -10.535   0.825  1.00 22.74           C  
+ATOM   3998  O   PHE B 124     -23.013 -10.655   1.828  1.00 21.13           O  
+ATOM   3999  CB  PHE B 124     -20.050 -10.157   2.098  1.00 22.45           C  
+ATOM   4000  CG  PHE B 124     -18.627  -9.679   2.055  1.00 22.21           C  
+ATOM   4001  CD1 PHE B 124     -17.876  -9.738   0.881  1.00 26.20           C  
+ATOM   4002  CD2 PHE B 124     -18.010  -9.190   3.189  1.00 25.35           C  
+ATOM   4003  CE1 PHE B 124     -16.571  -9.337   0.841  1.00 25.89           C  
+ATOM   4004  CE2 PHE B 124     -16.698  -8.842   3.187  1.00 24.05           C  
+ATOM   4005  CZ  PHE B 124     -15.963  -8.885   1.997  1.00 22.66           C  
+ATOM   4006  N   ALA B 125     -22.410 -11.047  -0.396  1.00 21.11           N  
+ATOM   4007  CA  ALA B 125     -23.484 -12.009  -0.664  1.00 21.25           C  
+ATOM   4008  C   ALA B 125     -22.934 -13.367  -0.268  1.00 20.82           C  
+ATOM   4009  O   ALA B 125     -22.386 -14.130  -1.066  1.00 21.13           O  
+ATOM   4010  CB  ALA B 125     -23.961 -11.974  -2.103  1.00 21.66           C  
+ATOM   4011  N   ASN B 126     -23.120 -13.691   1.007  1.00 20.30           N  
+ATOM   4012  CA  ASN B 126     -22.461 -14.835   1.604  1.00 21.26           C  
+ATOM   4013  C   ASN B 126     -23.178 -16.150   1.414  1.00 20.58           C  
+ATOM   4014  O   ASN B 126     -24.361 -16.177   1.071  1.00 21.40           O  
+ATOM   4015  CB  ASN B 126     -22.172 -14.533   3.092  1.00 20.26           C  
+ATOM   4016  CG  ASN B 126     -21.157 -15.504   3.717  1.00 21.95           C  
+ATOM   4017  OD1 ASN B 126     -20.186 -15.936   3.063  1.00 18.89           O  
+ATOM   4018  ND2 ASN B 126     -21.384 -15.869   4.978  1.00 20.02           N  
+ATOM   4019  N   LYS B 127     -22.459 -17.234   1.662  1.00 21.00           N  
+ATOM   4020  CA  LYS B 127     -22.992 -18.609   1.606  1.00 19.38           C  
+ATOM   4021  C   LYS B 127     -23.347 -19.071   0.185  1.00 19.84           C  
+ATOM   4022  O   LYS B 127     -24.319 -19.803  -0.034  1.00 20.85           O  
+ATOM   4023  CB  LYS B 127     -24.184 -18.824   2.532  1.00 20.06           C  
+ATOM   4024  CG  LYS B 127     -23.999 -18.273   3.908  1.00 19.00           C  
+ATOM   4025  CD  LYS B 127     -24.821 -19.014   4.959  1.00 22.57           C  
+ATOM   4026  CE  LYS B 127     -24.776 -18.335   6.335  1.00 22.91           C  
+ATOM   4027  NZ  LYS B 127     -25.838 -18.853   7.331  1.00 23.93           N  
+ATOM   4028  N   GLN B 128     -22.532 -18.638  -0.759  1.00 20.62           N  
+ATOM   4029  CA  GLN B 128     -22.707 -19.023  -2.136  1.00 21.87           C  
+ATOM   4030  C   GLN B 128     -22.542 -20.511  -2.437  1.00 23.85           C  
+ATOM   4031  O   GLN B 128     -22.975 -20.985  -3.492  1.00 22.68           O  
+ATOM   4032  CB  GLN B 128     -21.717 -18.276  -3.023  1.00 22.26           C  
+ATOM   4033  CG  GLN B 128     -22.008 -16.818  -3.130  1.00 21.17           C  
+ATOM   4034  CD  GLN B 128     -23.380 -16.549  -3.758  1.00 25.16           C  
+ATOM   4035  OE1 GLN B 128     -23.680 -17.087  -4.829  1.00 23.41           O  
+ATOM   4036  NE2 GLN B 128     -24.165 -15.726  -3.135  1.00 20.13           N  
+ATOM   4037  N   ASP B 129     -21.873 -21.222  -1.541  1.00 23.38           N  
+ATOM   4038  CA  ASP B 129     -21.728 -22.667  -1.641  1.00 24.60           C  
+ATOM   4039  C   ASP B 129     -23.023 -23.448  -1.431  1.00 23.66           C  
+ATOM   4040  O   ASP B 129     -23.070 -24.604  -1.828  1.00 24.51           O  
+ATOM   4041  CB  ASP B 129     -20.691 -23.145  -0.590  1.00 24.23           C  
+ATOM   4042  CG  ASP B 129     -21.138 -22.856   0.819  1.00 28.40           C  
+ATOM   4043  OD1 ASP B 129     -21.379 -21.651   1.142  1.00 23.78           O  
+ATOM   4044  OD2 ASP B 129     -21.288 -23.776   1.645  1.00 25.32           O  
+ATOM   4045  N   LEU B 130     -24.039 -22.862  -0.769  1.00 20.74           N  
+ATOM   4046  CA  LEU B 130     -25.270 -23.598  -0.526  1.00 21.43           C  
+ATOM   4047  C   LEU B 130     -26.101 -23.714  -1.856  1.00 20.72           C  
+ATOM   4048  O   LEU B 130     -26.135 -22.804  -2.647  1.00 21.17           O  
+ATOM   4049  CB  LEU B 130     -26.072 -22.981   0.630  1.00 20.02           C  
+ATOM   4050  CG  LEU B 130     -25.331 -23.069   1.956  1.00 22.54           C  
+ATOM   4051  CD1 LEU B 130     -26.115 -22.277   2.938  1.00 23.53           C  
+ATOM   4052  CD2 LEU B 130     -25.162 -24.550   2.399  1.00 25.69           C  
+ATOM   4053  N   PRO B 131     -26.696 -24.847  -2.099  1.00 21.75           N  
+ATOM   4054  CA  PRO B 131     -27.302 -25.098  -3.398  1.00 21.78           C  
+ATOM   4055  C   PRO B 131     -28.462 -24.138  -3.779  1.00 21.28           C  
+ATOM   4056  O   PRO B 131     -28.553 -23.858  -4.989  1.00 21.14           O  
+ATOM   4057  CB  PRO B 131     -27.762 -26.550  -3.290  1.00 23.30           C  
+ATOM   4058  CG  PRO B 131     -27.831 -26.849  -1.807  1.00 24.10           C  
+ATOM   4059  CD  PRO B 131     -26.759 -26.049  -1.220  1.00 22.95           C  
+ATOM   4060  N   ASN B 132     -29.295 -23.654  -2.838  1.00 19.65           N  
+ATOM   4061  CA  ASN B 132     -30.395 -22.736  -3.166  1.00 20.24           C  
+ATOM   4062  C   ASN B 132     -30.014 -21.246  -3.021  1.00 20.28           C  
+ATOM   4063  O   ASN B 132     -30.873 -20.370  -3.100  1.00 20.13           O  
+ATOM   4064  CB  ASN B 132     -31.661 -23.048  -2.327  1.00 21.20           C  
+ATOM   4065  CG  ASN B 132     -32.923 -22.734  -3.035  1.00 22.30           C  
+ATOM   4066  OD1 ASN B 132     -33.048 -22.987  -4.256  1.00 20.74           O  
+ATOM   4067  ND2 ASN B 132     -33.904 -22.178  -2.300  1.00 21.16           N  
+ATOM   4068  N   ALA B 133     -28.728 -20.933  -2.928  1.00 20.10           N  
+ATOM   4069  CA  ALA B 133     -28.333 -19.537  -2.764  1.00 20.47           C  
+ATOM   4070  C   ALA B 133     -28.683 -18.637  -3.902  1.00 21.15           C  
+ATOM   4071  O   ALA B 133     -28.549 -18.965  -5.093  1.00 19.48           O  
+ATOM   4072  CB  ALA B 133     -26.784 -19.396  -2.424  1.00 20.18           C  
+ATOM   4073  N   MET B 134     -29.074 -17.419  -3.513  1.00 21.37           N  
+ATOM   4074  CA  MET B 134     -29.181 -16.306  -4.446  1.00 21.45           C  
+ATOM   4075  C   MET B 134     -27.806 -15.866  -4.821  1.00 21.29           C  
+ATOM   4076  O   MET B 134     -26.942 -15.677  -3.964  1.00 22.21           O  
+ATOM   4077  CB  MET B 134     -29.913 -15.145  -3.803  1.00 20.74           C  
+ATOM   4078  CG  MET B 134     -31.303 -15.409  -3.486  1.00 25.56           C  
+ATOM   4079  SD  MET B 134     -32.156 -14.129  -2.499  1.00 27.51           S  
+ATOM   4080  CE  MET B 134     -31.534 -14.474  -0.898  1.00 30.86           C  
+ATOM   4081  N   ASN B 135     -27.569 -15.702  -6.105  1.00 21.88           N  
+ATOM   4082  CA  ASN B 135     -26.259 -15.258  -6.568  1.00 22.94           C  
+ATOM   4083  C   ASN B 135     -26.207 -13.730  -6.475  1.00 23.43           C  
+ATOM   4084  O   ASN B 135     -27.170 -13.098  -6.077  1.00 21.60           O  
+ATOM   4085  CB  ASN B 135     -25.897 -15.856  -7.940  1.00 22.57           C  
+ATOM   4086  CG  ASN B 135     -26.758 -15.354  -9.095  1.00 24.69           C  
+ATOM   4087  OD1 ASN B 135     -27.400 -14.297  -9.012  1.00 22.11           O  
+ATOM   4088  ND2 ASN B 135     -26.694 -16.097 -10.224  1.00 18.58           N  
+ATOM   4089  N   ALA B 136     -25.092 -13.131  -6.840  1.00 25.63           N  
+ATOM   4090  CA  ALA B 136     -24.970 -11.679  -6.659  1.00 26.35           C  
+ATOM   4091  C   ALA B 136     -26.024 -10.844  -7.385  1.00 25.94           C  
+ATOM   4092  O   ALA B 136     -26.499  -9.854  -6.866  1.00 25.58           O  
+ATOM   4093  CB  ALA B 136     -23.607 -11.239  -7.039  1.00 29.25           C  
+ATOM   4094  N   ALA B 137     -26.436 -11.279  -8.575  1.00 25.55           N  
+ATOM   4095  CA  ALA B 137     -27.499 -10.603  -9.323  1.00 25.02           C  
+ATOM   4096  C   ALA B 137     -28.850 -10.725  -8.602  1.00 26.02           C  
+ATOM   4097  O   ALA B 137     -29.587  -9.729  -8.490  1.00 24.82           O  
+ATOM   4098  CB  ALA B 137     -27.593 -11.165 -10.762  1.00 24.73           C  
+ATOM   4099  N   GLU B 138     -29.203 -11.928  -8.122  1.00 25.80           N  
+ATOM   4100  CA  GLU B 138     -30.469 -12.072  -7.461  1.00 27.83           C  
+ATOM   4101  C   GLU B 138     -30.438 -11.174  -6.227  1.00 28.79           C  
+ATOM   4102  O   GLU B 138     -31.363 -10.451  -5.973  1.00 30.14           O  
+ATOM   4103  CB  GLU B 138     -30.715 -13.516  -7.042  1.00 29.23           C  
+ATOM   4104  CG  GLU B 138     -30.980 -14.493  -8.134  1.00 30.00           C  
+ATOM   4105  CD  GLU B 138     -30.793 -15.950  -7.720  1.00 32.91           C  
+ATOM   4106  OE1 GLU B 138     -31.823 -16.546  -7.324  1.00 32.99           O  
+ATOM   4107  OE2 GLU B 138     -29.641 -16.530  -7.854  1.00 27.20           O  
+ATOM   4108  N   ILE B 139     -29.355 -11.215  -5.448  1.00 28.04           N  
+ATOM   4109  CA  ILE B 139     -29.279 -10.415  -4.197  1.00 27.89           C  
+ATOM   4110  C   ILE B 139     -29.433  -8.922  -4.476  1.00 26.95           C  
+ATOM   4111  O   ILE B 139     -30.081  -8.169  -3.705  1.00 25.72           O  
+ATOM   4112  CB  ILE B 139     -27.926 -10.685  -3.476  1.00 26.33           C  
+ATOM   4113  CG1 ILE B 139     -27.920 -12.019  -2.783  1.00 29.70           C  
+ATOM   4114  CG2 ILE B 139     -27.610  -9.644  -2.371  1.00 28.28           C  
+ATOM   4115  CD1 ILE B 139     -28.823 -12.084  -1.552  1.00 31.66           C  
+ATOM   4116  N   THR B 140     -28.744  -8.495  -5.518  1.00 27.74           N  
+ATOM   4117  CA  THR B 140     -28.701  -7.079  -5.899  1.00 28.82           C  
+ATOM   4118  C   THR B 140     -30.114  -6.570  -6.147  1.00 30.80           C  
+ATOM   4119  O   THR B 140     -30.479  -5.467  -5.742  1.00 28.96           O  
+ATOM   4120  CB  THR B 140     -27.905  -6.910  -7.147  1.00 28.06           C  
+ATOM   4121  OG1 THR B 140     -26.542  -7.119  -6.833  1.00 27.13           O  
+ATOM   4122  CG2 THR B 140     -27.964  -5.447  -7.686  1.00 30.40           C  
+ATOM   4123  N   ASP B 141     -30.923  -7.414  -6.756  1.00 34.11           N  
+ATOM   4124  CA  ASP B 141     -32.292  -7.028  -6.977  1.00 37.37           C  
+ATOM   4125  C   ASP B 141     -33.146  -7.166  -5.711  1.00 38.74           C  
+ATOM   4126  O   ASP B 141     -33.902  -6.252  -5.381  1.00 38.78           O  
+ATOM   4127  CB  ASP B 141     -32.809  -7.707  -8.231  1.00 38.35           C  
+ATOM   4128  CG  ASP B 141     -32.281  -6.998  -9.516  1.00 42.47           C  
+ATOM   4129  OD1 ASP B 141     -32.201  -5.717  -9.602  1.00 47.70           O  
+ATOM   4130  OD2 ASP B 141     -31.895  -7.644 -10.490  1.00 47.76           O  
+ATOM   4131  N   LYS B 142     -32.950  -8.222  -4.918  1.00 39.43           N  
+ATOM   4132  CA  LYS B 142     -33.787  -8.346  -3.723  1.00 40.46           C  
+ATOM   4133  C   LYS B 142     -33.427  -7.376  -2.587  1.00 39.83           C  
+ATOM   4134  O   LYS B 142     -34.281  -7.061  -1.775  1.00 42.21           O  
+ATOM   4135  CB  LYS B 142     -33.911  -9.818  -3.315  1.00 40.04           C  
+ATOM   4136  CG  LYS B 142     -34.510 -10.597  -4.528  1.00 44.07           C  
+ATOM   4137  CD  LYS B 142     -35.229 -11.915  -4.238  1.00 46.19           C  
+ATOM   4138  CE  LYS B 142     -35.022 -12.938  -5.422  1.00 47.28           C  
+ATOM   4139  NZ  LYS B 142     -36.202 -13.798  -5.785  1.00 42.90           N  
+ATOM   4140  N   LEU B 143     -32.216  -6.830  -2.573  1.00 38.53           N  
+ATOM   4141  CA  LEU B 143     -31.854  -5.782  -1.597  1.00 38.02           C  
+ATOM   4142  C   LEU B 143     -32.134  -4.373  -2.118  1.00 38.12           C  
+ATOM   4143  O   LEU B 143     -32.031  -3.415  -1.357  1.00 38.65           O  
+ATOM   4144  CB  LEU B 143     -30.377  -5.844  -1.211  1.00 37.11           C  
+ATOM   4145  CG  LEU B 143     -29.955  -7.111  -0.470  1.00 38.06           C  
+ATOM   4146  CD1 LEU B 143     -28.434  -7.077  -0.225  1.00 37.69           C  
+ATOM   4147  CD2 LEU B 143     -30.722  -7.283   0.852  1.00 40.66           C  
+ATOM   4148  N   GLY B 144     -32.404  -4.260  -3.404  1.00 37.31           N  
+ATOM   4149  CA  GLY B 144     -32.770  -2.985  -4.019  1.00 37.61           C  
+ATOM   4150  C   GLY B 144     -31.579  -2.064  -4.097  1.00 36.19           C  
+ATOM   4151  O   GLY B 144     -31.694  -0.860  -3.892  1.00 38.13           O  
+ATOM   4152  N   LEU B 145     -30.424  -2.636  -4.386  1.00 33.84           N  
+ATOM   4153  CA  LEU B 145     -29.203  -1.861  -4.429  1.00 32.97           C  
+ATOM   4154  C   LEU B 145     -29.183  -0.893  -5.611  1.00 32.03           C  
+ATOM   4155  O   LEU B 145     -28.548   0.123  -5.532  1.00 30.19           O  
+ATOM   4156  CB  LEU B 145     -27.999  -2.768  -4.557  1.00 32.59           C  
+ATOM   4157  CG  LEU B 145     -27.852  -3.770  -3.400  1.00 31.55           C  
+ATOM   4158  CD1 LEU B 145     -26.557  -4.560  -3.583  1.00 31.97           C  
+ATOM   4159  CD2 LEU B 145     -27.868  -3.065  -2.083  1.00 32.74           C  
+ATOM   4160  N   HIS B 146     -29.799  -1.257  -6.724  1.00 33.01           N  
+ATOM   4161  CA  HIS B 146     -29.926  -0.284  -7.853  1.00 34.26           C  
+ATOM   4162  C   HIS B 146     -30.777   0.951  -7.563  1.00 35.65           C  
+ATOM   4163  O   HIS B 146     -30.671   1.967  -8.300  1.00 36.25           O  
+ATOM   4164  CB  HIS B 146     -30.416  -0.971  -9.150  1.00 33.88           C  
+ATOM   4165  CG  HIS B 146     -29.386  -1.863  -9.786  1.00 33.76           C  
+ATOM   4166  ND1 HIS B 146     -28.082  -1.463 -10.005  1.00 33.36           N  
+ATOM   4167  CD2 HIS B 146     -29.465  -3.137 -10.240  1.00 34.86           C  
+ATOM   4168  CE1 HIS B 146     -27.404  -2.454 -10.557  1.00 33.85           C  
+ATOM   4169  NE2 HIS B 146     -28.218  -3.482 -10.708  1.00 34.07           N  
+ATOM   4170  N   SER B 147     -31.656   0.893  -6.565  1.00 36.88           N  
+ATOM   4171  CA  SER B 147     -32.451   2.086  -6.169  1.00 37.91           C  
+ATOM   4172  C   SER B 147     -31.621   3.077  -5.381  1.00 37.86           C  
+ATOM   4173  O   SER B 147     -32.091   4.163  -5.092  1.00 38.50           O  
+ATOM   4174  CB  SER B 147     -33.626   1.704  -5.246  1.00 38.50           C  
+ATOM   4175  OG  SER B 147     -33.169   1.505  -3.868  1.00 41.33           O  
+ATOM   4176  N   LEU B 148     -30.433   2.678  -4.925  1.00 37.09           N  
+ATOM   4177  CA  LEU B 148     -29.574   3.567  -4.152  1.00 36.48           C  
+ATOM   4178  C   LEU B 148     -28.971   4.691  -5.008  1.00 36.54           C  
+ATOM   4179  O   LEU B 148     -28.458   4.457  -6.097  1.00 36.57           O  
+ATOM   4180  CB  LEU B 148     -28.432   2.806  -3.486  1.00 36.67           C  
+ATOM   4181  CG  LEU B 148     -28.798   1.726  -2.465  1.00 36.98           C  
+ATOM   4182  CD1 LEU B 148     -27.535   1.089  -1.907  1.00 35.88           C  
+ATOM   4183  CD2 LEU B 148     -29.660   2.293  -1.340  1.00 37.79           C  
+ATOM   4184  N   ARG B 149     -29.035   5.907  -4.486  1.00 36.75           N  
+ATOM   4185  CA  ARG B 149     -28.416   7.073  -5.117  1.00 37.03           C  
+ATOM   4186  C   ARG B 149     -27.404   7.696  -4.161  1.00 37.60           C  
+ATOM   4187  O   ARG B 149     -27.437   7.420  -2.940  1.00 38.20           O  
+ATOM   4188  CB  ARG B 149     -29.487   8.083  -5.494  1.00 37.22           C  
+ATOM   4189  CG  ARG B 149     -30.482   7.531  -6.481  1.00 37.88           C  
+ATOM   4190  CD  ARG B 149     -29.973   7.536  -7.904  1.00 39.46           C  
+ATOM   4191  NE  ARG B 149     -30.939   6.929  -8.817  1.00 39.53           N  
+ATOM   4192  CZ  ARG B 149     -30.925   5.668  -9.239  1.00 40.90           C  
+ATOM   4193  NH1 ARG B 149     -29.977   4.815  -8.856  1.00 39.93           N  
+ATOM   4194  NH2 ARG B 149     -31.870   5.251 -10.077  1.00 41.51           N  
+ATOM   4195  N   HIS B 150     -26.469   8.474  -4.727  1.00 37.81           N  
+ATOM   4196  CA  HIS B 150     -25.436   9.156  -3.941  1.00 38.81           C  
+ATOM   4197  C   HIS B 150     -24.679   8.169  -3.066  1.00 37.69           C  
+ATOM   4198  O   HIS B 150     -24.415   8.464  -1.906  1.00 38.29           O  
+ATOM   4199  CB  HIS B 150     -26.033  10.203  -2.987  1.00 39.32           C  
+ATOM   4200  CG  HIS B 150     -26.872  11.247  -3.639  1.00 41.90           C  
+ATOM   4201  ND1 HIS B 150     -26.456  11.970  -4.739  1.00 45.55           N  
+ATOM   4202  CD2 HIS B 150     -28.094  11.727  -3.309  1.00 44.22           C  
+ATOM   4203  CE1 HIS B 150     -27.397  12.835  -5.070  1.00 47.00           C  
+ATOM   4204  NE2 HIS B 150     -28.395  12.718  -4.210  1.00 46.82           N  
+ATOM   4205  N   ARG B 151     -24.416   6.964  -3.583  1.00 37.66           N  
+ATOM   4206  CA  ARG B 151     -23.642   5.980  -2.840  1.00 36.83           C  
+ATOM   4207  C   ARG B 151     -22.641   5.318  -3.810  1.00 36.87           C  
+ATOM   4208  O   ARG B 151     -23.074   4.728  -4.780  1.00 38.13           O  
+ATOM   4209  CB  ARG B 151     -24.597   4.948  -2.207  1.00 37.34           C  
+ATOM   4210  CG  ARG B 151     -23.933   3.998  -1.189  1.00 36.32           C  
+ATOM   4211  CD  ARG B 151     -23.573   4.651   0.121  1.00 34.43           C  
+ATOM   4212  NE  ARG B 151     -24.742   5.195   0.801  1.00 31.29           N  
+ATOM   4213  CZ  ARG B 151     -24.748   5.642   2.067  1.00 31.92           C  
+ATOM   4214  NH1 ARG B 151     -23.670   5.560   2.863  1.00 31.31           N  
+ATOM   4215  NH2 ARG B 151     -25.874   6.118   2.577  1.00 33.60           N  
+ATOM   4216  N   ASN B 152     -21.337   5.332  -3.481  1.00 39.98           N  
+ATOM   4217  CA  ASN B 152     -20.429   4.283  -4.044  1.00 38.73           C  
+ATOM   4218  C   ASN B 152     -20.708   2.846  -3.223  1.00 33.57           C  
+ATOM   4219  O   ASN B 152     -20.497   2.775  -2.002  1.00 34.14           O  
+ATOM   4220  CB  ASN B 152     -19.010   4.854  -3.698  1.00 41.84           C  
+ATOM   4221  CG  ASN B 152     -17.949   4.441  -4.698  1.00 40.54           C  
+ATOM   4222  OD1 ASN B 152     -18.216   3.660  -5.620  1.00 44.76           O  
+ATOM   4223  ND2 ASN B 152     -16.551   4.854  -4.371  1.00 44.80           N  
+ATOM   4224  N   TRP B 153     -21.208   1.790  -3.957  1.00 29.71           N  
+ATOM   4225  CA  TRP B 153     -21.507   0.425  -3.403  1.00 25.84           C  
+ATOM   4226  C   TRP B 153     -21.027  -0.682  -4.332  1.00 25.50           C  
+ATOM   4227  O   TRP B 153     -20.823  -0.468  -5.552  1.00 23.86           O  
+ATOM   4228  CB  TRP B 153     -23.011   0.259  -3.104  1.00 25.53           C  
+ATOM   4229  CG  TRP B 153     -23.913   0.276  -4.314  1.00 24.53           C  
+ATOM   4230  CD1 TRP B 153     -24.577   1.358  -4.818  1.00 26.43           C  
+ATOM   4231  CD2 TRP B 153     -24.212  -0.818  -5.176  1.00 26.53           C  
+ATOM   4232  NE1 TRP B 153     -25.302   1.000  -5.922  1.00 26.90           N  
+ATOM   4233  CE2 TRP B 153     -25.090  -0.328  -6.183  1.00 26.96           C  
+ATOM   4234  CE3 TRP B 153     -23.854  -2.176  -5.193  1.00 22.57           C  
+ATOM   4235  CZ2 TRP B 153     -25.586  -1.125  -7.201  1.00 25.91           C  
+ATOM   4236  CZ3 TRP B 153     -24.377  -2.985  -6.206  1.00 25.27           C  
+ATOM   4237  CH2 TRP B 153     -25.212  -2.428  -7.223  1.00 26.33           C  
+ATOM   4238  N   TYR B 154     -20.901  -1.896  -3.794  1.00 23.92           N  
+ATOM   4239  CA  TYR B 154     -20.335  -3.004  -4.573  1.00 24.52           C  
+ATOM   4240  C   TYR B 154     -20.842  -4.230  -3.921  1.00 23.98           C  
+ATOM   4241  O   TYR B 154     -20.978  -4.224  -2.687  1.00 23.87           O  
+ATOM   4242  CB  TYR B 154     -18.786  -2.989  -4.513  1.00 24.74           C  
+ATOM   4243  CG  TYR B 154     -18.098  -4.020  -5.402  1.00 25.78           C  
+ATOM   4244  CD1 TYR B 154     -17.892  -3.754  -6.725  1.00 26.89           C  
+ATOM   4245  CD2 TYR B 154     -17.597  -5.217  -4.909  1.00 28.70           C  
+ATOM   4246  CE1 TYR B 154     -17.257  -4.652  -7.552  1.00 32.13           C  
+ATOM   4247  CE2 TYR B 154     -16.925  -6.142  -5.759  1.00 29.75           C  
+ATOM   4248  CZ  TYR B 154     -16.772  -5.828  -7.095  1.00 32.44           C  
+ATOM   4249  OH  TYR B 154     -16.154  -6.678  -8.006  1.00 37.10           O  
+ATOM   4250  N   ILE B 155     -21.069  -5.285  -4.717  1.00 24.17           N  
+ATOM   4251  CA  ILE B 155     -21.495  -6.567  -4.154  1.00 24.22           C  
+ATOM   4252  C   ILE B 155     -20.504  -7.617  -4.559  1.00 24.04           C  
+ATOM   4253  O   ILE B 155     -20.064  -7.707  -5.735  1.00 23.26           O  
+ATOM   4254  CB  ILE B 155     -22.967  -6.929  -4.602  1.00 25.49           C  
+ATOM   4255  CG1 ILE B 155     -23.389  -8.275  -3.998  1.00 23.60           C  
+ATOM   4256  CG2 ILE B 155     -23.097  -6.950  -6.075  1.00 25.47           C  
+ATOM   4257  CD1 ILE B 155     -24.816  -8.352  -3.736  1.00 27.72           C  
+ATOM   4258  N   GLN B 156     -20.152  -8.453  -3.612  1.00 22.41           N  
+ATOM   4259  CA  GLN B 156     -19.163  -9.491  -3.822  1.00 22.85           C  
+ATOM   4260  C   GLN B 156     -19.780 -10.785  -3.334  1.00 23.55           C  
+ATOM   4261  O   GLN B 156     -20.118 -10.864  -2.186  1.00 21.23           O  
+ATOM   4262  CB  GLN B 156     -17.888  -9.203  -3.019  1.00 23.95           C  
+ATOM   4263  CG  GLN B 156     -16.814 -10.291  -3.081  1.00 25.89           C  
+ATOM   4264  CD  GLN B 156     -16.234 -10.460  -4.482  1.00 31.28           C  
+ATOM   4265  OE1 GLN B 156     -15.718  -9.503  -5.042  1.00 31.56           O  
+ATOM   4266  NE2 GLN B 156     -16.352 -11.662  -5.051  1.00 28.33           N  
+ATOM   4267  N   ALA B 157     -19.877 -11.810  -4.192  1.00 22.71           N  
+ATOM   4268  CA  ALA B 157     -20.226 -13.160  -3.747  1.00 23.24           C  
+ATOM   4269  C   ALA B 157     -19.126 -13.779  -2.898  1.00 24.24           C  
+ATOM   4270  O   ALA B 157     -17.929 -13.690  -3.248  1.00 23.22           O  
+ATOM   4271  CB  ALA B 157     -20.430 -14.045  -4.985  1.00 25.42           C  
+ATOM   4272  N   THR B 158     -19.509 -14.379  -1.775  1.00 23.77           N  
+ATOM   4273  CA  THR B 158     -18.533 -15.013  -0.905  1.00 24.84           C  
+ATOM   4274  C   THR B 158     -18.966 -16.337  -0.401  1.00 24.83           C  
+ATOM   4275  O   THR B 158     -20.146 -16.665  -0.351  1.00 23.40           O  
+ATOM   4276  CB  THR B 158     -18.222 -14.132   0.367  1.00 26.14           C  
+ATOM   4277  OG1 THR B 158     -19.451 -13.844   1.046  1.00 27.85           O  
+ATOM   4278  CG2 THR B 158     -17.724 -12.795  -0.033  1.00 27.51           C  
+ATOM   4279  N   CYS B 159     -17.974 -17.085   0.073  1.00 24.58           N  
+ATOM   4280  CA  CYS B 159     -18.200 -18.207   0.956  1.00 24.85           C  
+ATOM   4281  C   CYS B 159     -17.224 -18.013   2.081  1.00 24.22           C  
+ATOM   4282  O   CYS B 159     -15.987 -18.192   1.953  1.00 25.30           O  
+ATOM   4283  CB  CYS B 159     -17.997 -19.559   0.247  1.00 25.96           C  
+ATOM   4284  SG  CYS B 159     -17.916 -20.972   1.352  1.00 29.01           S  
+ATOM   4285  N   ALA B 160     -17.767 -17.638   3.217  1.00 23.99           N  
+ATOM   4286  CA  ALA B 160     -16.903 -17.200   4.293  1.00 23.80           C  
+ATOM   4287  C   ALA B 160     -16.208 -18.392   4.937  1.00 25.39           C  
+ATOM   4288  O   ALA B 160     -15.208 -18.195   5.607  1.00 25.12           O  
+ATOM   4289  CB  ALA B 160     -17.711 -16.457   5.372  1.00 24.62           C  
+ATOM   4290  N   THR B 161     -16.768 -19.583   4.882  1.00 26.10           N  
+ATOM   4291  CA  THR B 161     -16.059 -20.704   5.601  1.00 27.21           C  
+ATOM   4292  C   THR B 161     -14.791 -21.085   4.888  1.00 25.93           C  
+ATOM   4293  O   THR B 161     -13.853 -21.535   5.516  1.00 23.85           O  
+ATOM   4294  CB  THR B 161     -16.959 -21.891   5.782  1.00 28.77           C  
+ATOM   4295  OG1 THR B 161     -17.653 -22.099   4.563  1.00 28.03           O  
+ATOM   4296  CG2 THR B 161     -18.139 -21.570   6.749  1.00 29.33           C  
+ATOM   4297  N   SER B 162     -14.769 -20.904   3.591  1.00 28.13           N  
+ATOM   4298  CA  SER B 162     -13.556 -21.116   2.761  1.00 29.86           C  
+ATOM   4299  C   SER B 162     -12.702 -19.846   2.579  1.00 31.37           C  
+ATOM   4300  O   SER B 162     -11.520 -19.909   2.264  1.00 32.33           O  
+ATOM   4301  CB  SER B 162     -13.933 -21.683   1.403  1.00 30.03           C  
+ATOM   4302  OG  SER B 162     -14.451 -20.732   0.499  1.00 30.90           O  
+ATOM   4303  N   GLY B 163     -13.306 -18.686   2.801  1.00 30.59           N  
+ATOM   4304  CA  GLY B 163     -12.666 -17.428   2.487  1.00 30.19           C  
+ATOM   4305  C   GLY B 163     -12.886 -16.900   1.092  1.00 28.82           C  
+ATOM   4306  O   GLY B 163     -12.533 -15.753   0.827  1.00 29.18           O  
+ATOM   4307  N   ASP B 164     -13.494 -17.686   0.194  1.00 29.60           N  
+ATOM   4308  CA  ASP B 164     -13.652 -17.290  -1.185  1.00 29.80           C  
+ATOM   4309  C   ASP B 164     -14.384 -15.954  -1.309  1.00 28.56           C  
+ATOM   4310  O   ASP B 164     -15.402 -15.762  -0.659  1.00 27.57           O  
+ATOM   4311  CB  ASP B 164     -14.407 -18.386  -1.981  1.00 32.08           C  
+ATOM   4312  CG  ASP B 164     -13.483 -19.503  -2.459  1.00 38.51           C  
+ATOM   4313  OD1 ASP B 164     -12.483 -19.787  -1.753  1.00 44.52           O  
+ATOM   4314  OD2 ASP B 164     -13.655 -20.128  -3.539  1.00 48.30           O  
+ATOM   4315  N   GLY B 165     -13.846 -15.030  -2.116  1.00 26.93           N  
+ATOM   4316  CA  GLY B 165     -14.432 -13.715  -2.334  1.00 26.36           C  
+ATOM   4317  C   GLY B 165     -14.063 -12.612  -1.352  1.00 26.14           C  
+ATOM   4318  O   GLY B 165     -14.255 -11.423  -1.620  1.00 26.46           O  
+ATOM   4319  N   LEU B 166     -13.546 -12.951  -0.179  1.00 26.63           N  
+ATOM   4320  CA  LEU B 166     -13.256 -11.908   0.780  1.00 26.15           C  
+ATOM   4321  C   LEU B 166     -12.132 -10.976   0.270  1.00 27.56           C  
+ATOM   4322  O   LEU B 166     -12.187  -9.761   0.436  1.00 26.34           O  
+ATOM   4323  CB  LEU B 166     -12.824 -12.501   2.102  1.00 27.65           C  
+ATOM   4324  CG  LEU B 166     -13.848 -13.340   2.800  1.00 24.73           C  
+ATOM   4325  CD1 LEU B 166     -13.283 -13.867   4.055  1.00 25.93           C  
+ATOM   4326  CD2 LEU B 166     -15.181 -12.615   3.025  1.00 29.65           C  
+ATOM   4327  N   TYR B 167     -11.127 -11.556  -0.340  1.00 27.22           N  
+ATOM   4328  CA  TYR B 167      -9.977 -10.787  -0.798  1.00 29.02           C  
+ATOM   4329  C   TYR B 167     -10.413  -9.772  -1.835  1.00 28.15           C  
+ATOM   4330  O   TYR B 167     -10.020  -8.622  -1.787  1.00 28.46           O  
+ATOM   4331  CB  TYR B 167      -8.899 -11.715  -1.368  1.00 29.39           C  
+ATOM   4332  CG  TYR B 167      -7.628 -10.993  -1.815  1.00 34.50           C  
+ATOM   4333  CD1 TYR B 167      -6.622 -10.706  -0.908  1.00 38.79           C  
+ATOM   4334  CD2 TYR B 167      -7.453 -10.584  -3.146  1.00 40.72           C  
+ATOM   4335  CE1 TYR B 167      -5.450 -10.042  -1.299  1.00 42.07           C  
+ATOM   4336  CE2 TYR B 167      -6.266  -9.914  -3.552  1.00 41.69           C  
+ATOM   4337  CZ  TYR B 167      -5.294  -9.647  -2.607  1.00 43.34           C  
+ATOM   4338  OH  TYR B 167      -4.146  -8.990  -2.945  1.00 47.76           O  
+ATOM   4339  N   GLU B 168     -11.269 -10.195  -2.746  1.00 27.82           N  
+ATOM   4340  CA  GLU B 168     -11.697  -9.375  -3.854  1.00 27.96           C  
+ATOM   4341  C   GLU B 168     -12.590  -8.247  -3.400  1.00 27.44           C  
+ATOM   4342  O   GLU B 168     -12.494  -7.145  -3.911  1.00 25.47           O  
+ATOM   4343  CB  GLU B 168     -12.392 -10.274  -4.878  1.00 30.17           C  
+ATOM   4344  CG  GLU B 168     -11.430 -11.243  -5.594  1.00 35.47           C  
+ATOM   4345  CD  GLU B 168     -11.143 -12.574  -4.886  1.00 40.35           C  
+ATOM   4346  OE1 GLU B 168     -11.608 -12.822  -3.759  1.00 42.20           O  
+ATOM   4347  OE2 GLU B 168     -10.418 -13.414  -5.478  1.00 45.12           O  
+ATOM   4348  N   GLY B 169     -13.444  -8.497  -2.386  1.00 26.24           N  
+ATOM   4349  CA  GLY B 169     -14.304  -7.461  -1.853  1.00 25.85           C  
+ATOM   4350  C   GLY B 169     -13.474  -6.419  -1.165  1.00 25.73           C  
+ATOM   4351  O   GLY B 169     -13.669  -5.194  -1.303  1.00 22.86           O  
+ATOM   4352  N   LEU B 170     -12.521  -6.917  -0.371  1.00 26.03           N  
+ATOM   4353  CA  LEU B 170     -11.713  -6.025   0.433  1.00 26.13           C  
+ATOM   4354  C   LEU B 170     -10.812  -5.214  -0.490  1.00 26.05           C  
+ATOM   4355  O   LEU B 170     -10.533  -4.076  -0.210  1.00 25.93           O  
+ATOM   4356  CB  LEU B 170     -10.857  -6.788   1.456  1.00 26.03           C  
+ATOM   4357  CG  LEU B 170     -11.611  -7.192   2.716  1.00 28.82           C  
+ATOM   4358  CD1 LEU B 170     -10.617  -7.464   3.848  1.00 33.09           C  
+ATOM   4359  CD2 LEU B 170     -12.655  -6.165   3.155  1.00 29.52           C  
+ATOM   4360  N   ASP B 171     -10.404  -5.812  -1.595  1.00 26.49           N  
+ATOM   4361  CA  ASP B 171      -9.557  -5.138  -2.591  1.00 27.54           C  
+ATOM   4362  C   ASP B 171     -10.358  -3.963  -3.211  1.00 26.33           C  
+ATOM   4363  O   ASP B 171      -9.902  -2.852  -3.205  1.00 25.96           O  
+ATOM   4364  CB  ASP B 171      -9.075  -6.159  -3.619  1.00 27.98           C  
+ATOM   4365  CG  ASP B 171      -8.070  -5.585  -4.621  1.00 30.58           C  
+ATOM   4366  OD1 ASP B 171      -7.399  -4.563  -4.335  1.00 34.61           O  
+ATOM   4367  OD2 ASP B 171      -7.892  -6.131  -5.692  1.00 33.84           O  
+ATOM   4368  N   TRP B 172     -11.600  -4.182  -3.617  1.00 26.33           N  
+ATOM   4369  CA  TRP B 172     -12.420  -3.048  -4.061  1.00 26.44           C  
+ATOM   4370  C   TRP B 172     -12.557  -1.959  -2.941  1.00 26.15           C  
+ATOM   4371  O   TRP B 172     -12.396  -0.786  -3.151  1.00 25.47           O  
+ATOM   4372  CB  TRP B 172     -13.775  -3.551  -4.503  1.00 27.75           C  
+ATOM   4373  CG  TRP B 172     -14.684  -2.471  -4.906  1.00 29.23           C  
+ATOM   4374  CD1 TRP B 172     -14.876  -1.980  -6.175  1.00 29.41           C  
+ATOM   4375  CD2 TRP B 172     -15.561  -1.741  -4.049  1.00 30.44           C  
+ATOM   4376  NE1 TRP B 172     -15.823  -0.985  -6.142  1.00 29.60           N  
+ATOM   4377  CE2 TRP B 172     -16.237  -0.792  -4.851  1.00 28.54           C  
+ATOM   4378  CE3 TRP B 172     -15.814  -1.757  -2.666  1.00 28.03           C  
+ATOM   4379  CZ2 TRP B 172     -17.178   0.101  -4.328  1.00 27.03           C  
+ATOM   4380  CZ3 TRP B 172     -16.742  -0.854  -2.146  1.00 29.60           C  
+ATOM   4381  CH2 TRP B 172     -17.435   0.032  -2.983  1.00 29.47           C  
+ATOM   4382  N   LEU B 173     -12.812  -2.350  -1.704  1.00 26.47           N  
+ATOM   4383  CA  LEU B 173     -12.917  -1.373  -0.616  1.00 26.58           C  
+ATOM   4384  C   LEU B 173     -11.629  -0.575  -0.353  1.00 27.39           C  
+ATOM   4385  O   LEU B 173     -11.637   0.681  -0.234  1.00 27.46           O  
+ATOM   4386  CB  LEU B 173     -13.288  -2.123   0.663  1.00 27.08           C  
+ATOM   4387  CG  LEU B 173     -13.570  -1.285   1.918  1.00 29.02           C  
+ATOM   4388  CD1 LEU B 173     -14.652  -0.271   1.645  1.00 31.38           C  
+ATOM   4389  CD2 LEU B 173     -13.948  -2.218   3.093  1.00 28.23           C  
+ATOM   4390  N   SER B 174     -10.508  -1.278  -0.314  1.00 27.93           N  
+ATOM   4391  CA  SER B 174      -9.217  -0.595  -0.153  1.00 29.52           C  
+ATOM   4392  C   SER B 174      -9.003   0.504  -1.244  1.00 29.65           C  
+ATOM   4393  O   SER B 174      -8.420   1.552  -0.990  1.00 27.92           O  
+ATOM   4394  CB  SER B 174      -8.093  -1.627  -0.281  1.00 30.30           C  
+ATOM   4395  OG  SER B 174      -6.819  -1.021  -0.055  1.00 34.91           O  
+ATOM   4396  N   ASN B 175      -9.493   0.235  -2.446  1.00 30.57           N  
+ATOM   4397  CA  ASN B 175      -9.316   1.204  -3.566  1.00 32.50           C  
+ATOM   4398  C   ASN B 175     -10.246   2.411  -3.417  1.00 32.94           C  
+ATOM   4399  O   ASN B 175      -9.906   3.515  -3.836  1.00 34.66           O  
+ATOM   4400  CB  ASN B 175      -9.616   0.524  -4.883  1.00 33.05           C  
+ATOM   4401  CG  ASN B 175      -8.419  -0.204  -5.459  1.00 36.93           C  
+ATOM   4402  OD1 ASN B 175      -7.445   0.427  -5.870  1.00 39.48           O  
+ATOM   4403  ND2 ASN B 175      -8.526  -1.536  -5.585  1.00 41.40           N  
+ATOM   4404  N   GLN B 176     -11.434   2.206  -2.858  1.00 32.72           N  
+ATOM   4405  CA  GLN B 176     -12.398   3.275  -2.753  1.00 34.09           C  
+ATOM   4406  C   GLN B 176     -11.934   4.296  -1.733  1.00 36.40           C  
+ATOM   4407  O   GLN B 176     -12.081   5.488  -1.964  1.00 36.76           O  
+ATOM   4408  CB  GLN B 176     -13.786   2.779  -2.398  1.00 33.51           C  
+ATOM   4409  CG  GLN B 176     -14.339   1.719  -3.333  1.00 33.39           C  
+ATOM   4410  CD  GLN B 176     -14.052   2.000  -4.802  1.00 35.76           C  
+ATOM   4411  OE1 GLN B 176     -14.545   2.987  -5.332  1.00 34.32           O  
+ATOM   4412  NE2 GLN B 176     -13.305   1.108  -5.467  1.00 33.04           N  
+ATOM   4413  N   LEU B 177     -11.343   3.804  -0.640  1.00 38.68           N  
+ATOM   4414  CA  LEU B 177     -10.924   4.604   0.502  1.00 41.19           C  
+ATOM   4415  C   LEU B 177      -9.638   5.396   0.233  1.00 44.04           C  
+ATOM   4416  O   LEU B 177      -9.434   6.451   0.833  1.00 43.84           O  
+ATOM   4417  CB  LEU B 177     -10.679   3.697   1.714  1.00 40.68           C  
+ATOM   4418  CG  LEU B 177     -11.841   3.332   2.671  1.00 41.29           C  
+ATOM   4419  CD1 LEU B 177     -13.184   3.300   2.005  1.00 42.73           C  
+ATOM   4420  CD2 LEU B 177     -11.557   2.014   3.352  1.00 40.51           C  
+ATOM   4421  N   ARG B 178      -8.749   4.866  -0.611  1.00 47.61           N  
+ATOM   4422  CA  ARG B 178      -7.538   5.611  -0.989  1.00 50.71           C  
+ATOM   4423  C   ARG B 178      -7.858   6.885  -1.823  1.00 52.82           C  
+ATOM   4424  O   ARG B 178      -7.098   7.858  -1.783  1.00 53.14           O  
+ATOM   4425  CB  ARG B 178      -6.517   4.699  -1.688  1.00 50.96           C  
+ATOM   4426  CG  ARG B 178      -6.976   4.128  -3.024  1.00 53.58           C  
+ATOM   4427  CD  ARG B 178      -5.853   3.525  -3.908  1.00 56.39           C  
+ATOM   4428  NE  ARG B 178      -6.021   3.748  -5.363  1.00 56.19           N  
+ATOM   4429  CZ  ARG B 178      -5.891   4.930  -5.978  1.00 57.44           C  
+ATOM   4430  NH1 ARG B 178      -5.618   6.034  -5.275  1.00 57.61           N  
+ATOM   4431  NH2 ARG B 178      -6.041   5.017  -7.306  1.00 57.50           N  
+ATOM   4432  N   ASN B 179      -8.991   6.884  -2.534  1.00 55.41           N  
+ATOM   4433  CA  ASN B 179      -9.461   8.043  -3.316  1.00 57.51           C  
+ATOM   4434  C   ASN B 179     -10.207   9.094  -2.493  1.00 58.97           C  
+ATOM   4435  O   ASN B 179     -10.027  10.285  -2.719  1.00 59.49           O  
+ATOM   4436  CB  ASN B 179     -10.381   7.585  -4.462  1.00 57.81           C  
+ATOM   4437  CG  ASN B 179      -9.713   6.576  -5.394  1.00 58.47           C  
+ATOM   4438  OD1 ASN B 179     -10.357   5.643  -5.903  1.00 57.83           O  
+ATOM   4439  ND2 ASN B 179      -8.419   6.760  -5.623  1.00 58.71           N  
+ATOM   4440  N   GLN B 180     -11.069   8.635  -1.584  1.00 60.79           N  
+ATOM   4441  CA  GLN B 180     -11.842   9.484  -0.649  1.00 62.31           C  
+ATOM   4442  C   GLN B 180     -10.938  10.406   0.186  1.00 62.36           C  
+ATOM   4443  O   GLN B 180     -10.511  11.466  -0.275  1.00 62.45           O  
+ATOM   4444  CB  GLN B 180     -12.679   8.601   0.321  1.00 62.93           C  
+ATOM   4445  CG  GLN B 180     -14.103   9.122   0.653  1.00 65.29           C  
+ATOM   4446  CD  GLN B 180     -14.809   8.308   1.758  1.00 68.15           C  
+ATOM   4447  OE1 GLN B 180     -14.567   8.522   2.955  1.00 69.75           O  
+ATOM   4448  NE2 GLN B 180     -15.681   7.385   1.354  1.00 68.85           N  
+TER    4449      GLN B 180                                                      
+ATOM   4450  N   SER F  56     -30.346 -48.649  48.053  1.00 52.46           N  
+ATOM   4451  CA  SER F  56     -30.402 -47.349  48.774  1.00 52.99           C  
+ATOM   4452  C   SER F  56     -30.916 -46.249  47.835  1.00 52.94           C  
+ATOM   4453  O   SER F  56     -30.221 -45.845  46.887  1.00 52.58           O  
+ATOM   4454  CB  SER F  56     -29.018 -46.983  49.334  1.00 52.92           C  
+ATOM   4455  OG  SER F  56     -29.021 -45.718  50.003  1.00 54.39           O  
+ATOM   4456  N   LYS F  57     -32.135 -45.776  48.120  1.00 53.04           N  
+ATOM   4457  CA  LYS F  57     -32.838 -44.767  47.307  1.00 52.99           C  
+ATOM   4458  C   LYS F  57     -32.083 -43.429  47.254  1.00 51.87           C  
+ATOM   4459  O   LYS F  57     -32.174 -42.698  46.262  1.00 51.36           O  
+ATOM   4460  CB  LYS F  57     -34.258 -44.492  47.863  1.00 53.60           C  
+ATOM   4461  CG  LYS F  57     -35.126 -45.735  48.166  1.00 55.41           C  
+ATOM   4462  CD  LYS F  57     -36.462 -45.733  47.391  1.00 57.11           C  
+ATOM   4463  CE  LYS F  57     -37.016 -47.163  47.176  1.00 58.40           C  
+ATOM   4464  NZ  LYS F  57     -37.306 -47.447  45.738  1.00 57.61           N  
+ATOM   4465  N   THR F  58     -31.377 -43.115  48.344  1.00 50.36           N  
+ATOM   4466  CA  THR F  58     -30.658 -41.851  48.480  1.00 49.19           C  
+ATOM   4467  C   THR F  58     -29.368 -41.843  47.679  1.00 47.81           C  
+ATOM   4468  O   THR F  58     -29.026 -40.830  47.069  1.00 47.24           O  
+ATOM   4469  CB  THR F  58     -30.339 -41.572  49.951  1.00 49.22           C  
+ATOM   4470  OG1 THR F  58     -31.530 -41.151  50.615  1.00 48.93           O  
+ATOM   4471  CG2 THR F  58     -29.398 -40.370  50.089  1.00 50.04           C  
+ATOM   4472  N   LEU F  59     -28.634 -42.951  47.718  1.00 45.99           N  
+ATOM   4473  CA  LEU F  59     -27.434 -43.075  46.911  1.00 44.89           C  
+ATOM   4474  C   LEU F  59     -27.774 -42.895  45.423  1.00 43.41           C  
+ATOM   4475  O   LEU F  59     -27.064 -42.180  44.690  1.00 41.95           O  
+ATOM   4476  CB  LEU F  59     -26.750 -44.424  47.134  1.00 45.12           C  
+ATOM   4477  CG  LEU F  59     -25.455 -44.636  46.338  1.00 46.73           C  
+ATOM   4478  CD1 LEU F  59     -24.412 -43.562  46.641  1.00 47.64           C  
+ATOM   4479  CD2 LEU F  59     -24.891 -46.012  46.592  1.00 48.02           C  
+ATOM   4480  N   GLN F  60     -28.847 -43.547  44.974  1.00 41.66           N  
+ATOM   4481  CA  GLN F  60     -29.193 -43.474  43.563  1.00 40.65           C  
+ATOM   4482  C   GLN F  60     -29.640 -42.080  43.171  1.00 38.47           C  
+ATOM   4483  O   GLN F  60     -29.318 -41.656  42.084  1.00 36.75           O  
+ATOM   4484  CB  GLN F  60     -30.244 -44.502  43.140  1.00 41.16           C  
+ATOM   4485  CG  GLN F  60     -29.614 -45.802  42.557  1.00 45.32           C  
+ATOM   4486  CD  GLN F  60     -28.575 -45.573  41.411  1.00 49.46           C  
+ATOM   4487  OE1 GLN F  60     -28.667 -44.604  40.626  1.00 54.22           O  
+ATOM   4488  NE2 GLN F  60     -27.590 -46.475  41.330  1.00 51.54           N  
+ATOM   4489  N   ARG F  61     -30.387 -41.399  44.035  1.00 36.65           N  
+ATOM   4490  CA  ARG F  61     -30.808 -40.036  43.760  1.00 37.18           C  
+ATOM   4491  C   ARG F  61     -29.582 -39.115  43.679  1.00 35.00           C  
+ATOM   4492  O   ARG F  61     -29.482 -38.317  42.757  1.00 34.39           O  
+ATOM   4493  CB  ARG F  61     -31.829 -39.492  44.785  1.00 37.83           C  
+ATOM   4494  CG  ARG F  61     -32.450 -38.180  44.322  1.00 41.77           C  
+ATOM   4495  CD  ARG F  61     -33.606 -37.609  45.188  1.00 47.87           C  
+ATOM   4496  NE  ARG F  61     -33.139 -36.829  46.350  1.00 52.04           N  
+ATOM   4497  CZ  ARG F  61     -33.095 -37.270  47.631  1.00 56.28           C  
+ATOM   4498  NH1 ARG F  61     -33.484 -38.510  47.963  1.00 56.95           N  
+ATOM   4499  NH2 ARG F  61     -32.650 -36.460  48.602  1.00 57.36           N  
+ATOM   4500  N   ASN F  62     -28.651 -39.241  44.621  1.00 32.57           N  
+ATOM   4501  CA  ASN F  62     -27.431 -38.428  44.590  1.00 31.59           C  
+ATOM   4502  C   ASN F  62     -26.680 -38.650  43.253  1.00 31.11           C  
+ATOM   4503  O   ASN F  62     -26.119 -37.741  42.664  1.00 28.83           O  
+ATOM   4504  CB  ASN F  62     -26.524 -38.722  45.802  1.00 31.10           C  
+ATOM   4505  CG  ASN F  62     -27.160 -38.287  47.162  1.00 31.79           C  
+ATOM   4506  OD1 ASN F  62     -28.130 -37.522  47.212  1.00 30.27           O  
+ATOM   4507  ND2 ASN F  62     -26.590 -38.777  48.263  1.00 33.66           N  
+ATOM   4508  N   ARG F  63     -26.703 -39.876  42.768  1.00 29.88           N  
+ATOM   4509  CA  ARG F  63     -26.010 -40.218  41.544  1.00 30.94           C  
+ATOM   4510  C   ARG F  63     -26.665 -39.553  40.332  1.00 28.18           C  
+ATOM   4511  O   ARG F  63     -25.987 -39.067  39.410  1.00 27.93           O  
+ATOM   4512  CB  ARG F  63     -26.060 -41.729  41.339  1.00 30.55           C  
+ATOM   4513  CG  ARG F  63     -24.745 -42.396  41.403  1.00 36.83           C  
+ATOM   4514  CD  ARG F  63     -24.872 -43.893  41.476  1.00 38.63           C  
+ATOM   4515  NE  ARG F  63     -23.677 -44.522  42.012  1.00 44.45           N  
+ATOM   4516  CZ  ARG F  63     -23.686 -45.647  42.736  1.00 44.45           C  
+ATOM   4517  NH1 ARG F  63     -24.838 -46.255  43.038  1.00 44.51           N  
+ATOM   4518  NH2 ARG F  63     -22.543 -46.151  43.184  1.00 47.13           N  
+ATOM   4519  N   LYS F  64     -27.991 -39.587  40.322  1.00 27.39           N  
+ATOM   4520  CA  LYS F  64     -28.736 -39.067  39.189  1.00 27.00           C  
+ATOM   4521  C   LYS F  64     -28.615 -37.545  39.227  1.00 26.26           C  
+ATOM   4522  O   LYS F  64     -28.520 -36.899  38.184  1.00 24.50           O  
+ATOM   4523  CB  LYS F  64     -30.196 -39.527  39.233  1.00 28.30           C  
+ATOM   4524  CG  LYS F  64     -30.381 -41.033  38.953  1.00 30.24           C  
+ATOM   4525  CD  LYS F  64     -31.826 -41.426  38.532  1.00 36.47           C  
+ATOM   4526  CE  LYS F  64     -32.693 -42.108  39.633  1.00 40.23           C  
+ATOM   4527  NZ  LYS F  64     -32.486 -43.587  39.768  1.00 43.08           N  
+ATOM   4528  N   MET F  65     -28.622 -36.979  40.431  1.00 24.49           N  
+ATOM   4529  CA  MET F  65     -28.462 -35.533  40.551  1.00 26.46           C  
+ATOM   4530  C   MET F  65     -27.105 -35.077  40.021  1.00 25.09           C  
+ATOM   4531  O   MET F  65     -27.032 -34.108  39.250  1.00 24.43           O  
+ATOM   4532  CB  MET F  65     -28.670 -35.035  41.978  1.00 26.33           C  
+ATOM   4533  CG  MET F  65     -28.817 -33.550  42.024  1.00 33.82           C  
+ATOM   4534  SD  MET F  65     -30.526 -33.030  41.401  1.00 40.82           S  
+ATOM   4535  CE  MET F  65     -31.471 -33.514  42.759  1.00 41.08           C  
+ATOM   4536  N   ALA F  66     -26.030 -35.751  40.441  1.00 25.36           N  
+ATOM   4537  CA  ALA F  66     -24.695 -35.457  39.915  1.00 25.74           C  
+ATOM   4538  C   ALA F  66     -24.608 -35.626  38.376  1.00 27.30           C  
+ATOM   4539  O   ALA F  66     -23.987 -34.788  37.718  1.00 27.75           O  
+ATOM   4540  CB  ALA F  66     -23.611 -36.329  40.572  1.00 26.96           C  
+ATOM   4541  N   MET F  67     -25.216 -36.677  37.813  1.00 26.35           N  
+ATOM   4542  CA  MET F  67     -25.292 -36.854  36.349  1.00 26.90           C  
+ATOM   4543  C   MET F  67     -25.988 -35.665  35.668  1.00 26.80           C  
+ATOM   4544  O   MET F  67     -25.526 -35.125  34.631  1.00 26.21           O  
+ATOM   4545  CB  MET F  67     -26.049 -38.144  36.035  1.00 28.40           C  
+ATOM   4546  CG  MET F  67     -26.093 -38.544  34.566  1.00 34.62           C  
+ATOM   4547  SD  MET F  67     -26.499 -40.305  34.247  1.00 45.91           S  
+ATOM   4548  CE  MET F  67     -27.084 -40.941  36.004  1.00 40.46           C  
+ATOM   4549  N   GLY F  68     -27.083 -35.245  36.270  1.00 24.83           N  
+ATOM   4550  CA  GLY F  68     -27.858 -34.153  35.781  1.00 25.69           C  
+ATOM   4551  C   GLY F  68     -27.061 -32.850  35.743  1.00 25.23           C  
+ATOM   4552  O   GLY F  68     -27.139 -32.140  34.772  1.00 24.08           O  
+ATOM   4553  N   ARG F  69     -26.331 -32.551  36.814  1.00 24.96           N  
+ATOM   4554  CA  ARG F  69     -25.415 -31.401  36.857  1.00 25.64           C  
+ATOM   4555  C   ARG F  69     -24.372 -31.421  35.764  1.00 26.49           C  
+ATOM   4556  O   ARG F  69     -24.135 -30.391  35.126  1.00 24.47           O  
+ATOM   4557  CB  ARG F  69     -24.726 -31.330  38.225  1.00 26.53           C  
+ATOM   4558  CG  ARG F  69     -25.793 -30.935  39.325  1.00 27.53           C  
+ATOM   4559  CD  ARG F  69     -25.221 -30.537  40.689  1.00 29.88           C  
+ATOM   4560  NE  ARG F  69     -24.338 -31.566  41.260  1.00 39.70           N  
+ATOM   4561  CZ  ARG F  69     -24.640 -32.376  42.306  1.00 39.56           C  
+ATOM   4562  NH1 ARG F  69     -25.814 -32.302  42.925  1.00 38.19           N  
+ATOM   4563  NH2 ARG F  69     -23.732 -33.237  42.731  1.00 42.91           N  
+ATOM   4564  N   LYS F  70     -23.741 -32.591  35.580  1.00 24.61           N  
+ATOM   4565  CA  LYS F  70     -22.752 -32.818  34.513  1.00 25.59           C  
+ATOM   4566  C   LYS F  70     -23.407 -32.608  33.162  1.00 22.58           C  
+ATOM   4567  O   LYS F  70     -22.817 -31.998  32.259  1.00 22.82           O  
+ATOM   4568  CB  LYS F  70     -22.094 -34.213  34.603  1.00 26.29           C  
+ATOM   4569  CG  LYS F  70     -20.780 -34.253  35.452  1.00 32.10           C  
+ATOM   4570  CD  LYS F  70     -20.002 -35.613  35.413  1.00 35.14           C  
+ATOM   4571  CE  LYS F  70     -18.582 -35.358  35.975  1.00 36.87           C  
+ATOM   4572  NZ  LYS F  70     -17.663 -36.551  36.133  1.00 39.54           N  
+ATOM   4573  N   LYS F  71     -24.625 -33.066  32.994  1.00 22.81           N  
+ATOM   4574  CA  LYS F  71     -25.272 -32.917  31.699  1.00 22.86           C  
+ATOM   4575  C   LYS F  71     -25.592 -31.444  31.488  1.00 23.18           C  
+ATOM   4576  O   LYS F  71     -25.317 -30.893  30.405  1.00 23.19           O  
+ATOM   4577  CB  LYS F  71     -26.510 -33.779  31.589  1.00 23.09           C  
+ATOM   4578  CG  LYS F  71     -26.175 -35.304  31.361  1.00 23.58           C  
+ATOM   4579  CD  LYS F  71     -27.489 -36.106  31.236  1.00 27.24           C  
+ATOM   4580  CE  LYS F  71     -27.222 -37.602  31.057  1.00 29.92           C  
+ATOM   4581  NZ  LYS F  71     -27.373 -37.894  29.629  1.00 33.78           N  
+ATOM   4582  N   PHE F  72     -26.071 -30.781  32.541  1.00 20.59           N  
+ATOM   4583  CA  PHE F  72     -26.379 -29.336  32.446  1.00 22.00           C  
+ATOM   4584  C   PHE F  72     -25.150 -28.493  32.005  1.00 21.06           C  
+ATOM   4585  O   PHE F  72     -25.229 -27.594  31.118  1.00 20.75           O  
+ATOM   4586  CB  PHE F  72     -26.833 -28.799  33.781  1.00 22.40           C  
+ATOM   4587  CG  PHE F  72     -27.226 -27.346  33.734  1.00 19.07           C  
+ATOM   4588  CD1 PHE F  72     -28.509 -26.991  33.410  1.00 20.44           C  
+ATOM   4589  CD2 PHE F  72     -26.283 -26.361  34.006  1.00 18.03           C  
+ATOM   4590  CE1 PHE F  72     -28.855 -25.669  33.370  1.00 21.21           C  
+ATOM   4591  CE2 PHE F  72     -26.621 -25.031  33.981  1.00 19.52           C  
+ATOM   4592  CZ  PHE F  72     -27.893 -24.671  33.654  1.00 20.79           C  
+ATOM   4593  N   ASN F  73     -24.018 -28.812  32.611  1.00 21.34           N  
+ATOM   4594  CA  ASN F  73     -22.799 -28.078  32.348  1.00 22.28           C  
+ATOM   4595  C   ASN F  73     -22.297 -28.224  30.870  1.00 25.77           C  
+ATOM   4596  O   ASN F  73     -21.823 -27.243  30.297  1.00 26.57           O  
+ATOM   4597  CB  ASN F  73     -21.724 -28.400  33.376  1.00 21.46           C  
+ATOM   4598  CG  ASN F  73     -22.047 -27.854  34.760  1.00 23.04           C  
+ATOM   4599  OD1 ASN F  73     -22.853 -26.921  34.880  1.00 23.32           O  
+ATOM   4600  ND2 ASN F  73     -21.410 -28.422  35.824  1.00 19.73           N  
+ATOM   4601  N   MET F  74     -22.577 -29.381  30.265  1.00 26.72           N  
+ATOM   4602  CA  MET F  74     -22.292 -29.639  28.878  1.00 29.40           C  
+ATOM   4603  C   MET F  74     -23.287 -28.989  27.925  1.00 28.68           C  
+ATOM   4604  O   MET F  74     -22.910 -28.461  26.867  1.00 28.69           O  
+ATOM   4605  CB  MET F  74     -22.255 -31.149  28.678  1.00 29.18           C  
+ATOM   4606  CG  MET F  74     -21.717 -31.602  27.370  1.00 37.88           C  
+ATOM   4607  SD  MET F  74     -20.170 -32.347  27.789  1.00 48.93           S  
+ATOM   4608  CE  MET F  74     -20.722 -33.845  28.442  1.00 47.69           C  
+ATOM   4609  N   ASP F  75     -24.540 -29.003  28.308  1.00 27.92           N  
+ATOM   4610  CA  ASP F  75     -25.619 -28.512  27.454  1.00 27.80           C  
+ATOM   4611  C   ASP F  75     -26.832 -28.283  28.376  1.00 25.39           C  
+ATOM   4612  O   ASP F  75     -27.548 -29.227  28.732  1.00 22.60           O  
+ATOM   4613  CB  ASP F  75     -25.982 -29.564  26.404  1.00 28.71           C  
+ATOM   4614  CG  ASP F  75     -27.045 -29.066  25.414  1.00 35.92           C  
+ATOM   4615  OD1 ASP F  75     -28.036 -28.459  25.846  1.00 37.28           O  
+ATOM   4616  OD2 ASP F  75     -26.991 -29.261  24.175  1.00 44.08           O  
+ATOM   4617  N   PRO F  76     -27.088 -27.041  28.749  1.00 23.77           N  
+ATOM   4618  CA  PRO F  76     -28.118 -26.815  29.782  1.00 23.35           C  
+ATOM   4619  C   PRO F  76     -29.499 -27.337  29.453  1.00 23.56           C  
+ATOM   4620  O   PRO F  76     -30.226 -27.813  30.347  1.00 22.40           O  
+ATOM   4621  CB  PRO F  76     -28.095 -25.295  29.998  1.00 24.50           C  
+ATOM   4622  CG  PRO F  76     -27.041 -24.705  29.107  1.00 24.85           C  
+ATOM   4623  CD  PRO F  76     -26.332 -25.829  28.400  1.00 24.05           C  
+ATOM   4624  N   LYS F  77     -29.880 -27.266  28.191  1.00 23.73           N  
+ATOM   4625  CA  LYS F  77     -31.208 -27.707  27.834  1.00 26.76           C  
+ATOM   4626  C   LYS F  77     -31.319 -29.230  28.126  1.00 27.42           C  
+ATOM   4627  O   LYS F  77     -32.297 -29.686  28.686  1.00 27.77           O  
+ATOM   4628  CB  LYS F  77     -31.533 -27.339  26.375  1.00 27.03           C  
+ATOM   4629  CG  LYS F  77     -32.542 -28.185  25.705  1.00 33.38           C  
+ATOM   4630  CD  LYS F  77     -33.024 -27.568  24.360  1.00 41.08           C  
+ATOM   4631  CE  LYS F  77     -34.494 -27.899  24.099  1.00 46.13           C  
+ATOM   4632  NZ  LYS F  77     -34.944 -27.424  22.751  1.00 49.84           N  
+ATOM   4633  N   LYS F  78     -30.297 -29.977  27.784  1.00 27.69           N  
+ATOM   4634  CA  LYS F  78     -30.272 -31.406  28.006  1.00 28.23           C  
+ATOM   4635  C   LYS F  78     -30.211 -31.796  29.490  1.00 26.74           C  
+ATOM   4636  O   LYS F  78     -30.798 -32.833  29.908  1.00 24.02           O  
+ATOM   4637  CB  LYS F  78     -29.095 -32.019  27.276  1.00 28.94           C  
+ATOM   4638  CG  LYS F  78     -29.186 -31.977  25.723  1.00 33.27           C  
+ATOM   4639  CD  LYS F  78     -28.109 -32.933  25.142  1.00 38.69           C  
+ATOM   4640  CE  LYS F  78     -28.055 -33.023  23.602  1.00 42.33           C  
+ATOM   4641  NZ  LYS F  78     -27.704 -34.422  23.211  1.00 42.94           N  
+ATOM   4642  N   GLY F  79     -29.480 -30.998  30.271  1.00 25.84           N  
+ATOM   4643  CA  GLY F  79     -29.441 -31.188  31.710  1.00 24.38           C  
+ATOM   4644  C   GLY F  79     -30.813 -30.983  32.354  1.00 23.89           C  
+ATOM   4645  O   GLY F  79     -31.284 -31.800  33.172  1.00 22.38           O  
+ATOM   4646  N   ILE F  80     -31.447 -29.866  32.021  1.00 23.15           N  
+ATOM   4647  CA  ILE F  80     -32.758 -29.570  32.529  1.00 23.33           C  
+ATOM   4648  C   ILE F  80     -33.699 -30.701  32.129  1.00 23.84           C  
+ATOM   4649  O   ILE F  80     -34.320 -31.260  32.976  1.00 22.28           O  
+ATOM   4650  CB  ILE F  80     -33.287 -28.176  32.050  1.00 22.47           C  
+ATOM   4651  CG1 ILE F  80     -32.464 -27.002  32.643  1.00 24.20           C  
+ATOM   4652  CG2 ILE F  80     -34.772 -28.071  32.480  1.00 24.73           C  
+ATOM   4653  CD1 ILE F  80     -32.354 -27.102  34.164  1.00 25.40           C  
+ATOM   4654  N   GLN F  81     -33.714 -31.100  30.860  1.00 25.48           N  
+ATOM   4655  CA  GLN F  81     -34.563 -32.226  30.452  1.00 26.53           C  
+ATOM   4656  C   GLN F  81     -34.327 -33.516  31.249  1.00 26.49           C  
+ATOM   4657  O   GLN F  81     -35.251 -34.213  31.614  1.00 25.60           O  
+ATOM   4658  CB  GLN F  81     -34.391 -32.527  28.986  1.00 28.64           C  
+ATOM   4659  CG  GLN F  81     -35.382 -33.608  28.488  1.00 31.18           C  
+ATOM   4660  CD  GLN F  81     -35.150 -33.986  27.016  1.00 40.79           C  
+ATOM   4661  OE1 GLN F  81     -35.462 -35.140  26.600  1.00 45.56           O  
+ATOM   4662  NE2 GLN F  81     -34.618 -33.055  26.231  1.00 41.53           N  
+ATOM   4663  N   PHE F  82     -33.087 -33.821  31.524  1.00 25.16           N  
+ATOM   4664  CA  PHE F  82     -32.762 -35.065  32.235  1.00 24.98           C  
+ATOM   4665  C   PHE F  82     -33.259 -34.973  33.671  1.00 24.27           C  
+ATOM   4666  O   PHE F  82     -33.798 -35.923  34.204  1.00 24.31           O  
+ATOM   4667  CB  PHE F  82     -31.249 -35.326  32.192  1.00 24.04           C  
+ATOM   4668  CG  PHE F  82     -30.779 -36.465  33.098  1.00 25.89           C  
+ATOM   4669  CD1 PHE F  82     -30.619 -37.746  32.590  1.00 24.03           C  
+ATOM   4670  CD2 PHE F  82     -30.508 -36.236  34.443  1.00 27.73           C  
+ATOM   4671  CE1 PHE F  82     -30.193 -38.807  33.411  1.00 29.61           C  
+ATOM   4672  CE2 PHE F  82     -30.062 -37.244  35.254  1.00 28.00           C  
+ATOM   4673  CZ  PHE F  82     -29.907 -38.554  34.740  1.00 28.70           C  
+ATOM   4674  N   LEU F  83     -33.057 -33.845  34.326  1.00 24.00           N  
+ATOM   4675  CA  LEU F  83     -33.529 -33.670  35.706  1.00 23.90           C  
+ATOM   4676  C   LEU F  83     -35.039 -33.692  35.760  1.00 25.16           C  
+ATOM   4677  O   LEU F  83     -35.677 -34.293  36.666  1.00 26.22           O  
+ATOM   4678  CB  LEU F  83     -33.013 -32.334  36.274  1.00 25.01           C  
+ATOM   4679  CG  LEU F  83     -31.505 -32.259  36.481  1.00 26.87           C  
+ATOM   4680  CD1 LEU F  83     -30.994 -30.853  36.562  1.00 31.98           C  
+ATOM   4681  CD2 LEU F  83     -31.113 -33.012  37.734  1.00 33.81           C  
+ATOM   4682  N   VAL F  84     -35.660 -33.064  34.782  1.00 24.49           N  
+ATOM   4683  CA  VAL F  84     -37.094 -33.117  34.736  1.00 26.91           C  
+ATOM   4684  C   VAL F  84     -37.603 -34.590  34.551  1.00 26.51           C  
+ATOM   4685  O   VAL F  84     -38.500 -35.037  35.249  1.00 27.45           O  
+ATOM   4686  CB  VAL F  84     -37.588 -32.201  33.597  1.00 26.97           C  
+ATOM   4687  CG1 VAL F  84     -39.039 -32.493  33.221  1.00 29.41           C  
+ATOM   4688  CG2 VAL F  84     -37.411 -30.737  34.028  1.00 27.98           C  
+ATOM   4689  N   GLU F  85     -37.041 -35.304  33.595  1.00 27.71           N  
+ATOM   4690  CA  GLU F  85     -37.560 -36.664  33.251  1.00 30.32           C  
+ATOM   4691  C   GLU F  85     -37.364 -37.648  34.395  1.00 31.25           C  
+ATOM   4692  O   GLU F  85     -38.216 -38.515  34.645  1.00 32.40           O  
+ATOM   4693  CB  GLU F  85     -36.937 -37.204  31.960  1.00 31.17           C  
+ATOM   4694  CG  GLU F  85     -37.407 -36.496  30.687  1.00 33.46           C  
+ATOM   4695  CD  GLU F  85     -36.709 -37.000  29.420  1.00 36.88           C  
+ATOM   4696  OE1 GLU F  85     -35.625 -37.608  29.506  1.00 41.55           O  
+ATOM   4697  OE2 GLU F  85     -37.230 -36.765  28.326  1.00 42.12           O  
+ATOM   4698  N   ASN F  86     -36.293 -37.438  35.146  1.00 31.46           N  
+ATOM   4699  CA  ASN F  86     -35.950 -38.245  36.271  1.00 31.30           C  
+ATOM   4700  C   ASN F  86     -36.588 -37.796  37.567  1.00 31.73           C  
+ATOM   4701  O   ASN F  86     -36.198 -38.243  38.636  1.00 31.02           O  
+ATOM   4702  CB  ASN F  86     -34.430 -38.318  36.378  1.00 30.81           C  
+ATOM   4703  CG  ASN F  86     -33.838 -39.238  35.325  1.00 32.32           C  
+ATOM   4704  OD1 ASN F  86     -33.879 -40.453  35.471  1.00 37.47           O  
+ATOM   4705  ND2 ASN F  86     -33.340 -38.672  34.244  1.00 32.27           N  
+ATOM   4706  N   GLU F  87     -37.573 -36.903  37.481  1.00 32.47           N  
+ATOM   4707  CA  GLU F  87     -38.293 -36.392  38.666  1.00 32.07           C  
+ATOM   4708  C   GLU F  87     -37.386 -35.769  39.783  1.00 31.31           C  
+ATOM   4709  O   GLU F  87     -37.775 -35.737  40.963  1.00 31.06           O  
+ATOM   4710  CB  GLU F  87     -39.301 -37.469  39.194  1.00 34.26           C  
+ATOM   4711  CG  GLU F  87     -40.488 -37.685  38.222  1.00 36.49           C  
+ATOM   4712  CD  GLU F  87     -41.264 -38.985  38.429  1.00 43.41           C  
+ATOM   4713  OE1 GLU F  87     -41.535 -39.329  39.604  1.00 45.51           O  
+ATOM   4714  OE2 GLU F  87     -41.603 -39.681  37.416  1.00 46.11           O  
+ATOM   4715  N   LEU F  88     -36.238 -35.189  39.365  1.00 28.52           N  
+ATOM   4716  CA  LEU F  88     -35.287 -34.468  40.232  1.00 27.43           C  
+ATOM   4717  C   LEU F  88     -35.528 -32.932  40.288  1.00 27.65           C  
+ATOM   4718  O   LEU F  88     -35.079 -32.275  41.213  1.00 27.62           O  
+ATOM   4719  CB  LEU F  88     -33.868 -34.730  39.721  1.00 27.52           C  
+ATOM   4720  CG  LEU F  88     -33.456 -36.204  39.697  1.00 29.61           C  
+ATOM   4721  CD1 LEU F  88     -32.224 -36.431  38.866  1.00 32.31           C  
+ATOM   4722  CD2 LEU F  88     -33.251 -36.623  41.093  1.00 29.33           C  
+ATOM   4723  N   LEU F  89     -36.258 -32.402  39.312  1.00 25.93           N  
+ATOM   4724  CA  LEU F  89     -36.596 -30.981  39.222  1.00 25.79           C  
+ATOM   4725  C   LEU F  89     -37.986 -30.860  38.608  1.00 26.45           C  
+ATOM   4726  O   LEU F  89     -38.292 -31.478  37.586  1.00 27.08           O  
+ATOM   4727  CB  LEU F  89     -35.565 -30.295  38.321  1.00 24.64           C  
+ATOM   4728  CG  LEU F  89     -35.661 -28.822  37.984  1.00 22.65           C  
+ATOM   4729  CD1 LEU F  89     -35.558 -27.953  39.254  1.00 22.11           C  
+ATOM   4730  CD2 LEU F  89     -34.521 -28.486  37.015  1.00 24.56           C  
+ATOM   4731  N   GLN F  90     -38.844 -30.064  39.226  1.00 27.22           N  
+ATOM   4732  CA  GLN F  90     -40.134 -29.738  38.622  1.00 28.50           C  
+ATOM   4733  C   GLN F  90     -39.953 -28.943  37.355  1.00 27.48           C  
+ATOM   4734  O   GLN F  90     -39.157 -28.017  37.359  1.00 25.07           O  
+ATOM   4735  CB  GLN F  90     -40.879 -28.843  39.596  1.00 31.15           C  
+ATOM   4736  CG  GLN F  90     -42.345 -28.886  39.606  1.00 36.05           C  
+ATOM   4737  CD  GLN F  90     -42.879 -28.524  41.010  1.00 38.76           C  
+ATOM   4738  OE1 GLN F  90     -43.662 -27.580  41.165  1.00 44.58           O  
+ATOM   4739  NE2 GLN F  90     -42.381 -29.224  42.029  1.00 41.56           N  
+ATOM   4740  N   ASN F  91     -40.750 -29.236  36.320  1.00 26.21           N  
+ATOM   4741  CA  ASN F  91     -40.673 -28.547  35.062  1.00 27.85           C  
+ATOM   4742  C   ASN F  91     -41.538 -27.249  35.057  1.00 28.84           C  
+ATOM   4743  O   ASN F  91     -42.522 -27.113  34.250  1.00 29.01           O  
+ATOM   4744  CB  ASN F  91     -41.142 -29.456  33.939  1.00 29.16           C  
+ATOM   4745  CG  ASN F  91     -40.777 -28.938  32.583  1.00 33.24           C  
+ATOM   4746  OD1 ASN F  91     -39.922 -28.057  32.455  1.00 35.76           O  
+ATOM   4747  ND2 ASN F  91     -41.361 -29.531  31.548  1.00 36.89           N  
+ATOM   4748  N   THR F  92     -41.222 -26.331  35.956  1.00 25.26           N  
+ATOM   4749  CA  THR F  92     -41.929 -25.025  35.939  1.00 24.74           C  
+ATOM   4750  C   THR F  92     -40.855 -23.950  35.967  1.00 23.42           C  
+ATOM   4751  O   THR F  92     -39.796 -24.188  36.489  1.00 22.16           O  
+ATOM   4752  CB  THR F  92     -42.792 -24.827  37.156  1.00 24.48           C  
+ATOM   4753  OG1 THR F  92     -41.957 -24.800  38.298  1.00 23.42           O  
+ATOM   4754  CG2 THR F  92     -43.815 -26.009  37.381  1.00 25.76           C  
+ATOM   4755  N   PRO F  93     -41.162 -22.777  35.465  1.00 22.97           N  
+ATOM   4756  CA  PRO F  93     -40.149 -21.726  35.428  1.00 22.88           C  
+ATOM   4757  C   PRO F  93     -39.701 -21.292  36.788  1.00 22.81           C  
+ATOM   4758  O   PRO F  93     -38.526 -20.938  36.951  1.00 21.48           O  
+ATOM   4759  CB  PRO F  93     -40.774 -20.620  34.621  1.00 22.67           C  
+ATOM   4760  CG  PRO F  93     -42.212 -20.932  34.405  1.00 24.50           C  
+ATOM   4761  CD  PRO F  93     -42.414 -22.396  34.798  1.00 23.36           C  
+ATOM   4762  N   GLU F  94     -40.600 -21.334  37.756  1.00 20.20           N  
+ATOM   4763  CA  GLU F  94     -40.215 -20.912  39.091  1.00 20.80           C  
+ATOM   4764  C   GLU F  94     -39.185 -21.861  39.741  1.00 19.71           C  
+ATOM   4765  O   GLU F  94     -38.236 -21.426  40.408  1.00 19.09           O  
+ATOM   4766  CB  GLU F  94     -41.465 -20.818  39.954  1.00 21.84           C  
+ATOM   4767  CG  GLU F  94     -42.473 -19.750  39.452  1.00 23.78           C  
+ATOM   4768  CD  GLU F  94     -43.421 -20.225  38.333  1.00 27.51           C  
+ATOM   4769  OE1 GLU F  94     -43.349 -21.399  37.896  1.00 22.65           O  
+ATOM   4770  OE2 GLU F  94     -44.281 -19.419  37.889  1.00 33.86           O  
+ATOM   4771  N   GLU F  95     -39.386 -23.170  39.545  1.00 18.47           N  
+ATOM   4772  CA  GLU F  95     -38.527 -24.171  40.136  1.00 19.71           C  
+ATOM   4773  C   GLU F  95     -37.189 -24.279  39.392  1.00 16.64           C  
+ATOM   4774  O   GLU F  95     -36.125 -24.443  40.031  1.00 16.26           O  
+ATOM   4775  CB  GLU F  95     -39.229 -25.534  40.223  1.00 20.32           C  
+ATOM   4776  CG  GLU F  95     -40.255 -25.592  41.350  1.00 25.12           C  
+ATOM   4777  CD  GLU F  95     -39.599 -25.371  42.704  1.00 35.74           C  
+ATOM   4778  OE1 GLU F  95     -38.586 -26.047  42.989  1.00 42.19           O  
+ATOM   4779  OE2 GLU F  95     -40.081 -24.535  43.479  1.00 41.06           O  
+ATOM   4780  N   ILE F  96     -37.230 -24.167  38.095  1.00 16.48           N  
+ATOM   4781  CA  ILE F  96     -35.988 -24.119  37.316  1.00 16.84           C  
+ATOM   4782  C   ILE F  96     -35.184 -22.883  37.704  1.00 18.26           C  
+ATOM   4783  O   ILE F  96     -33.978 -22.952  37.883  1.00 16.85           O  
+ATOM   4784  CB  ILE F  96     -36.293 -24.130  35.791  1.00 18.08           C  
+ATOM   4785  CG1 ILE F  96     -36.944 -25.470  35.367  1.00 19.73           C  
+ATOM   4786  CG2 ILE F  96     -35.031 -23.899  34.992  1.00 17.36           C  
+ATOM   4787  CD1 ILE F  96     -37.441 -25.423  33.904  1.00 20.69           C  
+ATOM   4788  N   ALA F  97     -35.850 -21.721  37.861  1.00 17.90           N  
+ATOM   4789  CA  ALA F  97     -35.157 -20.520  38.330  1.00 17.91           C  
+ATOM   4790  C   ALA F  97     -34.490 -20.687  39.684  1.00 18.18           C  
+ATOM   4791  O   ALA F  97     -33.322 -20.318  39.862  1.00 18.44           O  
+ATOM   4792  CB  ALA F  97     -36.059 -19.305  38.352  1.00 19.06           C  
+ATOM   4793  N   ARG F  98     -35.196 -21.256  40.663  1.00 19.73           N  
+ATOM   4794  CA  ARG F  98     -34.569 -21.522  41.945  1.00 20.59           C  
+ATOM   4795  C   ARG F  98     -33.324 -22.391  41.863  1.00 20.09           C  
+ATOM   4796  O   ARG F  98     -32.345 -22.135  42.568  1.00 19.15           O  
+ATOM   4797  CB  ARG F  98     -35.541 -22.189  42.953  1.00 22.01           C  
+ATOM   4798  CG  ARG F  98     -36.461 -21.236  43.533  1.00 28.05           C  
+ATOM   4799  CD  ARG F  98     -37.512 -21.867  44.497  1.00 31.80           C  
+ATOM   4800  NE  ARG F  98     -38.448 -20.767  44.782  1.00 38.48           N  
+ATOM   4801  CZ  ARG F  98     -38.223 -19.786  45.647  1.00 40.34           C  
+ATOM   4802  NH1 ARG F  98     -37.100 -19.753  46.387  1.00 43.96           N  
+ATOM   4803  NH2 ARG F  98     -39.134 -18.850  45.804  1.00 42.33           N  
+ATOM   4804  N   PHE F  99     -33.400 -23.407  41.026  1.00 20.38           N  
+ATOM   4805  CA  PHE F  99     -32.307 -24.372  40.765  1.00 21.09           C  
+ATOM   4806  C   PHE F  99     -31.085 -23.648  40.222  1.00 18.89           C  
+ATOM   4807  O   PHE F  99     -29.953 -23.888  40.693  1.00 15.92           O  
+ATOM   4808  CB  PHE F  99     -32.831 -25.463  39.788  1.00 21.72           C  
+ATOM   4809  CG  PHE F  99     -31.755 -26.373  39.232  1.00 23.97           C  
+ATOM   4810  CD1 PHE F  99     -31.284 -27.402  39.984  1.00 29.86           C  
+ATOM   4811  CD2 PHE F  99     -31.279 -26.189  37.980  1.00 25.10           C  
+ATOM   4812  CE1 PHE F  99     -30.345 -28.240  39.476  1.00 32.52           C  
+ATOM   4813  CE2 PHE F  99     -30.305 -27.044  37.481  1.00 33.59           C  
+ATOM   4814  CZ  PHE F  99     -29.866 -28.035  38.225  1.00 31.08           C  
+ATOM   4815  N   LEU F 100     -31.310 -22.699  39.289  1.00 17.43           N  
+ATOM   4816  CA  LEU F 100     -30.255 -21.942  38.672  1.00 20.31           C  
+ATOM   4817  C   LEU F 100     -29.672 -20.956  39.627  1.00 19.59           C  
+ATOM   4818  O   LEU F 100     -28.498 -20.771  39.649  1.00 19.37           O  
+ATOM   4819  CB  LEU F 100     -30.774 -21.217  37.413  1.00 18.72           C  
+ATOM   4820  CG  LEU F 100     -31.218 -22.165  36.275  1.00 19.71           C  
+ATOM   4821  CD1 LEU F 100     -31.797 -21.367  35.172  1.00 23.80           C  
+ATOM   4822  CD2 LEU F 100     -30.139 -23.055  35.697  1.00 24.39           C  
+ATOM   4823  N   TYR F 101     -30.520 -20.386  40.468  1.00 19.06           N  
+ATOM   4824  CA  TYR F 101     -30.121 -19.341  41.401  1.00 19.95           C  
+ATOM   4825  C   TYR F 101     -29.234 -19.956  42.495  1.00 20.65           C  
+ATOM   4826  O   TYR F 101     -28.217 -19.385  42.924  1.00 19.53           O  
+ATOM   4827  CB  TYR F 101     -31.349 -18.579  41.971  1.00 19.79           C  
+ATOM   4828  CG  TYR F 101     -31.011 -17.485  42.911  1.00 19.89           C  
+ATOM   4829  CD1 TYR F 101     -30.736 -16.216  42.445  1.00 24.00           C  
+ATOM   4830  CD2 TYR F 101     -30.994 -17.703  44.296  1.00 20.88           C  
+ATOM   4831  CE1 TYR F 101     -30.419 -15.196  43.296  1.00 22.37           C  
+ATOM   4832  CE2 TYR F 101     -30.675 -16.684  45.159  1.00 26.09           C  
+ATOM   4833  CZ  TYR F 101     -30.364 -15.427  44.633  1.00 24.31           C  
+ATOM   4834  OH  TYR F 101     -30.047 -14.405  45.467  1.00 29.12           O  
+ATOM   4835  N   LYS F 102     -29.608 -21.144  42.938  1.00 21.52           N  
+ATOM   4836  CA  LYS F 102     -28.803 -21.875  43.901  1.00 22.58           C  
+ATOM   4837  C   LYS F 102     -27.487 -22.291  43.272  1.00 23.55           C  
+ATOM   4838  O   LYS F 102     -26.424 -22.168  43.900  1.00 24.58           O  
+ATOM   4839  CB  LYS F 102     -29.567 -23.092  44.368  1.00 25.11           C  
+ATOM   4840  CG  LYS F 102     -30.652 -22.750  45.369  1.00 31.45           C  
+ATOM   4841  CD  LYS F 102     -31.147 -23.980  46.187  1.00 35.50           C  
+ATOM   4842  CE  LYS F 102     -32.113 -23.524  47.315  1.00 40.52           C  
+ATOM   4843  NZ  LYS F 102     -31.376 -22.973  48.572  1.00 42.00           N  
+ATOM   4844  N   GLY F 103     -27.541 -22.734  42.014  1.00 22.22           N  
+ATOM   4845  CA  GLY F 103     -26.315 -22.905  41.242  1.00 22.98           C  
+ATOM   4846  C   GLY F 103     -25.303 -23.949  41.709  1.00 22.44           C  
+ATOM   4847  O   GLY F 103     -24.088 -23.864  41.366  1.00 22.86           O  
+ATOM   4848  N   GLU F 104     -25.793 -24.946  42.455  1.00 22.24           N  
+ATOM   4849  CA  GLU F 104     -24.921 -25.906  43.125  1.00 22.85           C  
+ATOM   4850  C   GLU F 104     -24.235 -26.801  42.062  1.00 22.01           C  
+ATOM   4851  O   GLU F 104     -24.902 -27.512  41.321  1.00 21.96           O  
+ATOM   4852  CB  GLU F 104     -25.766 -26.774  44.053  1.00 24.16           C  
+ATOM   4853  CG  GLU F 104     -24.971 -27.923  44.646  1.00 27.15           C  
+ATOM   4854  CD  GLU F 104     -25.798 -28.806  45.559  1.00 30.87           C  
+ATOM   4855  OE1 GLU F 104     -25.364 -29.965  45.730  1.00 40.36           O  
+ATOM   4856  OE2 GLU F 104     -26.798 -28.339  46.130  1.00 35.11           O  
+ATOM   4857  N   GLY F 105     -22.926 -26.674  41.930  1.00 22.32           N  
+ATOM   4858  CA  GLY F 105     -22.130 -27.467  40.980  1.00 22.81           C  
+ATOM   4859  C   GLY F 105     -22.417 -27.083  39.526  1.00 23.01           C  
+ATOM   4860  O   GLY F 105     -22.195 -27.856  38.587  1.00 21.21           O  
+ATOM   4861  N   LEU F 106     -23.000 -25.891  39.344  1.00 21.60           N  
+ATOM   4862  CA  LEU F 106     -23.364 -25.414  38.008  1.00 22.16           C  
+ATOM   4863  C   LEU F 106     -22.380 -24.354  37.503  1.00 23.10           C  
+ATOM   4864  O   LEU F 106     -21.931 -23.446  38.220  1.00 25.62           O  
+ATOM   4865  CB  LEU F 106     -24.770 -24.876  37.957  1.00 20.93           C  
+ATOM   4866  CG  LEU F 106     -25.958 -25.709  38.408  1.00 22.41           C  
+ATOM   4867  CD1 LEU F 106     -27.226 -25.059  38.045  1.00 21.56           C  
+ATOM   4868  CD2 LEU F 106     -25.915 -27.149  37.856  1.00 21.13           C  
+ATOM   4869  N   ASN F 107     -22.021 -24.510  36.270  1.00 21.45           N  
+ATOM   4870  CA  ASN F 107     -21.183 -23.533  35.565  1.00 23.04           C  
+ATOM   4871  C   ASN F 107     -22.015 -22.300  35.195  1.00 20.56           C  
+ATOM   4872  O   ASN F 107     -23.073 -22.406  34.546  1.00 18.77           O  
+ATOM   4873  CB  ASN F 107     -20.634 -24.174  34.344  1.00 23.11           C  
+ATOM   4874  CG  ASN F 107     -19.535 -25.222  34.666  1.00 30.16           C  
+ATOM   4875  OD1 ASN F 107     -19.070 -25.384  35.853  1.00 34.92           O  
+ATOM   4876  ND2 ASN F 107     -19.090 -25.906  33.628  1.00 34.66           N  
+ATOM   4877  N   LYS F 108     -21.573 -21.164  35.726  1.00 19.68           N  
+ATOM   4878  CA  LYS F 108     -22.185 -19.872  35.419  1.00 19.37           C  
+ATOM   4879  C   LYS F 108     -22.289 -19.497  33.967  1.00 17.39           C  
+ATOM   4880  O   LYS F 108     -23.229 -18.828  33.603  1.00 16.64           O  
+ATOM   4881  CB  LYS F 108     -21.532 -18.821  36.263  1.00 20.37           C  
+ATOM   4882  CG  LYS F 108     -22.025 -19.048  37.718  1.00 24.40           C  
+ATOM   4883  CD  LYS F 108     -21.608 -18.042  38.630  1.00 25.43           C  
+ATOM   4884  CE  LYS F 108     -22.309 -18.215  40.056  1.00 25.83           C  
+ATOM   4885  NZ  LYS F 108     -21.578 -17.272  40.995  1.00 22.50           N  
+ATOM   4886  N   THR F 109     -21.384 -19.992  33.129  1.00 18.62           N  
+ATOM   4887  CA  THR F 109     -21.523 -19.916  31.711  1.00 18.76           C  
+ATOM   4888  C   THR F 109     -22.736 -20.610  31.192  1.00 18.81           C  
+ATOM   4889  O   THR F 109     -23.499 -20.053  30.406  1.00 18.97           O  
+ATOM   4890  CB ATHR F 109     -20.273 -20.682  31.107  0.50 18.66           C  
+ATOM   4891  CB BTHR F 109     -20.225 -20.266  30.960  0.50 18.96           C  
+ATOM   4892  OG1ATHR F 109     -19.981 -21.880  31.893  0.50 14.64           O  
+ATOM   4893  OG1BTHR F 109     -19.259 -19.243  31.222  0.50 17.76           O  
+ATOM   4894  CG2ATHR F 109     -19.088 -19.799  31.223  0.50 21.12           C  
+ATOM   4895  CG2BTHR F 109     -20.449 -20.090  29.512  0.50 19.50           C  
+ATOM   4896  N   ALA F 110     -22.932 -21.827  31.641  1.00 19.27           N  
+ATOM   4897  CA  ALA F 110     -24.091 -22.615  31.247  1.00 18.96           C  
+ATOM   4898  C   ALA F 110     -25.408 -21.982  31.771  1.00 18.00           C  
+ATOM   4899  O   ALA F 110     -26.398 -21.893  31.033  1.00 17.46           O  
+ATOM   4900  CB  ALA F 110     -23.935 -24.070  31.782  1.00 19.29           C  
+ATOM   4901  N   ILE F 111     -25.403 -21.471  32.996  1.00 18.32           N  
+ATOM   4902  CA  ILE F 111     -26.586 -20.781  33.511  1.00 17.44           C  
+ATOM   4903  C   ILE F 111     -26.947 -19.551  32.633  1.00 17.50           C  
+ATOM   4904  O   ILE F 111     -28.073 -19.370  32.190  1.00 16.57           O  
+ATOM   4905  CB  ILE F 111     -26.330 -20.322  34.930  1.00 16.31           C  
+ATOM   4906  CG1 ILE F 111     -26.134 -21.507  35.870  1.00 14.91           C  
+ATOM   4907  CG2 ILE F 111     -27.509 -19.489  35.482  1.00 18.20           C  
+ATOM   4908  CD1 ILE F 111     -25.828 -21.043  37.261  1.00 17.37           C  
+ATOM   4909  N   GLY F 112     -25.961 -18.720  32.365  1.00 18.16           N  
+ATOM   4910  CA  GLY F 112     -26.135 -17.574  31.477  1.00 18.93           C  
+ATOM   4911  C   GLY F 112     -26.607 -17.940  30.085  1.00 20.65           C  
+ATOM   4912  O   GLY F 112     -27.459 -17.247  29.510  1.00 19.52           O  
+ATOM   4913  N   ASP F 113     -26.059 -19.019  29.507  1.00 19.25           N  
+ATOM   4914  CA  ASP F 113     -26.474 -19.400  28.210  1.00 20.50           C  
+ATOM   4915  C   ASP F 113     -27.976 -19.799  28.232  1.00 22.22           C  
+ATOM   4916  O   ASP F 113     -28.715 -19.418  27.340  1.00 21.00           O  
+ATOM   4917  CB  ASP F 113     -25.666 -20.566  27.665  1.00 22.74           C  
+ATOM   4918  CG  ASP F 113     -24.235 -20.192  27.327  1.00 27.37           C  
+ATOM   4919  OD1 ASP F 113     -23.838 -18.990  27.266  1.00 28.17           O  
+ATOM   4920  OD2 ASP F 113     -23.398 -21.082  27.159  1.00 29.31           O  
+ATOM   4921  N   TYR F 114     -28.368 -20.571  29.243  1.00 19.24           N  
+ATOM   4922  CA  TYR F 114     -29.776 -21.009  29.377  1.00 19.05           C  
+ATOM   4923  C   TYR F 114     -30.678 -19.793  29.532  1.00 17.63           C  
+ATOM   4924  O   TYR F 114     -31.694 -19.701  28.874  1.00 20.48           O  
+ATOM   4925  CB  TYR F 114     -29.939 -21.906  30.599  1.00 19.74           C  
+ATOM   4926  CG  TYR F 114     -31.309 -22.528  30.741  1.00 19.69           C  
+ATOM   4927  CD1 TYR F 114     -31.655 -23.658  29.987  1.00 23.42           C  
+ATOM   4928  CD2 TYR F 114     -32.293 -21.938  31.491  1.00 21.74           C  
+ATOM   4929  CE1 TYR F 114     -32.883 -24.284  30.138  1.00 22.44           C  
+ATOM   4930  CE2 TYR F 114     -33.552 -22.511  31.582  1.00 23.14           C  
+ATOM   4931  CZ  TYR F 114     -33.841 -23.686  30.899  1.00 24.09           C  
+ATOM   4932  OH  TYR F 114     -35.086 -24.235  31.003  1.00 23.48           O  
+ATOM   4933  N   LEU F 115     -30.313 -18.856  30.381  1.00 17.78           N  
+ATOM   4934  CA  LEU F 115     -31.146 -17.692  30.696  1.00 18.26           C  
+ATOM   4935  C   LEU F 115     -31.301 -16.796  29.471  1.00 20.60           C  
+ATOM   4936  O   LEU F 115     -32.215 -15.964  29.418  1.00 20.98           O  
+ATOM   4937  CB  LEU F 115     -30.534 -16.911  31.846  1.00 16.98           C  
+ATOM   4938  CG  LEU F 115     -30.704 -17.543  33.296  1.00 18.29           C  
+ATOM   4939  CD1 LEU F 115     -29.955 -16.702  34.249  1.00 20.25           C  
+ATOM   4940  CD2 LEU F 115     -32.128 -17.623  33.726  1.00 22.52           C  
+ATOM   4941  N   GLY F 116     -30.345 -16.891  28.555  1.00 21.79           N  
+ATOM   4942  CA  GLY F 116     -30.324 -16.042  27.377  1.00 21.95           C  
+ATOM   4943  C   GLY F 116     -31.098 -16.573  26.180  1.00 22.35           C  
+ATOM   4944  O   GLY F 116     -31.148 -15.883  25.155  1.00 23.33           O  
+ATOM   4945  N   GLU F 117     -31.733 -17.725  26.270  1.00 22.50           N  
+ATOM   4946  CA  GLU F 117     -32.401 -18.321  25.108  1.00 26.21           C  
+ATOM   4947  C   GLU F 117     -33.750 -17.691  24.930  1.00 28.20           C  
+ATOM   4948  O   GLU F 117     -34.368 -17.222  25.916  1.00 23.75           O  
+ATOM   4949  CB  GLU F 117     -32.603 -19.826  25.318  1.00 28.09           C  
+ATOM   4950  CG  GLU F 117     -31.319 -20.609  25.495  1.00 31.34           C  
+ATOM   4951  CD  GLU F 117     -30.430 -20.676  24.243  1.00 39.03           C  
+ATOM   4952  OE1 GLU F 117     -30.757 -20.127  23.167  1.00 45.67           O  
+ATOM   4953  OE2 GLU F 117     -29.362 -21.280  24.346  1.00 46.99           O  
+ATOM   4954  N   ARG F 118     -34.240 -17.670  23.679  1.00 31.41           N  
+ATOM   4955  CA  ARG F 118     -35.528 -17.030  23.401  1.00 34.19           C  
+ATOM   4956  C   ARG F 118     -36.738 -17.918  23.548  1.00 34.49           C  
+ATOM   4957  O   ARG F 118     -37.841 -17.407  23.404  1.00 35.17           O  
+ATOM   4958  CB  ARG F 118     -35.566 -16.468  21.987  1.00 35.83           C  
+ATOM   4959  CG  ARG F 118     -35.115 -15.062  21.871  1.00 40.35           C  
+ATOM   4960  CD  ARG F 118     -34.145 -14.921  20.806  1.00 45.66           C  
+ATOM   4961  NE  ARG F 118     -34.323 -13.724  20.020  1.00 52.83           N  
+ATOM   4962  CZ  ARG F 118     -33.689 -13.543  18.887  1.00 54.35           C  
+ATOM   4963  NH1 ARG F 118     -32.859 -14.495  18.440  1.00 53.19           N  
+ATOM   4964  NH2 ARG F 118     -33.884 -12.429  18.205  1.00 56.03           N  
+ATOM   4965  N   GLU F 119     -36.610 -19.201  23.864  1.00 33.71           N  
+ATOM   4966  CA  GLU F 119     -37.826 -20.008  23.981  1.00 34.14           C  
+ATOM   4967  C   GLU F 119     -38.683 -19.495  25.126  1.00 32.37           C  
+ATOM   4968  O   GLU F 119     -38.147 -18.909  26.101  1.00 28.20           O  
+ATOM   4969  CB  GLU F 119     -37.540 -21.495  24.157  1.00 35.43           C  
+ATOM   4970  CG  GLU F 119     -36.344 -22.026  23.369  1.00 43.04           C  
+ATOM   4971  CD  GLU F 119     -36.429 -21.770  21.887  1.00 50.84           C  
+ATOM   4972  OE1 GLU F 119     -37.562 -21.548  21.362  1.00 55.13           O  
+ATOM   4973  OE2 GLU F 119     -35.351 -21.801  21.237  1.00 55.69           O  
+ATOM   4974  N   GLU F 120     -40.004 -19.738  24.997  1.00 30.22           N  
+ATOM   4975  CA  GLU F 120     -41.009 -19.401  25.993  1.00 30.49           C  
+ATOM   4976  C   GLU F 120     -40.612 -19.739  27.451  1.00 27.45           C  
+ATOM   4977  O   GLU F 120     -40.717 -18.883  28.355  1.00 24.34           O  
+ATOM   4978  CB  GLU F 120     -42.348 -20.124  25.669  1.00 32.11           C  
+ATOM   4979  CG  GLU F 120     -43.434 -20.040  26.722  1.00 37.41           C  
+ATOM   4980  CD  GLU F 120     -44.824 -20.409  26.163  1.00 43.15           C  
+ATOM   4981  OE1 GLU F 120     -45.155 -19.964  25.041  1.00 48.52           O  
+ATOM   4982  OE2 GLU F 120     -45.570 -21.178  26.823  1.00 47.88           O  
+ATOM   4983  N   LEU F 121     -40.177 -20.972  27.663  1.00 24.06           N  
+ATOM   4984  CA  LEU F 121     -39.886 -21.413  29.019  1.00 24.07           C  
+ATOM   4985  C   LEU F 121     -38.690 -20.573  29.549  1.00 22.60           C  
+ATOM   4986  O   LEU F 121     -38.747 -20.142  30.666  1.00 21.75           O  
+ATOM   4987  CB  LEU F 121     -39.500 -22.866  29.092  1.00 24.81           C  
+ATOM   4988  CG  LEU F 121     -38.995 -23.360  30.455  1.00 25.44           C  
+ATOM   4989  CD1 LEU F 121     -40.057 -23.084  31.511  1.00 24.28           C  
+ATOM   4990  CD2 LEU F 121     -38.726 -24.836  30.331  1.00 26.36           C  
+ATOM   4991  N   ASN F 122     -37.666 -20.368  28.715  1.00 20.79           N  
+ATOM   4992  CA  ASN F 122     -36.427 -19.717  29.148  1.00 20.48           C  
+ATOM   4993  C   ASN F 122     -36.755 -18.272  29.496  1.00 21.05           C  
+ATOM   4994  O   ASN F 122     -36.214 -17.777  30.446  1.00 18.02           O  
+ATOM   4995  CB  ASN F 122     -35.320 -19.811  28.084  1.00 21.21           C  
+ATOM   4996  CG  ASN F 122     -34.926 -21.234  27.750  1.00 22.55           C  
+ATOM   4997  OD1 ASN F 122     -33.786 -21.686  28.014  1.00 26.01           O  
+ATOM   4998  ND2 ASN F 122     -35.840 -21.950  27.194  1.00 21.71           N  
+ATOM   4999  N   LEU F 123     -37.680 -17.619  28.769  1.00 19.65           N  
+ATOM   5000  CA  LEU F 123     -38.093 -16.257  29.110  1.00 20.79           C  
+ATOM   5001  C   LEU F 123     -38.768 -16.191  30.482  1.00 19.91           C  
+ATOM   5002  O   LEU F 123     -38.546 -15.257  31.237  1.00 17.79           O  
+ATOM   5003  CB  LEU F 123     -39.080 -15.679  28.080  1.00 22.79           C  
+ATOM   5004  CG  LEU F 123     -38.569 -15.633  26.614  1.00 25.59           C  
+ATOM   5005  CD1 LEU F 123     -39.731 -15.035  25.741  1.00 31.67           C  
+ATOM   5006  CD2 LEU F 123     -37.340 -14.851  26.436  1.00 29.57           C  
+ATOM   5007  N   ALA F 124     -39.558 -17.198  30.786  1.00 18.75           N  
+ATOM   5008  CA  ALA F 124     -40.287 -17.268  32.067  1.00 18.20           C  
+ATOM   5009  C   ALA F 124     -39.331 -17.598  33.196  1.00 17.57           C  
+ATOM   5010  O   ALA F 124     -39.458 -17.072  34.300  1.00 16.77           O  
+ATOM   5011  CB  ALA F 124     -41.455 -18.257  31.988  1.00 19.20           C  
+ATOM   5012  N   VAL F 125     -38.290 -18.374  32.863  1.00 16.88           N  
+ATOM   5013  CA  VAL F 125     -37.248 -18.702  33.841  1.00 16.98           C  
+ATOM   5014  C   VAL F 125     -36.449 -17.448  34.130  1.00 16.00           C  
+ATOM   5015  O   VAL F 125     -36.175 -17.152  35.297  1.00 18.24           O  
+ATOM   5016  CB  VAL F 125     -36.309 -19.834  33.387  1.00 15.34           C  
+ATOM   5017  CG1 VAL F 125     -35.174 -20.016  34.389  1.00 16.68           C  
+ATOM   5018  CG2 VAL F 125     -37.091 -21.149  33.280  1.00 19.26           C  
+ATOM   5019  N   LEU F 126     -36.084 -16.705  33.096  1.00 16.64           N  
+ATOM   5020  CA  LEU F 126     -35.336 -15.436  33.285  1.00 16.16           C  
+ATOM   5021  C   LEU F 126     -36.133 -14.522  34.233  1.00 15.21           C  
+ATOM   5022  O   LEU F 126     -35.585 -13.926  35.176  1.00 14.26           O  
+ATOM   5023  CB  LEU F 126     -35.051 -14.755  31.935  1.00 17.61           C  
+ATOM   5024  CG  LEU F 126     -34.501 -13.339  32.014  1.00 19.49           C  
+ATOM   5025  CD1 LEU F 126     -33.092 -13.432  32.762  1.00 20.57           C  
+ATOM   5026  CD2 LEU F 126     -34.320 -12.693  30.643  1.00 21.31           C  
+ATOM   5027  N   HIS F 127     -37.423 -14.352  33.969  1.00 16.20           N  
+ATOM   5028  CA  HIS F 127     -38.205 -13.469  34.833  1.00 17.22           C  
+ATOM   5029  C   HIS F 127     -38.201 -13.940  36.302  1.00 16.69           C  
+ATOM   5030  O   HIS F 127     -38.048 -13.132  37.232  1.00 15.02           O  
+ATOM   5031  CB  HIS F 127     -39.657 -13.416  34.410  1.00 18.78           C  
+ATOM   5032  CG  HIS F 127     -40.504 -12.489  35.240  1.00 18.47           C  
+ATOM   5033  ND1 HIS F 127     -40.937 -11.280  34.762  1.00 21.12           N  
+ATOM   5034  CD2 HIS F 127     -40.946 -12.569  36.535  1.00 19.35           C  
+ATOM   5035  CE1 HIS F 127     -41.667 -10.679  35.685  1.00 27.14           C  
+ATOM   5036  NE2 HIS F 127     -41.659 -11.419  36.782  1.00 23.53           N  
+ATOM   5037  N   ALA F 128     -38.410 -15.250  36.505  1.00 17.31           N  
+ATOM   5038  CA  ALA F 128     -38.487 -15.795  37.834  1.00 17.13           C  
+ATOM   5039  C   ALA F 128     -37.127 -15.699  38.512  1.00 16.87           C  
+ATOM   5040  O   ALA F 128     -37.060 -15.464  39.718  1.00 16.23           O  
+ATOM   5041  CB  ALA F 128     -39.002 -17.192  37.811  1.00 18.93           C  
+ATOM   5042  N   PHE F 129     -36.045 -15.853  37.705  1.00 18.07           N  
+ATOM   5043  CA  PHE F 129     -34.658 -15.771  38.215  1.00 15.76           C  
+ATOM   5044  C   PHE F 129     -34.311 -14.370  38.705  1.00 16.49           C  
+ATOM   5045  O   PHE F 129     -33.806 -14.155  39.846  1.00 16.09           O  
+ATOM   5046  CB  PHE F 129     -33.698 -16.255  37.147  1.00 16.34           C  
+ATOM   5047  CG  PHE F 129     -32.268 -16.203  37.522  1.00 16.32           C  
+ATOM   5048  CD1 PHE F 129     -31.633 -17.365  37.954  1.00 17.05           C  
+ATOM   5049  CD2 PHE F 129     -31.492 -15.100  37.262  1.00 17.09           C  
+ATOM   5050  CE1 PHE F 129     -30.307 -17.414  38.217  1.00 16.01           C  
+ATOM   5051  CE2 PHE F 129     -30.131 -15.097  37.591  1.00 18.88           C  
+ATOM   5052  CZ  PHE F 129     -29.520 -16.303  38.047  1.00 18.09           C  
+ATOM   5053  N   VAL F 130     -34.710 -13.384  37.928  1.00 14.92           N  
+ATOM   5054  CA  VAL F 130     -34.565 -12.013  38.380  1.00 16.11           C  
+ATOM   5055  C   VAL F 130     -35.372 -11.686  39.665  1.00 16.32           C  
+ATOM   5056  O   VAL F 130     -34.907 -10.955  40.513  1.00 16.99           O  
+ATOM   5057  CB  VAL F 130     -34.992 -11.034  37.254  1.00 16.06           C  
+ATOM   5058  CG1 VAL F 130     -34.968  -9.693  37.707  1.00 21.92           C  
+ATOM   5059  CG2 VAL F 130     -34.065 -11.220  36.051  1.00 20.82           C  
+ATOM   5060  N   ASP F 131     -36.562 -12.223  39.796  1.00 18.38           N  
+ATOM   5061  CA  ASP F 131     -37.358 -12.012  41.013  1.00 17.08           C  
+ATOM   5062  C   ASP F 131     -36.748 -12.618  42.274  1.00 18.66           C  
+ATOM   5063  O   ASP F 131     -37.159 -12.247  43.365  1.00 15.20           O  
+ATOM   5064  CB  ASP F 131     -38.711 -12.696  40.848  1.00 17.74           C  
+ATOM   5065  CG  ASP F 131     -39.708 -11.871  40.064  1.00 16.82           C  
+ATOM   5066  OD1 ASP F 131     -39.491 -10.673  39.769  1.00 17.82           O  
+ATOM   5067  OD2 ASP F 131     -40.850 -12.356  39.905  1.00 21.07           O  
+ATOM   5068  N   LEU F 132     -35.833 -13.589  42.132  1.00 17.07           N  
+ATOM   5069  CA  LEU F 132     -35.116 -14.169  43.298  1.00 18.38           C  
+ATOM   5070  C   LEU F 132     -33.998 -13.246  43.827  1.00 18.78           C  
+ATOM   5071  O   LEU F 132     -33.518 -13.402  44.937  1.00 18.59           O  
+ATOM   5072  CB  LEU F 132     -34.549 -15.544  42.900  1.00 17.71           C  
+ATOM   5073  CG  LEU F 132     -35.611 -16.610  42.624  1.00 20.89           C  
+ATOM   5074  CD1 LEU F 132     -35.039 -17.897  42.014  1.00 23.24           C  
+ATOM   5075  CD2 LEU F 132     -36.377 -16.951  43.918  1.00 24.66           C  
+ATOM   5076  N   HIS F 133     -33.599 -12.263  43.047  1.00 19.15           N  
+ATOM   5077  CA  HIS F 133     -32.629 -11.308  43.469  1.00 18.52           C  
+ATOM   5078  C   HIS F 133     -33.304 -10.229  44.318  1.00 20.25           C  
+ATOM   5079  O   HIS F 133     -34.355  -9.692  43.994  1.00 20.16           O  
+ATOM   5080  CB  HIS F 133     -31.971 -10.729  42.247  1.00 18.43           C  
+ATOM   5081  CG  HIS F 133     -30.791 -11.500  41.725  1.00 19.10           C  
+ATOM   5082  ND1 HIS F 133     -30.815 -12.247  40.586  1.00 24.15           N  
+ATOM   5083  CD2 HIS F 133     -29.554 -11.655  42.232  1.00 19.04           C  
+ATOM   5084  CE1 HIS F 133     -29.620 -12.772  40.368  1.00 18.24           C  
+ATOM   5085  NE2 HIS F 133     -28.860 -12.470  41.389  1.00 22.97           N  
+ATOM   5086  N   GLU F 134     -32.612  -9.777  45.324  1.00 22.25           N  
+ATOM   5087  CA  GLU F 134     -33.089  -8.670  46.144  1.00 24.14           C  
+ATOM   5088  C   GLU F 134     -32.108  -7.512  45.954  1.00 22.77           C  
+ATOM   5089  O   GLU F 134     -30.905  -7.655  46.162  1.00 23.85           O  
+ATOM   5090  CB  GLU F 134     -33.189  -9.174  47.595  1.00 27.09           C  
+ATOM   5091  CG  GLU F 134     -34.590  -9.139  48.217  1.00 34.85           C  
+ATOM   5092  CD  GLU F 134     -35.030  -7.753  48.600  1.00 38.68           C  
+ATOM   5093  OE1 GLU F 134     -34.888  -6.811  47.760  1.00 43.44           O  
+ATOM   5094  OE2 GLU F 134     -35.539  -7.609  49.744  1.00 44.85           O  
+ATOM   5095  N   PHE F 135     -32.612  -6.388  45.460  1.00 22.33           N  
+ATOM   5096  CA  PHE F 135     -31.793  -5.252  45.119  1.00 21.70           C  
+ATOM   5097  C   PHE F 135     -32.036  -4.053  46.079  1.00 23.64           C  
+ATOM   5098  O   PHE F 135     -31.493  -2.957  45.901  1.00 23.58           O  
+ATOM   5099  CB  PHE F 135     -31.961  -4.825  43.648  1.00 20.67           C  
+ATOM   5100  CG  PHE F 135     -31.511  -5.889  42.602  1.00 19.33           C  
+ATOM   5101  CD1 PHE F 135     -30.344  -6.593  42.734  1.00 19.88           C  
+ATOM   5102  CD2 PHE F 135     -32.302  -6.149  41.526  1.00 20.31           C  
+ATOM   5103  CE1 PHE F 135     -30.022  -7.598  41.820  1.00 22.76           C  
+ATOM   5104  CE2 PHE F 135     -31.971  -7.091  40.628  1.00 22.07           C  
+ATOM   5105  CZ  PHE F 135     -30.823  -7.804  40.759  1.00 19.10           C  
+ATOM   5106  N   THR F 136     -32.809  -4.251  47.129  1.00 25.80           N  
+ATOM   5107  CA  THR F 136     -33.085  -3.113  48.022  1.00 27.53           C  
+ATOM   5108  C   THR F 136     -31.835  -2.440  48.600  1.00 28.08           C  
+ATOM   5109  O   THR F 136     -30.912  -3.093  49.018  1.00 28.26           O  
+ATOM   5110  CB  THR F 136     -34.007  -3.563  49.143  1.00 28.02           C  
+ATOM   5111  OG1 THR F 136     -35.160  -4.132  48.557  1.00 31.13           O  
+ATOM   5112  CG2 THR F 136     -34.554  -2.382  49.941  1.00 28.64           C  
+ATOM   5113  N   ASP F 137     -31.868  -1.105  48.604  1.00 30.62           N  
+ATOM   5114  CA  ASP F 137     -30.813  -0.213  49.080  1.00 31.78           C  
+ATOM   5115  C   ASP F 137     -29.489  -0.321  48.382  1.00 31.18           C  
+ATOM   5116  O   ASP F 137     -28.482   0.089  48.945  1.00 30.83           O  
+ATOM   5117  CB  ASP F 137     -30.576  -0.354  50.590  1.00 33.56           C  
+ATOM   5118  CG  ASP F 137     -31.723   0.152  51.412  1.00 35.05           C  
+ATOM   5119  OD1 ASP F 137     -32.327   1.203  51.071  1.00 38.98           O  
+ATOM   5120  OD2 ASP F 137     -32.070  -0.467  52.441  1.00 40.45           O  
+ATOM   5121  N   LEU F 138     -29.482  -0.829  47.136  1.00 29.81           N  
+ATOM   5122  CA  LEU F 138     -28.291  -0.864  46.363  1.00 28.42           C  
+ATOM   5123  C   LEU F 138     -28.379   0.239  45.309  1.00 28.42           C  
+ATOM   5124  O   LEU F 138     -29.451   0.494  44.752  1.00 28.82           O  
+ATOM   5125  CB  LEU F 138     -28.167  -2.241  45.687  1.00 27.75           C  
+ATOM   5126  CG  LEU F 138     -28.041  -3.446  46.586  1.00 30.27           C  
+ATOM   5127  CD1 LEU F 138     -27.887  -4.759  45.754  1.00 29.32           C  
+ATOM   5128  CD2 LEU F 138     -26.863  -3.289  47.613  1.00 32.52           C  
+ATOM   5129  N   ASN F 139     -27.246   0.872  44.994  1.00 26.59           N  
+ATOM   5130  CA  ASN F 139     -27.189   1.739  43.848  1.00 25.83           C  
+ATOM   5131  C   ASN F 139     -27.124   0.813  42.615  1.00 24.67           C  
+ATOM   5132  O   ASN F 139     -26.967  -0.427  42.756  1.00 22.56           O  
+ATOM   5133  CB  ASN F 139     -26.010   2.771  43.911  1.00 26.23           C  
+ATOM   5134  CG  ASN F 139     -24.600   2.114  43.792  1.00 27.96           C  
+ATOM   5135  OD1 ASN F 139     -24.381   1.255  42.935  1.00 28.73           O  
+ATOM   5136  ND2 ASN F 139     -23.623   2.614  44.574  1.00 29.09           N  
+ATOM   5137  N   LEU F 140     -27.267   1.398  41.448  1.00 21.93           N  
+ATOM   5138  CA  LEU F 140     -27.407   0.623  40.246  1.00 22.91           C  
+ATOM   5139  C   LEU F 140     -26.249  -0.301  39.940  1.00 22.76           C  
+ATOM   5140  O   LEU F 140     -26.476  -1.392  39.496  1.00 21.99           O  
+ATOM   5141  CB  LEU F 140     -27.564   1.536  39.042  1.00 22.89           C  
+ATOM   5142  CG  LEU F 140     -28.025   0.854  37.798  1.00 22.81           C  
+ATOM   5143  CD1 LEU F 140     -29.484   0.399  37.914  1.00 24.86           C  
+ATOM   5144  CD2 LEU F 140     -27.892   1.848  36.697  1.00 24.79           C  
+ATOM   5145  N   VAL F 141     -25.024   0.175  40.113  1.00 22.80           N  
+ATOM   5146  CA  VAL F 141     -23.873  -0.616  39.861  1.00 22.87           C  
+ATOM   5147  C   VAL F 141     -23.743  -1.716  40.870  1.00 21.95           C  
+ATOM   5148  O   VAL F 141     -23.396  -2.832  40.490  1.00 19.74           O  
+ATOM   5149  CB  VAL F 141     -22.562   0.192  39.702  1.00 24.32           C  
+ATOM   5150  CG1 VAL F 141     -21.392  -0.767  39.630  1.00 22.66           C  
+ATOM   5151  CG2 VAL F 141     -22.570   0.905  38.412  1.00 28.35           C  
+ATOM   5152  N   GLN F 142     -24.081  -1.465  42.116  1.00 21.76           N  
+ATOM   5153  CA  GLN F 142     -23.982  -2.524  43.115  1.00 22.66           C  
+ATOM   5154  C   GLN F 142     -25.002  -3.641  42.784  1.00 21.70           C  
+ATOM   5155  O   GLN F 142     -24.749  -4.844  42.896  1.00 19.81           O  
+ATOM   5156  CB  GLN F 142     -24.255  -1.940  44.511  1.00 23.78           C  
+ATOM   5157  CG  GLN F 142     -23.136  -1.071  45.116  1.00 24.47           C  
+ATOM   5158  CD  GLN F 142     -23.566  -0.317  46.412  1.00 29.54           C  
+ATOM   5159  OE1 GLN F 142     -24.764  -0.040  46.649  1.00 26.67           O  
+ATOM   5160  NE2 GLN F 142     -22.578   0.021  47.227  1.00 32.39           N  
+ATOM   5161  N   ALA F 143     -26.169  -3.223  42.336  1.00 18.72           N  
+ATOM   5162  CA  ALA F 143     -27.200  -4.188  42.002  1.00 19.28           C  
+ATOM   5163  C   ALA F 143     -26.793  -4.981  40.757  1.00 20.07           C  
+ATOM   5164  O   ALA F 143     -26.977  -6.198  40.726  1.00 19.00           O  
+ATOM   5165  CB  ALA F 143     -28.462  -3.521  41.765  1.00 17.83           C  
+ATOM   5166  N   LEU F 144     -26.234  -4.289  39.769  1.00 19.05           N  
+ATOM   5167  CA  LEU F 144     -25.700  -5.008  38.606  1.00 19.10           C  
+ATOM   5168  C   LEU F 144     -24.595  -5.934  38.939  1.00 18.40           C  
+ATOM   5169  O   LEU F 144     -24.572  -7.029  38.407  1.00 19.15           O  
+ATOM   5170  CB  LEU F 144     -25.291  -4.063  37.465  1.00 21.00           C  
+ATOM   5171  CG  LEU F 144     -26.368  -3.423  36.624  1.00 23.22           C  
+ATOM   5172  CD1 LEU F 144     -25.769  -2.269  35.829  1.00 23.89           C  
+ATOM   5173  CD2 LEU F 144     -26.937  -4.465  35.695  1.00 23.31           C  
+ATOM   5174  N   ARG F 145     -23.695  -5.604  39.886  1.00 16.89           N  
+ATOM   5175  CA  ARG F 145     -22.671  -6.526  40.199  1.00 17.27           C  
+ATOM   5176  C   ARG F 145     -23.272  -7.777  40.844  1.00 17.47           C  
+ATOM   5177  O   ARG F 145     -22.809  -8.885  40.576  1.00 19.02           O  
+ATOM   5178  CB  ARG F 145     -21.594  -5.909  41.092  1.00 17.40           C  
+ATOM   5179  CG  ARG F 145     -20.766  -4.763  40.468  1.00 16.80           C  
+ATOM   5180  CD  ARG F 145     -19.668  -4.328  41.426  1.00 18.70           C  
+ATOM   5181  NE  ARG F 145     -19.058  -3.085  41.043  1.00 18.79           N  
+ATOM   5182  CZ  ARG F 145     -18.151  -2.963  40.121  1.00 18.24           C  
+ATOM   5183  NH1 ARG F 145     -17.714  -4.002  39.429  1.00 20.88           N  
+ATOM   5184  NH2 ARG F 145     -17.683  -1.792  39.871  1.00 19.64           N  
+ATOM   5185  N   GLN F 146     -24.243  -7.602  41.733  1.00 17.51           N  
+ATOM   5186  CA  GLN F 146     -24.882  -8.769  42.357  1.00 17.79           C  
+ATOM   5187  C   GLN F 146     -25.530  -9.655  41.306  1.00 17.41           C  
+ATOM   5188  O   GLN F 146     -25.337 -10.910  41.266  1.00 18.01           O  
+ATOM   5189  CB  GLN F 146     -25.939  -8.299  43.363  1.00 17.85           C  
+ATOM   5190  CG  GLN F 146     -26.575  -9.498  44.061  1.00 21.29           C  
+ATOM   5191  CD  GLN F 146     -27.768  -9.119  44.929  1.00 25.64           C  
+ATOM   5192  OE1 GLN F 146     -27.580  -8.342  45.878  1.00 25.07           O  
+ATOM   5193  NE2 GLN F 146     -28.998  -9.575  44.546  1.00 23.27           N  
+ATOM   5194  N   PHE F 147     -26.264  -9.023  40.399  1.00 16.12           N  
+ATOM   5195  CA  PHE F 147     -26.968  -9.756  39.342  1.00 16.57           C  
+ATOM   5196  C   PHE F 147     -25.994 -10.523  38.474  1.00 17.49           C  
+ATOM   5197  O   PHE F 147     -26.206 -11.722  38.166  1.00 17.25           O  
+ATOM   5198  CB  PHE F 147     -27.824  -8.731  38.541  1.00 15.49           C  
+ATOM   5199  CG  PHE F 147     -28.738  -9.330  37.513  1.00 19.06           C  
+ATOM   5200  CD1 PHE F 147     -29.615 -10.326  37.817  1.00 18.03           C  
+ATOM   5201  CD2 PHE F 147     -28.671  -8.891  36.175  1.00 18.48           C  
+ATOM   5202  CE1 PHE F 147     -30.409 -10.931  36.824  1.00 17.15           C  
+ATOM   5203  CE2 PHE F 147     -29.534  -9.425  35.215  1.00 19.42           C  
+ATOM   5204  CZ  PHE F 147     -30.387 -10.415  35.527  1.00 18.31           C  
+ATOM   5205  N   LEU F 148     -24.976  -9.823  37.983  1.00 17.62           N  
+ATOM   5206  CA  LEU F 148     -23.959 -10.427  37.102  1.00 17.68           C  
+ATOM   5207  C   LEU F 148     -22.992 -11.373  37.734  1.00 19.46           C  
+ATOM   5208  O   LEU F 148     -22.229 -11.973  37.060  1.00 19.22           O  
+ATOM   5209  CB  LEU F 148     -23.260  -9.355  36.262  1.00 17.06           C  
+ATOM   5210  CG  LEU F 148     -24.233  -8.530  35.502  1.00 18.87           C  
+ATOM   5211  CD1 LEU F 148     -23.431  -7.403  34.789  1.00 19.66           C  
+ATOM   5212  CD2 LEU F 148     -25.093  -9.273  34.529  1.00 21.48           C  
+ATOM   5213  N   TRP F 149     -23.057 -11.550  39.053  1.00 18.82           N  
+ATOM   5214  CA  TRP F 149     -22.295 -12.565  39.745  1.00 20.24           C  
+ATOM   5215  C   TRP F 149     -23.045 -13.903  39.654  1.00 18.44           C  
+ATOM   5216  O   TRP F 149     -22.443 -14.938  39.817  1.00 19.08           O  
+ATOM   5217  CB  TRP F 149     -22.127 -12.174  41.235  1.00 20.66           C  
+ATOM   5218  CG  TRP F 149     -21.263 -13.113  42.022  1.00 22.48           C  
+ATOM   5219  CD1 TRP F 149     -21.639 -14.000  42.968  1.00 27.84           C  
+ATOM   5220  CD2 TRP F 149     -19.850 -13.298  41.834  1.00 27.80           C  
+ATOM   5221  NE1 TRP F 149     -20.536 -14.714  43.423  1.00 26.55           N  
+ATOM   5222  CE2 TRP F 149     -19.426 -14.285  42.756  1.00 30.67           C  
+ATOM   5223  CE3 TRP F 149     -18.904 -12.683  41.029  1.00 26.31           C  
+ATOM   5224  CZ2 TRP F 149     -18.104 -14.698  42.852  1.00 30.81           C  
+ATOM   5225  CZ3 TRP F 149     -17.599 -13.079  41.124  1.00 31.48           C  
+ATOM   5226  CH2 TRP F 149     -17.206 -14.071  42.038  1.00 31.41           C  
+ATOM   5227  N   SER F 150     -24.360 -13.886  39.402  1.00 17.18           N  
+ATOM   5228  CA  SER F 150     -25.163 -15.113  39.507  1.00 16.74           C  
+ATOM   5229  C   SER F 150     -25.173 -15.932  38.234  1.00 15.27           C  
+ATOM   5230  O   SER F 150     -25.564 -17.121  38.229  1.00 16.89           O  
+ATOM   5231  CB  SER F 150     -26.556 -14.763  40.073  1.00 18.56           C  
+ATOM   5232  OG  SER F 150     -27.327 -14.162  39.087  1.00 22.47           O  
+ATOM   5233  N   PHE F 151     -24.717 -15.324  37.108  1.00 16.62           N  
+ATOM   5234  CA  PHE F 151     -24.567 -16.024  35.821  1.00 15.87           C  
+ATOM   5235  C   PHE F 151     -23.563 -15.231  34.966  1.00 15.56           C  
+ATOM   5236  O   PHE F 151     -23.331 -14.074  35.256  1.00 19.37           O  
+ATOM   5237  CB  PHE F 151     -25.958 -16.094  35.133  1.00 15.27           C  
+ATOM   5238  CG  PHE F 151     -26.484 -14.765  34.694  1.00 16.19           C  
+ATOM   5239  CD1 PHE F 151     -26.365 -14.369  33.358  1.00 18.21           C  
+ATOM   5240  CD2 PHE F 151     -27.127 -13.889  35.583  1.00 17.64           C  
+ATOM   5241  CE1 PHE F 151     -26.848 -13.195  32.958  1.00 19.57           C  
+ATOM   5242  CE2 PHE F 151     -27.560 -12.694  35.187  1.00 20.44           C  
+ATOM   5243  CZ  PHE F 151     -27.476 -12.323  33.853  1.00 19.97           C  
+ATOM   5244  N   ARG F 152     -22.973 -15.847  33.983  1.00 17.05           N  
+ATOM   5245  CA  ARG F 152     -22.008 -15.165  33.116  1.00 17.12           C  
+ATOM   5246  C   ARG F 152     -22.879 -14.569  31.998  1.00 16.86           C  
+ATOM   5247  O   ARG F 152     -23.534 -15.265  31.212  1.00 16.42           O  
+ATOM   5248  CB  ARG F 152     -20.943 -16.108  32.540  1.00 18.27           C  
+ATOM   5249  CG  ARG F 152     -19.840 -15.263  31.729  1.00 20.65           C  
+ATOM   5250  CD  ARG F 152     -19.665 -15.712  30.254  1.00 33.26           C  
+ATOM   5251  NE  ARG F 152     -20.984 -15.941  29.898  1.00 44.00           N  
+ATOM   5252  CZ  ARG F 152     -21.523 -16.902  29.169  1.00 37.18           C  
+ATOM   5253  NH1 ARG F 152     -20.826 -17.731  28.400  1.00 38.73           N  
+ATOM   5254  NH2 ARG F 152     -22.856 -16.840  29.130  1.00 22.37           N  
+ATOM   5255  N   LEU F 153     -22.806 -13.260  31.868  1.00 17.20           N  
+ATOM   5256  CA  LEU F 153     -23.630 -12.562  30.889  1.00 15.75           C  
+ATOM   5257  C   LEU F 153     -23.277 -13.005  29.493  1.00 16.22           C  
+ATOM   5258  O   LEU F 153     -22.125 -12.982  29.109  1.00 17.19           O  
+ATOM   5259  CB  LEU F 153     -23.326 -11.072  30.987  1.00 17.73           C  
+ATOM   5260  CG  LEU F 153     -24.234 -10.130  30.196  1.00 16.64           C  
+ATOM   5261  CD1 LEU F 153     -25.711 -10.043  30.659  1.00 17.65           C  
+ATOM   5262  CD2 LEU F 153     -23.594  -8.762  30.225  1.00 21.14           C  
+ATOM   5263  N   PRO F 154     -24.234 -13.376  28.668  1.00 16.60           N  
+ATOM   5264  CA  PRO F 154     -23.964 -13.639  27.261  1.00 17.88           C  
+ATOM   5265  C   PRO F 154     -23.542 -12.360  26.491  1.00 18.60           C  
+ATOM   5266  O   PRO F 154     -23.716 -11.245  26.998  1.00 19.98           O  
+ATOM   5267  CB  PRO F 154     -25.343 -14.069  26.719  1.00 21.03           C  
+ATOM   5268  CG  PRO F 154     -26.171 -14.263  27.861  1.00 19.09           C  
+ATOM   5269  CD  PRO F 154     -25.633 -13.601  29.010  1.00 19.09           C  
+ATOM   5270  N   GLY F 155     -22.927 -12.567  25.312  1.00 19.31           N  
+ATOM   5271  CA  GLY F 155     -22.290 -11.453  24.634  1.00 18.65           C  
+ATOM   5272  C   GLY F 155     -23.115 -10.832  23.499  1.00 17.50           C  
+ATOM   5273  O   GLY F 155     -22.710  -9.836  22.903  1.00 15.05           O  
+ATOM   5274  N   GLU F 156     -24.276 -11.398  23.217  1.00 17.40           N  
+ATOM   5275  CA  GLU F 156     -25.129 -10.975  22.078  1.00 17.16           C  
+ATOM   5276  C   GLU F 156     -26.060  -9.891  22.575  1.00 17.35           C  
+ATOM   5277  O   GLU F 156     -26.683  -9.998  23.644  1.00 16.18           O  
+ATOM   5278  CB  GLU F 156     -26.010 -12.152  21.610  1.00 19.19           C  
+ATOM   5279  CG  GLU F 156     -25.280 -13.256  20.889  1.00 23.21           C  
+ATOM   5280  CD  GLU F 156     -24.470 -14.184  21.815  1.00 32.78           C  
+ATOM   5281  OE1 GLU F 156     -24.763 -14.403  23.034  1.00 27.61           O  
+ATOM   5282  OE2 GLU F 156     -23.472 -14.720  21.305  1.00 38.21           O  
+ATOM   5283  N   ALA F 157     -26.146  -8.815  21.824  1.00 16.32           N  
+ATOM   5284  CA  ALA F 157     -26.969  -7.663  22.250  1.00 17.28           C  
+ATOM   5285  C   ALA F 157     -28.463  -7.970  22.533  1.00 18.08           C  
+ATOM   5286  O   ALA F 157     -29.023  -7.482  23.506  1.00 18.80           O  
+ATOM   5287  CB  ALA F 157     -26.814  -6.516  21.259  1.00 17.15           C  
+ATOM   5288  N   GLN F 158     -29.076  -8.827  21.754  1.00 17.94           N  
+ATOM   5289  CA  GLN F 158     -30.513  -9.156  21.974  1.00 18.92           C  
+ATOM   5290  C   GLN F 158     -30.714  -9.786  23.349  1.00 18.59           C  
+ATOM   5291  O   GLN F 158     -31.766  -9.575  24.030  1.00 19.83           O  
+ATOM   5292  CB  GLN F 158     -31.077 -10.045  20.845  1.00 18.38           C  
+ATOM   5293  CG  GLN F 158     -30.431 -11.392  20.594  1.00 24.10           C  
+ATOM   5294  CD  GLN F 158     -31.101 -12.582  21.384  1.00 27.78           C  
+ATOM   5295  OE1 GLN F 158     -31.964 -12.357  22.234  1.00 29.34           O  
+ATOM   5296  NE2 GLN F 158     -30.729 -13.823  21.060  1.00 28.26           N  
+ATOM   5297  N   LYS F 159     -29.713 -10.539  23.795  1.00 17.00           N  
+ATOM   5298  CA  LYS F 159     -29.767 -11.237  25.088  1.00 17.18           C  
+ATOM   5299  C   LYS F 159     -29.534 -10.255  26.237  1.00 18.16           C  
+ATOM   5300  O   LYS F 159     -30.298 -10.207  27.214  1.00 17.07           O  
+ATOM   5301  CB  LYS F 159     -28.758 -12.386  25.155  1.00 17.07           C  
+ATOM   5302  CG  LYS F 159     -28.878 -13.495  24.115  1.00 19.49           C  
+ATOM   5303  CD  LYS F 159     -27.905 -14.589  24.247  1.00 18.65           C  
+ATOM   5304  CE  LYS F 159     -27.931 -15.551  23.001  1.00 23.85           C  
+ATOM   5305  NZ  LYS F 159     -26.940 -16.582  23.088  1.00 27.92           N  
+ATOM   5306  N   ILE F 160     -28.491  -9.435  26.090  1.00 17.26           N  
+ATOM   5307  CA  ILE F 160     -28.186  -8.374  27.042  1.00 15.75           C  
+ATOM   5308  C   ILE F 160     -29.317  -7.430  27.200  1.00 17.55           C  
+ATOM   5309  O   ILE F 160     -29.628  -7.016  28.301  1.00 17.96           O  
+ATOM   5310  CB  ILE F 160     -26.853  -7.681  26.668  1.00 16.02           C  
+ATOM   5311  CG1 ILE F 160     -25.776  -8.693  26.712  1.00 18.45           C  
+ATOM   5312  CG2 ILE F 160     -26.610  -6.485  27.554  1.00 15.10           C  
+ATOM   5313  CD1 ILE F 160     -24.470  -8.186  26.121  1.00 18.11           C  
+ATOM   5314  N   ASP F 161     -29.970  -7.067  26.095  1.00 18.57           N  
+ATOM   5315  CA  ASP F 161     -31.077  -6.137  26.142  1.00 19.30           C  
+ATOM   5316  C   ASP F 161     -32.229  -6.686  26.988  1.00 18.95           C  
+ATOM   5317  O   ASP F 161     -32.710  -5.974  27.861  1.00 19.12           O  
+ATOM   5318  CB  ASP F 161     -31.489  -5.850  24.740  1.00 19.75           C  
+ATOM   5319  CG  ASP F 161     -32.662  -4.853  24.658  1.00 27.43           C  
+ATOM   5320  OD1 ASP F 161     -32.448  -3.643  24.598  1.00 30.20           O  
+ATOM   5321  OD2 ASP F 161     -33.809  -5.228  24.717  1.00 28.70           O  
+ATOM   5322  N   ARG F 162     -32.617  -7.917  26.745  1.00 18.80           N  
+ATOM   5323  CA  ARG F 162     -33.708  -8.559  27.508  1.00 21.77           C  
+ATOM   5324  C   ARG F 162     -33.347  -8.735  28.952  1.00 20.57           C  
+ATOM   5325  O   ARG F 162     -34.168  -8.489  29.838  1.00 18.67           O  
+ATOM   5326  CB  ARG F 162     -34.029  -9.980  26.995  1.00 23.03           C  
+ATOM   5327  CG  ARG F 162     -35.147 -10.148  26.119  1.00 31.95           C  
+ATOM   5328  CD  ARG F 162     -35.643 -11.624  26.104  1.00 33.54           C  
+ATOM   5329  NE  ARG F 162     -34.547 -12.588  25.877  1.00 26.26           N  
+ATOM   5330  CZ  ARG F 162     -33.906 -12.659  24.739  1.00 28.83           C  
+ATOM   5331  NH1 ARG F 162     -34.230 -11.877  23.722  1.00 32.41           N  
+ATOM   5332  NH2 ARG F 162     -32.943 -13.524  24.568  1.00 26.85           N  
+ATOM   5333  N   MET F 163     -32.104  -9.112  29.197  1.00 17.39           N  
+ATOM   5334  CA  MET F 163     -31.628  -9.240  30.559  1.00 18.96           C  
+ATOM   5335  C   MET F 163     -31.609  -7.914  31.339  1.00 18.46           C  
+ATOM   5336  O   MET F 163     -31.973  -7.871  32.535  1.00 18.53           O  
+ATOM   5337  CB  MET F 163     -30.272  -9.912  30.651  1.00 18.93           C  
+ATOM   5338  CG  MET F 163     -30.390 -11.393  30.353  1.00 21.67           C  
+ATOM   5339  SD  MET F 163     -28.865 -12.188  29.883  1.00 21.20           S  
+ATOM   5340  CE  MET F 163     -29.243 -13.795  30.284  1.00 22.06           C  
+ATOM   5341  N   MET F 164     -31.233  -6.827  30.678  1.00 17.26           N  
+ATOM   5342  CA  MET F 164     -31.163  -5.541  31.355  1.00 17.24           C  
+ATOM   5343  C   MET F 164     -32.553  -4.978  31.519  1.00 18.45           C  
+ATOM   5344  O   MET F 164     -32.787  -4.255  32.473  1.00 18.05           O  
+ATOM   5345  CB  MET F 164     -30.279  -4.516  30.586  1.00 18.57           C  
+ATOM   5346  CG  MET F 164     -28.852  -4.819  30.603  1.00 19.81           C  
+ATOM   5347  SD  MET F 164     -28.148  -4.860  32.257  1.00 20.90           S  
+ATOM   5348  CE  MET F 164     -28.089  -6.645  32.509  1.00 20.78           C  
+ATOM   5349  N   GLU F 165     -33.481  -5.258  30.617  1.00 19.43           N  
+ATOM   5350  CA  GLU F 165     -34.813  -4.840  30.897  1.00 20.83           C  
+ATOM   5351  C   GLU F 165     -35.439  -5.576  32.089  1.00 19.86           C  
+ATOM   5352  O   GLU F 165     -36.120  -4.952  32.860  1.00 20.53           O  
+ATOM   5353  CB  GLU F 165     -35.755  -4.950  29.719  1.00 23.27           C  
+ATOM   5354  CG  GLU F 165     -36.954  -3.999  29.972  1.00 27.93           C  
+ATOM   5355  CD  GLU F 165     -37.835  -3.760  28.770  1.00 36.57           C  
+ATOM   5356  OE1 GLU F 165     -38.492  -2.690  28.746  1.00 40.10           O  
+ATOM   5357  OE2 GLU F 165     -37.882  -4.641  27.876  1.00 36.56           O  
+ATOM   5358  N   ALA F 166     -35.158  -6.850  32.260  1.00 18.21           N  
+ATOM   5359  CA  ALA F 166     -35.815  -7.637  33.339  1.00 17.32           C  
+ATOM   5360  C   ALA F 166     -35.166  -7.128  34.622  1.00 18.37           C  
+ATOM   5361  O   ALA F 166     -35.828  -6.900  35.583  1.00 17.41           O  
+ATOM   5362  CB  ALA F 166     -35.636  -9.083  33.054  1.00 18.09           C  
+ATOM   5363  N   PHE F 167     -33.844  -6.908  34.600  1.00 17.66           N  
+ATOM   5364  CA  PHE F 167     -33.111  -6.352  35.735  1.00 18.91           C  
+ATOM   5365  C   PHE F 167     -33.685  -5.015  36.152  1.00 19.54           C  
+ATOM   5366  O   PHE F 167     -33.967  -4.798  37.324  1.00 18.90           O  
+ATOM   5367  CB  PHE F 167     -31.596  -6.173  35.415  1.00 17.74           C  
+ATOM   5368  CG  PHE F 167     -30.865  -5.311  36.393  1.00 18.48           C  
+ATOM   5369  CD1 PHE F 167     -30.410  -5.843  37.568  1.00 18.01           C  
+ATOM   5370  CD2 PHE F 167     -30.668  -3.937  36.133  1.00 18.37           C  
+ATOM   5371  CE1 PHE F 167     -29.753  -5.060  38.481  1.00 18.08           C  
+ATOM   5372  CE2 PHE F 167     -30.012  -3.164  37.031  1.00 20.66           C  
+ATOM   5373  CZ  PHE F 167     -29.535  -3.718  38.201  1.00 20.55           C  
+ATOM   5374  N   ALA F 168     -33.943  -4.149  35.196  1.00 19.16           N  
+ATOM   5375  CA  ALA F 168     -34.298  -2.786  35.537  1.00 19.89           C  
+ATOM   5376  C   ALA F 168     -35.698  -2.748  36.213  1.00 20.24           C  
+ATOM   5377  O   ALA F 168     -35.928  -1.989  37.143  1.00 20.07           O  
+ATOM   5378  CB  ALA F 168     -34.339  -1.966  34.330  1.00 21.22           C  
+ATOM   5379  N   GLN F 169     -36.579  -3.569  35.733  1.00 20.44           N  
+ATOM   5380  CA  GLN F 169     -37.917  -3.730  36.349  1.00 22.70           C  
+ATOM   5381  C   GLN F 169     -37.837  -4.132  37.806  1.00 21.32           C  
+ATOM   5382  O   GLN F 169     -38.505  -3.545  38.656  1.00 20.35           O  
+ATOM   5383  CB  GLN F 169     -38.712  -4.746  35.566  1.00 22.39           C  
+ATOM   5384  CG  GLN F 169     -38.977  -4.184  34.188  1.00 28.54           C  
+ATOM   5385  CD  GLN F 169     -39.646  -5.130  33.305  1.00 37.38           C  
+ATOM   5386  OE1 GLN F 169     -39.425  -6.349  33.416  1.00 46.46           O  
+ATOM   5387  NE2 GLN F 169     -40.438  -4.606  32.369  1.00 39.95           N  
+ATOM   5388  N   ARG F 170     -36.984  -5.082  38.104  1.00 19.95           N  
+ATOM   5389  CA  ARG F 170     -36.770  -5.510  39.464  1.00 19.35           C  
+ATOM   5390  C   ARG F 170     -36.076  -4.453  40.282  1.00 18.84           C  
+ATOM   5391  O   ARG F 170     -36.498  -4.187  41.421  1.00 18.60           O  
+ATOM   5392  CB  ARG F 170     -35.969  -6.780  39.454  1.00 19.07           C  
+ATOM   5393  CG  ARG F 170     -35.704  -7.443  40.769  1.00 20.26           C  
+ATOM   5394  CD  ARG F 170     -36.954  -8.119  41.374  1.00 23.77           C  
+ATOM   5395  NE  ARG F 170     -36.597  -8.634  42.685  1.00 20.72           N  
+ATOM   5396  CZ  ARG F 170     -37.428  -8.787  43.683  1.00 25.39           C  
+ATOM   5397  NH1 ARG F 170     -38.702  -8.504  43.551  1.00 22.38           N  
+ATOM   5398  NH2 ARG F 170     -36.967  -9.223  44.849  1.00 21.89           N  
+ATOM   5399  N   TYR F 171     -35.045  -3.822  39.722  1.00 18.34           N  
+ATOM   5400  CA  TYR F 171     -34.278  -2.804  40.459  1.00 18.94           C  
+ATOM   5401  C   TYR F 171     -35.228  -1.690  40.891  1.00 20.04           C  
+ATOM   5402  O   TYR F 171     -35.128  -1.181  42.011  1.00 20.33           O  
+ATOM   5403  CB  TYR F 171     -33.088  -2.220  39.629  1.00 19.92           C  
+ATOM   5404  CG  TYR F 171     -32.385  -1.170  40.414  1.00 17.42           C  
+ATOM   5405  CD1 TYR F 171     -31.394  -1.512  41.296  1.00 22.84           C  
+ATOM   5406  CD2 TYR F 171     -32.764   0.172  40.347  1.00 18.26           C  
+ATOM   5407  CE1 TYR F 171     -30.788  -0.559  42.092  1.00 21.25           C  
+ATOM   5408  CE2 TYR F 171     -32.133   1.106  41.137  1.00 20.07           C  
+ATOM   5409  CZ  TYR F 171     -31.155   0.737  41.990  1.00 21.98           C  
+ATOM   5410  OH  TYR F 171     -30.591   1.634  42.858  1.00 23.62           O  
+ATOM   5411  N   CYS F 172     -36.092  -1.288  39.972  1.00 19.45           N  
+ATOM   5412  CA  CYS F 172     -37.052  -0.194  40.214  1.00 22.04           C  
+ATOM   5413  C   CYS F 172     -38.097  -0.549  41.264  1.00 22.10           C  
+ATOM   5414  O   CYS F 172     -38.409   0.285  42.124  1.00 21.25           O  
+ATOM   5415  CB  CYS F 172     -37.680   0.265  38.904  1.00 21.84           C  
+ATOM   5416  SG  CYS F 172     -36.504   1.285  37.959  1.00 25.44           S  
+ATOM   5417  N   LEU F 173     -38.501  -1.804  41.287  1.00 22.66           N  
+ATOM   5418  CA  LEU F 173     -39.458  -2.283  42.250  1.00 23.88           C  
+ATOM   5419  C   LEU F 173     -38.830  -2.319  43.643  1.00 24.28           C  
+ATOM   5420  O   LEU F 173     -39.499  -1.963  44.644  1.00 22.88           O  
+ATOM   5421  CB  LEU F 173     -40.025  -3.646  41.865  1.00 23.30           C  
+ATOM   5422  CG  LEU F 173     -41.129  -4.193  42.813  1.00 25.92           C  
+ATOM   5423  CD1 LEU F 173     -42.447  -3.357  42.793  1.00 28.94           C  
+ATOM   5424  CD2 LEU F 173     -41.390  -5.650  42.569  1.00 25.91           C  
+ATOM   5425  N   CYS F 174     -37.562  -2.670  43.688  1.00 23.32           N  
+ATOM   5426  CA  CYS F 174     -36.788  -2.742  44.925  1.00 25.90           C  
+ATOM   5427  C   CYS F 174     -36.371  -1.376  45.465  1.00 25.72           C  
+ATOM   5428  O   CYS F 174     -36.235  -1.192  46.679  1.00 25.81           O  
+ATOM   5429  CB  CYS F 174     -35.563  -3.643  44.767  1.00 25.12           C  
+ATOM   5430  SG  CYS F 174     -35.956  -5.395  44.570  1.00 28.76           S  
+ATOM   5431  N   ASN F 175     -36.251  -0.409  44.569  1.00 25.70           N  
+ATOM   5432  CA  ASN F 175     -35.756   0.910  44.900  1.00 26.55           C  
+ATOM   5433  C   ASN F 175     -36.665   1.999  44.322  1.00 27.04           C  
+ATOM   5434  O   ASN F 175     -36.256   2.711  43.404  1.00 26.67           O  
+ATOM   5435  CB  ASN F 175     -34.352   1.031  44.313  1.00 26.94           C  
+ATOM   5436  CG  ASN F 175     -33.372   0.143  44.976  1.00 27.21           C  
+ATOM   5437  OD1 ASN F 175     -32.991  -0.912  44.433  1.00 29.60           O  
+ATOM   5438  ND2 ASN F 175     -32.924   0.538  46.140  1.00 26.04           N  
+ATOM   5439  N   PRO F 176     -37.911   2.139  44.812  1.00 29.00           N  
+ATOM   5440  CA  PRO F 176     -38.817   3.112  44.216  1.00 30.15           C  
+ATOM   5441  C   PRO F 176     -38.251   4.544  44.358  1.00 31.08           C  
+ATOM   5442  O   PRO F 176     -37.504   4.853  45.300  1.00 31.51           O  
+ATOM   5443  CB  PRO F 176     -40.097   2.959  45.058  1.00 31.37           C  
+ATOM   5444  CG  PRO F 176     -39.627   2.263  46.297  1.00 31.21           C  
+ATOM   5445  CD  PRO F 176     -38.548   1.414  45.933  1.00 27.73           C  
+ATOM   5446  N   GLY F 177     -38.550   5.386  43.388  1.00 31.67           N  
+ATOM   5447  CA  GLY F 177     -38.117   6.773  43.454  1.00 32.06           C  
+ATOM   5448  C   GLY F 177     -36.670   7.041  43.073  1.00 31.80           C  
+ATOM   5449  O   GLY F 177     -36.290   8.200  43.016  1.00 31.77           O  
+ATOM   5450  N   VAL F 178     -35.838   6.028  42.802  1.00 31.08           N  
+ATOM   5451  CA  VAL F 178     -34.472   6.332  42.386  1.00 31.53           C  
+ATOM   5452  C   VAL F 178     -34.505   6.843  40.950  1.00 30.67           C  
+ATOM   5453  O   VAL F 178     -33.790   7.802  40.606  1.00 30.93           O  
+ATOM   5454  CB  VAL F 178     -33.493   5.106  42.564  1.00 32.08           C  
+ATOM   5455  CG1 VAL F 178     -32.068   5.417  42.028  1.00 33.90           C  
+ATOM   5456  CG2 VAL F 178     -33.438   4.692  44.033  1.00 32.44           C  
+ATOM   5457  N   PHE F 179     -35.356   6.212  40.143  1.00 29.65           N  
+ATOM   5458  CA  PHE F 179     -35.586   6.539  38.747  1.00 29.62           C  
+ATOM   5459  C   PHE F 179     -37.049   6.895  38.455  1.00 30.40           C  
+ATOM   5460  O   PHE F 179     -37.967   6.328  39.053  1.00 29.42           O  
+ATOM   5461  CB  PHE F 179     -35.170   5.359  37.878  1.00 30.91           C  
+ATOM   5462  CG  PHE F 179     -33.691   5.132  37.868  1.00 31.92           C  
+ATOM   5463  CD1 PHE F 179     -32.849   6.074  37.291  1.00 35.19           C  
+ATOM   5464  CD2 PHE F 179     -33.135   4.046  38.492  1.00 33.25           C  
+ATOM   5465  CE1 PHE F 179     -31.474   5.909  37.309  1.00 34.92           C  
+ATOM   5466  CE2 PHE F 179     -31.732   3.861  38.492  1.00 32.07           C  
+ATOM   5467  CZ  PHE F 179     -30.925   4.808  37.909  1.00 34.45           C  
+ATOM   5468  N   GLN F 180     -37.266   7.837  37.533  1.00 30.09           N  
+ATOM   5469  CA  GLN F 180     -38.616   8.275  37.176  1.00 31.30           C  
+ATOM   5470  C   GLN F 180     -39.363   7.282  36.309  1.00 30.21           C  
+ATOM   5471  O   GLN F 180     -40.581   7.250  36.291  1.00 28.28           O  
+ATOM   5472  CB  GLN F 180     -38.548   9.657  36.492  1.00 32.43           C  
+ATOM   5473  CG  GLN F 180     -38.036  10.714  37.425  1.00 37.65           C  
+ATOM   5474  CD  GLN F 180     -37.422  11.907  36.701  1.00 45.50           C  
+ATOM   5475  OE1 GLN F 180     -38.109  12.585  35.926  1.00 46.28           O  
+ATOM   5476  NE2 GLN F 180     -36.127  12.161  36.953  1.00 46.92           N  
+ATOM   5477  N   SER F 181     -38.625   6.426  35.612  1.00 28.52           N  
+ATOM   5478  CA  SER F 181     -39.250   5.379  34.818  1.00 28.07           C  
+ATOM   5479  C   SER F 181     -38.328   4.183  34.738  1.00 27.19           C  
+ATOM   5480  O   SER F 181     -37.060   4.336  34.814  1.00 24.13           O  
+ATOM   5481  CB  SER F 181     -39.561   5.872  33.405  1.00 28.98           C  
+ATOM   5482  OG  SER F 181     -38.383   6.123  32.662  1.00 29.73           O  
+ATOM   5483  N   THR F 182     -38.932   3.020  34.550  1.00 26.61           N  
+ATOM   5484  CA  THR F 182     -38.110   1.827  34.363  1.00 26.73           C  
+ATOM   5485  C   THR F 182     -37.310   1.926  33.065  1.00 25.52           C  
+ATOM   5486  O   THR F 182     -36.197   1.445  33.025  1.00 22.82           O  
+ATOM   5487  CB  THR F 182     -38.986   0.537  34.416  1.00 29.33           C  
+ATOM   5488  OG1 THR F 182     -39.964   0.547  33.357  1.00 32.60           O  
+ATOM   5489  CG2 THR F 182     -39.813   0.597  35.691  1.00 29.98           C  
+ATOM   5490  N   ASP F 183     -37.837   2.611  32.038  1.00 24.00           N  
+ATOM   5491  CA  ASP F 183     -37.103   2.745  30.774  1.00 23.63           C  
+ATOM   5492  C   ASP F 183     -35.769   3.448  30.957  1.00 22.90           C  
+ATOM   5493  O   ASP F 183     -34.775   3.083  30.329  1.00 20.77           O  
+ATOM   5494  CB  ASP F 183     -37.886   3.538  29.736  1.00 25.07           C  
+ATOM   5495  CG  ASP F 183     -38.914   2.689  28.964  1.00 28.67           C  
+ATOM   5496  OD1 ASP F 183     -39.030   1.436  29.126  1.00 33.74           O  
+ATOM   5497  OD2 ASP F 183     -39.678   3.213  28.154  1.00 33.11           O  
+ATOM   5498  N   THR F 184     -35.774   4.546  31.722  1.00 21.89           N  
+ATOM   5499  CA  THR F 184     -34.540   5.228  32.044  1.00 22.67           C  
+ATOM   5500  C   THR F 184     -33.528   4.269  32.719  1.00 21.27           C  
+ATOM   5501  O   THR F 184     -32.348   4.286  32.397  1.00 19.23           O  
+ATOM   5502  CB  THR F 184     -34.806   6.398  32.964  1.00 23.49           C  
+ATOM   5503  OG1 THR F 184     -35.633   7.348  32.281  1.00 24.93           O  
+ATOM   5504  CG2 THR F 184     -33.466   7.103  33.344  1.00 23.98           C  
+ATOM   5505  N   CYS F 185     -33.997   3.492  33.680  1.00 19.70           N  
+ATOM   5506  CA  CYS F 185     -33.184   2.513  34.375  1.00 20.35           C  
+ATOM   5507  C   CYS F 185     -32.652   1.468  33.433  1.00 18.59           C  
+ATOM   5508  O   CYS F 185     -31.484   1.123  33.471  1.00 18.59           O  
+ATOM   5509  CB  CYS F 185     -33.931   1.809  35.496  1.00 21.59           C  
+ATOM   5510  SG  CYS F 185     -32.953   0.665  36.471  1.00 24.19           S  
+ATOM   5511  N   TYR F 186     -33.503   0.928  32.616  1.00 17.07           N  
+ATOM   5512  CA  TYR F 186     -33.059  -0.023  31.602  1.00 18.73           C  
+ATOM   5513  C   TYR F 186     -32.003   0.520  30.620  1.00 18.21           C  
+ATOM   5514  O   TYR F 186     -30.982  -0.131  30.380  1.00 18.19           O  
+ATOM   5515  CB  TYR F 186     -34.292  -0.478  30.871  1.00 19.82           C  
+ATOM   5516  CG  TYR F 186     -34.143  -0.919  29.456  1.00 21.75           C  
+ATOM   5517  CD1 TYR F 186     -33.343  -1.972  29.077  1.00 22.09           C  
+ATOM   5518  CD2 TYR F 186     -34.932  -0.317  28.492  1.00 30.17           C  
+ATOM   5519  CE1 TYR F 186     -33.271  -2.371  27.735  1.00 24.79           C  
+ATOM   5520  CE2 TYR F 186     -34.885  -0.684  27.194  1.00 33.61           C  
+ATOM   5521  CZ  TYR F 186     -34.035  -1.690  26.798  1.00 32.47           C  
+ATOM   5522  OH  TYR F 186     -34.069  -1.985  25.467  1.00 34.07           O  
+ATOM   5523  N   VAL F 187     -32.216   1.707  30.076  1.00 17.53           N  
+ATOM   5524  CA  VAL F 187     -31.270   2.288  29.149  1.00 16.73           C  
+ATOM   5525  C   VAL F 187     -29.927   2.543  29.812  1.00 18.24           C  
+ATOM   5526  O   VAL F 187     -28.870   2.286  29.206  1.00 16.70           O  
+ATOM   5527  CB  VAL F 187     -31.871   3.511  28.426  1.00 17.69           C  
+ATOM   5528  CG1 VAL F 187     -30.851   4.242  27.610  1.00 19.46           C  
+ATOM   5529  CG2 VAL F 187     -33.060   3.023  27.543  1.00 19.55           C  
+ATOM   5530  N   LEU F 188     -29.974   3.079  31.027  1.00 17.02           N  
+ATOM   5531  CA  LEU F 188     -28.765   3.378  31.799  1.00 18.01           C  
+ATOM   5532  C   LEU F 188     -27.990   2.115  32.103  1.00 17.33           C  
+ATOM   5533  O   LEU F 188     -26.750   2.068  31.958  1.00 18.07           O  
+ATOM   5534  CB  LEU F 188     -29.135   4.136  33.081  1.00 16.78           C  
+ATOM   5535  CG  LEU F 188     -27.943   4.515  33.923  1.00 18.67           C  
+ATOM   5536  CD1 LEU F 188     -26.974   5.431  33.160  1.00 19.32           C  
+ATOM   5537  CD2 LEU F 188     -28.445   5.238  35.156  1.00 21.32           C  
+ATOM   5538  N   SER F 189     -28.725   1.066  32.477  1.00 17.71           N  
+ATOM   5539  CA  SER F 189     -28.114  -0.236  32.768  1.00 17.90           C  
+ATOM   5540  C   SER F 189     -27.424  -0.794  31.526  1.00 18.62           C  
+ATOM   5541  O   SER F 189     -26.306  -1.242  31.608  1.00 17.92           O  
+ATOM   5542  CB  SER F 189     -29.152  -1.250  33.338  1.00 19.62           C  
+ATOM   5543  OG  SER F 189     -29.683  -0.829  34.598  1.00 20.23           O  
+ATOM   5544  N   TYR F 190     -28.058  -0.720  30.376  1.00 16.81           N  
+ATOM   5545  CA  TYR F 190     -27.441  -1.163  29.152  1.00 17.55           C  
+ATOM   5546  C   TYR F 190     -26.211  -0.356  28.882  1.00 16.73           C  
+ATOM   5547  O   TYR F 190     -25.183  -0.863  28.424  1.00 16.31           O  
+ATOM   5548  CB  TYR F 190     -28.446  -0.947  27.991  1.00 16.89           C  
+ATOM   5549  CG  TYR F 190     -28.143  -1.656  26.708  1.00 18.56           C  
+ATOM   5550  CD1 TYR F 190     -28.623  -2.981  26.469  1.00 19.73           C  
+ATOM   5551  CD2 TYR F 190     -27.388  -1.053  25.736  1.00 19.28           C  
+ATOM   5552  CE1 TYR F 190     -28.363  -3.645  25.322  1.00 19.08           C  
+ATOM   5553  CE2 TYR F 190     -27.158  -1.729  24.534  1.00 17.59           C  
+ATOM   5554  CZ  TYR F 190     -27.639  -2.996  24.336  1.00 19.18           C  
+ATOM   5555  OH  TYR F 190     -27.375  -3.644  23.143  1.00 17.30           O  
+ATOM   5556  N   SER F 191     -26.275   0.938  29.175  1.00 17.19           N  
+ATOM   5557  CA  SER F 191     -25.132   1.807  28.964  1.00 16.16           C  
+ATOM   5558  C   SER F 191     -23.955   1.466  29.870  1.00 15.45           C  
+ATOM   5559  O   SER F 191     -22.784   1.572  29.451  1.00 15.28           O  
+ATOM   5560  CB  SER F 191     -25.509   3.312  29.102  1.00 15.33           C  
+ATOM   5561  OG  SER F 191     -25.320   3.685  30.442  1.00 22.99           O  
+ATOM   5562  N   VAL F 192     -24.238   0.977  31.058  1.00 14.34           N  
+ATOM   5563  CA  VAL F 192     -23.201   0.482  31.981  1.00 14.85           C  
+ATOM   5564  C   VAL F 192     -22.523  -0.762  31.463  1.00 14.95           C  
+ATOM   5565  O   VAL F 192     -21.296  -0.921  31.564  1.00 14.85           O  
+ATOM   5566  CB  VAL F 192     -23.777   0.303  33.358  1.00 16.84           C  
+ATOM   5567  CG1 VAL F 192     -22.867  -0.425  34.293  1.00 16.54           C  
+ATOM   5568  CG2 VAL F 192     -24.099   1.723  33.925  1.00 20.01           C  
+ATOM   5569  N   ILE F 193     -23.312  -1.676  30.897  1.00 15.35           N  
+ATOM   5570  CA  ILE F 193     -22.722  -2.845  30.234  1.00 14.04           C  
+ATOM   5571  C   ILE F 193     -21.860  -2.415  29.031  1.00 15.46           C  
+ATOM   5572  O   ILE F 193     -20.738  -2.911  28.878  1.00 14.94           O  
+ATOM   5573  CB  ILE F 193     -23.749  -3.871  29.742  1.00 14.06           C  
+ATOM   5574  CG1 ILE F 193     -24.766  -4.260  30.793  1.00 16.35           C  
+ATOM   5575  CG2 ILE F 193     -22.993  -5.066  29.201  1.00 14.45           C  
+ATOM   5576  CD1 ILE F 193     -24.190  -4.847  32.082  1.00 19.05           C  
+ATOM   5577  N   MET F 194     -22.319  -1.426  28.251  1.00 14.94           N  
+ATOM   5578  CA  MET F 194     -21.476  -0.854  27.217  1.00 14.10           C  
+ATOM   5579  C   MET F 194     -20.148  -0.287  27.746  1.00 15.82           C  
+ATOM   5580  O   MET F 194     -19.053  -0.542  27.181  1.00 16.73           O  
+ATOM   5581  CB  MET F 194     -22.280   0.209  26.404  1.00 13.79           C  
+ATOM   5582  CG  MET F 194     -23.348  -0.379  25.558  1.00 15.57           C  
+ATOM   5583  SD  MET F 194     -24.279   0.957  24.772  1.00 17.44           S  
+ATOM   5584  CE  MET F 194     -23.075   1.675  23.680  1.00 20.13           C  
+ATOM   5585  N   LEU F 195     -20.239   0.482  28.821  1.00 14.60           N  
+ATOM   5586  CA  LEU F 195     -19.104   1.028  29.486  1.00 14.21           C  
+ATOM   5587  C   LEU F 195     -18.104   0.005  29.967  1.00 14.45           C  
+ATOM   5588  O   LEU F 195     -16.922   0.153  29.705  1.00 15.16           O  
+ATOM   5589  CB  LEU F 195     -19.528   1.918  30.642  1.00 15.53           C  
+ATOM   5590  CG  LEU F 195     -18.371   2.695  31.337  1.00 17.21           C  
+ATOM   5591  CD1 LEU F 195     -17.876   3.744  30.374  1.00 18.50           C  
+ATOM   5592  CD2 LEU F 195     -18.924   3.285  32.575  1.00 17.05           C  
+ATOM   5593  N   ASN F 196     -18.581  -1.034  30.624  1.00 15.88           N  
+ATOM   5594  CA  ASN F 196     -17.689  -2.090  31.078  1.00 13.97           C  
+ATOM   5595  C   ASN F 196     -16.923  -2.730  29.908  1.00 15.13           C  
+ATOM   5596  O   ASN F 196     -15.715  -2.989  29.980  1.00 15.50           O  
+ATOM   5597  CB  ASN F 196     -18.384  -3.164  31.877  1.00 16.02           C  
+ATOM   5598  CG  ASN F 196     -17.363  -4.152  32.496  1.00 14.79           C  
+ATOM   5599  OD1 ASN F 196     -17.136  -5.354  32.035  1.00 18.96           O  
+ATOM   5600  ND2 ASN F 196     -16.752  -3.671  33.540  1.00 12.54           N  
+ATOM   5601  N   THR F 197     -17.634  -2.974  28.814  1.00 15.07           N  
+ATOM   5602  CA  THR F 197     -17.063  -3.556  27.663  1.00 15.04           C  
+ATOM   5603  C   THR F 197     -16.029  -2.623  27.039  1.00 15.81           C  
+ATOM   5604  O   THR F 197     -14.928  -3.057  26.684  1.00 17.48           O  
+ATOM   5605  CB  THR F 197     -18.184  -3.790  26.613  1.00 15.92           C  
+ATOM   5606  OG1 THR F 197     -19.225  -4.630  27.143  1.00 16.29           O  
+ATOM   5607  CG2 THR F 197     -17.638  -4.494  25.415  1.00 16.98           C  
+ATOM   5608  N   ASP F 198     -16.400  -1.345  26.878  1.00 16.93           N  
+ATOM   5609  CA  ASP F 198     -15.536  -0.328  26.239  1.00 15.64           C  
+ATOM   5610  C   ASP F 198     -14.249  -0.117  27.084  1.00 17.91           C  
+ATOM   5611  O   ASP F 198     -13.129  -0.211  26.512  1.00 18.34           O  
+ATOM   5612  CB  ASP F 198     -16.306   0.960  26.126  1.00 17.82           C  
+ATOM   5613  CG  ASP F 198     -15.565   2.074  25.370  1.00 23.47           C  
+ATOM   5614  OD1 ASP F 198     -14.575   2.667  25.923  1.00 23.38           O  
+ATOM   5615  OD2 ASP F 198     -15.953   2.431  24.236  1.00 25.31           O  
+ATOM   5616  N   LEU F 199     -14.430   0.093  28.406  1.00 15.90           N  
+ATOM   5617  CA  LEU F 199     -13.278   0.278  29.264  1.00 17.57           C  
+ATOM   5618  C   LEU F 199     -12.351  -0.896  29.469  1.00 17.54           C  
+ATOM   5619  O   LEU F 199     -11.105  -0.698  29.697  1.00 16.72           O  
+ATOM   5620  CB  LEU F 199     -13.720   0.782  30.619  1.00 17.55           C  
+ATOM   5621  CG  LEU F 199     -14.405   2.176  30.544  1.00 18.90           C  
+ATOM   5622  CD1 LEU F 199     -14.644   2.669  31.906  1.00 19.74           C  
+ATOM   5623  CD2 LEU F 199     -13.618   3.183  29.755  1.00 23.36           C  
+ATOM   5624  N   HIS F 200     -12.889  -2.120  29.409  1.00 16.92           N  
+ATOM   5625  CA  HIS F 200     -12.177  -3.288  29.865  1.00 18.18           C  
+ATOM   5626  C   HIS F 200     -11.958  -4.368  28.861  1.00 18.57           C  
+ATOM   5627  O   HIS F 200     -11.344  -5.364  29.198  1.00 17.65           O  
+ATOM   5628  CB  HIS F 200     -12.801  -3.797  31.168  1.00 17.55           C  
+ATOM   5629  CG  HIS F 200     -12.670  -2.797  32.243  1.00 19.18           C  
+ATOM   5630  ND1 HIS F 200     -13.715  -2.316  33.025  1.00 22.47           N  
+ATOM   5631  CD2 HIS F 200     -11.569  -2.116  32.614  1.00 14.84           C  
+ATOM   5632  CE1 HIS F 200     -13.225  -1.369  33.833  1.00 16.32           C  
+ATOM   5633  NE2 HIS F 200     -11.936  -1.243  33.602  1.00 24.04           N  
+ATOM   5634  N   ASN F 201     -12.468  -4.201  27.645  1.00 17.61           N  
+ATOM   5635  CA  ASN F 201     -12.089  -5.164  26.582  1.00 17.70           C  
+ATOM   5636  C   ASN F 201     -10.867  -4.624  25.867  1.00 17.78           C  
+ATOM   5637  O   ASN F 201     -10.869  -3.473  25.344  1.00 19.07           O  
+ATOM   5638  CB  ASN F 201     -13.302  -5.431  25.636  1.00 17.98           C  
+ATOM   5639  CG  ASN F 201     -13.037  -6.529  24.693  1.00 19.19           C  
+ATOM   5640  OD1 ASN F 201     -12.011  -6.471  23.991  1.00 24.34           O  
+ATOM   5641  ND2 ASN F 201     -13.902  -7.582  24.684  1.00 19.22           N  
+ATOM   5642  N   PRO F 202      -9.774  -5.378  25.848  1.00 19.70           N  
+ATOM   5643  CA  PRO F 202      -8.535  -4.852  25.250  1.00 21.94           C  
+ATOM   5644  C   PRO F 202      -8.572  -4.633  23.738  1.00 21.34           C  
+ATOM   5645  O   PRO F 202      -7.721  -3.945  23.187  1.00 19.33           O  
+ATOM   5646  CB  PRO F 202      -7.449  -5.858  25.683  1.00 21.57           C  
+ATOM   5647  CG  PRO F 202      -8.190  -7.035  26.253  1.00 26.50           C  
+ATOM   5648  CD  PRO F 202      -9.623  -6.754  26.324  1.00 22.92           C  
+ATOM   5649  N   ASN F 203      -9.631  -5.102  23.084  1.00 21.95           N  
+ATOM   5650  CA  ASN F 203      -9.810  -4.831  21.667  1.00 23.30           C  
+ATOM   5651  C   ASN F 203     -10.282  -3.442  21.405  1.00 23.91           C  
+ATOM   5652  O   ASN F 203     -10.249  -2.988  20.270  1.00 25.32           O  
+ATOM   5653  CB  ASN F 203     -10.807  -5.847  21.085  1.00 24.39           C  
+ATOM   5654  CG  ASN F 203     -10.237  -7.215  21.045  1.00 28.31           C  
+ATOM   5655  OD1 ASN F 203      -9.137  -7.403  20.577  1.00 33.74           O  
+ATOM   5656  ND2 ASN F 203     -10.946  -8.177  21.594  1.00 35.12           N  
+ATOM   5657  N   VAL F 204     -10.690  -2.712  22.455  1.00 21.26           N  
+ATOM   5658  CA  VAL F 204     -11.096  -1.360  22.278  1.00 20.68           C  
+ATOM   5659  C   VAL F 204      -9.981  -0.453  22.742  1.00 21.26           C  
+ATOM   5660  O   VAL F 204      -9.670  -0.444  23.935  1.00 20.15           O  
+ATOM   5661  CB  VAL F 204     -12.368  -1.051  23.133  1.00 19.98           C  
+ATOM   5662  CG1 VAL F 204     -12.746   0.344  22.982  1.00 21.62           C  
+ATOM   5663  CG2 VAL F 204     -13.522  -1.987  22.750  1.00 22.73           C  
+ATOM   5664  N   ARG F 205      -9.410   0.352  21.853  1.00 20.74           N  
+ATOM   5665  CA  ARG F 205      -8.311   1.243  22.263  1.00 23.96           C  
+ATOM   5666  C   ARG F 205      -8.639   2.667  22.685  1.00 24.29           C  
+ATOM   5667  O   ARG F 205      -8.003   3.242  23.595  1.00 22.60           O  
+ATOM   5668  CB  ARG F 205      -7.208   1.207  21.165  1.00 23.62           C  
+ATOM   5669  CG  ARG F 205      -6.481  -0.170  21.023  1.00 27.48           C  
+ATOM   5670  CD  ARG F 205      -5.603  -0.257  19.736  1.00 30.72           C  
+ATOM   5671  NE  ARG F 205      -5.062   1.012  19.716  1.00 35.64           N  
+ATOM   5672  CZ  ARG F 205      -5.004   1.897  18.765  1.00 33.87           C  
+ATOM   5673  NH1 ARG F 205      -5.328   1.701  17.496  1.00 35.68           N  
+ATOM   5674  NH2 ARG F 205      -4.519   3.034  19.154  1.00 31.85           N  
+ATOM   5675  N   ASP F 206      -9.639   3.261  22.072  1.00 25.36           N  
+ATOM   5676  CA  ASP F 206      -9.957   4.680  22.328  1.00 26.53           C  
+ATOM   5677  C   ASP F 206     -11.037   4.696  23.383  1.00 25.88           C  
+ATOM   5678  O   ASP F 206     -12.213   4.741  23.073  1.00 27.03           O  
+ATOM   5679  CB  ASP F 206     -10.424   5.271  20.982  1.00 28.71           C  
+ATOM   5680  CG  ASP F 206     -10.947   6.689  21.069  1.00 33.53           C  
+ATOM   5681  OD1 ASP F 206     -10.682   7.412  22.057  1.00 36.58           O  
+ATOM   5682  OD2 ASP F 206     -11.685   7.131  20.147  1.00 39.90           O  
+ATOM   5683  N   LYS F 207     -10.649   4.599  24.651  1.00 24.32           N  
+ATOM   5684  CA  LYS F 207     -11.622   4.235  25.669  1.00 23.77           C  
+ATOM   5685  C   LYS F 207     -12.475   5.442  26.046  1.00 23.99           C  
+ATOM   5686  O   LYS F 207     -11.995   6.568  26.038  1.00 22.49           O  
+ATOM   5687  CB  LYS F 207     -10.871   3.549  26.806  1.00 25.85           C  
+ATOM   5688  CG  LYS F 207     -10.586   2.045  26.300  1.00 26.04           C  
+ATOM   5689  CD  LYS F 207     -10.066   1.283  27.443  1.00 29.35           C  
+ATOM   5690  CE  LYS F 207      -9.427   0.045  27.044  1.00 20.18           C  
+ATOM   5691  NZ  LYS F 207     -10.411  -0.954  26.575  1.00 16.90           N  
+ATOM   5692  N   MET F 208     -13.718   5.204  26.388  1.00 22.29           N  
+ATOM   5693  CA  MET F 208     -14.663   6.239  26.690  1.00 25.23           C  
+ATOM   5694  C   MET F 208     -14.293   6.991  27.962  1.00 25.25           C  
+ATOM   5695  O   MET F 208     -13.985   6.368  28.988  1.00 26.01           O  
+ATOM   5696  CB  MET F 208     -16.018   5.537  26.866  1.00 26.92           C  
+ATOM   5697  CG  MET F 208     -17.085   6.404  27.243  1.00 31.79           C  
+ATOM   5698  SD  MET F 208     -18.729   5.698  26.868  1.00 31.99           S  
+ATOM   5699  CE  MET F 208     -18.583   4.043  26.644  1.00 30.21           C  
+ATOM   5700  N   GLY F 209     -14.262   8.314  27.890  1.00 24.23           N  
+ATOM   5701  CA  GLY F 209     -14.062   9.134  29.077  1.00 24.80           C  
+ATOM   5702  C   GLY F 209     -15.435   9.442  29.696  1.00 23.48           C  
+ATOM   5703  O   GLY F 209     -16.425   9.125  29.130  1.00 20.46           O  
+ATOM   5704  N   LEU F 210     -15.459  10.113  30.851  1.00 22.63           N  
+ATOM   5705  CA  LEU F 210     -16.691  10.489  31.506  1.00 23.13           C  
+ATOM   5706  C   LEU F 210     -17.592  11.286  30.600  1.00 22.90           C  
+ATOM   5707  O   LEU F 210     -18.772  11.031  30.528  1.00 22.24           O  
+ATOM   5708  CB  LEU F 210     -16.415  11.296  32.822  1.00 23.37           C  
+ATOM   5709  CG  LEU F 210     -17.692  11.758  33.533  1.00 26.54           C  
+ATOM   5710  CD1 LEU F 210     -18.664  10.624  33.890  1.00 26.95           C  
+ATOM   5711  CD2 LEU F 210     -17.381  12.648  34.817  1.00 27.58           C  
+ATOM   5712  N   GLU F 211     -17.049  12.211  29.861  1.00 24.13           N  
+ATOM   5713  CA  GLU F 211     -17.944  13.079  29.104  1.00 27.36           C  
+ATOM   5714  C   GLU F 211     -18.707  12.363  28.003  1.00 25.17           C  
+ATOM   5715  O   GLU F 211     -19.865  12.683  27.755  1.00 26.15           O  
+ATOM   5716  CB  GLU F 211     -17.237  14.300  28.561  1.00 27.05           C  
+ATOM   5717  CG  GLU F 211     -17.116  15.372  29.644  1.00 37.73           C  
+ATOM   5718  CD  GLU F 211     -18.438  16.077  30.076  1.00 47.93           C  
+ATOM   5719  OE1 GLU F 211     -19.566  15.771  29.542  1.00 53.68           O  
+ATOM   5720  OE2 GLU F 211     -18.327  16.982  30.970  1.00 54.41           O  
+ATOM   5721  N   ARG F 212     -18.056  11.393  27.383  1.00 24.53           N  
+ATOM   5722  CA  ARG F 212     -18.734  10.479  26.435  1.00 24.51           C  
+ATOM   5723  C   ARG F 212     -19.786   9.636  27.122  1.00 23.06           C  
+ATOM   5724  O   ARG F 212     -20.852   9.453  26.554  1.00 22.56           O  
+ATOM   5725  CB  ARG F 212     -17.726   9.609  25.708  1.00 25.18           C  
+ATOM   5726  CG  ARG F 212     -16.916  10.382  24.616  1.00 32.16           C  
+ATOM   5727  CD  ARG F 212     -15.875   9.495  23.893  1.00 36.62           C  
+ATOM   5728  NE  ARG F 212     -16.454   8.206  23.431  1.00 42.22           N  
+ATOM   5729  CZ  ARG F 212     -15.728   7.115  23.168  1.00 43.87           C  
+ATOM   5730  NH1 ARG F 212     -14.386   7.153  23.271  1.00 42.38           N  
+ATOM   5731  NH2 ARG F 212     -16.339   5.991  22.788  1.00 47.97           N  
+ATOM   5732  N   PHE F 213     -19.528   9.188  28.355  1.00 21.32           N  
+ATOM   5733  CA  PHE F 213     -20.502   8.390  29.076  1.00 21.14           C  
+ATOM   5734  C   PHE F 213     -21.708   9.255  29.404  1.00 21.71           C  
+ATOM   5735  O   PHE F 213     -22.814   8.858  29.227  1.00 22.25           O  
+ATOM   5736  CB  PHE F 213     -19.882   7.747  30.336  1.00 20.26           C  
+ATOM   5737  CG  PHE F 213     -20.859   6.922  31.121  1.00 21.19           C  
+ATOM   5738  CD1 PHE F 213     -21.368   5.751  30.585  1.00 20.23           C  
+ATOM   5739  CD2 PHE F 213     -21.247   7.307  32.407  1.00 23.36           C  
+ATOM   5740  CE1 PHE F 213     -22.263   5.008  31.272  1.00 19.40           C  
+ATOM   5741  CE2 PHE F 213     -22.126   6.538  33.118  1.00 23.09           C  
+ATOM   5742  CZ  PHE F 213     -22.662   5.420  32.582  1.00 22.63           C  
+ATOM   5743  N   VAL F 214     -21.479  10.473  29.871  1.00 23.13           N  
+ATOM   5744  CA  VAL F 214     -22.589  11.380  30.137  1.00 24.07           C  
+ATOM   5745  C   VAL F 214     -23.347  11.685  28.824  1.00 24.12           C  
+ATOM   5746  O   VAL F 214     -24.574  11.560  28.747  1.00 23.68           O  
+ATOM   5747  CB  VAL F 214     -22.085  12.677  30.735  1.00 25.08           C  
+ATOM   5748  CG1 VAL F 214     -23.232  13.725  30.859  1.00 27.13           C  
+ATOM   5749  CG2 VAL F 214     -21.447  12.433  32.109  1.00 25.47           C  
+ATOM   5750  N   ALA F 215     -22.607  11.986  27.781  1.00 23.90           N  
+ATOM   5751  CA  ALA F 215     -23.222  12.362  26.491  1.00 25.11           C  
+ATOM   5752  C   ALA F 215     -24.050  11.236  25.894  1.00 24.42           C  
+ATOM   5753  O   ALA F 215     -25.158  11.459  25.358  1.00 22.56           O  
+ATOM   5754  CB  ALA F 215     -22.122  12.869  25.517  1.00 26.23           C  
+ATOM   5755  N   MET F 216     -23.635   9.970  26.065  1.00 24.49           N  
+ATOM   5756  CA  MET F 216     -24.442   8.917  25.452  1.00 26.90           C  
+ATOM   5757  C   MET F 216     -25.784   8.808  26.159  1.00 25.78           C  
+ATOM   5758  O   MET F 216     -26.735   8.346  25.592  1.00 25.28           O  
+ATOM   5759  CB  MET F 216     -23.719   7.564  25.458  1.00 28.46           C  
+ATOM   5760  CG  MET F 216     -23.502   7.006  26.769  1.00 30.38           C  
+ATOM   5761  SD  MET F 216     -22.335   5.551  26.681  1.00 38.34           S  
+ATOM   5762  CE  MET F 216     -23.034   4.697  25.561  1.00 22.21           C  
+ATOM   5763  N   ASN F 217     -25.840   9.208  27.438  1.00 24.50           N  
+ATOM   5764  CA  ASN F 217     -27.064   9.085  28.183  1.00 24.80           C  
+ATOM   5765  C   ASN F 217     -27.937  10.325  28.104  1.00 26.71           C  
+ATOM   5766  O   ASN F 217     -29.015  10.316  28.651  1.00 25.18           O  
+ATOM   5767  CB  ASN F 217     -26.740   8.716  29.616  1.00 24.86           C  
+ATOM   5768  CG  ASN F 217     -26.415   7.214  29.715  1.00 25.20           C  
+ATOM   5769  OD1 ASN F 217     -27.292   6.420  29.537  1.00 27.30           O  
+ATOM   5770  ND2 ASN F 217     -25.202   6.887  29.999  1.00 21.80           N  
+ATOM   5771  N   ARG F 218     -27.479  11.355  27.395  1.00 29.28           N  
+ATOM   5772  CA  ARG F 218     -28.285  12.550  27.150  1.00 33.67           C  
+ATOM   5773  C   ARG F 218     -29.592  12.238  26.476  1.00 35.66           C  
+ATOM   5774  O   ARG F 218     -29.602  11.670  25.383  1.00 35.66           O  
+ATOM   5775  CB  ARG F 218     -27.532  13.532  26.241  1.00 34.07           C  
+ATOM   5776  CG  ARG F 218     -26.569  14.308  27.015  1.00 38.87           C  
+ATOM   5777  CD  ARG F 218     -26.043  15.603  26.342  1.00 44.10           C  
+ATOM   5778  NE  ARG F 218     -24.636  15.776  26.705  1.00 48.81           N  
+ATOM   5779  CZ  ARG F 218     -24.206  16.027  27.943  1.00 49.64           C  
+ATOM   5780  NH1 ARG F 218     -25.073  16.167  28.945  1.00 51.19           N  
+ATOM   5781  NH2 ARG F 218     -22.910  16.155  28.177  1.00 51.33           N  
+ATOM   5782  N   GLY F 219     -30.692  12.628  27.106  1.00 39.35           N  
+ATOM   5783  CA  GLY F 219     -32.022  12.407  26.545  1.00 42.61           C  
+ATOM   5784  C   GLY F 219     -32.607  11.019  26.847  1.00 45.59           C  
+ATOM   5785  O   GLY F 219     -33.375  10.473  26.071  1.00 46.97           O  
+ATOM   5786  N   ILE F 220     -32.244  10.415  27.970  1.00 49.32           N  
+ATOM   5787  CA  ILE F 220     -32.755   9.062  28.278  1.00 50.94           C  
+ATOM   5788  C   ILE F 220     -33.691   9.012  29.485  1.00 53.23           C  
+ATOM   5789  O   ILE F 220     -33.983   7.926  30.002  1.00 53.26           O  
+ATOM   5790  CB  ILE F 220     -31.617   8.045  28.449  1.00 50.73           C  
+ATOM   5791  CG1 ILE F 220     -30.877   8.189  29.821  1.00 49.72           C  
+ATOM   5792  CG2 ILE F 220     -30.673   8.114  27.205  1.00 50.48           C  
+ATOM   5793  CD1 ILE F 220     -30.459   6.812  30.491  1.00 44.50           C  
+ATOM   5794  N   ASN F 221     -34.183  10.170  29.921  1.00 54.46           N  
+ATOM   5795  CA  ASN F 221     -35.065  10.178  31.070  1.00 56.00           C  
+ATOM   5796  C   ASN F 221     -36.459  10.432  30.530  1.00 57.87           C  
+ATOM   5797  O   ASN F 221     -37.332  11.060  31.178  1.00 59.35           O  
+ATOM   5798  CB  ASN F 221     -34.596  11.220  32.057  1.00 55.92           C  
+ATOM   5799  CG  ASN F 221     -35.254  11.099  33.405  1.00 55.39           C  
+ATOM   5800  OD1 ASN F 221     -35.623  10.004  33.847  1.00 53.04           O  
+ATOM   5801  ND2 ASN F 221     -35.415  12.239  34.072  1.00 53.16           N  
+ATOM   5802  N   GLU F 222     -36.669   9.896  29.325  1.00 58.84           N  
+ATOM   5803  CA  GLU F 222     -37.611  10.481  28.373  1.00 58.71           C  
+ATOM   5804  C   GLU F 222     -37.487  12.020  28.411  1.00 57.57           C  
+ATOM   5805  O   GLU F 222     -38.225  12.748  29.119  1.00 56.02           O  
+ATOM   5806  CB  GLU F 222     -39.037   9.957  28.581  1.00 59.62           C  
+ATOM   5807  CG  GLU F 222     -39.359   8.741  27.701  1.00 61.30           C  
+ATOM   5808  CD  GLU F 222     -39.598   9.084  26.231  1.00 62.52           C  
+ATOM   5809  OE1 GLU F 222     -39.833   8.131  25.456  1.00 63.81           O  
+ATOM   5810  OE2 GLU F 222     -39.558  10.285  25.848  1.00 62.05           O  
+ATOM   5811  N   GLY F 223     -36.499  12.467  27.631  1.00 56.92           N  
+ATOM   5812  CA  GLY F 223     -36.067  13.858  27.558  1.00 55.82           C  
+ATOM   5813  C   GLY F 223     -34.947  14.152  28.555  1.00 54.91           C  
+ATOM   5814  O   GLY F 223     -33.818  14.565  28.169  1.00 54.43           O  
+ATOM   5815  N   GLY F 224     -35.235  13.908  29.842  1.00 52.69           N  
+ATOM   5816  CA  GLY F 224     -34.396  14.465  30.900  1.00 50.84           C  
+ATOM   5817  C   GLY F 224     -32.940  14.008  30.834  1.00 47.52           C  
+ATOM   5818  O   GLY F 224     -32.585  12.941  30.239  1.00 47.48           O  
+ATOM   5819  N   ASP F 225     -32.069  14.825  31.427  1.00 42.98           N  
+ATOM   5820  CA  ASP F 225     -30.737  14.344  31.733  1.00 38.72           C  
+ATOM   5821  C   ASP F 225     -30.698  14.042  33.217  1.00 36.19           C  
+ATOM   5822  O   ASP F 225     -31.190  14.817  34.044  1.00 34.42           O  
+ATOM   5823  CB  ASP F 225     -29.636  15.351  31.386  1.00 38.23           C  
+ATOM   5824  CG  ASP F 225     -29.516  15.606  29.899  1.00 38.59           C  
+ATOM   5825  OD1 ASP F 225     -30.188  14.856  29.145  1.00 34.17           O  
+ATOM   5826  OD2 ASP F 225     -28.840  16.583  29.423  1.00 37.96           O  
+ATOM   5827  N   LEU F 226     -30.071  12.923  33.565  1.00 33.03           N  
+ATOM   5828  CA  LEU F 226     -29.795  12.598  34.959  1.00 30.85           C  
+ATOM   5829  C   LEU F 226     -28.657  13.478  35.491  1.00 29.64           C  
+ATOM   5830  O   LEU F 226     -27.831  13.963  34.727  1.00 27.21           O  
+ATOM   5831  CB  LEU F 226     -29.441  11.114  35.068  1.00 32.20           C  
+ATOM   5832  CG  LEU F 226     -30.449  10.147  34.398  1.00 31.15           C  
+ATOM   5833  CD1 LEU F 226     -29.907   8.763  34.331  1.00 33.27           C  
+ATOM   5834  CD2 LEU F 226     -31.730  10.166  35.181  1.00 34.38           C  
+ATOM   5835  N   PRO F 227     -28.594  13.658  36.805  1.00 29.62           N  
+ATOM   5836  CA  PRO F 227     -27.534  14.494  37.398  1.00 29.88           C  
+ATOM   5837  C   PRO F 227     -26.111  13.988  37.040  1.00 29.25           C  
+ATOM   5838  O   PRO F 227     -25.805  12.786  37.064  1.00 26.63           O  
+ATOM   5839  CB  PRO F 227     -27.771  14.365  38.906  1.00 30.20           C  
+ATOM   5840  CG  PRO F 227     -29.179  13.757  39.075  1.00 31.45           C  
+ATOM   5841  CD  PRO F 227     -29.414  12.984  37.833  1.00 29.67           C  
+ATOM   5842  N   GLU F 228     -25.236  14.917  36.720  1.00 29.93           N  
+ATOM   5843  CA  GLU F 228     -23.891  14.548  36.360  1.00 31.41           C  
+ATOM   5844  C   GLU F 228     -23.214  13.740  37.470  1.00 31.19           C  
+ATOM   5845  O   GLU F 228     -22.506  12.770  37.163  1.00 29.37           O  
+ATOM   5846  CB  GLU F 228     -23.060  15.757  35.957  1.00 32.38           C  
+ATOM   5847  CG  GLU F 228     -22.061  15.458  34.822  1.00 36.50           C  
+ATOM   5848  CD  GLU F 228     -21.834  16.642  33.877  1.00 44.17           C  
+ATOM   5849  OE1 GLU F 228     -22.694  16.924  32.994  1.00 45.25           O  
+ATOM   5850  OE2 GLU F 228     -20.782  17.314  34.041  1.00 52.04           O  
+ATOM   5851  N   GLU F 229     -23.468  14.055  38.740  1.00 29.79           N  
+ATOM   5852  CA  GLU F 229     -22.761  13.299  39.788  1.00 30.78           C  
+ATOM   5853  C   GLU F 229     -23.172  11.813  39.868  1.00 28.35           C  
+ATOM   5854  O   GLU F 229     -22.333  10.938  40.167  1.00 27.05           O  
+ATOM   5855  CB  GLU F 229     -22.853  13.957  41.164  1.00 32.30           C  
+ATOM   5856  CG  GLU F 229     -21.625  13.654  42.040  1.00 37.77           C  
+ATOM   5857  CD  GLU F 229     -20.283  14.201  41.493  1.00 43.62           C  
+ATOM   5858  OE1 GLU F 229     -20.256  15.083  40.584  1.00 47.79           O  
+ATOM   5859  OE2 GLU F 229     -19.227  13.754  42.004  1.00 47.90           O  
+ATOM   5860  N   LEU F 230     -24.425  11.516  39.584  1.00 25.21           N  
+ATOM   5861  CA  LEU F 230     -24.865  10.129  39.548  1.00 26.91           C  
+ATOM   5862  C   LEU F 230     -24.118   9.353  38.470  1.00 26.01           C  
+ATOM   5863  O   LEU F 230     -23.653   8.228  38.708  1.00 25.18           O  
+ATOM   5864  CB  LEU F 230     -26.371  10.068  39.278  1.00 27.75           C  
+ATOM   5865  CG  LEU F 230     -27.130   8.759  39.352  1.00 30.04           C  
+ATOM   5866  CD1 LEU F 230     -28.644   9.109  39.613  1.00 34.04           C  
+ATOM   5867  CD2 LEU F 230     -27.022   7.979  38.109  1.00 32.02           C  
+ATOM   5868  N   LEU F 231     -23.976   9.965  37.289  1.00 25.77           N  
+ATOM   5869  CA  LEU F 231     -23.283   9.315  36.198  1.00 24.75           C  
+ATOM   5870  C   LEU F 231     -21.782   9.185  36.481  1.00 24.88           C  
+ATOM   5871  O   LEU F 231     -21.156   8.186  36.159  1.00 22.06           O  
+ATOM   5872  CB  LEU F 231     -23.490  10.043  34.891  1.00 24.85           C  
+ATOM   5873  CG  LEU F 231     -24.974  10.104  34.484  1.00 27.39           C  
+ATOM   5874  CD1 LEU F 231     -25.120  10.886  33.237  1.00 28.00           C  
+ATOM   5875  CD2 LEU F 231     -25.523   8.721  34.354  1.00 29.48           C  
+ATOM   5876  N   ARG F 232     -21.209  10.208  37.095  1.00 23.13           N  
+ATOM   5877  CA  ARG F 232     -19.823  10.171  37.461  1.00 24.41           C  
+ATOM   5878  C   ARG F 232     -19.571   9.030  38.412  1.00 23.00           C  
+ATOM   5879  O   ARG F 232     -18.600   8.358  38.246  1.00 24.37           O  
+ATOM   5880  CB  ARG F 232     -19.379  11.514  38.047  1.00 24.37           C  
+ATOM   5881  CG  ARG F 232     -17.892  11.611  38.478  1.00 31.52           C  
+ATOM   5882  CD  ARG F 232     -17.570  13.016  38.972  1.00 39.59           C  
+ATOM   5883  NE  ARG F 232     -16.212  13.091  39.473  1.00 50.66           N  
+ATOM   5884  CZ  ARG F 232     -15.813  12.766  40.708  1.00 54.00           C  
+ATOM   5885  NH1 ARG F 232     -16.677  12.356  41.640  1.00 54.62           N  
+ATOM   5886  NH2 ARG F 232     -14.522  12.888  41.014  1.00 56.11           N  
+ATOM   5887  N   ASN F 233     -20.433   8.790  39.393  1.00 24.23           N  
+ATOM   5888  CA  ASN F 233     -20.214   7.721  40.357  1.00 24.98           C  
+ATOM   5889  C   ASN F 233     -20.326   6.304  39.749  1.00 24.35           C  
+ATOM   5890  O   ASN F 233     -19.564   5.407  40.134  1.00 22.65           O  
+ATOM   5891  CB  ASN F 233     -21.122   7.877  41.566  1.00 26.85           C  
+ATOM   5892  CG  ASN F 233     -20.769   9.135  42.418  1.00 31.39           C  
+ATOM   5893  OD1 ASN F 233     -19.687   9.741  42.272  1.00 34.57           O  
+ATOM   5894  ND2 ASN F 233     -21.687   9.515  43.312  1.00 34.53           N  
+ATOM   5895  N   LEU F 234     -21.249   6.111  38.799  1.00 23.03           N  
+ATOM   5896  CA  LEU F 234     -21.338   4.883  38.047  1.00 23.38           C  
+ATOM   5897  C   LEU F 234     -20.063   4.728  37.237  1.00 20.32           C  
+ATOM   5898  O   LEU F 234     -19.457   3.686  37.240  1.00 20.36           O  
+ATOM   5899  CB  LEU F 234     -22.525   4.874  37.039  1.00 24.12           C  
+ATOM   5900  CG  LEU F 234     -23.897   5.131  37.660  1.00 28.90           C  
+ATOM   5901  CD1 LEU F 234     -24.960   4.996  36.582  1.00 26.94           C  
+ATOM   5902  CD2 LEU F 234     -24.170   4.172  38.787  1.00 32.62           C  
+ATOM   5903  N   TYR F 235     -19.706   5.777  36.531  1.00 20.33           N  
+ATOM   5904  CA  TYR F 235     -18.572   5.727  35.672  1.00 18.71           C  
+ATOM   5905  C   TYR F 235     -17.325   5.375  36.425  1.00 20.05           C  
+ATOM   5906  O   TYR F 235     -16.556   4.472  36.005  1.00 18.50           O  
+ATOM   5907  CB  TYR F 235     -18.406   6.983  34.898  1.00 19.48           C  
+ATOM   5908  CG  TYR F 235     -17.140   7.080  34.113  1.00 19.74           C  
+ATOM   5909  CD1 TYR F 235     -17.128   6.666  32.786  1.00 22.39           C  
+ATOM   5910  CD2 TYR F 235     -15.981   7.567  34.638  1.00 22.66           C  
+ATOM   5911  CE1 TYR F 235     -15.996   6.716  32.060  1.00 21.88           C  
+ATOM   5912  CE2 TYR F 235     -14.820   7.614  33.897  1.00 24.88           C  
+ATOM   5913  CZ  TYR F 235     -14.864   7.145  32.590  1.00 25.17           C  
+ATOM   5914  OH  TYR F 235     -13.789   7.216  31.734  1.00 30.29           O  
+ATOM   5915  N   ASP F 236     -17.082   6.049  37.547  1.00 19.97           N  
+ATOM   5916  CA  ASP F 236     -15.820   5.810  38.284  1.00 19.37           C  
+ATOM   5917  C   ASP F 236     -15.784   4.387  38.825  1.00 18.02           C  
+ATOM   5918  O   ASP F 236     -14.740   3.781  38.894  1.00 17.94           O  
+ATOM   5919  CB  ASP F 236     -15.648   6.761  39.502  1.00 21.46           C  
+ATOM   5920  CG  ASP F 236     -15.351   8.189  39.130  1.00 25.91           C  
+ATOM   5921  OD1 ASP F 236     -14.970   8.464  37.997  1.00 26.54           O  
+ATOM   5922  OD2 ASP F 236     -15.501   9.109  39.969  1.00 26.62           O  
+ATOM   5923  N   SER F 237     -16.911   3.864  39.221  1.00 18.89           N  
+ATOM   5924  CA  SER F 237     -16.974   2.544  39.801  1.00 19.11           C  
+ATOM   5925  C   SER F 237     -16.556   1.448  38.776  1.00 19.06           C  
+ATOM   5926  O   SER F 237     -15.775   0.545  39.087  1.00 16.12           O  
+ATOM   5927  CB  SER F 237     -18.369   2.213  40.251  1.00 20.54           C  
+ATOM   5928  OG  SER F 237     -18.392   0.915  40.867  1.00 22.76           O  
+ATOM   5929  N   ILE F 238     -17.127   1.557  37.592  1.00 16.73           N  
+ATOM   5930  CA  ILE F 238     -16.837   0.616  36.498  1.00 18.06           C  
+ATOM   5931  C   ILE F 238     -15.390   0.804  36.028  1.00 16.76           C  
+ATOM   5932  O   ILE F 238     -14.691  -0.169  35.811  1.00 18.28           O  
+ATOM   5933  CB  ILE F 238     -17.798   0.787  35.371  1.00 17.47           C  
+ATOM   5934  CG1 ILE F 238     -19.226   0.378  35.833  1.00 19.98           C  
+ATOM   5935  CG2 ILE F 238     -17.350  -0.123  34.159  1.00 19.59           C  
+ATOM   5936  CD1 ILE F 238     -19.353  -1.085  36.224  1.00 20.43           C  
+ATOM   5937  N   ARG F 239     -14.926   2.033  35.926  1.00 18.17           N  
+ATOM   5938  CA  ARG F 239     -13.571   2.260  35.438  1.00 18.18           C  
+ATOM   5939  C   ARG F 239     -12.535   1.601  36.319  1.00 18.94           C  
+ATOM   5940  O   ARG F 239     -11.615   0.975  35.851  1.00 20.33           O  
+ATOM   5941  CB AARG F 239     -13.279   3.730  35.304  0.50 18.05           C  
+ATOM   5942  CB BARG F 239     -13.230   3.743  35.294  0.50 18.77           C  
+ATOM   5943  CG AARG F 239     -12.040   3.996  34.529  0.50 18.66           C  
+ATOM   5944  CG BARG F 239     -11.785   4.024  34.799  0.50 22.11           C  
+ATOM   5945  CD AARG F 239     -11.973   5.407  34.006  0.50 22.61           C  
+ATOM   5946  CD BARG F 239     -10.976   5.064  35.646  0.50 28.70           C  
+ATOM   5947  NE AARG F 239     -10.600   5.782  33.675  0.50 20.98           N  
+ATOM   5948  NE BARG F 239     -11.790   6.230  35.858  0.50 32.21           N  
+ATOM   5949  CZ AARG F 239     -10.282   6.845  32.965  0.50 18.50           C  
+ATOM   5950  CZ BARG F 239     -11.826   7.015  36.939  0.50 29.98           C  
+ATOM   5951  NH1AARG F 239     -11.218   7.643  32.465  0.50 19.00           N  
+ATOM   5952  NH1BARG F 239     -11.039   6.854  38.008  0.50 29.72           N  
+ATOM   5953  NH2AARG F 239      -9.027   7.094  32.719  0.50 18.05           N  
+ATOM   5954  NH2BARG F 239     -12.702   7.984  36.920  0.50 26.02           N  
+ATOM   5955  N   ASN F 240     -12.723   1.733  37.595  1.00 20.76           N  
+ATOM   5956  CA  ASN F 240     -11.774   1.228  38.559  1.00 21.58           C  
+ATOM   5957  C   ASN F 240     -11.963  -0.212  38.967  1.00 21.87           C  
+ATOM   5958  O   ASN F 240     -10.993  -0.869  39.427  1.00 23.34           O  
+ATOM   5959  CB  ASN F 240     -11.823   2.169  39.746  1.00 21.47           C  
+ATOM   5960  CG  ASN F 240     -11.180   3.529  39.411  1.00 23.14           C  
+ATOM   5961  OD1 ASN F 240      -9.957   3.634  39.245  1.00 27.95           O  
+ATOM   5962  ND2 ASN F 240     -11.974   4.554  39.355  1.00 26.40           N  
+ATOM   5963  N   GLU F 241     -13.142  -0.770  38.720  1.00 19.14           N  
+ATOM   5964  CA  GLU F 241     -13.408  -2.143  39.072  1.00 19.19           C  
+ATOM   5965  C   GLU F 241     -14.293  -2.760  37.977  1.00 18.30           C  
+ATOM   5966  O   GLU F 241     -15.519  -2.615  38.033  1.00 16.12           O  
+ATOM   5967  CB  GLU F 241     -14.132  -2.136  40.407  1.00 22.45           C  
+ATOM   5968  CG  GLU F 241     -14.396  -3.487  41.073  1.00 27.49           C  
+ATOM   5969  CD  GLU F 241     -15.298  -3.335  42.316  1.00 38.31           C  
+ATOM   5970  OE1 GLU F 241     -15.325  -2.222  42.963  1.00 45.95           O  
+ATOM   5971  OE2 GLU F 241     -16.021  -4.294  42.642  1.00 44.36           O  
+ATOM   5972  N   PRO F 242     -13.724  -3.481  37.034  1.00 18.55           N  
+ATOM   5973  CA  PRO F 242     -14.593  -4.165  36.036  1.00 18.86           C  
+ATOM   5974  C   PRO F 242     -15.602  -5.134  36.692  1.00 18.79           C  
+ATOM   5975  O   PRO F 242     -15.393  -5.645  37.856  1.00 16.98           O  
+ATOM   5976  CB  PRO F 242     -13.600  -4.973  35.196  1.00 19.37           C  
+ATOM   5977  CG  PRO F 242     -12.240  -4.395  35.481  1.00 21.57           C  
+ATOM   5978  CD  PRO F 242     -12.308  -3.833  36.876  1.00 20.25           C  
+ATOM   5979  N   PHE F 243     -16.692  -5.421  35.998  1.00 16.67           N  
+ATOM   5980  CA  PHE F 243     -17.510  -6.517  36.377  1.00 17.78           C  
+ATOM   5981  C   PHE F 243     -16.646  -7.780  36.440  1.00 19.96           C  
+ATOM   5982  O   PHE F 243     -15.867  -8.094  35.532  1.00 17.60           O  
+ATOM   5983  CB  PHE F 243     -18.677  -6.734  35.406  1.00 17.98           C  
+ATOM   5984  CG  PHE F 243     -19.732  -5.710  35.481  1.00 17.21           C  
+ATOM   5985  CD1 PHE F 243     -20.400  -5.442  36.658  1.00 19.97           C  
+ATOM   5986  CD2 PHE F 243     -20.157  -5.081  34.335  1.00 17.25           C  
+ATOM   5987  CE1 PHE F 243     -21.392  -4.497  36.732  1.00 21.16           C  
+ATOM   5988  CE2 PHE F 243     -21.138  -4.114  34.391  1.00 20.13           C  
+ATOM   5989  CZ  PHE F 243     -21.764  -3.830  35.602  1.00 20.23           C  
+ATOM   5990  N   LYS F 244     -16.723  -8.485  37.559  1.00 18.70           N  
+ATOM   5991  CA  LYS F 244     -15.805  -9.601  37.773  1.00 20.81           C  
+ATOM   5992  C   LYS F 244     -16.303 -10.816  37.026  1.00 20.67           C  
+ATOM   5993  O   LYS F 244     -17.479 -11.019  36.891  1.00 19.31           O  
+ATOM   5994  CB  LYS F 244     -15.765  -9.948  39.259  1.00 23.34           C  
+ATOM   5995  CG  LYS F 244     -14.585 -10.858  39.665  1.00 32.24           C  
+ATOM   5996  CD  LYS F 244     -14.350 -10.808  41.250  1.00 40.45           C  
+ATOM   5997  CE  LYS F 244     -13.399 -11.950  41.750  1.00 45.41           C  
+ATOM   5998  NZ  LYS F 244     -13.595 -12.291  43.208  1.00 48.16           N  
+ATOM   5999  N   ILE F 245     -15.403 -11.656  36.580  1.00 19.83           N  
+ATOM   6000  CA  ILE F 245     -15.834 -12.925  35.974  1.00 22.18           C  
+ATOM   6001  C   ILE F 245     -16.460 -13.794  37.083  1.00 21.28           C  
+ATOM   6002  O   ILE F 245     -15.815 -14.047  38.069  1.00 21.20           O  
+ATOM   6003  CB  ILE F 245     -14.627 -13.629  35.393  1.00 23.87           C  
+ATOM   6004  CG1 ILE F 245     -13.919 -12.716  34.370  1.00 27.71           C  
+ATOM   6005  CG2 ILE F 245     -15.008 -15.001  34.815  1.00 26.33           C  
+ATOM   6006  CD1 ILE F 245     -14.766 -12.237  33.244  1.00 31.04           C  
+ATOM   6007  N   PRO F 246     -17.692 -14.241  36.932  1.00 20.27           N  
+ATOM   6008  CA  PRO F 246     -18.373 -14.969  38.005  1.00 20.94           C  
+ATOM   6009  C   PRO F 246     -17.730 -16.293  38.302  1.00 23.25           C  
+ATOM   6010  O   PRO F 246     -17.366 -17.087  37.410  1.00 21.23           O  
+ATOM   6011  CB  PRO F 246     -19.813 -15.150  37.495  1.00 21.81           C  
+ATOM   6012  CG  PRO F 246     -19.909 -14.445  36.270  1.00 21.46           C  
+ATOM   6013  CD  PRO F 246     -18.577 -13.994  35.763  1.00 20.05           C  
+ATOM   6014  N   GLU F 247     -17.530 -16.526  39.597  1.00 25.63           N  
+ATOM   6015  CA  GLU F 247     -16.913 -17.766  40.030  1.00 28.51           C  
+ATOM   6016  C   GLU F 247     -18.030 -18.775  40.326  1.00 30.18           C  
+ATOM   6017  O   GLU F 247     -19.017 -18.454  40.978  1.00 27.17           O  
+ATOM   6018  CB  GLU F 247     -16.071 -17.515  41.297  1.00 29.96           C  
+ATOM   6019  CG  GLU F 247     -14.641 -16.963  41.085  1.00 34.28           C  
+ATOM   6020  CD  GLU F 247     -13.602 -18.019  40.606  1.00 37.90           C  
+ATOM   6021  OE1 GLU F 247     -13.815 -19.278  40.675  1.00 38.56           O  
+ATOM   6022  OE2 GLU F 247     -12.515 -17.577  40.152  1.00 45.64           O  
+ATOM   6023  N   ASP F 248     -17.857 -20.005  39.856  1.00 32.86           N  
+ATOM   6024  CA  ASP F 248     -18.853 -21.011  40.052  1.00 35.40           C  
+ATOM   6025  C   ASP F 248     -19.077 -21.278  41.555  1.00 38.54           C  
+ATOM   6026  O   ASP F 248     -18.143 -21.250  42.338  1.00 37.07           O  
+ATOM   6027  CB  ASP F 248     -18.498 -22.295  39.303  1.00 34.41           C  
+ATOM   6028  CG  ASP F 248     -18.347 -22.052  37.806  1.00 37.56           C  
+ATOM   6029  OD1 ASP F 248     -19.013 -21.127  37.279  1.00 28.67           O  
+ATOM   6030  OD2 ASP F 248     -17.540 -22.695  37.088  1.00 44.52           O  
+ATOM   6031  N   ASP F 249     -20.360 -21.366  41.887  1.00 42.85           N  
+ATOM   6032  CA  ASP F 249     -20.961 -21.942  43.106  1.00 46.31           C  
+ATOM   6033  C   ASP F 249     -21.675 -20.862  43.892  1.00 47.50           C  
+ATOM   6034  O   ASP F 249     -22.370 -20.021  43.280  1.00 50.74           O  
+ATOM   6035  CB  ASP F 249     -19.973 -22.763  43.947  1.00 47.07           C  
+ATOM   6036  CG  ASP F 249     -20.278 -24.261  43.899  1.00 51.86           C  
+ATOM   6037  OD1 ASP F 249     -21.445 -24.671  43.591  1.00 52.76           O  
+ATOM   6038  OD2 ASP F 249     -19.390 -25.102  44.192  1.00 58.30           O  
+TER    6039      ASP F 249                                                      
+HETATM 6040 MG    MG A 402       4.527  11.573  44.130  1.00  8.06          MG  
+HETATM 6041  PB  G3D A 401       6.089  14.277  44.955  1.00 23.99           P  
+HETATM 6042  O1B G3D A 401       6.366  15.441  44.012  1.00 26.39           O  
+HETATM 6043  O2B G3D A 401       4.871  13.343  44.485  1.00 24.91           O  
+HETATM 6044  O3B G3D A 401       7.297  13.345  45.224  1.00 23.51           O  
+HETATM 6045  PA  G3D A 401       4.600  14.668  47.471  1.00 24.81           P  
+HETATM 6046  O3A G3D A 401       5.806  14.940  46.477  1.00 22.54           O  
+HETATM 6047  O1A G3D A 401       3.417  15.379  47.058  1.00 25.34           O  
+HETATM 6048  O2A G3D A 401       4.693  13.163  47.758  1.00 22.19           O  
+HETATM 6049  O5' G3D A 401       5.119  15.536  48.524  1.00 24.76           O  
+HETATM 6050  C5' G3D A 401       6.336  15.362  49.255  1.00 30.91           C  
+HETATM 6051  C4' G3D A 401       6.187  15.639  50.853  1.00 25.36           C  
+HETATM 6052  O4' G3D A 401       6.148  17.102  50.926  1.00 30.26           O  
+HETATM 6053  C3' G3D A 401       4.884  15.144  51.477  1.00 27.80           C  
+HETATM 6054  O3' G3D A 401       5.264  15.024  52.910  1.00 35.31           O  
+HETATM 6055  C2' G3D A 401       3.963  16.304  51.320  1.00 29.74           C  
+HETATM 6056  O2' G3D A 401       3.010  16.329  52.385  1.00 32.13           O  
+HETATM 6057  C1' G3D A 401       4.962  17.451  51.547  1.00 28.33           C  
+HETATM 6058  N9  G3D A 401       4.382  18.650  50.926  1.00 26.06           N  
+HETATM 6059  C8  G3D A 401       3.789  18.721  49.594  1.00 23.74           C  
+HETATM 6060  N7  G3D A 401       3.508  20.071  49.519  1.00 24.30           N  
+HETATM 6061  C5  G3D A 401       3.857  20.743  50.599  1.00 24.56           C  
+HETATM 6062  C6  G3D A 401       3.771  22.053  50.979  1.00 26.16           C  
+HETATM 6063  O6  G3D A 401       3.251  23.065  50.299  1.00 27.60           O  
+HETATM 6064  N1  G3D A 401       4.244  22.415  52.200  1.00 27.82           N  
+HETATM 6065  C2  G3D A 401       4.828  21.529  53.033  1.00 27.24           C  
+HETATM 6066  N2  G3D A 401       5.249  22.002  54.211  1.00 29.12           N  
+HETATM 6067  N3  G3D A 401       4.919  20.287  52.656  1.00 28.96           N  
+HETATM 6068  C4  G3D A 401       4.388  19.866  51.487  1.00 25.24           C  
+HETATM 6069  P1  G3D A 401       5.540  13.563  53.471  1.00 47.75           P  
+HETATM 6070  O4P G3D A 401       6.529  12.645  52.797  1.00 47.28           O  
+HETATM 6071  O5P G3D A 401       4.043  13.055  53.502  1.00 49.07           O  
+HETATM 6072  O6P G3D A 401       5.885  13.929  54.970  1.00 50.88           O  
+HETATM 6073  OC7 AFB A 403      10.091   6.857  32.084  1.00 23.61           O  
+HETATM 6074  C7  AFB A 403       8.725   7.232  31.910  1.00 22.27           C  
+HETATM 6075  C8  AFB A 403       7.964   6.157  31.231  1.00 23.19           C  
+HETATM 6076  C6  AFB A 403       8.089   7.292  33.337  1.00 21.05           C  
+HETATM 6077  C5  AFB A 403       6.538   7.067  33.036  1.00 22.61           C  
+HETATM 6078  C9  AFB A 403       6.506   6.679  31.566  1.00 22.26           C  
+HETATM 6079  C10 AFB A 403       5.502   5.528  31.333  1.00 21.70           C  
+HETATM 6080  C11 AFB A 403       4.511   5.651  30.359  1.00 24.55           C  
+HETATM 6081  C12 AFB A 403       3.579   4.491  30.150  1.00 30.40           C  
+HETATM 6082  C13 AFB A 403       2.090   4.872  30.608  1.00 27.62           C  
+HETATM 6083  C14 AFB A 403       1.494   6.092  29.849  1.00 27.01           C  
+HETATM 6084  C15 AFB A 403       0.797   7.043  30.869  1.00 28.38           C  
+HETATM 6085  C16 AFB A 403       0.165   8.098  29.906  1.00 29.95           C  
+HETATM 6086  O16 AFB A 403       1.986   7.724  31.394  1.00 29.36           O  
+HETATM 6087  C1  AFB A 403       1.972   8.117  32.659  1.00 33.36           C  
+HETATM 6088  OC1 AFB A 403       0.873   8.317  33.186  1.00 30.82           O  
+HETATM 6089  C2  AFB A 403       3.190   8.472  33.319  1.00 25.54           C  
+HETATM 6090  C3  AFB A 403       4.340   8.200  32.576  1.00 27.38           C  
+HETATM 6091  C4  AFB A 403       5.773   8.429  33.160  1.00 26.56           C  
+HETATM 6092  OC4 AFB A 403       5.746   8.833  34.555  1.00 26.76           O  
+HETATM 6093 ZN    ZN E 601      26.815 -11.422  38.771  1.00 34.25          ZN  
+HETATM 6094 MG    MG B 502     -21.595 -13.506  15.151  1.00  6.41          MG  
+HETATM 6095  PB  G3D B 501     -23.174 -14.146  12.382  1.00 26.25           P  
+HETATM 6096  O1B G3D B 501     -23.466 -13.098  11.325  1.00 26.02           O  
+HETATM 6097  O2B G3D B 501     -21.937 -13.761  13.214  1.00 27.88           O  
+HETATM 6098  O3B G3D B 501     -24.272 -14.288  13.285  1.00 23.86           O  
+HETATM 6099  PA  G3D B 501     -21.722 -16.548  11.794  1.00 24.83           P  
+HETATM 6100  O3A G3D B 501     -22.926 -15.564  11.683  1.00 24.29           O  
+HETATM 6101  O1A G3D B 501     -20.439 -16.138  11.202  1.00 25.11           O  
+HETATM 6102  O2A G3D B 501     -21.802 -16.929  13.236  1.00 24.34           O  
+HETATM 6103  O5' G3D B 501     -22.292 -17.750  10.880  1.00 24.03           O  
+HETATM 6104  C5' G3D B 501     -23.609 -18.378  11.114  1.00 28.47           C  
+HETATM 6105  C4' G3D B 501     -23.454 -19.888  10.665  1.00 30.36           C  
+HETATM 6106  O4' G3D B 501     -23.236 -19.849   9.204  1.00 28.63           O  
+HETATM 6107  C3' G3D B 501     -22.155 -20.550  11.273  1.00 30.59           C  
+HETATM 6108  O3' G3D B 501     -22.500 -21.982  11.353  1.00 33.18           O  
+HETATM 6109  C2' G3D B 501     -21.227 -20.395  10.121  1.00 27.84           C  
+HETATM 6110  O2' G3D B 501     -20.238 -21.471  10.125  1.00 32.15           O  
+HETATM 6111  C1' G3D B 501     -22.158 -20.646   8.950  1.00 28.26           C  
+HETATM 6112  N9  G3D B 501     -21.587 -19.963   7.786  1.00 25.38           N  
+HETATM 6113  C8  G3D B 501     -20.984 -18.602   7.716  1.00 26.92           C  
+HETATM 6114  N7  G3D B 501     -20.547 -18.464   6.390  1.00 27.72           N  
+HETATM 6115  C5  G3D B 501     -20.957 -19.544   5.651  1.00 27.48           C  
+HETATM 6116  C6  G3D B 501     -20.911 -19.823   4.316  1.00 25.85           C  
+HETATM 6117  O6  G3D B 501     -20.295 -19.129   3.400  1.00 28.65           O  
+HETATM 6118  N1  G3D B 501     -21.385 -21.058   3.919  1.00 27.23           N  
+HETATM 6119  C2  G3D B 501     -21.995 -21.875   4.755  1.00 27.22           C  
+HETATM 6120  N2  G3D B 501     -22.484 -23.041   4.281  1.00 28.23           N  
+HETATM 6121  N3  G3D B 501     -22.080 -21.600   6.072  1.00 28.47           N  
+HETATM 6122  C4  G3D B 501     -21.564 -20.453   6.508  1.00 28.25           C  
+HETATM 6123  P1  G3D B 501     -22.537 -22.895  12.733  1.00 51.38           P  
+HETATM 6124  O4P G3D B 501     -22.954 -22.021  13.839  1.00 51.53           O  
+HETATM 6125  O5P G3D B 501     -21.063 -23.450  12.580  1.00 54.43           O  
+HETATM 6126  O6P G3D B 501     -23.458 -24.211  12.327  1.00 56.06           O  
+HETATM 6127  OC7 AFB B 503     -26.139  -2.334  21.166  1.00 24.07           O  
+HETATM 6128  C7  AFB B 503     -24.766  -2.161  20.800  1.00 23.43           C  
+HETATM 6129  C8  AFB B 503     -23.890  -1.773  22.028  1.00 22.90           C  
+HETATM 6130  C6  AFB B 503     -24.247  -3.502  20.516  1.00 21.20           C  
+HETATM 6131  C5  AFB B 503     -22.689  -3.377  20.690  1.00 20.94           C  
+HETATM 6132  C9  AFB B 503     -22.533  -1.952  21.414  1.00 20.79           C  
+HETATM 6133  C10 AFB B 503     -21.503  -1.963  22.604  1.00 21.97           C  
+HETATM 6134  C11 AFB B 503     -20.446  -1.076  22.566  1.00 24.36           C  
+HETATM 6135  C12 AFB B 503     -19.447  -1.011  23.672  1.00 22.81           C  
+HETATM 6136  C13 AFB B 503     -18.085  -1.585  23.212  1.00 23.64           C  
+HETATM 6137  C14 AFB B 503     -17.435  -0.657  22.168  1.00 24.16           C  
+HETATM 6138  C15 AFB B 503     -16.812  -1.495  20.999  1.00 27.54           C  
+HETATM 6139  C16 AFB B 503     -16.099  -0.532  20.027  1.00 29.00           C  
+HETATM 6140  O16 AFB B 503     -18.071  -1.862  20.232  1.00 27.23           O  
+HETATM 6141  C1  AFB B 503     -18.153  -3.036  19.590  1.00 27.69           C  
+HETATM 6142  OC1 AFB B 503     -17.139  -3.672  19.376  1.00 28.91           O  
+HETATM 6143  C2  AFB B 503     -19.409  -3.553  19.227  1.00 24.19           C  
+HETATM 6144  C3  AFB B 503     -20.508  -2.762  19.619  1.00 23.27           C  
+HETATM 6145  C4  AFB B 503     -21.974  -3.277  19.314  1.00 24.08           C  
+HETATM 6146  OC4 AFB B 503     -21.957  -4.515  18.622  1.00 25.42           O  
+HETATM 6147  O   HOH A 404      11.614   7.972  39.673  1.00 27.72           O  
+HETATM 6148  O   HOH A 405      12.066  20.572  43.860  1.00 25.18           O  
+HETATM 6149  O   HOH A 406      11.348   8.519  33.787  1.00 28.57           O  
+HETATM 6150  O   HOH A 407      11.985  26.366  56.084  1.00 33.65           O  
+HETATM 6151  O   HOH A 408      11.303  20.147  41.090  1.00 26.35           O  
+HETATM 6152  O   HOH A 409       8.515  14.531  37.459  1.00 28.01           O  
+HETATM 6153  O   HOH A 410       4.376  11.777  42.304  1.00 27.90           O  
+HETATM 6154  O   HOH A 411      15.254  34.313  35.544  1.00 34.01           O  
+HETATM 6155  O   HOH A 412      11.810  18.359  45.592  1.00 28.89           O  
+HETATM 6156  O   HOH A 413      -9.223  20.218  46.901  1.00 35.25           O  
+HETATM 6157  O   HOH A 414       4.752   7.292  36.388  1.00 34.77           O  
+HETATM 6158  O   HOH A 415      -3.559  33.367  30.982  1.00 44.62           O  
+HETATM 6159  O   HOH A 416       2.483  33.889  43.223  1.00 31.71           O  
+HETATM 6160  O   HOH A 417      12.562  18.652  48.182  1.00 35.23           O  
+HETATM 6161  O   HOH A 418       0.733   0.707  36.427  1.00 30.61           O  
+HETATM 6162  O   HOH A 419      -1.806   4.012  38.720  1.00 35.04           O  
+HETATM 6163  O   HOH A 420      -6.485  26.898  45.480  1.00 34.53           O  
+HETATM 6164  O   HOH A 421      14.343  23.610  44.993  1.00 43.40           O  
+HETATM 6165  O   HOH A 422       1.752   9.367  36.342  1.00 42.67           O  
+HETATM 6166  O   HOH A 423      11.100  34.950  29.742  1.00 36.71           O  
+HETATM 6167  O   HOH A 424       2.042  21.875  55.262  1.00 37.71           O  
+HETATM 6168  O   HOH A 425       8.606  12.292  41.347  1.00 41.12           O  
+HETATM 6169  O   HOH A 426      14.078  29.718  25.683  1.00 42.07           O  
+HETATM 6170  O   HOH A 427      13.753  26.838  26.547  1.00 43.70           O  
+HETATM 6171  O   HOH A 428      11.358  27.507  26.098  1.00 37.96           O  
+HETATM 6172  O   HOH A 429      -8.218  19.707  51.048  1.00 37.02           O  
+HETATM 6173  O   HOH A 430       6.589   6.292  37.976  1.00 37.46           O  
+HETATM 6174  O   HOH A 431      -7.595  22.423  47.703  1.00 35.26           O  
+HETATM 6175  O   HOH A 432       8.058  12.041  47.339  1.00 35.64           O  
+HETATM 6176  O   HOH A 433      10.726  32.565  53.470  1.00 39.66           O  
+HETATM 6177  O   HOH A 434      15.843  24.247  27.344  1.00 38.12           O  
+HETATM 6178  O   HOH A 435       6.315  20.141  56.350  1.00 43.15           O  
+HETATM 6179  O   HOH A 436      17.111  37.909  29.526  1.00 41.20           O  
+HETATM 6180  O   HOH A 437      -3.897  -0.017  38.138  1.00 35.03           O  
+HETATM 6181  O   HOH A 438       2.754   1.111  40.080  1.00 39.44           O  
+HETATM 6182  O   HOH A 439       7.813  19.049  52.951  1.00 34.40           O  
+HETATM 6183  O   HOH A 440       7.830  31.560  53.812  1.00 42.59           O  
+HETATM 6184  O   HOH A 441      12.045  21.202  51.933  1.00 37.21           O  
+HETATM 6185  O   HOH A 442      10.202  35.551  23.170  1.00 41.62           O  
+HETATM 6186  O   HOH A 443      20.935  24.207  43.824  1.00 42.88           O  
+HETATM 6187  O   HOH A 444      -4.413  33.722  38.118  1.00 38.36           O  
+HETATM 6188  O   HOH A 445       3.455  17.203  54.875  1.00 47.43           O  
+HETATM 6189  O   HOH A 446      14.463  21.530  43.978  1.00 42.23           O  
+HETATM 6190  O   HOH A 447      14.024  13.580  41.820  1.00 38.45           O  
+HETATM 6191  O   HOH A 448      10.081  12.703  38.845  1.00 40.09           O  
+HETATM 6192  O   HOH A 449      -7.857  22.239  50.281  1.00 38.96           O  
+HETATM 6193  O   HOH A 450       4.235   9.707  43.902  1.00 31.35           O  
+HETATM 6194  O   HOH A 451      13.337  10.019  40.797  1.00 43.39           O  
+HETATM 6195  O   HOH A 452      -1.937  11.708  43.558  1.00 49.05           O  
+HETATM 6196  O   HOH A 453      13.013  12.485  39.616  1.00 42.31           O  
+HETATM 6197  O   HOH A 454      15.411  26.306  53.209  1.00 48.10           O  
+HETATM 6198  O   HOH A 455       4.354  28.590  25.074  1.00 36.28           O  
+HETATM 6199  O   HOH A 456     -11.499  21.704  46.943  1.00 53.73           O  
+HETATM 6200  O   HOH A 457      -9.975  11.482  36.753  1.00 50.97           O  
+HETATM 6201  O   HOH A 458       5.828  34.477  46.375  1.00 38.84           O  
+HETATM 6202  O   HOH A 459       5.398   7.597  41.950  1.00 43.50           O  
+HETATM 6203  O   HOH A 460      18.485   5.242  24.047  1.00 41.64           O  
+HETATM 6204  O   HOH A 461      15.621  17.421  26.226  1.00 54.87           O  
+HETATM 6205  O   HOH A 462       6.220  10.716  40.252  1.00 39.16           O  
+HETATM 6206  O   HOH A 463      -5.709  29.967  46.581  1.00 49.49           O  
+HETATM 6207  O   HOH A 464      -4.493   8.441  38.857  1.00 46.14           O  
+HETATM 6208  O   HOH A 465      -8.277  25.021  46.836  1.00 50.90           O  
+HETATM 6209  O   HOH A 466      13.040  16.749  50.106  1.00 41.86           O  
+HETATM 6210  O   HOH A 467      10.276  19.962  53.838  1.00 45.15           O  
+HETATM 6211  O   HOH A 468       3.987   9.206  39.309  1.00 39.14           O  
+HETATM 6212  O   HOH A 469       7.831   8.338  41.082  1.00 42.15           O  
+HETATM 6213  O   HOH A 470      17.833  18.836  49.767  1.00 55.16           O  
+HETATM 6214  O   HOH A 471      -2.700  14.559  30.884  1.00 40.88           O  
+HETATM 6215  O   HOH A 472       5.202  33.436  48.924  1.00 37.91           O  
+HETATM 6216  O   HOH A 473      17.242  30.225  58.216  1.00 61.79           O  
+HETATM 6217  O   HOH A 474      -5.989  28.298  52.699  1.00 54.62           O  
+HETATM 6218  O   HOH A 475      21.063  20.981  42.694  1.00 45.25           O  
+HETATM 6219  O   HOH A 476      17.518  24.648  52.280  1.00 61.49           O  
+HETATM 6220  O   HOH A 477       7.894  36.633  50.505  1.00 41.92           O  
+HETATM 6221  O   HOH A 478      -1.490  34.393  40.366  1.00 46.56           O  
+HETATM 6222  O   HOH A 479      -1.325  -0.679  40.368  1.00 44.37           O  
+HETATM 6223  O   HOH A 480      13.573  29.733  59.284  1.00 61.14           O  
+HETATM 6224  O   HOH A 481     -12.993  10.785  32.254  1.00 44.92           O  
+HETATM 6225  O   HOH A 482      16.859   9.129  38.393  1.00 45.15           O  
+HETATM 6226  O   HOH A 483      -7.638  25.536  52.239  1.00 54.45           O  
+HETATM 6227  O   HOH A 484      10.276  22.795  23.560  1.00 48.49           O  
+HETATM 6228  O   HOH A 485      11.002  28.280  23.599  1.00 48.76           O  
+HETATM 6229  O   HOH A 486      20.843  18.455  43.470  1.00 53.22           O  
+HETATM 6230  O   HOH A 487      19.781  27.847  39.923  1.00 43.85           O  
+HETATM 6231  O   HOH A 488       9.102  33.690  26.977  1.00 50.25           O  
+HETATM 6232  O   HOH A 489      -7.819  33.342  39.891  1.00 50.00           O  
+HETATM 6233  O   HOH A 490       9.995   8.978  42.668  1.00 50.81           O  
+HETATM 6234  O   HOH A 491      16.688  32.929  47.036  1.00 51.98           O  
+HETATM 6235  O   HOH A 492       6.283  22.114  58.679  1.00 53.61           O  
+HETATM 6236  O   HOH A 493       3.369  19.514  56.254  1.00 44.52           O  
+HETATM 6237  O   HOH A 494     -12.710  10.842  35.258  1.00 55.46           O  
+HETATM 6238  O   HOH A 495      -7.267  26.205  49.471  1.00 49.60           O  
+HETATM 6239  O   HOH A 496       3.866  35.015  36.727  1.00 50.16           O  
+HETATM 6240  O   HOH A 497       2.633  35.491  32.066  1.00 50.87           O  
+HETATM 6241  O   HOH A 498       0.630   8.163  44.267  1.00 52.42           O  
+HETATM 6242  O   HOH A 499      18.319  17.568  37.027  1.00 53.74           O  
+HETATM 6243  O   HOH A 500      13.816  22.665  56.163  1.00 51.60           O  
+HETATM 6244  O   HOH A 501     -11.548  32.629  38.164  1.00 66.75           O  
+HETATM 6245  O   HOH A 502      10.426  10.795  47.132  1.00 63.16           O  
+HETATM 6246  O   HOH A 503      10.221  20.865  56.450  1.00 52.61           O  
+HETATM 6247  O   HOH A 504       6.242  11.215  43.904  1.00 32.19           O  
+HETATM 6248  O   HOH A 505      16.277  14.161  43.040  1.00 55.65           O  
+HETATM 6249  O   HOH A 506       9.654   7.416  20.924  1.00 62.73           O  
+HETATM 6250  O   HOH A 507      -6.271  38.175  24.552  1.00 49.34           O  
+HETATM 6251  O   HOH A 508       7.821   8.753  44.641  1.00 53.60           O  
+HETATM 6252  O   HOH A 509       8.793  32.105  50.731  1.00 47.25           O  
+HETATM 6253  O   HOH A 510       4.687  11.143  46.057  1.00 34.64           O  
+HETATM 6254  O   HOH A 511       2.612   8.128  45.364  1.00 55.00           O  
+HETATM 6255  O   HOH E 602      17.736  -0.727  43.593  1.00 35.43           O  
+HETATM 6256  O   HOH E 603      -0.208  -5.907  35.069  1.00 27.76           O  
+HETATM 6257  O   HOH E 604       5.998  -7.518  39.547  1.00 33.00           O  
+HETATM 6258  O   HOH E 605      -7.078  -0.226  31.188  1.00 31.41           O  
+HETATM 6259  O   HOH E 606      22.487  -8.068  35.848  1.00 33.46           O  
+HETATM 6260  O   HOH E 607       2.853 -12.467  33.712  1.00 35.47           O  
+HETATM 6261  O   HOH E 608       4.259 -10.114  36.877  1.00 38.12           O  
+HETATM 6262  O   HOH E 609      20.963  -1.630  37.298  1.00 31.08           O  
+HETATM 6263  O   HOH E 610      22.850  -9.827  37.792  1.00 44.19           O  
+HETATM 6264  O   HOH E 611      -6.065   4.735  21.160  1.00 45.03           O  
+HETATM 6265  O   HOH E 612      13.237 -17.291  51.964  1.00 38.41           O  
+HETATM 6266  O   HOH E 613       7.152  -3.331  45.420  1.00 36.15           O  
+HETATM 6267  O   HOH E 614      17.671   4.523  37.577  1.00 37.21           O  
+HETATM 6268  O   HOH E 615      22.589 -17.119  55.306  1.00 48.40           O  
+HETATM 6269  O   HOH E 616      -6.230  -2.531  27.038  1.00 37.72           O  
+HETATM 6270  O   HOH E 617       4.421  -2.026  39.537  1.00 37.12           O  
+HETATM 6271  O   HOH E 618       4.902   6.081  19.487  1.00 55.86           O  
+HETATM 6272  O   HOH E 619      12.275   0.634  47.065  1.00 42.99           O  
+HETATM 6273  O   HOH E 620      23.583 -14.746  43.044  1.00 36.75           O  
+HETATM 6274  O   HOH E 621      -2.958  -5.858  34.872  1.00 37.57           O  
+HETATM 6275  O   HOH E 622      11.704 -16.251  43.482  1.00 52.35           O  
+HETATM 6276  O   HOH E 623      12.964  -1.423  51.853  1.00 51.73           O  
+HETATM 6277  O   HOH E 624      19.823  -4.825  54.630  1.00 44.39           O  
+HETATM 6278  O   HOH E 625       4.818 -12.412  35.835  1.00 41.94           O  
+HETATM 6279  O   HOH E 626      21.446   0.657  36.313  1.00 49.65           O  
+HETATM 6280  O   HOH E 627      11.061 -14.339  45.232  1.00 36.72           O  
+HETATM 6281  O   HOH E 628      29.568 -11.986  44.298  1.00 39.54           O  
+HETATM 6282  O   HOH E 629      -4.553   8.498  27.571  1.00 43.26           O  
+HETATM 6283  O   HOH E 630      28.206 -14.938  50.855  1.00 47.06           O  
+HETATM 6284  O   HOH E 631       6.431   1.530  44.484  1.00 39.35           O  
+HETATM 6285  O   HOH E 632      20.279 -17.280  52.209  1.00 44.91           O  
+HETATM 6286  O   HOH E 633      -1.392   6.135  25.457  1.00 39.90           O  
+HETATM 6287  O   HOH E 634      -5.646  -8.925  28.150  1.00 50.31           O  
+HETATM 6288  O   HOH E 635      16.789   4.146  48.872  1.00 51.29           O  
+HETATM 6289  O   HOH E 636       2.510  -8.301  45.268  1.00 50.19           O  
+HETATM 6290  O   HOH E 637       9.500 -12.043  23.477  1.00 60.51           O  
+HETATM 6291  O   HOH E 638      21.541  -1.484  39.996  1.00 42.81           O  
+HETATM 6292  O   HOH E 639      26.356  -8.815  44.307  1.00 41.35           O  
+HETATM 6293  O   HOH E 640       9.191   0.465  46.497  1.00 50.75           O  
+HETATM 6294  O   HOH E 641      24.306  -0.244  52.371  1.00 48.85           O  
+HETATM 6295  O   HOH E 642      -3.051  -2.455  17.512  1.00 51.91           O  
+HETATM 6296  O   HOH E 643      22.765  -3.739  41.095  1.00 40.74           O  
+HETATM 6297  O   HOH E 644      15.625 -13.747  69.112  1.00 65.84           O  
+HETATM 6298  O   HOH E 645      19.978   4.122  39.242  1.00 49.81           O  
+HETATM 6299  O   HOH E 646       4.431  -1.494  43.035  1.00 44.32           O  
+HETATM 6300  O   HOH E 647      20.364   3.568  20.382  1.00 50.50           O  
+HETATM 6301  O   HOH E 648      15.371   4.090  45.515  1.00 46.38           O  
+HETATM 6302  O   HOH E 649      26.900  -7.921  33.291  1.00 49.79           O  
+HETATM 6303  O   HOH E 650      23.275 -15.608  45.721  1.00 45.00           O  
+HETATM 6304  O   HOH E 651       4.537 -14.747  27.182  1.00 51.18           O  
+HETATM 6305  O   HOH E 652      26.495  -4.561  24.976  1.00 46.07           O  
+HETATM 6306  O   HOH E 653      -3.105 -10.922  37.793  1.00 46.61           O  
+HETATM 6307  O   HOH E 654      25.105  -1.728  25.455  1.00 49.38           O  
+HETATM 6308  O   HOH E 655      10.361  -1.883  13.683  1.00 50.03           O  
+HETATM 6309  O   HOH E 656      24.880 -18.114  34.934  1.00 45.14           O  
+HETATM 6310  O   HOH E 657      22.047  -5.501  56.073  1.00 56.62           O  
+HETATM 6311  O   HOH E 658      12.784  -0.624  16.434  1.00 56.93           O  
+HETATM 6312  O   HOH E 659      27.102 -11.146  43.049  1.00 43.58           O  
+HETATM 6313  O   HOH E 660      25.788 -13.259  42.107  1.00 39.14           O  
+HETATM 6314  O   HOH E 661       5.230 -15.359  56.374  1.00 56.23           O  
+HETATM 6315  O   HOH E 662      -1.923   0.643  15.473  1.00 50.72           O  
+HETATM 6316  O   HOH E 663      21.427 -11.009  23.648  1.00 46.33           O  
+HETATM 6317  O   HOH E 664      -9.547   3.543  30.921  1.00 43.47           O  
+HETATM 6318  O   HOH E 665      23.050  -3.296  36.580  1.00 47.88           O  
+HETATM 6319  O   HOH E 666      15.339 -19.166  37.625  1.00 46.60           O  
+HETATM 6320  O   HOH E 667      13.827 -12.735  23.000  1.00 51.71           O  
+HETATM 6321  O   HOH E 668       4.809   2.749  13.245  1.00 55.68           O  
+HETATM 6322  O   HOH E 669      24.911 -13.104  35.556  1.00 37.12           O  
+HETATM 6323  O   HOH E 670      10.894   0.277  15.368  1.00 46.43           O  
+HETATM 6324  O   HOH E 671      -6.356  -4.760  30.592  1.00 54.96           O  
+HETATM 6325  O   HOH E 672      12.205   7.332  44.089  1.00 47.11           O  
+HETATM 6326  O   HOH B 504     -23.073  -7.943  20.907  1.00 33.92           O  
+HETATM 6327  O   HOH B 505     -28.111  -9.530  19.105  1.00 26.42           O  
+HETATM 6328  O   HOH B 506     -27.479  -3.695  19.291  1.00 31.73           O  
+HETATM 6329  O   HOH B 507     -28.157  -9.836   6.705  1.00 31.84           O  
+HETATM 6330  O   HOH B 508     -21.054  -6.836  19.741  1.00 26.62           O  
+HETATM 6331  O   HOH B 509     -29.806 -16.870   7.769  1.00 34.43           O  
+HETATM 6332  O   HOH B 510     -29.635 -24.302   0.019  1.00 34.33           O  
+HETATM 6333  O   HOH B 511     -16.580  -8.010  26.008  1.00 31.78           O  
+HETATM 6334  O   HOH B 512     -25.135  -6.509  12.645  1.00 33.19           O  
+HETATM 6335  O   HOH B 513     -17.615  -6.005  17.780  1.00 32.56           O  
+HETATM 6336  O   HOH B 514     -28.982 -12.445   6.119  1.00 30.79           O  
+HETATM 6337  O   HOH B 515      -5.126 -20.157  29.527  1.00 42.87           O  
+HETATM 6338  O   HOH B 516     -29.242 -20.329   5.180  1.00 42.92           O  
+HETATM 6339  O   HOH B 517     -21.199 -13.383  17.180  1.00 31.26           O  
+HETATM 6340  O   HOH B 518     -28.822 -14.266   8.176  1.00 35.52           O  
+HETATM 6341  O   HOH B 519     -19.335 -11.267  -6.914  1.00 39.39           O  
+HETATM 6342  O   HOH B 520     -27.692 -21.468  -6.129  1.00 33.99           O  
+HETATM 6343  O   HOH B 521     -25.693 -10.822  14.660  1.00 33.52           O  
+HETATM 6344  O   HOH B 522     -26.610  -8.184  14.588  1.00 38.73           O  
+HETATM 6345  O   HOH B 523     -22.048 -17.033  -6.801  1.00 40.09           O  
+HETATM 6346  O   HOH B 524     -13.962  -0.408  12.947  1.00 36.95           O  
+HETATM 6347  O   HOH B 525     -15.612 -12.798  15.116  1.00 51.87           O  
+HETATM 6348  O   HOH B 526     -22.137 -11.226  18.841  1.00 35.36           O  
+HETATM 6349  O   HOH B 527     -34.979  -5.827   9.518  1.00 47.32           O  
+HETATM 6350  O   HOH B 528     -24.751 -10.828  18.128  1.00 35.24           O  
+HETATM 6351  O   HOH B 529      -7.879 -16.152   6.760  1.00 36.48           O  
+HETATM 6352  O   HOH B 530     -23.099  -9.665  15.994  1.00 33.24           O  
+HETATM 6353  O   HOH B 531     -25.199 -21.674   7.384  1.00 39.02           O  
+HETATM 6354  O   HOH B 532     -25.149 -18.522 -10.200  1.00 34.35           O  
+HETATM 6355  O   HOH B 533     -31.163 -13.320   3.380  1.00 50.87           O  
+HETATM 6356  O   HOH B 534     -22.802 -14.320  -7.915  1.00 41.12           O  
+HETATM 6357  O   HOH B 535     -15.477 -10.274  23.292  1.00 44.30           O  
+HETATM 6358  O   HOH B 536     -20.945  -8.814  17.676  1.00 37.54           O  
+HETATM 6359  O   HOH B 537     -33.962 -15.363  -6.722  1.00 57.24           O  
+HETATM 6360  O   HOH B 538     -33.160 -21.335   0.361  1.00 41.73           O  
+HETATM 6361  O   HOH B 539     -29.815 -18.960   9.461  1.00 47.74           O  
+HETATM 6362  O   HOH B 540     -16.504   6.719  16.344  1.00 41.25           O  
+HETATM 6363  O   HOH B 541     -30.944 -10.728  13.218  1.00 39.98           O  
+HETATM 6364  O   HOH B 542     -10.436 -14.420  -0.105  1.00 38.24           O  
+HETATM 6365  O   HOH B 543     -27.016 -12.374  17.934  1.00 46.42           O  
+HETATM 6366  O   HOH B 544     -11.976  -9.795  26.538  1.00 48.73           O  
+HETATM 6367  O   HOH B 545     -14.548 -12.390  26.855  1.00 50.25           O  
+HETATM 6368  O   HOH B 546      -7.499 -18.102  13.932  1.00 49.40           O  
+HETATM 6369  O   HOH B 547     -37.913 -11.108   5.427  1.00 48.66           O  
+HETATM 6370  O   HOH B 548     -21.702 -26.355   1.427  1.00 48.59           O  
+HETATM 6371  O   HOH B 549     -28.531 -25.677   2.291  1.00 48.09           O  
+HETATM 6372  O   HOH B 550      -9.309 -20.275   7.660  1.00 41.25           O  
+HETATM 6373  O   HOH B 551     -22.469   7.046  21.984  1.00 45.96           O  
+HETATM 6374  O   HOH B 552      -7.353 -18.556  30.270  1.00 48.68           O  
+HETATM 6375  O   HOH B 553     -25.171 -22.042  -5.386  1.00 38.81           O  
+HETATM 6376  O   HOH B 554     -11.079  -8.105  30.511  1.00 56.77           O  
+HETATM 6377  O   HOH B 555     -36.895 -14.308  -1.173  1.00 45.92           O  
+HETATM 6378  O   HOH B 556     -34.583  -6.985  11.757  1.00 51.35           O  
+HETATM 6379  O   HOH B 557     -19.786   6.462  23.392  1.00 58.40           O  
+HETATM 6380  O   HOH B 558     -15.146   1.595  17.665  1.00 45.59           O  
+HETATM 6381  O   HOH B 559     -15.819 -22.023  -1.616  1.00 48.80           O  
+HETATM 6382  O   HOH B 560     -19.551 -17.537  -5.959  1.00 46.01           O  
+HETATM 6383  O   HOH B 561     -17.477   7.136  -2.258  1.00 73.70           O  
+HETATM 6384  O   HOH B 562     -33.946 -26.313  -3.916  1.00 52.71           O  
+HETATM 6385  O   HOH B 563     -21.882 -15.391  15.412  1.00 32.85           O  
+HETATM 6386  O   HOH B 564     -31.558 -26.907  -3.200  1.00 44.38           O  
+HETATM 6387  O   HOH B 565     -32.177  -6.213  12.273  1.00 58.90           O  
+HETATM 6388  O   HOH B 566     -16.338 -15.851  -4.350  1.00 52.97           O  
+HETATM 6389  O   HOH B 567     -23.120 -13.368  15.511  1.00 26.72           O  
+HETATM 6390  O   HOH B 568     -20.248 -17.070  17.327  1.00 43.41           O  
+HETATM 6391  O   HOH B 569     -25.266 -16.522  14.517  1.00 38.57           O  
+HETATM 6392  O   HOH B 570     -21.478 -11.798  15.082  1.00 29.78           O  
+HETATM 6393  O   HOH B 571     -27.694 -22.306   6.416  1.00 49.94           O  
+HETATM 6394  O   HOH B 572     -20.178   2.437  -7.086  1.00 70.03           O  
+HETATM 6395  O   HOH B 573     -34.417   5.550  24.581  1.00 48.63           O  
+HETATM 6396  O   HOH B 574     -19.120 -14.781  18.376  1.00 64.04           O  
+HETATM 6397  O   HOH B 575     -20.972  -4.705  -7.645  1.00 45.40           O  
+HETATM 6398  O   HOH B 576     -33.371  -7.990  18.622  1.00 46.45           O  
+HETATM 6399  O   HOH F 253     -15.385  -7.510  32.905  1.00 23.21           O  
+HETATM 6400  O   HOH F 254     -18.323  -7.167  39.878  1.00 24.83           O  
+HETATM 6401  O   HOH F 255     -21.654 -11.905  34.220  1.00 24.55           O  
+HETATM 6402  O   HOH F 256     -36.803  -8.748  29.459  1.00 28.81           O  
+HETATM 6403  O   HOH F 257     -35.791 -26.308  29.610  1.00 35.04           O  
+HETATM 6404  O   HOH F 258     -26.512 -18.684  40.171  1.00 27.90           O  
+HETATM 6405  O   HOH F 259     -20.345 -11.132  28.538  1.00 30.23           O  
+HETATM 6406  O   HOH F 260      -8.800  -2.899  28.133  1.00 30.20           O  
+HETATM 6407  O   HOH F 261     -33.645 -15.057  27.399  1.00 34.25           O  
+HETATM 6408  O   HOH F 262     -17.875 -17.668  34.692  1.00 30.10           O  
+HETATM 6409  O   HOH F 263     -18.575 -20.313  34.900  1.00 31.97           O  
+HETATM 6410  O   HOH F 264     -28.711 -25.834  42.160  1.00 33.80           O  
+HETATM 6411  O   HOH F 265     -22.641 -21.902  40.114  1.00 39.98           O  
+HETATM 6412  O   HOH F 266     -39.048 -16.243  41.349  1.00 33.77           O  
+HETATM 6413  O   HOH F 267     -36.001 -25.835  42.343  1.00 35.68           O  
+HETATM 6414  O   HOH F 268     -41.927 -16.383  35.399  1.00 37.99           O  
+HETATM 6415  O   HOH F 269     -19.921 -10.125  36.530  1.00 36.39           O  
+HETATM 6416  O   HOH F 270     -20.286  -8.948  39.343  1.00 39.17           O  
+HETATM 6417  O   HOH F 271     -44.730 -17.078  38.651  1.00 37.44           O  
+HETATM 6418  O   HOH F 272     -12.749  -7.562  32.744  1.00 34.10           O  
+HETATM 6419  O   HOH F 273      -9.503   0.793  31.058  1.00 37.67           O  
+HETATM 6420  O   HOH F 274     -38.180  -8.310  35.703  1.00 36.20           O  
+HETATM 6421  O   HOH F 275     -25.022  -7.488  46.848  1.00 43.81           O  
+HETATM 6422  O   HOH F 276     -40.412  -8.581  41.053  1.00 40.23           O  
+HETATM 6423  O   HOH F 277     -38.005 -27.942  30.284  1.00 40.02           O  
+HETATM 6424  O   HOH F 278     -25.305 -12.667  43.301  1.00 36.73           O  
+HETATM 6425  O   HOH F 279     -19.869  -1.200  43.213  1.00 41.27           O  
+HETATM 6426  O   HOH F 280     -14.442   3.550  22.418  1.00 42.61           O  
+HETATM 6427  O   HOH F 281     -27.478 -28.071  41.012  1.00 43.18           O  
+HETATM 6428  O   HOH F 282     -19.483 -30.567  34.955  1.00 43.86           O  
+HETATM 6429  O   HOH F 283     -34.778 -28.772  28.633  1.00 42.78           O  
+HETATM 6430  O   HOH F 284     -13.172  -6.538  39.030  1.00 41.27           O  
+HETATM 6431  O   HOH F 285     -15.195 -18.321  36.872  1.00 40.96           O  
+HETATM 6432  O   HOH F 286     -28.043 -17.950  25.160  1.00 45.30           O  
+HETATM 6433  O   HOH F 287     -20.140 -31.716  32.544  1.00 39.18           O  
+HETATM 6434  O   HOH F 288     -23.419 -11.569  45.015  1.00 46.83           O  
+HETATM 6435  O   HOH F 289     -38.328 -10.437  37.228  1.00 42.91           O  
+HETATM 6436  O   HOH F 290     -42.640 -15.668  37.796  1.00 44.20           O  
+HETATM 6437  O   HOH F 291     -15.056 -20.541  38.507  1.00 48.71           O  
+HETATM 6438  O   HOH F 292     -43.187 -41.338  38.934  1.00 64.47           O  
+HETATM 6439  O   HOH F 293     -39.338 -10.245  32.835  1.00 50.32           O  
+HETATM 6440  O   HOH F 294     -38.184 -12.594  30.649  1.00 40.66           O  
+HETATM 6441  O   HOH F 295     -38.601  -0.694  30.880  1.00 44.04           O  
+HETATM 6442  O   HOH F 296     -27.319 -16.791  42.933  1.00 45.80           O  
+HETATM 6443  O   HOH F 297     -41.441 -15.145  40.135  1.00 39.24           O  
+HETATM 6444  O   HOH F 298     -17.847 -18.491  27.718  1.00 43.61           O  
+HETATM 6445  O   HOH F 299     -17.552 -22.096  33.293  1.00 45.94           O  
+HETATM 6446  O   HOH F 300     -38.284 -28.880  41.703  1.00 46.54           O  
+HETATM 6447  O   HOH F 301     -16.987  -6.989  42.112  1.00 46.90           O  
+HETATM 6448  O   HOH F 302     -24.966 -19.538  42.162  1.00 50.39           O  
+HETATM 6449  O   HOH F 303     -26.119  14.397  32.660  1.00 52.69           O  
+HETATM 6450  O   HOH F 304     -25.060 -15.274  43.159  1.00 50.16           O  
+HETATM 6451  O   HOH F 305     -24.385 -11.234  33.608  1.00 77.58           O  
+HETATM 6452  O   HOH F 306     -33.753  -8.297  22.742  1.00 41.12           O  
+HETATM 6453  O   HOH F 307     -33.869 -15.408  46.613  1.00 45.39           O  
+HETATM 6454  O   HOH F 308     -38.856 -19.125  41.689  1.00 44.76           O  
+HETATM 6455  O   HOH F 309     -22.571 -15.540  24.547  1.00 43.25           O  
+HETATM 6456  O   HOH F 310     -30.520 -11.405  46.518  1.00 47.75           O  
+HETATM 6457  O   HOH F 311     -27.121 -16.745  19.637  1.00 57.83           O  
+HETATM 6458  O   HOH F 312     -40.161  -6.490  39.225  1.00 47.34           O  
+HETATM 6459  O   HOH F 313     -40.125  -2.519  47.188  1.00 60.77           O  
+HETATM 6460  O   HOH F 314     -25.261 -17.438  25.356  1.00 48.42           O  
+HETATM 6461  O   HOH F 315     -42.044  -4.769  38.633  1.00 44.56           O  
+HETATM 6462  O   HOH F 316     -39.997 -15.303  43.601  1.00 43.77           O  
+HETATM 6463  O   HOH F 317     -37.027  -6.215  46.550  1.00 68.24           O  
+HETATM 6464  O   HOH F 318     -36.573   6.936  29.272  1.00 47.25           O  
+HETATM 6465  O   HOH F 319     -26.581  12.704  30.335  1.00 55.54           O  
+HETATM 6466  O   HOH F 320     -33.331 -37.211  29.671  1.00 44.41           O  
+HETATM 6467  O   HOH F 321     -40.635  -2.260  38.326  1.00 40.97           O  
+HETATM 6468  O   HOH F 322     -16.846   8.819  41.723  1.00 49.15           O  
+HETATM 6469  O   HOH F 323     -28.895  -7.807  48.241  1.00 44.72           O  
+HETATM 6470  O   HOH F 324     -40.350 -23.278  25.660  1.00 50.68           O  
+HETATM 6471  O   HOH F 325     -17.729   5.741  42.340  1.00 45.79           O  
+HETATM 6472  O   HOH F 326     -15.077  11.604  27.062  1.00 52.95           O  
+HETATM 6473  O   HOH F 327     -14.033  11.021  37.922  1.00 67.94           O  
+HETATM 6474  O   HOH F 328     -35.496   8.334  35.417  1.00 52.80           O  
+HETATM 6475  O   HOH F 329     -18.161 -36.381  32.635  1.00 71.44           O  
+HETATM 6476  O   HOH F 330     -20.740   9.390  23.634  1.00 48.62           O  
+HETATM 6477  O   HOH F 331     -13.867  12.838  29.560  1.00 53.41           O  
+HETATM 6478  O   HOH F 332     -18.947 -34.056  31.364  1.00 52.97           O  
+HETATM 6479  O   HOH F 333     -40.294  -8.332  45.768  1.00 46.34           O  
+HETATM 6480  O   HOH F 334     -27.519 -12.671  44.793  1.00 53.02           O  
+HETATM 6481  O   HOH F 335     -13.256  13.314  43.006  1.00 70.15           O  
+HETATM 6482  O   HOH F 336     -14.103   3.064  19.963  1.00 50.68           O  
+HETATM 6483  O   HOH F 337     -23.065 -17.418  43.121  1.00 54.24           O  
+HETATM 6484  O   HOH F 338     -25.534 -32.721  28.323  1.00 49.69           O  
+HETATM 6485  O   HOH F 339     -43.495 -24.064  40.697  1.00 43.67           O  
+HETATM 6486  O   HOH F 340     -38.870  -8.290  30.967  1.00 49.50           O  
+HETATM 6487  O   HOH F 341      -7.433   4.566  18.876  1.00 52.35           O  
+HETATM 6488  O   HOH F 342     -36.577   3.474  40.744  1.00 50.21           O  
+HETATM 6489  O   HOH F 343     -28.805  11.610  31.291  1.00 48.91           O  
+HETATM 6490  O   HOH F 344     -13.584 -14.001  39.264  1.00 50.32           O  
+HETATM 6491  O   HOH F 345     -23.409 -39.904  38.861  1.00 46.03           O  
+CONECT  228 6040                                                                
+CONECT 2030 6093                                                                
+CONECT 2061 6093                                                                
+CONECT 3234 6094                                                                
+CONECT 6040  228 6043 6153 6193                                                 
+CONECT 6040 6247 6253                                                           
+CONECT 6041 6042 6043 6044 6046                                                 
+CONECT 6042 6041                                                                
+CONECT 6043 6040 6041                                                           
+CONECT 6044 6041                                                                
+CONECT 6045 6046 6047 6048 6049                                                 
+CONECT 6046 6041 6045                                                           
+CONECT 6047 6045                                                                
+CONECT 6048 6045                                                                
+CONECT 6049 6045 6050                                                           
+CONECT 6050 6049 6051                                                           
+CONECT 6051 6050 6052 6053                                                      
+CONECT 6052 6051 6057                                                           
+CONECT 6053 6051 6054 6055                                                      
+CONECT 6054 6053 6069                                                           
+CONECT 6055 6053 6056 6057                                                      
+CONECT 6056 6055                                                                
+CONECT 6057 6052 6055 6058                                                      
+CONECT 6058 6057 6059 6068                                                      
+CONECT 6059 6058 6060                                                           
+CONECT 6060 6059 6061                                                           
+CONECT 6061 6060 6062 6068                                                      
+CONECT 6062 6061 6063 6064                                                      
+CONECT 6063 6062                                                                
+CONECT 6064 6062 6065                                                           
+CONECT 6065 6064 6066 6067                                                      
+CONECT 6066 6065                                                                
+CONECT 6067 6065 6068                                                           
+CONECT 6068 6058 6061 6067                                                      
+CONECT 6069 6054 6070 6071 6072                                                 
+CONECT 6070 6069                                                                
+CONECT 6071 6069                                                                
+CONECT 6072 6069                                                                
+CONECT 6073 6074                                                                
+CONECT 6074 6073 6075 6076                                                      
+CONECT 6075 6074 6078                                                           
+CONECT 6076 6074 6077                                                           
+CONECT 6077 6076 6078 6091                                                      
+CONECT 6078 6075 6077 6079                                                      
+CONECT 6079 6078 6080                                                           
+CONECT 6080 6079 6081                                                           
+CONECT 6081 6080 6082                                                           
+CONECT 6082 6081 6083                                                           
+CONECT 6083 6082 6084                                                           
+CONECT 6084 6083 6085 6086                                                      
+CONECT 6085 6084                                                                
+CONECT 6086 6084 6087                                                           
+CONECT 6087 6086 6088 6089                                                      
+CONECT 6088 6087                                                                
+CONECT 6089 6087 6090                                                           
+CONECT 6090 6089 6091                                                           
+CONECT 6091 6077 6090 6092                                                      
+CONECT 6092 6091                                                                
+CONECT 6093 2030 2061                                                           
+CONECT 6094 3234 6097 6339 6385                                                 
+CONECT 6094 6389 6392                                                           
+CONECT 6095 6096 6097 6098 6100                                                 
+CONECT 6096 6095                                                                
+CONECT 6097 6094 6095                                                           
+CONECT 6098 6095                                                                
+CONECT 6099 6100 6101 6102 6103                                                 
+CONECT 6100 6095 6099                                                           
+CONECT 6101 6099                                                                
+CONECT 6102 6099                                                                
+CONECT 6103 6099 6104                                                           
+CONECT 6104 6103 6105                                                           
+CONECT 6105 6104 6106 6107                                                      
+CONECT 6106 6105 6111                                                           
+CONECT 6107 6105 6108 6109                                                      
+CONECT 6108 6107 6123                                                           
+CONECT 6109 6107 6110 6111                                                      
+CONECT 6110 6109                                                                
+CONECT 6111 6106 6109 6112                                                      
+CONECT 6112 6111 6113 6122                                                      
+CONECT 6113 6112 6114                                                           
+CONECT 6114 6113 6115                                                           
+CONECT 6115 6114 6116 6122                                                      
+CONECT 6116 6115 6117 6118                                                      
+CONECT 6117 6116                                                                
+CONECT 6118 6116 6119                                                           
+CONECT 6119 6118 6120 6121                                                      
+CONECT 6120 6119                                                                
+CONECT 6121 6119 6122                                                           
+CONECT 6122 6112 6115 6121                                                      
+CONECT 6123 6108 6124 6125 6126                                                 
+CONECT 6124 6123                                                                
+CONECT 6125 6123                                                                
+CONECT 6126 6123                                                                
+CONECT 6127 6128                                                                
+CONECT 6128 6127 6129 6130                                                      
+CONECT 6129 6128 6132                                                           
+CONECT 6130 6128 6131                                                           
+CONECT 6131 6130 6132 6145                                                      
+CONECT 6132 6129 6131 6133                                                      
+CONECT 6133 6132 6134                                                           
+CONECT 6134 6133 6135                                                           
+CONECT 6135 6134 6136                                                           
+CONECT 6136 6135 6137                                                           
+CONECT 6137 6136 6138                                                           
+CONECT 6138 6137 6139 6140                                                      
+CONECT 6139 6138                                                                
+CONECT 6140 6138 6141                                                           
+CONECT 6141 6140 6142 6143                                                      
+CONECT 6142 6141                                                                
+CONECT 6143 6141 6144                                                           
+CONECT 6144 6143 6145                                                           
+CONECT 6145 6131 6144 6146                                                      
+CONECT 6146 6145                                                                
+CONECT 6153 6040                                                                
+CONECT 6193 6040                                                                
+CONECT 6247 6040                                                                
+CONECT 6253 6040                                                                
+CONECT 6339 6094                                                                
+CONECT 6385 6094                                                                
+CONECT 6389 6094                                                                
+CONECT 6392 6094                                                                
+MASTER      668    0    7   41   12    0   23    6 6463    4  121   60          
+END                                                                             
diff --git a/modules/mol/base/src/chain_type.cc b/modules/mol/base/src/chain_type.cc
index 6694aa017ab0c7cf89ba6e8d5cce6d2b495940f2..aa0715fe58d3003755b42d6f5b9c9081943b601d 100644
--- a/modules/mol/base/src/chain_type.cc
+++ b/modules/mol/base/src/chain_type.cc
@@ -59,7 +59,9 @@ ChainType ChainTypeFromString(StringRef identifier)
   } else if (StringRef("oligosaccharide", 15) == identifier) {
     return CHAINTYPE_OLIGOSACCHARIDE;
   } else if (StringRef("other", 5) == identifier) {
-    return CHAINTYPE_UNKNOWN;
+    // According to the mmCIF dictionary, "other" only exists in
+    // _entity_poly.type. Therefore, "other" can only be a generic polymer.
+    return CHAINTYPE_POLY;
   }
 
   throw Error("Unrecognised chain type descriptor found: '" +
@@ -76,6 +78,8 @@ String StringFromChainType(ChainType type)
 {
   // chain types as found in the entity category of a mmcif file
   if (CHAINTYPE_POLY == type) {
+    // "polymer" in _entity.type
+    // "other" in _entity_poly.type
     return "polymer";
   } else if (CHAINTYPE_NON_POLY == type) {
     return "non-polymer";
@@ -104,8 +108,10 @@ String StringFromChainType(ChainType type)
     return "cyclic-pseudo-peptide";
   } else if (CHAINTYPE_POLY_PEPTIDE_DN_RN == type) {
     return "peptide nucleic acid";
+    // chain types as found in the pdbx_entity_branch category of a mmcif file
   } else if (CHAINTYPE_OLIGOSACCHARIDE == type) {
     return "oligosaccharide";
+    // other...
   } else if (CHAINTYPE_UNKNOWN == type) {
     return "other";
   }
@@ -115,4 +121,63 @@ String StringFromChainType(ChainType type)
   throw Error(ss.str());
 }
 
+String EntityTypeFromChainType(ChainType type) {
+  switch(type) {
+     case ost::mol::CHAINTYPE_POLY: return "polymer";
+     case ost::mol::CHAINTYPE_NON_POLY: return "non-polymer";
+     case ost::mol::CHAINTYPE_WATER: return "water";
+     case ost::mol::CHAINTYPE_POLY_PEPTIDE_D: return "polymer";
+     case ost::mol::CHAINTYPE_POLY_PEPTIDE_L: return "polymer";
+     case ost::mol::CHAINTYPE_POLY_DN: return "polymer";
+     case ost::mol::CHAINTYPE_POLY_RN: return "polymer";
+     case ost::mol::CHAINTYPE_POLY_SAC_D: return "polymer";
+     case ost::mol::CHAINTYPE_POLY_SAC_L: return "polymer";
+     case ost::mol::CHAINTYPE_POLY_DN_RN: return "polymer";
+     case ost::mol::CHAINTYPE_MACROLIDE: return "macrolide";         
+     case ost::mol::CHAINTYPE_CYCLIC_PSEUDO_PEPTIDE: return "polymer";
+     case ost::mol::CHAINTYPE_POLY_PEPTIDE_DN_RN: return "polymer";
+     case ost::mol::CHAINTYPE_BRANCHED: return "branched";
+     case ost::mol::CHAINTYPE_OLIGOSACCHARIDE: return "branched";
+     default: {
+       std::stringstream ss;
+       ss <<"Unknown ChainType item found: '" << type << "'!";
+       throw Error(ss.str());
+     }
+  }
+
+}
+
+String EntityPolyTypeFromChainType(ChainType type) {
+  switch(type) {
+     case ost::mol::CHAINTYPE_POLY: return "other";
+     case ost::mol::CHAINTYPE_POLY_PEPTIDE_D: return "polypeptide(D)";
+     case ost::mol::CHAINTYPE_POLY_PEPTIDE_L: return "polypeptide(L)";
+     case ost::mol::CHAINTYPE_POLY_DN: return "polydeoxyribonucleotide";
+     case ost::mol::CHAINTYPE_POLY_RN: return "polyribonucleotide";
+     case ost::mol::CHAINTYPE_POLY_SAC_D: return "other"; // older dictionaries have "polysaccharide(D)"
+     case ost::mol::CHAINTYPE_POLY_SAC_L: return "other"; // older dictionaries have "polysaccharide(L)"
+     case ost::mol::CHAINTYPE_POLY_DN_RN: return "polydeoxyribonucleotide/polyribonucleotide hybrid";
+     case ost::mol::CHAINTYPE_CYCLIC_PSEUDO_PEPTIDE: return "cyclic-pseudo-peptide";
+     case ost::mol::CHAINTYPE_POLY_PEPTIDE_DN_RN: return "peptide nucleic acid";
+     default: {
+       std::stringstream ss;
+       ss << "Cannot return entity poly type from chain of type: '" << type << "'!";
+       throw Error(ss.str());
+     }
+  }
+}
+
+String BranchedTypeFromChainType(ChainType type) {
+  switch(type) {
+     case ost::mol::CHAINTYPE_BRANCHED: return "oligosaccharide"; // the only one
+     case ost::mol::CHAINTYPE_OLIGOSACCHARIDE: return "oligosaccharide";
+     default: {
+       std::stringstream ss;
+       ss << "Cannot return branched type from chain of type: '" << type << "'!";
+       throw Error(ss.str());
+     }
+  }
+
+}
+
 }} //ns
diff --git a/modules/mol/base/src/chain_type.hh b/modules/mol/base/src/chain_type.hh
index 08ce4dcc6462a726a367eaf34708b789d684dcc0..6420f01434224e724c229e51e1841a54744f6282 100644
--- a/modules/mol/base/src/chain_type.hh
+++ b/modules/mol/base/src/chain_type.hh
@@ -28,6 +28,11 @@
 namespace ost { namespace mol {
 
 /// \enum different kinds of chains
+///
+/// Warning: this class mixes vocabulary from _entity.type and
+// _entity_poly.type, which is more detailed. As a result it is not a 1:1
+// mapping and cannot be used to to read/write mmCIF entity types accurately.
+
 typedef enum {
   CHAINTYPE_POLY,           ///< polymer
   CHAINTYPE_NON_POLY,       ///< non-polymer
@@ -45,7 +50,8 @@ typedef enum {
   CHAINTYPE_CYCLIC_PSEUDO_PEPTIDE,  ///< cyclic-pseudo-peptide
   CHAINTYPE_POLY_PEPTIDE_DN_RN,     ///< peptide nucleic acid
   CHAINTYPE_BRANCHED,               ///< carbohydrate
-  CHAINTYPE_OLIGOSACCHARIDE,        ///< oligosaccharide (branched carbohydrate)
+  CHAINTYPE_OLIGOSACCHARIDE,        ///< oligosaccharide (branched carbohydrate,
+                                    ///< i.e. _entity.type is strictly 'branched')
   CHAINTYPE_N_CHAINTYPES    ///< no. of chain types
 } ChainType;
 
@@ -73,6 +79,55 @@ ChainType DLLEXPORT_OST_MOL ChainTypeFromString(const String& identifier);
 ///         unknown type
 String DLLEXPORT_OST_MOL StringFromChainType(ChainType type);
 
+/// \brief Return _entity.type consistent with respective mmCIF vocabulary
+///        (mmcif_pdbx_v50):
+///        - branched
+///        - macrolide
+///        - non-polymer
+///        - polymer
+///        - water
+///
+///        For consistency with older vocabularies, CHAINTYPE_POLY_SAC_D
+///        and CHAINTYPE_POLY_SAC_L return "polymer"
+///
+/// \param type ChainType to be translated
+///
+/// \return String corresponding to the input, throws a ost::Error on
+///         unknown type
+String DLLEXPORT_OST_MOL EntityTypeFromChainType(ChainType type);
+
+/// \brief Return _entity_poly.type consistent with mmCIF dictionary
+///        (mmcif_pdbx_v50):
+///        - cyclic-pseudo-peptide 	
+///        - other 	
+///        - peptide nucleic acid 	
+///        - polydeoxyribonucleotide 	
+///        - polydeoxyribonucleotide/polyribonucleotide hybrid 	
+///        - polypeptide(D) 	
+///        - polypeptide(L) 	
+///        - polyribonucleotide
+///
+///        For consistency with older dictionaries, CHAINTYPE_POLY_SAC_D
+///        and CHAINTYPE_POLY_SAC_L are still accepted but return "other".
+///        Older dictionaries still had "polysaccharide(D)" and
+///        "polysaccharide(L)""
+///
+/// \param type ChainType to be translated
+///
+/// \return String corresponding to the input, throws a ost::Error on
+///         unknown type or if it's not of _entity.type polymer
+String DLLEXPORT_OST_MOL EntityPolyTypeFromChainType(ChainType type);
+
+/// \brief Return pdbx_entity_branch.type consistent with mmCIF dictionary
+///        (mmcif_pdbx_v50):
+///        - oligosaccharide	
+///
+/// \param type ChainType to be translated
+///
+/// \return String corresponding to the input, throws a ost::Error on
+///         unknown type or if it's not of _entity.type branched
+String DLLEXPORT_OST_MOL BranchedTypeFromChainType(ChainType type);
+
 }} //ns
 
 #endif
diff --git a/modules/mol/base/src/chem_class.hh b/modules/mol/base/src/chem_class.hh
index efd838679a63a145164805143c3b84bc3ef1bf0f..2146b300df44586b13dbe0d479ed4922b48ba9db 100644
--- a/modules/mol/base/src/chem_class.hh
+++ b/modules/mol/base/src/chem_class.hh
@@ -26,61 +26,60 @@ namespace ost { namespace mol {
 
 struct DLLEXPORT ChemClass {
 
-  const static char PEPTIDE_LINKING   ='P';
-  const static char D_PEPTIDE_LINKING ='D';
-  const static char L_PEPTIDE_LINKING ='L';
-  const static char RNA_LINKING       ='R';
-  const static char DNA_LINKING       ='S';
-  const static char NON_POLYMER       ='N';
-  const static char L_SACCHARIDE      ='X';
-  const static char D_SACCHARIDE      ='Y';
-  const static char SACCHARIDE        ='Z';
-  const static char WATER             ='W';
-  const static char UNKNOWN           ='U';
+  typedef enum {
+    PEPTIDE_LINKING   ='P',
+    D_PEPTIDE_LINKING ='D',
+    L_PEPTIDE_LINKING ='L',
+    RNA_LINKING       ='R',
+    DNA_LINKING       ='S',
+    NON_POLYMER       ='N',
+    L_SACCHARIDE      ='X',
+    D_SACCHARIDE      ='Y',
+    SACCHARIDE        ='Z',
+    WATER             ='W',
+    UNKNOWN           ='U'
+  } Type;
   
-  // for backward compatibility to 1.1 and earlier
-  const static char PeptideLinking   =PEPTIDE_LINKING;
-  const static char DPeptideLinking  =D_PEPTIDE_LINKING;
-  const static char LPeptideLinking  =L_PEPTIDE_LINKING;
-  const static char RNALinking       =RNA_LINKING;  
-  const static char DNALinking       =DNA_LINKING;    
-  const static char NonPolymer       =NON_POLYMER;
-  const static char LSaccharide      =L_SACCHARIDE;
-  const static char DSaccharide      =D_SACCHARIDE;    
-  const static char Saccharide       =SACCHARIDE;
-  const static char Water            =WATER;
-  const static char Unknown          =UNKNOWN;
-  explicit ChemClass(char chem_class)
-    : chem_class_(chem_class) {
-  }
+  explicit ChemClass(Type chem_class): chem_class_(chem_class) { }
+
+  explicit ChemClass(char type): chem_class_(Type(type)) { }
+
+  ChemClass(): chem_class_(UNKNOWN) { }
 
-  ChemClass()
-    : chem_class_(UNKNOWN) {
-  }
   bool operator==(const ChemClass& cc) const {
-    return cc.chem_class_==chem_class_;
+    return cc.chem_class_ == chem_class_;
   }
 
   bool operator!=(const ChemClass& cc) const {
-    return !this->operator==(cc);
+    return !this->operator == (cc);
   }
 
   bool IsPeptideLinking() const {
-    return (chem_class_==ChemClass::PEPTIDE_LINKING ||
-            chem_class_==ChemClass::D_PEPTIDE_LINKING ||
-            chem_class_==ChemClass::L_PEPTIDE_LINKING);
+    return (chem_class_ == PEPTIDE_LINKING ||
+            chem_class_ == D_PEPTIDE_LINKING ||
+            chem_class_ == L_PEPTIDE_LINKING);
   }
   bool IsNucleotideLinking() const {
-    return (chem_class_==ChemClass::DNA_LINKING || 
-            chem_class_==ChemClass::RNA_LINKING);
+    return (chem_class_ == DNA_LINKING || 
+            chem_class_ == RNA_LINKING);
   }
   
-  bool IsWater() const { return chem_class_==ChemClass::WATER; }
+  bool IsWater() const {
+    return chem_class_ == WATER;
+  }
+
   operator char() const {
     return chem_class_;
   }
+
+  bool IsSaccharide() const {
+    return (chem_class_ == SACCHARIDE ||
+            chem_class_ == L_SACCHARIDE ||
+            chem_class_ == D_SACCHARIDE);
+  }
+
 private:
-  char chem_class_;
+  Type chem_class_;
 };
 
 }} // ns
diff --git a/modules/mol/base/src/impl/pointer_iterator.hh b/modules/mol/base/src/impl/pointer_iterator.hh
index b8c679df84ae1c11d5a1d38375fe8f385bbde2ba..098cb2270174946327e8fca35fa14905ad00c686 100644
--- a/modules/mol/base/src/impl/pointer_iterator.hh
+++ b/modules/mol/base/src/impl/pointer_iterator.hh
@@ -24,7 +24,14 @@
 namespace ost { namespace mol { namespace impl {
 
 template <typename T>
-class pointer_it :  public std::iterator<std::forward_iterator_tag, T>{
+class pointer_it {
+
+  using iterator_category = std::forward_iterator_tag;
+  using value_type = T;
+  using difference_type = std::ptrdiff_t;
+  using pointer = T*;
+  using reference = T&;
+
 public:
   pointer_it(T* s): s_(s) { }
   
diff --git a/modules/mol/base/tests/test_chain.cc b/modules/mol/base/tests/test_chain.cc
index f965fced69eb87d610baec27f4830e8d82202369..bbc563a8b9bc8601b657b8064852ebbfd18c9871 100644
--- a/modules/mol/base/tests/test_chain.cc
+++ b/modules/mol/base/tests/test_chain.cc
@@ -367,7 +367,7 @@ BOOST_AUTO_TEST_CASE(chain_type)
    BOOST_CHECK(ChainTypeFromString(
                       "polydeoxyribonucleotide/polyribonucleotide hybrid") ==
                CHAINTYPE_POLY_DN_RN);
-   BOOST_CHECK(ChainTypeFromString("other") == CHAINTYPE_UNKNOWN);
+   BOOST_CHECK(ChainTypeFromString("other") == CHAINTYPE_POLY);
    BOOST_CHECK(ChainTypeFromString("macrolide") == CHAINTYPE_MACROLIDE);
    BOOST_CHECK(ChainTypeFromString("cyclic-pseudo-peptide") ==
                CHAINTYPE_CYCLIC_PSEUDO_PEPTIDE);
diff --git a/modules/seq/base/src/aligned_column_iterator.hh b/modules/seq/base/src/aligned_column_iterator.hh
index 72fba01a8a56b7ba2d52e36ee876abc3ce9fef9a..91dd301e41bd6d8711ef0c6095cce25b1dc644ae 100644
--- a/modules/seq/base/src/aligned_column_iterator.hh
+++ b/modules/seq/base/src/aligned_column_iterator.hh
@@ -26,8 +26,14 @@
  */
 namespace ost { namespace seq {
 
-class AlignedColumnIterator : public std::iterator<std::forward_iterator_tag,
-                                                   AlignedColumn> {
+class AlignedColumnIterator {
+
+  using iterator_category = std::forward_iterator_tag;
+  using value_type = AlignedColumn;
+  using difference_type = std::ptrdiff_t;
+  using pointer = AlignedColumn*;
+  using reference = AlignedColumn&;
+
 private:
   void UpdateVal()
   {
diff --git a/modules/seq/base/src/impl/sequence_list_iterator.hh b/modules/seq/base/src/impl/sequence_list_iterator.hh
index c798e92ab20fa8425fde0e643d717be95f7ad674..72b819a197c0995e140649e43d2cf310050e61d0 100644
--- a/modules/seq/base/src/impl/sequence_list_iterator.hh
+++ b/modules/seq/base/src/impl/sequence_list_iterator.hh
@@ -28,12 +28,18 @@ namespace ost { namespace seq { namespace impl {
 
 /// \internal
 template <typename T, typename I>
-class TEMPLATE_EXPORT SequenceListIterator 
-  : public std::iterator<std::random_access_iterator_tag, T>{
+class TEMPLATE_EXPORT SequenceListIterator {
 public:
-  typedef T ValueType;
-  typedef I IteratorType;
-  typedef SequenceListIterator<T, I> ClassType;
+  using ValueType = T;
+  using IteratorType = I;
+  using ClassType = SequenceListIterator<T, I>;
+
+  using iterator_category = std::random_access_iterator_tag;
+  using value_type = T; // duplicate
+  using difference_type = std::ptrdiff_t;
+  using pointer = T*;
+  using reference = T&;
+
 protected:
   void UpdateVal()
   {
diff --git a/singularity/Singularity b/singularity/Singularity
index bc04d900abcd31a9e93314ea46f93d34eace5d4a..57dee2eb53faad64c77557d7ddc53e03bb3c90ba 100644
--- a/singularity/Singularity
+++ b/singularity/Singularity
@@ -1,5 +1,5 @@
 BootStrap: docker
-From: registry.scicore.unibas.ch/schwede/openstructure:2.6.1-jammy
+From: registry.scicore.unibas.ch/schwede/openstructure:2.7.0-jammy
 %post
 ##############################################################################
 # POST