diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 35d978d02d3836d420e2f2b09c2f925e867918cb..6476bce78f8fc3708d528125e9090ba470b0e0dc 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -6,77 +6,59 @@
 stages:
   - test
 
-# CentOS7 STAGE
-test:centos7.3:
+# Ubuntu22.04 STAGE
+test:ubuntu22.04:
   stage: test
-  image: centos:7.3.1611
+  image: ubuntu:22.04
   before_script:
-    - echo "Running centos7.3 'before_script'..."
-    - yum -y -q -e 0 install tcl
-    - yum -y -q -e 0 install glibc-common
-    - yum -y -q -e 0 install glibc-devel
-    - yum -y -q -e 0 install make
-    - yum -y -q -e 0 install libicu
-    - yum -y -q -e 0 install libjpeg-turbo
-    - yum -y -q -e 0 install freetype
-    - yum -y -q -e 0 install openssl
-    - mkdir -p /scicore/soft/modules
-    - ln -s /export/soft/apps/centos7/generic /scicore/soft/apps
-    - 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/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-2021a
-    - module load networkx/2.5.1-foss-2021a
-    - echo "... done running centos7.3 'before_script'."
+    - echo "Running ubuntu22.04 'before_script'..."
+    - apt-get update -y
+    - apt-get install -y cmake
+    - apt-get install -y g++
+    - apt-get install -y wget
+    - apt-get install -y libsqlite3-dev
+    - apt-get install -y sip-dev
+    - apt-get install -y libtiff-dev
+    - apt-get install -y libfftw3-dev
+    - apt-get install -y libeigen3-dev
+    - apt-get install -y libboost-all-dev
+    - apt-get install -y libpng-dev
+    - apt-get install -y python3-all
+    - apt-get install -y python3-numpy
+    - apt-get install -y python3-scipy
+    - apt-get install -y python3-networkx
+    - apt-get install -y clustalw
+    - apt-get install -y voronota
+    - apt-get install -y libopenmm-dev
+    - apt-get install -y libparasail-dev
+    - echo "... done running ubuntu22.04 'before_script'."
   script:
-  - echo "Testing on CentOS 7..."
+  - echo "Testing on Ubuntu 22.04..."
   - echo "    Building OST..."
   - mkdir build-ci
   - cd build-ci
-  - cmake .. -DENABLE_MM=1
-             -DOPEN_MM_LIBRARY=$EBROOTOPENMM/lib/libOpenMM.so
-             -DOPEN_MM_PLUGIN_DIR=$EBROOTOPENMM/lib/plugins
-             -DOPEN_MM_INCLUDE_DIR=$EBROOTOPENMM/include
-             -DCOMPILE_TMTOOLS=1
-             -DENABLE_INFO=OFF
-             -DENABLE_GFX=OFF
+  - cmake .. -DOPTIMIZE=ON
+             -DENABLE_GFX=ON
              -DENABLE_GUI=OFF
-             -DUSE_RPATH=1
-             -DPython_ROOT_DIR=$EBROOTPYTHON
-             -DEIGEN3_INCLUDE_DIR=$EBROOTEIGEN/include
-             -DFFTW_LIBRARY=$EBROOTFFTW/lib/libfftw3f.a
-             -DFFTW_INCLUDE_DIR=$EBROOTFFTW/include
-             -DSQLITE3_LIBRARY=$EBROOTSQLITE/lib/libsqlite3.so
-             -DSQLITE3_INCLUDE_DIR=$EBROOTSQLITE/include
-             -DBOOST_ROOT=$EBROOTBOOST
-             -DPNG_LIBRARY=$EBROOTLIBPNG/lib/libpng.so
-             -DPNG_PNG_INCLUDE_DIR=$EBROOTLIBPNG/include
-             -DZLIB_LIBRARY=$EBROOTZLIB/lib/libz.so
-             -DZLIB_INCLUDE_DIR=$EBROOTZLIB/include
-             -DTIFF_INCLUDE_DIR=$EBROOTLIBTIFF/include
-             -DTIFF_LIBRARY=$EBROOTLIBTIFF/lib/libtiff.so
-             -DZLIB_INCLUDE_DIR=$EBROOTZLIB/include
-             -DZLIB_LIBRARY=$EBROOTZLIB/lib/libz.so
-             -DOPTIMIZE=1
-             -DCMAKE_C_FLAGS='-L${EBROOTLIBPNG}/lib/ -L${EBROOTLIBTIFF}/lib/ -L${EBROOTZLIB}/lib/ -isystem ${EBROOTBOOST}/include -isystem ${EBROOTOPENMM}/include'
-             -DCMAKE_CXX_FLAGS='-L${EBROOTLIBPNG}/lib/ -L${EBROOTLIBTIFF}/lib/ -L${EBROOTZLIB}/lib/ -isystem ${EBROOTBOOST}/include -isystem ${EBROOTOPENMM}/include'
-             -DCMAKE_EXE_LINKER_FLAGS=" -pthread"
+             -DENABLE_INFO=OFF
+             -DENABLE_MM=1
+             -DOPEN_MM_PLUGIN_DIR=/usr/lib/x86_64-linux-gnu/openmm
+             -DENABLE_PARASAIL=1
   - make -j 2
   - echo "    ... done building OST."
-  - echo "    Running unit tests for OST..."  
+  - echo "    Downloading chemical compounds..."
+  - wget ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
+  - echo "    ... done downloading compounds"
+  - echo "    Building a compound library..."
+  - stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb -i
+  - stage/bin/chemdict_tool update ../modules/conop/data/charmm.cif compounds.chemlib charmm
+  - echo "    ... done building the compound lib."
+  - echo "    Building OST with the compound lib..."
+  - cmake .. -DCOMPOUND_LIB=compounds.chemlib
+  - make -j 2
+  - echo "    ... done building OST with the compound library..."
+  - echo "    Running unit tests for OST..."
   - make check
   - echo "    ... done running unit tests for OST..." 
-  - echo "... done testing on CentOS 7."
+  - echo "... done testing on Ubuntu 22.04."
+ 
diff --git a/CHANGELOG.txt b/CHANGELOG.txt
index 7fa72744ab8b0779c24e9f1a12418f72c903e4c8..ef6d7297c4ad593b5988e81ecbd21a7e2c58ca3e 100644
--- a/CHANGELOG.txt
+++ b/CHANGELOG.txt
@@ -1,3 +1,58 @@
+Changes in Release 2.8.0
+--------------------------------------------------------------------------------
+
+ * heavy water (DOD) is now recognised as 'water' instead of 'non-polymer' by
+   the compounds library.
+ * Added a '--version' argument to the 'ost' executable
+ * SEQRES information is now read from the entity_poly_seq category in mmCIF.
+   The canonical as well as semi-canonical (with 3 letter-codes in bracket)
+   SEQRES are now available from the MMCifInfo object. The
+   (Get|Set)ReadCanonicalSeqRes (Get|Set)ReadSeqRes methods no longer exist.
+ * Disabled numpy support in C++ layer to simplify build system. Some exotic
+   OST functionality directly accessed Python numpy arrays from the C++ layer
+   which required to compile against numpy headers.
+ * Introduce GDT score which is equivalent to LGA (99.2% of CASP15 TS models
+   score within 3 GDTTS points when compared to LGA results).
+   Oligo/RNA support comes for free when using the ost.mol.alg.scoring.Scorer
+   object.
+ * Introduce ilDDT score in scoring.Scorer and compare-structures action.
+   It's an all atom lDDT score which only considers interface contacts.
+ * Rigid superposition based scores (RMSD, GDT) in ost.mol.alg.scoring.Scorer
+   now use RMSD based chain mapping when scoring oligos.
+ * scoring.Scorer and compare-structures action can now optionally enable
+   peptide specific parameterizations as defined by the CAPRI community for
+   DockQ related scores (fnat, fnonnat, irmsd, lrmsd). 
+ * Ligand scoring refactoring. lDDT-PLI and symmetry corrected RMSD are now
+   completely separated and this comes with API changes. This also affects
+   trg/mdl ligand assignment which now differs between the two. lDDT-PLI
+   definition has been changed and slightly different results can be
+   expected.
+ * Breaking changes in compare-ligand-structures action output - run
+   'ost compare-ligand-structures -h' for more information.
+ * Added 'full_bs_search' argument in ligand scoring. Binding sites for
+   symmetry corrected RMSD computation are now searched by only considering
+   polymer chains in proximity of ligands to speed up computations on large
+   complexes. The old behavior can be restored by enabling this flag.
+ * Added model contacts in lDDT. lDDT is not symmetric in a sense that
+   added/wrong contacts in the model do not penalize the score. lDDT now comes
+   with a flag to add such contacts, i.e. contacts between atom pairs in the
+   model that are within the specified lDDT threshold (usually 15A), IF the
+   respective atom pair is also present in the target.
+ * lDDT-PLI can optionally use the new added mdl contacts feature. Think of
+   nasty loops that interact with the ligand in the model which would not be
+   penalized by classic lDDT!
+ * Remove seq.alg.MATCH and seq.alg.IDENTITY preset substitution matrices
+ * Enable parasail (https://github.com/jeffdaily/parasail) as drop-in
+   replacement for naive LocalAlign/GlobalAlign/SemiGlobalAlign implementations.
+   Must be enabled at compile time - see installation instructions.
+ * Alignments in ChainMapper now use SemiGlobalAlign instead of GlobalAlign
+   strategy in order to improve the alignment of terminal regions. 
+ * ChainMapper.GetMapping now uses backbone only lDDT with inclusion radius
+   30A as target function if nucleotide chains are present. Protein only
+   structures still use QS-score as target function as before.
+ * Remove ost.io.IoProfile.quack_mode property
+ * Several bug fixes and improvements.
+
 Changes in Release 2.7.0
 --------------------------------------------------------------------------------
 
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 9fd6b1c0339e3108d6a60d346ec4b6b82bcdb2ff..1ff94f97da8a9eced92f710db9139ef91150ea2e 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -14,7 +14,7 @@ cmake_policy(SET CMP0060 NEW)
 project(OpenStructure CXX C)
 set (CMAKE_EXPORT_COMPILE_COMMANDS 1)
 set (OST_VERSION_MAJOR 2)
-set (OST_VERSION_MINOR 7)
+set (OST_VERSION_MINOR 8)
 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)
@@ -36,8 +36,6 @@ option(OPENGLPREFERENCE_LEGACY "whether to use the OpenGL Legacy GL implementati
        OFF)
 option(ENABLE_INFO "whether openstructure should be compiled with support for the info library"
        ON)
-option(USE_NUMPY "whether numpy support is added"
-      OFF)
 option(USE_DOUBLE_PRECISION "whether to compile in double precision" 
        OFF)
 option(ENABLE_SPNAV "whether 3DConnexion devices should be supported"
@@ -48,6 +46,7 @@ option(ENABLE_STATIC "whether static libraries should be compiled" OFF)
 option(UBUNTU_LAYOUT "whether Debian/Ubuntu's lib and libexec directory layout should be used" OFF)
 option(HIDDEN_VISIBILITY "on gcc, use -fvisibility=hidden" OFF)
 option(ENABLE_MM "whether openmm support is added" OFF)
+option(ENABLE_PARASAIL, "whether parasail alignment library should be included" OFF)
 
 if (CXX)
   set(CMAKE_CXX_COMPILER ${CXX})
@@ -117,11 +116,6 @@ if (USE_SHADER)
 else()
   set(_SHADER OFF)
 endif()
-if (USE_NUMPY)
-  set(_NUMPY ON)
-else()
-  set(_NUMPY OFF)
-endif()
 if (COMPILE_TMTOOLS)
   set(_TM_TOOLS ON)
 else()
@@ -137,6 +131,11 @@ if(ENABLE_MM)
 else()
   set(_OPENMM OFF)
 endif()
+if(ENABLE_PARASAIL)
+  set(_PARASAIL ON)
+else()
+  set(_PARASAIL OFF)
+endif()
 
 
 if (UBUNTU_LAYOUT)
@@ -228,10 +227,6 @@ find_package(PNG REQUIRED)
 find_package(FFTW REQUIRED)
 find_package(TIFF REQUIRED)
 
-if(USE_NUMPY)
-  find_package(Numpy REQUIRED)
-endif()
-
 if(ENABLE_MM)
   find_package(OpenMM REQUIRED)
   set(_OPENMM_PLUGINS "${OPEN_MM_PLUGIN_DIR}")
@@ -239,6 +234,10 @@ else(ENABLE_MM)
   set(_OPENMM_PLUGINS "NONE")
 endif(ENABLE_MM)
 
+if(ENABLE_PARASAIL)
+  find_package(Parasail REQUIRED)
+endif(ENABLE_PARASAIL)
+
 if (ENABLE_STATIC)
   set(Boost_LIBRARIES)
   set(Boost_USE_STATIC_LIBS ON)
@@ -301,10 +300,7 @@ include_directories(${Boost_INCLUDE_DIRS}
                     ${PNG_INCLUDE_DIRS}
                     ${OPEN_MM_INCLUDE_DIRS}
                     ${SQLITE3_INCLUDE_DIRS}
-                    )
-if(USE_NUMPY)
-include_directories(${PYTHON_NUMPY_INCLUDE_DIR})
-endif()
+                    ${PARASAIL_INCLUDE_DIR})
 
 if (UNIX)
   SET(CMAKE_SKIP_BUILD_RPATH  FALSE)
@@ -353,10 +349,10 @@ message(STATUS
         "   Graphical interface               (-DENABLE_GUI) : ${_UI}\n"
         "   OpenGL support                    (-DENABLE_GFX) : ${_OPENGL}\n"
         "   Shader support                    (-DUSE_SHADER) : ${_SHADER}\n"
-        "   Numpy support                      (-DUSE_NUMPY) : ${_NUMPY}\n"
         "   SpaceNav Device support         (-DENABLE_SPNAV) : ${_SPNAV}\n"
         "   OpenMM support                     (-DENABLE_MM) : ${_OPENMM}\n"
         "   OpenMM plugins            (-DOPEN_MM_PLUGIN_DIR) : ${_OPENMM_PLUGINS}\n"
+        "   Parasail alignment library   (-DENABLE_PARASAIL) : ${_PARASAIL}\n"
         "   Optimize                            (-DOPTIMIZE) : ${_OPT}\n"
         "   Profiling support                    (-DPROFILE) : ${_PROFILE}\n"
         "   Double Precision        (-DUSE_DOUBLE_PRECISION) : ${_DOUBLE_PREC}\n"
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index bbeaf5a1d2f34e1eb4b14742fc0f2e06feba889f..b991037828f9b39a2e15924cd6cbefc2b5a669ca 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -47,10 +47,29 @@ options, this is a dictionary with three keys:
    content of the JSON output will be \"status\" set to FAILURE and an
    additional key: "traceback".
 
-Each score is opt-in and, be enabled with optional arguments and is added
-to the output. Keys correspond to the values in "model_ligands" above.
-Unassigned ligands are reported with a message in "unassigned_model_ligands"
-and "unassigned_reference_ligands".
+Each score is opt-in and the respective results are available in three keys:
+
+ * "assigned_scores": A list with data for each pair of assigned ligands.
+   Data is yet another dict containing score specific information for that
+   ligand pair. The following keys are there in any case:
+
+    * "model_ligand": The model ligand
+    * "reference_ligand": The target ligand to which model ligand is assigned to
+    * "score": The score
+    * "coverage": Fraction of model ligand atoms which are covered by target
+      ligand. Will only deviate from 1.0 if --substructure-match is enabled.
+
+ * "model_ligand_unassigned_reason": Dictionary with unassigned model ligands
+   as key and an educated guess why this happened.
+
+ * "reference_ligand_unassigned_reason": Dictionary with unassigned target ligands
+   as key and an educated guess why this happened.
+
+If --full-results is enabled, another element with key "full_results" is added.
+This is a list of data items for each pair of model/reference ligands. The data
+items follow the same structure as in "assigned_scores". If no score for a
+specific pair of ligands could be computed, "score" and "coverage" are set to
+null and a key "reason" is added giving an educated guess why this happened.
 """
 
 import argparse
@@ -61,8 +80,9 @@ import traceback
 
 import ost
 from ost import io
-from ost.mol.alg import ligand_scoring
-
+from ost.mol.alg import ligand_scoring_base
+from ost.mol.alg import ligand_scoring_lddtpli
+from ost.mol.alg import ligand_scoring_scrmsd
 
 def _ParseArgs():
     parser = argparse.ArgumentParser(description = __doc__,
@@ -175,123 +195,90 @@ def _ParseArgs():
         help=("Make alignment based on residue number instead of using "
               "a global BLOSUM62-based alignment (NUC44 for nucleotides)."))
 
-    parser.add_argument(
-        "-ec",
-        "--enforce-consistency",
-        dest="enforce_consistency",
-        default=False,
-        action="store_true",
-        help=("Enforce consistency of residue names between the reference "
-              "binding site and the model. By default residue name "
-              "discrepancies are reported but the program proceeds. "
-              "If this is set to True, the program will fail with an error "
-              "message if the residues names differ. "
-              "Note: more binding site mappings may be explored during "
-              "scoring, but only inconsistencies in the selected mapping are "
-              "reported."))
-
     parser.add_argument(
         "-sm",
         "--substructure-match",
         dest="substructure_match",
         default=False,
         action="store_true",
-        help=("Allow incomplete target ligands."))
+        help=("Allow incomplete (ie partially resolved) target ligands."))
 
     parser.add_argument(
         "-cd",
         "--coverage-delta",
         dest="coverage_delta",
-        default=False,
-        action="store_true",
-        help=("Allow incomplete target ligands."))
-
-    parser.add_argument(
-        "-gcm",
-        "--global-chain-mapping",
-        dest="global_chain_mapping",
         default=0.2,
         help=("Coverage delta for partial ligand assignment."))
 
     parser.add_argument(
-        "-c",
-        "--chain-mapping",
-        nargs="+",
-        dest="chain_mapping",
-        help=("Custom mapping of chains between the reference and the model. "
-              "Each separate mapping consist of key:value pairs where key "
-              "is the chain name in reference and value is the chain name in "
-              "model. Only has an effect if global-chain-mapping flag is set."))
+        '-v',
+        '--verbosity',
+        dest="verbosity",
+        type=int,
+        default=3,
+        help="Set verbosity level. Defaults to 3 (INFO).")
 
     parser.add_argument(
-        "-ra",
-        "--rmsd-assignment",
-        dest="rmsd_assignment",
+        "--full-results",
+        dest="full_results",
         default=False,
         action="store_true",
-        help=("Use RMSD for ligand assignment."))
+        help=("Outputs scoring results for all model/reference ligand pairs "
+              "and store as key \"full_results\""))
+
+    # arguments relevant for lddt-pli
 
     parser.add_argument(
-        "-u",
-        "--unassigned",
-        dest="unassigned",
+        "--lddt-pli",
+        dest="lddt_pli",
         default=False,
         action="store_true",
-        help=("Report unassigned model ligands in the output together with "
-              "assigned ligands, with a null score, and reason for not being "
-              "assigned."))
+        help=("Compute lDDT-PLI scores and store as key \"lddt_pli\"."))
 
     parser.add_argument(
-        "--lddt-pli",
-        dest="lddt_pli",
+        "--lddt-pli-radius",
+        dest="lddt_pli_radius",
+        default=6.0,
+        help=("lDDT inclusion radius for lDDT-PLI."))
+
+    parser.add_argument(
+        "--lddt-pli-amc",
+        dest="lddt_pli_amc",
         default=False,
         action="store_true",
-        help=("Compute lDDT-PLI score and store as key \"lddt-pli\"."))
+        help=("Add model contacts (amc) when computing lDDT-PLI."))
+
+    # arguments relevant for rmsd
 
     parser.add_argument(
         "--rmsd",
         dest="rmsd",
         default=False,
         action="store_true",
-        help=("Compute RMSD score and store as key \"rmsd\"."))
+        help=("Compute RMSD scores and store as key \"rmsd\"."))
 
     parser.add_argument(
         "--radius",
         dest="radius",
         default=4.0,
-        help=("Inclusion radius for the binding site. Any residue with atoms "
-              "within this distance of the ligand will be included in the "
-              "binding site."))
-
-    parser.add_argument(
-        "--lddt-pli-radius",
-        dest="lddt_pli_radius",
-        default=6.0,
-        help=("lDDT inclusion radius for lDDT-PLI."))
+        help=("Inclusion radius to extract reference binding site that is used "
+              "for RMSD computation. Any residue with atoms within this "
+              "distance of the ligand will be included in the binding site."))
 
     parser.add_argument(
         "--lddt-lp-radius",
         dest="lddt_lp_radius",
-        default=10.0,
+        default=15.0,
         help=("lDDT inclusion radius for lDDT-LP."))
 
     parser.add_argument(
-        '-v',
-        '--verbosity',
-        dest="verbosity",
-        type=int,
-        default=3,
-        help="Set verbosity level. Defaults to 3 (INFO).")
-
-    parser.add_argument(
-        "--n-max-naive",
-        dest="n_max_naive",
-        required=False,
-        default=12,
-        type=int,
-        help=("If number of chains in model and reference are below or equal "
-              "that number, the global chain mapping will naively enumerate "
-              "all possible mappings. A heuristic is used otherwise."))
+        "-fbs",
+        "--full-bs-search",
+        dest="full_bs_search",
+        default=False,
+        action="store_true",
+        help=("Enumerate all potential binding sites in the model when "
+              "searching rigid superposition for RMSD computation"))
 
     return parser.parse_args()
 
@@ -429,35 +416,67 @@ def _QualifiedResidueNotation(r):
         ins_code=resnum.ins_code.strip("\u0000"),
     )
 
+def _SetupLDDTPLIScorer(model, model_ligands, reference, reference_ligands, args):
+    return ligand_scoring_lddtpli.LDDTPLIScorer(model, reference,
+                                                model_ligands = model_ligands,
+                                                target_ligands = reference_ligands,
+                                                resnum_alignments = args.residue_number_alignment,
+                                                rename_ligand_chain = True,
+                                                substructure_match = args.substructure_match,
+                                                coverage_delta = args.coverage_delta,
+                                                lddt_pli_radius = args.lddt_pli_radius,
+                                                add_mdl_contacts = args.lddt_pli_amc)
+
+def _SetupSCRMSDScorer(model, model_ligands, reference, reference_ligands, args):
+    return ligand_scoring_scrmsd.SCRMSDScorer(model, reference,
+                                              model_ligands = model_ligands,
+                                              target_ligands = reference_ligands,
+                                              resnum_alignments = args.residue_number_alignment,
+                                              rename_ligand_chain = True,
+                                              substructure_match = args.substructure_match,
+                                              coverage_delta = args.coverage_delta,
+                                              bs_radius = args.radius,
+                                              lddt_lp_radius = args.lddt_lp_radius)
 
 def _Process(model, model_ligands, reference, reference_ligands, args):
 
-    mapping = None
-    if args.chain_mapping is not None:
-        mapping = {x.split(':')[0]: x.split(':')[1] for x in args.chain_mapping}
-
-    scorer = ligand_scoring.LigandScorer(
-        model=model,
-        target=reference,
-        model_ligands=model_ligands,
-        target_ligands=reference_ligands,
-        resnum_alignments=args.residue_number_alignment,
-        check_resnames=args.enforce_consistency,
-        rename_ligand_chain=True,
-        substructure_match=args.substructure_match,
-        coverage_delta=args.coverage_delta,
-        global_chain_mapping=args.global_chain_mapping,
-        rmsd_assignment=args.rmsd_assignment,
-        unassigned=args.unassigned,
-        radius=args.radius,
-        lddt_pli_radius=args.lddt_pli_radius,
-        lddt_lp_radius=args.lddt_lp_radius,
-        n_max_naive=args.n_max_naive,
-        custom_mapping=mapping
-    )
-
     out = dict()
 
+    ##########################
+    # Setup required scorers #
+    ##########################
+
+    lddtpli_scorer = None
+    scrmsd_scorer = None
+
+    if args.lddt_pli:
+        lddtpli_scorer = _SetupLDDTPLIScorer(model, model_ligands,
+                                             reference, reference_ligands,
+                                             args)
+
+    if args.rmsd:
+        scrmsd_scorer = _SetupSCRMSDScorer(model, model_ligands,
+                                           reference, reference_ligands,
+                                           args)
+
+    # basic info on ligands only requires baseclass functionality
+    # doesn't matter which scorer we use
+    scorer = None
+    if lddtpli_scorer is not None:
+        scorer = lddtpli_scorer
+    elif scrmsd_scorer is not None:
+        scorer = scrmsd_scorer
+    else:
+        ost.LogWarning("No score selected, output will be empty.")
+        # just create SCRMSD scorer to fill basic ligand info
+        scorer = _SetupSCRMSDScorer(model, model_ligands,
+                                    reference, reference_ligands,
+                                    args)
+
+    ####################################
+    # Extract / Map ligand information #
+    ####################################
+
     if model_ligands is not None:
         # Replace model ligand by path
         if len(model_ligands) == len(scorer.model_ligands):
@@ -466,7 +485,7 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
         elif len(model_ligands) < len(scorer.model_ligands):
             # Multi-ligand SDF files were given
             # Map ligand => path:idx
-            out["model_ligands"] = []
+            out["model_ligands"] = list()
             for ligand, filename in zip(model_ligands, args.model_ligands):
                 assert isinstance(ligand, ost.mol.EntityHandle)
                 for i, residue in enumerate(ligand.residues):
@@ -480,9 +499,6 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
         # Map ligand => qualified residue
         out["model_ligands"] = [_QualifiedResidueNotation(l) for l in scorer.model_ligands]
 
-    model_ligands_map = {k.hash_code: v for k, v in zip(
-        scorer.model_ligands, out["model_ligands"])}
-
     if reference_ligands is not None:
         # Replace reference ligand by path
         if len(reference_ligands) == len(scorer.target_ligands):
@@ -491,7 +507,7 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
         elif len(reference_ligands) < len(scorer.target_ligands):
             # Multi-ligand SDF files were given
             # Map ligand => path:idx
-            out["reference_ligands"] = []
+            out["reference_ligands"] = list()
             for ligand, filename in zip(reference_ligands, args.reference_ligands):
                 assert isinstance(ligand, ost.mol.EntityHandle)
                 for i, residue in enumerate(ligand.residues):
@@ -501,86 +517,155 @@ def _Process(model, model_ligands, reference, reference_ligands, args):
             raise RuntimeError("Fewer ligands in the reference scorer "
                                "(%d) than given (%d)" % (
                 len(scorer.target_ligands), len(reference_ligands)))
-
     else:
         # Map ligand => qualified residue
         out["reference_ligands"] = [_QualifiedResidueNotation(l) for l in scorer.target_ligands]
 
-    reference_ligands_map = {k.hash_code: v for k, v in zip(
-        scorer.target_ligands, out["reference_ligands"])}
-        
-
-    if not (args.lddt_pli or args.rmsd):
-        ost.LogWarning("No score selected, output will be empty.")
-    else:
-        out["unassigned_model_ligands"] = {}
-        for chain, unassigned_residues in scorer.unassigned_model_ligands.items():
-            for resnum, unassigned in unassigned_residues.items():
-                mdl_lig = scorer.model.FindResidue(chain, resnum)
-                out["unassigned_model_ligands"][model_ligands_map[
-                    mdl_lig.hash_code]] = unassigned
-        out["unassigned_reference_ligands"] = {}
-        for chain, unassigned_residues in scorer.unassigned_target_ligands.items():
-            for resnum, unassigned in unassigned_residues.items():
-                trg_lig = scorer.target.FindResidue(chain, resnum)
-                out["unassigned_reference_ligands"][reference_ligands_map[
-                    trg_lig.hash_code]] = unassigned
-        out["unassigned_model_ligand_descriptions"] = scorer.unassigned_model_ligand_descriptions
-        out["unassigned_reference_ligand_descriptions"] = scorer.unassigned_target_ligand_descriptions
 
+    ##################
+    # Compute scores #
+    ##################
 
     if args.lddt_pli:
-        out["lddt_pli"] = {}
-        for chain, lddt_pli_results in scorer.lddt_pli_details.items():
-            for resnum, lddt_pli in lddt_pli_results.items():
-                if args.unassigned and lddt_pli["unassigned"]:
-                    mdl_lig = scorer.model.FindResidue(chain, resnum)
-                    model_key = model_ligands_map[mdl_lig.hash_code]
-                else:
-                    model_key = model_ligands_map[lddt_pli["model_ligand"].hash_code]
-                    lddt_pli["reference_ligand"] = reference_ligands_map[
-                        lddt_pli.pop("target_ligand").hash_code]
-                    lddt_pli["model_ligand"] = model_key
-                    transform_data = lddt_pli["transform"].data
-                    lddt_pli["transform"] = [transform_data[i:i + 4]
-                                             for i in range(0, len(transform_data),
-                                                            4)]
-                    lddt_pli["bs_ref_res"] = [_QualifiedResidueNotation(r) for r in
-                                              lddt_pli["bs_ref_res"]]
-                    lddt_pli["bs_ref_res_mapped"] = [_QualifiedResidueNotation(r) for r in
-                                                     lddt_pli["bs_ref_res_mapped"]]
-                    lddt_pli["bs_mdl_res_mapped"] = [_QualifiedResidueNotation(r) for r in
-                                                     lddt_pli["bs_mdl_res_mapped"]]
-                    lddt_pli["inconsistent_residues"] = ["%s-%s" %(
-                        _QualifiedResidueNotation(x), _QualifiedResidueNotation(y)) for x,y in lddt_pli[
-                        "inconsistent_residues"]]
-                out["lddt_pli"][model_key] = lddt_pli
+        out["lddt_pli"] = dict()
+        out["lddt_pli"]["assigned_scores"] = list()
+        for lig_pair in lddtpli_scorer.assignment:
+            score = float(lddtpli_scorer.score_matrix[lig_pair[0], lig_pair[1]])
+            coverage = float(lddtpli_scorer.coverage_matrix[lig_pair[0], lig_pair[1]])
+            aux_data = lddtpli_scorer.aux_matrix[lig_pair[0], lig_pair[1]]
+            target_key = out["reference_ligands"][lig_pair[0]]
+            model_key = out["model_ligands"][lig_pair[1]]
+            out["lddt_pli"]["assigned_scores"].append({"score": score,
+                                                       "coverage": coverage,
+                                                       "lddt_pli_n_contacts": aux_data["lddt_pli_n_contacts"],
+                                                       "model_ligand": model_key,
+                                                       "reference_ligand": target_key,
+                                                       "bs_ref_res": [_QualifiedResidueNotation(r) for r in
+                                                                      aux_data["bs_ref_res"]],
+                                                       "bs_mdl_res": [_QualifiedResidueNotation(r) for r in
+                                                                      aux_data["bs_mdl_res"]]})
+
+        out["lddt_pli"]["model_ligand_unassigned_reason"] = dict()
+        for i in lddtpli_scorer.unassigned_model_ligands:
+            key = out["model_ligands"][i]
+            reason = lddtpli_scorer.guess_model_ligand_unassigned_reason(i)
+            out["lddt_pli"]["model_ligand_unassigned_reason"][key] = reason
+
+        out["lddt_pli"]["reference_ligand_unassigned_reason"] = dict()
+        for i in lddtpli_scorer.unassigned_target_ligands:
+            key = out["reference_ligands"][i]
+            reason = lddtpli_scorer.guess_target_ligand_unassigned_reason(i)
+            out["lddt_pli"]["reference_ligand_unassigned_reason"][key] = reason
+
+        if args.full_results:
+            out["lddt_pli"]["full_results"] = list()
+            shape = lddtpli_scorer.score_matrix.shape
+            for ref_lig_idx in range(shape[0]):
+                for mdl_lig_idx in range(shape[1]):
+                    state = int(lddtpli_scorer.state_matrix[(ref_lig_idx, mdl_lig_idx)])
+                    target_key = out["reference_ligands"][lig_pair[0]]
+                    model_key = out["model_ligands"][lig_pair[1]]
+                    if state == 0:                    
+                        score = float(lddtpli_scorer.score_matrix[(ref_lig_idx, mdl_lig_idx)])
+                        coverage = float(lddtpli_scorer.coverage_matrix[(ref_lig_idx, mdl_lig_idx)])
+                        aux_data = lddtpli_scorer.aux_matrix[(ref_lig_idx, mdl_lig_idx)]
+                        out["lddt_pli"]["full_results"].append({"score": score,
+                                                                "coverage": coverage,
+                                                                "lddt_pli_n_contacts": aux_data["lddt_pli_n_contacts"],
+                                                                "model_ligand": model_key,
+                                                                "reference_ligand": target_key,
+                                                                "bs_ref_res": [_QualifiedResidueNotation(r) for r in
+                                                                               aux_data["bs_ref_res"]],
+                                                                "bs_mdl_res": [_QualifiedResidueNotation(r) for r in
+                                                                               aux_data["bs_mdl_res"]]})
+
+                    else:
+                        reason = lddtpli_scorer.state_decoding[state]
+                        out["lddt_pli"]["full_results"].append({"score": None,
+                                                                "coverage": None,
+                                                                "model_ligand": model_key,
+                                                                "reference_ligand": target_key,
+                                                                "reason": reason})
+
 
     if args.rmsd:
-        out["rmsd"] = {}
-        for chain, rmsd_results in scorer.rmsd_details.items():
-            for _, rmsd in rmsd_results.items():
-                if args.unassigned and rmsd["unassigned"]:
-                    mdl_lig = scorer.model.FindResidue(chain, resnum)
-                    model_key = model_ligands_map[mdl_lig.hash_code]
-                else:
-                    model_key = model_ligands_map[rmsd["model_ligand"].hash_code]
-                    rmsd["reference_ligand"] = reference_ligands_map[
-                        rmsd.pop("target_ligand").hash_code]
-                    rmsd["model_ligand"] = model_key
-                    transform_data = rmsd["transform"].data
-                    rmsd["transform"] = [transform_data[i:i + 4]
-                                         for i in range(0, len(transform_data), 4)]
-                    rmsd["bs_ref_res"] = [_QualifiedResidueNotation(r) for r in
-                                          rmsd["bs_ref_res"]]
-                    rmsd["bs_ref_res_mapped"] = [_QualifiedResidueNotation(r) for r in
-                                                 rmsd["bs_ref_res_mapped"]]
-                    rmsd["bs_mdl_res_mapped"] = [_QualifiedResidueNotation(r) for r in
-                                                 rmsd["bs_mdl_res_mapped"]]
-                    rmsd["inconsistent_residues"] = ["%s-%s" %(
-                        _QualifiedResidueNotation(x), _QualifiedResidueNotation(y)) for x,y in rmsd[
-                        "inconsistent_residues"]]
-                out["rmsd"][model_key] = rmsd
+        out["rmsd"] = dict()
+        out["rmsd"]["assigned_scores"] = list()
+        for lig_pair in scrmsd_scorer.assignment:
+            score = float(scrmsd_scorer.score_matrix[lig_pair[0], lig_pair[1]])
+            coverage = float(scrmsd_scorer.coverage_matrix[lig_pair[0], lig_pair[1]])
+            aux_data = scrmsd_scorer.aux_matrix[lig_pair[0], lig_pair[1]]
+            target_key = out["reference_ligands"][lig_pair[0]]
+            model_key = out["model_ligands"][lig_pair[1]]
+            transform_data = aux_data["transform"].data
+            out["rmsd"]["assigned_scores"].append({"score": score,
+                                                   "coverage": coverage,
+                                                   "lddt_lp": aux_data["lddt_lp"],
+                                                   "bb_rmsd": aux_data["bb_rmsd"],
+                                                   "model_ligand": model_key,
+                                                   "reference_ligand": target_key,
+                                                   "chain_mapping": aux_data["chain_mapping"],
+                                                   "bs_ref_res": [_QualifiedResidueNotation(r) for r in
+                                                                      aux_data["bs_ref_res"]],
+                                                   "bs_ref_res_mapped": [_QualifiedResidueNotation(r) for r in
+                                                                         aux_data["bs_ref_res_mapped"]],
+                                                   "bs_mdl_res_mapped": [_QualifiedResidueNotation(r) for r in
+                                                                         aux_data["bs_mdl_res_mapped"]],
+                                                   "inconsistent_residues": [_QualifiedResidueNotation(r) for r in
+                                                                             aux_data["inconsistent_residues"]],
+                                                   "transform": [transform_data[i:i + 4]
+                                                                 for i in range(0, len(transform_data), 4)]})
+
+        out["rmsd"]["model_ligand_unassigned_reason"] = dict()
+        for i in scrmsd_scorer.unassigned_model_ligands:
+            key = out["model_ligands"][i]
+            reason = scrmsd_scorer.guess_model_ligand_unassigned_reason(i)
+            out["rmsd"]["model_ligand_unassigned_reason"][key] = reason
+
+        out["rmsd"]["reference_ligand_unassigned_reason"] = dict()
+        for i in scrmsd_scorer.unassigned_target_ligands:
+            key = out["reference_ligands"][i]
+            reason = scrmsd_scorer.guess_target_ligand_unassigned_reason(i)
+            out["rmsd"]["reference_ligand_unassigned_reason"][key] = reason
+
+        if args.full_results:
+            out["rmsd"]["full_results"] = list()
+            shape = scrmsd_scorer.score_matrix.shape
+            for ref_lig_idx in range(shape[0]):
+                for mdl_lig_idx in range(shape[1]):
+                    state = int(scrmsd_scorer.state_matrix[(ref_lig_idx, mdl_lig_idx)])
+                    target_key = out["reference_ligands"][lig_pair[0]]
+                    model_key = out["model_ligands"][lig_pair[1]]
+                    if state == 0:                    
+                        score = float(scrmsd_scorer.score_matrix[(ref_lig_idx, mdl_lig_idx)])
+                        coverage = float(scrmsd_scorer.coverage_matrix[(ref_lig_idx, mdl_lig_idx)])
+                        aux_data = scrmsd_scorer.aux_matrix[(ref_lig_idx, mdl_lig_idx)]
+                        transform_data = aux_data["transform"].data
+                        out["rmsd"]["full_results"].append({"score": score,
+                                                            "coverage": coverage,
+                                                            "lddt_lp": aux_data["lddt_lp"],
+                                                            "bb_rmsd": aux_data["bb_rmsd"],
+                                                            "model_ligand": model_key,
+                                                            "reference_ligand": target_key,
+                                                            "chain_mapping": aux_data["chain_mapping"],
+                                                            "bs_ref_res": [_QualifiedResidueNotation(r) for r in
+                                                                               aux_data["bs_ref_res"]],
+                                                            "bs_ref_res_mapped": [_QualifiedResidueNotation(r) for r in
+                                                                                  aux_data["bs_ref_res_mapped"]],
+                                                            "bs_mdl_res_mapped": [_QualifiedResidueNotation(r) for r in
+                                                                                  aux_data["bs_mdl_res_mapped"]],
+                                                            "inconsistent_residues": [_QualifiedResidueNotation(r) for r in
+                                                                                      aux_data["inconsistent_residues"]],
+                                                            "transform": [transform_data[i:i + 4]
+                                                                          for i in range(0, len(transform_data), 4)]})
+
+                    else:
+                        reason = scrmsd_scorer.state_decoding[state]
+                        out["rmsd"]["full_results"].append({"score": None,
+                                                            "coverage": None,
+                                                            "model_ligand": model_key,
+                                                            "reference_ligand": target_key,
+                                                            "reason": reason})
 
     return out
 
@@ -590,7 +675,7 @@ def _Main():
     args = _ParseArgs()
     ost.PushVerbosityLevel(args.verbosity)
     if args.verbosity < 4:
-        sys.tracebacklimit = 0
+        sys.tracebacklimit = 100
     _CheckCompoundLib()
     try:
         # Load structures
@@ -635,7 +720,8 @@ def _Main():
         out = dict()
         out["status"] = "FAILURE"
         out["traceback"] = traceback.format_exc(limit=1000)
-        out["exception"] = " ".join(traceback.format_exception_only(exc))
+        etype, evalue, tb = sys.exc_info()
+        out["exception"] = " ".join(traceback.format_exception_only(etype, evalue))
         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 bbff630090e4ed7fa0484099917712ac6aa8b6dc..6b0269a4f1b66278811c4625d2ebe88e5a36e6a8 100644
--- a/actions/ost-compare-structures
+++ b/actions/ost-compare-structures
@@ -24,7 +24,7 @@ options, this is a dictionary with 8 keys describing model/reference comparison:
  * "chem_groups": Groups of polypeptides/polynucleotides from reference that
    are considered chemically equivalent. You can derive stoichiometry from this.
    Contains only chains that are considered in chain mapping, i.e. pass a
-   size threshold (defaults: 10 for peptides, 4 for nucleotides).
+   size threshold (defaults: 6 for peptides, 4 for nucleotides).
  * "chem_mapping": List of same length as "chem_groups". Assigns model chains to
    the respective chem group. Again, only contains chains that are considered
    in chain mapping.
@@ -59,6 +59,8 @@ results:
  * "lddt_no_stereochecks"
  * "min_pep_length"
  * "min_nuc_length"
+ * "lddt_add_mdl_contacts"
+ * "dockq_capri_peptide"
 
 The pairwise sequence alignments are computed with Needleman-Wunsch using
 BLOSUM62 (NUC44 for nucleotides). Many benchmarking scenarios preprocess the
@@ -264,6 +266,15 @@ def _ParseArgs():
               "nucleotides. Per-residue scores are accessible as described for "
               "local_lddt."))
 
+    parser.add_argument(
+        "--ilddt",
+        dest="ilddt",
+        default=False,
+        action="store_true",
+        help=("Compute global lDDT score which is solely based on inter-chain "
+              "contacts and store as key \"ilddt\". Same stereochemical "
+              "irregularities as for lddt apply."))
+
     parser.add_argument(
         "--cad-score",
         dest="cad_score",
@@ -305,9 +316,9 @@ def _ParseArgs():
         dest="oum",
         default=False,
         action="store_true",
-        help=("Override USalign mapping and inject our own mapping. Only works "
-              "if external usalign executable is provided that is reasonably "
-              "new and contains that feature."))
+        help=("Override USalign mapping and inject our own rigid mapping. Only "
+              "works if external usalign executable is provided that is "
+              "reasonably new and contains that feature."))
     
     parser.add_argument(
         "--qs-score",
@@ -353,6 +364,27 @@ def _ParseArgs():
               "in the average computation for each interface that is only "
               "present in the reference but not in the model."))
 
+    parser.add_argument(
+        "--dockq-capri-peptide",
+        dest="dockq_capri_peptide",
+        default=False,
+        action="store_true",
+        help=("Flag that changes two things in the way DockQ and its "
+              "underlying scores are computed which is proposed by the CAPRI "
+              "community when scoring peptides (PMID: 31886916). "
+              "ONE: Two residues are considered in contact if any of their "
+              "atoms is within 5A. This is relevant for fnat and fnonat "
+              "scores. CAPRI suggests to lower this threshold to 4A for "
+              "protein-peptide interactions. "
+              "TWO: irmsd is computed on interface residues. A residue is "
+              "defined as interface residue if any of its atoms is within 10A "
+              "of another chain. CAPRI suggests to lower the default of 10A to "
+              "8A in combination with only considering CB atoms for "
+              "protein-peptide interactions. "
+              "Note that the resulting DockQ is not evaluated for these "
+              "slightly updated fnat and irmsd (lrmsd stays the same)."
+              "This flag has no influence on patch_dockq scores."))
+
     parser.add_argument(
         "--ics",
         dest="ics",
@@ -500,7 +532,8 @@ def _ParseArgs():
         dest="min_pep_length",
         default = 6,
         type=int,
-        help=("Relevant parameter if short peptides are involved in scoring."
+        help=("Default: 6 - "
+              "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 "
@@ -515,7 +548,8 @@ def _ParseArgs():
         dest="min_nuc_length",
         default = 4,
         type=int,
-        help=("Relevant parameter if short nucleotides are involved in scoring."
+        help=("Default: 4 - "
+              "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 "
@@ -524,6 +558,29 @@ def _ParseArgs():
               "problematic as they may produce high sequence identity "
               "alignments by pure chance.")
     )
+
+    parser.add_argument(
+        '-v',
+        '--verbosity',
+        dest="verbosity",
+        type=int,
+        default=2,
+        help="Set verbosity level. Defaults to 3 (Script).")
+
+    parser.add_argument(
+        "--lddt-add-mdl-contacts",
+        dest="lddt_add_mdl_contacts",
+        default=False,
+        action="store_true",
+        help=("Only using contacts in lDDT that"
+              "are within a certain distance threshold in the "
+              "reference does not penalize for added model "
+              "contacts. If set to True, this flag will also "
+              "consider reference contacts that are within the "
+              "specified distance threshold in the model but "
+              "not necessarily in the reference. No contact will "
+              "be added if the respective atom pair is not "
+              "resolved in the reference."))
  
     return parser.parse_args()
 
@@ -721,7 +778,9 @@ def _Process(model, reference, args, model_format, reference_format):
                             n_max_naive = args.n_max_naive,
                             oum = args.oum,
                             min_pep_length = args.min_pep_length,
-                            min_nuc_length = args.min_nuc_length)
+                            min_nuc_length = args.min_nuc_length,
+                            lddt_add_mdl_contacts = args.lddt_add_mdl_contacts,
+                            dockq_capri_peptide = args.dockq_capri_peptide)
 
     ir = _GetInconsistentResidues(scorer.aln)
     if len(ir) > 0 and args.enforce_consistency:
@@ -765,6 +824,9 @@ def _Process(model, reference, args, model_format, reference_format):
     if args.bb_local_lddt:
         out["bb_local_lddt"] = _LocalScoresToJSONDict(scorer.bb_local_lddt)
 
+    if args.ilddt:
+        out["ilddt"] = _RoundOrNone(scorer.ilddt)
+
     if args.cad_score:
         out["cad_score"] = scorer.cad_score
 
@@ -860,6 +922,9 @@ def _Process(model, reference, args, model_format, reference_format):
 def _Main():
 
     args = _ParseArgs()
+    ost.PushVerbosityLevel(args.verbosity)
+    if args.verbosity < 4:
+        sys.tracebacklimit = 0
     _CheckCompoundLib()
     try:
         compute_cad = args.cad_score or args.local_cad_score
@@ -894,6 +959,8 @@ def _Main():
         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["lddt_add_mdl_contacts"] = args.lddt_add_mdl_contacts
+        out["dockq_capri_peptide"] = args.dockq_capri_peptide
         out["status"] = "SUCCESS"
         with open(args.output, 'w') as fh:
             json.dump(out, fh, indent=4, sort_keys=False)
@@ -901,7 +968,8 @@ def _Main():
         out = dict()
         out["status"] = "FAILURE"
         out["traceback"] = traceback.format_exc()
-        out["exception"] = " ".join(traceback.format_exception_only(exc))
+        etype, evalue, tb = sys.exc_info()
+        out["exception"] = " ".join(traceback.format_exception_only(etype, evalue))
         with open(args.output, 'w') as fh:
             json.dump(out, fh, indent=4, sort_keys=False)
         raise
diff --git a/cmake_support/FindNumpy.cmake b/cmake_support/FindNumpy.cmake
deleted file mode 100644
index 2f67a64edf1586f32965dd5c8f85834b88148977..0000000000000000000000000000000000000000
--- a/cmake_support/FindNumpy.cmake
+++ /dev/null
@@ -1,31 +0,0 @@
-if (PYTHON_NUMPY_INCLUDE_DIR)
-  # in cache already
-  set (PYTHON_NUMPY_FIND_QUIETLY TRUE)
-endif (PYTHON_NUMPY_INCLUDE_DIR)
-
-#INCLUDE(FindPython)
-
-IF(Python_EXECUTABLE)
-    EXEC_PROGRAM ("${Python_EXECUTABLE}"
-      ARGS "-c 'import numpy; print(numpy.get_include())'"
-      OUTPUT_VARIABLE PYTHON_NUMPY_INCLUDE_DIR
-      RETURN_VALUE PYTHON_NUMPY_NOT_FOUND)
-    if (PYTHON_NUMPY_NOT_FOUND)
-      set(PYTHON_NUMPY_FOUND FALSE)
-    else (PYTHON_NUMPY_NOT_FOUND)
-      set (PYTHON_NUMPY_FOUND TRUE)
-      set (PYTHON_NUMPY_INCLUDE_DIR ${PYTHON_NUMPY_INCLUDE_DIR} CACHE STRING "Numpy include path")
-    endif (PYTHON_NUMPY_NOT_FOUND)
-ENDIF(Python_EXECUTABLE)
-
-if (PYTHON_NUMPY_FOUND)
-  if (NOT PYTHON_NUMPY_FIND_QUIETLY)
-    message (STATUS "Numpy headers found")
-  endif (NOT PYTHON_NUMPY_FIND_QUIETLY)
-else (PYTHON_NUMPY_FOUND)
-  if (Numpy_FIND_REQUIRED)
-    message (FATAL_ERROR "Numpy headers missing")
-  endif (Numpy_FIND_REQUIRED)
-endif (PYTHON_NUMPY_FOUND)
-
-MARK_AS_ADVANCED (PYTHON_NUMPY_INCLUDE_DIR)
diff --git a/cmake_support/FindParasail.cmake b/cmake_support/FindParasail.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..40db27a15956429f31a3fce5508f433a91f7ffe9
--- /dev/null
+++ b/cmake_support/FindParasail.cmake
@@ -0,0 +1,11 @@
+# Try to find Parasail
+#
+# Find the native Parasail include and library. Sets:
+# 
+#  PARASAIL_INCLUDE_DIR  - Parasail include dir.
+#  PARASAIL_LIBRARY      - Parasail library.
+
+find_path(PARASAIL_INCLUDE_DIR parasail.h HINTS PARASAIL_INCLUDE_DIR REQUIRED)
+find_library(PARASAIL_LIBRARY NAMES parasail HINTS PARASAIL_LIBRARY REQUIRED)
+
+mark_as_advanced (PARASAIL_LIBRARY PARASAIL_INCLUDE_DIR)
diff --git a/docker/Dockerfile b/docker/Dockerfile
index 075735de67f94fa7207ed4ff6bfd69377bdaa500..b7bbf68ab362aed955d0279f68455b31aadcc90a 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -2,7 +2,7 @@ FROM ubuntu:22.04
 
 # ARGUMENTS
 ###########
-ARG OPENSTRUCTURE_VERSION="2.7.0"
+ARG OPENSTRUCTURE_VERSION="2.8.0"
 ARG SRC_FOLDER="/usr/local/src"
 ARG CPUS_FOR_MAKE=2
 ARG OPENMM_VERSION="7.7.0"
diff --git a/examples/code_fragments/mm/ethanol_example_using_topology.py b/examples/code_fragments/mm/ethanol_example_using_topology.py
index 553ef88609ea77c1e172c60b6e064078d07885c9..2b060fcae9c8736c0cefe1ae80e68f479efd7910 100644
--- a/examples/code_fragments/mm/ethanol_example_using_topology.py
+++ b/examples/code_fragments/mm/ethanol_example_using_topology.py
@@ -44,7 +44,7 @@ class Anim(QtCore.QTimer):
 #create topology by only defining masses
 
 prof = io.IOProfile(dialect='PDB', fault_tolerant=False,
-                 quack_mode=False, processor=conop.HeuristicProcessor())
+                    processor=conop.HeuristicProcessor())
 
 ent = io.LoadPDB('ethanol.pdb', profile=prof)
 masses = [12.011,12.011,15.999,1.008,1.008,1.008,1.008,1.008,1.008]
diff --git a/modules/base/doc/base.rst b/modules/base/doc/base.rst
index 72d9ed9dcc547e63247afb10905942c1be04a8b0..24bbf4448bafc9c09046204c92899e9ea49f21e6 100644
--- a/modules/base/doc/base.rst
+++ b/modules/base/doc/base.rst
@@ -2,7 +2,22 @@
 ================================================================================
 
 .. toctree::
+  :maxdepth: 1
 
+  generic
   logging
+  ../bindings/bindings
+  ../conop/conop
+  ../db/db
+  ../geom/geom
+  ../gfx/gfx
+  ../gui/gui
+  ../img/base/img
+  ../io/io
+  ../mol/base/mol
+  ../seq/base/seq
   settings
+  table
   testutils
+
+
diff --git a/modules/base/doc/settings.rst b/modules/base/doc/settings.rst
index 8ba0ffc3786c1be74b85077fde007b696a85f50d..ffd01d0e7994274039e1fd58aeb8aaff82c3c53f 100644
--- a/modules/base/doc/settings.rst
+++ b/modules/base/doc/settings.rst
@@ -1,4 +1,4 @@
-:mod:`ost.settings` - Locate Files and Retrieve Preferences
+:mod:`~ost.settings` - Locate Files and Retrieve Preferences
 ================================================================================
 
 .. automodule:: ost.settings
diff --git a/modules/doc/table.rst b/modules/base/doc/table.rst
similarity index 100%
rename from modules/doc/table.rst
rename to modules/base/doc/table.rst
diff --git a/modules/base/pymod/__init__.py.in b/modules/base/pymod/__init__.py.in
index 4237d6b95919535347a8258e80d4eb5e94715983..45c3e6000245bcb03a15356a76e0503880cdb2fc 100644
--- a/modules/base/pymod/__init__.py.in
+++ b/modules/base/pymod/__init__.py.in
@@ -18,7 +18,7 @@
 #------------------------------------------------------------------------------
 import os
 
-__all__=['CharList','Correl', 'FileLogSink', 'FloatList', 'FloatMatrix', 'FloatMatrix3', 'FloatMatrix4', 'GetCurrentLogSink', 'GetPrefixPath', 'GetSharedDataPath', 'GetVerbosityLevel', 'Histogram', 'IntList', 'LogDebug', 'LogError', 'LogInfo', 'LogScript', 'LogSink', 'LogTrace', 'LogVerbose', 'LogWarning', 'Max', 'Mean', 'Median', 'Min', 'MultiLogSink', 'PopLogSink', 'PopVerbosityLevel', 'PushLogSink', 'PushVerbosityLevel', 'Range', 'SetPrefixPath', 'StdDev', 'StreamLogSink', 'StringList', 'StringLogSink', 'Units', 'VERSION', 'VERSION_MAJOR', 'VERSION_MINOR', 'VERSION_PATCH', 'WITH_NUMPY', 'conop', 'geom', 'io', 'mol', 'seq', 'stutil' @ALL_ADDITIONAL_MODULES@]
+__all__=['CharList','Correl', 'FileLogSink', 'FloatList', 'FloatMatrix', 'FloatMatrix3', 'FloatMatrix4', 'GetCurrentLogSink', 'GetPrefixPath', 'GetSharedDataPath', 'GetVerbosityLevel', 'Histogram', 'IntList', 'LogDebug', 'LogError', 'LogInfo', 'LogScript', 'LogSink', 'LogTrace', 'LogVerbose', 'LogWarning', 'Max', 'Mean', 'Median', 'Min', 'MultiLogSink', 'PopLogSink', 'PopVerbosityLevel', 'PushLogSink', 'PushVerbosityLevel', 'Range', 'SetPrefixPath', 'StdDev', 'StreamLogSink', 'StringList', 'StringLogSink', 'Units', 'VERSION', 'VERSION_MAJOR', 'VERSION_MINOR', 'VERSION_PATCH', 'conop', 'geom', 'io', 'mol', 'seq', 'stutil' @ALL_ADDITIONAL_MODULES@]
 
 from ._ost_base import *
 from .stutil import *
diff --git a/modules/base/pymod/table.py b/modules/base/pymod/table.py
index 1e20e4eae4100d265a6e7c3c008d9216a4e1516a..f5adc6a1012c66f70a549a679d1c937b58743ed5 100644
--- a/modules/base/pymod/table.py
+++ b/modules/base/pymod/table.py
@@ -2172,6 +2172,7 @@ Statistics for column %(col)s
     """
     try:
       import scipy.stats.mstats
+      import numpy as np
       
       if IsStringLike(col1) and IsStringLike(col2):
         col1 = self.GetColIndex(col1)
@@ -2183,7 +2184,7 @@ Statistics for column %(col)s
           vals2.append(v2)
       try:
         correl = scipy.stats.mstats.spearmanr(vals1, vals2)[0]
-        if scipy.isnan(correl):
+        if np.isnan(correl):
           return None
         return correl
       except:
diff --git a/modules/base/pymod/wrap_base.cc b/modules/base/pymod/wrap_base.cc
index 2c4877911aced587eb5d5ae0f930beb5eab67cea..7f2d8b114572fe9e43aeeb75bc8ed540b9f3de83 100644
--- a/modules/base/pymod/wrap_base.cc
+++ b/modules/base/pymod/wrap_base.cc
@@ -97,7 +97,6 @@ BOOST_PYTHON_MODULE(_ost_base)
   scope().attr("VERSION_MAJOR")=OST_VERSION_MAJOR;
   scope().attr("VERSION_MINOR")=OST_VERSION_MINOR;  
   scope().attr("VERSION_PATCH")=OST_VERSION_PATCH;
-  scope().attr("WITH_NUMPY")= OST_NUMPY_SUPPORT_ENABLED;
   export_Logger();
   export_Range();
   export_Units();
diff --git a/modules/bindings/doc/tmtools.rst b/modules/bindings/doc/tmtools.rst
index cc08e010d98a2b91cfc69841aad103df4422c295..2243170b438dad3da5b9fed47a14a00948e5a1c4 100644
--- a/modules/bindings/doc/tmtools.rst
+++ b/modules/bindings/doc/tmtools.rst
@@ -154,6 +154,7 @@ The advantage is that no intermediate files need to be  generated.
 
 
 .. method:: WrappedTMAlign(pos1, pos2, seq1, seq2 [fast=False, rna=False])
+  :noindex:
 
   Similar as described above, but directly feeding in raw data.
 
diff --git a/modules/bindings/pymod/dockq.py b/modules/bindings/pymod/dockq.py
index ff920f627e7f6332986f0a0d093e5a2face5641d..f096b868ed77251334fd25d4728a2d70b0270bde 100644
--- a/modules/bindings/pymod/dockq.py
+++ b/modules/bindings/pymod/dockq.py
@@ -91,10 +91,6 @@ def _Setup(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2):
         # Interface with more chains...
         raise NotImplementedError("DockQ computations beyond two interacting "
                                   "chains has not been properly tested...")
-        #mdl_chain_names = mdl_ch1 + mdl_ch2
-        #ref_chain_names = ref_ch1 + ref_ch2
-        #mdl_to_dump = mdl_to_dump.Select(f"cname={','.join(mdl_chain_names)}")
-        #ref_to_dump = ref_to_dump.Select(f"cname={','.join(ref_chain_names)}")
 
     # first write structures to string, only create a tmpdir and the actual
     # files if this succeeds
diff --git a/modules/config/CMakeLists.txt b/modules/config/CMakeLists.txt
index 60c1c38e2c92c53fa1f694a268762a0428c2c5eb..91d92232034d71c75657957a163111e1c7dcbd8c 100644
--- a/modules/config/CMakeLists.txt
+++ b/modules/config/CMakeLists.txt
@@ -15,12 +15,6 @@ if (USE_SHADER)
 else()
   set(shader_support 0)
 endif()
-
-if (USE_NUMPY)
-  set(numpy_support 1)
-else()
-  set(numpy_support 0)
-endif()
 if (PROFILE)
   set(profiling_enabled 1)
 else()
@@ -56,6 +50,11 @@ if (ENABLE_INFO)
 else()
   set(info_enabled 0)
 endif()
+if (ENABLE_PARASAIL)
+  set(parasail_enabled 1)
+else()
+  set(parasail_enabled 0)
+endif()
 
 set(config_hh_generator "CMake")
 set(CONFIG_HH_FILE "${CMAKE_CURRENT_SOURCE_DIR}/config.hh")
diff --git a/modules/config/config.hh.in b/modules/config/config.hh.in
index e69421653566716ccbd29636fab7baaa7bdf2028..d84ca3b689e662ae4de739dadf9381b92570928d 100644
--- a/modules/config/config.hh.in
+++ b/modules/config/config.hh.in
@@ -29,8 +29,8 @@
 #define OST_DOUBLE_PRECISION @double_prec@
 #define OST_STATIC_PROPERTY_WORKAROUND @static_props@
 #define OST_FFT_USE_THREADS @fftw_use_threads@
-#define OST_NUMPY_SUPPORT_ENABLED @numpy_support@
 #define OST_UBUNTU_LAYOUT @ubuntu_layout@
 #define OST_INFO_ENABLED @info_enabled@
+#define OST_PARASAIL_ENABLED @parasail_enabled@
 
 #endif
diff --git a/modules/conop/doc/cleanup.rst b/modules/conop/doc/cleanup.rst
index a7a49bdf6d1463fdead7fd9ad02180be4ea0bcbe..744de01edcdb712e0027f1435ad605ccb4d24c2c 100644
--- a/modules/conop/doc/cleanup.rst
+++ b/modules/conop/doc/cleanup.rst
@@ -1,4 +1,4 @@
-:mod:`conop.cleanup <ost.conop.cleanup>` -- Sanitize structures
+:mod:`~ost.conop.cleanup` -- Sanitize structures
 ================================================================================
 
 .. module:: ost.conop.cleanup
diff --git a/modules/db/doc/db.rst b/modules/db/doc/db.rst
index a296c1ec6e5db939085a79dab3563841a38c5b39..3203a416b1ac89d779f957c7cbd8a6f0ed0f6cec 100644
--- a/modules/db/doc/db.rst
+++ b/modules/db/doc/db.rst
@@ -1,8 +1,8 @@
-Linear Database
+:mod:`~ost.db` - Linear Database
 ===============================================================================
 
-.. currentmodule:: ost.db
-
+.. module:: ost.db
+  :synopsis: Linear database.
 
 Many applications require to load lots of structures. Expecially on distributed
 file systems, io becomes a problem.
@@ -115,6 +115,7 @@ use an indexer to keep track of where to find data for a certain entry.
 
 
   .. method:: GetDataRange(name, chain_name)
+    :noindex:
 
     Get the range for a chain of an assembly
 
diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst
index 523926fc33fea5d92baaa86587b03766dc527656..635f9524de9ad7cc098c1682748143f52c8ba51c 100644
--- a/modules/doc/actions.rst
+++ b/modules/doc/actions.rst
@@ -20,13 +20,13 @@ Comparing two structures
 
 You can compare two structures from the command line with the
 ``ost compare-structures`` action. This can be considered a command line
-interface to :class:`ost.mol.alg.scoring.Scorer`
+interface to the :class:`~ost.mol.alg.scoring.Scorer`.
 
-.. warning::
-  ``compare-structures`` underwent a complete rewrite in OpenStructure
-  release 2.4.0. The old version is still available as
-  ``compare-structures-legacy`` with documentation available
-  :doc:`here <deprecated_actions>`.
+.. note::
+
+  This is a new implementation of the ``compare-structures`` action, introduced
+  in OpenStructure 2.4. The old version is still available as
+  :doc:`compare-structures-legacy <deprecated_actions>`.
 
 Details on the usage (output of ``ost compare-structures --help``):
 
@@ -38,25 +38,26 @@ Details on the usage (output of ``ost compare-structures --help``):
                                 [-rna] [-ec] [-d] [-ds DUMP_SUFFIX] [-ft]
                                 [-c CHAIN_MAPPING [CHAIN_MAPPING ...]] [--lddt]
                                 [--local-lddt] [--bb-lddt] [--bb-local-lddt]
-                                [--cad-score] [--local-cad-score]
+                                [--ilddt] [--cad-score] [--local-cad-score]
                                 [--cad-exec CAD_EXEC]
                                 [--usalign-exec USALIGN_EXEC]
                                 [--override-usalign-mapping] [--qs-score]
-                                [--dockq] [--ics] [--ips] [--rigid-scores]
-                                [--patch-scores] [--tm-score]
-                                [--lddt-no-stereochecks]
+                                [--dockq] [--dockq-capri-peptide] [--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]
-
+                                [--min-nuc-length MIN_NUC_LENGTH] [-v VERBOSITY]
+                                [--lddt-add-mdl-contacts]
+  
   Evaluate model against reference 
-
+  
   Example: ost compare-structures -m model.pdb -r reference.cif
-
+  
   Loads the structures and performs basic cleanup:
-
+  
    * Assign elements according to the PDB Chemical Component Dictionary
    * Map nonstandard residues to their parent residues as defined by the PDB
      Chemical Component Dictionary, e.g. phospho-serine => serine
@@ -65,18 +66,18 @@ Details on the usage (output of ``ost compare-structures --help``):
    * Remove unknown atoms, i.e. atoms that are not expected according to the PDB
      Chemical Component Dictionary
    * Select for peptide/nucleotide residues
-
+  
   The cleaned structures are optionally dumped using -d/--dump-structures
-
+  
   Output is written in JSON format (default: out.json). In case of no additional
   options, this is a dictionary with 8 keys describing model/reference comparison:
-
+  
    * "reference_chains": Chain names of reference
    * "model_chains": Chain names of model
    * "chem_groups": Groups of polypeptides/polynucleotides from reference that
      are considered chemically equivalent. You can derive stoichiometry from this.
      Contains only chains that are considered in chain mapping, i.e. pass a
-     size threshold (defaults: 10 for peptides, 4 for nucleotides).
+     size threshold (defaults: 6 for peptides, 4 for nucleotides).
    * "chem_mapping": List of same length as "chem_groups". Assigns model chains to
      the respective chem group. Again, only contains chains that are considered
      in chain mapping.
@@ -95,10 +96,10 @@ Details on the usage (output of ``ost compare-structures --help``):
    * "status": SUCCESS if everything ran through. In case of failure, the only
      content of the JSON output will be "status" set to FAILURE and an
      additional key: "traceback".
-
+  
   The following additional keys store relevant input parameters to reproduce
   results:
-
+  
    * "model"
    * "reference"
    * "fault_tolerant"
@@ -111,23 +112,25 @@ Details on the usage (output of ``ost compare-structures --help``):
    * "lddt_no_stereochecks"
    * "min_pep_length"
    * "min_nuc_length"
-
+   * "lddt_add_mdl_contacts"
+   * "dockq_capri_peptide"
+  
   The pairwise sequence alignments are computed with Needleman-Wunsch using
   BLOSUM62 (NUC44 for nucleotides). Many benchmarking scenarios preprocess the
   structures to ensure matching residue numbers (CASP/CAMEO). In these cases,
   enabling -rna/--residue-number-alignment is recommended.
-
+  
   Each score is opt-in and can be enabled with optional arguments.
-
+  
   Example to compute global and per-residue lDDT values as well as QS-score:
-
+  
   ost compare-structures -m model.pdb -r reference.cif --lddt --local-lddt --qs-score
-
+  
   Example to inject custom chain mapping
-
+  
   ost compare-structures -m model.pdb -r reference.cif -c A:B B:A
-
-  optional arguments:
+  
+  options:
     -h, --help            show this help message and exit
     -m MODEL, --model MODEL
                           Path to model file.
@@ -148,13 +151,13 @@ Details on the usage (output of ``ost compare-structures --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
+                          can specify the ID (as a string) of the one which
                           should be used.
     -rb REFERENCE_BIOUNIT, --reference-biounit REFERENCE_BIOUNIT
                           Only has an effect if reference is in mmcif format. By
                           default, the 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
+                          can specify the ID (as a string) of the one which
                           should be used.
     -rna, --residue-number-alignment
                           Make alignment based on residue number instead of
@@ -167,11 +170,12 @@ Details on the usage (output of ``ost compare-structures --help``):
                           the program fails for these cases.
     -d, --dump-structures
                           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.
+                          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.
     -ds DUMP_SUFFIX, --dump-suffix DUMP_SUFFIX
                           Use this suffix to dump structures. Defaults to
-                          .compare.structures.pdb.
+                          _compare_structures
     -ft, --fault-tolerant
                           Fault tolerant parsing.
     -c CHAIN_MAPPING [CHAIN_MAPPING ...], --chain-mapping CHAIN_MAPPING [CHAIN_MAPPING ...]
@@ -207,6 +211,9 @@ Details on the usage (output of ``ost compare-structures --help``):
                           lDDT in this case is only computed on backbone atoms:
                           CA for peptides and C3' for nucleotides. Per-residue
                           scores are accessible as described for local_lddt.
+    --ilddt               Compute global lDDT score which is solely based on
+                          inter-chain contacts and store as key "ilddt". Same
+                          stereochemical irregularities as for lddt apply.
     --cad-score           Compute global CAD's atom-atom (AA) score and store as
                           key "cad_score". --residue-number-alignment must be
                           enabled to compute this score. Requires
@@ -225,6 +232,11 @@ Details on the usage (output of ``ost compare-structures --help``):
                           Path to USalign executable to compute TM-score. If not
                           given, an OpenStructure internal copy of USalign code
                           is used.
+    --override-usalign-mapping
+                          Override USalign mapping and inject our own rigid
+                          mapping. Only works if external usalign executable is
+                          provided that is reasonably new and contains that
+                          feature.
     --qs-score            Compute QS-score, stored as key "qs_global", and the
                           QS-best variant, stored as key "qs_best". Interfaces
                           in the reference with non-zero contribution to QS-
@@ -262,6 +274,23 @@ Details on the usage (output of ``ost compare-structures --help``):
                           and "dockq_wave_full" add zeros in the average
                           computation for each interface that is only present in
                           the reference but not in the model.
+    --dockq-capri-peptide
+                          Flag that changes two things in the way DockQ and its
+                          underlying scores are computed which is proposed by
+                          the CAPRI community when scoring peptides (PMID:
+                          31886916). ONE: Two residues are considered in contact
+                          if any of their atoms is within 5A. This is relevant
+                          for fnat and fnonat scores. CAPRI suggests to lower
+                          this threshold to 4A for protein-peptide interactions.
+                          TWO: irmsd is computed on interface residues. A
+                          residue is defined as interface residue if any of its
+                          atoms is within 10A of another chain. CAPRI suggests
+                          to lower the default of 10A to 8A in combination with
+                          only considering CB atoms for protein-peptide
+                          interactions. Note that the resulting DockQ is not
+                          evaluated for these slightly updated fnat and irmsd
+                          (lrmsd stays the same).This flag has no influence on
+                          patch_dockq scores.
     --ics                 Computes interface contact similarity (ICS) related
                           scores. A contact between two residues of different
                           chains is defined as having at least one heavy atom
@@ -359,26 +388,36 @@ Details on the usage (output of ``ost compare-structures --help``):
                           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.
+                          Default: 6 - 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.
-
+                          Default: 4 - 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.
+    -v VERBOSITY, --verbosity VERBOSITY
+                          Set verbosity level. Defaults to 3 (Script).
+    --lddt-add-mdl-contacts
+                          Only using contacts in lDDT thatare within a certain
+                          distance threshold in the reference does not penalize
+                          for added model contacts. If set to True, this flag
+                          will also consider reference contacts that are within
+                          the specified distance threshold in the model but not
+                          necessarily in the reference. No contact will be added
+                          if the respective atom pair is not resolved in the
+                          reference.
 
 .. _ost compare ligand structures:
 
@@ -388,147 +427,158 @@ Comparing two structures with ligands
 You can compare two structures with non-polymer/small molecule ligands and
 compute lDDT-PLI and ligand RMSD scores from the command line with the
 ``ost compare-ligand-structures`` action. This can be considered a command
-line interface to :class:`ost.mol.alg.ligand_scoring.LigandScorer`.
+line interface to :class:`ost.mol.alg.ligand_scoring.LigandScorer` and more
+information about arguments and outputs can be found there.
 
 Details on the usage (output of ``ost compare-ligand-structures --help``):
 
 .. code-block:: console
 
-    usage: ost compare-ligand-structures [-h] -m MODEL [-ml [MODEL_LIGANDS ...]]
-                                         -r REFERENCE [-rl [REFERENCE_LIGANDS ...]]
-                                         [-o OUTPUT] [-mf {pdb,mmcif,cif}]
-                                         [-rf {pdb,mmcif,cif}] [-ft] [-rna] [-ec] [-sm]
-                                         [-gcm] [-c CHAIN_MAPPING [CHAIN_MAPPING ...]]
-                                         [-ra] [--lddt-pli] [--rmsd] [--radius RADIUS]
-                                         [--lddt-pli-radius LDDT_PLI_RADIUS]
-                                         [--lddt-lp-radius LDDT_LP_RADIUS]
-                                         [-v VERBOSITY] [--n-max-naive N_MAX_NAIVE]
-
-    Evaluate model with non-polymer/small molecule ligands against reference.
-
-    Example: ost compare-ligand-structures \
-        -m model.pdb \
-        -ml ligand.sdf \
-        -r reference.cif \
-        --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.
-
-    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.
-
-    Polymer/oligomeric ligands (saccharides, peptides, nucleotides) are not
-    supported.
-
-    Only minimal cleanup steps are performed (remove hydrogens, and for structures
-    of polymers only, remove unknown atoms and cleanup element column).
-
-    Ligands in mmCIF and PDB files must comply with the PDB component dictionary
-    definition, and have properly named residues and atoms, in order for
-    ligand connectivity to be loaded correctly. Ligands loaded from SDF files
-    are exempt from this restriction, meaning any arbitrary ligand can be assessed.
-
-    Output is written in JSON format (default: out.json). In case of no additional
-    options, this is a dictionary with three keys:
-
-     * "model_ligands": A list of ligands in the model. If ligands were provided
-       explicitly with --model-ligands, elements of the list will be the paths to
-       the ligand SDF file(s). Otherwise, they will be the chain name, residue
-       number and insertion code of the ligand, separated by a dot.
-     * "reference_ligands": A list of ligands in the reference. If ligands were
-       provided explicitly with --reference-ligands, elements of the list will be
-       the paths to the ligand SDF file(s). Otherwise, they will be the chain name,
-       residue number and insertion code of the ligand, separated by a dot.
-     * "status": SUCCESS if everything ran through. In case of failure, the only
-       content of the JSON output will be "status" set to FAILURE and an
-       additional key: "traceback".
-
-    Each score is opt-in and, be enabled with optional arguments and is added
-    to the output. Keys correspond to the values in "model_ligands" above.
-    Unassigned ligands are reported with a message in
-    "unassigned_model_ligands" and "unassigned_reference_ligands".
-
-    options:
-      -h, --help            show this help message and exit
-      -m MODEL, --mdl MODEL, --model MODEL
-                            Path to model file.
-      -ml [MODEL_LIGANDS ...], --mdl-ligands [MODEL_LIGANDS ...],
-                            --model-ligands [MODEL_LIGANDS ...]
-                            Path to model ligand files.
-      -r REFERENCE, --ref REFERENCE, --reference REFERENCE
-                            Path to reference file.
-      -rl [REFERENCE_LIGANDS ...], --ref-ligands [REFERENCE_LIGANDS ...],
-                            --reference-ligands [REFERENCE_LIGANDS ...]
-                            Path to reference ligand files.
-      -o OUTPUT, --out OUTPUT, --output OUTPUT
-                            Output file name. The output will be saved as a JSON
-                            file. default: out.json
-      -mf {pdb,mmcif,cif}, --mdl-format {pdb,mmcif,cif},
-                            --model-format {pdb,mmcif,cif}
-                            Format of model file. Inferred from path if not
-                            given.
-      -rf {pdb,mmcif,cif}, --reference-format {pdb,mmcif,cif},
-                            --ref-format {pdb,mmcif,cif}
-                            Format of reference file. Inferred from path if not
-                            given.
-      -ft, --fault-tolerant
-                            Fault tolerant parsing.
-      -rna, --residue-number-alignment
-                            Make alignment based on residue number instead of
-                            using a global BLOSUM62-based alignment (NUC44 for
-                            nucleotides).
-      -ec, --enforce-consistency
-                            Enforce consistency of residue names between the
-                            reference binding site and the model. By default
-                            residue name discrepancies are reported but the
-                            program proceeds. If this is set to True, the program
-                            will fail with an error message if the residues names
-                            differ. Note: more binding site mappings may be
-                            explored during scoring, but only inconsistencies in
-                            the selected mapping are reported.
-      -sm, --substructure-match
-                            Allow incomplete target ligands.
-      -gcm, --global-chain-mapping
-                            Use a global chain mapping.
-      -c CHAIN_MAPPING [CHAIN_MAPPING ...],
-                            --chain-mapping CHAIN_MAPPING [CHAIN_MAPPING ...]
-                            Custom mapping of chains between the reference and
-                            the model. Each separate mapping consist of key:value
-                            pairs where key is the chain name in reference and
-                            value is the chain name in model. Only has an effect
-                            if global-chain-mapping flag is set.
-      -ra, --rmsd-assignment
-                            Use RMSD for ligand assignment.
-      -u, --unassigned      Report unassigned model ligands in the output
-                            together with assigned ligands, with a null score,
-                            and reason for not being assigned.
-
-      --lddt-pli            Compute lDDT-PLI score and store as key "lddt-pli".
-      --rmsd                Compute RMSD score and store as key "rmsd".
-      --radius RADIUS       Inclusion radius for the binding site. Any residue
-                            with atoms within this distance of the ligand will
-                            be included in the binding site.
-      --lddt-pli-radius LDDT_PLI_RADIUS
-                            lDDT inclusion radius for lDDT-PLI.
-      --lddt-lp-radius LDDT_LP_RADIUS
-                            lDDT inclusion radius for lDDT-LP.
-      -v VERBOSITY, --verbosity VERBOSITY
-                            Set verbosity level. Defaults to 3 (INFO).
-      --n-max-naive N_MAX_NAIVE
-                            If number of chains in model and reference are
-                            below or equal that number, the global chain
-                            mapping will naively enumerate all possible
-                            mappings. A heuristic is used otherwise.
-
-
-Additional information about the scores and output values is available in
-:meth:`rmsd_details <ost.mol.alg.ligand_scoring.LigandScorer.rmsd_details>` and
-:meth:`lddt_pli_details <ost.mol.alg.ligand_scoring.LigandScorer.lddt_pli_details>`.
+  usage: ost compare-ligand-structures [-h] -m MODEL [-ml [MODEL_LIGANDS ...]]
+                                       -r REFERENCE
+                                       [-rl [REFERENCE_LIGANDS ...]] [-o OUTPUT]
+                                       [-mf {pdb,cif,mmcif}]
+                                       [-rf {pdb,cif,mmcif}] [-mb MODEL_BIOUNIT]
+                                       [-rb REFERENCE_BIOUNIT] [-ft] [-rna]
+                                       [-sm] [-cd COVERAGE_DELTA] [-v VERBOSITY]
+                                       [--full-results] [--lddt-pli]
+                                       [--lddt-pli-radius LDDT_PLI_RADIUS]
+                                       [--lddt-pli-amc] [--rmsd]
+                                       [--radius RADIUS]
+                                       [--lddt-lp-radius LDDT_LP_RADIUS] [-fbs]
+  
+  Evaluate model with non-polymer/small molecule ligands against reference.
+  
+  Example: ost compare-ligand-structures \
+      -m model.pdb \
+      -ml ligand.sdf \
+      -r reference.cif \
+      --lddt-pli --rmsd
+  
+  Structures of polymer entities (proteins and nucleotides) can be given in PDB
+  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 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 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
+  ligand connectivity to be loaded correctly. Ligands loaded from SDF files
+  are exempt from this restriction, meaning any arbitrary ligand can be assessed.
+  
+  Output is written in JSON format (default: out.json). In case of no additional
+  options, this is a dictionary with three keys:
+  
+   * "model_ligands": A list of ligands in the model. If ligands were provided
+     explicitly with --model-ligands, elements of the list will be the paths to
+     the ligand SDF file(s). Otherwise, they will be the chain name, residue
+     number and insertion code of the ligand, separated by a dot.
+   * "reference_ligands": A list of ligands in the reference. If ligands were
+     provided explicitly with --reference-ligands, elements of the list will be
+     the paths to the ligand SDF file(s). Otherwise, they will be the chain name,
+     residue number and insertion code of the ligand, separated by a dot.
+   * "status": SUCCESS if everything ran through. In case of failure, the only
+     content of the JSON output will be "status" set to FAILURE and an
+     additional key: "traceback".
+  
+  Each score is opt-in and the respective results are available in three keys:
+  
+   * "assigned_scores": A list with data for each pair of assigned ligands.
+     Data is yet another dict containing score specific information for that
+     ligand pair. The following keys are there in any case:
+  
+      * "model_ligand": The model ligand
+      * "reference_ligand": The target ligand to which model ligand is assigned to
+      * "score": The score
+      * "coverage": Fraction of model ligand atoms which are covered by target
+        ligand. Will only deviate from 1.0 if --substructure-match is enabled.
+  
+   * "model_ligand_unassigned_reason": Dictionary with unassigned model ligands
+     as key and an educated guess why this happened.
+  
+   * "reference_ligand_unassigned_reason": Dictionary with unassigned target ligands
+     as key and an educated guess why this happened.
+  
+  If --full-results is enabled, another element with key "full_results" is added.
+  This is a list of data items for each pair of model/reference ligands. The data
+  items follow the same structure as in "assigned_scores". If no score for a
+  specific pair of ligands could be computed, "score" and "coverage" are set to
+  null and a key "reason" is added giving an educated guess why this happened.
+  
+  options:
+    -h, --help            show this help message and exit
+    -m MODEL, --mdl MODEL, --model MODEL
+                          Path to model file.
+    -ml [MODEL_LIGANDS ...], --mdl-ligands [MODEL_LIGANDS ...], --model-ligands [MODEL_LIGANDS ...]
+                          Path to model ligand files.
+    -r REFERENCE, --ref REFERENCE, --reference REFERENCE
+                          Path to reference file.
+    -rl [REFERENCE_LIGANDS ...], --ref-ligands [REFERENCE_LIGANDS ...], --reference-ligands [REFERENCE_LIGANDS ...]
+                          Path to reference ligand files.
+    -o OUTPUT, --out OUTPUT, --output OUTPUT
+                          Output file name. The output will be saved as a JSON
+                          file. default: out.json
+    -mf {pdb,cif,mmcif}, --mdl-format {pdb,cif,mmcif}, --model-format {pdb,cif,mmcif}
+                          Format of model file. pdb reads pdb but also pdb.gz,
+                          same applies to cif/mmcif. Inferred from filepath if
+                          not given.
+    -rf {pdb,cif,mmcif}, --reference-format {pdb,cif,mmcif}, --ref-format {pdb,cif,mmcif}
+                          Format of reference file. pdb reads pdb but also
+                          pdb.gz, same applies to cif/mmcif. Inferred from
+                          filepath if not given.
+    -mb MODEL_BIOUNIT, --model-biounit MODEL_BIOUNIT
+                          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.
+    -rb REFERENCE_BIOUNIT, --reference-biounit REFERENCE_BIOUNIT
+                          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.
+    -ft, --fault-tolerant
+                          Fault tolerant parsing.
+    -rna, --residue-number-alignment
+                          Make alignment based on residue number instead of
+                          using a global BLOSUM62-based alignment (NUC44 for
+                          nucleotides).
+    -sm, --substructure-match
+                          Allow incomplete (ie partially resolved) target
+                          ligands.
+    -cd COVERAGE_DELTA, --coverage-delta COVERAGE_DELTA
+                          Coverage delta for partial ligand assignment.
+    -v VERBOSITY, --verbosity VERBOSITY
+                          Set verbosity level. Defaults to 3 (INFO).
+    --full-results        Outputs scoring results for all model/reference ligand
+                          pairs and store as key "full_results"
+    --lddt-pli            Compute lDDT-PLI scores and store as key "lddt_pli".
+    --lddt-pli-radius LDDT_PLI_RADIUS
+                          lDDT inclusion radius for lDDT-PLI.
+    --lddt-pli-amc        Add model contacts (amc) when computing lDDT-PLI.
+    --rmsd                Compute RMSD scores and store as key "rmsd".
+    --radius RADIUS       Inclusion radius to extract reference binding site
+                          that is used for RMSD computation. Any residue with
+                          atoms within this distance of the ligand will be
+                          included in the binding site.
+    --lddt-lp-radius LDDT_LP_RADIUS
+                          lDDT inclusion radius for lDDT-LP.
+    -fbs, --full-bs-search
+                          Enumerate all potential binding sites in the model
+                          when searching rigid superposition for RMSD
+                          computation
diff --git a/modules/doc/deprecated_actions.rst b/modules/doc/deprecated_actions.rst
index 44cb1aa12f9be2c2d55035fec72cf2666ba42967..c29566d46230238e7e0c85d404ee1695bce65b98 100644
--- a/modules/doc/deprecated_actions.rst
+++ b/modules/doc/deprecated_actions.rst
@@ -10,10 +10,10 @@ Comparing two structures - legacy implementation
 
 .. warning::
 
-  ``compare-structures`` underwent a complete rewrite in OpenStructure
-  release 2.4.0. Here we keep the original documentation. Call with
-  ``compare-structures-legacy`` instead of ``compare-structures`` as documented
-  below.
+  The ``compare-structures-legacy`` is the deprecated, original action to
+  compare structures. Consider using the new
+  :ref:`compare-structures action<ost compare structures>` which utilizes the
+  latest lDDT implementation.
 
 You can compare two structures in terms of quaternary structure score and
 lDDT scores between two complexes from the command line with the
@@ -51,11 +51,11 @@ In summary it performs the following steps:
   same requirements on your OST installation (needs compound library, ClustalW,
   numpy and scipy).
 
-Details on the usage (output of ``ost compare-structures --help``):
+Details on the usage (output of ``ost compare-structures-legacy --help``):
 
 .. code-block:: console
 
-  usage: ost compare-structures [-h] -m MODEL -r REFERENCE [-v VERBOSITY]
+  usage: ost compare-structures-legacy [-h] -m MODEL -r REFERENCE [-v VERBOSITY]
                                 [-o OUTPUT] [-d] [-ds DUMP_SUFFIX]
                                 [-rs REFERENCE_SELECTION] [-ms MODEL_SELECTION]
                                 [-ca] [-ft] [-cl COMPOUND_LIBRARY] [-ml]
@@ -72,7 +72,7 @@ Details on the usage (output of ``ost compare-structures --help``):
 
   eg.
 
-    ost compare-structures \
+    ost compare-structures-legacy \
         --model <MODEL> \
         --reference <REF> \
         --output output.json \
@@ -108,9 +108,9 @@ Details on the usage (output of ``ost compare-structures --help``):
         <FILEPATH>
 
   To be as much compatible with with CAMEO as possible one should call
-  compare-structures as follows:
+  compare-structures-legacy as follows:
 
-    ost compare-structures \
+    ost compare-structures-legacy \
         --model <MODEL> \
         --reference <REF> \
         --output output.json \
@@ -325,7 +325,7 @@ Example usage:
   $ CAMEO_TARGET_URL=https://www.cameo3d.org/static/data/modeling/2019.07.13/6PO4_F
   $ curl $CAMEO_TARGET_URL/bu_target_01.pdb > reference.pdb
   $ curl $CAMEO_TARGET_URL/servers/server20/oligomodel-1/oligomodel-1.pdb > model.pdb
-  $ $OST_ROOT/bin/ost compare-structures \
+  $ $OST_ROOT/bin/ost compare-structures-legacy \
         --model model.pdb --reference reference.pdb --output output.json \
         --qs-score --residue-number-alignment --lddt --structural-checks \
         --consistency-checks --inclusion-radius 15.0 --bond-tolerance 15.0 \
@@ -561,7 +561,7 @@ all the checking steps and calculate scores directly as here:
 
 .. code:: console
 
-  $ $OST_ROOT/bin/ost compare-structures \
+  $ $OST_ROOT/bin/ost compare-structures-legacy \
         --model model.pdb --reference reference.pdb --output output_qs.json \
         --qs-score --residue-number-alignment
 
diff --git a/modules/doc/install.rst b/modules/doc/install.rst
index 2f5470c56617356d5789cd0a7f569b939c05ace7..42cf59b918bcc27161421c9ff6cbd36bb4407e05 100644
--- a/modules/doc/install.rst
+++ b/modules/doc/install.rst
@@ -57,6 +57,11 @@ If you would like to use the :mod:`molecular mechanics <ost.mol.mm>` module:
 
 * `OpenMM <https://simtk.org/home/openmm>`_ (7.7.0)
 
+If you would like to do pairwise sequence alignments with parasail
+in the :mod:`bindings <ost.bindings>` module:
+
+* `parasail <https://github.com/jeffdaily/parasail/>`_ (2.6.2)
+
 We do not provide backwards compatibility to Python 2.7. The last
 release supporting Python 2.7 is 1.11.0.
 
@@ -178,9 +183,6 @@ can influence it.
   then available at python level. This option requires a Fortran compiler. 
   By default, this option is switched off.
 
-* `USE_NUMPY` allows OpenStructure to pass back data in NumPy format. By 
-  default, this is switched off.
-
 * `ENABLE_MM` controls whether the molecular mechanics module is enabled. By
   default, this is switched off. If it is turned on, you should also set the
   paths to your local OpenMM installation:
@@ -190,6 +192,13 @@ can influence it.
   * `OPEN_MM_PLUGIN_DIR`: the path for OpenMM plugins
   * see example below for commonly used paths
 
+* `ENABLE_PARASAIL` controls whether parasail should be enabled. By default,
+  this is switched off. If it is turned on, you must also set the paths
+  to your parasail installation:
+
+  * `PARASAIL_INCLUDE_DIR`: the include path containing the file parasail.h
+  * `PARASAIL_LIBRARY`: the parasail library
+
 * Several paths to other libraries can be set if they are not in the expected
   locations:
 
diff --git a/modules/geom/doc/composite.rst b/modules/geom/doc/composite.rst
index c8e9701b9e565e33e271e83f87150936b7868b5d..50c8e52d274c757ffa05ba1384e74320d11d3482 100644
--- a/modules/geom/doc/composite.rst
+++ b/modules/geom/doc/composite.rst
@@ -452,7 +452,7 @@ Operations on Geometrical Objects
   :raises: :exc:`~exceptions.RuntimeError` when the two objects do not intersect
   :rtype: :class:`Vec3` (:class:`Vec2` in case of :class:`Line2`)
 
-.. function:: IntersectionLine(plane2, plane2)
+.. function:: IntersectionLine(plane1, plane2)
 
   Returns the intersection line between `plane1` and `plane2`.
   
diff --git a/modules/gfx/doc/gfx.rst b/modules/gfx/doc/gfx.rst
index de9cf3ddbcf1170f9cfac59f7377ec284fdf3b5a..4d54795d01220eaf402c3dcbccebb8fb32ad548d 100644
--- a/modules/gfx/doc/gfx.rst
+++ b/modules/gfx/doc/gfx.rst
@@ -1,10 +1,10 @@
 :mod:`~ost.gfx` - Realtime 3D Rendering
 ================================================================================
 
-For a introduction to the :mod:`~ost.gfx` module, please have a look at the :doc:`../intro-03`.
-
 .. module:: ost.gfx
   :synopsis: Realtime 3D Rendering
+
+For a introduction to the :mod:`~ost.gfx` module, please have a look at the :doc:`../intro-03`.
   
 .. toctree::
   :maxdepth: 2
diff --git a/modules/gfx/pymod/export_primlist.cc b/modules/gfx/pymod/export_primlist.cc
index 4538f366e1a2b5c4f2c4e5280194ddbbf5f6e3e2..e0d21eb816b64b0272dfde7a4ed5f78f24005dc5 100644
--- a/modules/gfx/pymod/export_primlist.cc
+++ b/modules/gfx/pymod/export_primlist.cc
@@ -26,122 +26,16 @@ using namespace boost::python;
 using namespace ost;
 using namespace ost::gfx;
 
-/* The following #include triggers a deprecation warning upon compilation:
-
-In file included from /unibas/lcs-software/software/Python/2.7.11-goolf-1.7.20/lib/python2.7/site-packages/numpy/core/include/numpy/ndarraytypes.h:1781:0,
-                 from /unibas/lcs-software/software/Python/2.7.11-goolf-1.7.20/lib/python2.7/site-packages/numpy/core/include/numpy/ndarrayobject.h:18,
-                 from /unibas/lcs-software/software/Python/2.7.11-goolf-1.7.20/lib/python2.7/site-packages/numpy/core/include/numpy/arrayobject.h:4,
-                 from /home/zohixe92/build/ost-develop/modules/gfx/pymod/export_primlist.cc:30:
-/unibas/lcs-software/software/Python/2.7.11-goolf-1.7.20/lib/python2.7/site-packages/numpy/core/include/numpy/npy_1_7_deprecated_api.h:15:2: warning: #warning "Using deprecated NumPy API, disable it by " "#defining NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION" [-Wcpp]
- #warning "Using deprecated NumPy API, disable it by " \
-  ^
-
-It looks like just including <numpy/arrayobject.h>, without actually using anything from it, already triggers the
-warning. This could be a side effect of other includes in export_primlist.cc though, such as boost.
-
-The Numpy C API documentation <https://docs.scipy.org/doc/numpy-1.15.1/reference/c-api.deprecations.html> is very
-unclear about what is deprecated exactly (the whole API or only direct data access?) The Array API doc
-<https://docs.scipy.org/doc/numpy-1.16.0/reference/c-api.array.html> doesn't clearly state what to import instead,
-and while some functions are marked as deprecated I couldn't see that we are using any of them. Last, the migration sed
-script <https://github.com/numpy/numpy/blob/master/tools/replace_old_macros.sed> didn't trigger any changes.
-
-The warnings appear to be safe though, behavior has been checked in <https://jira.biozentrum.unibas.ch/browse/SCHWED-3149>
-and Numpy guarantees to maintain them until the next major release (2.0). So it is safe to ignore them for now.
-They can be silenced with the following #define, however it was decided to keep them for now as functionality *will*
-disappear in the future.
-
-#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
-
-In the future it might be desirable to move to the newer API in Boost::Python::NumPy
-which uses modern C++ instead of old-style C macros.
-<https://www.boost.org/doc/libs/1_64_0/libs/python/doc/html/numpy/reference/ndarray.html>
-*/
-#if OST_NUMPY_SUPPORT_ENABLED
-#include <numpy/arrayobject.h>
-#endif
-
 namespace {
+  // used numpy support that has been deprecated...
   void add_mesh(PrimList& p, object ova, object ona, object oca, object oia)
   {
-#if OST_NUMPY_SUPPORT_ENABLED
-    if(!PyArray_Check(ova.ptr())) {
-      throw Error("ova is not a numpy array");
-    }
-    PyArrayObject* va=reinterpret_cast<PyArrayObject*>(ova.ptr());
-    if(!PyArray_ISCONTIGUOUS(va)) {
-      throw Error("expected vertex array to be contiguous");
-    }
-    if(PyArray_TYPE(va)!=NPY_FLOAT) {
-      throw Error("expected vertex array to be of dtype=float32");
-    }
-    size_t v_size=PyArray_SIZE(va);
-    if(v_size%3!=0) {
-      throw Error("expected vertex array size to be divisible by 3");
-    }
-    size_t v_count=v_size/3;
-    float* vp=reinterpret_cast<float*>(PyArray_DATA(va));
-    float* np=0;
-    float* cp=0;
-    if(!ona.is_none()) {
-      if(!PyArray_Check(ona.ptr())) {
-        throw Error("ona is not a numpy array");
-      }
-      PyArrayObject* na=reinterpret_cast<PyArrayObject*>(ona.ptr());
-      if(!PyArray_ISCONTIGUOUS(na)) {
-        throw Error("expected normal array to be contiguous");
-      }
-      if(PyArray_TYPE(na)!=NPY_FLOAT) {
-        throw Error("expected normal array to be of dtype=float32");
-      }
-      if((size_t)PyArray_SIZE(na)!=v_size) {
-        throw Error("expected normal array size to match vertex array size");
-      }
-      np=reinterpret_cast<float*>(PyArray_DATA(na));
-    }
-    if(!oca.is_none()) {
-      if(!PyArray_Check(oca.ptr())) {
-        throw Error("oca is not a numpy array");
-      }
-      PyArrayObject* ca=reinterpret_cast<PyArrayObject*>(oca.ptr());
-      if(!PyArray_ISCONTIGUOUS(ca)) {
-        throw Error("expected color array to be contiguous");
-      }
-      if(PyArray_TYPE(ca)!=NPY_FLOAT) {
-        throw Error("expected color array to be of dtype=float32");
-      }
-      if((size_t)PyArray_SIZE(ca)!=v_count*4) {
-        throw Error("expected color array size to equal vertex-count x 4");
-      }
-      cp=reinterpret_cast<float*>(PyArray_DATA(ca));
-    }
-    if(!PyArray_Check(oia.ptr())) {
-      throw Error("oia is not a numpy array");
-    }
-    PyArrayObject* ia=reinterpret_cast<PyArrayObject*>(oia.ptr());
-    if(!PyArray_ISCONTIGUOUS(ia)) {
-      throw Error("expected vertex array to be contiguous");
-    }
-    if(PyArray_TYPE(ia)!=NPY_UINT) {
-      throw Error("expected vertex array to be of dtype=uint32");
-    }
-    size_t i_size=PyArray_SIZE(ia);
-    unsigned int* ip=reinterpret_cast<unsigned int*>(PyArray_DATA(ia));
-
-    p.AddMesh(vp,np,cp,v_count,ip,i_size/3);
-#else
-    throw Error("AddMesh requires compiled-in numpy support");
-#endif
+    throw Error("AddMesh requires compiled-in numpy support and that has been deprecated");
   }
 }
 
 void export_primlist()
 {
-#if OST_NUMPY_SUPPORT_ENABLED
-  // The following define enforces no return value when calling import_array
-  #define NUMPY_IMPORT_ARRAY_RETVAL
-  import_array(); // magic handshake for numpy module
-#endif
-
   class_<PrimList, bases<GfxObj>, boost::shared_ptr<PrimList>, boost::noncopyable>("PrimList", init<const String& >())
     .def("Clear",&PrimList::Clear)
     .def("_add_line",&PrimList::AddLine)
diff --git a/modules/gfx/tests/test_gfx.py b/modules/gfx/tests/test_gfx.py
index 2baf689d8a4054663826426340bc9026974872df..d4635ca18ae643b451f9ab739573dfcbc99f0020 100644
--- a/modules/gfx/tests/test_gfx.py
+++ b/modules/gfx/tests/test_gfx.py
@@ -28,15 +28,6 @@ import ost.mol as mol
 import ost.gfx as gfx
 import ost.geom as geom
 
-if ost.WITH_NUMPY:
-  has_numpy=True
-  try:
-    import numpy
-  except ImportError as e:
-    has_numpy=False
-else:
-  has_numpy=False
-
 def col_delta(c1,c2):
   return geom.Distance(geom.Vec3(c1[0],c1[1],c1[2]),geom.Vec3(c2[0],c2[1],c2[2]))
 
@@ -120,38 +111,6 @@ class TestGfx(unittest.TestCase):
     pl.AddCyl(geom.Vec3(0,0,0),geom.Vec3(1,2,3),radius1=0.5,radius2=0.1,color1=gfx.BLUE,color2=gfx.GREEN)
     pl.AddText("foo",[0,2,3])
     pl.AddText("bar",[-2,0,0],color=gfx.WHITE,point_size=8)
-    if has_numpy:
-      pl.AddMesh(numpy.zeros((5,3),dtype=numpy.float32),
-                 numpy.zeros((5,3),dtype=numpy.float32),
-                 numpy.zeros((5,4),dtype=numpy.float32),
-                 numpy.zeros((2,3),dtype=numpy.uint32))
-      pl.AddMesh(numpy.zeros((7,3),dtype=numpy.float32),
-                 None,
-                 None,
-                 numpy.zeros((4,3),dtype=numpy.uint32))
-
-      # Passing wrong data type should fail
-      with self.assertRaises(Exception):
-        pl.AddMesh(numpy.zeros((5, 3), dtype=numpy.uint32),
-                   numpy.zeros((5, 3), dtype=numpy.float32),
-                   numpy.zeros((5, 4), dtype=numpy.float32),
-                   numpy.zeros((2, 3), dtype=numpy.uint32))
-      with self.assertRaises(Exception):
-        pl.AddMesh(numpy.zeros((5, 3), dtype=numpy.float32),
-                   numpy.zeros((5, 3), dtype=numpy.uint32),
-                   numpy.zeros((5, 4), dtype=numpy.float32),
-                   numpy.zeros((2, 3), dtype=numpy.uint32))
-      with self.assertRaises(Exception):
-        pl.AddMesh(numpy.zeros((5, 3), dtype=numpy.float32),
-                   numpy.zeros((5, 3), dtype=numpy.float32),
-                   numpy.zeros((5, 4), dtype=numpy.uint32),
-                   numpy.zeros((2, 3), dtype=numpy.uint32))
-      with self.assertRaises(Exception):
-        pl.AddMesh(numpy.zeros((5, 3), dtype=numpy.float32),
-                   numpy.zeros((5, 3), dtype=numpy.float32),
-                   numpy.zeros((5, 4), dtype=numpy.float32),
-                   numpy.zeros((2, 3), dtype=numpy.float32))
-                 
 
 if __name__== '__main__':
   from ost import testutils
diff --git a/modules/gui/doc/layout.rst b/modules/gui/doc/layout.rst
index 5906dd96480480eb231af83ddf2ecdf146bba269..8fcdcf45b221a5f5dc7f80fa90c8b4cee5d6a738 100644
--- a/modules/gui/doc/layout.rst
+++ b/modules/gui/doc/layout.rst
@@ -112,6 +112,7 @@ how to add a  widget to the MDI area:
     :type  name: :class:`QWindowState`
 
   .. method:: AddPersistentWidget(title, name, widget, width, height, x, y)
+    :noindex:
 
      Add a widget whose geometry is preserved across application relaunches
      For widgets that are volatile, use #AddWidget()
@@ -258,6 +259,7 @@ and finally display it in the right side bar:
     :type  limit: :class:`int`
 
   .. method:: AddWidgetToPool(name, widget)
+    :noindex:
 
      Add a widget to the widget pool. Same as :meth:`AddWidgetToPool`
      
diff --git a/modules/img/alg/doc/alg.rst b/modules/img/alg/doc/alg.rst
index 5e38b19b56f626664ae8f91d99d66d028f946f47..1825f56c544b73078df97daba86bf52afc1bb8e6 100644
--- a/modules/img/alg/doc/alg.rst
+++ b/modules/img/alg/doc/alg.rst
@@ -1,4 +1,4 @@
-:mod:`img.alg <ost.img.alg>` - Image Processing Algorithms
+:mod:`~ost.img.alg` - Image Processing Algorithms
 ================================================================================
 
 .. module:: ost.img.alg
@@ -495,5 +495,3 @@ most important ones.
 
    :type  maximum: float
 
-   .. method:: GetBins()
-
diff --git a/modules/img/base/doc/img.rst b/modules/img/base/doc/img.rst
index 9fe712166cb3240e94bdecf5b146e571c5372bfe..b36b0cd692ed02c18a450bd38c6912f6b51217ec 100644
--- a/modules/img/base/doc/img.rst
+++ b/modules/img/base/doc/img.rst
@@ -1,14 +1,15 @@
 :mod:`~ost.img` - Images and Density Maps
 ================================================================================
 
+.. module:: ost.img
+   :synopsis: Images and density maps
+
 .. toctree::
   :hidden:
 
   point-size-extent
+  ../alg/alg
 
-.. module:: ost.img
-   :synopsis: Images and density maps
-              
 Introduction : The ImageHandle
 --------------------------------------------------------------------------------
 
diff --git a/modules/index.rst b/modules/index.rst
index 9727d322be7f61df6d9c20dd71f457ab6326f4be..9a286f1c114187f2c10e59968a108e447f18e2a6 100644
--- a/modules/index.rst
+++ b/modules/index.rst
@@ -8,30 +8,10 @@ OpenStructure documentation
   install
   intro
   users
-  base/generic
   base/base
-  geom/geom
-  mol/base/mol
-  mol/alg/molalg
-  mol/mm/molmm
-  conop/conop
-  img/base/img
-  img/alg/alg
-  seq/base/seq
-  seq/alg/seqalg
-  db/db
-
-  bindings/bindings
-
-  io/io
-  gfx/gfx
-  gui/gui
   newmodule
   external
   contributing
-  table
-  mol/alg/lddt
-  mol/alg/molck
   actions
 
 For Starters
@@ -98,7 +78,7 @@ Graphical User Interface
 Varia
 --------------------------------------------------------------------------------
 
-**Datasets**: :doc:`tabular data <table>`
+**Datasets**: :doc:`tabular data <base/table>`
 
 **Supported File Formats**: :doc:`structure formats<io/structure_formats>` | :doc:`sequence formats <io/sequence_formats>` | :doc:`sequence profile formats <io/sequence_profile_formats>` | :doc:`image formats <io/image_formats>`
 
diff --git a/modules/io/doc/io.rst b/modules/io/doc/io.rst
index 70174b3753f094fb5654c9a89a650c04943cb422..87bd4d3c808e7f6e6a2e990d1353c859ed3684a8 100644
--- a/modules/io/doc/io.rst
+++ b/modules/io/doc/io.rst
@@ -1,6 +1,9 @@
 :mod:`~ost.io` - Input and Output of Sequences, Structures and Maps
 ================================================================================
 
+.. module:: ost.io
+  :synopsis: Input and output of sequences, alignments, structures, images and density maps.
+
 .. toctree::
   :hidden:
   
@@ -11,10 +14,7 @@
   mmcif
   profile
 
-.. module:: ost.io
-  :synopsis: Input and output of sequences, alignments, structures, images and density maps.
-
-The io module deals with the input and output of :class:`entities 
+The io module deals with the input and output of :class:`entities
 <ost.mol.EntityHandle>`, :class:`alignments <ost.seq.AlignmentHandle>`, 
 :class:`sequences <ost.seq.SequenceHandle>`, :class:`images 
 <ost.img.ImageHandle>`. Importers for common file formats containing molecules 
diff --git a/modules/io/doc/mmcif.rst b/modules/io/doc/mmcif.rst
index 91d6cda1f8f9a9461326f67257d1df9a6ebc0222..1c7d17c98ed50a92261d15ba90175914fd39d1ed 100644
--- a/modules/io/doc/mmcif.rst
+++ b/modules/io/doc/mmcif.rst
@@ -45,8 +45,8 @@ The following categories of a mmCIF file are considered by the reader:
 * ``pdbx_database_PDB_obs_spr``: Verbose information on obsoleted/ superseded
   entries, stored in :class:`MMCifInfoObsolete`
 * ``struct_ref`` stored in :class:`MMCifInfoStructRef`
-* ``struct_ref_seq`` stored in :class:`MMCifInfoStructRefSeqDif`
-* ``struct_ref_seq_dif`` stored in :class:`MMCifInfoStructRefDif`
+* ``struct_ref_seq`` stored in :class:`MMCifInfoStructRefSeq`
+* ``struct_ref_seq_dif`` stored in :class:`MMCifInfoStructRefSeqDif`
 * ``database_pdb_rev`` (mmCIF dictionary version < 5) stored in
   :class:`MMCifInfoRevisions`
 * ``pdbx_audit_revision_history`` and ``pdbx_audit_revision_details``
@@ -65,8 +65,7 @@ Notes:
   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
-  :meth:`~MMCifInfo.GetPDBMMCifChainTr` if a non-empty SEQRES record exists for
-  that chain (this should exclude ligands and water).
+  :meth:`~MMCifInfo.GetPDBMMCifChainTr` (the latter only for polymer chains).
 * Molecular entities in mmCIF are identified by an ``entity.id``, which is
   extracted from ``atom_site.label_entity_id`` for the first atom of the chain.
   It is added as string property named "entity_id" to the
@@ -141,7 +140,7 @@ of the annotation available.
     :meth:`SetMethod`.
 
     Some PDB entries have multiple experimental methods. This function
-    only a single one of them.
+    returns only a single one of them.
 
   .. attribute:: resolution
 
@@ -195,7 +194,11 @@ of the annotation available.
 
   .. attribute:: struct_refs
 
-    Lists all links to external databases in the mmCIF file.
+    Lists all links to external databases in the mmCIF file as a
+    list of :class:`MMCifInfoStructRef`.
+
+    Also available as :meth:`GetStructRefs`. May also be modified by
+    :meth:`SetStructRefs`.
 
   .. attribute:: revisions
 
@@ -288,6 +291,16 @@ of the annotation available.
 
   .. method:: GetStructDetails()
 
+    See :attr:`struct_details`
+
+  .. method:: SetStructRef(refs)
+
+    See :attr:`struct_refs`
+
+  .. method:: GetStructRef()
+
+    See :attr:`struct_refs`
+
   .. method:: AddMMCifPDBChainTr(cif_chain_id, pdb_chain_id)
 
     Set up a translation for a certain mmCIF chain name to the traditional PDB
@@ -1142,16 +1155,22 @@ of the annotation available.
     :attr:`db_name`.
 
     :type: :class:`str`
+  
+  .. attribute:: aligned_seqs
+
+    List of aligned sequences (all entries of the struct_ref_seq category 
+    mapping to this struct_ref) as :class:`MMCifInfoStructRefSeq`.
+
+    Also available as :meth:`GetAlignedSeqs`.
 
   .. method:: GetAlignedSeq(name)
 
-    Returns the aligned sequence for the given name, None if the sequence does 
+    Returns the aligned sequence for the given name, None if the sequence does
     not exist.
-  
-  .. attribute:: aligned_seqs
 
-    List of aligned sequences (all entries of the struct_ref_seq category 
-    mapping to this struct_ref).
+  .. method:: GetAlignedSeqs()
+
+    See :attr:`aligned_seqs`
 
 .. class:: MMCifInfoStructRefSeq
 
@@ -1182,8 +1201,8 @@ of the annotation available.
 
   .. attribute:: difs
 
-    List of differences between the deposited sequence and the sequence in the 
-    database.
+    List of differences (:class:`MMCifInfoStructRefSeqDif`) between the
+    deposited sequence and the sequence in the database.
 
   .. attribute:: chain_name
 
@@ -1194,12 +1213,19 @@ of the annotation available.
   A particular difference between the deposited sequence and the sequence in 
   the database.
 
-  .. attribute:: rnum
+  .. attribute:: seq_rnum
 
     The residue number (1-based) of the residue in the deposited sequence
 
     :type: :class:`int`
 
+  .. attribute:: db_rnum
+
+    The number of the residue in the database sequence or '?' if
+    'struct_ref_seq_dif.pdbx_seq_db_seq_num' was missing.
+
+    :type: :class:`str`
+
   .. attribute:: details
 
     A textual description of the difference, e.g. point mutation, 
@@ -1417,16 +1443,21 @@ of the annotation available.
 
     :class:`str`
 
-  .. attribute:: seqres
+  .. attribute:: seqres_canonical
+
+    Canonical SEQRES - empty string if entity is not of type "polymer".
+    This contains the canonical sequence extracted from the
+    ``_entity_poly.pdbx_seq_one_letter_code_can`` data item.
+
+    :type: :class:`str`
+
+  .. attribute:: seqres_pdbx
 
-    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.
+    PDBx SEQRES - empty string if entity is not of type "polymer".
+    This contains the sequence extracted from the
+    ``_entity_poly.pdbx_seq_one_letter_code`` data item.
+    Modifications and non-standard amino acids are represented by
+    their three letter code in brackets, e.g. "(MSE)"
 
     :type: :class:`str`
 
@@ -1784,6 +1815,7 @@ a mmCIF file according to `mmcif_pdbx_v50 <https://mmcif.wwpdb.org/dictionaries/
 
   * id
   * type
+  * name
 
 * `_atom_type <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/atom_type.html>`_
 
diff --git a/modules/io/doc/profile.rst b/modules/io/doc/profile.rst
index 9ab8a395cc0e6b99d583fd2eff1dabfcab25d1d9..0dd9908675393478ee3c28ce83311872b60cd0e0 100644
--- a/modules/io/doc/profile.rst
+++ b/modules/io/doc/profile.rst
@@ -52,7 +52,7 @@ STRICT
 
   .. code-block:: python
 
-    IOProfile(dialect='PDB', fault_tolerant=False, quack_mode=False,
+    IOProfile(dialect='PDB', fault_tolerant=False,
               processor=conop.RuleBasedProcessor(conop.GetDefaultLib()))
 
 SLOPPY:
@@ -61,7 +61,7 @@ SLOPPY:
 
   .. code-block:: python
 
-    IOProfile(dialect='PDB', fault_tolerant=True, quack_mode=True,
+    IOProfile(dialect='PDB', fault_tolerant=True,
               processor=conop.RuleBasedProcessor(conop.GetDefaultLib()))
 
 CHARMM:
@@ -71,7 +71,7 @@ CHARMM:
 
   .. code-block:: python
 
-    IOProfile(dialect='CHARMM', fault_tolerant=True, quack_mode=False,
+    IOProfile(dialect='CHARMM', fault_tolerant=True,
               processor=conop.RuleBasedProcessor(conop.GetDefaultLib()))
 
 .. note:: 
@@ -92,7 +92,7 @@ CHARMM:
 The IOProfile Class
 --------------------------------------------------------------------------------
 
-.. class:: IOProfile(dialect='PDB', quack_mode=False, fault_tolerant=False,\
+.. class:: IOProfile(dialect='PDB', fault_tolerant=False,\
                      join_spread_atom_records=False, no_hetatms=False,\
                      calpha_only=False, read_conect=False, processor=None)
 
@@ -108,16 +108,6 @@ The IOProfile Class
     support for chain names with length up to 4 characters (column 72-76) and
     increase the size of the residue name to 4 residues.
 
-  .. attribute:: quack_mode
-
-    :type: bool
-
-    Read/write property. When quack_mode is enabled, the chemical class for
-    unknown residues is guessed based on its atoms and connectivity. Turn this
-    on if you are working with non-standard conforming PDB files and are
-    experiencing problems with the rendering of the backbone trace and/or see
-    peptidic residues with unknown chemical classes.
-
   .. attribute:: fault_tolerant
 
     :type: bool
diff --git a/modules/io/doc/structure_formats.rst b/modules/io/doc/structure_formats.rst
index 1ed16923ca17cf853b724424775df561a173a73d..2fe0eaf676f9bc5f146225563a398011e0614a71 100644
--- a/modules/io/doc/structure_formats.rst
+++ b/modules/io/doc/structure_formats.rst
@@ -36,7 +36,7 @@ the .gz file extension.
   .cif, .cif.gz
 
 *Format Name*
-  mmcif
+  cif
 
 PQR
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py
index 91d2593a28eb67030f1191846a1075a4b538ee3c..66a518def1a71f81b638090da38f3a743584e2ae 100644
--- a/modules/io/pymod/__init__.py
+++ b/modules/io/pymod/__init__.py
@@ -30,11 +30,11 @@ class IOProfiles:
     else:
       processor = conop.HeuristicProcessor()
     self['STRICT'] = IOProfile(dialect='PDB', fault_tolerant=False,
-                               quack_mode=False, processor=processor.Copy())
+                               processor=processor.Copy())
     self['SLOPPY'] = IOProfile(dialect='PDB', fault_tolerant=True,
-                               quack_mode=True, processor=processor.Copy())
+                               processor=processor.Copy())
     self['CHARMM'] = IOProfile(dialect='CHARMM', fault_tolerant=True,
-                               quack_mode=False, processor=processor.Copy())
+                               processor=processor.Copy())
     self['DEFAULT'] = 'STRICT'
 
   def __getitem__(self, key):
@@ -80,7 +80,7 @@ def _override(val1, val2):
     return val1
 
 def LoadPDB(filename, restrict_chains="", no_hetatms=None,
-            fault_tolerant=None, load_multi=False, quack_mode=None,
+            fault_tolerant=None, load_multi=False,
             join_spread_atom_records=None, calpha_only=None,
             profile='DEFAULT', remote=False, remote_repo='pdb',
             dialect=None, seqres=False, bond_feasibility_check=None,
@@ -112,11 +112,6 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None,
                      multi-PDB files.
   :type load_multi: :class:`bool`
 
-  :param quack_mode: Guess the chemical class for unknown residues based on its
-                     atoms and connectivity. If set, overrides the value of
-                     :attr:`IOProfile.quack_mode`.
-  :type quack_mode: :class:`bool`
-
   :param join_spread_atom_records: If set, overrides the value of 
                                    :attr:`IOProfile.join_spread_atom_records`.
   :type join_spread_atom_records: :class:`bool`
@@ -206,7 +201,6 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None,
   prof.calpha_only=_override(prof.calpha_only, calpha_only)
   prof.no_hetatms=_override(prof.no_hetatms, no_hetatms)
   prof.dialect=_override(prof.dialect, dialect)
-  prof.quack_mode=_override(prof.quack_mode, quack_mode)
   prof.read_conect=_override(prof.read_conect, read_conect)
   if prof.processor:
     prof.processor.check_bond_feasibility=_override(prof.processor.check_bond_feasibility, 
@@ -436,16 +430,15 @@ def LoadMMCIF(filename, fault_tolerant=None, calpha_only=None,
   try:
     ent = mol.CreateEntity()
     reader = MMCifReader(filename, ent, prof)
-    
+
     # NOTE: to speed up things, we could introduce a restrict_chains parameter
     #       similar to the one in LoadPDB. Here, it would have to be a list/set
     #       of chain-name-strings.
 
     #if reader.HasNext():
-    reader.Parse()
+    reader.Parse() # branch links are connected in here
     if prof.processor:
       prof.processor.Process(ent)
-      reader.info.ConnectBranchLinks()
     #else:
     #  raise IOError("File doesn't contain any entities")
     if seqres and info:
diff --git a/modules/io/pymod/export_mmcif_io.cc b/modules/io/pymod/export_mmcif_io.cc
index 455dc1ed124bd0a3c9334af88b2a1669548dfd5f..551103b8832d121b58fdb3e1c92cd538b916efcf 100644
--- a/modules/io/pymod/export_mmcif_io.cc
+++ b/modules/io/pymod/export_mmcif_io.cc
@@ -107,7 +107,6 @@ void export_mmcif_io()
   class_<MMCifReader, boost::noncopyable>("MMCifReader", init<const String&, EntityHandle&, const IOProfile&>())
     .def("Parse", &MMCifReader::Parse)
     .def("SetRestrictChains", &MMCifReader::SetRestrictChains)
-    .def("SetReadCanonicalSeqRes", &MMCifReader::SetReadCanonicalSeqRes)
     .def("GetSeqRes", &MMCifReader::GetSeqRes)
     .def("GetInfo", make_function(&MMCifReader::GetInfo,
                                   return_value_policy<copy_const_reference>()))
@@ -116,8 +115,6 @@ void export_mmcif_io()
                                 return_value_policy<copy_const_reference>()),
                   &MMCifReader::SetRestrictChains)
     .add_property("seqres", &MMCifReader::GetSeqRes)
-    .add_property("read_seqres", &MMCifReader::GetReadSeqRes, 
-                  &MMCifReader::SetReadSeqRes)
     .add_property("info", make_function(&MMCifReader::GetInfo,
                                    return_value_policy<copy_const_reference>()))
     ;
@@ -155,6 +152,11 @@ void export_mmcif_io()
     .def("Write", &WrapStarWriterWrite, (arg("data_name"), arg("filename")))
   ;
 
+  class_<ChainNameGenerator>("ChainNameGenerator", init<>())
+    .def("Get", &ChainNameGenerator::Get)
+    .def("Reset", &ChainNameGenerator::Reset)
+    ;
+
   class_<MMCifWriterEntity>("MMCifWriterEntity", no_init)
     .def("FromPolymer", &MMCifWriterEntity::FromPolymer).staticmethod("FromPolymer")
     .def("AddHet", &MMCifWriterEntity::AddHet, (arg("rnum"), arg("mon_id")))
@@ -297,37 +299,37 @@ void export_mmcif_io()
     .def(vector_indexing_suite<std::vector<MMCifInfoTransOpPtrList >, true >())
   ;
   class_<MMCifInfoStructRef, MMCifInfoStructRefPtr>("MMCifInfoStructRef", no_init)
-  	.add_property("id", make_function(&MMCifInfoStructRef::GetID, 
-  				        return_value_policy<copy_const_reference>()))
-  	.add_property("db_name", make_function(&MMCifInfoStructRef::GetDBName, 
-  				        return_value_policy<copy_const_reference>()))
-  	.add_property("db_id", make_function(&MMCifInfoStructRef::GetDBID, 
-  				        return_value_policy<copy_const_reference>()))
-  	.add_property("entity_id", make_function(&MMCifInfoStructRef::GetEntityID, 
-  				        return_value_policy<copy_const_reference>()))
-  	.add_property("db_access", make_function(&MMCifInfoStructRef::GetDBAccess, 
-  				        return_value_policy<copy_const_reference>()))
-  	.def("GetAlignedSeq", &MMCifInfoStructRef::GetAlignedSeq, arg("align_id"))
-  	.def("GetAlignedSeqs", &MMCifInfoStructRef::GetAlignedSeqs)
-  	.add_property("aligned_seqs", &MMCifInfoStructRef::GetAlignedSeqs)
+    .add_property("id", make_function(&MMCifInfoStructRef::GetID, 
+                  return_value_policy<copy_const_reference>()))
+    .add_property("db_name", make_function(&MMCifInfoStructRef::GetDBName, 
+                  return_value_policy<copy_const_reference>()))
+    .add_property("db_id", make_function(&MMCifInfoStructRef::GetDBID, 
+                  return_value_policy<copy_const_reference>()))
+    .add_property("entity_id", make_function(&MMCifInfoStructRef::GetEntityID, 
+                  return_value_policy<copy_const_reference>()))
+    .add_property("db_access", make_function(&MMCifInfoStructRef::GetDBAccess, 
+                  return_value_policy<copy_const_reference>()))
+    .def("GetAlignedSeq", &MMCifInfoStructRef::GetAlignedSeq, arg("align_id"))
+    .def("GetAlignedSeqs", &MMCifInfoStructRef::GetAlignedSeqs)
+    .add_property("aligned_seqs", &MMCifInfoStructRef::GetAlignedSeqs)
  ; 
   class_<MMCifInfoStructRefSeq, MMCifInfoStructRefSeqPtr>("MMCifInfoStructRefSeq", no_init)
-  	.add_property("align_id", make_function(&MMCifInfoStructRefSeq::GetID, 
-  				        return_value_policy<copy_const_reference>()))
-  	.add_property("chain_name", make_function(&MMCifInfoStructRefSeq::GetChainName, 
-  				        return_value_policy<copy_const_reference>()))
-  	.add_property("seq_begin", &MMCifInfoStructRefSeq::GetSeqBegin)
-  	.add_property("seq_end", &MMCifInfoStructRefSeq::GetSeqEnd)
-  	.add_property("db_begin", &MMCifInfoStructRefSeq::GetDBBegin)
-  	.add_property("db_end", &MMCifInfoStructRefSeq::GetDBEnd)
-  	.add_property("difs", make_function(&MMCifInfoStructRefSeq::GetDifs,
-  				        return_value_policy<copy_const_reference>()))
+    .add_property("align_id", make_function(&MMCifInfoStructRefSeq::GetID, 
+                  return_value_policy<copy_const_reference>()))
+    .add_property("chain_name", make_function(&MMCifInfoStructRefSeq::GetChainName, 
+                  return_value_policy<copy_const_reference>()))
+    .add_property("seq_begin", &MMCifInfoStructRefSeq::GetSeqBegin)
+    .add_property("seq_end", &MMCifInfoStructRefSeq::GetSeqEnd)
+    .add_property("db_begin", &MMCifInfoStructRefSeq::GetDBBegin)
+    .add_property("db_end", &MMCifInfoStructRefSeq::GetDBEnd)
+    .add_property("difs", make_function(&MMCifInfoStructRefSeq::GetDifs,
+                  return_value_policy<copy_const_reference>()))
   ;
   class_<MMCifInfoStructRefSeqDif, 
-  	     MMCifInfoStructRefSeqDifPtr>("MMCifInfoStructRefSeqDif", no_init)
-  	.add_property("details", make_function(&MMCifInfoStructRefSeqDif::GetDetails, 
-  				        return_value_policy<copy_const_reference>()))
-  	.add_property("seq_rnum", &MMCifInfoStructRefSeqDif::GetSeqRNum)
+         MMCifInfoStructRefSeqDifPtr>("MMCifInfoStructRefSeqDif", no_init)
+    .add_property("details", make_function(&MMCifInfoStructRefSeqDif::GetDetails, 
+                  return_value_policy<copy_const_reference>()))
+    .add_property("seq_rnum", &MMCifInfoStructRefSeqDif::GetSeqRNum)
     .add_property("db_rnum", make_function(&MMCifInfoStructRefSeqDif::GetDBRNum,
                                            return_value_policy<copy_const_reference>()))
   ;
@@ -377,13 +379,13 @@ void export_mmcif_io()
   ;
 
   class_<MMCifInfoStructRefs>("MMCifInfoStructRefs", init<>())
-  	.def(vector_indexing_suite<MMCifInfoStructRefs, true>())
+    .def(vector_indexing_suite<MMCifInfoStructRefs, true>())
   ;
   class_<MMCifInfoStructRefSeqs>("MMCifInfoStructRefSeqs", init<>())
-  	.def(vector_indexing_suite<MMCifInfoStructRefSeqs, true>())
+    .def(vector_indexing_suite<MMCifInfoStructRefSeqs, true>())
   ;
   class_<MMCifInfoStructRefSeqDifs>("MMCifInfoStructRefSeqDifs", init<>())
-  	.def(vector_indexing_suite<MMCifInfoStructRefSeqDifs, true>())
+    .def(vector_indexing_suite<MMCifInfoStructRefSeqDifs, true>())
   ;
   class_<std::vector<MMCifInfoBioUnit> >("MMCifInfoBioUnitList", init<>())
     .def(vector_indexing_suite<std::vector<MMCifInfoBioUnit> >())
@@ -466,22 +468,14 @@ void export_mmcif_io()
   ;
 
   class_<MMCifInfoEntityBranchLink>("MMCifInfoEntityBranchLink",
-                                    init<mol::AtomHandle,
-                                    mol::AtomHandle, unsigned char>())
-    .def("GetAtom1", &MMCifInfoEntityBranchLink::GetAtom1)
-    .def("GetAtom2", &MMCifInfoEntityBranchLink::GetAtom2)
-    .def("GetBondOrder", &MMCifInfoEntityBranchLink::GetBondOrder)
-    .def("ConnectBranchLink", &MMCifInfoEntityBranchLink::ConnectBranchLink)
-    .def("SetAtom1", &MMCifInfoEntityBranchLink::SetAtom1)
-    .def("SetAtom2", &MMCifInfoEntityBranchLink::SetAtom2)
-    .def("SetBondOrder", &MMCifInfoEntityBranchLink::SetBondOrder)
-    .def(self_ns::str(self))
-    .add_property("atom1", &MMCifInfoEntityBranchLink::GetAtom1,
-                  &MMCifInfoEntityBranchLink::SetAtom1)
-    .add_property("atom2", &MMCifInfoEntityBranchLink::GetAtom2,
-                  &MMCifInfoEntityBranchLink::SetAtom2)
-    .add_property("bond_order", &MMCifInfoEntityBranchLink::GetBondOrder,
-                  &MMCifInfoEntityBranchLink::SetBondOrder)
+                                    init<int, int, const String&,
+                                         const String&,
+                                         unsigned char>())
+    .add_property("rnum1", &MMCifInfoEntityBranchLink::rnum1)
+    .add_property("rnum2", &MMCifInfoEntityBranchLink::rnum2)
+    .add_property("aname1", &MMCifInfoEntityBranchLink::aname1)
+    .add_property("aname2", &MMCifInfoEntityBranchLink::aname2)
+    .add_property("bond_order", &MMCifInfoEntityBranchLink::bond_order)
   ;
 
   class_<MMCifInfoEntityBranchLinkMap>("MMCifInfoEntityBranchLinkMap", init<>())
@@ -501,7 +495,8 @@ void export_mmcif_io()
    .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("seqres_canonical", &MMCifEntityDesc::seqres_canonical)
+   .add_property("seqres_pdbx", &MMCifEntityDesc::seqres_pdbx)
    .add_property("mon_ids", &MMCifEntityDesc::mon_ids)
    .add_property("hetero_num", &MMCifEntityDesc::hetero_num)
    .add_property("hetero_ids", &MMCifEntityDesc::hetero_ids)
@@ -530,6 +525,10 @@ void export_mmcif_io()
                                    return_value_policy<copy_const_reference>()))
     .def("SetStructDetails", &MMCifInfo::SetStructDetails)
     .def("GetStructDetails", &MMCifInfo::GetStructDetails)
+    .def("SetStructRefs", make_function(&MMCifInfo::SetStructRefs,
+                                   return_value_policy<copy_const_reference>()))
+    .def("GetStructRefs", make_function(&MMCifInfo::GetStructRefs,
+                                   return_value_policy<copy_const_reference>()))
     .def("SetObsoleteInfo", &MMCifInfo::SetObsoleteInfo)
     .def("GetObsoleteInfo", &MMCifInfo::GetObsoleteInfo)
     .def("AddMMCifPDBChainTr", &MMCifInfo::AddMMCifPDBChainTr)
@@ -544,11 +543,8 @@ void export_mmcif_io()
           arg("minor")=-1))
     .def("GetRevisions", &MMCifInfo::GetRevisions)
     .def("AddEntityBranchLink", &MMCifInfo::AddEntityBranchLink)
-    .def("GetEntityBranchLinks", &MMCifInfo::GetEntityBranchLinks)
     .def("GetEntityBranchByChain", &MMCifInfo::GetEntityBranchByChain)
-    .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)
@@ -569,7 +565,7 @@ void export_mmcif_io()
     .add_property("struct_details", &MMCifInfo::GetStructDetails,
                   &MMCifInfo::SetStructDetails)
     .add_property("struct_refs", make_function(&MMCifInfo::GetStructRefs,
-    			        return_value_policy<copy_const_reference>()))
+                  return_value_policy<copy_const_reference>()))
     .add_property("obsolete", &MMCifInfo::GetObsoleteInfo,
                   &MMCifInfo::SetObsoleteInfo)
     .add_property("revisions", &MMCifInfo::GetRevisions)
diff --git a/modules/io/pymod/export_pdb_io.cc b/modules/io/pymod/export_pdb_io.cc
index cad44b855f2869f3234ad22bbc3c5a66ede2da8b..7e0926352674e0ce6878f022775de28c07823c81 100644
--- a/modules/io/pymod/export_pdb_io.cc
+++ b/modules/io/pymod/export_pdb_io.cc
@@ -45,9 +45,8 @@ void remove_profiles() {
 void export_pdb_io()
 {
   class_<IOProfile>("IOProfile",
-         init<String,bool,bool,bool,bool,bool,bool,
+         init<String,bool,bool,bool,bool,bool,
               conop::ProcessorPtr>((arg("dialect")="PDB",
-                                    arg("quack_mode")=false,
                                     arg("fault_tolerant")=false,
                                     arg("join_spread_atom_records")=false,
                                     arg("no_hetatms")=false,
@@ -57,7 +56,6 @@ void export_pdb_io()
     .def(init<const IOProfile&>())
     .def_readwrite("dialect", &IOProfile::dialect)
     .def_readwrite("fault_tolerant", &IOProfile::fault_tolerant)
-    .def_readwrite("quack_mode", &IOProfile::quack_mode)
     .def_readwrite("no_hetatms", &IOProfile::no_hetatms)
     .def_readwrite("calpha_only", &IOProfile::calpha_only)
     .def_readwrite("join_spread_atom_records", &IOProfile::join_spread_atom_records)
diff --git a/modules/io/src/mol/chemdict_parser.cc b/modules/io/src/mol/chemdict_parser.cc
index cf47edb6fe500a82dda179acef119689ccef074e..2213225d696f832b460799d00cda331f8bd24354 100644
--- a/modules/io/src/mol/chemdict_parser.cc
+++ b/modules/io/src/mol/chemdict_parser.cc
@@ -101,7 +101,7 @@ void ChemdictParser::OnDataItem(const StarDataItem& item)
         *i=toupper(*i);
       }
       // The type of water is set to "?". let's change it to water...
-      if (compound_->GetID()=="HOH") {
+      if ((compound_->GetID()=="HOH") || (compound_->GetID()=="DOD")) {
         compound_->SetChemClass(mol::ChemClass(mol::ChemClass::WATER));
         compound_->SetOneLetterCode('.');
       } else {
diff --git a/modules/io/src/mol/entity_io_mmcif_handler.cc b/modules/io/src/mol/entity_io_mmcif_handler.cc
index fa12d5a5ae9b98afb9c005d7e4f3141ff53acb4e..fe5674788226f40e6dc5a0a789c8e501e5e9c968 100644
--- a/modules/io/src/mol/entity_io_mmcif_handler.cc
+++ b/modules/io/src/mol/entity_io_mmcif_handler.cc
@@ -55,13 +55,8 @@ void EntityIOMMCIFHandler::Import(mol::EntityHandle& ent,
   MMCifReader reader(stream,ent,  
                      IOProfileRegistry::Instance().GetDefault());
   reader.Parse();
-  // This is a hack: the reader is not available in
-  // file_loader.cc/ FileLoader::TryLoadEntity, but this is where the Conop
-  // processor is called to establish covalent bonds. Since RequiresProcessor()
-  // always returns true, the mechanism always tries to establish bonds, so we
-  // do that here.
-  MMCifInfo info = reader.GetInfo();
-  info.ConnectBranchLinks();
+  // branch links are already connect in Parse call
+  // all other connectivity is delegated to processor call
 }
 
 void EntityIOMMCIFHandler::Export(const mol::EntityView& ent,
@@ -76,13 +71,8 @@ void EntityIOMMCIFHandler::Import(mol::EntityHandle& ent,
   MMCifReader reader(filename, ent,  
                      IOProfileRegistry::Instance().GetDefault());
   reader.Parse();
-  // This is a hack: the reader is not available in
-  // file_loader.cc/ FileLoader::TryLoadEntity, but this is where the Conop
-  // processor is called to establish covalent bonds. Since RequiresProcessor()
-  // always returns true, the mechanism always tries to establish bonds, so we
-  // do that here.
-  MMCifInfo info = reader.GetInfo();
-  info.ConnectBranchLinks();
+  // branch links are already connect in Parse call
+  // all other connectivity is delegated to processor call
 }
 
 bool EntityIOMMCIFHandler::ProvidesImport(const boost::filesystem::path& loc,
diff --git a/modules/io/src/mol/io_profile.hh b/modules/io/src/mol/io_profile.hh
index d8f078e391fd867e847c71ecd821eafba12ad78f..8f1d045075b4e700739988d457b0eb6680adefc6 100644
--- a/modules/io/src/mol/io_profile.hh
+++ b/modules/io/src/mol/io_profile.hh
@@ -30,20 +30,19 @@ namespace ost { namespace io {
 
 struct DLLEXPORT IOProfile {
 public:
-  IOProfile(String d, bool qm, bool ft, bool js, bool nh, 
+  IOProfile(String d, bool ft, bool js, bool nh, 
             bool co, bool rc, conop::ProcessorPtr proc=conop::ProcessorPtr()):
-    dialect(d), quack_mode(qm), fault_tolerant(ft), join_spread_atom_records(js), 
+    dialect(d), fault_tolerant(ft), join_spread_atom_records(js), 
     no_hetatms(nh), calpha_only(co), read_conect(rc),  processor(proc)
   {
   }
 
-  IOProfile(): dialect("PDB"), quack_mode(false), fault_tolerant(false), 
+  IOProfile(): dialect("PDB"), fault_tolerant(false), 
     join_spread_atom_records(false), no_hetatms(false),
     calpha_only(false), read_conect(false), processor()
   { }
 
   String              dialect;
-  bool                quack_mode;
   bool                fault_tolerant;
   bool                join_spread_atom_records;
   bool                no_hetatms;
@@ -52,7 +51,7 @@ public:
   conop::ProcessorPtr processor;
   IOProfile Copy()
   {
-    return IOProfile(dialect, quack_mode, fault_tolerant, join_spread_atom_records, 
+    return IOProfile(dialect, fault_tolerant, join_spread_atom_records, 
                      no_hetatms, calpha_only, read_conect,  
                      processor ? processor->Copy() : conop::ProcessorPtr());
   }
@@ -61,8 +60,7 @@ public:
 
 inline  std::ostream& operator<<(std::ostream& stream, const IOProfile& p)
 {
-  stream << "IOProfile(dialect='" << p.dialect
-         << "', quack_mode=" << (p.quack_mode ? "True" : "False") << ", "
+  stream << "IOProfile(dialect='" << p.dialect << ", "
          << "join_spread_atom_records=" << (p.join_spread_atom_records ? "True" : "False") << ", "
          << "calpha_only=" << (p.calpha_only ? "True" : "False") << ", "
          << "fault_tolerant=" << (p.fault_tolerant ? "True" : "False") << ", "
diff --git a/modules/io/src/mol/mmcif_info.cc b/modules/io/src/mol/mmcif_info.cc
index e723440a4acf6f086a6e89d514ef5066d19d9a02..77ae604029e8a0b71a00a3c0b48fec6972c5bf61 100644
--- a/modules/io/src/mol/mmcif_info.cc
+++ b/modules/io/src/mol/mmcif_info.cc
@@ -23,14 +23,22 @@
 
 namespace ost { namespace io {
 
-void MMCifInfo::AddMMCifPDBChainTr(String cif, String pdb)
+void MMCifInfo::AddMMCifPDBChainTr(String cif, String pdb, bool fault_tolerant)
 {
   std::map<String, String>::iterator tr_it = cif_2_pdb_chain_id_.find(cif);
   if (tr_it != cif_2_pdb_chain_id_.end()) {
-    throw IOException("mmCIF chain id '"+ cif +"' is already mapped to '"+
-                      tr_it->second+"'.");
+    std::stringstream msg;
+    msg << "mmCIF chain id '" <<  cif << "' is already mapped to '" <<
+           tr_it->second << "'. Cannot map it to '" <<  pdb << "'." ;
+    if(fault_tolerant) {
+      LOG_WARNING(msg.str());
+      return;
+    } else {
+      throw IOException(msg.str());
+    }
+  } else {
+    cif_2_pdb_chain_id_.insert(std::pair<String, String>(cif, pdb));
   }
-  cif_2_pdb_chain_id_.insert(std::pair<String, String>(cif, pdb));
 }
 
 String MMCifInfo::GetMMCifPDBChainTr(String cif) const
@@ -41,14 +49,22 @@ String MMCifInfo::GetMMCifPDBChainTr(String cif) const
   return tr_it->second;
 }
 
-void MMCifInfo::AddPDBMMCifChainTr(String pdb, String cif)
+void MMCifInfo::AddPDBMMCifChainTr(String pdb, String cif, bool fault_tolerant)
 {
   std::map<String, String>::iterator tr_it = pdb_2_cif_chain_id_.find(pdb);
   if (tr_it != pdb_2_cif_chain_id_.end()) {
-    throw IOException("PDB chain id '"+ pdb +"' is already mapped to '"+
-                      tr_it->second+"'.");
+    std::stringstream msg;
+    msg << "PDB chain id '" <<  pdb << "' is already mapped to '" <<
+           tr_it->second << "'. Cannot map it to '" <<  cif << "'." ;
+    if(fault_tolerant) {
+      LOG_WARNING(msg.str());
+      return;
+    } else {
+      throw IOException(msg.str());
+    }
+  } else {
+    pdb_2_cif_chain_id_.insert(std::pair<String, String>(pdb, cif));
   }
-  pdb_2_cif_chain_id_.insert(std::pair<String, String>(pdb, cif));
 }
 
 String MMCifInfo::GetPDBMMCifChainTr(String pdb) const
@@ -59,14 +75,23 @@ String MMCifInfo::GetPDBMMCifChainTr(String pdb) const
   return tr_it->second;
 }
 
-void MMCifInfo::AddMMCifEntityIdTr(String cif, String ent_id)
+void MMCifInfo::AddMMCifEntityIdTr(String cif, String ent_id, bool fault_tolerant)
 {
   std::map<String, String>::iterator tr_it = cif_2_entity_id_.find(cif);
   if (tr_it != cif_2_entity_id_.end()) {
-    throw IOException("mmCIF chain id '" + cif + "' is already mapped to "
-                      "entity id '" + tr_it->second + "'.");
+    std::stringstream msg;
+    msg << "mmCIF chain id '" <<  cif << "' is already mapped to " <<
+           "entity id '" << tr_it->second << "'. Cannot map it to '" <<
+           ent_id << "'." ;
+    if(fault_tolerant) {
+      LOG_WARNING(msg.str());
+      return;
+    } else {
+      throw IOException(msg.str());
+    }
+  } else {
+    cif_2_entity_id_.insert(std::pair<String, String>(cif, ent_id));
   }
-  cif_2_entity_id_.insert(std::pair<String, String>(cif, ent_id));
 }
 
 String MMCifInfo::GetMMCifEntityIdTr(String cif) const
@@ -170,18 +195,18 @@ void MMCifInfoBioUnit::Merge(MMCifInfoBioUnit& from)
 
 MMCifInfoStructRefSeqPtr 
 MMCifInfoStructRef::AddAlignedSeq(const String& aid, const String& chain_name, 
-		                              int seq_begin, int seq_end, int db_begin, 
-		                              int db_end)
+                                  int seq_begin, int seq_end, int db_begin, 
+                                  int db_end)
 {
-	std::map<String, MMCifInfoStructRefSeqPtr>::const_iterator i=seqs_.find(aid);
-	if (i!=seqs_.end()) {
-		throw IOException("duplicate align_id for struct_ref '"+id_+"'");
-	}
-	MMCifInfoStructRefSeqPtr p(new MMCifInfoStructRefSeq(aid, chain_name,
-				                                               seq_begin, seq_end, 
-				                                               db_begin, db_end));
-	seqs_[aid]=p;
-	return p;
+  std::map<String, MMCifInfoStructRefSeqPtr>::const_iterator i=seqs_.find(aid);
+  if (i!=seqs_.end()) {
+    throw IOException("duplicate align_id for struct_ref '"+id_+"'");
+  }
+  MMCifInfoStructRefSeqPtr p(new MMCifInfoStructRefSeq(aid, chain_name,
+                                                       seq_begin, seq_end, 
+                                                       db_begin, db_end));
+  seqs_[aid]=p;
+  return p;
 }
 
 
@@ -196,48 +221,21 @@ MMCifInfoStructRef::GetAlignedSeq(const String& aid) const
 MMCifInfoStructRefSeqDifPtr 
 MMCifInfoStructRefSeq::AddDif(int seq_rnum, const String& db_rnum, const String& details)
 {
-	MMCifInfoStructRefSeqDifPtr d(new MMCifInfoStructRefSeqDif(seq_rnum, db_rnum,
-				                                                     details));
-	difs_.push_back(d);
-	return d;
+  MMCifInfoStructRefSeqDifPtr d(new MMCifInfoStructRefSeqDif(seq_rnum, db_rnum,
+                                                             details));
+  difs_.push_back(d);
+  return d;
 }
 
 void MMCifInfo::AddEntityBranchLink(String chain_name,
-                                    mol::AtomHandle atom1,
-                                    mol::AtomHandle atom2,
-                                    unsigned char bond_order)
-{
-  if (!atom1.IsValid() || !atom2.IsValid()) {
-    /* Would love to give details about the atoms... but atom names are not
-       available at this point. */
-    LOG_WARNING("Invalid branch link found in chain '"+chain_name+"'.");
-    return;
-  }
-  // check if element already exists
-  MMCifInfoEntityBranchLinkMap::iterator blm_it =
-                                               entity_branches_.find(chain_name);
-  if (blm_it == entity_branches_.end()) {
-    // `find` points to the end of the map so chain_name was not found
-    std::pair<MMCifInfoEntityBranchLinkMap::iterator, bool> rit =
-     entity_branches_.insert(MMCifInfoEntityBranchLinkMap::value_type(chain_name,
-                                      std::vector<MMCifInfoEntityBranchLink>()));
-    // let blm_it point to the new element so we can add to the vector
-    blm_it = rit.first;
-  }
-  // add new branch element
-  blm_it->second.push_back(MMCifInfoEntityBranchLink(atom1, atom2, bond_order));
-}
-
-const std::vector<MMCifInfoEntityBranchLink> MMCifInfo::GetEntityBranchLinks() const
-{
-  std::vector<MMCifInfoEntityBranchLink> all_links;
-  MMCifInfoEntityBranchLinkMap::const_iterator blm_it;
-  for (blm_it = entity_branches_.begin();
-       blm_it != entity_branches_.end(); ++blm_it) {
-    std::copy(blm_it->second.begin(), blm_it->second.end(),
-              std::back_inserter(all_links));
-  }
-  return all_links;
+                                    int rnum1, int rnum2,
+                                    const String& aname1,
+                                    const String& aname2,
+                                    unsigned char bond_order) {
+  // [] operator creates new value if no such element exists for key
+  entity_branches_[chain_name].push_back(MMCifInfoEntityBranchLink(rnum1, rnum2,
+                                                                   aname1, aname2,
+                                                                   bond_order));
 }
 
 const std::vector<MMCifInfoEntityBranchLink> MMCifInfo::GetEntityBranchByChain(
@@ -263,36 +261,6 @@ const std::vector<String> MMCifInfo::GetEntityBranchChainNames() const
   return chain_names;
 }
 
-const mol::ChainHandleList MMCifInfo::GetEntityBranchChains() const
-{
-  std::vector<mol::ChainHandle> chains;
-  MMCifInfoEntityBranchLinkMap::const_iterator blm_it;
-  for (blm_it = entity_branches_.begin();
-       blm_it != entity_branches_.end(); ++blm_it) {
-    chains.push_back(blm_it->second[0].GetAtom1().GetResidue().GetChain());
-  }
-
-  return chains;
-}
-
-void MMCifInfo::ConnectBranchLinks()
-{
-  MMCifInfoEntityBranchLinkMap::iterator blm_it;
-  for (blm_it = entity_branches_.begin();
-       blm_it != entity_branches_.end(); ++blm_it) {
-    // We assume that one chain only comes from one entity, so we go with one
-    // editor per chain
-    std::vector<MMCifInfoEntityBranchLink>::iterator blv_it =
-                                                          blm_it->second.begin();
-    if (blv_it != blm_it->second.end()) {
-      mol::XCSEditor editor = blv_it->GetAtom1().GetEntity().EditXCS();
-      for (; blv_it != blm_it->second.end(); ++blv_it) {
-        blv_it->ConnectBranchLink(editor);
-      }
-    }
-  }
-}
-
 const MMCifEntityDesc& MMCifInfo::GetEntityDesc(const String& entity_id) const {
   MMCifEntityDescMap::const_iterator it = entity_desc_.find(entity_id);
   if(it == entity_desc_.end()) {
@@ -330,8 +298,9 @@ std::vector<String> MMCifInfo::GetEntityIdsOfType(const String& entity_type) con
 
 std::ostream& operator<<(std::ostream& os, const MMCifInfoEntityBranchLink& eb)
 {
-  os << "<MMCifInfoEntityBranchLink atom1:" << eb.GetAtom1() << " atom2:"
-     << eb.GetAtom2() << ">";
+  os << "<MMCifInfoEntityBranchLink rnum1:" << eb.rnum1 <<
+     " rnum2: " << eb.rnum2 << " aname1: " << eb.aname1 <<
+     " aname2: " << eb.aname2 << "bond_order: " << eb.bond_order << '>';
   return os;
 }
 
@@ -341,8 +310,7 @@ std::ostream& operator<<(std::ostream& os,
   os << "<MMCifInfoEntityBranchLinkList";
   std::vector<MMCifInfoEntityBranchLink>::const_iterator bl_it;
   for (bl_it = eb_list.begin(); bl_it != eb_list.end(); ++bl_it) {
-    os << " <atom1:" << bl_it->GetAtom1() << " atom2:"
-       << bl_it->GetAtom2() << ">";
+    os << *bl_it;
   }
   os << ">";
   return os;
diff --git a/modules/io/src/mol/mmcif_info.hh b/modules/io/src/mol/mmcif_info.hh
index 438b906115670a8b97086b6af1d26710f474a450..73d3c25d2b69feafb098ed4f0d1dbd00add0657a 100644
--- a/modules/io/src/mol/mmcif_info.hh
+++ b/modules/io/src/mol/mmcif_info.hh
@@ -846,47 +846,47 @@ typedef std::vector<MMCifInfoStructRefSeqDifPtr> MMCifInfoStructRefSeqDifs;
 class DLLEXPORT_OST_IO MMCifInfoStructRef {
 public:
   MMCifInfoStructRef(const String& id, const String& ent_id, 
-  		               const String& db_name, 
-  		               const String& db_ident, const String& db_access):
-  	id_(id), ent_id_(ent_id), db_name_(db_name), db_ident_(db_ident), 
-  	db_access_(db_access)
-	{ }
+                     const String& db_name,
+                     const String& db_ident, const String& db_access):
+    id_(id), ent_id_(ent_id), db_name_(db_name), db_ident_(db_ident),
+    db_access_(db_access)
+  { }
   const String& GetID() const { return id_; }
   const String& GetDBName() const { return db_name_; }
   const String& GetDBID() const { return db_ident_; }
   const String& GetEntityID() const { return ent_id_; }
   const String& GetDBAccess() const { return db_access_; }
-  MMCifInfoStructRefSeqPtr AddAlignedSeq(const String& align_id, 
-  		                                   const String& chain_name, int seq_begin, 
-  		                                   int seq_end, int db_begin, int db_end);
+  MMCifInfoStructRefSeqPtr AddAlignedSeq(const String& align_id,
+                                         const String& chain_name, int seq_begin,
+                                         int seq_end, int db_begin, int db_end);
   MMCifInfoStructRefSeqPtr GetAlignedSeq(const String& align_id) const;
   MMCifInfoStructRefSeqs GetAlignedSeqs() const
-	{
-		MMCifInfoStructRefSeqs seqs;
-		seqs.reserve(seqs_.size());
-		for (std::map<String, MMCifInfoStructRefSeqPtr>::const_iterator
-				 i=seqs_.begin(), e=seqs_.end(); i!=e; ++i) {
-		  seqs.push_back(i->second);
-		}
-		return seqs;
-	}
+  {
+    MMCifInfoStructRefSeqs seqs;
+    seqs.reserve(seqs_.size());
+    for (std::map<String, MMCifInfoStructRefSeqPtr>::const_iterator
+         i=seqs_.begin(), e=seqs_.end(); i!=e; ++i) {
+      seqs.push_back(i->second);
+    }
+    return seqs;
+  }
 private:
-	String  id_;
-	String  ent_id_;
-	String  db_name_;
-	String  db_ident_;
-	String  db_access_;
-	std::map<String, MMCifInfoStructRefSeqPtr> seqs_;
+  String  id_;
+  String  ent_id_;
+  String  db_name_;
+  String  db_ident_;
+  String  db_access_;
+  std::map<String, MMCifInfoStructRefSeqPtr> seqs_;
 };
 
 class DLLEXPORT_OST_IO MMCifInfoStructRefSeq {
 public:
-  MMCifInfoStructRefSeq(const String& align_id, const String& chain_name, 
-  		                  int seq_begin, int seq_end, 
-  		                  int db_begin, int db_end):
-  	id_(align_id), chain_name_(chain_name), 
-  	seq_begin_(seq_begin), seq_end_(seq_end), db_begin_(db_begin), db_end_(db_end)
-	{ }
+  MMCifInfoStructRefSeq(const String& align_id, const String& chain_name,
+                        int seq_begin, int seq_end,
+                        int db_begin, int db_end):
+    id_(align_id), chain_name_(chain_name),
+    seq_begin_(seq_begin), seq_end_(seq_end), db_begin_(db_begin), db_end_(db_end)
+  { }
 
   const String& GetID() const { return id_; }
   const String& GetChainName() const { return chain_name_; }
@@ -894,68 +894,58 @@ public:
   int GetSeqEnd() const { return seq_end_; }
   int GetDBBegin() const { return db_begin_; }
   int GetDBEnd() const { return db_end_; }
-  MMCifInfoStructRefSeqDifPtr AddDif(int seq_num, const String& db_rnum, 
+  MMCifInfoStructRefSeqDifPtr AddDif(int seq_num, const String& db_rnum,
                                      const String& details);
   const std::vector<MMCifInfoStructRefSeqDifPtr>& GetDifs() const { return difs_; }
 private:
-	String   id_;
-	String   chain_name_;
-	int      seq_begin_;
-	int      seq_end_;
-	int      db_begin_;
-	int      db_end_;
-	std::vector<MMCifInfoStructRefSeqDifPtr> difs_;
+  String   id_;
+  String   chain_name_;
+  int      seq_begin_;
+  int      seq_end_;
+  int      db_begin_;
+  int      db_end_;
+  std::vector<MMCifInfoStructRefSeqDifPtr> difs_;
 };
 
 class DLLEXPORT_OST_IO MMCifInfoStructRefSeqDif {
 public:
-	MMCifInfoStructRefSeqDif(int seq_rnum, const String& db_rnum, const String& details): 
-		seq_rnum_(seq_rnum), db_rnum_(db_rnum), details_(details) {}
-	int GetSeqRNum() const { return seq_rnum_;}
-	const String& GetDBRNum() const { return db_rnum_; }
-	const String& GetDetails() const { return details_; }
+  MMCifInfoStructRefSeqDif(int seq_rnum, const String& db_rnum, const String& details):
+    seq_rnum_(seq_rnum), db_rnum_(db_rnum), details_(details) {}
+  int GetSeqRNum() const { return seq_rnum_;}
+  const String& GetDBRNum() const { return db_rnum_; }
+  const String& GetDetails() const { return details_; }
 private:
-	int    seq_rnum_;
-	String db_rnum_;
-	String details_;
+  int    seq_rnum_;
+  String db_rnum_;
+  String details_;
 };
 
 /// \brief Store information on branched structures (oligosaccharides)
 ///
-class DLLEXPORT_OST_IO MMCifInfoEntityBranchLink {
-public:
-  MMCifInfoEntityBranchLink(mol::AtomHandle atom1,
-                            mol::AtomHandle atom2,
-                            unsigned char bond_order):
-atom1_(atom1), atom2_(atom2), bond_order_(bond_order) {}
-  mol::AtomHandle GetAtom1() const { return atom1_;}
-  mol::AtomHandle GetAtom2() const { return atom2_; }
-  unsigned char GetBondOrder() const { return bond_order_; }
-  void SetAtom1(mol::AtomHandle atom) { atom1_ = atom; }
-  void SetAtom2(mol::AtomHandle atom) { atom2_ = atom; }
-  void SetBondOrder(unsigned char bond_order) { bond_order_ = bond_order; }
-  void ConnectBranchLink(mol::XCSEditor editor) {
-    editor.Connect(atom1_, atom2_, bond_order_);
-  }
-
-  bool operator==(const MMCifInfoEntityBranchLink& eb) const {
-    if (this->atom1_ != eb.atom1_) {
-      return false;
-    }
-    if (this->atom2_ != eb.atom2_) {
-      return false;
-    }
-    return true;
+struct DLLEXPORT_OST_IO MMCifInfoEntityBranchLink {
+  MMCifInfoEntityBranchLink(int rnum1,
+                            int rnum2,
+                            const String& aname1,
+                            const String& aname2,
+                            unsigned char bond_order): rnum1(rnum1), rnum2(rnum2),
+                                                       aname1(aname1), aname2(aname2),
+                                                       bond_order(bond_order) { }
+
+  bool operator==(const MMCifInfoEntityBranchLink& rhs) const {
+    return rnum1 == rhs.rnum1 && rnum2 == rhs.rnum2 &&
+           aname1 == rhs.aname1 && aname2 == rhs.aname2 &&
+           bond_order == rhs.bond_order;
   }
 
-  bool operator!=(const MMCifInfoEntityBranchLink& eb) const {
-    return !this->operator == (eb);
+  bool operator!=(const MMCifInfoEntityBranchLink& rhs) const {
+    return !((*this) == rhs);
   }
 
-private:
-  mol::AtomHandle atom1_;
-  mol::AtomHandle atom2_;
-  unsigned char bond_order_;
+  int rnum1;
+  int rnum2;
+  String aname1;
+  String aname2;
+  unsigned char bond_order;
 };
 typedef std::map<String, std::vector<MMCifInfoEntityBranchLink> > MMCifInfoEntityBranchLinkMap;
 
@@ -967,7 +957,8 @@ typedef struct {
   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
+  String seqres_canonical;       ///< _entity_poly.pdbx_seq_one_letter_code_can
+  String seqres_pdbx;            ///< _entity_poly.pdbx_seq_one_letter_code
   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
@@ -1074,7 +1065,8 @@ public:
   ///
   /// \param cif chain name as used by the mmCIF file (label_asym_id)
   /// \param pdb chain name as used in the PDB file (auth_asym_id)
-  void AddMMCifPDBChainTr(String cif, String pdb);
+  void AddMMCifPDBChainTr(String cif, String pdb,
+                          bool fault_tolerant=false);
 
   /// \brief Get a PDB chain name for a CIF chain name
   ///
@@ -1086,7 +1078,8 @@ public:
   ///
   /// \param pdb chain name as used by the PDB file (auth_asym_id)
   /// \param cif chain name as used in the mmCIF file (label_asym_id)
-  void AddPDBMMCifChainTr(String pdb, String cif);
+  void AddPDBMMCifChainTr(String pdb, String cif,
+                          bool fault_tolerant=false);
 
   /// \brief Get a CIF chain name for a PDB chain name
   ///
@@ -1098,7 +1091,8 @@ public:
   ///
   /// \param cif chain name as used by the mmCIF file (label_asym_id)
   /// \param ent_id entity ID as used by the mmCIF file (label_entity_id)
-  void AddMMCifEntityIdTr(String cif, String ent_id);
+  void AddMMCifEntityIdTr(String cif, String ent_id,
+                          bool fault_tolerant=false);
 
   /// \brief Get the entity ID for a CIF chain name
   ///
@@ -1202,32 +1196,21 @@ public:
   /// \param atom1 first atom of the bond
   /// \param atom2 second atom of the bond
   void AddEntityBranchLink(String chain_name,
-                           mol::AtomHandle atom1,
-                           mol::AtomHandle atom2,
+                           int rnum1, int rnum2,
+                           const String& aname1,
+                           const String& aname2,
                            unsigned char bond_order);
 
-  /// \brief Get all links for all branched entities
-  ///
-  const std::vector<MMCifInfoEntityBranchLink> GetEntityBranchLinks() const;
-
   /// \brief Check if a chain is a branched entity and return it
   ///
   /// \param chain_name Name of the chain to check
   const std::vector<MMCifInfoEntityBranchLink> GetEntityBranchByChain(
-                                                const String& chain_name) const;
+                                               const String& chain_name) const;
 
   /// \brief Get the names of all chains of branched entities.
   ///
   const std::vector<String> GetEntityBranchChainNames() const;
 
-  /// \brief Get the all chains of branched entities.
-  ///
-  const mol::ChainHandleList GetEntityBranchChains() const;
-
-  /// \brief Connect all atoms listed as links for branched entities.
-  ///
-  void ConnectBranchLinks();
-
   const MMCifEntityDesc& GetEntityDesc(const String& entity_id) const;
 
   void SetEntityDesc(const String& entity_id,
diff --git a/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc
index 27a08f0895251d0cc6ad3e84a286890f59755b5e..fd440812ea485a3174501f438ff9e82ac4d4ed62 100644
--- a/modules/io/src/mol/mmcif_reader.cc
+++ b/modules/io/src/mol/mmcif_reader.cc
@@ -33,7 +33,7 @@ namespace ost { namespace io {
 
 bool is_undef(StringRef value)
 {
-	return value.size()==1 && (value[0]=='?' || value[0]=='.');
+  return value.size()==1 && (value[0]=='?' || value[0]=='.');
 }
 
 MMCifReader::MMCifReader(std::istream& stream, mol::EntityHandle& ent_handle,
@@ -59,15 +59,11 @@ void MMCifReader::Init()
   atom_count_           = 0;
   residue_count_        = 0;
   auth_chain_id_        = false;
-  seqres_can_           = false;
   has_model_            = false;
   restrict_chains_      = "";
   subst_res_id_         = "";
   curr_chain_           = mol::ChainHandle();
   curr_residue_         = mol::ResidueHandle();
-  seqres_               = seq::CreateSequenceList();
-  read_seqres_          = true;
-  warned_rule_based_    = false;
   info_                 = MMCifInfo();
 }
 
@@ -80,7 +76,6 @@ void MMCifReader::ClearState()
   atom_count_           = 0;
   category_             = DONT_KNOW;
   warned_name_mismatch_ = false;
-  seqres_               = seq::CreateSequenceList();
   info_                 = MMCifInfo();
   entity_desc_map_.clear();
   authors_map_.clear();
@@ -306,27 +301,33 @@ bool MMCifReader::OnBeginLoop(const StarLoopDesc& header)
     cat_available = true;
   } else if (header.GetCategory() == "struct_ref") {
     category_ = STRUCT_REF;
+    // mandatory items
     this->TryStoreIdx(SR_ENTITY_ID, "entity_id", header);
     this->TryStoreIdx(SR_ID, "id", header);
     this->TryStoreIdx(SR_DB_NAME, "db_name", header);
     this->TryStoreIdx(SR_DB_CODE, "db_code", header);
+    // optional items
     indices_[SR_DB_ACCESS]=header.GetIndex("pdbx_db_accession");
     cat_available = true;
   } else if (header.GetCategory() == "struct_ref_seq") {
-    category_ = STRUCT_REF_SEQ;	
+    category_ = STRUCT_REF_SEQ;
+    // mandatory items
     this->TryStoreIdx(SRS_ALIGN_ID, "align_id", header);
     this->TryStoreIdx(SRS_STRUCT_REF_ID, "ref_id", header);
     this->TryStoreIdx(SRS_ENT_ALIGN_BEG, "seq_align_beg", header);
     this->TryStoreIdx(SRS_ENT_ALIGN_END, "seq_align_end", header);
     this->TryStoreIdx(SRS_DB_ALIGN_BEG, "db_align_beg", header);
     this->TryStoreIdx(SRS_DB_ALIGN_END, "db_align_end", header);
+    // optional items
     indices_[SRS_PDBX_STRAND_ID]=header.GetIndex("pdbx_strand_id");
     cat_available = true;
   } else if (header.GetCategory()=="struct_ref_seq_dif") {
     category_ = STRUCT_REF_SEQ_DIF;
+    // mandatory items
     this->TryStoreIdx(SRSD_ALIGN_ID, "align_id", header);
-    this->TryStoreIdx(SRSD_SEQ_RNUM, "seq_num", header);
-    this->TryStoreIdx(SRSD_DB_RNUM, "pdbx_seq_db_seq_num", header);
+    // optional items
+    indices_[SRSD_SEQ_RNUM]=header.GetIndex("seq_num");
+    indices_[SRSD_DB_RNUM]=header.GetIndex("pdbx_seq_db_seq_num");
     indices_[SRSD_DETAILS]=header.GetIndex("details");
     cat_available = true;
   } else if (header.GetCategory()=="database_PDB_rev") {
@@ -516,7 +517,10 @@ void MMCifReader::ParseAndAddAtom(const std::vector<StringRef>& columns)
   }
 
   if (indices_[OCCUPANCY] != -1) { // unit test
-    occ = this->TryGetReal(columns[indices_[OCCUPANCY]], "atom_site.occupancy");
+    occ = this->GetRealOrDefault(columns[indices_[OCCUPANCY]],
+                                 "atom_site.occupancy",
+                                 1.0,
+                                 is_undef);
   }
   if (indices_[B_ISO_OR_EQUIV] != -1) {
     if (!is_undef(columns[indices_[B_ISO_OR_EQUIV]])) {
@@ -613,7 +617,7 @@ void MMCifReader::ParseAndAddAtom(const std::vector<StringRef>& columns)
       curr_chain_.SetStringProp("entity_id", ent_id);
       chain_id_pairs_.push_back(std::pair<mol::ChainHandle,String>(curr_chain_,
                                                                    ent_id));
-      info_.AddMMCifEntityIdTr(cif_chain_name, ent_id);
+      info_.AddMMCifEntityIdTr(cif_chain_name, ent_id, profile_.fault_tolerant);
     }
     assert(curr_chain_.IsValid());
   } else if (chain_id_pairs_.back().second != // unit test
@@ -700,10 +704,10 @@ void MMCifReader::ParseAndAddAtom(const std::vector<StringRef>& columns)
       }
   } else {
     mol::AtomHandle atom=curr_residue_.FindAtom(aname);
-    if (atom.IsValid() && !profile_.quack_mode) { // unit test
+    if (atom.IsValid()) { // unit test
       if (profile_.fault_tolerant) { // unit test
         LOG_WARNING("duplicate atom '" << aname << "' in residue " 
-                    << curr_residue_);
+                    << curr_residue_ << " only first atom added");
         return;
       }
       throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
@@ -737,7 +741,8 @@ MMCifEntityDescMap::iterator MMCifReader::GetEntityDescMapIterator(
                             .entity_poly_type = "",
                             .branched_type = "",
                             .details="",
-                            .seqres="",
+                            .seqres_canonical="",
+                            .seqres_pdbx="",
                             .mon_ids=std::vector<String>(),
                             .hetero_num=std::vector<int>(),
                             .hetero_ids=std::vector<String>()};
@@ -785,93 +790,17 @@ void MMCifReader::ParseEntityPoly(const std::vector<StringRef>& columns)
     edm_it->second.entity_poly_type = columns[indices_[EP_TYPE]].str();
   }
 
-  // store seqres
-  if (edm_it->second.seqres.length() > 0) {
-    throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
-     "entity_poly.pdbx_seq_one_letter_code[_can] clash: sequence for entry '" +
-                                            columns[indices_[ENTITY_ID]].str() +
-                                             "' is already set to '" +
-                                             edm_it->second.seqres + "'.",
-                                             this->GetCurrentLinenum()));
-  }
-  if (read_seqres_) {
-    StringRef seqres;
-    if (seqres_can_) {
-      if (indices_[PDBX_SEQ_ONE_LETTER_CODE_CAN] != -1) {
-        seqres=columns[indices_[PDBX_SEQ_ONE_LETTER_CODE_CAN]];
-        edm_it->second.seqres = seqres.str_no_whitespace();        
-      } else {
-        throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
-                   "'entity_poly.pdbx_seq_one_letter_code_can' not available.'",
-                                                 this->GetCurrentLinenum()));
-      }
-    } else if (indices_[PDBX_SEQ_ONE_LETTER_CODE] != -1) {
-      seqres=columns[indices_[PDBX_SEQ_ONE_LETTER_CODE]];
-
-      conop::CompoundLibBasePtr comp_lib=conop::Conopology::Instance()
-                                                .GetDefaultLib();
-      if (!comp_lib) {
-        if (!warned_rule_based_) {
-          LOG_WARNING("SEQRES import requires a valid compound library to "
-                       "handle non standard compounds. Their One letter "
-                       "codes will be set to X.");      
-        }
-        warned_rule_based_=true;
-        comp_lib = conop::CompoundLibBasePtr(new ost::conop::MinimalCompoundLib);
-      }
-      edm_it->second.seqres = this->ConvertSEQRES(seqres.str_no_whitespace(),
-                                                  comp_lib);
-    } else {
-      throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
-                       "'entity_poly.pdbx_seq_one_letter_code' not available.'",
-                                               this->GetCurrentLinenum()));
-    }
+  // store canonical seqres
+  if (indices_[PDBX_SEQ_ONE_LETTER_CODE_CAN] != -1) {
+    StringRef seqres_can=columns[indices_[PDBX_SEQ_ONE_LETTER_CODE_CAN]];
+    edm_it->second.seqres_canonical = seqres_can.str_no_whitespace();
   }
-}
-
-String MMCifReader::ConvertSEQRES(const String& seqres, 
-                                  conop::CompoundLibBasePtr comp_lib)
-{
-  String can_seqres;
-  for (String::const_iterator i=seqres.begin(), e=seqres.end(); i!=e; ++i) {
-    if (*i=='(') {
-      bool found_end_paren=false;
-      String tlc;
-      tlc.reserve(3);
-      while ((++i)!=seqres.end()) {
-        if (*i==')') {
-          found_end_paren=true;
-          break;
-        }
-        tlc.push_back(*i);
-      }
-      if (!found_end_paren) {
-        throw IOException(this->FormatDiagnostic(STAR_DIAG_ERROR,
-                          "'entity_poly.pdbx_seq_one_letter_code' contains "
-                          "unmatched '('", this->GetCurrentLinenum()));
-      }
-      conop::CompoundPtr compound=comp_lib->FindCompound(tlc, 
-                                                         conop::Compound::PDB);
-      if (!compound) {
-        if (tlc!="UNK") {
-
-          LOG_WARNING("unknown residue '" << tlc << "' in SEQRES record. "
-                      "Setting one-letter-code to 'X'");
-        }
-        can_seqres.push_back('X');
-        continue;
-      }
-      if (compound->GetOneLetterCode()=='?') {
-        can_seqres.push_back('X');
-      } else {
-        can_seqres.push_back(compound->GetOneLetterCode());
-      }
 
-    } else {
-      can_seqres.push_back(*i);
+  // store non canonical seqres
+  if (indices_[PDBX_SEQ_ONE_LETTER_CODE] != -1) {
+    StringRef seqres_pdbx=columns[indices_[PDBX_SEQ_ONE_LETTER_CODE]];
+    edm_it->second.seqres_pdbx = seqres_pdbx.str_no_whitespace();
     }
-  }
-  return can_seqres;
 }
 
 void MMCifReader::ParseCitation(const std::vector<StringRef>& columns)
@@ -1710,17 +1639,17 @@ void MMCifReader::AssignSecStructure(mol::EntityHandle ent)
 
 void MMCifReader::ParseStructRef(const std::vector<StringRef>& columns)
 {
-	String ent_id=columns[indices_[SR_ENTITY_ID]].str();
-	String db_name=columns[indices_[SR_DB_NAME]].str();
-	String db_code=columns[indices_[SR_DB_CODE]].str();
-	String id=columns[indices_[SR_ID]].str();
-	String db_access;
-	if (indices_[SR_DB_ACCESS]!=-1) {
-		db_access=columns[indices_[SR_DB_ACCESS]].str();
-	}
-	MMCifInfoStructRefPtr sr(new MMCifInfoStructRef(id, ent_id, db_name, 
-				                                          db_code, db_access));
-	struct_refs_.push_back(sr);
+  String ent_id=columns[indices_[SR_ENTITY_ID]].str();
+  String db_name=columns[indices_[SR_DB_NAME]].str();
+  String db_code=columns[indices_[SR_DB_CODE]].str();
+  String id=columns[indices_[SR_ID]].str();
+  String db_access;
+  if (indices_[SR_DB_ACCESS]!=-1) {
+    db_access=columns[indices_[SR_DB_ACCESS]].str();
+  }
+  MMCifInfoStructRefPtr sr(new MMCifInfoStructRef(id, ent_id, db_name, 
+                                                  db_code, db_access));
+  struct_refs_.push_back(sr);
 }
 
 void MMCifReader::ParseStructRefSeq(const std::vector<StringRef>& columns)
@@ -1729,43 +1658,43 @@ void MMCifReader::ParseStructRefSeq(const std::vector<StringRef>& columns)
  String sr_id=columns[indices_[SRS_STRUCT_REF_ID]].str();
  String chain_name;
  if (indices_[SRS_PDBX_STRAND_ID]!=-1) {
- 	 chain_name=columns[indices_[SRS_PDBX_STRAND_ID]].str();
+    chain_name=columns[indices_[SRS_PDBX_STRAND_ID]].str();
  }
  std::pair<bool,int> dbbeg=this->TryGetInt(columns[indices_[SRS_DB_ALIGN_BEG]], 
- 		                                        "_struct_ref_seq.db_align_beg",
- 		                                        profile_.fault_tolerant);
+                                             "_struct_ref_seq.db_align_beg",
+                                             profile_.fault_tolerant);
  std::pair<bool,int> dbend=this->TryGetInt(columns[indices_[SRS_DB_ALIGN_END]], 
- 		                                       "_struct_ref_seq.db_align_end",
- 		                                       profile_.fault_tolerant);
+                                            "_struct_ref_seq.db_align_end",
+                                            profile_.fault_tolerant);
  std::pair<bool,int> entbeg=this->TryGetInt(columns[indices_[SRS_ENT_ALIGN_BEG]], 
- 		                                        "_struct_ref_seq.seq_align_beg",
- 		                                        profile_.fault_tolerant);
+                                             "_struct_ref_seq.seq_align_beg",
+                                             profile_.fault_tolerant);
  std::pair<bool,int> entend=this->TryGetInt(columns[indices_[SRS_ENT_ALIGN_END]], 
- 		                                        "_struct_ref_seq.seq_align_END",
- 		                                        profile_.fault_tolerant);
+                                             "_struct_ref_seq.seq_align_END",
+                                             profile_.fault_tolerant);
  if (!(dbbeg.first && dbend.first && entbeg.first && entend.first)) {
- 	 return;
+    return;
  }
  bool found=false;
  for (MMCifInfoStructRefs::iterator i=struct_refs_.begin(), 
- 		  e=struct_refs_.end(); i!=e; ++i) { 
- 	 if ((*i)->GetID()==sr_id) {
-		 (*i)->AddAlignedSeq(aln_id, chain_name, entbeg.second, entend.second, 
-		 		                 dbbeg.second, dbend.second);
-		 found=true;
- 	 	 break;
- 	 }
+       e=struct_refs_.end(); i!=e; ++i) { 
+    if ((*i)->GetID()==sr_id) {
+     (*i)->AddAlignedSeq(aln_id, chain_name, entbeg.second, entend.second, 
+                          dbbeg.second, dbend.second);
+     found=true;
+       break;
+    }
  }
  if (!found) {
- 	 if (profile_.fault_tolerant) {
- 	 	 LOG_ERROR("struct_ref_seq.ref_id points to inexistent struct_ref '"
- 	 	 		       << sr_id <<  "'");
- 	 	 return;
- 	 }
-	 std::stringstream ss;
-	 ss << "struct_ref_seq.ref_id points to inexistent struct_ref '";
-	 ss << sr_id << "'";
-	 throw IOException(ss.str());
+    if (profile_.fault_tolerant) {
+       LOG_ERROR("struct_ref_seq.ref_id points to inexistent struct_ref '"
+                  << sr_id <<  "'");
+       return;
+    }
+   std::stringstream ss;
+   ss << "struct_ref_seq.ref_id points to inexistent struct_ref '";
+   ss << sr_id << "'";
+   throw IOException(ss.str());
  }
 }
 
@@ -1773,42 +1702,48 @@ void MMCifReader::ParseStructRefSeqDif(const std::vector<StringRef>& columns)
 {
   String aln_id=columns[indices_[SRSD_ALIGN_ID]].str();
   String db_rnum;
-  if (!is_undef(columns[indices_[SRSD_DB_RNUM]])) {
+  if (indices_[SRSD_DB_RNUM] != -1) {
     db_rnum=columns[indices_[SRSD_DB_RNUM]].str();
+  } else {
+    db_rnum="?";
+    LOG_INFO("Setting missing struct_ref_seq_dif.pdbx_seq_db_seq_num to '?");
   }
-  std::pair<bool,int> seq_rnum(true, -1);
-  if (!is_undef(columns[indices_[SRSD_SEQ_RNUM]])) {
-    seq_rnum=this->TryGetInt(columns[indices_[SRSD_SEQ_RNUM]],
-                             "_struct_ref_seq_dif.seq_num",
-                             profile_.fault_tolerant);
-    
+
+  std::pair<bool,int> seq_rnum;
+  if (indices_[SRSD_SEQ_RNUM] != -1) {
+    if (!is_undef(columns[indices_[SRSD_SEQ_RNUM]])) {
+      seq_rnum=this->TryGetInt(columns[indices_[SRSD_SEQ_RNUM]],
+                               "_struct_ref_seq_dif.seq_num",
+                               profile_.fault_tolerant);
+    }
   }
   if (!seq_rnum.first) {
+    LOG_WARNING("Ignoring struct_ref_seq_dif with missing data item seq_num");
     return;
   }
   String details;
   if (indices_[SRSD_DETAILS]!=-1) {
-	  details=columns[indices_[SRSD_DETAILS]].str();
+    details=columns[indices_[SRSD_DETAILS]].str();
   }
   bool found=false;
   for (MMCifInfoStructRefs::iterator i=struct_refs_.begin(), 
- 		  e=struct_refs_.end(); i!=e; ++i) { 
- 	 if (MMCifInfoStructRefSeqPtr s=(*i)->GetAlignedSeq(aln_id)) {
-		 s->AddDif(seq_rnum.second, db_rnum, details); 
-		 found=true;
- 	 	 break;
- 	 }
+       e=struct_refs_.end(); i!=e; ++i) { 
+    if (MMCifInfoStructRefSeqPtr s=(*i)->GetAlignedSeq(aln_id)) {
+     s->AddDif(seq_rnum.second, db_rnum, details); 
+     found=true;
+       break;
+    }
  }
  if (!found) {
- 	 if (profile_.fault_tolerant) {
- 	 	 LOG_ERROR("struct_ref_seq_dif.align_id points to inexistent "
- 	 	 		       "struct_ref_seq '" << aln_id <<  "'");
- 	 	 return;
- 	 }
-	 std::stringstream ss;
-	 ss << "struct_ref_seq.ref_id points to inexistent struct_ref '";
-	 ss << aln_id << "'";
-	 throw IOException(ss.str());
+    if (profile_.fault_tolerant) {
+       LOG_ERROR("struct_ref_seq_dif.align_id points to inexistent "
+                  "struct_ref_seq '" << aln_id <<  "'");
+       return;
+    }
+   std::stringstream ss;
+   ss << "struct_ref_seq.ref_id points to inexistent struct_ref '";
+   ss << aln_id << "'";
+   throw IOException(ss.str());
  }
 }
 
@@ -1943,15 +1878,17 @@ void MMCifReader::OnEndData()
     if (edm_it != entity_desc_map_.end()) {
       editor.SetChainType(css->first, edm_it->second.type);
       editor.SetChainDescription(css->first, edm_it->second.details);
-      if (edm_it->second.seqres.length() > 0) {
-        seqres_.AddSequence(seq::CreateSequence(css->first.GetName(),
-                                                edm_it->second.seqres));
-        pdb_auth_chain_name = css->first.GetStringProp("pdb_auth_chain_name");
-        info_.AddMMCifPDBChainTr(css->first.GetName(), pdb_auth_chain_name);
-        info_.AddPDBMMCifChainTr(pdb_auth_chain_name, css->first.GetName());
-      } else if (edm_it->second.type!=mol::CHAINTYPE_WATER) {
-        // mark everything that doesn't have SEQRES and isn't of type
-        // water as ligand
+      // Add chain mapping for all chains
+      pdb_auth_chain_name = css->first.GetStringProp("pdb_auth_chain_name");
+      info_.AddMMCifPDBChainTr(css->first.GetName(), pdb_auth_chain_name,
+                               profile_.fault_tolerant);
+
+      if (edm_it->second.entity_type=="polymer") {
+        // PDB -> mmCIF chain mapping only for polymers
+        // This is not a 1:1 mapping because of ligands
+        info_.AddPDBMMCifChainTr(pdb_auth_chain_name, css->first.GetName(),
+                                 profile_.fault_tolerant);
+      } else if (edm_it->second.entity_type=="non-polymer") {
         mol::ChainHandle chain=css->first;
         mol::ResidueHandleList residues=chain.GetResidueList();
         for (mol::ResidueHandleList::iterator 
@@ -1961,7 +1898,8 @@ void MMCifReader::OnEndData()
       }
     } else {
       LOG_WARNING("No entity description found for atom_site.label_entity_id '"
-                  << css->second << "'");
+                  << css->second << "'. SEQRES, chain mapping and ligand "
+                  << " annotation will be missing.");
     }
     // find
     blm_it = entity_branch_link_map_.find(css->second);
@@ -1969,14 +1907,23 @@ void MMCifReader::OnEndData()
     if (blm_it != entity_branch_link_map_.end()) {
       for (bl_it = blm_it->second.begin(); bl_it != blm_it->second.end();
            ++bl_it) {
+        info_.AddEntityBranchLink(css->second,
+                                  bl_it->res_num_1, bl_it->res_num_2,
+                                  bl_it->atm_nm_1, bl_it->atm_nm_2,
+                                  bl_it->bond_order);
+
+        // and directly connect if respective atoms are available...
         mol::ResidueHandle res1 = css->first.FindResidue(to_res_num(
                                                          bl_it->res_num_1, ' '));
         mol::ResidueHandle res2 = css->first.FindResidue(to_res_num(
                                                          bl_it->res_num_2, ' '));
-        info_.AddEntityBranchLink(css->first.GetName(),
-                                  res1.FindAtom(bl_it->atm_nm_1),
-                                  res2.FindAtom(bl_it->atm_nm_2),
-                                  bl_it->bond_order);
+        if(res1.IsValid() && res2.IsValid()) {
+          mol::AtomHandle a1 = res1.FindAtom(bl_it->atm_nm_1);
+          mol::AtomHandle a2 = res2.FindAtom(bl_it->atm_nm_2);
+          if(a1.IsValid() && a2.IsValid()) {
+            editor.Connect(a1, a2, bl_it->bond_order);
+          }
+        }
       }
     }
   }
@@ -2067,19 +2014,19 @@ void MMCifReader::OnEndData()
   }
 
   // conclude EntityDesc (add entity_poly_seq if present) and add to MMCifInfo
-  for(auto entity_it: entity_desc_map_) {
+  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]) {
+      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]) {
+      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]) {
+      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);
       }
@@ -2155,4 +2102,68 @@ String OSTBondOrderToMMCifValueOrder(const unsigned char bond_order)
   return String("");
 }
 
+seq::SequenceList MMCifReader::GetSeqRes() const {
+  std::map<String, String> entity_seqres_map; // Map entity_id -> seqres
+  seq::SequenceList seqres_list = seq::CreateSequenceList();
+
+  // We need a compound lib for the conversion
+  conop::CompoundLibBasePtr comp_lib=conop::Conopology::Instance()
+                                            .GetDefaultLib();
+  if (!comp_lib) {
+    LOG_WARNING("SEQRES requires a valid compound library to "
+                 "handle non standard compounds. Their One letter "
+                 "codes will be set to X.");
+    comp_lib = conop::CompoundLibBasePtr(new ost::conop::MinimalCompoundLib);
+  }
+
+  // Generate the SEQRES for every entity
+  for(auto const &entity_it: entity_desc_map_) {
+    if (entity_it.second.entity_type == "polymer") {
+      entity_seqres_map[entity_it.first] = "";
+      auto mon_ids = entity_it.second.mon_ids;
+//      if (mon_ids.size() == 0) {
+//        // We hit this if there was an _entity_poly category but no _entity_poly_seq
+//        LOG_WARNING("No SEQRES found for entity '"
+//                    << entity_it.first << "'.");
+//      }
+      entity_seqres_map[entity_it.first].reserve(mon_ids.size());
+      for (auto const &mon_id: mon_ids) {
+        conop::CompoundPtr compound=comp_lib->FindCompound(mon_id, conop::Compound::PDB);
+        if (!compound) {
+          if (mon_id != "UNK") {
+            LOG_WARNING("unknown residue '" << mon_id << "' in SEQRES record. "
+                        "Setting one-letter-code to 'X'");
+          }
+          entity_seqres_map[entity_it.first].push_back('X');
+          continue;
+        }
+        if (compound->GetOneLetterCode()=='?') {
+          entity_seqres_map[entity_it.first].push_back('X');
+        } else {
+          entity_seqres_map[entity_it.first].push_back(compound->GetOneLetterCode());
+        }
+      }
+    }
+  }
+
+  // Assign
+  for (auto const &css: chain_id_pairs_) {
+    auto entity_seqres_map_it = entity_seqres_map.find(css.second);
+    if (entity_seqres_map_it != entity_seqres_map.end()) {
+      if (entity_seqres_map_it->second == "") {
+        // We hit this if there was an _entity_poly category but no _entity_poly_seq
+        LOG_WARNING("No SEQRES found for chain '"
+                    << css.first << "'. Most likely the entity_poly_seq "
+                    << "category was missing from the input file.");
+      } else {
+        seqres_list.AddSequence(seq::CreateSequence(css.first.GetName(),
+                                                    entity_seqres_map_it->second));
+      }
+    }
+    // else: either non polymer chain, or no entity_poly was available (this
+    // triggered a warning before)
+  }
+  return seqres_list;
+}
+
 }}
diff --git a/modules/io/src/mol/mmcif_reader.hh b/modules/io/src/mol/mmcif_reader.hh
index 28798a49f371232e304d42f62f5195d6431c62ea..23cfc2f4bc50c66bc4312680e1fbddeb6d77e879 100644
--- a/modules/io/src/mol/mmcif_reader.hh
+++ b/modules/io/src/mol/mmcif_reader.hh
@@ -89,16 +89,6 @@ public:
   /// \param restrict_chains chain name
   void SetRestrictChains(const String& restrict_chains);
 
-  /// \brief Toggle reading of canonical sequence residues
-  ///        (entity_poly.pdbx_seq_one_letter_code_can instead of
-  ///        entity_poly.pdbx_seq_one_letter_code). This flag is exclusive.
-  ///
-  /// \param flag True for reading canonical sequences.
-  void SetReadCanonicalSeqRes(bool flag)
-  {
-    seqres_can_ = flag;
-  }
-
   const String& GetRestrictChains() const
   {
     return restrict_chains_;
@@ -141,25 +131,7 @@ public:
   /// \brief Return sequences
   ///
   /// \return List of sequences
-  seq::SequenceList GetSeqRes() const {
-    return seqres_;
-  }
-
-  /// \brief Toggle reading of SEQRES
-  ///
-  /// \param flag True enables, False disables reading SEQRES
-  void SetReadSeqRes(bool flag)
-  {
-    read_seqres_ = flag;
-  }
-
-  /// \brief Check if reading of SEQRES is enabled
-  ///
-  /// \return True if reading of SEQRES is enabled
-  bool GetReadSeqRes() const
-  {
-    return read_seqres_;
-  }
+  seq::SequenceList GetSeqRes() const;
 
   /// \brief Get additional information of the mmCIF file.
   ///
@@ -231,16 +203,8 @@ protected:
   /// \param columns data row
   void ParseCitation(const std::vector<StringRef>& columns);
 
-	const MMCifInfoStructRefs& GetStructRefs() const { return struct_refs_; }
-  /// \brief convert the seqres data item to canonical form. 
-  /// 
-  /// The seqres sequence lists non-standard residues in parenthesis. For 
-  /// proper handling of our sequence classes, these need to be converted to 
-  /// one-letter-codes. Ideally, we would use the canonical SEQRES. This is 
-  /// not possible, however, since the PDB assigns multiple one letter codes 
-  /// to some of the residues. To be consistent, we have to do the conversion
-  /// on our own.
-  String ConvertSEQRES(const String& seqres, conop::CompoundLibBasePtr compound_lib);
+  const MMCifInfoStructRefs& GetStructRefs() const { return struct_refs_; }
+
   /// \brief Fetch mmCIF citation_author information
   ///
   /// \param columns data row
@@ -459,13 +423,13 @@ private:
 
   // \enum items of the struct_ref category
   typedef enum {
-  	SR_ENTITY_ID,
-  	SR_ID,
-  	SR_DB_CODE,
-  	SR_DB_NAME,
-  	SR_DB_ACCESS
-	} StructRefItems;
-	
+    SR_ENTITY_ID,
+    SR_ID,
+    SR_DB_CODE,
+    SR_DB_NAME,
+    SR_DB_ACCESS
+  } StructRefItems;
+
   /// \enum items of the struct_ref_seq category
   typedef enum {
     SRS_ALIGN_ID,
@@ -717,7 +681,6 @@ private:
   mol::EntityHandle& ent_handle_;
   String restrict_chains_;
   bool auth_chain_id_;       ///< use chain IDs given by authors rather than pdb
-  bool seqres_can_;          ///< read canonical 1-letter residues?
   mol::ChainHandle curr_chain_;
   mol::ResidueHandle curr_residue_;
   int chain_count_;
@@ -731,8 +694,6 @@ private:
   std::vector<std::pair<mol::ChainHandle, String> > chain_id_pairs_;
   ///< chain and label_entity_id
   MMCifEntityDescMap entity_desc_map_; ///< stores entity items
-  seq::SequenceList seqres_;
-  bool read_seqres_;
   MMCifInfo info_;      ///< info container
   MMCifCitationAuthorMap authors_map_;
   MMCifBioUAssemblyVector bu_assemblies_;
diff --git a/modules/io/src/mol/mmcif_str.cc b/modules/io/src/mol/mmcif_str.cc
index 6fde265e405357cd8f6d310a34785a20247ec02a..604af0d2d61f67c5af4bed559d6a31c9b595253a 100644
--- a/modules/io/src/mol/mmcif_str.cc
+++ b/modules/io/src/mol/mmcif_str.cc
@@ -50,7 +50,6 @@ MMCifStringToEntity(const String& mmcif, const IOProfile& profile, bool process)
   std::stringstream stream(mmcif);
   mol::EntityHandle ent = mol::CreateEntity();
   MMCifReader reader(stream, ent, profile);
-  reader.SetReadSeqRes(true);
   reader.Parse();
   if(profile.processor && process) {
     profile.processor->Process(ent);
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
index 495e79a8c7d554f39025ffb705fc61bd2f77f6dc..6ea364aa868975fbb5cee1a8956809de576726d6 100644
--- a/modules/io/src/mol/mmcif_writer.cc
+++ b/modules/io/src/mol/mmcif_writer.cc
@@ -24,52 +24,6 @@
 
 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",
@@ -742,6 +696,7 @@ namespace {
     ost::io::StarWriterLoopDesc desc("_chem_comp");
     desc.Add("id");
     desc.Add("type");
+    desc.Add("name");
     ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc));
     return sl;    
   }
@@ -878,9 +833,10 @@ namespace {
         }
       }
 
+      bool all_hetatm = entity_info.type != "polymer";
       for(auto at: at_list) {
         // group_PDB
-        if(at.IsHetAtom()) {
+        if(at.IsHetAtom() || all_hetatm) {
           at_data[0] = ost::io::StarWriterValue::FromString("HETATM");
         } else {
           at_data[0] = ost::io::StarWriterValue::FromString("ATOM");
@@ -1023,7 +979,7 @@ namespace {
         unique_compounds.insert(het_it.second.begin(), het_it.second.end());
       }
     }
-    std::vector<ost::io::StarWriterValue> comp_data(2);
+    std::vector<ost::io::StarWriterValue> comp_data(3);
     for(auto mon_id: unique_compounds) {
       comp_data[0] = ost::io::StarWriterValue::FromString(mon_id);
       ost::conop::CompoundPtr comp = compound_lib->FindCompound(mon_id,
@@ -1031,9 +987,11 @@ namespace {
       if(comp) {
         String type = ChemClassToChemCompType(comp->GetChemClass());
         comp_data[1] = ost::io::StarWriterValue::FromString(type);
+        comp_data[2] = ost::io::StarWriterValue::FromString(comp->GetName());
       } else {
         String type = ChemClassToChemCompType(ost::mol::ChemClass::UNKNOWN);
         comp_data[1] = ost::io::StarWriterValue::FromString(type);
+        comp_data[2] = ost::io::StarWriterValue::FromString("");
       }
       chem_comp_ptr->AddData(comp_data);
     }
@@ -1065,7 +1023,7 @@ namespace {
                                  "is not mmcif_conform");
     }
 
-    ChainNameGenerator chain_name_gen;
+    ost::io::ChainNameGenerator chain_name_gen;
 
     std::set<String> unique_compounds;
     for(auto res_list: res_lists) {
@@ -1182,8 +1140,25 @@ namespace {
           String poly_type = poly_types[i];
           if(poly_chains[i]->size() <= 2) {
             // must have length of at least 3 to be polymer
+            // feed them as separate non-polymers
             type = "non-polymer";
             poly_type = "";
+            String branch_type = "";
+            for(auto r: *poly_chains[i]) {
+              T tmp;
+              tmp.push_back(r);
+              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);
+            }
+            continue;
           }
           String branch_type = "";
           String chain_name = chain_name_gen.Get();
@@ -1447,6 +1422,45 @@ namespace {
 
 namespace ost { namespace io {
 
+ChainNameGenerator::ChainNameGenerator() {
+  chain_names = "ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789abcdefghijklmnopqrstuvwxyz";
+  n_chain_names = chain_names.size();
+  indices.push_back(-1);
+}
+
+String ChainNameGenerator::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 ChainNameGenerator::Reset() {
+  indices.clear();
+  indices.push_back(-1);
+}
+
 MMCifWriterEntity MMCifWriterEntity::FromPolymer(const String& entity_poly_type,
                                                  const std::vector<String>& mon_ids,
                                                  conop::CompoundLibPtr compound_lib) {
diff --git a/modules/io/src/mol/mmcif_writer.hh b/modules/io/src/mol/mmcif_writer.hh
index edfd50b7f65c51e14988278ea93ed82dcc312031..3c150672dcca8fd68161bc6ec0733fa43474170c 100644
--- a/modules/io/src/mol/mmcif_writer.hh
+++ b/modules/io/src/mol/mmcif_writer.hh
@@ -30,6 +30,18 @@
 
 namespace ost { namespace io {
 
+// generates as many chain names as you want (potentially multiple characters)
+struct ChainNameGenerator{
+  ChainNameGenerator();
+
+  String Get();
+
+  void Reset();
+
+  String chain_names;
+  int n_chain_names;
+  std::vector<int> indices;
+};
 
 struct MMCifWriterEntity {
 
diff --git a/modules/io/src/mol/pdb_reader.cc b/modules/io/src/mol/pdb_reader.cc
index 78b6bec4d63e7917647ea2d09027343e3c05e545..af1e5f729fe0fdf0204c6e9e562b69917e64c6b7 100644
--- a/modules/io/src/mol/pdb_reader.cc
+++ b/modules/io/src/mol/pdb_reader.cc
@@ -844,26 +844,24 @@ void PDBReader::ParseAndAddAtom(const StringRef& line, int line_num,
          << "residue with number " << res_num << " has more than one name.";
       throw IOException(ss.str());
     }
-    if(!profile_.quack_mode) {
-      if (!warned_name_mismatch_) {
-        if (alt_loc==' ') {
-          LOG_WARNING("Residue with number " << res_num << " has more than one name. "
-                      "Ignoring atoms for everything but the first");        
-        } else {
-          LOG_WARNING("Residue with number " << res_num 
-                      << " contains a microheterogeneity. Everything but atoms for "
-                      << "the residue '" << curr_residue_.GetName() 
-                      << "' will be ignored");
-        }
+    if (!warned_name_mismatch_) {
+      if (alt_loc==' ') {
+        LOG_WARNING("Residue with number " << res_num << " has more than one name. "
+                    "Ignoring atoms for everything but the first");        
+      } else {
+        LOG_WARNING("Residue with number " << res_num 
+                    << " contains a microheterogeneity. Everything but atoms for "
+                    << "the residue '" << curr_residue_.GetName() 
+                    << "' will be ignored");
       }
-      warned_name_mismatch_=true;
-      return;
     }
+    warned_name_mismatch_=true;
+    return;
   }
   Real b=temp.first ? temp.second : 0.0;
   Real o=occ.first ? occ.second : 1.0;
 
-  if (!profile_.quack_mode && alt_loc!=' ') {
+  if (alt_loc!=' ') {
     // Check if there is already a atom with the same name.
     mol::AtomHandle me=curr_residue_.FindAtom(aname);
     if (me.IsValid()) {
@@ -871,7 +869,7 @@ void PDBReader::ParseAndAddAtom(const StringRef& line, int line_num,
         editor.AddAltAtomPos(String(1, alt_loc), me, apos, o, b);
       } catch (Error&) {
         LOG_INFO("Ignoring atom alt location since there is already an atom "
-                     "with name " << aname << ", but without an alt loc");
+                 "with name " << aname << ", but without an alt loc");
         return;
       }
       return;
@@ -882,10 +880,10 @@ void PDBReader::ParseAndAddAtom(const StringRef& line, int line_num,
     }
   } else {
     mol::AtomHandle atom=curr_residue_.FindAtom(aname);
-    if (atom.IsValid() && !profile_.quack_mode) {
+    if (atom.IsValid()) {
       if (profile_.fault_tolerant) {
         LOG_WARNING("duplicate atom '" << aname << "' in residue " 
-                    << curr_residue_);
+                    << curr_residue_ << " only first atom added");
         return;
       }
       throw IOException("duplicate atom '"+aname+"' in residue "+
diff --git a/modules/io/src/mol/star_parser.cc b/modules/io/src/mol/star_parser.cc
index c16bc24831c4b1ab5128e7606544f0100a1b470b..9c240a179312cdf0610f066018156268775b5770 100644
--- a/modules/io/src/mol/star_parser.cc
+++ b/modules/io/src/mol/star_parser.cc
@@ -98,6 +98,18 @@ Real StarParser::TryGetReal(const StringRef& data, const String& name) const
   return value.second;
 }
 
+Real StarParser::GetRealOrDefault(const StringRef& data,
+                                  const String& name,
+                                  Real alt,
+                                  bool (*is_default)(StringRef)) const
+{
+  if(is_default(data)) {
+    return alt;
+  }
+
+  return TryGetReal(data, name);
+}
+
 float StarParser::TryGetFloat(const StringRef& data, const String& name) const
 {
   std::pair<bool, float> value = data.to_float();
diff --git a/modules/io/src/mol/star_parser.hh b/modules/io/src/mol/star_parser.hh
index bc6a3947a6694ec83e8e3fd699d30223cc87359f..ba00f43980d4aa6346b74119ceef2dd4b3b1cc73 100644
--- a/modules/io/src/mol/star_parser.hh
+++ b/modules/io/src/mol/star_parser.hh
@@ -160,6 +160,19 @@ public:
   /// \return converted value
   Real TryGetReal(const StringRef& data, const String& name) const;
 
+  /// \brief try to convert a value to Real, on failure return default value.
+  ///
+  /// \param data value to be converted
+  /// \param name to be included in the message
+  /// \param alt value
+  /// \param is_default a function to check if data is a default value.
+  ///
+  /// \return converted or alt value
+  Real GetRealOrDefault(const StringRef& data,
+                        const String& name,
+                        Real alt,
+                        bool (*is_default)(StringRef)) const;
+
   /// \brief try to convert a value to float, on failure raise an exception.
   ///
   /// \param data value to be converted
diff --git a/modules/io/tests/CMakeLists.txt b/modules/io/tests/CMakeLists.txt
index e19fd631ec247f9ecd8fcf0ef5ff7685572281c0..3fb17f6d80b6fd1c041e233714bb81681209e1b7 100644
--- a/modules/io/tests/CMakeLists.txt
+++ b/modules/io/tests/CMakeLists.txt
@@ -15,6 +15,7 @@ set(OST_IO_UNIT_TESTS
   tests.cc
   test_star_parser.cc
   test_mmcif_reader.cc
+  test_mmcif_writer.cc
   test_mmcif_info.cc
   test_io_img.cc
   test_exceptions.cc
diff --git a/modules/io/tests/test_io_mmcif.py b/modules/io/tests/test_io_mmcif.py
index 37e9ac6b03cd7bf034f947504473fca74fbbe66f..c7d89c92b320d59dbab4743004aee02339bf352c 100644
--- a/modules/io/tests/test_io_mmcif.py
+++ b/modules/io/tests/test_io_mmcif.py
@@ -268,52 +268,63 @@ class TestMMCifInfo(unittest.TestCase):
 
   def test_mmcifinfo_entitybranch(self):
     # test MMCifInfoEntityBranchLink
-    eh = mol.CreateEntity()
-    editor = eh.EditXCS();
-    ch = editor.InsertChain("A");
-    res1 = editor.AppendResidue(ch, "BMA");
-    res2 = editor.AppendResidue(ch, "MAN");
-    atom1 = editor.InsertAtom(res2, "C1", geom.Vec3());
-    atom2 = editor.InsertAtom(res1, "O3", geom.Vec3());
-    branch = io.MMCifInfoEntityBranchLink(atom1, atom2, 1)
-    self.assertEqual(branch.atom1.qualified_name, "A.MAN2.C1")
-    self.assertEqual(branch.bond_order, 1)
-
-    branch.ConnectBranchLink(editor)
-    self.assertEqual(atom2.GetBondPartners()[0].qualified_name, "A.MAN2.C1")
-
-    # test entity_branches_
-    ch = editor.InsertChain("B");
-    res1 = editor.AppendResidue(ch, "NAG");
-    res2 = editor.AppendResidue(ch, "NAG");
-    atom3 = editor.InsertAtom(res2, "C1", geom.Vec3());
-    atom4 = editor.InsertAtom(res1, "O4", geom.Vec3());
+
     info = io.MMCifInfo()
-    info.AddEntityBranchLink("A", atom1, atom2, 1)
-    info.AddEntityBranchLink(ch.name, atom3, atom4, 1)
-
-    blinks = info.GetEntityBranchLinks()
-    self.assertEqual(blinks[0].GetAtom1().qualified_name, "A.MAN2.C1")
-    self.assertEqual(blinks[0].atom2.qualified_name, "A.BMA1.O3")
-    self.assertEqual(blinks[0].GetBondOrder(), 1)
-    self.assertEqual(blinks[1].atom1.qualified_name, "B.NAG2.C1")
-    self.assertEqual(blinks[1].GetAtom2().qualified_name, "B.NAG1.O4")
-    self.assertEqual(blinks[1].GetBondOrder(), 1)
-
-    info.ConnectBranchLinks()
-    self.assertEqual(atom4.GetBondPartners()[0].qualified_name, "B.NAG2.C1")
-
-    chain_names = info.GetEntityBranchChainNames()
-    self.assertEqual(chain_names, ['A', 'B'])
-    chains = info.GetEntityBranchChains()
-    self.assertEqual(chains[0].name, 'A')
-    self.assertEqual(chains[1].name, 'B')
-
-    blinks = info.GetEntityBranchByChain('B')
-    self.assertEqual(len(blinks), 1)
-    self.assertEqual(blinks[0].atom1.qualified_name, "B.NAG2.C1")
-    blinks = info.GetEntityBranchByChain('C')
-    self.assertEqual(len(blinks), 0)
+    info.AddEntityBranchLink("A", 42, 43, "O3", "C4", 2)
+    info.AddEntityBranchLink("B", 142, 143, "XXO3", "XXC4", 3)
+    info.AddEntityBranchLink("B", 1142, 1143, "XXXXO3", "XXXXC4", 5)
+
+    self.assertEqual(len(info.GetEntityBranchChainNames()), 2)
+    self.assertEqual(len(info.GetEntityBranchByChain("A")), 1)
+    self.assertEqual(len(info.GetEntityBranchByChain("B")), 2)
+    self.assertEqual(len(info.GetEntityBranchByChain("X")), 0) 
+
+    self.assertEqual(info.GetEntityBranchByChain("A")[0].rnum1, 42)
+    self.assertEqual(info.GetEntityBranchByChain("A")[0].rnum2, 43)
+    self.assertEqual(info.GetEntityBranchByChain("A")[0].aname1, "O3")
+    self.assertEqual(info.GetEntityBranchByChain("A")[0].aname2, "C4")
+    self.assertEqual(info.GetEntityBranchByChain("A")[0].bond_order, 2)
+
+    self.assertEqual(info.GetEntityBranchByChain("B")[0].rnum1, 142);
+    self.assertEqual(info.GetEntityBranchByChain("B")[0].rnum2, 143);
+    self.assertEqual(info.GetEntityBranchByChain("B")[0].aname1, "XXO3");
+    self.assertEqual(info.GetEntityBranchByChain("B")[0].aname2, "XXC4");
+    self.assertEqual(info.GetEntityBranchByChain("B")[0].bond_order, 3);
+
+    self.assertEqual(info.GetEntityBranchByChain("B")[1].rnum1, 1142)
+    self.assertEqual(info.GetEntityBranchByChain("B")[1].rnum2, 1143)
+    self.assertEqual(info.GetEntityBranchByChain("B")[1].aname1, "XXXXO3")
+    self.assertEqual(info.GetEntityBranchByChain("B")[1].aname2, "XXXXC4")
+    self.assertEqual(info.GetEntityBranchByChain("B")[1].bond_order, 5)
+
+  def test_mmcif_connect_branch_links(self):
+
+    p = os.path.join("testfiles", "mmcif", "154L.cif")
+    ent = mol.CreateEntity()
+    reader = io.MMCifReader(p, ent, io.profiles['STRICT'])
+    reader.Parse()
+
+    # there are two branch links specified and they should be connected
+    # in reader.Parse()
+    bonds = ent.bonds
+    self.assertEqual(len(bonds), 2)
+
+    # first branch link manually parsed from cif file
+    r1 = ent.FindResidue("B", mol.ResNum(2))
+    a1 = r1.FindAtom("C1")
+    r2 = ent.FindResidue("B", mol.ResNum(1))
+    a2 = r2.FindAtom("O4")
+
+    self.assertTrue(mol.BondExists(a1, a2))
+
+    # second branch link manually parsed from cif file
+    r1 = ent.FindResidue("B", mol.ResNum(3))
+    a1 = r1.FindAtom("C1")
+    r2 = ent.FindResidue("B", mol.ResNum(2))
+    a2 = r2.FindAtom("O4")
+
+    self.assertTrue(mol.BondExists(a1, a2))
+
 
   def test_mmcif_fault_tolerant_citation(self):
 
diff --git a/modules/io/tests/test_io_pdb.cc b/modules/io/tests/test_io_pdb.cc
index ce507a6fed70668fe2eeaa1de486264bb1ff9aa8..3ebffd12c7662efa2d4f9da2c7f0f31aef33233a 100644
--- a/modules/io/tests/test_io_pdb.cc
+++ b/modules/io/tests/test_io_pdb.cc
@@ -975,7 +975,7 @@ BOOST_AUTO_TEST_CASE(charmm_rname)
 {
   {
     PDBWriter writer(String("testfiles/pdb/charmm_rname-out.pdb"),
-                     IOProfile("CHARMM", false, false, false, false, false, false));
+                     IOProfile("CHARMM", false, false, false, false, false));
 
     mol::EntityHandle ent=mol::CreateEntity();
     mol::XCSEditor edi=ent.EditXCS();
@@ -994,7 +994,7 @@ BOOST_AUTO_TEST_CASE(charmm_longcname)
 {
   {
     PDBWriter writer(String("testfiles/pdb/charmm_longcname-out.pdb"),
-                     IOProfile("CHARMM", false, false, false, false, false, false));
+                     IOProfile("CHARMM", false, false, false, false, false));
 
     mol::EntityHandle ent=mol::CreateEntity();
     mol::XCSEditor edi=ent.EditXCS();
@@ -1013,7 +1013,7 @@ BOOST_AUTO_TEST_CASE(write_charmm_ter)
 {
   {
     PDBWriter writer(String("testfiles/pdb/charmm_ter-out.pdb"),
-                     IOProfile("CHARMM", false, false, false, false, false, false));
+                     IOProfile("CHARMM", false, false, false, false, false));
 
     mol::EntityHandle ent=mol::CreateEntity();
     mol::XCSEditor edi=ent.EditXCS();
diff --git a/modules/io/tests/test_io_pdb.py b/modules/io/tests/test_io_pdb.py
index 7a34502ff592ae13544d7d4e32b803c8df15f51d..33ee8afc1ba4016969a25676b11cc2abb4710bba 100644
--- a/modules/io/tests/test_io_pdb.py
+++ b/modules/io/tests/test_io_pdb.py
@@ -14,12 +14,12 @@ class TestPDB(unittest.TestCase):
 
   def test_properly_assigns_profile_properties(self):
     io.profiles['TEST'] = io.IOProfile()
-    io.profiles['TEST'].quack_mode = False
-    self.assertFalse(io.profiles['TEST'].quack_mode)
-    self.assertFalse(io.profiles['TEST'].Copy().quack_mode)
-    io.profiles['TEST'].quack_mode = True
-    self.assertTrue(io.profiles['TEST'].quack_mode)
-    self.assertTrue(io.profiles['TEST'].Copy().quack_mode)
+    io.profiles['TEST'].fault_tolerant = False
+    self.assertFalse(io.profiles['TEST'].fault_tolerant)
+    self.assertFalse(io.profiles['TEST'].Copy().fault_tolerant)
+    io.profiles['TEST'].fault_tolerant = True
+    self.assertTrue(io.profiles['TEST'].fault_tolerant)
+    self.assertTrue(io.profiles['TEST'].Copy().fault_tolerant)
   def test_no_bond_feasibility(self):
     io.profiles['FEAS_CHECK']=io.IOProfile(processor=conop.HeuristicProcessor(check_bond_feasibility=True))
     io.profiles['NO_FEAS_CHECK']=io.IOProfile(processor=conop.HeuristicProcessor(check_bond_feasibility=False))
diff --git a/modules/io/tests/test_mmcif_info.cc b/modules/io/tests/test_mmcif_info.cc
index faf5cc10379e88b73db25e58be05bbf64a34ce6b..846b6193a4b98964bb683ab7865e2563c012f443 100644
--- a/modules/io/tests/test_mmcif_info.cc
+++ b/modules/io/tests/test_mmcif_info.cc
@@ -282,22 +282,12 @@ BOOST_AUTO_TEST_CASE(mmcif_info_revisions)
 BOOST_AUTO_TEST_CASE(mmcif_info_branch)
 {
   BOOST_TEST_MESSAGE("  Running mmcif_info_branch tests...");
-
-  // create a dummy entity to start an editor...
-  mol::EntityHandle eh = mol::CreateEntity();
-  mol::XCSEditor editor = eh.EditXCS();
-  mol::ChainHandle ch = editor.InsertChain("A");
-  mol::ResidueHandle res1 = editor.AppendResidue(ch, "NAG");
-  mol::ResidueHandle res2 = editor.AppendResidue(ch, "NAG");
-  // create AtomHandles for testing
-  mol::AtomHandle atom1 = editor.InsertAtom(res2, "C1",geom::Vec3());
-  mol::AtomHandle atom2 = editor.InsertAtom(res1, "O4",geom::Vec3());
-
-  MMCifInfoEntityBranchLink branch1(atom1, atom2, 1);
-  BOOST_CHECK(branch1.GetAtom1().GetQualifiedName() == "A.NAG2.C1");
-  BOOST_CHECK(branch1.GetAtom2().GetQualifiedName() == "A.NAG1.O4");
-  BOOST_CHECK(branch1.GetBondOrder() == 1);
-
+  MMCifInfoEntityBranchLink branch(42, 43, "O3", "C4", 2);
+  BOOST_CHECK(branch.rnum1 == 42);
+  BOOST_CHECK(branch.rnum2 == 43);
+  BOOST_CHECK(branch.aname1 == "O3");
+  BOOST_CHECK(branch.aname2 == "C4");
+  BOOST_CHECK(branch.bond_order == 2);
   BOOST_TEST_MESSAGE("  done.");
 }
 
@@ -335,61 +325,33 @@ BOOST_AUTO_TEST_CASE(mmcif_info)
   BOOST_CHECK(info.GetRevisions().GetSize() == 0);
 
   // simple check that we can add branch links
-  mol::EntityHandle eh = mol::CreateEntity();
-  mol::XCSEditor editor = eh.EditXCS();
-  mol::ChainHandle ch1 = editor.InsertChain("A");
-  mol::ResidueHandle res11 = editor.AppendResidue(ch1, "NAG");
-  mol::ResidueHandle res12 = editor.AppendResidue(ch1, "NAG");
-  // create AtomHandles for testing
-  mol::AtomHandle atom11 = editor.InsertAtom(res12, "C1", geom::Vec3());
-  mol::AtomHandle atom12 = editor.InsertAtom(res11, "O4", geom::Vec3());
-  mol::ChainHandle ch2 = editor.InsertChain("B");
-  mol::ResidueHandle res21 = editor.AppendResidue(ch2, "BMA");
-  mol::ResidueHandle res22 = editor.AppendResidue(ch2, "MAN");
-  // create AtomHandles for testing
-  mol::AtomHandle atom21 = editor.InsertAtom(res22, "C1", geom::Vec3());
-  mol::AtomHandle atom22 = editor.InsertAtom(res21, "O3", geom::Vec3());
-  // create invalid AtomHandle pairs for testing
-  mol::AtomHandle atom_invalid;
-  info.AddEntityBranchLink(ch1.GetName(), atom11, atom12, 1);
-  info.AddEntityBranchLink(ch2.GetName(), atom21, atom22, 1);
-  /* Sometimes branched PDB entries link two atoms which are available in the
-     compound's definition but not resolved (missing) in the coordinates, e.g.
-     RCSB entry 7zim. Check that in case of invalid atom, no link is created. */
-  info.AddEntityBranchLink(ch2.GetName(), atom11, atom_invalid, 1);
-  info.AddEntityBranchLink(ch2.GetName(), atom_invalid, atom12, 1);
-  std::vector<MMCifInfoEntityBranchLink> blinks = info.GetEntityBranchLinks();
-
-  BOOST_CHECK(blinks.size() == 2);
-  BOOST_CHECK(blinks[0].GetAtom1().GetQualifiedName() == "A.NAG2.C1");
-  BOOST_CHECK(blinks[0].GetAtom2().GetQualifiedName() == "A.NAG1.O4");
-  BOOST_CHECK(blinks[0].GetBondOrder() == 1);
-  BOOST_CHECK(blinks[1].GetAtom1().GetQualifiedName() == "B.MAN2.C1");
-  BOOST_CHECK(blinks[1].GetAtom2().GetQualifiedName() == "B.BMA1.O3");
-  BOOST_CHECK(blinks[1].GetBondOrder() == 1);
-
-  // check that branch links get bonds
-  info.ConnectBranchLinks();
-
-  BOOST_CHECK(atom11.GetBondPartners()[0] == atom12);
-  BOOST_CHECK(atom22.GetBondPartners()[0] == atom21);
-
-  // check chain(name) retrieval works
-  std::vector<String> chain_names = info.GetEntityBranchChainNames();
-  BOOST_CHECK(chain_names[0] == "A");
-  BOOST_CHECK(chain_names[1] == "B");
-
-  // check chain(handle) retrieval works
-  mol::ChainHandleList chains = info.GetEntityBranchChains();
-  BOOST_CHECK(chains[0].GetName() == "A");
-  BOOST_CHECK(chains[1].GetName() == "B");
-
-  // check retrieval of links by chain name
-  std::vector<MMCifInfoEntityBranchLink> cblinks =
-    info.GetEntityBranchByChain("A");
-  BOOST_CHECK(cblinks.size() == 1);
-  cblinks = info.GetEntityBranchByChain("C");
-  BOOST_CHECK(cblinks.size() == 0);
+
+  info.AddEntityBranchLink("A", 42, 43, "O3", "C4", 2);
+  info.AddEntityBranchLink("B", 142, 143, "XXO3", "XXC4", 3);
+  info.AddEntityBranchLink("B", 1142, 1143, "XXXXO3", "XXXXC4", 5);
+
+  BOOST_CHECK(info.GetEntityBranchChainNames().size() == 2);
+  BOOST_CHECK(info.GetEntityBranchByChain("A").size() == 1);
+  BOOST_CHECK(info.GetEntityBranchByChain("B").size() == 2);
+  BOOST_CHECK(info.GetEntityBranchByChain("X").size() == 0); // empty list if it doesn't exist
+
+  BOOST_CHECK(info.GetEntityBranchByChain("A")[0].rnum1 == 42);
+  BOOST_CHECK(info.GetEntityBranchByChain("A")[0].rnum2 == 43);
+  BOOST_CHECK(info.GetEntityBranchByChain("A")[0].aname1 == "O3");
+  BOOST_CHECK(info.GetEntityBranchByChain("A")[0].aname2 == "C4");
+  BOOST_CHECK(info.GetEntityBranchByChain("A")[0].bond_order == 2);
+
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[0].rnum1 == 142);
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[0].rnum2 == 143);
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[0].aname1 == "XXO3");
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[0].aname2 == "XXC4");
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[0].bond_order == 3);
+
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[1].rnum1 == 1142);
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[1].rnum2 == 1143);
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[1].aname1 == "XXXXO3");
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[1].aname2 == "XXXXC4");
+  BOOST_CHECK(info.GetEntityBranchByChain("B")[1].bond_order == 5);
 
   BOOST_TEST_MESSAGE("  done.");
 }
diff --git a/modules/io/tests/test_mmcif_reader.cc b/modules/io/tests/test_mmcif_reader.cc
index 6d81b46033ab1143be596f7464020706a4645abd..52d3a2c002fe7ba4dbcd3fda1b2dba9bbdf9a173 100644
--- a/modules/io/tests/test_mmcif_reader.cc
+++ b/modules/io/tests/test_mmcif_reader.cc
@@ -65,10 +65,7 @@ public:
   using MMCifReader::ParsePdbxEntityBranchLink;
   using MMCifReader::TryStoreIdx;
   using MMCifReader::SetRestrictChains;
-  using MMCifReader::SetReadSeqRes;
-  using MMCifReader::SetReadCanonicalSeqRes;
   using MMCifReader::ClearState;
-  using MMCifReader::ConvertSEQRES;
   using MMCifReader::GetInfo;
   using MMCifReader::DetermineSecStructType;
   using MMCifReader::MMCifSecStructElement;
@@ -128,23 +125,6 @@ BOOST_AUTO_TEST_CASE(mmcif_trystoreidx)
   BOOST_CHECK_NO_THROW(tmmcif_p.TryStoreIdx(0, "bar", mmcif_h));
 }
 
-BOOST_AUTO_TEST_CASE(mmcif_convert_seqres)
-{
-  conop::CompoundLibPtr compound_lib = SetDefaultCompoundLib();
-  if (!compound_lib) {
-    std::cout << "WARNING: skipping mmcif_convert_seqres unit test. " 
-              << "Compound library is required" << std::endl;
-    return;
-  }
-
-  mol::EntityHandle eh=mol::CreateEntity();
-  
-  TestMMCifReaderProtected tmmcif_p("testfiles/mmcif/atom_site.mmcif", eh);
-  BOOST_CHECK_EQUAL(tmmcif_p.ConvertSEQRES("A(MSE)Y", compound_lib), "AMY");
-  BOOST_CHECK_THROW(tmmcif_p.ConvertSEQRES("A(MSEY", compound_lib), 
-                    IOException);
-}
-
 BOOST_AUTO_TEST_CASE(mmcif_onbeginloop)
 {
   mol::EntityHandle eh=mol::CreateEntity();
@@ -404,7 +384,6 @@ BOOST_AUTO_TEST_CASE(mmcif_entity_poly_tests)
   mol::EntityHandle eh = mol::CreateEntity();
   MMCifReader mmcif_p("testfiles/mmcif/atom_site.mmcif", eh, profile);
 
-  mmcif_p.SetReadSeqRes(true);
   mmcif_p.Parse();
 
   seq::SequenceList seqres = mmcif_p.GetSeqRes();
@@ -414,7 +393,6 @@ BOOST_AUTO_TEST_CASE(mmcif_entity_poly_tests)
   BOOST_TEST_MESSAGE("          testing type recognition...");
   {
     TestMMCifReaderProtected tmmcif_p("testfiles/mmcif/atom_site.mmcif", eh);
-    tmmcif_p.SetReadSeqRes(false);
     std::vector<StringRef> columns;
 
     // create corresponding entity entry
@@ -493,46 +471,7 @@ columns.push_back(StringRef("polydeoxyribonucleotide/polyribonucleotide hybrid",
     columns.push_back(StringRef("1", 1));
     columns.push_back(StringRef("other", 5));
     columns.push_back(StringRef("ABRND", 5));
-    tmmcif_p.SetReadSeqRes(true);
-    tmmcif_p.SetReadCanonicalSeqRes(true);
-    BOOST_CHECK_THROW(tmmcif_p.ParseEntityPoly(columns), IOException);
-    tmmcif_p.SetReadCanonicalSeqRes(false);
     BOOST_CHECK_NO_THROW(tmmcif_p.ParseEntityPoly(columns));
-    BOOST_CHECK_THROW(tmmcif_p.ParseEntityPoly(columns), IOException);
-  }
-  BOOST_TEST_MESSAGE("          done.");
-  BOOST_TEST_MESSAGE("          testing pdbx_seq_one_letter_code_can "
-                     "reading...");
-  {
-    TestMMCifReaderProtected tmmcif_p("testfiles/mmcif/atom_site.mmcif", eh);
-    std::vector<StringRef> columns;
-
-    tmmcif_h.Clear();
-    tmmcif_h.SetCategory(StringRef("entity", 6));
-    tmmcif_h.Add(StringRef("id", 2));
-    tmmcif_h.Add(StringRef("type", 4));
-    tmmcif_p.OnBeginLoop(tmmcif_h);
-    columns.push_back(StringRef("1", 1));
-    columns.push_back(StringRef("polymer", 7));
-    tmmcif_p.ParseEntity(columns);
-    columns.pop_back();
-    columns.pop_back();
-
-    tmmcif_h.Clear();
-    tmmcif_h.SetCategory(StringRef("entity_poly", 11));
-    tmmcif_h.Add(StringRef("entity_id", 9));
-    tmmcif_h.Add(StringRef("type", 4));
-    tmmcif_h.Add(StringRef("pdbx_seq_one_letter_code_can", 28));
-    tmmcif_p.OnBeginLoop(tmmcif_h);
-    tmmcif_p.SetReadCanonicalSeqRes(false);
-    columns.push_back(StringRef("1", 1));
-    columns.push_back(StringRef("other", 5));
-    columns.push_back(StringRef("ABRND", 5));
-    tmmcif_p.SetReadSeqRes(true);
-    BOOST_CHECK_THROW(tmmcif_p.ParseEntityPoly(columns), IOException);
-    tmmcif_p.SetReadCanonicalSeqRes(true);
-    BOOST_CHECK_NO_THROW(tmmcif_p.ParseEntityPoly(columns));
-    BOOST_CHECK_THROW(tmmcif_p.ParseEntityPoly(columns), IOException);
   }
   BOOST_TEST_MESSAGE("          done.");
 
@@ -1159,7 +1098,7 @@ BOOST_AUTO_TEST_CASE(mmcif_parseatomident)
     columns.push_back(StringRef("30.691", 6)); // Cartn_y
     columns.push_back(StringRef("11.795", 6)); // Cartn_z
     BOOST_CHECK_EQUAL(tmmcif_p.ParseAtomIdent(columns, auth_chain_name,
-    			                                    cif_chain_name, res_name,
+                                              cif_chain_name, res_name,
                                               resnum, valid_res_num, atom_name,
                                               alt_loc), true);
     columns.pop_back();
@@ -1179,7 +1118,7 @@ BOOST_AUTO_TEST_CASE(mmcif_parseatomident)
     columns.push_back(StringRef("30.691", 6)); // Cartn_y
     columns.push_back(StringRef("11.795", 6)); // Cartn_z
     BOOST_CHECK_EQUAL(tmmcif_p.ParseAtomIdent(columns, auth_chain_name, 
-    			                                    cif_chain_name, res_name,
+                                              cif_chain_name, res_name,
                                               resnum, valid_res_num, atom_name,
                                               alt_loc), false);
   }
@@ -1323,9 +1262,6 @@ BOOST_AUTO_TEST_CASE(mmcif_test_chain_mappings)
   std::ifstream s("testfiles/mmcif/atom_site.mmcif");
   IOProfile profile;
   MMCifReader mmcif_p(s, eh, profile);
-  if (compound_lib_available) {
-    mmcif_p.SetReadSeqRes(true);
-  }
   BOOST_REQUIRE_NO_THROW(mmcif_p.Parse());
   const MMCifInfo& info = mmcif_p.GetInfo();
   
diff --git a/modules/io/tests/test_mmcif_writer.cc b/modules/io/tests/test_mmcif_writer.cc
new file mode 100644
index 0000000000000000000000000000000000000000..2f6f6745bf6106a3cefdea928993ec7014675683
--- /dev/null
+++ b/modules/io/tests/test_mmcif_writer.cc
@@ -0,0 +1,430 @@
+//------------------------------------------------------------------------------
+// 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
+//------------------------------------------------------------------------------
+
+#define BOOST_TEST_DYN_LINK
+#include <boost/test/unit_test.hpp>
+
+#include <ost/conop/conop.hh>
+#include <ost/conop/heuristic.hh>
+#include <ost/io/mol/mmcif_writer.hh>
+#include <ost/mol/mol.hh>
+#include <ost/platform.hh>
+
+using namespace ost;
+using namespace ost::io;
+
+BOOST_AUTO_TEST_SUITE( io );
+
+conop::CompoundLibPtr SetDefaultCompoundLib() {
+  // return NULL if not successful, else return newly set default lib
+  // REQ: OST_ROOT to be set
+  char * ost_root=getenv("OST_ROOT");
+  if (!ost_root) return conop::CompoundLibPtr();
+  SetPrefixPath(ost_root);
+  String lib_path=GetSharedDataPath() + "/compounds.chemlib";
+  conop::CompoundLibPtr compound_lib=conop::CompoundLib::Load(lib_path);
+  if (compound_lib) {
+    conop::Conopology::Instance().SetDefaultLib(compound_lib);
+  }
+  return compound_lib;
+}
+
+BOOST_AUTO_TEST_CASE(mmcif_writer_force_hetatm)
+{
+  BOOST_TEST_MESSAGE("  Running mmcif_force_hetatm tests...");
+  /*
+    Make sure that atoms set to HETATM are written as HETATM. There is some
+    logic in place to deal with HETAM for mmcif_conform=false, check that this
+    is working.
+   */
+  // Create small entity
+  mol::EntityHandle ent=mol::CreateEntity();
+  mol::XCSEditor edi=ent.EditXCS();
+  mol::ChainHandle ch=edi.InsertChain("A");
+  mol::ResidueHandle r1=edi.AppendResidue(ch, "GLY");
+  edi.InsertAtom(r1, "N", geom::Vec3(1, 1, 1), "N", 1.0, 0.0, true);
+  edi.InsertAtom(r1, "C", geom::Vec3(4, 1, 2), "C", 1.0, 0.0, true);
+  mol::ResidueHandle r2=edi.AppendResidue(ch, "GLY");
+  edi.InsertAtom(r2, "N", geom::Vec3(5, 2, 3), "N", 1.0, 0.0, true);
+  edi.InsertAtom(r2, "C", geom::Vec3(4, 1, 1), "C", 1.0, 0.0, true);
+  mol::ResidueHandle r3=edi.AppendResidue(ch, "GLY");
+  edi.InsertAtom(r3, "N", geom::Vec3(5, 2, 2), "N", 1.0, 0.0, true);
+  edi.InsertAtom(r3, "C", geom::Vec3(4, 1, 0), "C", 1.0, 0.0, true);
+  edi.SetChainType(ch, mol::CHAINTYPE_UNKNOWN);
+  // make sure we have a proper polypeptide
+  conop::HeuristicProcessor heu_proc;
+  heu_proc.Process(ent);
+  BOOST_CHECK_EQUAL(mol::InSequence(r1, r2), true);
+  BOOST_CHECK_EQUAL(mol::InSequence(r2, r3), true);
+
+  // Create mmCIF stream
+  MMCifWriter writer;
+  writer.SetStructure(ent, SetDefaultCompoundLib(), false);
+  std::stringstream out;
+  writer.Write("test", out);
+
+  String s=out.str();
+  // make sure the entity is a polymer
+  BOOST_CHECK_NE(s.find("_entity.id\n_entity.type\n1 polymer"), String::npos);
+  // check all atom records to be HETATMs
+  for(auto i: ch.GetAtomList()){
+    BOOST_CHECK_NE(s.find("HETATM "+
+                          i.GetElement()+" "+
+                          i.GetName()+" "+
+                          i.GetResidue().GetName()),
+                   String::npos);
+  }
+
+  // check that ATOM is written, if HETATM is not set
+  // Create small entity
+  ent=mol::CreateEntity();
+  edi=ent.EditXCS();
+  ch=edi.InsertChain("A");
+  r1=edi.AppendResidue(ch, "GLY");
+  edi.InsertAtom(r1, "N", geom::Vec3(1, 1, 1), "N");
+  edi.InsertAtom(r1, "C", geom::Vec3(4, 1, 2), "C");
+  r2=edi.AppendResidue(ch, "GLY");
+  edi.InsertAtom(r2, "N", geom::Vec3(5, 2, 3), "N");
+  edi.InsertAtom(r2, "C", geom::Vec3(4, 1, 1), "C");
+  r3=edi.AppendResidue(ch, "GLY");
+  edi.InsertAtom(r3, "N", geom::Vec3(5, 2, 2), "N");
+  edi.InsertAtom(r3, "C", geom::Vec3(4, 1, 0), "C");
+  edi.SetChainType(ch, mol::CHAINTYPE_UNKNOWN);
+  // make sure we have a proper polypeptide
+  heu_proc.Process(ent);
+  BOOST_CHECK_EQUAL(mol::InSequence(r1, r2), true);
+  BOOST_CHECK_EQUAL(mol::InSequence(r2, r3), true);
+
+  // Create mmCIF stream
+  writer=MMCifWriter();
+  writer.SetStructure(ent, SetDefaultCompoundLib(), false);
+  out=std::stringstream();
+  writer.Write("test", out);
+
+  s=out.str();
+  // make sure the entity is a polymer
+  BOOST_CHECK_NE(s.find("_entity.id\n_entity.type\n1 polymer"), String::npos);
+  // check all atom records to be ATOMs
+  for(auto i: ch.GetAtomList()){
+    BOOST_CHECK_NE(s.find("ATOM "+
+                          i.GetElement()+" "+
+                          i.GetName()+" "+
+                          i.GetResidue().GetName()),
+                   String::npos);
+  }
+
+  BOOST_TEST_MESSAGE("  done.");
+}
+
+BOOST_AUTO_TEST_CASE(mmcif_writer_entity1)
+{
+  BOOST_TEST_MESSAGE("  Running mmcif_writer_entity1 tests...");
+  /*
+    Make sure molecular entities in mmCIF files written by OST start counting
+    at ID 1. This is not enforced by the mmCIF format definition, but common
+    practice.
+   */
+
+  // Create tiny entity
+  mol::EntityHandle ent=mol::CreateEntity();
+  mol::XCSEditor edi=ent.EditXCS();
+  mol::ChainHandle ch=edi.InsertChain("A");
+  mol::ResidueHandle r=edi.AppendResidue(ch, "GLY");
+  edi.InsertAtom(r, "CA", geom::Vec3(32.0, -128.0, -2.5), "C");
+  edi.SetChainType(ch, mol::CHAINTYPE_UNKNOWN);
+
+  // Create mmCIF stream
+  MMCifWriter writer;
+  writer.SetStructure(ent, SetDefaultCompoundLib(), false);
+  std::stringstream out;
+  writer.Write("test", out);
+
+  // Check if entity starts with 1, either by reading mmCIF or "grep"
+  String s=out.str();
+  BOOST_CHECK_NE(s.find("_entity.id\n_entity.type\n1 non-polymer"),
+                 String::npos);
+
+  BOOST_TEST_MESSAGE("  done.");
+}
+
+BOOST_AUTO_TEST_CASE(mmcif_writer_poly_vs_non_poly)
+{
+  BOOST_TEST_MESSAGE("  Running mmcif_writer_poly_vs_non_poly tests...");
+  /*
+    Go for small polymers that are not polymer... the story of 2 amino acids (to
+    be handled like RCSB as 2 separated chains) plus how the same thing works
+    for nucleic acids.
+   */
+
+  // Polypeptide: 2aa in a chain are 2 separated entities for RCSB (check 1E8K)
+  mol::EntityHandle ent=mol::CreateEntity();
+  mol::XCSEditor edi=ent.EditXCS();
+  mol::ChainHandle ch=edi.InsertChain("A");
+  edi.SetChainType(ch, mol::CHAINTYPE_POLY_PEPTIDE_L);
+  // ALA
+  mol::ResidueHandle r1=edi.AppendResidue(ch, "ALA");
+  edi.InsertAtom(r1, "N",  geom::Vec3(44.987, 17.389, 12.362), "N");
+  edi.InsertAtom(r1, "CA", geom::Vec3(45.936, 16.434, 12.890), "C");
+  edi.InsertAtom(r1, "C",  geom::Vec3(47.196, 17.227, 13.152), "C");
+  edi.InsertAtom(r1, "O",  geom::Vec3(47.506, 18.153, 12.401), "O");
+  edi.InsertAtom(r1, "CB", geom::Vec3(46.244, 15.293, 11.961), "C");
+  // PRO
+  mol::ResidueHandle r2=edi.AppendResidue(ch, "PRO");
+  edi.InsertAtom(r2, "N",   geom::Vec3(47.953, 16.910, 14.229), "N");
+  edi.InsertAtom(r2, "CA",  geom::Vec3(47.673, 15.829, 15.187), "C");
+  edi.InsertAtom(r2, "C",   geom::Vec3(46.564, 16.052, 16.233), "C");
+  edi.InsertAtom(r2, "O",   geom::Vec3(46.059, 17.169, 16.417), "O");
+  edi.InsertAtom(r2, "CB",  geom::Vec3(49.054, 15.755, 15.880), "C");
+  edi.InsertAtom(r2, "CG",  geom::Vec3(49.357, 17.213, 16.030), "C");
+  edi.InsertAtom(r2, "CD",  geom::Vec3(49.098, 17.714, 14.637), "C");
+  edi.InsertAtom(r2, "OXT", geom::Vec3(46.144, 15.129, 16.950), "O");
+
+  // Make sure that the two residues r1, r2 are actually connected
+  conop::HeuristicProcessor heu_proc;
+  heu_proc.Process(ent);
+  BOOST_CHECK_EQUAL(mol::InSequence(r1, r2), true);
+
+  // Create mmCIF stream
+  MMCifWriter writer;
+  writer.SetStructure(ent, SetDefaultCompoundLib(), false);
+  std::stringstream out;
+  writer.Write("test", out);
+
+  String s=out.str();
+  // Check that the mmCIF output contains 2 non-polymer entities
+  BOOST_CHECK_NE(
+        s.find("loop_\n_entity.id\n_entity.type\n1 non-polymer\n2 non-polymer"),
+        String::npos);
+  BOOST_CHECK_NE(
+             s.find("loop_\n_struct_asym.id\n_struct_asym.entity_id\nA 1\nB 2"),
+             String::npos);
+  // Check that atoms are HETATMs since non-poly
+  BOOST_CHECK_NE(s.find("HETATM N N ALA"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM C CA ALA"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM C C ALA"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM O O ALA"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM C CB ALA"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM N N PRO"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM C CA PRO"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM C C PRO"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM O O PRO "), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM C CB PRO"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM C CG PRO"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM C CD PRO"), String::npos);
+  BOOST_CHECK_NE(s.find("HETATM O OXT PRO"), String::npos);
+
+  // Nucleic acid: 2 bases in a chain are 2 entities for RCSB (check 4K9A)
+  ent=mol::CreateEntity();
+  edi=ent.EditXCS();
+  ch=edi.InsertChain("A");
+  edi.SetChainType(ch, mol::CHAINTYPE_POLY_RN);
+  // G
+  r1=edi.AppendResidue(ch, "G");
+  r1.SetChemClass(mol::ChemClass('R'));
+  edi.InsertAtom(r1, "OP3", geom::Vec3(-19.992, -12.612, -22.535), "O");
+  edi.InsertAtom(r1, "P",   geom::Vec3(-20.743, -13.990, -22.451), "P");
+  edi.InsertAtom(r1, "OP1", geom::Vec3(-20.093, -14.853, -23.494), "O");
+  edi.InsertAtom(r1, "OP2", geom::Vec3(-20.592, -14.510, -21.074), "O");
+  edi.InsertAtom(r1, "O5'", geom::Vec3(-22.258, -13.779, -22.864), "O");
+  edi.InsertAtom(r1, "C5'", geom::Vec3(-22.956, -12.621, -22.414), "C");
+  edi.InsertAtom(r1, "C4'", geom::Vec3(-24.433, -12.831, -22.071), "C");
+  edi.InsertAtom(r1, "O4'", geom::Vec3(-24.958, -11.618, -21.688), "O");
+  edi.InsertAtom(r1, "C3'", geom::Vec3(-25.196, -13.187, -23.283), "C");
+  edi.InsertAtom(r1, "O3'", geom::Vec3(-26.335, -13.801, -22.833), "O");
+  edi.InsertAtom(r1, "C2'", geom::Vec3(-25.568, -11.908, -23.910), "C");
+  edi.InsertAtom(r1, "O2'", geom::Vec3(-26.792, -12.071, -24.602), "O");
+  edi.InsertAtom(r1, "C1'", geom::Vec3(-25.819, -11.112, -22.709), "C");
+  edi.InsertAtom(r1, "N9",  geom::Vec3(-25.646, -9.689,  -22.974), "N");
+  edi.InsertAtom(r1, "C8",  geom::Vec3(-26.518, -8.728,  -22.814), "C");
+  edi.InsertAtom(r1, "N7",  geom::Vec3(-25.994, -7.595,  -23.153), "N");
+  edi.InsertAtom(r1, "C5",  geom::Vec3(-24.781, -7.838,  -23.527), "C");
+  edi.InsertAtom(r1, "C6",  geom::Vec3(-23.815, -7.062,  -23.942), "C");
+  edi.InsertAtom(r1, "O6",  geom::Vec3(-23.953, -5.880,  -24.055), "O");
+  edi.InsertAtom(r1, "N1",  geom::Vec3(-22.652, -7.575,  -24.269), "N");
+  edi.InsertAtom(r1, "C2",  geom::Vec3(-22.453, -8.886,  -24.153), "C");
+  edi.InsertAtom(r1, "N2",  geom::Vec3(-21.312, -9.419,  -24.474), "N");
+  edi.InsertAtom(r1, "N3",  geom::Vec3(-23.422, -9.638,  -23.738), "N");
+  edi.InsertAtom(r1, "C4",  geom::Vec3(-24.577, -9.122,  -23.422), "C");
+  // A
+  r2=edi.AppendResidue(ch, "A");
+  r2.SetChemClass(mol::ChemClass('R'));
+  edi.InsertAtom(r2, "P",   geom::Vec3(-27.082, -11.572, -26.017), "P");
+  edi.InsertAtom(r2, "OP1", geom::Vec3(-28.487, -11.993, -26.469), "O");
+  edi.InsertAtom(r2, "OP2", geom::Vec3(-27.228, -10.079, -25.961), "O");
+  edi.InsertAtom(r2, "O5'", geom::Vec3(-26.066, -11.826, -27.005), "O");
+  edi.InsertAtom(r2, "C5'", geom::Vec3(-25.894, -13.010, -27.689), "C");
+  edi.InsertAtom(r2, "C4'", geom::Vec3(-24.500, -13.055, -28.234), "C");
+  edi.InsertAtom(r2, "O4'", geom::Vec3(-24.168, -11.802, -28.703), "O");
+  edi.InsertAtom(r2, "C3'", geom::Vec3(-23.540, -13.333, -27.140), "C");
+  edi.InsertAtom(r2, "O3'", geom::Vec3(-22.424, -13.995, -27.663), "O");
+  edi.InsertAtom(r2, "C2'", geom::Vec3(-23.101, -11.988, -26.770), "C");
+  edi.InsertAtom(r2, "O2'", geom::Vec3(-21.831, -12.081, -26.257), "O");
+  edi.InsertAtom(r2, "C1'", geom::Vec3(-23.037, -11.318, -28.071), "C");
+  edi.InsertAtom(r2, "N9",  geom::Vec3(-23.277, -9.902,  -27.855), "N");
+  edi.InsertAtom(r2, "C8",  geom::Vec3(-24.331, -9.311,  -27.370), "C");
+  edi.InsertAtom(r2, "N7",  geom::Vec3(-24.073, -8.040,  -27.362), "N");
+  edi.InsertAtom(r2, "C5",  geom::Vec3(-22.856, -7.821,  -27.812), "C");
+  edi.InsertAtom(r2, "C6",  geom::Vec3(-22.091, -6.735,  -27.998), "C");
+  edi.InsertAtom(r2, "N6",  geom::Vec3(-22.544, -5.535,  -27.711), "N");
+  edi.InsertAtom(r2, "N1",  geom::Vec3(-20.885, -6.823,  -28.480), "N");
+  edi.InsertAtom(r2, "C2",  geom::Vec3(-20.381, -8.034,  -28.799), "C");
+  edi.InsertAtom(r2, "N3",  geom::Vec3(-21.167, -9.113,  -28.595), "N");
+  edi.InsertAtom(r2, "C4",  geom::Vec3(-22.379, -8.993,  -28.116), "C");
+
+  // Make sure that the two residues r1, r2 are actually connected
+  /* In the RCSB entry 4K9A, G O2' and A P are linked, but we force a regular
+     nucleotide link for the test
+  */
+  edi.Connect(r1.FindAtom("O3'"), r2.FindAtom("P"));
+  BOOST_CHECK_EQUAL(mol::InSequence(r1, r2), true);
+
+  // Create mmCIF stream
+  writer=MMCifWriter();
+  writer.SetStructure(ent, SetDefaultCompoundLib(), false);
+  out=std::stringstream();
+  writer.Write("test", out);
+
+  s=out.str();
+  // Check that the mmCIF output contains 2 non-polymer entities
+  BOOST_CHECK_NE(
+        s.find("loop_\n_entity.id\n_entity.type\n1 non-polymer\n2 non-polymer"),
+        String::npos);
+  BOOST_CHECK_NE(
+             s.find("loop_\n_struct_asym.id\n_struct_asym.entity_id\nA 1\nB 2"),
+             String::npos);
+  // Check that atoms are HETATMs since non-poly
+  for(auto i: ch.GetAtomList()){
+    BOOST_CHECK_NE(s.find("HETATM "+
+                          i.GetElement()+" "+
+                          i.GetName()+" "+
+                          i.GetResidue().GetName()),
+                   String::npos);
+  }
+
+  BOOST_TEST_MESSAGE("  done.");
+}
+
+BOOST_AUTO_TEST_CASE(mmcif_writer_small_sugars)
+{
+  BOOST_TEST_MESSAGE("  Running mmcif_writer_small_sugars tests...");
+  /*
+    While RCSB marks dipeptides and dinucleotides as non-ploymers, sugars are
+    marked branched as soon as there are 2 connected.
+   */
+  // Branched: 2 sugars connected (check RCSB 3AXH)
+  mol::EntityHandle ent=mol::CreateEntity();
+  mol::XCSEditor edi=ent.EditXCS();
+  mol::ChainHandle ch=edi.InsertChain("A");
+  edi.SetChainType(ch, mol::CHAINTYPE_OLIGOSACCHARIDE);
+  // GLC
+  mol::ResidueHandle r1=edi.AppendResidue(ch, "GLC");
+  r1.SetChemClass(mol::ChemClass('Y'));
+  edi.InsertAtom(r1, "C1", geom::Vec3(-17.103, -7.005, -18.605), "C");
+  edi.InsertAtom(r1, "C2", geom::Vec3(-18.238, -7.769, -17.910), "C");
+  edi.InsertAtom(r1, "C3", geom::Vec3(-18.607, -9.018, -18.701), "C");
+  edi.InsertAtom(r1, "C4", geom::Vec3(-18.909, -8.623, -20.136), "C");
+  edi.InsertAtom(r1, "C5", geom::Vec3(-17.692, -7.925, -20.738), "C");
+  edi.InsertAtom(r1, "C6", geom::Vec3(-17.985, -7.413, -22.123), "C");
+  edi.InsertAtom(r1, "O1", geom::Vec3(-15.956, -7.805, -18.503), "O");
+  edi.InsertAtom(r1, "O2", geom::Vec3(-17.855, -8.167, -16.612), "O");
+  edi.InsertAtom(r1, "O3", geom::Vec3(-19.758, -9.617, -18.139), "O");
+  edi.InsertAtom(r1, "O4", geom::Vec3(-19.249, -9.772, -20.895), "O");
+  edi.InsertAtom(r1, "O5", geom::Vec3(-17.381, -6.775, -19.989), "O");
+  edi.InsertAtom(r1, "O6", geom::Vec3(-19.210, -6.695, -22.028), "O");
+  // GLC
+  mol::ResidueHandle r2=edi.AppendResidue(ch, "GLC");
+  r2.SetChemClass(mol::ChemClass('Y'));
+  edi.InsertAtom(r2, "C1", geom::Vec3(-20.076, -6.111, -23.424), "C");
+  edi.InsertAtom(r2, "C2", geom::Vec3(-21.506, -5.777, -22.960), "C");
+  edi.InsertAtom(r2, "C3", geom::Vec3(-22.102, -7.005, -22.273), "C");
+  edi.InsertAtom(r2, "C4", geom::Vec3(-22.152, -8.101, -23.352), "C");
+  edi.InsertAtom(r2, "C5", geom::Vec3(-20.802, -8.397, -24.036), "C");
+  edi.InsertAtom(r2, "C6", geom::Vec3(-21.027, -9.040, -25.414), "C");
+  edi.InsertAtom(r2, "O2", geom::Vec3(-21.398, -4.714, -22.066), "O");
+  edi.InsertAtom(r2, "O3", geom::Vec3(-23.396, -6.675, -21.796), "O");
+  edi.InsertAtom(r2, "O4", geom::Vec3(-22.738, -9.283, -22.830), "O");
+  edi.InsertAtom(r2, "O5", geom::Vec3(-20.007, -7.236, -24.284), "O");
+  edi.InsertAtom(r2, "O6", geom::Vec3(-21.528, -8.081, -26.325), "O");
+
+  // Connect the two sugars
+  edi.Connect(r1.FindAtom("O6"), r2.FindAtom("C1"));
+
+  // Create mmCIF stream
+  MMCifWriter writer;
+  writer.SetStructure(ent, SetDefaultCompoundLib(), false);
+  std::stringstream out;
+  writer.Write("test", out);
+
+  String s=out.str();
+  // Check that the mmCIF output contains a branched entity
+  BOOST_CHECK_NE(s.find("loop_\n_entity.id\n_entity.type\n1 branched"),
+                 String::npos);
+  // Check that atoms are HETATMs since non-poly
+  for(auto i: ch.GetAtomList()){
+    BOOST_CHECK_NE(s.find("HETATM "+
+                          i.GetElement()+" "+
+                          i.GetName()+" "+
+                          i.GetResidue().GetName()),
+                   String::npos);
+  }
+
+  // Non-poly: single sugar (check RCSB 1BDG)
+  ent=mol::CreateEntity();
+  edi=ent.EditXCS();
+  ch=edi.InsertChain("A");
+  edi.SetChainType(ch, mol::CHAINTYPE_OLIGOSACCHARIDE);
+  // GLC
+  r1=edi.AppendResidue(ch, "GLC");
+  r1.SetChemClass(mol::ChemClass('Y'));
+  edi.InsertAtom(r1, "C1", geom::Vec3(-17.103, -7.005, -18.605), "C");
+  edi.InsertAtom(r1, "C2", geom::Vec3(-18.238, -7.769, -17.910), "C");
+  edi.InsertAtom(r1, "C3", geom::Vec3(-18.607, -9.018, -18.701), "C");
+  edi.InsertAtom(r1, "C4", geom::Vec3(-18.909, -8.623, -20.136), "C");
+  edi.InsertAtom(r1, "C5", geom::Vec3(-17.692, -7.925, -20.738), "C");
+  edi.InsertAtom(r1, "C6", geom::Vec3(-17.985, -7.413, -22.123), "C");
+  edi.InsertAtom(r1, "O1", geom::Vec3(-15.956, -7.805, -18.503), "O");
+  edi.InsertAtom(r1, "O2", geom::Vec3(-17.855, -8.167, -16.612), "O");
+  edi.InsertAtom(r1, "O3", geom::Vec3(-19.758, -9.617, -18.139), "O");
+  edi.InsertAtom(r1, "O4", geom::Vec3(-19.249, -9.772, -20.895), "O");
+  edi.InsertAtom(r1, "O5", geom::Vec3(-17.381, -6.775, -19.989), "O");
+  edi.InsertAtom(r1, "O6", geom::Vec3(-19.210, -6.695, -22.028), "O");
+
+  // Create mmCIF stream
+  writer=MMCifWriter();
+  writer.SetStructure(ent, SetDefaultCompoundLib(), false);
+  out = std::stringstream();
+  writer.Write("test", out);
+
+  s=out.str();
+  // Check that the mmCIF output contains 2 non-polymer entities
+  BOOST_CHECK_NE(s.find("loop_\n_entity.id\n_entity.type\n1 non-polymer"),
+                 String::npos);
+  // Check that atoms are HETATMs since non-poly
+  for(auto i: ch.GetAtomList()){
+    BOOST_CHECK_NE(s.find("HETATM "+
+                          i.GetElement()+" "+
+                          i.GetName()+" "+
+                          i.GetResidue().GetName()),
+                   String::npos);
+  }
+
+  BOOST_TEST_MESSAGE("  done.");
+}
+
+BOOST_AUTO_TEST_SUITE_END();
diff --git a/modules/io/tests/testfiles/mmcif/154L.cif b/modules/io/tests/testfiles/mmcif/154L.cif
new file mode 100644
index 0000000000000000000000000000000000000000..c61cb6e4f404712efcc4419a50308772ac6b3126
--- /dev/null
+++ b/modules/io/tests/testfiles/mmcif/154L.cif
@@ -0,0 +1,3007 @@
+data_154L
+# 
+_entry.id   154L 
+# 
+_audit_conform.dict_name       mmcif_pdbx.dic 
+_audit_conform.dict_version    5.329 
+_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
+# 
+loop_
+_database_2.database_id 
+_database_2.database_code 
+PDB   154L         
+WWPDB D_1000170125 
+# 
+_pdbx_database_status.status_code                     REL 
+_pdbx_database_status.entry_id                        154L 
+_pdbx_database_status.recvd_initial_deposition_date   1994-05-05 
+_pdbx_database_status.deposit_site                    ? 
+_pdbx_database_status.process_site                    BNL 
+_pdbx_database_status.SG_entry                        . 
+_pdbx_database_status.status_code_sf                  REL 
+_pdbx_database_status.pdb_format_compatible           Y 
+_pdbx_database_status.status_code_mr                  ? 
+_pdbx_database_status.status_code_cs                  ? 
+_pdbx_database_status.status_code_nmr_data            ? 
+_pdbx_database_status.methods_development_category    ? 
+# 
+loop_
+_audit_author.name 
+_audit_author.pdbx_ordinal 
+'Weaver, L.H.'   1 
+'Gruetter, M.G.' 2 
+'Matthews, B.W.' 3 
+# 
+loop_
+_citation.id 
+_citation.title 
+_citation.journal_abbrev 
+_citation.journal_volume 
+_citation.page_first 
+_citation.page_last 
+_citation.year 
+_citation.journal_id_ASTM 
+_citation.country 
+_citation.journal_id_ISSN 
+_citation.journal_id_CSD 
+_citation.book_publisher 
+_citation.pdbx_database_id_PubMed 
+_citation.pdbx_database_id_DOI 
+primary 
+;The refined structures of goose lysozyme and its complex with a bound trisaccharide show that the "goose-type" lysozymes lack a catalytic aspartate residue.
+;
+J.Mol.Biol. 245 54  68 1995 JMOBAK UK 0022-2836 0070 ? 7823320 '10.1016/S0022-2836(95)80038-7' 
+1       'The Structure of Bacteriophage T4 Lysozyme Refined at 1.7 Angstroms Resolution' J.Mol.Biol. 193 189 ?  1987 JMOBAK UK 
+0022-2836 0070 ? ?       ?                               
+# 
+loop_
+_citation_author.citation_id 
+_citation_author.name 
+_citation_author.ordinal 
+_citation_author.identifier_ORCID 
+primary 'Weaver, L.H.'   1 ? 
+primary 'Grutter, M.G.'  2 ? 
+primary 'Matthews, B.W.' 3 ? 
+1       'Weaver, L.H.'   4 ? 
+1       'Matthews, B.W.' 5 ? 
+# 
+_cell.entry_id           154L 
+_cell.length_a           38.300 
+_cell.length_b           65.400 
+_cell.length_c           44.700 
+_cell.angle_alpha        90.00 
+_cell.angle_beta         117.00 
+_cell.angle_gamma        90.00 
+_cell.Z_PDB              2 
+_cell.pdbx_unique_axis   ? 
+# 
+_symmetry.entry_id                         154L 
+_symmetry.space_group_name_H-M             'P 1 21 1' 
+_symmetry.pdbx_full_space_group_name_H-M   ? 
+_symmetry.cell_setting                     ? 
+_symmetry.Int_Tables_number                4 
+# 
+loop_
+_entity.id 
+_entity.type 
+_entity.src_method 
+_entity.pdbx_description 
+_entity.formula_weight 
+_entity.pdbx_number_of_molecules 
+_entity.pdbx_ec 
+_entity.pdbx_mutation 
+_entity.pdbx_fragment 
+_entity.details 
+1 polymer  man 'GOOSE LYSOZYME' 20406.139 1   3.2.1.17 ? ? ? 
+2 branched man 
+;2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
+;
+627.594   1   ?        ? ? ? 
+3 water    nat water 18.015    164 ?        ? ? ? 
+# 
+_entity_name_com.entity_id   2 
+_entity_name_com.name        triacetyl-beta-chitotriose 
+# 
+_entity_poly.entity_id                      1 
+_entity_poly.type                           'polypeptide(L)' 
+_entity_poly.nstd_linkage                   no 
+_entity_poly.nstd_monomer                   no 
+_entity_poly.pdbx_seq_one_letter_code       
+;RTDCYGNVNRIDTTGASCKTAKPEGLSYCGVSASKKIAERDLQAMDRYKTIIKKVGEKLCVEPAVIAGIISRESHAGKVL
+KNGWGDRGNGFGLMQVDKRSHKPQGTWNGEVHITQGTTILINFIKTIQKKFPSWTKDQQLKGGISAYNAGAGNVRSYARM
+DIGTTHDDYANDVVARAQYYKQHGY
+;
+_entity_poly.pdbx_seq_one_letter_code_can   
+;RTDCYGNVNRIDTTGASCKTAKPEGLSYCGVSASKKIAERDLQAMDRYKTIIKKVGEKLCVEPAVIAGIISRESHAGKVL
+KNGWGDRGNGFGLMQVDKRSHKPQGTWNGEVHITQGTTILINFIKTIQKKFPSWTKDQQLKGGISAYNAGAGNVRSYARM
+DIGTTHDDYANDVVARAQYYKQHGY
+;
+_entity_poly.pdbx_strand_id                 A 
+_entity_poly.pdbx_target_identifier         ? 
+# 
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.num 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.hetero 
+1 1   ARG n 
+1 2   THR n 
+1 3   ASP n 
+1 4   CYS n 
+1 5   TYR n 
+1 6   GLY n 
+1 7   ASN n 
+1 8   VAL n 
+1 9   ASN n 
+1 10  ARG n 
+1 11  ILE n 
+1 12  ASP n 
+1 13  THR n 
+1 14  THR n 
+1 15  GLY n 
+1 16  ALA n 
+1 17  SER n 
+1 18  CYS n 
+1 19  LYS n 
+1 20  THR n 
+1 21  ALA n 
+1 22  LYS n 
+1 23  PRO n 
+1 24  GLU n 
+1 25  GLY n 
+1 26  LEU n 
+1 27  SER n 
+1 28  TYR n 
+1 29  CYS n 
+1 30  GLY n 
+1 31  VAL n 
+1 32  SER n 
+1 33  ALA n 
+1 34  SER n 
+1 35  LYS n 
+1 36  LYS n 
+1 37  ILE n 
+1 38  ALA n 
+1 39  GLU n 
+1 40  ARG n 
+1 41  ASP n 
+1 42  LEU n 
+1 43  GLN n 
+1 44  ALA n 
+1 45  MET n 
+1 46  ASP n 
+1 47  ARG n 
+1 48  TYR n 
+1 49  LYS n 
+1 50  THR n 
+1 51  ILE n 
+1 52  ILE n 
+1 53  LYS n 
+1 54  LYS n 
+1 55  VAL n 
+1 56  GLY n 
+1 57  GLU n 
+1 58  LYS n 
+1 59  LEU n 
+1 60  CYS n 
+1 61  VAL n 
+1 62  GLU n 
+1 63  PRO n 
+1 64  ALA n 
+1 65  VAL n 
+1 66  ILE n 
+1 67  ALA n 
+1 68  GLY n 
+1 69  ILE n 
+1 70  ILE n 
+1 71  SER n 
+1 72  ARG n 
+1 73  GLU n 
+1 74  SER n 
+1 75  HIS n 
+1 76  ALA n 
+1 77  GLY n 
+1 78  LYS n 
+1 79  VAL n 
+1 80  LEU n 
+1 81  LYS n 
+1 82  ASN n 
+1 83  GLY n 
+1 84  TRP n 
+1 85  GLY n 
+1 86  ASP n 
+1 87  ARG n 
+1 88  GLY n 
+1 89  ASN n 
+1 90  GLY n 
+1 91  PHE n 
+1 92  GLY n 
+1 93  LEU n 
+1 94  MET n 
+1 95  GLN n 
+1 96  VAL n 
+1 97  ASP n 
+1 98  LYS n 
+1 99  ARG n 
+1 100 SER n 
+1 101 HIS n 
+1 102 LYS n 
+1 103 PRO n 
+1 104 GLN n 
+1 105 GLY n 
+1 106 THR n 
+1 107 TRP n 
+1 108 ASN n 
+1 109 GLY n 
+1 110 GLU n 
+1 111 VAL n 
+1 112 HIS n 
+1 113 ILE n 
+1 114 THR n 
+1 115 GLN n 
+1 116 GLY n 
+1 117 THR n 
+1 118 THR n 
+1 119 ILE n 
+1 120 LEU n 
+1 121 ILE n 
+1 122 ASN n 
+1 123 PHE n 
+1 124 ILE n 
+1 125 LYS n 
+1 126 THR n 
+1 127 ILE n 
+1 128 GLN n 
+1 129 LYS n 
+1 130 LYS n 
+1 131 PHE n 
+1 132 PRO n 
+1 133 SER n 
+1 134 TRP n 
+1 135 THR n 
+1 136 LYS n 
+1 137 ASP n 
+1 138 GLN n 
+1 139 GLN n 
+1 140 LEU n 
+1 141 LYS n 
+1 142 GLY n 
+1 143 GLY n 
+1 144 ILE n 
+1 145 SER n 
+1 146 ALA n 
+1 147 TYR n 
+1 148 ASN n 
+1 149 ALA n 
+1 150 GLY n 
+1 151 ALA n 
+1 152 GLY n 
+1 153 ASN n 
+1 154 VAL n 
+1 155 ARG n 
+1 156 SER n 
+1 157 TYR n 
+1 158 ALA n 
+1 159 ARG n 
+1 160 MET n 
+1 161 ASP n 
+1 162 ILE n 
+1 163 GLY n 
+1 164 THR n 
+1 165 THR n 
+1 166 HIS n 
+1 167 ASP n 
+1 168 ASP n 
+1 169 TYR n 
+1 170 ALA n 
+1 171 ASN n 
+1 172 ASP n 
+1 173 VAL n 
+1 174 VAL n 
+1 175 ALA n 
+1 176 ARG n 
+1 177 ALA n 
+1 178 GLN n 
+1 179 TYR n 
+1 180 TYR n 
+1 181 LYS n 
+1 182 GLN n 
+1 183 HIS n 
+1 184 GLY n 
+1 185 TYR n 
+# 
+_struct_ref.id                         1 
+_struct_ref.db_name                    UNP 
+_struct_ref.db_code                    LYG_ANSAN 
+_struct_ref.entity_id                  1 
+_struct_ref.pdbx_db_accession          P00718 
+_struct_ref.pdbx_align_begin           1 
+_struct_ref.pdbx_seq_one_letter_code   
+;RTDCYGNVNRIDTTGASCKTAKPEGLSYCGVSASKKIAERDLQAMDRYKTIIKKVGEKLCVEPAVIAGIISRESHAGKVL
+KNGWGDRGNGFGLMQVDKRSHKPQGTWNGEVHITQGTTILINFIKTIQKKFPSWTKDQQLKGGISAYNAGAGNVRSYARM
+DIGTTHDDYANDVVARAQYYKQHGY
+;
+_struct_ref.pdbx_db_isoform            ? 
+# 
+_struct_ref_seq.align_id                      1 
+_struct_ref_seq.ref_id                        1 
+_struct_ref_seq.pdbx_PDB_id_code              154L 
+_struct_ref_seq.pdbx_strand_id                A 
+_struct_ref_seq.seq_align_beg                 1 
+_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
+_struct_ref_seq.seq_align_end                 185 
+_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
+_struct_ref_seq.pdbx_db_accession             P00718 
+_struct_ref_seq.db_align_beg                  1 
+_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
+_struct_ref_seq.db_align_end                  185 
+_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
+_struct_ref_seq.pdbx_auth_seq_align_beg       1 
+_struct_ref_seq.pdbx_auth_seq_align_end       185 
+# 
+loop_
+_chem_comp.id 
+_chem_comp.type 
+_chem_comp.mon_nstd_flag 
+_chem_comp.name 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula 
+_chem_comp.formula_weight 
+ALA 'L-peptide linking'          y ALANINE                                  ? 'C3 H7 N O2'     89.093  
+ARG 'L-peptide linking'          y ARGININE                                 ? 'C6 H15 N4 O2 1' 175.209 
+ASN 'L-peptide linking'          y ASPARAGINE                               ? 'C4 H8 N2 O3'    132.118 
+ASP 'L-peptide linking'          y 'ASPARTIC ACID'                          ? 'C4 H7 N O4'     133.103 
+CYS 'L-peptide linking'          y CYSTEINE                                 ? 'C3 H7 N O2 S'   121.158 
+GLN 'L-peptide linking'          y GLUTAMINE                                ? 'C5 H10 N2 O3'   146.144 
+GLU 'L-peptide linking'          y 'GLUTAMIC ACID'                          ? 'C5 H9 N O4'     147.129 
+GLY 'peptide linking'            y GLYCINE                                  ? 'C2 H5 N O2'     75.067  
+HIS 'L-peptide linking'          y HISTIDINE                                ? 'C6 H10 N3 O2 1' 156.162 
+HOH non-polymer                  . WATER                                    ? 'H2 O'           18.015  
+ILE 'L-peptide linking'          y ISOLEUCINE                               ? 'C6 H13 N O2'    131.173 
+LEU 'L-peptide linking'          y LEUCINE                                  ? 'C6 H13 N O2'    131.173 
+LYS 'L-peptide linking'          y LYSINE                                   ? 'C6 H15 N2 O2 1' 147.195 
+MET 'L-peptide linking'          y METHIONINE                               ? 'C5 H11 N O2 S'  149.211 
+NAG 'D-saccharide, beta linking' . 2-acetamido-2-deoxy-beta-D-glucopyranose ? 'C8 H15 N O6'    221.208 
+PHE 'L-peptide linking'          y PHENYLALANINE                            ? 'C9 H11 N O2'    165.189 
+PRO 'L-peptide linking'          y PROLINE                                  ? 'C5 H9 N O2'     115.130 
+SER 'L-peptide linking'          y SERINE                                   ? 'C3 H7 N O3'     105.093 
+THR 'L-peptide linking'          y THREONINE                                ? 'C4 H9 N O3'     119.119 
+TRP 'L-peptide linking'          y TRYPTOPHAN                               ? 'C11 H12 N2 O2'  204.225 
+TYR 'L-peptide linking'          y TYROSINE                                 ? 'C9 H11 N O3'    181.189 
+VAL 'L-peptide linking'          y VALINE                                   ? 'C5 H11 N O2'    117.146 
+# 
+_exptl.entry_id          154L 
+_exptl.method            'X-RAY DIFFRACTION' 
+_exptl.crystals_number   ? 
+# 
+_exptl_crystal.id                    1 
+_exptl_crystal.density_meas          ? 
+_exptl_crystal.density_Matthews      2.44 
+_exptl_crystal.density_percent_sol   49.67 
+_exptl_crystal.description           ? 
+# 
+_diffrn.id                     1 
+_diffrn.ambient_temp           ? 
+_diffrn.ambient_temp_details   ? 
+_diffrn.crystal_id             1 
+# 
+_diffrn_radiation.diffrn_id                        1 
+_diffrn_radiation.wavelength_id                    1 
+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   ? 
+_diffrn_radiation.monochromator                    ? 
+_diffrn_radiation.pdbx_diffrn_protocol             ? 
+_diffrn_radiation.pdbx_scattering_type             x-ray 
+# 
+_diffrn_radiation_wavelength.id           1 
+_diffrn_radiation_wavelength.wavelength   . 
+_diffrn_radiation_wavelength.wt           1.0 
+# 
+_refine.entry_id                                 154L 
+_refine.ls_number_reflns_obs                     21303 
+_refine.ls_number_reflns_all                     ? 
+_refine.pdbx_ls_sigma_I                          ? 
+_refine.pdbx_ls_sigma_F                          0.0 
+_refine.pdbx_data_cutoff_high_absF               ? 
+_refine.pdbx_data_cutoff_low_absF                ? 
+_refine.pdbx_data_cutoff_high_rms_absF           ? 
+_refine.ls_d_res_low                             6. 
+_refine.ls_d_res_high                            1.6 
+_refine.ls_percent_reflns_obs                    ? 
+_refine.ls_R_factor_obs                          0.159 
+_refine.ls_R_factor_all                          ? 
+_refine.ls_R_factor_R_work                       ? 
+_refine.ls_R_factor_R_free                       ? 
+_refine.ls_R_factor_R_free_error                 ? 
+_refine.ls_R_factor_R_free_error_details         ? 
+_refine.ls_percent_reflns_R_free                 ? 
+_refine.ls_number_reflns_R_free                  ? 
+_refine.ls_number_parameters                     ? 
+_refine.ls_number_restraints                     ? 
+_refine.occupancy_min                            ? 
+_refine.occupancy_max                            ? 
+_refine.B_iso_mean                               ? 
+_refine.aniso_B[1][1]                            ? 
+_refine.aniso_B[2][2]                            ? 
+_refine.aniso_B[3][3]                            ? 
+_refine.aniso_B[1][2]                            ? 
+_refine.aniso_B[1][3]                            ? 
+_refine.aniso_B[2][3]                            ? 
+_refine.solvent_model_details                    ? 
+_refine.solvent_model_param_ksol                 ? 
+_refine.solvent_model_param_bsol                 ? 
+_refine.pdbx_ls_cross_valid_method               ? 
+_refine.details                                  ? 
+_refine.pdbx_starting_model                      ? 
+_refine.pdbx_method_to_determine_struct          ? 
+_refine.pdbx_isotropic_thermal_model             ? 
+_refine.pdbx_stereochemistry_target_values       ? 
+_refine.pdbx_stereochem_target_val_spec_case     ? 
+_refine.pdbx_R_Free_selection_details            ? 
+_refine.pdbx_overall_ESU_R                       ? 
+_refine.pdbx_overall_ESU_R_Free                  ? 
+_refine.overall_SU_ML                            ? 
+_refine.overall_SU_B                             ? 
+_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
+_refine.pdbx_diffrn_id                           1 
+_refine.pdbx_TLS_residual_ADP_flag               ? 
+_refine.correlation_coeff_Fo_to_Fc               ? 
+_refine.correlation_coeff_Fo_to_Fc_free          ? 
+_refine.pdbx_solvent_vdw_probe_radii             ? 
+_refine.pdbx_solvent_ion_probe_radii             ? 
+_refine.pdbx_solvent_shrinkage_radii             ? 
+_refine.pdbx_overall_phase_error                 ? 
+_refine.overall_SU_R_Cruickshank_DPI             ? 
+_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
+_refine.pdbx_overall_SU_R_Blow_DPI               ? 
+_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
+# 
+_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
+_refine_hist.cycle_id                         LAST 
+_refine_hist.pdbx_number_atoms_protein        1432 
+_refine_hist.pdbx_number_atoms_nucleic_acid   0 
+_refine_hist.pdbx_number_atoms_ligand         43 
+_refine_hist.number_atoms_solvent             164 
+_refine_hist.number_atoms_total               1639 
+_refine_hist.d_res_high                       1.6 
+_refine_hist.d_res_low                        6. 
+# 
+loop_
+_refine_ls_restr.type 
+_refine_ls_restr.dev_ideal 
+_refine_ls_restr.dev_ideal_target 
+_refine_ls_restr.weight 
+_refine_ls_restr.number 
+_refine_ls_restr.pdbx_refine_id 
+_refine_ls_restr.pdbx_restraint_function 
+t_bond_d           0.017 ? ? ? 'X-RAY DIFFRACTION' ? 
+t_angle_deg        2.5   ? ? ? 'X-RAY DIFFRACTION' ? 
+t_dihedral_angle_d ?     ? ? ? 'X-RAY DIFFRACTION' ? 
+t_incorr_chiral_ct ?     ? ? ? 'X-RAY DIFFRACTION' ? 
+t_pseud_angle      ?     ? ? ? 'X-RAY DIFFRACTION' ? 
+t_trig_c_planes    ?     ? ? ? 'X-RAY DIFFRACTION' ? 
+t_gen_planes       ?     ? ? ? 'X-RAY DIFFRACTION' ? 
+t_it               ?     ? ? ? 'X-RAY DIFFRACTION' ? 
+t_nbd              ?     ? ? ? 'X-RAY DIFFRACTION' ? 
+# 
+_struct.entry_id                  154L 
+_struct.title                     
+;THE REFINED STRUCTURES OF GOOSE LYSOZYME AND ITS COMPLEX WITH A BOUND TRISACCHARIDE SHOW THAT THE "GOOSE-TYPE LYSOZYMES LACK A CATALYTIC ASPARTATE
+;
+_struct.pdbx_descriptor           'LYSOZYME (E.C.3.2.1.17)' 
+_struct.pdbx_model_details        ? 
+_struct.pdbx_CASP_flag            ? 
+_struct.pdbx_model_type_details   ? 
+# 
+_struct_keywords.entry_id        154L 
+_struct_keywords.pdbx_keywords   'HYDROLASE(O-GLYCOSYL)' 
+_struct_keywords.text            'HYDROLASE(O-GLYCOSYL)' 
+# 
+loop_
+_struct_asym.id 
+_struct_asym.pdbx_blank_PDB_chainid_flag 
+_struct_asym.pdbx_modified 
+_struct_asym.entity_id 
+_struct_asym.details 
+A N N 1 ? 
+B N N 2 ? 
+C N N 3 ? 
+# 
+_struct_biol.id   1 
+# 
+loop_
+_struct_conf.conf_type_id 
+_struct_conf.id 
+_struct_conf.pdbx_PDB_helix_id 
+_struct_conf.beg_label_comp_id 
+_struct_conf.beg_label_asym_id 
+_struct_conf.beg_label_seq_id 
+_struct_conf.pdbx_beg_PDB_ins_code 
+_struct_conf.end_label_comp_id 
+_struct_conf.end_label_asym_id 
+_struct_conf.end_label_seq_id 
+_struct_conf.pdbx_end_PDB_ins_code 
+_struct_conf.beg_auth_comp_id 
+_struct_conf.beg_auth_asym_id 
+_struct_conf.beg_auth_seq_id 
+_struct_conf.end_auth_comp_id 
+_struct_conf.end_auth_asym_id 
+_struct_conf.end_auth_seq_id 
+_struct_conf.pdbx_PDB_helix_class 
+_struct_conf.details 
+_struct_conf.pdbx_PDB_helix_length 
+HELX_P HELX_P1  1  ASN A 7   ? ILE A 11  ? ASN A 7   ILE A 11  5 ? 5  
+HELX_P HELX_P2  2  SER A 17  ? LYS A 22  ? SER A 17  LYS A 22  1 ? 6  
+HELX_P HELX_P3  3  GLY A 30  ? ASP A 41  ? GLY A 30  ASP A 41  1 ? 12 
+HELX_P HELX_P4  4  ASP A 41  ? ARG A 47  ? ASP A 41  ARG A 47  1 ? 7  
+HELX_P HELX_P5  5  TYR A 48  ? CYS A 60  ? TYR A 48  CYS A 60  1 ? 13 
+HELX_P HELX_P6  6  GLU A 62  ? HIS A 75  ? GLU A 62  HIS A 75  1 ? 14 
+HELX_P HELX_P7  7  ALA A 76  ? LYS A 78  ? ALA A 76  LYS A 78  5 ? 3  
+HELX_P HELX_P8  8  GLY A 109 ? PHE A 131 ? GLY A 109 PHE A 131 1 ? 23 
+HELX_P HELX_P9  9  THR A 135 ? GLY A 150 ? THR A 135 GLY A 150 1 ? 16 
+HELX_P HELX_P10 10 ALA A 151 ? VAL A 154 ? ALA A 151 VAL A 154 5 ? 4  
+HELX_P HELX_P11 11 THR A 164 ? ASP A 167 ? THR A 164 ASP A 167 5 ? 4  
+HELX_P HELX_P12 12 ASP A 168 ? HIS A 183 ? ASP A 168 HIS A 183 1 ? 16 
+# 
+_struct_conf_type.id          HELX_P 
+_struct_conf_type.criteria    ? 
+_struct_conf_type.reference   ? 
+# 
+loop_
+_struct_conn.id 
+_struct_conn.conn_type_id 
+_struct_conn.pdbx_leaving_atom_flag 
+_struct_conn.pdbx_PDB_id 
+_struct_conn.ptnr1_label_asym_id 
+_struct_conn.ptnr1_label_comp_id 
+_struct_conn.ptnr1_label_seq_id 
+_struct_conn.ptnr1_label_atom_id 
+_struct_conn.pdbx_ptnr1_label_alt_id 
+_struct_conn.pdbx_ptnr1_PDB_ins_code 
+_struct_conn.pdbx_ptnr1_standard_comp_id 
+_struct_conn.ptnr1_symmetry 
+_struct_conn.ptnr2_label_asym_id 
+_struct_conn.ptnr2_label_comp_id 
+_struct_conn.ptnr2_label_seq_id 
+_struct_conn.ptnr2_label_atom_id 
+_struct_conn.pdbx_ptnr2_label_alt_id 
+_struct_conn.pdbx_ptnr2_PDB_ins_code 
+_struct_conn.ptnr1_auth_asym_id 
+_struct_conn.ptnr1_auth_comp_id 
+_struct_conn.ptnr1_auth_seq_id 
+_struct_conn.ptnr2_auth_asym_id 
+_struct_conn.ptnr2_auth_comp_id 
+_struct_conn.ptnr2_auth_seq_id 
+_struct_conn.ptnr2_symmetry 
+_struct_conn.pdbx_ptnr3_label_atom_id 
+_struct_conn.pdbx_ptnr3_label_seq_id 
+_struct_conn.pdbx_ptnr3_label_comp_id 
+_struct_conn.pdbx_ptnr3_label_asym_id 
+_struct_conn.pdbx_ptnr3_label_alt_id 
+_struct_conn.pdbx_ptnr3_PDB_ins_code 
+_struct_conn.details 
+_struct_conn.pdbx_dist_value 
+_struct_conn.pdbx_value_order 
+_struct_conn.pdbx_role 
+disulf1 disulf ?    ? A CYS 4  SG ? ? ? 1_555 A CYS 60 SG ? ? A CYS 4  A CYS 60 1_555 ? ? ? ? ? ? ? 2.061 ? ? 
+disulf2 disulf ?    ? A CYS 18 SG ? ? ? 1_555 A CYS 29 SG ? ? A CYS 18 A CYS 29 1_555 ? ? ? ? ? ? ? 2.060 ? ? 
+covale1 covale both ? B NAG .  O4 ? ? ? 1_555 B NAG .  C1 ? ? B NAG 1  B NAG 2  1_555 ? ? ? ? ? ? ? 1.414 ? ? 
+covale2 covale both ? B NAG .  O4 ? ? ? 1_555 B NAG .  C1 ? ? B NAG 2  B NAG 3  1_555 ? ? ? ? ? ? ? 1.397 ? ? 
+# 
+loop_
+_struct_conn_type.id 
+_struct_conn_type.criteria 
+_struct_conn_type.reference 
+disulf ? ? 
+covale ? ? 
+# 
+_struct_sheet.id               A 
+_struct_sheet.type             ? 
+_struct_sheet.number_strands   2 
+_struct_sheet.details          ? 
+# 
+_struct_sheet_order.sheet_id     A 
+_struct_sheet_order.range_id_1   1 
+_struct_sheet_order.range_id_2   2 
+_struct_sheet_order.offset       ? 
+_struct_sheet_order.sense        anti-parallel 
+# 
+loop_
+_struct_sheet_range.sheet_id 
+_struct_sheet_range.id 
+_struct_sheet_range.beg_label_comp_id 
+_struct_sheet_range.beg_label_asym_id 
+_struct_sheet_range.beg_label_seq_id 
+_struct_sheet_range.pdbx_beg_PDB_ins_code 
+_struct_sheet_range.end_label_comp_id 
+_struct_sheet_range.end_label_asym_id 
+_struct_sheet_range.end_label_seq_id 
+_struct_sheet_range.pdbx_end_PDB_ins_code 
+_struct_sheet_range.beg_auth_comp_id 
+_struct_sheet_range.beg_auth_asym_id 
+_struct_sheet_range.beg_auth_seq_id 
+_struct_sheet_range.end_auth_comp_id 
+_struct_sheet_range.end_auth_asym_id 
+_struct_sheet_range.end_auth_seq_id 
+A 1 GLY A 90 ? PHE A 91 ? GLY A 90 PHE A 91 
+A 2 VAL A 96 ? ASP A 97 ? VAL A 96 ASP A 97 
+# 
+_pdbx_struct_sheet_hbond.sheet_id                A 
+_pdbx_struct_sheet_hbond.range_id_1              1 
+_pdbx_struct_sheet_hbond.range_id_2              2 
+_pdbx_struct_sheet_hbond.range_1_label_atom_id   N 
+_pdbx_struct_sheet_hbond.range_1_label_comp_id   PHE 
+_pdbx_struct_sheet_hbond.range_1_label_asym_id   A 
+_pdbx_struct_sheet_hbond.range_1_label_seq_id    91 
+_pdbx_struct_sheet_hbond.range_1_PDB_ins_code    ? 
+_pdbx_struct_sheet_hbond.range_1_auth_atom_id    N 
+_pdbx_struct_sheet_hbond.range_1_auth_comp_id    PHE 
+_pdbx_struct_sheet_hbond.range_1_auth_asym_id    A 
+_pdbx_struct_sheet_hbond.range_1_auth_seq_id     91 
+_pdbx_struct_sheet_hbond.range_2_label_atom_id   O 
+_pdbx_struct_sheet_hbond.range_2_label_comp_id   VAL 
+_pdbx_struct_sheet_hbond.range_2_label_asym_id   A 
+_pdbx_struct_sheet_hbond.range_2_label_seq_id    96 
+_pdbx_struct_sheet_hbond.range_2_PDB_ins_code    ? 
+_pdbx_struct_sheet_hbond.range_2_auth_atom_id    O 
+_pdbx_struct_sheet_hbond.range_2_auth_comp_id    VAL 
+_pdbx_struct_sheet_hbond.range_2_auth_asym_id    A 
+_pdbx_struct_sheet_hbond.range_2_auth_seq_id     96 
+# 
+_database_PDB_matrix.entry_id          154L 
+_database_PDB_matrix.origx[1][1]       1.000000 
+_database_PDB_matrix.origx[1][2]       0.000000 
+_database_PDB_matrix.origx[1][3]       0.000000 
+_database_PDB_matrix.origx[2][1]       0.000000 
+_database_PDB_matrix.origx[2][2]       1.000000 
+_database_PDB_matrix.origx[2][3]       0.000000 
+_database_PDB_matrix.origx[3][1]       0.000000 
+_database_PDB_matrix.origx[3][2]       0.000000 
+_database_PDB_matrix.origx[3][3]       1.000000 
+_database_PDB_matrix.origx_vector[1]   0.00000 
+_database_PDB_matrix.origx_vector[2]   0.00000 
+_database_PDB_matrix.origx_vector[3]   0.00000 
+# 
+_atom_sites.entry_id                    154L 
+_atom_sites.fract_transf_matrix[1][1]   0.026110 
+_atom_sites.fract_transf_matrix[1][2]   0.000000 
+_atom_sites.fract_transf_matrix[1][3]   0.013304 
+_atom_sites.fract_transf_matrix[2][1]   0.000000 
+_atom_sites.fract_transf_matrix[2][2]   0.015291 
+_atom_sites.fract_transf_matrix[2][3]   0.000000 
+_atom_sites.fract_transf_matrix[3][1]   0.000000 
+_atom_sites.fract_transf_matrix[3][2]   0.000000 
+_atom_sites.fract_transf_matrix[3][3]   0.025108 
+_atom_sites.fract_transf_vector[1]      0.00000 
+_atom_sites.fract_transf_vector[2]      0.00000 
+_atom_sites.fract_transf_vector[3]      0.00000 
+# 
+loop_
+_atom_type.symbol 
+C 
+N 
+O 
+S 
+# 
+loop_
+_atom_site.group_PDB 
+_atom_site.id 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.occupancy 
+_atom_site.B_iso_or_equiv 
+_atom_site.pdbx_formal_charge 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.pdbx_PDB_model_num 
+ATOM   1    N N   . ARG A 1 1   ? 5.498   34.119 50.202 1.00 43.26 ? 1   ARG A N   1 
+ATOM   2    C CA  . ARG A 1 1   ? 5.514   32.689 49.932 1.00 52.90 ? 1   ARG A CA  1 
+ATOM   3    C C   . ARG A 1 1   ? 5.531   32.439 48.444 1.00 17.97 ? 1   ARG A C   1 
+ATOM   4    O O   . ARG A 1 1   ? 6.520   31.946 47.899 1.00 30.41 ? 1   ARG A O   1 
+ATOM   5    C CB  . ARG A 1 1   ? 4.211   32.249 50.534 1.00 40.09 ? 1   ARG A CB  1 
+ATOM   6    C CG  . ARG A 1 1   ? 3.704   33.534 51.186 1.00 57.67 ? 1   ARG A CG  1 
+ATOM   7    C CD  . ARG A 1 1   ? 2.194   33.763 51.157 1.00 68.15 ? 1   ARG A CD  1 
+ATOM   8    N NE  . ARG A 1 1   ? 1.767   34.231 49.857 1.00 62.94 ? 1   ARG A NE  1 
+ATOM   9    C CZ  . ARG A 1 1   ? 1.469   33.381 48.900 1.00 33.44 ? 1   ARG A CZ  1 
+ATOM   10   N NH1 . ARG A 1 1   ? 1.537   32.065 49.091 1.00 51.73 ? 1   ARG A NH1 1 
+ATOM   11   N NH2 . ARG A 1 1   ? 1.066   33.851 47.732 1.00 59.40 ? 1   ARG A NH2 1 
+ATOM   12   N N   . THR A 1 2   ? 4.442   32.786 47.814 1.00 18.89 ? 2   THR A N   1 
+ATOM   13   C CA  . THR A 1 2   ? 4.431   32.585 46.395 1.00 19.52 ? 2   THR A CA  1 
+ATOM   14   C C   . THR A 1 2   ? 3.987   33.820 45.714 1.00 23.09 ? 2   THR A C   1 
+ATOM   15   O O   . THR A 1 2   ? 3.848   33.831 44.486 1.00 22.35 ? 2   THR A O   1 
+ATOM   16   C CB  . THR A 1 2   ? 3.592   31.412 45.887 1.00 13.67 ? 2   THR A CB  1 
+ATOM   17   O OG1 . THR A 1 2   ? 2.222   31.540 46.162 1.00 26.79 ? 2   THR A OG1 1 
+ATOM   18   C CG2 . THR A 1 2   ? 4.132   30.087 46.352 1.00 24.23 ? 2   THR A CG2 1 
+ATOM   19   N N   . ASP A 1 3   ? 3.754   34.870 46.484 1.00 30.84 ? 3   ASP A N   1 
+ATOM   20   C CA  . ASP A 1 3   ? 3.231   36.074 45.865 1.00 29.67 ? 3   ASP A CA  1 
+ATOM   21   C C   . ASP A 1 3   ? 4.162   37.228 45.616 1.00 21.76 ? 3   ASP A C   1 
+ATOM   22   O O   . ASP A 1 3   ? 3.633   38.311 45.360 1.00 31.83 ? 3   ASP A O   1 
+ATOM   23   C CB  . ASP A 1 3   ? 2.143   36.646 46.808 1.00 28.21 ? 3   ASP A CB  1 
+ATOM   24   C CG  . ASP A 1 3   ? 2.762   36.842 48.152 1.00 30.08 ? 3   ASP A CG  1 
+ATOM   25   O OD1 . ASP A 1 3   ? 3.969   36.935 48.359 1.00 47.64 ? 3   ASP A OD1 1 
+ATOM   26   O OD2 . ASP A 1 3   ? 1.872   36.787 49.100 1.00 61.72 ? 3   ASP A OD2 1 
+ATOM   27   N N   . CYS A 1 4   ? 5.481   37.041 45.705 1.00 15.59 ? 4   CYS A N   1 
+ATOM   28   C CA  . CYS A 1 4   ? 6.403   38.128 45.555 1.00 16.73 ? 4   CYS A CA  1 
+ATOM   29   C C   . CYS A 1 4   ? 6.363   38.873 44.274 1.00 21.59 ? 4   CYS A C   1 
+ATOM   30   O O   . CYS A 1 4   ? 6.708   40.051 44.202 1.00 24.56 ? 4   CYS A O   1 
+ATOM   31   C CB  . CYS A 1 4   ? 7.852   37.715 45.744 1.00 17.07 ? 4   CYS A CB  1 
+ATOM   32   S SG  . CYS A 1 4   ? 8.151   37.000 47.346 1.00 23.86 ? 4   CYS A SG  1 
+ATOM   33   N N   . TYR A 1 5   ? 5.977   38.183 43.253 1.00 17.51 ? 5   TYR A N   1 
+ATOM   34   C CA  . TYR A 1 5   ? 5.982   38.838 41.992 1.00 16.42 ? 5   TYR A CA  1 
+ATOM   35   C C   . TYR A 1 5   ? 4.633   39.102 41.408 1.00 19.68 ? 5   TYR A C   1 
+ATOM   36   O O   . TYR A 1 5   ? 4.606   39.451 40.245 1.00 24.21 ? 5   TYR A O   1 
+ATOM   37   C CB  . TYR A 1 5   ? 6.922   38.078 41.002 1.00 21.72 ? 5   TYR A CB  1 
+ATOM   38   C CG  . TYR A 1 5   ? 8.328   37.927 41.542 1.00 14.31 ? 5   TYR A CG  1 
+ATOM   39   C CD1 . TYR A 1 5   ? 9.230   38.977 41.414 1.00 26.05 ? 5   TYR A CD1 1 
+ATOM   40   C CD2 . TYR A 1 5   ? 8.732   36.770 42.190 1.00 19.47 ? 5   TYR A CD2 1 
+ATOM   41   C CE1 . TYR A 1 5   ? 10.509  38.868 41.918 1.00 25.37 ? 5   TYR A CE1 1 
+ATOM   42   C CE2 . TYR A 1 5   ? 9.992   36.641 42.733 1.00 17.06 ? 5   TYR A CE2 1 
+ATOM   43   C CZ  . TYR A 1 5   ? 10.879  37.701 42.566 1.00 27.25 ? 5   TYR A CZ  1 
+ATOM   44   O OH  . TYR A 1 5   ? 12.147  37.609 43.068 1.00 29.15 ? 5   TYR A OH  1 
+ATOM   45   N N   . GLY A 1 6   ? 3.536   38.975 42.151 1.00 18.10 ? 6   GLY A N   1 
+ATOM   46   C CA  . GLY A 1 6   ? 2.246   39.233 41.544 1.00 17.86 ? 6   GLY A CA  1 
+ATOM   47   C C   . GLY A 1 6   ? 1.283   38.057 41.612 1.00 16.76 ? 6   GLY A C   1 
+ATOM   48   O O   . GLY A 1 6   ? 1.665   37.004 42.095 1.00 21.23 ? 6   GLY A O   1 
+ATOM   49   N N   . ASN A 1 7   ? 0.066   38.246 41.128 1.00 18.34 ? 7   ASN A N   1 
+ATOM   50   C CA  . ASN A 1 7   ? -1.004  37.265 41.133 1.00 17.57 ? 7   ASN A CA  1 
+ATOM   51   C C   . ASN A 1 7   ? -1.636  37.114 39.810 1.00 12.07 ? 7   ASN A C   1 
+ATOM   52   O O   . ASN A 1 7   ? -2.285  37.985 39.266 1.00 17.33 ? 7   ASN A O   1 
+ATOM   53   C CB  . ASN A 1 7   ? -2.154  37.581 42.128 1.00 23.09 ? 7   ASN A CB  1 
+ATOM   54   C CG  . ASN A 1 7   ? -3.202  36.462 42.289 1.00 39.57 ? 7   ASN A CG  1 
+ATOM   55   O OD1 . ASN A 1 7   ? -3.680  35.754 41.381 1.00 33.84 ? 7   ASN A OD1 1 
+ATOM   56   N ND2 . ASN A 1 7   ? -3.575  36.302 43.536 1.00 55.79 ? 7   ASN A ND2 1 
+ATOM   57   N N   . VAL A 1 8   ? -1.478  35.903 39.305 1.00 13.00 ? 8   VAL A N   1 
+ATOM   58   C CA  . VAL A 1 8   ? -1.927  35.598 38.013 1.00 12.76 ? 8   VAL A CA  1 
+ATOM   59   C C   . VAL A 1 8   ? -3.387  35.775 37.800 1.00 19.16 ? 8   VAL A C   1 
+ATOM   60   O O   . VAL A 1 8   ? -3.853  36.014 36.690 1.00 18.23 ? 8   VAL A O   1 
+ATOM   61   C CB  . VAL A 1 8   ? -1.318  34.253 37.685 1.00 21.17 ? 8   VAL A CB  1 
+ATOM   62   C CG1 . VAL A 1 8   ? -2.091  33.051 38.175 1.00 22.87 ? 8   VAL A CG1 1 
+ATOM   63   C CG2 . VAL A 1 8   ? -0.981  34.154 36.251 1.00 21.63 ? 8   VAL A CG2 1 
+ATOM   64   N N   . ASN A 1 9   ? -4.152  35.653 38.891 1.00 16.30 ? 9   ASN A N   1 
+ATOM   65   C CA  . ASN A 1 9   ? -5.587  35.800 38.776 1.00 16.23 ? 9   ASN A CA  1 
+ATOM   66   C C   . ASN A 1 9   ? -6.005  37.242 38.485 1.00 17.26 ? 9   ASN A C   1 
+ATOM   67   O O   . ASN A 1 9   ? -7.091  37.499 37.955 1.00 27.86 ? 9   ASN A O   1 
+ATOM   68   C CB  . ASN A 1 9   ? -6.245  35.273 40.070 1.00 19.64 ? 9   ASN A CB  1 
+ATOM   69   C CG  . ASN A 1 9   ? -6.451  33.758 40.042 1.00 22.37 ? 9   ASN A CG  1 
+ATOM   70   O OD1 . ASN A 1 9   ? -6.443  33.082 41.064 1.00 48.73 ? 9   ASN A OD1 1 
+ATOM   71   N ND2 . ASN A 1 9   ? -6.647  33.196 38.873 1.00 26.02 ? 9   ASN A ND2 1 
+ATOM   72   N N   . ARG A 1 10  ? -5.111  38.152 38.846 1.00 17.87 ? 10  ARG A N   1 
+ATOM   73   C CA  . ARG A 1 10  ? -5.324  39.567 38.648 1.00 13.64 ? 10  ARG A CA  1 
+ATOM   74   C C   . ARG A 1 10  ? -4.906  40.068 37.304 1.00 26.85 ? 10  ARG A C   1 
+ATOM   75   O O   . ARG A 1 10  ? -5.137  41.215 36.956 1.00 25.92 ? 10  ARG A O   1 
+ATOM   76   C CB  . ARG A 1 10  ? -4.787  40.439 39.737 1.00 16.02 ? 10  ARG A CB  1 
+ATOM   77   C CG  . ARG A 1 10  ? -5.464  40.042 41.039 1.00 31.35 ? 10  ARG A CG  1 
+ATOM   78   C CD  . ARG A 1 10  ? -5.158  41.033 42.141 1.00 37.43 ? 10  ARG A CD  1 
+ATOM   79   N NE  . ARG A 1 10  ? -3.726  41.252 42.294 1.00 40.63 ? 10  ARG A NE  1 
+ATOM   80   C CZ  . ARG A 1 10  ? -3.014  40.723 43.281 1.00 46.40 ? 10  ARG A CZ  1 
+ATOM   81   N NH1 . ARG A 1 10  ? -3.639  39.951 44.201 1.00 44.83 ? 10  ARG A NH1 1 
+ATOM   82   N NH2 . ARG A 1 10  ? -1.665  40.942 43.339 1.00 38.21 ? 10  ARG A NH2 1 
+ATOM   83   N N   . ILE A 1 11  ? -4.287  39.226 36.511 1.00 17.82 ? 11  ILE A N   1 
+ATOM   84   C CA  . ILE A 1 11  ? -3.844  39.641 35.167 1.00 12.40 ? 11  ILE A CA  1 
+ATOM   85   C C   . ILE A 1 11  ? -4.897  39.518 34.101 1.00 13.40 ? 11  ILE A C   1 
+ATOM   86   O O   . ILE A 1 11  ? -5.590  38.502 33.906 1.00 14.94 ? 11  ILE A O   1 
+ATOM   87   C CB  . ILE A 1 11  ? -2.539  38.928 34.750 1.00 14.13 ? 11  ILE A CB  1 
+ATOM   88   C CG1 . ILE A 1 11  ? -1.491  39.094 35.821 1.00 13.42 ? 11  ILE A CG1 1 
+ATOM   89   C CG2 . ILE A 1 11  ? -2.052  39.349 33.389 1.00 13.19 ? 11  ILE A CG2 1 
+ATOM   90   C CD1 . ILE A 1 11  ? -0.165  38.319 35.632 1.00 13.68 ? 11  ILE A CD1 1 
+ATOM   91   N N   . ASP A 1 12  ? -5.028  40.579 33.342 1.00 11.36 ? 12  ASP A N   1 
+ATOM   92   C CA  . ASP A 1 12  ? -5.922  40.512 32.259 1.00 11.84 ? 12  ASP A CA  1 
+ATOM   93   C C   . ASP A 1 12  ? -5.249  39.689 31.168 1.00 15.79 ? 12  ASP A C   1 
+ATOM   94   O O   . ASP A 1 12  ? -4.056  39.761 30.920 1.00 21.03 ? 12  ASP A O   1 
+ATOM   95   C CB  . ASP A 1 12  ? -6.210  41.927 31.736 1.00 16.29 ? 12  ASP A CB  1 
+ATOM   96   C CG  . ASP A 1 12  ? -4.921  42.649 31.409 1.00 41.63 ? 12  ASP A CG  1 
+ATOM   97   O OD1 . ASP A 1 12  ? -4.192  43.005 32.424 1.00 38.98 ? 12  ASP A OD1 1 
+ATOM   98   O OD2 . ASP A 1 12  ? -4.564  42.859 30.279 1.00 45.60 ? 12  ASP A OD2 1 
+ATOM   99   N N   . THR A 1 13  ? -6.019  38.887 30.477 1.00 15.28 ? 13  THR A N   1 
+ATOM   100  C CA  . THR A 1 13  ? -5.553  38.030 29.392 1.00 9.40  ? 13  THR A CA  1 
+ATOM   101  C C   . THR A 1 13  ? -6.535  37.767 28.285 1.00 18.82 ? 13  THR A C   1 
+ATOM   102  O O   . THR A 1 13  ? -7.756  37.553 28.474 1.00 16.08 ? 13  THR A O   1 
+ATOM   103  C CB  . THR A 1 13  ? -5.055  36.696 29.962 1.00 11.14 ? 13  THR A CB  1 
+ATOM   104  O OG1 . THR A 1 13  ? -4.854  35.915 28.838 1.00 13.41 ? 13  THR A OG1 1 
+ATOM   105  C CG2 . THR A 1 13  ? -6.126  35.952 30.768 1.00 18.82 ? 13  THR A CG2 1 
+ATOM   106  N N   . THR A 1 14  ? -5.993  37.748 27.089 1.00 13.61 ? 14  THR A N   1 
+ATOM   107  C CA  . THR A 1 14  ? -6.776  37.450 25.933 1.00 10.53 ? 14  THR A CA  1 
+ATOM   108  C C   . THR A 1 14  ? -6.576  36.010 25.542 1.00 12.26 ? 14  THR A C   1 
+ATOM   109  O O   . THR A 1 14  ? -7.077  35.542 24.550 1.00 16.39 ? 14  THR A O   1 
+ATOM   110  C CB  . THR A 1 14  ? -6.438  38.364 24.744 1.00 16.34 ? 14  THR A CB  1 
+ATOM   111  O OG1 . THR A 1 14  ? -5.027  38.404 24.608 1.00 20.98 ? 14  THR A OG1 1 
+ATOM   112  C CG2 . THR A 1 14  ? -6.916  39.782 25.029 1.00 19.25 ? 14  THR A CG2 1 
+ATOM   113  N N   . GLY A 1 15  ? -5.797  35.324 26.279 1.00 10.24 ? 15  GLY A N   1 
+ATOM   114  C CA  . GLY A 1 15  ? -5.535  33.922 26.014 1.00 11.36 ? 15  GLY A CA  1 
+ATOM   115  C C   . GLY A 1 15  ? -4.768  33.604 24.740 1.00 17.50 ? 15  GLY A C   1 
+ATOM   116  O O   . GLY A 1 15  ? -4.103  34.451 24.121 1.00 14.49 ? 15  GLY A O   1 
+ATOM   117  N N   . ALA A 1 16  ? -4.924  32.350 24.344 1.00 13.05 ? 16  ALA A N   1 
+ATOM   118  C CA  . ALA A 1 16  ? -4.269  31.842 23.138 1.00 11.31 ? 16  ALA A CA  1 
+ATOM   119  C C   . ALA A 1 16  ? -4.705  32.481 21.870 1.00 18.48 ? 16  ALA A C   1 
+ATOM   120  O O   . ALA A 1 16  ? -5.909  32.665 21.660 1.00 19.72 ? 16  ALA A O   1 
+ATOM   121  C CB  . ALA A 1 16  ? -4.412  30.322 23.004 1.00 10.41 ? 16  ALA A CB  1 
+ATOM   122  N N   . SER A 1 17  ? -3.749  32.793 20.984 1.00 15.08 ? 17  SER A N   1 
+ATOM   123  C CA  . SER A 1 17  ? -4.130  33.294 19.705 1.00 14.95 ? 17  SER A CA  1 
+ATOM   124  C C   . SER A 1 17  ? -4.546  32.081 18.920 1.00 12.18 ? 17  SER A C   1 
+ATOM   125  O O   . SER A 1 17  ? -4.228  30.936 19.278 1.00 15.08 ? 17  SER A O   1 
+ATOM   126  C CB  . SER A 1 17  ? -2.963  34.004 18.978 1.00 19.34 ? 17  SER A CB  1 
+ATOM   127  O OG  . SER A 1 17  ? -2.104  32.987 18.515 1.00 19.78 ? 17  SER A OG  1 
+ATOM   128  N N   . CYS A 1 18  ? -5.227  32.271 17.796 1.00 18.32 ? 18  CYS A N   1 
+ATOM   129  C CA  . CYS A 1 18  ? -5.614  31.151 16.952 1.00 15.17 ? 18  CYS A CA  1 
+ATOM   130  C C   . CYS A 1 18  ? -4.390  30.389 16.476 1.00 13.80 ? 18  CYS A C   1 
+ATOM   131  O O   . CYS A 1 18  ? -4.464  29.163 16.235 1.00 18.10 ? 18  CYS A O   1 
+ATOM   132  C CB  . CYS A 1 18  ? -6.551  31.530 15.815 1.00 21.04 ? 18  CYS A CB  1 
+ATOM   133  S SG  . CYS A 1 18  ? -8.129  32.161 16.490 1.00 25.41 ? 18  CYS A SG  1 
+ATOM   134  N N   . LYS A 1 19  ? -3.262  31.133 16.400 1.00 20.31 ? 19  LYS A N   1 
+ATOM   135  C CA  . LYS A 1 19  ? -1.993  30.530 15.991 1.00 19.92 ? 19  LYS A CA  1 
+ATOM   136  C C   . LYS A 1 19  ? -1.532  29.489 16.964 1.00 19.78 ? 19  LYS A C   1 
+ATOM   137  O O   . LYS A 1 19  ? -0.816  28.569 16.604 1.00 18.86 ? 19  LYS A O   1 
+ATOM   138  C CB  . LYS A 1 19  ? -0.883  31.539 15.700 1.00 27.85 ? 19  LYS A CB  1 
+ATOM   139  C CG  . LYS A 1 19  ? -1.171  32.554 14.616 1.00 43.27 ? 19  LYS A CG  1 
+ATOM   140  C CD  . LYS A 1 19  ? -0.078  33.632 14.588 1.00 50.83 ? 19  LYS A CD  1 
+ATOM   141  C CE  . LYS A 1 19  ? -0.507  35.023 14.117 1.00 49.23 ? 19  LYS A CE  1 
+ATOM   142  N NZ  . LYS A 1 19  ? 0.358   36.174 14.491 1.00 39.78 ? 19  LYS A NZ  1 
+ATOM   143  N N   . THR A 1 20  ? -1.931  29.615 18.215 1.00 16.70 ? 20  THR A N   1 
+ATOM   144  C CA  . THR A 1 20  ? -1.544  28.607 19.111 1.00 9.82  ? 20  THR A CA  1 
+ATOM   145  C C   . THR A 1 20  ? -2.626  27.542 19.172 1.00 14.32 ? 20  THR A C   1 
+ATOM   146  O O   . THR A 1 20  ? -2.372  26.320 19.243 1.00 16.02 ? 20  THR A O   1 
+ATOM   147  C CB  . THR A 1 20  ? -1.395  29.244 20.471 1.00 15.87 ? 20  THR A CB  1 
+ATOM   148  O OG1 . THR A 1 20  ? -0.279  30.094 20.396 1.00 15.56 ? 20  THR A OG1 1 
+ATOM   149  C CG2 . THR A 1 20  ? -1.284  28.236 21.612 1.00 12.40 ? 20  THR A CG2 1 
+ATOM   150  N N   . ALA A 1 21  ? -3.888  28.004 19.168 1.00 16.97 ? 21  ALA A N   1 
+ATOM   151  C CA  . ALA A 1 21  ? -4.997  27.063 19.336 1.00 15.37 ? 21  ALA A CA  1 
+ATOM   152  C C   . ALA A 1 21  ? -5.228  26.032 18.306 1.00 15.80 ? 21  ALA A C   1 
+ATOM   153  O O   . ALA A 1 21  ? -5.457  24.861 18.580 1.00 19.43 ? 21  ALA A O   1 
+ATOM   154  C CB  . ALA A 1 21  ? -6.289  27.841 19.505 1.00 20.49 ? 21  ALA A CB  1 
+ATOM   155  N N   . LYS A 1 22  ? -5.213  26.499 17.100 1.00 18.34 ? 22  LYS A N   1 
+ATOM   156  C CA  . LYS A 1 22  ? -5.493  25.622 15.994 1.00 21.42 ? 22  LYS A CA  1 
+ATOM   157  C C   . LYS A 1 22  ? -4.679  24.382 15.827 1.00 22.32 ? 22  LYS A C   1 
+ATOM   158  O O   . LYS A 1 22  ? -5.283  23.312 15.643 1.00 24.13 ? 22  LYS A O   1 
+ATOM   159  C CB  . LYS A 1 22  ? -5.583  26.349 14.700 1.00 38.99 ? 22  LYS A CB  1 
+ATOM   160  C CG  . LYS A 1 22  ? -6.987  26.163 14.208 1.00 53.36 ? 22  LYS A CG  1 
+ATOM   161  C CD  . LYS A 1 22  ? -7.551  27.490 13.737 1.00 46.23 ? 22  LYS A CD  1 
+ATOM   162  C CE  . LYS A 1 22  ? -8.698  27.970 14.612 1.00 49.97 ? 22  LYS A CE  1 
+ATOM   163  N NZ  . LYS A 1 22  ? -9.306  29.201 14.104 1.00 49.60 ? 22  LYS A NZ  1 
+ATOM   164  N N   . PRO A 1 23  ? -3.349  24.576 15.854 1.00 19.34 ? 23  PRO A N   1 
+ATOM   165  C CA  . PRO A 1 23  ? -2.384  23.518 15.739 1.00 25.68 ? 23  PRO A CA  1 
+ATOM   166  C C   . PRO A 1 23  ? -2.608  22.527 16.832 1.00 25.93 ? 23  PRO A C   1 
+ATOM   167  O O   . PRO A 1 23  ? -2.295  21.347 16.652 1.00 30.25 ? 23  PRO A O   1 
+ATOM   168  C CB  . PRO A 1 23  ? -1.012  24.119 15.879 1.00 22.58 ? 23  PRO A CB  1 
+ATOM   169  C CG  . PRO A 1 23  ? -1.209  25.596 15.612 1.00 29.93 ? 23  PRO A CG  1 
+ATOM   170  C CD  . PRO A 1 23  ? -2.682  25.898 15.867 1.00 21.66 ? 23  PRO A CD  1 
+ATOM   171  N N   . GLU A 1 24  ? -3.171  23.001 17.958 1.00 25.61 ? 24  GLU A N   1 
+ATOM   172  C CA  . GLU A 1 24  ? -3.495  22.129 19.080 1.00 22.18 ? 24  GLU A CA  1 
+ATOM   173  C C   . GLU A 1 24  ? -4.786  21.377 18.863 1.00 21.67 ? 24  GLU A C   1 
+ATOM   174  O O   . GLU A 1 24  ? -5.241  20.537 19.618 1.00 28.06 ? 24  GLU A O   1 
+ATOM   175  C CB  . GLU A 1 24  ? -3.520  22.856 20.403 1.00 24.63 ? 24  GLU A CB  1 
+ATOM   176  C CG  . GLU A 1 24  ? -2.157  23.474 20.710 1.00 22.48 ? 24  GLU A CG  1 
+ATOM   177  C CD  . GLU A 1 24  ? -1.228  22.422 21.216 1.00 36.40 ? 24  GLU A CD  1 
+ATOM   178  O OE1 . GLU A 1 24  ? -1.607  21.279 21.409 1.00 35.54 ? 24  GLU A OE1 1 
+ATOM   179  O OE2 . GLU A 1 24  ? 0.021   22.838 21.352 1.00 25.03 ? 24  GLU A OE2 1 
+ATOM   180  N N   . GLY A 1 25  ? -5.366  21.659 17.745 1.00 18.83 ? 25  GLY A N   1 
+ATOM   181  C CA  . GLY A 1 25  ? -6.548  20.959 17.355 1.00 21.07 ? 25  GLY A CA  1 
+ATOM   182  C C   . GLY A 1 25  ? -7.878  21.539 17.757 1.00 51.70 ? 25  GLY A C   1 
+ATOM   183  O O   . GLY A 1 25  ? -8.875  20.823 17.664 1.00 29.07 ? 25  GLY A O   1 
+ATOM   184  N N   . LEU A 1 26  ? -7.898  22.795 18.193 1.00 23.84 ? 26  LEU A N   1 
+ATOM   185  C CA  . LEU A 1 26  ? -9.160  23.382 18.625 1.00 19.45 ? 26  LEU A CA  1 
+ATOM   186  C C   . LEU A 1 26  ? -9.692  24.241 17.554 1.00 25.19 ? 26  LEU A C   1 
+ATOM   187  O O   . LEU A 1 26  ? -8.970  24.759 16.697 1.00 30.72 ? 26  LEU A O   1 
+ATOM   188  C CB  . LEU A 1 26  ? -9.083  24.163 19.943 1.00 18.67 ? 26  LEU A CB  1 
+ATOM   189  C CG  . LEU A 1 26  ? -8.341  23.408 21.036 1.00 23.65 ? 26  LEU A CG  1 
+ATOM   190  C CD1 . LEU A 1 26  ? -8.019  24.321 22.191 1.00 29.25 ? 26  LEU A CD1 1 
+ATOM   191  C CD2 . LEU A 1 26  ? -9.200  22.276 21.570 1.00 23.43 ? 26  LEU A CD2 1 
+ATOM   192  N N   . SER A 1 27  ? -10.991 24.416 17.635 1.00 26.93 ? 27  SER A N   1 
+ATOM   193  C CA  . SER A 1 27  ? -11.652 25.246 16.668 1.00 32.97 ? 27  SER A CA  1 
+ATOM   194  C C   . SER A 1 27  ? -11.891 26.666 17.177 1.00 24.55 ? 27  SER A C   1 
+ATOM   195  O O   . SER A 1 27  ? -12.427 27.522 16.519 1.00 29.81 ? 27  SER A O   1 
+ATOM   196  C CB  . SER A 1 27  ? -12.980 24.605 16.220 1.00 43.48 ? 27  SER A CB  1 
+ATOM   197  O OG  . SER A 1 27  ? -13.867 24.287 17.321 1.00 43.15 ? 27  SER A OG  1 
+ATOM   198  N N   . TYR A 1 28  ? -11.558 26.961 18.373 1.00 17.47 ? 28  TYR A N   1 
+ATOM   199  C CA  . TYR A 1 28  ? -11.837 28.283 18.875 1.00 11.41 ? 28  TYR A CA  1 
+ATOM   200  C C   . TYR A 1 28  ? -10.519 28.677 19.528 1.00 17.40 ? 28  TYR A C   1 
+ATOM   201  O O   . TYR A 1 28  ? -9.632  27.842 19.696 1.00 15.50 ? 28  TYR A O   1 
+ATOM   202  C CB  . TYR A 1 28  ? -13.038 28.267 19.912 1.00 15.53 ? 28  TYR A CB  1 
+ATOM   203  C CG  . TYR A 1 28  ? -12.853 27.213 20.962 1.00 14.33 ? 28  TYR A CG  1 
+ATOM   204  C CD1 . TYR A 1 28  ? -13.076 25.855 20.723 1.00 13.76 ? 28  TYR A CD1 1 
+ATOM   205  C CD2 . TYR A 1 28  ? -12.348 27.526 22.206 1.00 11.77 ? 28  TYR A CD2 1 
+ATOM   206  C CE1 . TYR A 1 28  ? -12.799 24.869 21.657 1.00 15.21 ? 28  TYR A CE1 1 
+ATOM   207  C CE2 . TYR A 1 28  ? -12.065 26.570 23.178 1.00 13.77 ? 28  TYR A CE2 1 
+ATOM   208  C CZ  . TYR A 1 28  ? -12.326 25.236 22.895 1.00 13.96 ? 28  TYR A CZ  1 
+ATOM   209  O OH  . TYR A 1 28  ? -12.072 24.308 23.823 1.00 16.49 ? 28  TYR A OH  1 
+ATOM   210  N N   . CYS A 1 29  ? -10.413 29.960 19.871 1.00 14.51 ? 29  CYS A N   1 
+ATOM   211  C CA  . CYS A 1 29  ? -9.221  30.512 20.431 1.00 17.36 ? 29  CYS A CA  1 
+ATOM   212  C C   . CYS A 1 29  ? -9.516  31.246 21.727 1.00 20.80 ? 29  CYS A C   1 
+ATOM   213  O O   . CYS A 1 29  ? -10.581 31.137 22.282 1.00 22.59 ? 29  CYS A O   1 
+ATOM   214  C CB  . CYS A 1 29  ? -8.605  31.408 19.341 1.00 15.47 ? 29  CYS A CB  1 
+ATOM   215  S SG  . CYS A 1 29  ? -8.809  30.662 17.729 1.00 24.93 ? 29  CYS A SG  1 
+ATOM   216  N N   . GLY A 1 30  ? -8.584  31.982 22.249 1.00 13.50 ? 30  GLY A N   1 
+ATOM   217  C CA  . GLY A 1 30  ? -8.793  32.731 23.463 1.00 11.92 ? 30  GLY A CA  1 
+ATOM   218  C C   . GLY A 1 30  ? -8.595  32.015 24.752 1.00 11.00 ? 30  GLY A C   1 
+ATOM   219  O O   . GLY A 1 30  ? -8.003  30.953 24.829 1.00 13.70 ? 30  GLY A O   1 
+ATOM   220  N N   . VAL A 1 31  ? -9.103  32.647 25.808 1.00 13.63 ? 31  VAL A N   1 
+ATOM   221  C CA  . VAL A 1 31  ? -8.999  32.168 27.147 1.00 9.69  ? 31  VAL A CA  1 
+ATOM   222  C C   . VAL A 1 31  ? -9.460  30.739 27.343 1.00 11.39 ? 31  VAL A C   1 
+ATOM   223  O O   . VAL A 1 31  ? -8.808  29.946 28.007 1.00 10.28 ? 31  VAL A O   1 
+ATOM   224  C CB  . VAL A 1 31  ? -9.657  33.152 28.095 1.00 18.16 ? 31  VAL A CB  1 
+ATOM   225  C CG1 . VAL A 1 31  ? -9.503  32.599 29.471 1.00 11.85 ? 31  VAL A CG1 1 
+ATOM   226  C CG2 . VAL A 1 31  ? -8.887  34.472 28.070 1.00 18.57 ? 31  VAL A CG2 1 
+ATOM   227  N N   . SER A 1 32  ? -10.607 30.423 26.770 1.00 11.13 ? 32  SER A N   1 
+ATOM   228  C CA  . SER A 1 32  ? -11.139 29.095 26.950 1.00 9.85  ? 32  SER A CA  1 
+ATOM   229  C C   . SER A 1 32  ? -10.284 28.075 26.292 1.00 8.87  ? 32  SER A C   1 
+ATOM   230  O O   . SER A 1 32  ? -10.170 26.941 26.751 1.00 11.42 ? 32  SER A O   1 
+ATOM   231  C CB  . SER A 1 32  ? -12.619 28.961 26.606 1.00 13.93 ? 32  SER A CB  1 
+ATOM   232  O OG  . SER A 1 32  ? -12.856 29.325 25.274 1.00 17.71 ? 32  SER A OG  1 
+ATOM   233  N N   . ALA A 1 33  ? -9.684  28.453 25.164 1.00 13.56 ? 33  ALA A N   1 
+ATOM   234  C CA  . ALA A 1 33  ? -8.805  27.514 24.464 1.00 14.32 ? 33  ALA A CA  1 
+ATOM   235  C C   . ALA A 1 33  ? -7.570  27.200 25.284 1.00 8.68  ? 33  ALA A C   1 
+ATOM   236  O O   . ALA A 1 33  ? -7.156  26.030 25.458 1.00 10.71 ? 33  ALA A O   1 
+ATOM   237  C CB  . ALA A 1 33  ? -8.475  28.083 23.101 1.00 14.47 ? 33  ALA A CB  1 
+ATOM   238  N N   . SER A 1 34  ? -6.993  28.247 25.859 1.00 12.95 ? 34  SER A N   1 
+ATOM   239  C CA  . SER A 1 34  ? -5.828  28.121 26.714 1.00 8.25  ? 34  SER A CA  1 
+ATOM   240  C C   . SER A 1 34  ? -6.117  27.164 27.812 1.00 10.21 ? 34  SER A C   1 
+ATOM   241  O O   . SER A 1 34  ? -5.293  26.303 28.182 1.00 12.52 ? 34  SER A O   1 
+ATOM   242  C CB  . SER A 1 34  ? -5.371  29.395 27.357 1.00 12.76 ? 34  SER A CB  1 
+ATOM   243  O OG  . SER A 1 34  ? -4.890  30.323 26.363 1.00 15.26 ? 34  SER A OG  1 
+ATOM   244  N N   . LYS A 1 35  ? -7.317  27.358 28.409 1.00 12.31 ? 35  LYS A N   1 
+ATOM   245  C CA  . LYS A 1 35  ? -7.713  26.481 29.487 1.00 11.80 ? 35  LYS A CA  1 
+ATOM   246  C C   . LYS A 1 35  ? -7.948  25.048 29.075 1.00 5.97  ? 35  LYS A C   1 
+ATOM   247  O O   . LYS A 1 35  ? -7.553  24.107 29.750 1.00 14.19 ? 35  LYS A O   1 
+ATOM   248  C CB  . LYS A 1 35  ? -8.867  27.089 30.276 1.00 9.53  ? 35  LYS A CB  1 
+ATOM   249  C CG  . LYS A 1 35  ? -8.503  28.447 30.813 1.00 10.40 ? 35  LYS A CG  1 
+ATOM   250  C CD  . LYS A 1 35  ? -9.548  28.894 31.839 1.00 18.03 ? 35  LYS A CD  1 
+ATOM   251  C CE  . LYS A 1 35  ? -9.316  30.275 32.337 1.00 23.63 ? 35  LYS A CE  1 
+ATOM   252  N NZ  . LYS A 1 35  ? -9.775  30.347 33.722 1.00 43.00 ? 35  LYS A NZ  1 
+ATOM   253  N N   . LYS A 1 36  ? -8.530  24.804 27.926 1.00 10.64 ? 36  LYS A N   1 
+ATOM   254  C CA  . LYS A 1 36  ? -8.691  23.432 27.449 1.00 11.12 ? 36  LYS A CA  1 
+ATOM   255  C C   . LYS A 1 36  ? -7.312  22.742 27.237 1.00 14.15 ? 36  LYS A C   1 
+ATOM   256  O O   . LYS A 1 36  ? -7.076  21.601 27.600 1.00 13.44 ? 36  LYS A O   1 
+ATOM   257  C CB  . LYS A 1 36  ? -9.479  23.531 26.163 1.00 10.82 ? 36  LYS A CB  1 
+ATOM   258  C CG  . LYS A 1 36  ? -9.716  22.194 25.519 1.00 14.11 ? 36  LYS A CG  1 
+ATOM   259  C CD  . LYS A 1 36  ? -10.023 21.154 26.546 1.00 26.83 ? 36  LYS A CD  1 
+ATOM   260  C CE  . LYS A 1 36  ? -10.746 19.949 26.008 1.00 30.97 ? 36  LYS A CE  1 
+ATOM   261  N NZ  . LYS A 1 36  ? -11.486 19.250 27.095 1.00 36.32 ? 36  LYS A NZ  1 
+ATOM   262  N N   . ILE A 1 37  ? -6.362  23.465 26.672 1.00 13.35 ? 37  ILE A N   1 
+ATOM   263  C CA  . ILE A 1 37  ? -5.021  22.941 26.426 1.00 12.11 ? 37  ILE A CA  1 
+ATOM   264  C C   . ILE A 1 37  ? -4.360  22.618 27.717 1.00 11.32 ? 37  ILE A C   1 
+ATOM   265  O O   . ILE A 1 37  ? -3.753  21.558 27.920 1.00 12.87 ? 37  ILE A O   1 
+ATOM   266  C CB  . ILE A 1 37  ? -4.196  23.914 25.551 1.00 9.12  ? 37  ILE A CB  1 
+ATOM   267  C CG1 . ILE A 1 37  ? -4.805  24.089 24.193 1.00 7.95  ? 37  ILE A CG1 1 
+ATOM   268  C CG2 . ILE A 1 37  ? -2.807  23.327 25.390 1.00 13.86 ? 37  ILE A CG2 1 
+ATOM   269  C CD1 . ILE A 1 37  ? -4.336  25.300 23.378 1.00 14.28 ? 37  ILE A CD1 1 
+ATOM   270  N N   . ALA A 1 38  ? -4.477  23.514 28.662 1.00 10.62 ? 38  ALA A N   1 
+ATOM   271  C CA  . ALA A 1 38  ? -3.938  23.278 29.955 1.00 9.54  ? 38  ALA A CA  1 
+ATOM   272  C C   . ALA A 1 38  ? -4.517  22.044 30.585 1.00 9.56  ? 38  ALA A C   1 
+ATOM   273  O O   . ALA A 1 38  ? -3.819  21.291 31.236 1.00 13.73 ? 38  ALA A O   1 
+ATOM   274  C CB  . ALA A 1 38  ? -4.174  24.465 30.847 1.00 13.37 ? 38  ALA A CB  1 
+ATOM   275  N N   . GLU A 1 39  ? -5.812  21.871 30.376 1.00 11.86 ? 39  GLU A N   1 
+ATOM   276  C CA  . GLU A 1 39  ? -6.513  20.705 30.911 1.00 14.00 ? 39  GLU A CA  1 
+ATOM   277  C C   . GLU A 1 39  ? -5.972  19.436 30.284 1.00 10.63 ? 39  GLU A C   1 
+ATOM   278  O O   . GLU A 1 39  ? -5.755  18.473 31.000 1.00 14.83 ? 39  GLU A O   1 
+ATOM   279  C CB  . GLU A 1 39  ? -8.070  20.818 30.826 1.00 12.67 ? 39  GLU A CB  1 
+ATOM   280  C CG  . GLU A 1 39  ? -8.823  19.541 31.229 1.00 12.44 ? 39  GLU A CG  1 
+ATOM   281  C CD  . GLU A 1 39  ? -10.286 19.653 30.912 1.00 20.34 ? 39  GLU A CD  1 
+ATOM   282  O OE1 . GLU A 1 39  ? -10.553 19.453 29.661 1.00 29.74 ? 39  GLU A OE1 1 
+ATOM   283  O OE2 . GLU A 1 39  ? -11.068 20.018 31.746 1.00 27.18 ? 39  GLU A OE2 1 
+ATOM   284  N N   . ARG A 1 40  ? -5.704  19.419 28.977 1.00 9.79  ? 40  ARG A N   1 
+ATOM   285  C CA  . ARG A 1 40  ? -5.158  18.256 28.329 1.00 11.47 ? 40  ARG A CA  1 
+ATOM   286  C C   . ARG A 1 40  ? -3.799  17.858 28.888 1.00 10.96 ? 40  ARG A C   1 
+ATOM   287  O O   . ARG A 1 40  ? -3.393  16.690 28.815 1.00 14.94 ? 40  ARG A O   1 
+ATOM   288  C CB  . ARG A 1 40  ? -4.915  18.695 26.924 1.00 15.07 ? 40  ARG A CB  1 
+ATOM   289  C CG  . ARG A 1 40  ? -5.768  18.127 25.863 1.00 35.14 ? 40  ARG A CG  1 
+ATOM   290  C CD  . ARG A 1 40  ? -5.864  19.138 24.758 1.00 35.43 ? 40  ARG A CD  1 
+ATOM   291  N NE  . ARG A 1 40  ? -6.998  18.932 23.908 1.00 41.94 ? 40  ARG A NE  1 
+ATOM   292  C CZ  . ARG A 1 40  ? -6.910  19.292 22.637 1.00 39.37 ? 40  ARG A CZ  1 
+ATOM   293  N NH1 . ARG A 1 40  ? -5.779  19.820 22.163 1.00 40.27 ? 40  ARG A NH1 1 
+ATOM   294  N NH2 . ARG A 1 40  ? -7.951  19.114 21.835 1.00 44.08 ? 40  ARG A NH2 1 
+ATOM   295  N N   . ASP A 1 41  ? -3.077  18.795 29.464 1.00 11.39 ? 41  ASP A N   1 
+ATOM   296  C CA  . ASP A 1 41  ? -1.757  18.547 30.015 1.00 11.03 ? 41  ASP A CA  1 
+ATOM   297  C C   . ASP A 1 41  ? -1.729  18.313 31.478 1.00 9.65  ? 41  ASP A C   1 
+ATOM   298  O O   . ASP A 1 41  ? -0.663  18.077 32.051 1.00 14.98 ? 41  ASP A O   1 
+ATOM   299  C CB  . ASP A 1 41  ? -0.755  19.725 29.759 1.00 13.56 ? 41  ASP A CB  1 
+ATOM   300  C CG  . ASP A 1 41  ? -0.353  20.021 28.347 1.00 11.51 ? 41  ASP A CG  1 
+ATOM   301  O OD1 . ASP A 1 41  ? -0.578  19.032 27.593 1.00 11.02 ? 41  ASP A OD1 1 
+ATOM   302  O OD2 . ASP A 1 41  ? 0.039   21.107 27.952 1.00 11.81 ? 41  ASP A OD2 1 
+ATOM   303  N N   . LEU A 1 42  ? -2.890  18.393 32.157 1.00 11.84 ? 42  LEU A N   1 
+ATOM   304  C CA  . LEU A 1 42  ? -2.946  18.242 33.604 1.00 9.06  ? 42  LEU A CA  1 
+ATOM   305  C C   . LEU A 1 42  ? -2.407  16.968 34.139 1.00 5.02  ? 42  LEU A C   1 
+ATOM   306  O O   . LEU A 1 42  ? -1.602  16.967 35.081 1.00 12.19 ? 42  LEU A O   1 
+ATOM   307  C CB  . LEU A 1 42  ? -4.411  18.535 34.065 1.00 12.93 ? 42  LEU A CB  1 
+ATOM   308  C CG  . LEU A 1 42  ? -4.680  18.476 35.561 1.00 13.11 ? 42  LEU A CG  1 
+ATOM   309  C CD1 . LEU A 1 42  ? -3.849  19.436 36.358 1.00 14.20 ? 42  LEU A CD1 1 
+ATOM   310  C CD2 . LEU A 1 42  ? -6.162  18.746 35.858 1.00 19.55 ? 42  LEU A CD2 1 
+ATOM   311  N N   . GLN A 1 43  ? -2.806  15.849 33.585 1.00 12.99 ? 43  GLN A N   1 
+ATOM   312  C CA  . GLN A 1 43  ? -2.289  14.548 34.043 1.00 16.43 ? 43  GLN A CA  1 
+ATOM   313  C C   . GLN A 1 43  ? -0.765  14.415 33.975 1.00 15.21 ? 43  GLN A C   1 
+ATOM   314  O O   . GLN A 1 43  ? -0.112  13.917 34.894 1.00 16.07 ? 43  GLN A O   1 
+ATOM   315  C CB  . GLN A 1 43  ? -2.988  13.360 33.362 1.00 17.96 ? 43  GLN A CB  1 
+ATOM   316  C CG  . GLN A 1 43  ? -4.536  13.508 33.508 1.00 39.16 ? 43  GLN A CG  1 
+ATOM   317  C CD  . GLN A 1 43  ? -5.041  13.572 34.960 1.00 45.27 ? 43  GLN A CD  1 
+ATOM   318  O OE1 . GLN A 1 43  ? -4.688  12.685 35.746 1.00 45.09 ? 43  GLN A OE1 1 
+ATOM   319  N NE2 . GLN A 1 43  ? -5.843  14.598 35.347 1.00 42.73 ? 43  GLN A NE2 1 
+ATOM   320  N N   . ALA A 1 44  ? -0.170  14.909 32.893 1.00 14.43 ? 44  ALA A N   1 
+ATOM   321  C CA  . ALA A 1 44  ? 1.294   14.841 32.814 1.00 14.29 ? 44  ALA A CA  1 
+ATOM   322  C C   . ALA A 1 44  ? 1.910   15.844 33.736 1.00 10.97 ? 44  ALA A C   1 
+ATOM   323  O O   . ALA A 1 44  ? 2.924   15.608 34.361 1.00 14.83 ? 44  ALA A O   1 
+ATOM   324  C CB  . ALA A 1 44  ? 1.706   15.057 31.377 1.00 13.66 ? 44  ALA A CB  1 
+ATOM   325  N N   . MET A 1 45  ? 1.296   17.004 33.852 1.00 11.26 ? 45  MET A N   1 
+ATOM   326  C CA  . MET A 1 45  ? 1.789   18.012 34.744 1.00 10.07 ? 45  MET A CA  1 
+ATOM   327  C C   . MET A 1 45  ? 1.832   17.498 36.155 1.00 11.88 ? 45  MET A C   1 
+ATOM   328  O O   . MET A 1 45  ? 2.775   17.722 36.916 1.00 16.11 ? 45  MET A O   1 
+ATOM   329  C CB  . MET A 1 45  ? 0.885   19.271 34.665 1.00 11.65 ? 45  MET A CB  1 
+ATOM   330  C CG  . MET A 1 45  ? 1.495   20.541 35.251 1.00 12.74 ? 45  MET A CG  1 
+ATOM   331  S SD  . MET A 1 45  ? 2.877   21.187 34.244 1.00 12.48 ? 45  MET A SD  1 
+ATOM   332  C CE  . MET A 1 45  ? 1.934   21.695 32.869 1.00 7.53  ? 45  MET A CE  1 
+ATOM   333  N N   . ASP A 1 46  ? 0.764   16.769 36.513 1.00 14.50 ? 46  ASP A N   1 
+ATOM   334  C CA  . ASP A 1 46  ? 0.625   16.229 37.864 1.00 17.06 ? 46  ASP A CA  1 
+ATOM   335  C C   . ASP A 1 46  ? 1.794   15.382 38.344 1.00 12.98 ? 46  ASP A C   1 
+ATOM   336  O O   . ASP A 1 46  ? 2.017   15.249 39.573 1.00 15.32 ? 46  ASP A O   1 
+ATOM   337  C CB  . ASP A 1 46  ? -0.757  15.582 38.133 1.00 14.70 ? 46  ASP A CB  1 
+ATOM   338  C CG  . ASP A 1 46  ? -1.972  16.470 38.318 1.00 13.45 ? 46  ASP A CG  1 
+ATOM   339  O OD1 . ASP A 1 46  ? -1.738  17.731 38.538 1.00 17.53 ? 46  ASP A OD1 1 
+ATOM   340  O OD2 . ASP A 1 46  ? -3.111  16.029 38.242 1.00 22.48 ? 46  ASP A OD2 1 
+ATOM   341  N N   . ARG A 1 47  ? 2.536   14.829 37.362 1.00 15.55 ? 47  ARG A N   1 
+ATOM   342  C CA  . ARG A 1 47  ? 3.726   14.028 37.671 1.00 20.65 ? 47  ARG A CA  1 
+ATOM   343  C C   . ARG A 1 47  ? 4.803   14.852 38.298 1.00 21.38 ? 47  ARG A C   1 
+ATOM   344  O O   . ARG A 1 47  ? 5.637   14.344 39.027 1.00 23.15 ? 47  ARG A O   1 
+ATOM   345  C CB  . ARG A 1 47  ? 4.410   13.397 36.477 1.00 18.03 ? 47  ARG A CB  1 
+ATOM   346  C CG  . ARG A 1 47  ? 3.462   12.498 35.729 1.00 38.93 ? 47  ARG A CG  1 
+ATOM   347  C CD  . ARG A 1 47  ? 4.279   11.529 34.852 1.00 57.25 ? 47  ARG A CD  1 
+ATOM   348  N NE  . ARG A 1 47  ? 3.831   11.471 33.478 1.00 62.36 ? 47  ARG A NE  1 
+ATOM   349  C CZ  . ARG A 1 47  ? 4.001   12.468 32.611 1.00 57.68 ? 47  ARG A CZ  1 
+ATOM   350  N NH1 . ARG A 1 47  ? 4.630   13.613 32.959 1.00 42.19 ? 47  ARG A NH1 1 
+ATOM   351  N NH2 . ARG A 1 47  ? 3.521   12.292 31.380 1.00 54.69 ? 47  ARG A NH2 1 
+ATOM   352  N N   . TYR A 1 48  ? 4.776   16.160 38.020 1.00 16.28 ? 48  TYR A N   1 
+ATOM   353  C CA  . TYR A 1 48  ? 5.759   17.079 38.517 1.00 20.83 ? 48  TYR A CA  1 
+ATOM   354  C C   . TYR A 1 48  ? 5.234   18.083 39.530 1.00 16.30 ? 48  TYR A C   1 
+ATOM   355  O O   . TYR A 1 48  ? 5.943   18.996 39.938 1.00 16.51 ? 48  TYR A O   1 
+ATOM   356  C CB  . TYR A 1 48  ? 6.359   17.870 37.311 1.00 20.82 ? 48  TYR A CB  1 
+ATOM   357  C CG  . TYR A 1 48  ? 6.826   16.910 36.267 1.00 15.18 ? 48  TYR A CG  1 
+ATOM   358  C CD1 . TYR A 1 48  ? 7.880   16.052 36.539 1.00 15.99 ? 48  TYR A CD1 1 
+ATOM   359  C CD2 . TYR A 1 48  ? 6.199   16.837 35.049 1.00 16.08 ? 48  TYR A CD2 1 
+ATOM   360  C CE1 . TYR A 1 48  ? 8.320   15.128 35.595 1.00 18.18 ? 48  TYR A CE1 1 
+ATOM   361  C CE2 . TYR A 1 48  ? 6.645   15.934 34.090 1.00 14.47 ? 48  TYR A CE2 1 
+ATOM   362  C CZ  . TYR A 1 48  ? 7.696   15.075 34.380 1.00 19.29 ? 48  TYR A CZ  1 
+ATOM   363  O OH  . TYR A 1 48  ? 8.140   14.153 33.485 1.00 24.80 ? 48  TYR A OH  1 
+ATOM   364  N N   . LYS A 1 49  ? 3.982   17.931 39.925 1.00 16.42 ? 49  LYS A N   1 
+ATOM   365  C CA  . LYS A 1 49  ? 3.364   18.861 40.831 1.00 15.00 ? 49  LYS A CA  1 
+ATOM   366  C C   . LYS A 1 49  ? 4.104   19.180 42.050 1.00 13.42 ? 49  LYS A C   1 
+ATOM   367  O O   . LYS A 1 49  ? 4.267   20.348 42.435 1.00 13.74 ? 49  LYS A O   1 
+ATOM   368  C CB  . LYS A 1 49  ? 1.908   18.510 41.046 1.00 15.93 ? 49  LYS A CB  1 
+ATOM   369  C CG  . LYS A 1 49  ? 1.090   19.529 41.813 1.00 16.97 ? 49  LYS A CG  1 
+ATOM   370  C CD  . LYS A 1 49  ? -0.398  19.160 41.729 1.00 19.48 ? 49  LYS A CD  1 
+ATOM   371  C CE  . LYS A 1 49  ? -1.286  20.028 42.609 1.00 19.07 ? 49  LYS A CE  1 
+ATOM   372  N NZ  . LYS A 1 49  ? -2.719  19.704 42.427 1.00 27.63 ? 49  LYS A NZ  1 
+ATOM   373  N N   . THR A 1 50  ? 4.601   18.171 42.669 1.00 14.57 ? 50  THR A N   1 
+ATOM   374  C CA  . THR A 1 50  ? 5.311   18.450 43.876 1.00 17.70 ? 50  THR A CA  1 
+ATOM   375  C C   . THR A 1 50  ? 6.523   19.300 43.693 1.00 11.68 ? 50  THR A C   1 
+ATOM   376  O O   . THR A 1 50  ? 6.785   20.209 44.464 1.00 16.45 ? 50  THR A O   1 
+ATOM   377  C CB  . THR A 1 50  ? 5.591   17.214 44.729 1.00 26.35 ? 50  THR A CB  1 
+ATOM   378  O OG1 . THR A 1 50  ? 6.316   16.290 43.956 1.00 57.82 ? 50  THR A OG1 1 
+ATOM   379  C CG2 . THR A 1 50  ? 4.245   16.591 45.035 1.00 23.90 ? 50  THR A CG2 1 
+ATOM   380  N N   . ILE A 1 51  ? 7.262   19.003 42.642 1.00 18.53 ? 51  ILE A N   1 
+ATOM   381  C CA  . ILE A 1 51  ? 8.506   19.740 42.323 1.00 16.48 ? 51  ILE A CA  1 
+ATOM   382  C C   . ILE A 1 51  ? 8.216   21.169 41.901 1.00 13.07 ? 51  ILE A C   1 
+ATOM   383  O O   . ILE A 1 51  ? 8.884   22.111 42.361 1.00 15.13 ? 51  ILE A O   1 
+ATOM   384  C CB  . ILE A 1 51  ? 9.446   18.969 41.383 1.00 20.11 ? 51  ILE A CB  1 
+ATOM   385  C CG1 . ILE A 1 51  ? 10.505  19.912 40.888 1.00 26.36 ? 51  ILE A CG1 1 
+ATOM   386  C CG2 . ILE A 1 51  ? 8.688   18.514 40.190 1.00 35.78 ? 51  ILE A CG2 1 
+ATOM   387  C CD1 . ILE A 1 51  ? 11.264  19.346 39.700 1.00 55.09 ? 51  ILE A CD1 1 
+ATOM   388  N N   . ILE A 1 52  ? 7.184   21.300 41.070 1.00 11.72 ? 52  ILE A N   1 
+ATOM   389  C CA  . ILE A 1 52  ? 6.769   22.627 40.624 1.00 12.01 ? 52  ILE A CA  1 
+ATOM   390  C C   . ILE A 1 52  ? 6.426   23.485 41.813 1.00 15.18 ? 52  ILE A C   1 
+ATOM   391  O O   . ILE A 1 52  ? 6.789   24.679 41.929 1.00 12.48 ? 52  ILE A O   1 
+ATOM   392  C CB  . ILE A 1 52  ? 5.600   22.541 39.663 1.00 11.51 ? 52  ILE A CB  1 
+ATOM   393  C CG1 . ILE A 1 52  ? 6.068   21.833 38.385 1.00 13.21 ? 52  ILE A CG1 1 
+ATOM   394  C CG2 . ILE A 1 52  ? 5.011   23.919 39.390 1.00 12.38 ? 52  ILE A CG2 1 
+ATOM   395  C CD1 . ILE A 1 52  ? 4.983   21.493 37.389 1.00 13.05 ? 52  ILE A CD1 1 
+ATOM   396  N N   . LYS A 1 53  ? 5.658   22.893 42.738 1.00 14.61 ? 53  LYS A N   1 
+ATOM   397  C CA  . LYS A 1 53  ? 5.267   23.588 43.938 1.00 12.59 ? 53  LYS A CA  1 
+ATOM   398  C C   . LYS A 1 53  ? 6.424   23.902 44.792 1.00 10.72 ? 53  LYS A C   1 
+ATOM   399  O O   . LYS A 1 53  ? 6.554   24.993 45.313 1.00 18.21 ? 53  LYS A O   1 
+ATOM   400  C CB  . LYS A 1 53  ? 4.115   22.905 44.655 1.00 17.86 ? 53  LYS A CB  1 
+ATOM   401  C CG  . LYS A 1 53  ? 2.853   23.153 43.868 1.00 20.98 ? 53  LYS A CG  1 
+ATOM   402  C CD  . LYS A 1 53  ? 1.721   22.236 44.297 1.00 20.77 ? 53  LYS A CD  1 
+ATOM   403  C CE  . LYS A 1 53  ? 1.130   22.738 45.596 1.00 40.81 ? 53  LYS A CE  1 
+ATOM   404  N NZ  . LYS A 1 53  ? 0.540   24.090 45.430 1.00 44.27 ? 53  LYS A NZ  1 
+ATOM   405  N N   . LYS A 1 54  ? 7.320   22.955 44.939 1.00 17.38 ? 54  LYS A N   1 
+ATOM   406  C CA  . LYS A 1 54  ? 8.504   23.235 45.727 1.00 14.14 ? 54  LYS A CA  1 
+ATOM   407  C C   . LYS A 1 54  ? 9.338   24.420 45.210 1.00 16.17 ? 54  LYS A C   1 
+ATOM   408  O O   . LYS A 1 54  ? 9.739   25.330 45.939 1.00 16.60 ? 54  LYS A O   1 
+ATOM   409  C CB  . LYS A 1 54  ? 9.300   21.942 45.783 1.00 17.05 ? 54  LYS A CB  1 
+ATOM   410  C CG  . LYS A 1 54  ? 10.452  21.949 46.759 1.00 39.37 ? 54  LYS A CG  1 
+ATOM   411  C CD  . LYS A 1 54  ? 11.355  20.715 46.688 1.00 41.24 ? 54  LYS A CD  1 
+ATOM   412  C CE  . LYS A 1 54  ? 12.413  20.716 47.756 1.00 55.48 ? 54  LYS A CE  1 
+ATOM   413  N NZ  . LYS A 1 54  ? 13.712  20.157 47.327 1.00 57.57 ? 54  LYS A NZ  1 
+ATOM   414  N N   . VAL A 1 55  ? 9.603   24.434 43.919 1.00 17.21 ? 55  VAL A N   1 
+ATOM   415  C CA  . VAL A 1 55  ? 10.387  25.535 43.342 1.00 13.15 ? 55  VAL A CA  1 
+ATOM   416  C C   . VAL A 1 55  ? 9.695   26.874 43.477 1.00 14.36 ? 55  VAL A C   1 
+ATOM   417  O O   . VAL A 1 55  ? 10.341  27.890 43.728 1.00 17.81 ? 55  VAL A O   1 
+ATOM   418  C CB  . VAL A 1 55  ? 10.736  25.226 41.889 1.00 12.63 ? 55  VAL A CB  1 
+ATOM   419  C CG1 . VAL A 1 55  ? 11.508  26.356 41.225 1.00 15.04 ? 55  VAL A CG1 1 
+ATOM   420  C CG2 . VAL A 1 55  ? 11.611  23.990 41.842 1.00 15.93 ? 55  VAL A CG2 1 
+ATOM   421  N N   . GLY A 1 56  ? 8.366   26.903 43.272 1.00 16.78 ? 56  GLY A N   1 
+ATOM   422  C CA  . GLY A 1 56  ? 7.533   28.116 43.370 1.00 13.00 ? 56  GLY A CA  1 
+ATOM   423  C C   . GLY A 1 56  ? 7.687   28.719 44.730 1.00 16.47 ? 56  GLY A C   1 
+ATOM   424  O O   . GLY A 1 56  ? 8.012   29.896 44.915 1.00 17.78 ? 56  GLY A O   1 
+ATOM   425  N N   . GLU A 1 57  ? 7.490   27.838 45.676 1.00 16.69 ? 57  GLU A N   1 
+ATOM   426  C CA  . GLU A 1 57  ? 7.609   28.186 47.067 1.00 20.66 ? 57  GLU A CA  1 
+ATOM   427  C C   . GLU A 1 57  ? 9.025   28.698 47.354 1.00 23.72 ? 57  GLU A C   1 
+ATOM   428  O O   . GLU A 1 57  ? 9.231   29.732 47.948 1.00 26.10 ? 57  GLU A O   1 
+ATOM   429  C CB  . GLU A 1 57  ? 7.047   27.056 47.998 1.00 19.82 ? 57  GLU A CB  1 
+ATOM   430  C CG  . GLU A 1 57  ? 6.691   27.493 49.451 1.00 52.36 ? 57  GLU A CG  1 
+ATOM   431  C CD  . GLU A 1 57  ? 5.469   28.401 49.633 1.00 46.86 ? 57  GLU A CD  1 
+ATOM   432  O OE1 . GLU A 1 57  ? 4.340   27.839 49.188 1.00 45.17 ? 57  GLU A OE1 1 
+ATOM   433  O OE2 . GLU A 1 57  ? 5.537   29.543 50.132 1.00 52.70 ? 57  GLU A OE2 1 
+ATOM   434  N N   . LYS A 1 58  ? 10.036  28.006 46.889 1.00 20.58 ? 58  LYS A N   1 
+ATOM   435  C CA  . LYS A 1 58  ? 11.398  28.427 47.114 1.00 18.99 ? 58  LYS A CA  1 
+ATOM   436  C C   . LYS A 1 58  ? 11.742  29.796 46.523 1.00 23.19 ? 58  LYS A C   1 
+ATOM   437  O O   . LYS A 1 58  ? 12.430  30.641 47.108 1.00 27.18 ? 58  LYS A O   1 
+ATOM   438  C CB  . LYS A 1 58  ? 12.300  27.347 46.515 1.00 22.39 ? 58  LYS A CB  1 
+ATOM   439  C CG  . LYS A 1 58  ? 13.776  27.549 46.654 1.00 30.77 ? 58  LYS A CG  1 
+ATOM   440  C CD  . LYS A 1 58  ? 14.565  26.393 46.038 1.00 51.10 ? 58  LYS A CD  1 
+ATOM   441  C CE  . LYS A 1 58  ? 14.513  26.248 44.520 1.00 51.37 ? 58  LYS A CE  1 
+ATOM   442  N NZ  . LYS A 1 58  ? 15.191  25.016 44.033 1.00 31.64 ? 58  LYS A NZ  1 
+ATOM   443  N N   . LEU A 1 59  ? 11.271  30.056 45.334 1.00 20.90 ? 59  LEU A N   1 
+ATOM   444  C CA  . LEU A 1 59  ? 11.653  31.282 44.712 1.00 14.33 ? 59  LEU A CA  1 
+ATOM   445  C C   . LEU A 1 59  ? 10.642  32.371 44.851 1.00 21.26 ? 59  LEU A C   1 
+ATOM   446  O O   . LEU A 1 59  ? 10.856  33.444 44.324 1.00 24.39 ? 59  LEU A O   1 
+ATOM   447  C CB  . LEU A 1 59  ? 11.964  31.026 43.233 1.00 17.48 ? 59  LEU A CB  1 
+ATOM   448  C CG  . LEU A 1 59  ? 13.176  30.121 42.918 1.00 24.89 ? 59  LEU A CG  1 
+ATOM   449  C CD1 . LEU A 1 59  ? 13.453  30.058 41.432 1.00 22.45 ? 59  LEU A CD1 1 
+ATOM   450  C CD2 . LEU A 1 59  ? 14.444  30.602 43.554 1.00 23.85 ? 59  LEU A CD2 1 
+ATOM   451  N N   . CYS A 1 60  ? 9.533   32.068 45.502 1.00 19.16 ? 60  CYS A N   1 
+ATOM   452  C CA  . CYS A 1 60  ? 8.469   33.033 45.707 1.00 21.42 ? 60  CYS A CA  1 
+ATOM   453  C C   . CYS A 1 60  ? 7.756   33.505 44.465 1.00 17.26 ? 60  CYS A C   1 
+ATOM   454  O O   . CYS A 1 60  ? 7.479   34.719 44.234 1.00 19.78 ? 60  CYS A O   1 
+ATOM   455  C CB  . CYS A 1 60  ? 8.933   34.184 46.601 1.00 25.86 ? 60  CYS A CB  1 
+ATOM   456  S SG  . CYS A 1 60  ? 7.490   35.049 47.297 1.00 22.06 ? 60  CYS A SG  1 
+ATOM   457  N N   . VAL A 1 61  ? 7.444   32.496 43.684 1.00 13.97 ? 61  VAL A N   1 
+ATOM   458  C CA  . VAL A 1 61  ? 6.708   32.668 42.455 1.00 18.87 ? 61  VAL A CA  1 
+ATOM   459  C C   . VAL A 1 61  ? 5.568   31.628 42.380 1.00 15.39 ? 61  VAL A C   1 
+ATOM   460  O O   . VAL A 1 61  ? 5.703   30.497 42.848 1.00 16.29 ? 61  VAL A O   1 
+ATOM   461  C CB  . VAL A 1 61  ? 7.659   32.748 41.221 1.00 23.93 ? 61  VAL A CB  1 
+ATOM   462  C CG1 . VAL A 1 61  ? 8.238   31.400 40.949 1.00 24.80 ? 61  VAL A CG1 1 
+ATOM   463  C CG2 . VAL A 1 61  ? 6.962   33.157 39.960 1.00 28.33 ? 61  VAL A CG2 1 
+ATOM   464  N N   . GLU A 1 62  ? 4.418   31.982 41.827 1.00 17.43 ? 62  GLU A N   1 
+ATOM   465  C CA  . GLU A 1 62  ? 3.305   31.046 41.756 1.00 11.87 ? 62  GLU A CA  1 
+ATOM   466  C C   . GLU A 1 62  ? 3.625   29.830 40.933 1.00 14.44 ? 62  GLU A C   1 
+ATOM   467  O O   . GLU A 1 62  ? 3.986   29.910 39.757 1.00 14.61 ? 62  GLU A O   1 
+ATOM   468  C CB  . GLU A 1 62  ? 2.098   31.729 41.129 1.00 17.44 ? 62  GLU A CB  1 
+ATOM   469  C CG  . GLU A 1 62  ? 1.553   32.908 41.992 1.00 26.99 ? 62  GLU A CG  1 
+ATOM   470  C CD  . GLU A 1 62  ? 0.275   33.516 41.492 1.00 21.09 ? 62  GLU A CD  1 
+ATOM   471  O OE1 . GLU A 1 62  ? 0.374   33.981 40.287 1.00 30.35 ? 62  GLU A OE1 1 
+ATOM   472  O OE2 . GLU A 1 62  ? -0.732  33.579 42.155 1.00 28.43 ? 62  GLU A OE2 1 
+ATOM   473  N N   . PRO A 1 63  ? 3.375   28.684 41.522 1.00 15.35 ? 63  PRO A N   1 
+ATOM   474  C CA  . PRO A 1 63  ? 3.594   27.423 40.864 1.00 14.60 ? 63  PRO A CA  1 
+ATOM   475  C C   . PRO A 1 63  ? 2.756   27.314 39.640 1.00 14.57 ? 63  PRO A C   1 
+ATOM   476  O O   . PRO A 1 63  ? 3.158   26.704 38.648 1.00 13.94 ? 63  PRO A O   1 
+ATOM   477  C CB  . PRO A 1 63  ? 3.225   26.393 41.918 1.00 10.72 ? 63  PRO A CB  1 
+ATOM   478  C CG  . PRO A 1 63  ? 3.452   27.020 43.251 1.00 13.24 ? 63  PRO A CG  1 
+ATOM   479  C CD  . PRO A 1 63  ? 3.151   28.483 42.979 1.00 15.37 ? 63  PRO A CD  1 
+ATOM   480  N N   . ALA A 1 64  ? 1.591   27.957 39.658 1.00 11.74 ? 64  ALA A N   1 
+ATOM   481  C CA  . ALA A 1 64  ? 0.741   27.910 38.511 1.00 11.74 ? 64  ALA A CA  1 
+ATOM   482  C C   . ALA A 1 64  ? 1.401   28.588 37.318 1.00 13.55 ? 64  ALA A C   1 
+ATOM   483  O O   . ALA A 1 64  ? 1.101   28.189 36.189 1.00 11.58 ? 64  ALA A O   1 
+ATOM   484  C CB  . ALA A 1 64  ? -0.569  28.595 38.848 1.00 17.76 ? 64  ALA A CB  1 
+ATOM   485  N N   . VAL A 1 65  ? 2.232   29.617 37.539 1.00 14.23 ? 65  VAL A N   1 
+ATOM   486  C CA  . VAL A 1 65  ? 2.954   30.322 36.456 1.00 11.78 ? 65  VAL A CA  1 
+ATOM   487  C C   . VAL A 1 65  ? 3.979   29.339 35.885 1.00 10.31 ? 65  VAL A C   1 
+ATOM   488  O O   . VAL A 1 65  ? 4.087   29.148 34.691 1.00 12.12 ? 65  VAL A O   1 
+ATOM   489  C CB  . VAL A 1 65  ? 3.630   31.578 36.974 1.00 13.01 ? 65  VAL A CB  1 
+ATOM   490  C CG1 . VAL A 1 65  ? 4.529   32.161 35.891 1.00 18.11 ? 65  VAL A CG1 1 
+ATOM   491  C CG2 . VAL A 1 65  ? 2.554   32.604 37.278 1.00 18.04 ? 65  VAL A CG2 1 
+ATOM   492  N N   . ILE A 1 66  ? 4.685   28.653 36.730 1.00 10.99 ? 66  ILE A N   1 
+ATOM   493  C CA  . ILE A 1 66  ? 5.657   27.644 36.260 1.00 16.33 ? 66  ILE A CA  1 
+ATOM   494  C C   . ILE A 1 66  ? 4.946   26.613 35.421 1.00 13.30 ? 66  ILE A C   1 
+ATOM   495  O O   . ILE A 1 66  ? 5.364   26.237 34.318 1.00 10.61 ? 66  ILE A O   1 
+ATOM   496  C CB  . ILE A 1 66  ? 6.422   27.011 37.429 1.00 11.43 ? 66  ILE A CB  1 
+ATOM   497  C CG1 . ILE A 1 66  ? 7.103   28.039 38.242 1.00 10.19 ? 66  ILE A CG1 1 
+ATOM   498  C CG2 . ILE A 1 66  ? 7.396   25.913 37.005 1.00 13.05 ? 66  ILE A CG2 1 
+ATOM   499  C CD1 . ILE A 1 66  ? 7.585   27.537 39.573 1.00 14.92 ? 66  ILE A CD1 1 
+ATOM   500  N N   . ALA A 1 67  ? 3.793   26.118 35.906 1.00 10.50 ? 67  ALA A N   1 
+ATOM   501  C CA  . ALA A 1 67  ? 3.021   25.114 35.193 1.00 10.57 ? 67  ALA A CA  1 
+ATOM   502  C C   . ALA A 1 67  ? 2.510   25.638 33.910 1.00 7.43  ? 67  ALA A C   1 
+ATOM   503  O O   . ALA A 1 67  ? 2.528   24.925 32.915 1.00 9.18  ? 67  ALA A O   1 
+ATOM   504  C CB  . ALA A 1 67  ? 1.918   24.512 36.036 1.00 13.43 ? 67  ALA A CB  1 
+ATOM   505  N N   . GLY A 1 68  ? 2.090   26.894 33.859 1.00 6.30  ? 68  GLY A N   1 
+ATOM   506  C CA  . GLY A 1 68  ? 1.615   27.410 32.628 1.00 5.66  ? 68  GLY A CA  1 
+ATOM   507  C C   . GLY A 1 68  ? 2.733   27.469 31.589 1.00 6.74  ? 68  GLY A C   1 
+ATOM   508  O O   . GLY A 1 68  ? 2.477   27.236 30.398 1.00 10.41 ? 68  GLY A O   1 
+ATOM   509  N N   . ILE A 1 69  ? 3.937   27.837 32.038 1.00 8.38  ? 69  ILE A N   1 
+ATOM   510  C CA  . ILE A 1 69  ? 5.148   27.911 31.161 1.00 7.39  ? 69  ILE A CA  1 
+ATOM   511  C C   . ILE A 1 69  ? 5.447   26.500 30.677 1.00 5.28  ? 69  ILE A C   1 
+ATOM   512  O O   . ILE A 1 69  ? 5.618   26.278 29.472 1.00 10.91 ? 69  ILE A O   1 
+ATOM   513  C CB  . ILE A 1 69  ? 6.370   28.533 31.827 1.00 11.24 ? 69  ILE A CB  1 
+ATOM   514  C CG1 . ILE A 1 69  ? 6.181   30.048 31.895 1.00 9.48  ? 69  ILE A CG1 1 
+ATOM   515  C CG2 . ILE A 1 69  ? 7.597   28.356 30.907 1.00 14.01 ? 69  ILE A CG2 1 
+ATOM   516  C CD1 . ILE A 1 69  ? 7.090   30.731 32.866 1.00 13.93 ? 69  ILE A CD1 1 
+ATOM   517  N N   . ILE A 1 70  ? 5.458   25.544 31.563 1.00 8.78  ? 70  ILE A N   1 
+ATOM   518  C CA  . ILE A 1 70  ? 5.684   24.130 31.177 1.00 6.27  ? 70  ILE A CA  1 
+ATOM   519  C C   . ILE A 1 70  ? 4.690   23.624 30.177 1.00 11.62 ? 70  ILE A C   1 
+ATOM   520  O O   . ILE A 1 70  ? 5.042   22.918 29.257 1.00 10.82 ? 70  ILE A O   1 
+ATOM   521  C CB  . ILE A 1 70  ? 5.805   23.205 32.375 1.00 8.21  ? 70  ILE A CB  1 
+ATOM   522  C CG1 . ILE A 1 70  ? 6.978   23.593 33.262 1.00 11.32 ? 70  ILE A CG1 1 
+ATOM   523  C CG2 . ILE A 1 70  ? 5.777   21.733 31.932 1.00 9.80  ? 70  ILE A CG2 1 
+ATOM   524  C CD1 . ILE A 1 70  ? 7.115   22.807 34.538 1.00 15.42 ? 70  ILE A CD1 1 
+ATOM   525  N N   . SER A 1 71  ? 3.407   23.945 30.329 1.00 10.69 ? 71  SER A N   1 
+ATOM   526  C CA  . SER A 1 71  ? 2.432   23.486 29.402 1.00 6.95  ? 71  SER A CA  1 
+ATOM   527  C C   . SER A 1 71  ? 2.712   24.071 28.032 1.00 9.20  ? 71  SER A C   1 
+ATOM   528  O O   . SER A 1 71  ? 2.692   23.401 26.990 1.00 8.84  ? 71  SER A O   1 
+ATOM   529  C CB  . SER A 1 71  ? 0.968   23.737 29.908 1.00 8.74  ? 71  SER A CB  1 
+ATOM   530  O OG  . SER A 1 71  ? 0.073   23.592 28.822 1.00 8.57  ? 71  SER A OG  1 
+ATOM   531  N N   . ARG A 1 72  ? 2.957   25.402 27.992 1.00 6.70  ? 72  ARG A N   1 
+ATOM   532  C CA  . ARG A 1 72  ? 3.209   26.030 26.746 1.00 6.19  ? 72  ARG A CA  1 
+ATOM   533  C C   . ARG A 1 72  ? 4.509   25.565 26.085 1.00 6.85  ? 72  ARG A C   1 
+ATOM   534  O O   . ARG A 1 72  ? 4.506   25.383 24.877 1.00 11.52 ? 72  ARG A O   1 
+ATOM   535  C CB  . ARG A 1 72  ? 3.267   27.535 27.039 1.00 7.06  ? 72  ARG A CB  1 
+ATOM   536  C CG  . ARG A 1 72  ? 3.745   28.440 25.909 1.00 12.99 ? 72  ARG A CG  1 
+ATOM   537  C CD  . ARG A 1 72  ? 2.868   28.352 24.708 1.00 15.27 ? 72  ARG A CD  1 
+ATOM   538  N NE  . ARG A 1 72  ? 3.415   29.210 23.657 1.00 17.09 ? 72  ARG A NE  1 
+ATOM   539  C CZ  . ARG A 1 72  ? 2.797   30.202 23.059 1.00 16.83 ? 72  ARG A CZ  1 
+ATOM   540  N NH1 . ARG A 1 72  ? 1.546   30.557 23.353 1.00 12.21 ? 72  ARG A NH1 1 
+ATOM   541  N NH2 . ARG A 1 72  ? 3.450   30.888 22.120 1.00 17.64 ? 72  ARG A NH2 1 
+ATOM   542  N N   . GLU A 1 73  ? 5.567   25.447 26.867 1.00 8.69  ? 73  GLU A N   1 
+ATOM   543  C CA  . GLU A 1 73  ? 6.885   25.112 26.309 1.00 10.28 ? 73  GLU A CA  1 
+ATOM   544  C C   . GLU A 1 73  ? 7.066   23.683 25.835 1.00 13.18 ? 73  GLU A C   1 
+ATOM   545  O O   . GLU A 1 73  ? 7.704   23.431 24.773 1.00 14.55 ? 73  GLU A O   1 
+ATOM   546  C CB  . GLU A 1 73  ? 7.965   25.404 27.326 1.00 5.86  ? 73  GLU A CB  1 
+ATOM   547  C CG  . GLU A 1 73  ? 8.239   26.894 27.488 1.00 8.63  ? 73  GLU A CG  1 
+ATOM   548  C CD  . GLU A 1 73  ? 8.834   27.567 26.295 1.00 14.17 ? 73  GLU A CD  1 
+ATOM   549  O OE1 . GLU A 1 73  ? 9.336   27.022 25.323 1.00 13.50 ? 73  GLU A OE1 1 
+ATOM   550  O OE2 . GLU A 1 73  ? 8.676   28.848 26.350 1.00 14.39 ? 73  GLU A OE2 1 
+ATOM   551  N N   . SER A 1 74  ? 6.566   22.748 26.649 1.00 8.85  ? 74  SER A N   1 
+ATOM   552  C CA  . SER A 1 74  ? 6.753   21.325 26.305 1.00 11.62 ? 74  SER A CA  1 
+ATOM   553  C C   . SER A 1 74  ? 5.604   20.372 26.512 1.00 11.11 ? 74  SER A C   1 
+ATOM   554  O O   . SER A 1 74  ? 5.780   19.130 26.424 1.00 11.64 ? 74  SER A O   1 
+ATOM   555  C CB  . SER A 1 74  ? 7.858   20.813 27.136 1.00 10.58 ? 74  SER A CB  1 
+ATOM   556  O OG  . SER A 1 74  ? 7.512   20.869 28.482 1.00 11.37 ? 74  SER A OG  1 
+ATOM   557  N N   . HIS A 1 75  ? 4.449   20.916 26.886 1.00 12.79 ? 75  HIS A N   1 
+ATOM   558  C CA  . HIS A 1 75  ? 3.284   20.061 27.176 1.00 14.97 ? 75  HIS A CA  1 
+ATOM   559  C C   . HIS A 1 75  ? 3.638   19.091 28.236 1.00 14.49 ? 75  HIS A C   1 
+ATOM   560  O O   . HIS A 1 75  ? 3.361   17.913 28.176 1.00 16.79 ? 75  HIS A O   1 
+ATOM   561  C CB  . HIS A 1 75  ? 2.639   19.390 25.984 1.00 12.24 ? 75  HIS A CB  1 
+ATOM   562  C CG  . HIS A 1 75  ? 1.897   20.270 25.054 1.00 12.11 ? 75  HIS A CG  1 
+ATOM   563  N ND1 . HIS A 1 75  ? 0.794   21.004 25.425 1.00 11.27 ? 75  HIS A ND1 1 
+ATOM   564  C CD2 . HIS A 1 75  ? 2.081   20.466 23.749 1.00 14.79 ? 75  HIS A CD2 1 
+ATOM   565  C CE1 . HIS A 1 75  ? 0.357   21.624 24.370 1.00 13.29 ? 75  HIS A CE1 1 
+ATOM   566  N NE2 . HIS A 1 75  ? 1.131   21.345 23.332 1.00 14.02 ? 75  HIS A NE2 1 
+ATOM   567  N N   . ALA A 1 76  ? 4.332   19.594 29.216 1.00 11.41 ? 76  ALA A N   1 
+ATOM   568  C CA  . ALA A 1 76  ? 4.766   18.808 30.321 1.00 12.81 ? 76  ALA A CA  1 
+ATOM   569  C C   . ALA A 1 76  ? 5.599   17.593 29.919 1.00 17.78 ? 76  ALA A C   1 
+ATOM   570  O O   . ALA A 1 76  ? 5.504   16.530 30.499 1.00 17.62 ? 76  ALA A O   1 
+ATOM   571  C CB  . ALA A 1 76  ? 3.562   18.392 31.180 1.00 16.40 ? 76  ALA A CB  1 
+ATOM   572  N N   . GLY A 1 77  ? 6.486   17.764 28.952 1.00 16.47 ? 77  GLY A N   1 
+ATOM   573  C CA  . GLY A 1 77  ? 7.402   16.690 28.523 1.00 15.72 ? 77  GLY A CA  1 
+ATOM   574  C C   . GLY A 1 77  ? 6.948   15.889 27.357 1.00 20.63 ? 77  GLY A C   1 
+ATOM   575  O O   . GLY A 1 77  ? 7.704   15.205 26.674 1.00 15.75 ? 77  GLY A O   1 
+ATOM   576  N N   . LYS A 1 78  ? 5.673   15.973 27.082 1.00 14.11 ? 78  LYS A N   1 
+ATOM   577  C CA  . LYS A 1 78  ? 5.117   15.176 26.059 1.00 14.23 ? 78  LYS A CA  1 
+ATOM   578  C C   . LYS A 1 78  ? 5.773   15.295 24.725 1.00 18.08 ? 78  LYS A C   1 
+ATOM   579  O O   . LYS A 1 78  ? 5.831   14.322 23.993 1.00 20.73 ? 78  LYS A O   1 
+ATOM   580  C CB  . LYS A 1 78  ? 3.617   15.418 25.936 1.00 19.29 ? 78  LYS A CB  1 
+ATOM   581  C CG  . LYS A 1 78  ? 2.803   14.462 26.775 1.00 44.28 ? 78  LYS A CG  1 
+ATOM   582  C CD  . LYS A 1 78  ? 2.180   15.079 27.997 1.00 46.08 ? 78  LYS A CD  1 
+ATOM   583  C CE  . LYS A 1 78  ? 1.220   16.228 27.715 1.00 43.25 ? 78  LYS A CE  1 
+ATOM   584  N NZ  . LYS A 1 78  ? -0.138  15.870 27.316 1.00 35.23 ? 78  LYS A NZ  1 
+ATOM   585  N N   . VAL A 1 79  ? 6.160   16.498 24.356 1.00 13.95 ? 79  VAL A N   1 
+ATOM   586  C CA  . VAL A 1 79  ? 6.735   16.698 23.056 1.00 13.86 ? 79  VAL A CA  1 
+ATOM   587  C C   . VAL A 1 79  ? 8.247   16.765 23.015 1.00 13.65 ? 79  VAL A C   1 
+ATOM   588  O O   . VAL A 1 79  ? 8.761   17.343 22.059 1.00 23.33 ? 79  VAL A O   1 
+ATOM   589  C CB  . VAL A 1 79  ? 6.199   17.908 22.314 1.00 20.74 ? 79  VAL A CB  1 
+ATOM   590  C CG1 . VAL A 1 79  ? 4.725   17.761 22.075 1.00 20.20 ? 79  VAL A CG1 1 
+ATOM   591  C CG2 . VAL A 1 79  ? 6.387   19.176 23.102 1.00 22.08 ? 79  VAL A CG2 1 
+ATOM   592  N N   . LEU A 1 80  ? 8.897   16.230 24.000 1.00 12.65 ? 80  LEU A N   1 
+ATOM   593  C CA  . LEU A 1 80  ? 10.343  16.244 24.096 1.00 9.96  ? 80  LEU A CA  1 
+ATOM   594  C C   . LEU A 1 80  ? 10.967  14.913 23.810 1.00 14.87 ? 80  LEU A C   1 
+ATOM   595  O O   . LEU A 1 80  ? 10.309  13.915 23.997 1.00 14.70 ? 80  LEU A O   1 
+ATOM   596  C CB  . LEU A 1 80  ? 10.783  16.629 25.486 1.00 10.21 ? 80  LEU A CB  1 
+ATOM   597  C CG  . LEU A 1 80  ? 10.319  18.029 25.906 1.00 10.77 ? 80  LEU A CG  1 
+ATOM   598  C CD1 . LEU A 1 80  ? 10.909  18.378 27.225 1.00 12.09 ? 80  LEU A CD1 1 
+ATOM   599  C CD2 . LEU A 1 80  ? 10.505  19.137 24.895 1.00 13.87 ? 80  LEU A CD2 1 
+ATOM   600  N N   . LYS A 1 81  ? 12.262  14.928 23.408 1.00 13.28 ? 81  LYS A N   1 
+ATOM   601  C CA  . LYS A 1 81  ? 13.027  13.706 23.133 1.00 11.13 ? 81  LYS A CA  1 
+ATOM   602  C C   . LYS A 1 81  ? 14.243  13.788 23.997 1.00 10.84 ? 81  LYS A C   1 
+ATOM   603  O O   . LYS A 1 81  ? 15.151  14.613 23.808 1.00 13.04 ? 81  LYS A O   1 
+ATOM   604  C CB  . LYS A 1 81  ? 13.391  13.582 21.664 1.00 9.34  ? 81  LYS A CB  1 
+ATOM   605  C CG  . LYS A 1 81  ? 12.239  13.359 20.724 1.00 13.58 ? 81  LYS A CG  1 
+ATOM   606  C CD  . LYS A 1 81  ? 11.484  12.041 20.909 1.00 14.19 ? 81  LYS A CD  1 
+ATOM   607  C CE  . LYS A 1 81  ? 10.593  11.694 19.753 1.00 11.66 ? 81  LYS A CE  1 
+ATOM   608  N NZ  . LYS A 1 81  ? 11.345  11.044 18.668 1.00 14.39 ? 81  LYS A NZ  1 
+ATOM   609  N N   . ASN A 1 82  ? 14.221  13.007 25.024 1.00 10.96 ? 82  ASN A N   1 
+ATOM   610  C CA  . ASN A 1 82  ? 15.285  13.010 25.973 1.00 12.78 ? 82  ASN A CA  1 
+ATOM   611  C C   . ASN A 1 82  ? 15.523  14.418 26.481 1.00 18.27 ? 82  ASN A C   1 
+ATOM   612  O O   . ASN A 1 82  ? 16.661  14.851 26.724 1.00 18.66 ? 82  ASN A O   1 
+ATOM   613  C CB  . ASN A 1 82  ? 16.604  12.400 25.431 1.00 31.40 ? 82  ASN A CB  1 
+ATOM   614  C CG  . ASN A 1 82  ? 16.639  10.869 25.448 1.00 26.22 ? 82  ASN A CG  1 
+ATOM   615  O OD1 . ASN A 1 82  ? 17.456  10.251 24.730 1.00 43.05 ? 82  ASN A OD1 1 
+ATOM   616  N ND2 . ASN A 1 82  ? 15.738  10.260 26.236 1.00 41.48 ? 82  ASN A ND2 1 
+ATOM   617  N N   . GLY A 1 83  ? 14.433  15.139 26.622 1.00 16.29 ? 83  GLY A N   1 
+ATOM   618  C CA  . GLY A 1 83  ? 14.493  16.498 27.141 1.00 14.22 ? 83  GLY A CA  1 
+ATOM   619  C C   . GLY A 1 83  ? 14.704  17.616 26.176 1.00 14.99 ? 83  GLY A C   1 
+ATOM   620  O O   . GLY A 1 83  ? 14.593  18.792 26.541 1.00 16.57 ? 83  GLY A O   1 
+ATOM   621  N N   . TRP A 1 84  ? 14.963  17.300 24.928 1.00 12.57 ? 84  TRP A N   1 
+ATOM   622  C CA  . TRP A 1 84  ? 15.188  18.319 23.913 1.00 12.71 ? 84  TRP A CA  1 
+ATOM   623  C C   . TRP A 1 84  ? 13.989  18.606 23.087 1.00 9.78  ? 84  TRP A C   1 
+ATOM   624  O O   . TRP A 1 84  ? 13.243  17.721 22.704 1.00 12.50 ? 84  TRP A O   1 
+ATOM   625  C CB  . TRP A 1 84  ? 16.320  17.860 22.899 1.00 10.50 ? 84  TRP A CB  1 
+ATOM   626  C CG  . TRP A 1 84  ? 17.648  17.743 23.592 1.00 11.25 ? 84  TRP A CG  1 
+ATOM   627  C CD1 . TRP A 1 84  ? 18.213  16.583 24.048 1.00 18.76 ? 84  TRP A CD1 1 
+ATOM   628  C CD2 . TRP A 1 84  ? 18.498  18.808 24.025 1.00 12.16 ? 84  TRP A CD2 1 
+ATOM   629  N NE1 . TRP A 1 84  ? 19.362  16.867 24.740 1.00 19.14 ? 84  TRP A NE1 1 
+ATOM   630  C CE2 . TRP A 1 84  ? 19.544  18.240 24.730 1.00 31.45 ? 84  TRP A CE2 1 
+ATOM   631  C CE3 . TRP A 1 84  ? 18.456  20.198 23.874 1.00 13.69 ? 84  TRP A CE3 1 
+ATOM   632  C CZ2 . TRP A 1 84  ? 20.560  19.034 25.247 1.00 19.98 ? 84  TRP A CZ2 1 
+ATOM   633  C CZ3 . TRP A 1 84  ? 19.445  20.971 24.401 1.00 15.88 ? 84  TRP A CZ3 1 
+ATOM   634  C CH2 . TRP A 1 84  ? 20.473  20.386 25.100 1.00 18.02 ? 84  TRP A CH2 1 
+ATOM   635  N N   . GLY A 1 85  ? 13.836  19.872 22.735 1.00 10.95 ? 85  GLY A N   1 
+ATOM   636  C CA  . GLY A 1 85  ? 12.779  20.290 21.886 1.00 9.68  ? 85  GLY A CA  1 
+ATOM   637  C C   . GLY A 1 85  ? 13.105  19.941 20.480 1.00 12.14 ? 85  GLY A C   1 
+ATOM   638  O O   . GLY A 1 85  ? 14.205  19.468 20.216 1.00 14.27 ? 85  GLY A O   1 
+ATOM   639  N N   . ASP A 1 86  ? 12.156  20.136 19.617 1.00 10.04 ? 86  ASP A N   1 
+ATOM   640  C CA  . ASP A 1 86  ? 12.307  19.718 18.252 1.00 16.91 ? 86  ASP A CA  1 
+ATOM   641  C C   . ASP A 1 86  ? 13.480  20.222 17.424 1.00 14.23 ? 86  ASP A C   1 
+ATOM   642  O O   . ASP A 1 86  ? 13.848  19.580 16.461 1.00 20.44 ? 86  ASP A O   1 
+ATOM   643  C CB  . ASP A 1 86  ? 11.067  19.862 17.399 1.00 27.71 ? 86  ASP A CB  1 
+ATOM   644  C CG  . ASP A 1 86  ? 9.771   19.338 17.936 1.00 38.32 ? 86  ASP A CG  1 
+ATOM   645  O OD1 . ASP A 1 86  ? 9.629   18.444 18.763 1.00 46.48 ? 86  ASP A OD1 1 
+ATOM   646  O OD2 . ASP A 1 86  ? 8.797   19.932 17.316 1.00 41.85 ? 86  ASP A OD2 1 
+ATOM   647  N N   . ARG A 1 87  ? 13.994  21.380 17.745 1.00 16.66 ? 87  ARG A N   1 
+ATOM   648  C CA  . ARG A 1 87  ? 15.124  21.990 17.067 1.00 21.43 ? 87  ARG A CA  1 
+ATOM   649  C C   . ARG A 1 87  ? 16.422  21.766 17.789 1.00 21.87 ? 87  ARG A C   1 
+ATOM   650  O O   . ARG A 1 87  ? 17.471  22.236 17.372 1.00 22.03 ? 87  ARG A O   1 
+ATOM   651  C CB  . ARG A 1 87  ? 14.922  23.480 16.833 1.00 24.15 ? 87  ARG A CB  1 
+ATOM   652  C CG  . ARG A 1 87  ? 14.311  23.760 15.519 1.00 32.60 ? 87  ARG A CG  1 
+ATOM   653  C CD  . ARG A 1 87  ? 12.815  23.698 15.600 1.00 42.02 ? 87  ARG A CD  1 
+ATOM   654  N NE  . ARG A 1 87  ? 12.249  24.743 14.780 1.00 67.89 ? 87  ARG A NE  1 
+ATOM   655  C CZ  . ARG A 1 87  ? 12.237  24.775 13.442 1.00 73.25 ? 87  ARG A CZ  1 
+ATOM   656  N NH1 . ARG A 1 87  ? 12.758  23.802 12.665 1.00 72.54 ? 87  ARG A NH1 1 
+ATOM   657  N NH2 . ARG A 1 87  ? 11.669  25.841 12.854 1.00 72.55 ? 87  ARG A NH2 1 
+ATOM   658  N N   . GLY A 1 88  ? 16.367  21.037 18.886 1.00 14.58 ? 88  GLY A N   1 
+ATOM   659  C CA  . GLY A 1 88  ? 17.550  20.746 19.607 1.00 13.18 ? 88  GLY A CA  1 
+ATOM   660  C C   . GLY A 1 88  ? 18.144  21.875 20.375 1.00 15.70 ? 88  GLY A C   1 
+ATOM   661  O O   . GLY A 1 88  ? 19.239  21.682 20.925 1.00 21.00 ? 88  GLY A O   1 
+ATOM   662  N N   . ASN A 1 89  ? 17.452  23.010 20.439 1.00 12.90 ? 89  ASN A N   1 
+ATOM   663  C CA  . ASN A 1 89  ? 17.932  24.118 21.186 1.00 7.58  ? 89  ASN A CA  1 
+ATOM   664  C C   . ASN A 1 89  ? 17.414  24.214 22.586 1.00 14.27 ? 89  ASN A C   1 
+ATOM   665  O O   . ASN A 1 89  ? 18.118  24.549 23.509 1.00 13.38 ? 89  ASN A O   1 
+ATOM   666  C CB  . ASN A 1 89  ? 17.666  25.419 20.491 1.00 10.78 ? 89  ASN A CB  1 
+ATOM   667  C CG  . ASN A 1 89  ? 18.490  25.417 19.241 1.00 18.94 ? 89  ASN A CG  1 
+ATOM   668  O OD1 . ASN A 1 89  ? 19.676  25.094 19.257 1.00 23.93 ? 89  ASN A OD1 1 
+ATOM   669  N ND2 . ASN A 1 89  ? 17.828  25.644 18.175 1.00 20.07 ? 89  ASN A ND2 1 
+ATOM   670  N N   . GLY A 1 90  ? 16.153  23.911 22.814 1.00 12.30 ? 90  GLY A N   1 
+ATOM   671  C CA  . GLY A 1 90  ? 15.603  24.006 24.184 1.00 9.77  ? 90  GLY A CA  1 
+ATOM   672  C C   . GLY A 1 90  ? 15.682  22.729 24.945 1.00 9.02  ? 90  GLY A C   1 
+ATOM   673  O O   . GLY A 1 90  ? 15.443  21.610 24.446 1.00 12.83 ? 90  GLY A O   1 
+ATOM   674  N N   . PHE A 1 91  ? 16.025  22.858 26.173 1.00 10.91 ? 91  PHE A N   1 
+ATOM   675  C CA  . PHE A 1 91  ? 16.157  21.714 27.031 1.00 11.95 ? 91  PHE A CA  1 
+ATOM   676  C C   . PHE A 1 91  ? 15.241  21.740 28.257 1.00 14.52 ? 91  PHE A C   1 
+ATOM   677  O O   . PHE A 1 91  ? 15.127  22.777 28.939 1.00 12.45 ? 91  PHE A O   1 
+ATOM   678  C CB  . PHE A 1 91  ? 17.585  21.753 27.600 1.00 12.98 ? 91  PHE A CB  1 
+ATOM   679  C CG  . PHE A 1 91  ? 17.881  20.600 28.525 1.00 11.72 ? 91  PHE A CG  1 
+ATOM   680  C CD1 . PHE A 1 91  ? 18.155  19.333 28.011 1.00 20.79 ? 91  PHE A CD1 1 
+ATOM   681  C CD2 . PHE A 1 91  ? 17.936  20.778 29.896 1.00 15.66 ? 91  PHE A CD2 1 
+ATOM   682  C CE1 . PHE A 1 91  ? 18.424  18.272 28.860 1.00 14.40 ? 91  PHE A CE1 1 
+ATOM   683  C CE2 . PHE A 1 91  ? 18.217  19.746 30.781 1.00 17.63 ? 91  PHE A CE2 1 
+ATOM   684  C CZ  . PHE A 1 91  ? 18.459  18.488 30.228 1.00 14.95 ? 91  PHE A CZ  1 
+ATOM   685  N N   . GLY A 1 92  ? 14.603  20.610 28.570 1.00 9.63  ? 92  GLY A N   1 
+ATOM   686  C CA  . GLY A 1 92  ? 13.778  20.508 29.769 1.00 13.02 ? 92  GLY A CA  1 
+ATOM   687  C C   . GLY A 1 92  ? 12.328  20.900 29.612 1.00 8.46  ? 92  GLY A C   1 
+ATOM   688  O O   . GLY A 1 92  ? 11.879  21.443 28.595 1.00 9.68  ? 92  GLY A O   1 
+ATOM   689  N N   . LEU A 1 93  ? 11.584  20.583 30.686 1.00 10.76 ? 93  LEU A N   1 
+ATOM   690  C CA  . LEU A 1 93  ? 10.156  20.914 30.742 1.00 9.47  ? 93  LEU A CA  1 
+ATOM   691  C C   . LEU A 1 93  ? 9.916   22.394 30.434 1.00 6.82  ? 93  LEU A C   1 
+ATOM   692  O O   . LEU A 1 93  ? 8.922   22.730 29.772 1.00 10.78 ? 93  LEU A O   1 
+ATOM   693  C CB  . LEU A 1 93  ? 9.719   20.662 32.193 1.00 8.78  ? 93  LEU A CB  1 
+ATOM   694  C CG  . LEU A 1 93  ? 9.621   19.173 32.595 1.00 10.44 ? 93  LEU A CG  1 
+ATOM   695  C CD1 . LEU A 1 93  ? 9.413   19.089 34.091 1.00 10.42 ? 93  LEU A CD1 1 
+ATOM   696  C CD2 . LEU A 1 93  ? 8.501   18.493 31.857 1.00 14.25 ? 93  LEU A CD2 1 
+ATOM   697  N N   . MET A 1 94  ? 10.823  23.265 30.858 1.00 7.31  ? 94  MET A N   1 
+ATOM   698  C CA  . MET A 1 94  ? 10.748  24.732 30.676 1.00 7.83  ? 94  MET A CA  1 
+ATOM   699  C C   . MET A 1 94  ? 11.475  25.290 29.458 1.00 11.39 ? 94  MET A C   1 
+ATOM   700  O O   . MET A 1 94  ? 11.391  26.492 29.147 1.00 13.53 ? 94  MET A O   1 
+ATOM   701  C CB  . MET A 1 94  ? 11.110  25.519 31.917 1.00 10.25 ? 94  MET A CB  1 
+ATOM   702  C CG  . MET A 1 94  ? 10.228  25.204 33.136 1.00 10.78 ? 94  MET A CG  1 
+ATOM   703  S SD  . MET A 1 94  ? 10.734  26.135 34.565 1.00 12.37 ? 94  MET A SD  1 
+ATOM   704  C CE  . MET A 1 94  ? 9.977   27.710 34.164 1.00 14.31 ? 94  MET A CE  1 
+ATOM   705  N N   . GLN A 1 95  ? 12.138  24.385 28.759 1.00 9.52  ? 95  GLN A N   1 
+ATOM   706  C CA  . GLN A 1 95  ? 12.851  24.740 27.540 1.00 7.46  ? 95  GLN A CA  1 
+ATOM   707  C C   . GLN A 1 95  ? 13.842  25.899 27.633 1.00 10.76 ? 95  GLN A C   1 
+ATOM   708  O O   . GLN A 1 95  ? 13.707  26.884 26.943 1.00 13.65 ? 95  GLN A O   1 
+ATOM   709  C CB  . GLN A 1 95  ? 11.876  24.942 26.396 1.00 10.32 ? 95  GLN A CB  1 
+ATOM   710  C CG  . GLN A 1 95  ? 11.162  23.656 25.996 1.00 8.74  ? 95  GLN A CG  1 
+ATOM   711  C CD  . GLN A 1 95  ? 12.106  22.713 25.298 1.00 10.53 ? 95  GLN A CD  1 
+ATOM   712  O OE1 . GLN A 1 95  ? 12.221  22.889 24.101 1.00 12.07 ? 95  GLN A OE1 1 
+ATOM   713  N NE2 . GLN A 1 95  ? 12.667  21.733 25.981 1.00 11.63 ? 95  GLN A NE2 1 
+ATOM   714  N N   . VAL A 1 96  ? 14.822  25.756 28.475 1.00 11.03 ? 96  VAL A N   1 
+ATOM   715  C CA  . VAL A 1 96  ? 15.944  26.690 28.575 1.00 9.69  ? 96  VAL A CA  1 
+ATOM   716  C C   . VAL A 1 96  ? 16.719  26.557 27.251 1.00 12.48 ? 96  VAL A C   1 
+ATOM   717  O O   . VAL A 1 96  ? 17.050  25.461 26.764 1.00 13.91 ? 96  VAL A O   1 
+ATOM   718  C CB  . VAL A 1 96  ? 16.795  26.268 29.727 1.00 11.97 ? 96  VAL A CB  1 
+ATOM   719  C CG1 . VAL A 1 96  ? 18.110  27.031 29.779 1.00 15.44 ? 96  VAL A CG1 1 
+ATOM   720  C CG2 . VAL A 1 96  ? 16.011  26.515 31.017 1.00 16.10 ? 96  VAL A CG2 1 
+ATOM   721  N N   . ASP A 1 97  ? 16.979  27.681 26.601 1.00 9.49  ? 97  ASP A N   1 
+ATOM   722  C CA  . ASP A 1 97  ? 17.680  27.682 25.297 1.00 13.02 ? 97  ASP A CA  1 
+ATOM   723  C C   . ASP A 1 97  ? 19.189  27.622 25.480 1.00 12.94 ? 97  ASP A C   1 
+ATOM   724  O O   . ASP A 1 97  ? 19.806  28.511 26.071 1.00 11.29 ? 97  ASP A O   1 
+ATOM   725  C CB  . ASP A 1 97  ? 17.319  28.909 24.500 1.00 13.38 ? 97  ASP A CB  1 
+ATOM   726  C CG  . ASP A 1 97  ? 17.886  28.878 23.127 1.00 17.62 ? 97  ASP A CG  1 
+ATOM   727  O OD1 . ASP A 1 97  ? 18.808  28.191 22.775 1.00 23.31 ? 97  ASP A OD1 1 
+ATOM   728  O OD2 . ASP A 1 97  ? 17.152  29.565 22.346 1.00 28.38 ? 97  ASP A OD2 1 
+ATOM   729  N N   . LYS A 1 98  ? 19.752  26.522 25.007 1.00 13.78 ? 98  LYS A N   1 
+ATOM   730  C CA  . LYS A 1 98  ? 21.171  26.202 25.101 1.00 15.87 ? 98  LYS A CA  1 
+ATOM   731  C C   . LYS A 1 98  ? 22.034  27.255 24.481 1.00 18.96 ? 98  LYS A C   1 
+ATOM   732  O O   . LYS A 1 98  ? 23.187  27.387 24.902 1.00 17.53 ? 98  LYS A O   1 
+ATOM   733  C CB  . LYS A 1 98  ? 21.542  24.840 24.529 1.00 10.13 ? 98  LYS A CB  1 
+ATOM   734  C CG  . LYS A 1 98  ? 21.677  24.919 23.057 1.00 12.28 ? 98  LYS A CG  1 
+ATOM   735  C CD  . LYS A 1 98  ? 21.923  23.512 22.534 1.00 16.08 ? 98  LYS A CD  1 
+ATOM   736  C CE  . LYS A 1 98  ? 22.050  23.538 21.032 1.00 20.03 ? 98  LYS A CE  1 
+ATOM   737  N NZ  . LYS A 1 98  ? 22.334  22.171 20.532 1.00 28.67 ? 98  LYS A NZ  1 
+ATOM   738  N N   . ARG A 1 99  ? 21.471  27.994 23.558 1.00 13.42 ? 99  ARG A N   1 
+ATOM   739  C CA  . ARG A 1 99  ? 22.226  29.054 22.901 1.00 15.24 ? 99  ARG A CA  1 
+ATOM   740  C C   . ARG A 1 99  ? 22.443  30.230 23.760 1.00 23.85 ? 99  ARG A C   1 
+ATOM   741  O O   . ARG A 1 99  ? 23.407  30.962 23.553 1.00 26.39 ? 99  ARG A O   1 
+ATOM   742  C CB  . ARG A 1 99  ? 21.661  29.529 21.589 1.00 13.57 ? 99  ARG A CB  1 
+ATOM   743  C CG  . ARG A 1 99  ? 21.473  28.331 20.723 1.00 18.50 ? 99  ARG A CG  1 
+ATOM   744  C CD  . ARG A 1 99  ? 20.656  28.636 19.514 1.00 22.12 ? 99  ARG A CD  1 
+ATOM   745  N NE  . ARG A 1 99  ? 19.311  28.940 19.907 1.00 20.75 ? 99  ARG A NE  1 
+ATOM   746  C CZ  . ARG A 1 99  ? 18.383  29.214 19.064 1.00 23.81 ? 99  ARG A CZ  1 
+ATOM   747  N NH1 . ARG A 1 99  ? 18.619  29.192 17.763 1.00 25.21 ? 99  ARG A NH1 1 
+ATOM   748  N NH2 . ARG A 1 99  ? 17.179  29.512 19.584 1.00 30.98 ? 99  ARG A NH2 1 
+ATOM   749  N N   . SER A 1 100 ? 21.560  30.419 24.744 1.00 14.16 ? 100 SER A N   1 
+ATOM   750  C CA  . SER A 1 100 ? 21.649  31.564 25.643 1.00 14.97 ? 100 SER A CA  1 
+ATOM   751  C C   . SER A 1 100 ? 22.070  31.222 27.027 1.00 13.98 ? 100 SER A C   1 
+ATOM   752  O O   . SER A 1 100 ? 22.511  32.089 27.722 1.00 18.02 ? 100 SER A O   1 
+ATOM   753  C CB  . SER A 1 100 ? 20.310  32.293 25.832 1.00 15.89 ? 100 SER A CB  1 
+ATOM   754  O OG  . SER A 1 100 ? 19.716  32.641 24.628 1.00 36.76 ? 100 SER A OG  1 
+ATOM   755  N N   . HIS A 1 101 ? 21.835  29.983 27.480 1.00 14.12 ? 101 HIS A N   1 
+ATOM   756  C CA  . HIS A 1 101 ? 22.171  29.541 28.794 1.00 11.34 ? 101 HIS A CA  1 
+ATOM   757  C C   . HIS A 1 101 ? 22.643  28.103 28.748 1.00 12.34 ? 101 HIS A C   1 
+ATOM   758  O O   . HIS A 1 101 ? 22.040  27.299 28.068 1.00 19.00 ? 101 HIS A O   1 
+ATOM   759  C CB  . HIS A 1 101 ? 20.878  29.522 29.661 1.00 14.05 ? 101 HIS A CB  1 
+ATOM   760  C CG  . HIS A 1 101 ? 20.134  30.815 29.663 1.00 20.42 ? 101 HIS A CG  1 
+ATOM   761  N ND1 . HIS A 1 101 ? 20.488  31.828 30.514 1.00 23.57 ? 101 HIS A ND1 1 
+ATOM   762  C CD2 . HIS A 1 101 ? 19.107  31.231 28.912 1.00 16.84 ? 101 HIS A CD2 1 
+ATOM   763  C CE1 . HIS A 1 101 ? 19.678  32.831 30.272 1.00 20.47 ? 101 HIS A CE1 1 
+ATOM   764  N NE2 . HIS A 1 101 ? 18.836  32.524 29.311 1.00 19.92 ? 101 HIS A NE2 1 
+ATOM   765  N N   . LYS A 1 102 ? 23.693  27.751 29.481 1.00 13.27 ? 102 LYS A N   1 
+ATOM   766  C CA  . LYS A 1 102 ? 24.083  26.374 29.489 1.00 13.39 ? 102 LYS A CA  1 
+ATOM   767  C C   . LYS A 1 102 ? 23.059  25.699 30.406 1.00 10.42 ? 102 LYS A C   1 
+ATOM   768  O O   . LYS A 1 102 ? 22.868  26.122 31.544 1.00 15.66 ? 102 LYS A O   1 
+ATOM   769  C CB  . LYS A 1 102 ? 25.400  26.269 30.177 1.00 16.22 ? 102 LYS A CB  1 
+ATOM   770  C CG  . LYS A 1 102 ? 26.112  25.046 29.652 1.00 25.44 ? 102 LYS A CG  1 
+ATOM   771  C CD  . LYS A 1 102 ? 26.549  24.118 30.710 1.00 29.52 ? 102 LYS A CD  1 
+ATOM   772  C CE  . LYS A 1 102 ? 26.707  22.785 30.036 1.00 29.93 ? 102 LYS A CE  1 
+ATOM   773  N NZ  . LYS A 1 102 ? 25.584  21.918 30.364 1.00 36.72 ? 102 LYS A NZ  1 
+ATOM   774  N N   . PRO A 1 103 ? 22.466  24.647 29.936 1.00 15.76 ? 103 PRO A N   1 
+ATOM   775  C CA  . PRO A 1 103 ? 21.470  23.972 30.713 1.00 15.69 ? 103 PRO A CA  1 
+ATOM   776  C C   . PRO A 1 103 ? 21.975  23.183 31.846 1.00 18.55 ? 103 PRO A C   1 
+ATOM   777  O O   . PRO A 1 103 ? 22.940  22.474 31.712 1.00 26.19 ? 103 PRO A O   1 
+ATOM   778  C CB  . PRO A 1 103 ? 20.701  23.078 29.774 1.00 16.13 ? 103 PRO A CB  1 
+ATOM   779  C CG  . PRO A 1 103 ? 20.980  23.639 28.409 1.00 18.47 ? 103 PRO A CG  1 
+ATOM   780  C CD  . PRO A 1 103 ? 22.348  24.288 28.535 1.00 18.07 ? 103 PRO A CD  1 
+ATOM   781  N N   . GLN A 1 104 ? 21.329  23.295 32.987 1.00 13.21 ? 104 GLN A N   1 
+ATOM   782  C CA  . GLN A 1 104 ? 21.702  22.532 34.108 1.00 13.29 ? 104 GLN A CA  1 
+ATOM   783  C C   . GLN A 1 104 ? 20.652  21.462 34.449 1.00 15.98 ? 104 GLN A C   1 
+ATOM   784  O O   . GLN A 1 104 ? 19.455  21.675 34.187 1.00 18.77 ? 104 GLN A O   1 
+ATOM   785  C CB  . GLN A 1 104 ? 21.748  23.498 35.287 1.00 21.88 ? 104 GLN A CB  1 
+ATOM   786  C CG  . GLN A 1 104 ? 22.692  24.690 35.040 1.00 33.97 ? 104 GLN A CG  1 
+ATOM   787  C CD  . GLN A 1 104 ? 22.648  25.645 36.206 1.00 39.00 ? 104 GLN A CD  1 
+ATOM   788  O OE1 . GLN A 1 104 ? 23.076  26.800 36.091 1.00 42.12 ? 104 GLN A OE1 1 
+ATOM   789  N NE2 . GLN A 1 104 ? 22.100  25.161 37.319 1.00 46.37 ? 104 GLN A NE2 1 
+ATOM   790  N N   . GLY A 1 105 ? 21.122  20.349 35.031 1.00 17.47 ? 105 GLY A N   1 
+ATOM   791  C CA  . GLY A 1 105 ? 20.369  19.186 35.526 1.00 17.93 ? 105 GLY A CA  1 
+ATOM   792  C C   . GLY A 1 105 ? 19.741  18.303 34.476 1.00 19.86 ? 105 GLY A C   1 
+ATOM   793  O O   . GLY A 1 105 ? 20.009  18.450 33.286 1.00 23.85 ? 105 GLY A O   1 
+ATOM   794  N N   . THR A 1 106 ? 18.936  17.350 34.957 1.00 14.38 ? 106 THR A N   1 
+ATOM   795  C CA  . THR A 1 106 ? 18.159  16.413 34.185 1.00 14.74 ? 106 THR A CA  1 
+ATOM   796  C C   . THR A 1 106 ? 17.000  17.217 33.674 1.00 15.75 ? 106 THR A C   1 
+ATOM   797  O O   . THR A 1 106 ? 16.655  18.282 34.214 1.00 19.94 ? 106 THR A O   1 
+ATOM   798  C CB  . THR A 1 106 ? 17.622  15.255 35.063 1.00 25.80 ? 106 THR A CB  1 
+ATOM   799  O OG1 . THR A 1 106 ? 16.983  15.844 36.198 1.00 30.45 ? 106 THR A OG1 1 
+ATOM   800  C CG2 . THR A 1 106 ? 18.853  14.477 35.520 1.00 36.82 ? 106 THR A CG2 1 
+ATOM   801  N N   . TRP A 1 107 ? 16.430  16.720 32.633 1.00 13.52 ? 107 TRP A N   1 
+ATOM   802  C CA  . TRP A 1 107 ? 15.411  17.471 31.974 1.00 13.53 ? 107 TRP A CA  1 
+ATOM   803  C C   . TRP A 1 107 ? 14.096  17.693 32.696 1.00 18.89 ? 107 TRP A C   1 
+ATOM   804  O O   . TRP A 1 107 ? 13.303  18.569 32.323 1.00 15.93 ? 107 TRP A O   1 
+ATOM   805  C CB  . TRP A 1 107 ? 15.153  16.915 30.569 1.00 15.11 ? 107 TRP A CB  1 
+ATOM   806  C CG  . TRP A 1 107 ? 14.446  15.607 30.602 1.00 16.54 ? 107 TRP A CG  1 
+ATOM   807  C CD1 . TRP A 1 107 ? 15.014  14.423 30.860 1.00 27.83 ? 107 TRP A CD1 1 
+ATOM   808  C CD2 . TRP A 1 107 ? 13.038  15.367 30.462 1.00 20.46 ? 107 TRP A CD2 1 
+ATOM   809  N NE1 . TRP A 1 107 ? 14.077  13.445 30.844 1.00 20.20 ? 107 TRP A NE1 1 
+ATOM   810  C CE2 . TRP A 1 107 ? 12.840  13.983 30.614 1.00 26.80 ? 107 TRP A CE2 1 
+ATOM   811  C CE3 . TRP A 1 107 ? 11.917  16.182 30.264 1.00 18.11 ? 107 TRP A CE3 1 
+ATOM   812  C CZ2 . TRP A 1 107 ? 11.561  13.400 30.558 1.00 29.14 ? 107 TRP A CZ2 1 
+ATOM   813  C CZ3 . TRP A 1 107 ? 10.656  15.603 30.159 1.00 20.84 ? 107 TRP A CZ3 1 
+ATOM   814  C CH2 . TRP A 1 107 ? 10.481  14.231 30.339 1.00 20.62 ? 107 TRP A CH2 1 
+ATOM   815  N N   . ASN A 1 108 ? 13.840  16.881 33.677 1.00 14.60 ? 108 ASN A N   1 
+ATOM   816  C CA  . ASN A 1 108 ? 12.553  16.952 34.347 1.00 13.18 ? 108 ASN A CA  1 
+ATOM   817  C C   . ASN A 1 108 ? 12.654  16.982 35.818 1.00 20.14 ? 108 ASN A C   1 
+ATOM   818  O O   . ASN A 1 108 ? 11.678  16.615 36.489 1.00 21.85 ? 108 ASN A O   1 
+ATOM   819  C CB  . ASN A 1 108 ? 11.606  15.869 33.881 1.00 12.55 ? 108 ASN A CB  1 
+ATOM   820  C CG  . ASN A 1 108 ? 12.159  14.511 34.215 1.00 29.17 ? 108 ASN A CG  1 
+ATOM   821  O OD1 . ASN A 1 108 ? 13.301  14.369 34.679 1.00 20.40 ? 108 ASN A OD1 1 
+ATOM   822  N ND2 . ASN A 1 108 ? 11.331  13.496 33.998 1.00 26.56 ? 108 ASN A ND2 1 
+ATOM   823  N N   . GLY A 1 109 ? 13.802  17.500 36.274 1.00 15.41 ? 109 GLY A N   1 
+ATOM   824  C CA  . GLY A 1 109 ? 14.026  17.597 37.696 1.00 12.70 ? 109 GLY A CA  1 
+ATOM   825  C C   . GLY A 1 109 ? 14.033  19.013 38.239 1.00 17.18 ? 109 GLY A C   1 
+ATOM   826  O O   . GLY A 1 109 ? 13.876  20.023 37.530 1.00 17.65 ? 109 GLY A O   1 
+ATOM   827  N N   . GLU A 1 110 ? 14.241  19.074 39.539 1.00 13.57 ? 110 GLU A N   1 
+ATOM   828  C CA  . GLU A 1 110 ? 14.267  20.319 40.290 1.00 15.32 ? 110 GLU A CA  1 
+ATOM   829  C C   . GLU A 1 110 ? 15.333  21.319 39.869 1.00 12.74 ? 110 GLU A C   1 
+ATOM   830  O O   . GLU A 1 110 ? 15.118  22.538 39.879 1.00 14.64 ? 110 GLU A O   1 
+ATOM   831  C CB  . GLU A 1 110 ? 14.357  20.032 41.790 1.00 14.18 ? 110 GLU A CB  1 
+ATOM   832  C CG  . GLU A 1 110 ? 14.271  21.340 42.560 1.00 24.16 ? 110 GLU A CG  1 
+ATOM   833  C CD  . GLU A 1 110 ? 14.356  21.054 44.016 1.00 45.05 ? 110 GLU A CD  1 
+ATOM   834  O OE1 . GLU A 1 110 ? 14.444  19.914 44.394 1.00 34.73 ? 110 GLU A OE1 1 
+ATOM   835  O OE2 . GLU A 1 110 ? 14.411  22.103 44.794 1.00 32.96 ? 110 GLU A OE2 1 
+ATOM   836  N N   . VAL A 1 111 ? 16.503  20.821 39.476 1.00 16.06 ? 111 VAL A N   1 
+ATOM   837  C CA  . VAL A 1 111 ? 17.543  21.728 39.039 1.00 15.97 ? 111 VAL A CA  1 
+ATOM   838  C C   . VAL A 1 111 ? 17.152  22.467 37.803 1.00 9.36  ? 111 VAL A C   1 
+ATOM   839  O O   . VAL A 1 111 ? 17.298  23.696 37.670 1.00 14.76 ? 111 VAL A O   1 
+ATOM   840  C CB  . VAL A 1 111 ? 18.908  21.052 38.954 1.00 21.87 ? 111 VAL A CB  1 
+ATOM   841  C CG1 . VAL A 1 111 ? 19.935  21.998 38.286 1.00 18.98 ? 111 VAL A CG1 1 
+ATOM   842  C CG2 . VAL A 1 111 ? 19.352  20.760 40.371 1.00 18.07 ? 111 VAL A CG2 1 
+ATOM   843  N N   . HIS A 1 112 ? 16.588  21.767 36.890 1.00 11.68 ? 112 HIS A N   1 
+ATOM   844  C CA  . HIS A 1 112 ? 16.143  22.370 35.669 1.00 13.15 ? 112 HIS A CA  1 
+ATOM   845  C C   . HIS A 1 112 ? 15.030  23.356 35.922 1.00 12.75 ? 112 HIS A C   1 
+ATOM   846  O O   . HIS A 1 112 ? 15.059  24.482 35.453 1.00 10.80 ? 112 HIS A O   1 
+ATOM   847  C CB  . HIS A 1 112 ? 15.628  21.303 34.733 1.00 9.48  ? 112 HIS A CB  1 
+ATOM   848  C CG  . HIS A 1 112 ? 14.807  21.939 33.707 1.00 9.64  ? 112 HIS A CG  1 
+ATOM   849  N ND1 . HIS A 1 112 ? 15.335  22.718 32.726 1.00 8.60  ? 112 HIS A ND1 1 
+ATOM   850  C CD2 . HIS A 1 112 ? 13.458  21.941 33.572 1.00 8.95  ? 112 HIS A CD2 1 
+ATOM   851  C CE1 . HIS A 1 112 ? 14.324  23.100 31.971 1.00 12.54 ? 112 HIS A CE1 1 
+ATOM   852  N NE2 . HIS A 1 112 ? 13.183  22.676 32.484 1.00 11.73 ? 112 HIS A NE2 1 
+ATOM   853  N N   . ILE A 1 113 ? 14.026  22.943 36.678 1.00 13.63 ? 113 ILE A N   1 
+ATOM   854  C CA  . ILE A 1 113 ? 12.922  23.849 36.995 1.00 11.64 ? 113 ILE A CA  1 
+ATOM   855  C C   . ILE A 1 113 ? 13.419  25.073 37.681 1.00 12.74 ? 113 ILE A C   1 
+ATOM   856  O O   . ILE A 1 113 ? 12.921  26.178 37.405 1.00 13.87 ? 113 ILE A O   1 
+ATOM   857  C CB  . ILE A 1 113 ? 11.751  23.154 37.718 1.00 11.36 ? 113 ILE A CB  1 
+ATOM   858  C CG1 . ILE A 1 113 ? 11.238  22.081 36.828 1.00 14.34 ? 113 ILE A CG1 1 
+ATOM   859  C CG2 . ILE A 1 113 ? 10.598  24.144 37.976 1.00 13.20 ? 113 ILE A CG2 1 
+ATOM   860  C CD1 . ILE A 1 113 ? 10.303  21.071 37.486 1.00 24.34 ? 113 ILE A CD1 1 
+ATOM   861  N N   . THR A 1 114 ? 14.396  24.926 38.577 1.00 9.59  ? 114 THR A N   1 
+ATOM   862  C CA  . THR A 1 114 ? 14.979  26.066 39.250 1.00 12.27 ? 114 THR A CA  1 
+ATOM   863  C C   . THR A 1 114 ? 15.637  27.046 38.287 1.00 8.70  ? 114 THR A C   1 
+ATOM   864  O O   . THR A 1 114 ? 15.469  28.281 38.339 1.00 12.54 ? 114 THR A O   1 
+ATOM   865  C CB  . THR A 1 114 ? 15.969  25.577 40.294 1.00 16.79 ? 114 THR A CB  1 
+ATOM   866  O OG1 . THR A 1 114 ? 15.260  24.765 41.214 1.00 18.29 ? 114 THR A OG1 1 
+ATOM   867  C CG2 . THR A 1 114 ? 16.635  26.696 41.037 1.00 15.76 ? 114 THR A CG2 1 
+ATOM   868  N N   . GLN A 1 115 ? 16.418  26.499 37.361 1.00 14.47 ? 115 GLN A N   1 
+ATOM   869  C CA  . GLN A 1 115 ? 17.100  27.305 36.370 1.00 11.89 ? 115 GLN A CA  1 
+ATOM   870  C C   . GLN A 1 115 ? 16.116  28.049 35.546 1.00 10.04 ? 115 GLN A C   1 
+ATOM   871  O O   . GLN A 1 115 ? 16.255  29.286 35.373 1.00 12.53 ? 115 GLN A O   1 
+ATOM   872  C CB  . GLN A 1 115 ? 18.025  26.456 35.474 1.00 13.92 ? 115 GLN A CB  1 
+ATOM   873  C CG  . GLN A 1 115 ? 18.762  27.408 34.521 1.00 13.13 ? 115 GLN A CG  1 
+ATOM   874  C CD  . GLN A 1 115 ? 19.741  26.765 33.560 1.00 20.03 ? 115 GLN A CD  1 
+ATOM   875  O OE1 . GLN A 1 115 ? 20.708  27.396 33.086 1.00 21.15 ? 115 GLN A OE1 1 
+ATOM   876  N NE2 . GLN A 1 115 ? 19.444  25.538 33.233 1.00 12.41 ? 115 GLN A NE2 1 
+ATOM   877  N N   . GLY A 1 116 ? 15.103  27.358 35.030 1.00 11.50 ? 116 GLY A N   1 
+ATOM   878  C CA  . GLY A 1 116 ? 14.100  28.039 34.237 1.00 8.68  ? 116 GLY A CA  1 
+ATOM   879  C C   . GLY A 1 116 ? 13.343  29.144 34.982 1.00 11.05 ? 116 GLY A C   1 
+ATOM   880  O O   . GLY A 1 116 ? 13.121  30.246 34.478 1.00 10.90 ? 116 GLY A O   1 
+ATOM   881  N N   . THR A 1 117 ? 13.001  28.867 36.246 1.00 11.99 ? 117 THR A N   1 
+ATOM   882  C CA  . THR A 1 117 ? 12.277  29.821 37.089 1.00 12.94 ? 117 THR A CA  1 
+ATOM   883  C C   . THR A 1 117 ? 13.179  30.990 37.396 1.00 15.06 ? 117 THR A C   1 
+ATOM   884  O O   . THR A 1 117 ? 12.718  32.134 37.458 1.00 13.76 ? 117 THR A O   1 
+ATOM   885  C CB  . THR A 1 117 ? 11.648  29.112 38.299 1.00 14.92 ? 117 THR A CB  1 
+ATOM   886  O OG1 . THR A 1 117 ? 10.813  28.124 37.807 1.00 11.79 ? 117 THR A OG1 1 
+ATOM   887  C CG2 . THR A 1 117 ? 10.740  30.049 39.047 1.00 13.01 ? 117 THR A CG2 1 
+ATOM   888  N N   . THR A 1 118 ? 14.489  30.716 37.511 1.00 13.38 ? 118 THR A N   1 
+ATOM   889  C CA  . THR A 1 118 ? 15.414  31.780 37.770 1.00 9.58  ? 118 THR A CA  1 
+ATOM   890  C C   . THR A 1 118 ? 15.511  32.710 36.629 1.00 9.36  ? 118 THR A C   1 
+ATOM   891  O O   . THR A 1 118 ? 15.561  33.959 36.750 1.00 14.92 ? 118 THR A O   1 
+ATOM   892  C CB  . THR A 1 118 ? 16.772  31.273 38.289 1.00 13.80 ? 118 THR A CB  1 
+ATOM   893  O OG1 . THR A 1 118 ? 16.541  30.629 39.509 1.00 17.82 ? 118 THR A OG1 1 
+ATOM   894  C CG2 . THR A 1 118 ? 17.722  32.430 38.529 1.00 17.56 ? 118 THR A CG2 1 
+ATOM   895  N N   . ILE A 1 119 ? 15.504  32.149 35.448 1.00 11.05 ? 119 ILE A N   1 
+ATOM   896  C CA  . ILE A 1 119 ? 15.590  32.984 34.294 1.00 12.16 ? 119 ILE A CA  1 
+ATOM   897  C C   . ILE A 1 119 ? 14.338  33.857 34.254 1.00 15.42 ? 119 ILE A C   1 
+ATOM   898  O O   . ILE A 1 119 ? 14.390  35.046 33.925 1.00 14.32 ? 119 ILE A O   1 
+ATOM   899  C CB  . ILE A 1 119 ? 15.885  32.160 33.029 1.00 14.01 ? 119 ILE A CB  1 
+ATOM   900  C CG1 . ILE A 1 119 ? 17.304  31.541 33.020 1.00 17.39 ? 119 ILE A CG1 1 
+ATOM   901  C CG2 . ILE A 1 119 ? 15.647  32.931 31.747 1.00 17.00 ? 119 ILE A CG2 1 
+ATOM   902  C CD1 . ILE A 1 119 ? 17.492  30.338 32.087 1.00 14.82 ? 119 ILE A CD1 1 
+ATOM   903  N N   . LEU A 1 120 ? 13.192  33.268 34.560 1.00 12.47 ? 120 LEU A N   1 
+ATOM   904  C CA  . LEU A 1 120 ? 11.961  34.049 34.541 1.00 7.41  ? 120 LEU A CA  1 
+ATOM   905  C C   . LEU A 1 120 ? 11.994  35.187 35.520 1.00 6.42  ? 120 LEU A C   1 
+ATOM   906  O O   . LEU A 1 120 ? 11.643  36.355 35.213 1.00 9.78  ? 120 LEU A O   1 
+ATOM   907  C CB  . LEU A 1 120 ? 10.740  33.164 34.887 1.00 14.98 ? 120 LEU A CB  1 
+ATOM   908  C CG  . LEU A 1 120 ? 9.421   33.977 35.154 1.00 15.58 ? 120 LEU A CG  1 
+ATOM   909  C CD1 . LEU A 1 120 ? 8.833   34.560 33.888 1.00 12.77 ? 120 LEU A CD1 1 
+ATOM   910  C CD2 . LEU A 1 120 ? 8.393   33.037 35.811 1.00 21.28 ? 120 LEU A CD2 1 
+ATOM   911  N N   . ILE A 1 121 ? 12.409  34.909 36.727 1.00 11.23 ? 121 ILE A N   1 
+ATOM   912  C CA  . ILE A 1 121 ? 12.481  35.970 37.743 1.00 14.14 ? 121 ILE A CA  1 
+ATOM   913  C C   . ILE A 1 121 ? 13.390  37.105 37.307 1.00 14.85 ? 121 ILE A C   1 
+ATOM   914  O O   . ILE A 1 121 ? 13.098  38.307 37.432 1.00 14.23 ? 121 ILE A O   1 
+ATOM   915  C CB  . ILE A 1 121 ? 12.909  35.371 39.056 1.00 15.11 ? 121 ILE A CB  1 
+ATOM   916  C CG1 . ILE A 1 121 ? 11.835  34.451 39.602 1.00 17.84 ? 121 ILE A CG1 1 
+ATOM   917  C CG2 . ILE A 1 121 ? 13.181  36.482 40.048 1.00 19.78 ? 121 ILE A CG2 1 
+ATOM   918  C CD1 . ILE A 1 121 ? 12.411  33.635 40.735 1.00 32.00 ? 121 ILE A CD1 1 
+ATOM   919  N N   . ASN A 1 122 ? 14.530  36.731 36.710 1.00 16.54 ? 122 ASN A N   1 
+ATOM   920  C CA  . ASN A 1 122 ? 15.425  37.778 36.240 1.00 16.50 ? 122 ASN A CA  1 
+ATOM   921  C C   . ASN A 1 122 ? 14.773  38.658 35.228 1.00 11.42 ? 122 ASN A C   1 
+ATOM   922  O O   . ASN A 1 122 ? 14.985  39.894 35.181 1.00 15.65 ? 122 ASN A O   1 
+ATOM   923  C CB  . ASN A 1 122 ? 16.765  37.228 35.715 1.00 15.19 ? 122 ASN A CB  1 
+ATOM   924  C CG  . ASN A 1 122 ? 17.606  36.496 36.761 1.00 32.88 ? 122 ASN A CG  1 
+ATOM   925  O OD1 . ASN A 1 122 ? 18.306  35.487 36.495 1.00 46.07 ? 122 ASN A OD1 1 
+ATOM   926  N ND2 . ASN A 1 122 ? 17.538  36.978 37.985 1.00 28.52 ? 122 ASN A ND2 1 
+ATOM   927  N N   . PHE A 1 123 ? 13.945  38.097 34.395 1.00 10.54 ? 123 PHE A N   1 
+ATOM   928  C CA  . PHE A 1 123 ? 13.208  38.874 33.434 1.00 8.25  ? 123 PHE A CA  1 
+ATOM   929  C C   . PHE A 1 123 ? 12.161  39.761 34.147 1.00 14.51 ? 123 PHE A C   1 
+ATOM   930  O O   . PHE A 1 123 ? 11.968  40.953 33.810 1.00 13.76 ? 123 PHE A O   1 
+ATOM   931  C CB  . PHE A 1 123 ? 12.547  37.990 32.413 1.00 10.12 ? 123 PHE A CB  1 
+ATOM   932  C CG  . PHE A 1 123 ? 13.474  37.532 31.306 1.00 14.02 ? 123 PHE A CG  1 
+ATOM   933  C CD1 . PHE A 1 123 ? 14.188  38.483 30.591 1.00 17.42 ? 123 PHE A CD1 1 
+ATOM   934  C CD2 . PHE A 1 123 ? 13.586  36.184 30.963 1.00 15.13 ? 123 PHE A CD2 1 
+ATOM   935  C CE1 . PHE A 1 123 ? 15.010  38.096 29.536 1.00 15.71 ? 123 PHE A CE1 1 
+ATOM   936  C CE2 . PHE A 1 123 ? 14.394  35.776 29.898 1.00 15.46 ? 123 PHE A CE2 1 
+ATOM   937  C CZ  . PHE A 1 123 ? 15.120  36.746 29.213 1.00 14.54 ? 123 PHE A CZ  1 
+ATOM   938  N N   . ILE A 1 124 ? 11.494  39.200 35.163 1.00 18.55 ? 124 ILE A N   1 
+ATOM   939  C CA  . ILE A 1 124 ? 10.524  39.972 35.969 1.00 14.84 ? 124 ILE A CA  1 
+ATOM   940  C C   . ILE A 1 124 ? 11.217  41.185 36.546 1.00 14.59 ? 124 ILE A C   1 
+ATOM   941  O O   . ILE A 1 124 ? 10.748  42.321 36.415 1.00 16.32 ? 124 ILE A O   1 
+ATOM   942  C CB  . ILE A 1 124 ? 9.771   39.177 37.043 1.00 17.94 ? 124 ILE A CB  1 
+ATOM   943  C CG1 . ILE A 1 124 ? 8.936   38.083 36.398 1.00 17.25 ? 124 ILE A CG1 1 
+ATOM   944  C CG2 . ILE A 1 124 ? 8.823   40.097 37.839 1.00 18.31 ? 124 ILE A CG2 1 
+ATOM   945  C CD1 . ILE A 1 124 ? 8.634   37.017 37.423 1.00 18.45 ? 124 ILE A CD1 1 
+ATOM   946  N N   . LYS A 1 125 ? 12.359  40.959 37.154 1.00 14.56 ? 125 LYS A N   1 
+ATOM   947  C CA  . LYS A 1 125 ? 13.075  42.080 37.678 1.00 13.05 ? 125 LYS A CA  1 
+ATOM   948  C C   . LYS A 1 125 ? 13.496  43.091 36.698 1.00 13.41 ? 125 LYS A C   1 
+ATOM   949  O O   . LYS A 1 125 ? 13.503  44.280 36.992 1.00 17.93 ? 125 LYS A O   1 
+ATOM   950  C CB  . LYS A 1 125 ? 14.255  41.594 38.391 1.00 18.74 ? 125 LYS A CB  1 
+ATOM   951  C CG  . LYS A 1 125 ? 13.785  40.893 39.642 1.00 26.06 ? 125 LYS A CG  1 
+ATOM   952  C CD  . LYS A 1 125 ? 14.813  39.859 40.022 1.00 33.75 ? 125 LYS A CD  1 
+ATOM   953  C CE  . LYS A 1 125 ? 14.718  39.440 41.460 1.00 42.60 ? 125 LYS A CE  1 
+ATOM   954  N NZ  . LYS A 1 125 ? 15.368  40.453 42.262 1.00 45.95 ? 125 LYS A NZ  1 
+ATOM   955  N N   . THR A 1 126 ? 13.895  42.668 35.534 1.00 14.18 ? 126 THR A N   1 
+ATOM   956  C CA  . THR A 1 126 ? 14.263  43.632 34.537 1.00 14.74 ? 126 THR A CA  1 
+ATOM   957  C C   . THR A 1 126 ? 13.083  44.496 34.184 1.00 21.48 ? 126 THR A C   1 
+ATOM   958  O O   . THR A 1 126 ? 13.180  45.706 34.026 1.00 14.48 ? 126 THR A O   1 
+ATOM   959  C CB  . THR A 1 126 ? 14.736  42.843 33.314 1.00 18.24 ? 126 THR A CB  1 
+ATOM   960  O OG1 . THR A 1 126 ? 15.903  42.159 33.700 1.00 18.95 ? 126 THR A OG1 1 
+ATOM   961  C CG2 . THR A 1 126 ? 15.033  43.748 32.138 1.00 20.80 ? 126 THR A CG2 1 
+ATOM   962  N N   . ILE A 1 127 ? 11.955  43.854 34.000 1.00 13.78 ? 127 ILE A N   1 
+ATOM   963  C CA  . ILE A 1 127 ? 10.740  44.582 33.660 1.00 12.46 ? 127 ILE A CA  1 
+ATOM   964  C C   . ILE A 1 127 ? 10.312  45.553 34.781 1.00 12.48 ? 127 ILE A C   1 
+ATOM   965  O O   . ILE A 1 127 ? 9.837   46.683 34.527 1.00 14.90 ? 127 ILE A O   1 
+ATOM   966  C CB  . ILE A 1 127 ? 9.625   43.587 33.277 1.00 18.12 ? 127 ILE A CB  1 
+ATOM   967  C CG1 . ILE A 1 127 ? 9.950   42.798 31.996 1.00 22.77 ? 127 ILE A CG1 1 
+ATOM   968  C CG2 . ILE A 1 127 ? 8.247   44.246 33.189 1.00 17.55 ? 127 ILE A CG2 1 
+ATOM   969  C CD1 . ILE A 1 127 ? 10.309  43.615 30.755 1.00 21.99 ? 127 ILE A CD1 1 
+ATOM   970  N N   . GLN A 1 128 ? 10.500  45.132 36.018 1.00 12.41 ? 128 GLN A N   1 
+ATOM   971  C CA  . GLN A 1 128 ? 10.153  46.000 37.146 1.00 14.64 ? 128 GLN A CA  1 
+ATOM   972  C C   . GLN A 1 128 ? 10.900  47.320 37.093 1.00 24.27 ? 128 GLN A C   1 
+ATOM   973  O O   . GLN A 1 128 ? 10.345  48.392 37.354 1.00 18.67 ? 128 GLN A O   1 
+ATOM   974  C CB  . GLN A 1 128 ? 10.327  45.327 38.502 1.00 14.66 ? 128 GLN A CB  1 
+ATOM   975  C CG  . GLN A 1 128 ? 9.420   44.094 38.724 1.00 16.55 ? 128 GLN A CG  1 
+ATOM   976  C CD  . GLN A 1 128 ? 9.551   43.425 40.078 1.00 20.25 ? 128 GLN A CD  1 
+ATOM   977  O OE1 . GLN A 1 128 ? 8.700   42.606 40.564 1.00 25.50 ? 128 GLN A OE1 1 
+ATOM   978  N NE2 . GLN A 1 128 ? 10.701  43.682 40.657 1.00 19.09 ? 128 GLN A NE2 1 
+ATOM   979  N N   . LYS A 1 129 ? 12.171  47.232 36.694 1.00 19.51 ? 129 LYS A N   1 
+ATOM   980  C CA  . LYS A 1 129 ? 13.006  48.404 36.606 1.00 21.63 ? 129 LYS A CA  1 
+ATOM   981  C C   . LYS A 1 129 ? 12.730  49.242 35.412 1.00 16.08 ? 129 LYS A C   1 
+ATOM   982  O O   . LYS A 1 129 ? 12.833  50.489 35.415 1.00 19.05 ? 129 LYS A O   1 
+ATOM   983  C CB  . LYS A 1 129 ? 14.480  48.083 36.720 1.00 19.94 ? 129 LYS A CB  1 
+ATOM   984  C CG  . LYS A 1 129 ? 14.839  47.364 37.993 1.00 33.50 ? 129 LYS A CG  1 
+ATOM   985  C CD  . LYS A 1 129 ? 16.259  46.803 37.891 1.00 60.34 ? 129 LYS A CD  1 
+ATOM   986  C CE  . LYS A 1 129 ? 16.409  45.375 38.413 1.00 72.03 ? 129 LYS A CE  1 
+ATOM   987  N NZ  . LYS A 1 129 ? 17.035  44.427 37.444 1.00 58.27 ? 129 LYS A NZ  1 
+ATOM   988  N N   . LYS A 1 130 ? 12.334  48.539 34.383 1.00 14.47 ? 130 LYS A N   1 
+ATOM   989  C CA  . LYS A 1 130 ? 12.069  49.179 33.159 1.00 14.14 ? 130 LYS A CA  1 
+ATOM   990  C C   . LYS A 1 130 ? 10.768  49.961 33.190 1.00 32.06 ? 130 LYS A C   1 
+ATOM   991  O O   . LYS A 1 130 ? 10.676  51.042 32.598 1.00 19.18 ? 130 LYS A O   1 
+ATOM   992  C CB  . LYS A 1 130 ? 12.156  48.111 32.079 1.00 13.94 ? 130 LYS A CB  1 
+ATOM   993  C CG  . LYS A 1 130 ? 11.876  48.584 30.688 1.00 16.19 ? 130 LYS A CG  1 
+ATOM   994  C CD  . LYS A 1 130 ? 12.200  47.539 29.639 1.00 15.46 ? 130 LYS A CD  1 
+ATOM   995  C CE  . LYS A 1 130 ? 12.162  48.089 28.252 1.00 17.42 ? 130 LYS A CE  1 
+ATOM   996  N NZ  . LYS A 1 130 ? 12.361  47.043 27.267 1.00 17.97 ? 130 LYS A NZ  1 
+ATOM   997  N N   . PHE A 1 131 ? 9.750   49.402 33.869 1.00 17.15 ? 131 PHE A N   1 
+ATOM   998  C CA  . PHE A 1 131 ? 8.436   50.059 33.955 1.00 17.51 ? 131 PHE A CA  1 
+ATOM   999  C C   . PHE A 1 131 ? 7.975   50.154 35.394 1.00 19.50 ? 131 PHE A C   1 
+ATOM   1000 O O   . PHE A 1 131 ? 7.128   49.406 35.873 1.00 16.50 ? 131 PHE A O   1 
+ATOM   1001 C CB  . PHE A 1 131 ? 7.442   49.164 33.257 1.00 13.65 ? 131 PHE A CB  1 
+ATOM   1002 C CG  . PHE A 1 131 ? 7.700   49.105 31.791 1.00 17.26 ? 131 PHE A CG  1 
+ATOM   1003 C CD1 . PHE A 1 131 ? 7.455   50.209 30.994 1.00 15.03 ? 131 PHE A CD1 1 
+ATOM   1004 C CD2 . PHE A 1 131 ? 8.182   47.923 31.229 1.00 17.10 ? 131 PHE A CD2 1 
+ATOM   1005 C CE1 . PHE A 1 131 ? 7.677   50.161 29.630 1.00 22.71 ? 131 PHE A CE1 1 
+ATOM   1006 C CE2 . PHE A 1 131 ? 8.444   47.876 29.868 1.00 15.12 ? 131 PHE A CE2 1 
+ATOM   1007 C CZ  . PHE A 1 131 ? 8.183   48.982 29.077 1.00 17.04 ? 131 PHE A CZ  1 
+ATOM   1008 N N   . PRO A 1 132 ? 8.553   51.054 36.122 1.00 17.40 ? 132 PRO A N   1 
+ATOM   1009 C CA  . PRO A 1 132 ? 8.225   51.136 37.521 1.00 23.50 ? 132 PRO A CA  1 
+ATOM   1010 C C   . PRO A 1 132 ? 6.878   51.781 37.873 1.00 17.48 ? 132 PRO A C   1 
+ATOM   1011 O O   . PRO A 1 132 ? 6.467   51.801 39.033 1.00 30.24 ? 132 PRO A O   1 
+ATOM   1012 C CB  . PRO A 1 132 ? 9.430   51.788 38.162 1.00 35.59 ? 132 PRO A CB  1 
+ATOM   1013 C CG  . PRO A 1 132 ? 10.215  52.465 37.045 1.00 34.69 ? 132 PRO A CG  1 
+ATOM   1014 C CD  . PRO A 1 132 ? 9.739   51.903 35.737 1.00 20.55 ? 132 PRO A CD  1 
+ATOM   1015 N N   . SER A 1 133 ? 6.180   52.303 36.889 1.00 19.51 ? 133 SER A N   1 
+ATOM   1016 C CA  . SER A 1 133 ? 4.864   52.875 37.130 1.00 22.40 ? 133 SER A CA  1 
+ATOM   1017 C C   . SER A 1 133 ? 3.769   51.832 36.852 1.00 19.13 ? 133 SER A C   1 
+ATOM   1018 O O   . SER A 1 133 ? 2.589   52.112 36.891 1.00 22.74 ? 133 SER A O   1 
+ATOM   1019 C CB  . SER A 1 133 ? 4.695   54.063 36.227 1.00 24.65 ? 133 SER A CB  1 
+ATOM   1020 O OG  . SER A 1 133 ? 4.234   53.586 34.985 1.00 40.84 ? 133 SER A OG  1 
+ATOM   1021 N N   . TRP A 1 134 ? 4.147   50.594 36.516 1.00 16.56 ? 134 TRP A N   1 
+ATOM   1022 C CA  . TRP A 1 134 ? 3.183   49.526 36.320 1.00 16.53 ? 134 TRP A CA  1 
+ATOM   1023 C C   . TRP A 1 134 ? 2.885   48.880 37.676 1.00 12.68 ? 134 TRP A C   1 
+ATOM   1024 O O   . TRP A 1 134 ? 3.611   48.939 38.648 1.00 15.86 ? 134 TRP A O   1 
+ATOM   1025 C CB  . TRP A 1 134 ? 3.741   48.367 35.417 1.00 14.34 ? 134 TRP A CB  1 
+ATOM   1026 C CG  . TRP A 1 134 ? 3.815   48.705 33.956 1.00 14.29 ? 134 TRP A CG  1 
+ATOM   1027 C CD1 . TRP A 1 134 ? 3.614   49.917 33.375 1.00 14.19 ? 134 TRP A CD1 1 
+ATOM   1028 C CD2 . TRP A 1 134 ? 4.208   47.807 32.905 1.00 16.34 ? 134 TRP A CD2 1 
+ATOM   1029 N NE1 . TRP A 1 134 ? 3.857   49.843 32.012 1.00 18.38 ? 134 TRP A NE1 1 
+ATOM   1030 C CE2 . TRP A 1 134 ? 4.221   48.543 31.717 1.00 14.27 ? 134 TRP A CE2 1 
+ATOM   1031 C CE3 . TRP A 1 134 ? 4.558   46.441 32.891 1.00 17.79 ? 134 TRP A CE3 1 
+ATOM   1032 C CZ2 . TRP A 1 134 ? 4.570   47.935 30.543 1.00 14.11 ? 134 TRP A CZ2 1 
+ATOM   1033 C CZ3 . TRP A 1 134 ? 4.887   45.824 31.723 1.00 13.52 ? 134 TRP A CZ3 1 
+ATOM   1034 C CH2 . TRP A 1 134 ? 4.861   46.584 30.591 1.00 10.13 ? 134 TRP A CH2 1 
+ATOM   1035 N N   . THR A 1 135 ? 1.782   48.142 37.744 1.00 14.31 ? 135 THR A N   1 
+ATOM   1036 C CA  . THR A 1 135 ? 1.410   47.415 38.922 1.00 13.27 ? 135 THR A CA  1 
+ATOM   1037 C C   . THR A 1 135 ? 2.223   46.120 38.901 1.00 14.57 ? 135 THR A C   1 
+ATOM   1038 O O   . THR A 1 135 ? 2.803   45.691 37.928 1.00 14.87 ? 135 THR A O   1 
+ATOM   1039 C CB  . THR A 1 135 ? -0.102  47.083 38.977 1.00 13.30 ? 135 THR A CB  1 
+ATOM   1040 O OG1 . THR A 1 135 ? -0.284  46.016 38.106 1.00 16.39 ? 135 THR A OG1 1 
+ATOM   1041 C CG2 . THR A 1 135 ? -1.069  48.217 38.638 1.00 13.04 ? 135 THR A CG2 1 
+ATOM   1042 N N   . LYS A 1 136 ? 2.373   45.494 40.003 1.00 15.05 ? 136 LYS A N   1 
+ATOM   1043 C CA  . LYS A 1 136 ? 3.143   44.289 40.100 1.00 13.03 ? 136 LYS A CA  1 
+ATOM   1044 C C   . LYS A 1 136 ? 2.657   43.223 39.192 1.00 17.74 ? 136 LYS A C   1 
+ATOM   1045 O O   . LYS A 1 136 ? 3.443   42.476 38.652 1.00 12.53 ? 136 LYS A O   1 
+ATOM   1046 C CB  . LYS A 1 136 ? 3.106   43.798 41.528 1.00 16.00 ? 136 LYS A CB  1 
+ATOM   1047 C CG  . LYS A 1 136 ? 4.306   42.969 41.864 1.00 34.19 ? 136 LYS A CG  1 
+ATOM   1048 C CD  . LYS A 1 136 ? 4.926   43.445 43.131 1.00 33.99 ? 136 LYS A CD  1 
+ATOM   1049 C CE  . LYS A 1 136 ? 4.166   42.752 44.225 1.00 39.86 ? 136 LYS A CE  1 
+ATOM   1050 N NZ  . LYS A 1 136 ? 4.961   42.624 45.420 1.00 57.75 ? 136 LYS A NZ  1 
+ATOM   1051 N N   . ASP A 1 137 ? 1.345   43.106 39.045 1.00 15.21 ? 137 ASP A N   1 
+ATOM   1052 C CA  . ASP A 1 137 ? 0.748   42.079 38.223 1.00 16.58 ? 137 ASP A CA  1 
+ATOM   1053 C C   . ASP A 1 137 ? 1.039   42.317 36.785 1.00 14.57 ? 137 ASP A C   1 
+ATOM   1054 O O   . ASP A 1 137 ? 1.232   41.388 36.031 1.00 14.56 ? 137 ASP A O   1 
+ATOM   1055 C CB  . ASP A 1 137 ? -0.773  41.979 38.475 1.00 22.62 ? 137 ASP A CB  1 
+ATOM   1056 C CG  . ASP A 1 137 ? -1.137  41.870 39.923 1.00 19.75 ? 137 ASP A CG  1 
+ATOM   1057 O OD1 . ASP A 1 137 ? -0.451  40.954 40.571 1.00 16.06 ? 137 ASP A OD1 1 
+ATOM   1058 O OD2 . ASP A 1 137 ? -1.986  42.575 40.432 1.00 31.91 ? 137 ASP A OD2 1 
+ATOM   1059 N N   . GLN A 1 138 ? 1.083   43.575 36.427 1.00 9.90  ? 138 GLN A N   1 
+ATOM   1060 C CA  . GLN A 1 138 ? 1.406   43.932 35.083 1.00 7.85  ? 138 GLN A CA  1 
+ATOM   1061 C C   . GLN A 1 138 ? 2.881   43.553 34.760 1.00 10.85 ? 138 GLN A C   1 
+ATOM   1062 O O   . GLN A 1 138 ? 3.220   43.114 33.627 1.00 13.12 ? 138 GLN A O   1 
+ATOM   1063 C CB  . GLN A 1 138 ? 1.255   45.464 34.902 1.00 10.92 ? 138 GLN A CB  1 
+ATOM   1064 C CG  . GLN A 1 138 ? -0.241  45.859 34.722 1.00 13.88 ? 138 GLN A CG  1 
+ATOM   1065 C CD  . GLN A 1 138 ? -0.426  47.355 34.471 1.00 19.21 ? 138 GLN A CD  1 
+ATOM   1066 O OE1 . GLN A 1 138 ? -1.080  47.805 33.537 1.00 40.32 ? 138 GLN A OE1 1 
+ATOM   1067 N NE2 . GLN A 1 138 ? 0.248   48.131 35.252 1.00 10.67 ? 138 GLN A NE2 1 
+ATOM   1068 N N   . GLN A 1 139 ? 3.732   43.775 35.737 1.00 10.97 ? 139 GLN A N   1 
+ATOM   1069 C CA  . GLN A 1 139 ? 5.166   43.480 35.620 1.00 11.34 ? 139 GLN A CA  1 
+ATOM   1070 C C   . GLN A 1 139 ? 5.348   42.011 35.458 1.00 15.03 ? 139 GLN A C   1 
+ATOM   1071 O O   . GLN A 1 139 ? 6.205   41.553 34.701 1.00 13.36 ? 139 GLN A O   1 
+ATOM   1072 C CB  . GLN A 1 139 ? 6.000   44.019 36.744 1.00 9.59  ? 139 GLN A CB  1 
+ATOM   1073 C CG  . GLN A 1 139 ? 5.984   45.575 36.754 1.00 11.41 ? 139 GLN A CG  1 
+ATOM   1074 C CD  . GLN A 1 139 ? 6.363   46.211 38.066 1.00 13.09 ? 139 GLN A CD  1 
+ATOM   1075 O OE1 . GLN A 1 139 ? 6.349   45.576 39.123 1.00 16.98 ? 139 GLN A OE1 1 
+ATOM   1076 N NE2 . GLN A 1 139 ? 6.680   47.506 38.031 1.00 16.26 ? 139 GLN A NE2 1 
+ATOM   1077 N N   . LEU A 1 140 ? 4.544   41.241 36.145 1.00 13.32 ? 140 LEU A N   1 
+ATOM   1078 C CA  . LEU A 1 140 ? 4.617   39.756 36.020 1.00 10.73 ? 140 LEU A CA  1 
+ATOM   1079 C C   . LEU A 1 140 ? 4.310   39.334 34.605 1.00 11.71 ? 140 LEU A C   1 
+ATOM   1080 O O   . LEU A 1 140 ? 4.966   38.467 33.997 1.00 12.90 ? 140 LEU A O   1 
+ATOM   1081 C CB  . LEU A 1 140 ? 3.668   39.083 37.052 1.00 10.99 ? 140 LEU A CB  1 
+ATOM   1082 C CG  . LEU A 1 140 ? 3.494   37.588 36.920 1.00 14.62 ? 140 LEU A CG  1 
+ATOM   1083 C CD1 . LEU A 1 140 ? 4.814   36.901 37.152 1.00 11.35 ? 140 LEU A CD1 1 
+ATOM   1084 C CD2 . LEU A 1 140 ? 2.534   37.211 38.069 1.00 15.80 ? 140 LEU A CD2 1 
+ATOM   1085 N N   . LYS A 1 141 ? 3.259   39.920 34.056 1.00 9.28  ? 141 LYS A N   1 
+ATOM   1086 C CA  . LYS A 1 141 ? 2.898   39.628 32.731 1.00 10.10 ? 141 LYS A CA  1 
+ATOM   1087 C C   . LYS A 1 141 ? 4.073   39.924 31.781 1.00 12.14 ? 141 LYS A C   1 
+ATOM   1088 O O   . LYS A 1 141 ? 4.397   39.088 30.920 1.00 11.64 ? 141 LYS A O   1 
+ATOM   1089 C CB  . LYS A 1 141 ? 1.614   40.363 32.335 1.00 8.82  ? 141 LYS A CB  1 
+ATOM   1090 C CG  . LYS A 1 141 ? 0.974   39.794 31.105 1.00 10.82 ? 141 LYS A CG  1 
+ATOM   1091 C CD  . LYS A 1 141 ? -0.216  40.597 30.569 1.00 10.76 ? 141 LYS A CD  1 
+ATOM   1092 C CE  . LYS A 1 141 ? -0.929  39.858 29.454 1.00 14.39 ? 141 LYS A CE  1 
+ATOM   1093 N NZ  . LYS A 1 141 ? -2.101  40.577 28.908 1.00 15.09 ? 141 LYS A NZ  1 
+ATOM   1094 N N   . GLY A 1 142 ? 4.624   41.130 31.930 1.00 12.38 ? 142 GLY A N   1 
+ATOM   1095 C CA  . GLY A 1 142 ? 5.742   41.594 31.099 1.00 12.66 ? 142 GLY A CA  1 
+ATOM   1096 C C   . GLY A 1 142 ? 6.881   40.616 31.217 1.00 11.62 ? 142 GLY A C   1 
+ATOM   1097 O O   . GLY A 1 142 ? 7.495   40.215 30.210 1.00 12.18 ? 142 GLY A O   1 
+ATOM   1098 N N   . GLY A 1 143 ? 7.159   40.169 32.418 1.00 9.74  ? 143 GLY A N   1 
+ATOM   1099 C CA  . GLY A 1 143 ? 8.218   39.202 32.657 1.00 14.48 ? 143 GLY A CA  1 
+ATOM   1100 C C   . GLY A 1 143 ? 8.051   37.904 31.920 1.00 13.81 ? 143 GLY A C   1 
+ATOM   1101 O O   . GLY A 1 143 ? 9.021   37.355 31.382 1.00 12.19 ? 143 GLY A O   1 
+ATOM   1102 N N   . ILE A 1 144 ? 6.846   37.409 31.898 1.00 8.39  ? 144 ILE A N   1 
+ATOM   1103 C CA  . ILE A 1 144 ? 6.557   36.181 31.246 1.00 6.98  ? 144 ILE A CA  1 
+ATOM   1104 C C   . ILE A 1 144 ? 6.741   36.370 29.785 1.00 8.01  ? 144 ILE A C   1 
+ATOM   1105 O O   . ILE A 1 144 ? 7.173   35.506 29.060 1.00 11.88 ? 144 ILE A O   1 
+ATOM   1106 C CB  . ILE A 1 144 ? 5.128   35.759 31.589 1.00 9.85  ? 144 ILE A CB  1 
+ATOM   1107 C CG1 . ILE A 1 144 ? 4.967   35.475 33.057 1.00 9.90  ? 144 ILE A CG1 1 
+ATOM   1108 C CG2 . ILE A 1 144 ? 4.574   34.630 30.708 1.00 12.71 ? 144 ILE A CG2 1 
+ATOM   1109 C CD1 . ILE A 1 144 ? 3.490   35.333 33.443 1.00 15.15 ? 144 ILE A CD1 1 
+ATOM   1110 N N   . SER A 1 145 ? 6.407   37.517 29.253 1.00 7.89  ? 145 SER A N   1 
+ATOM   1111 C CA  . SER A 1 145 ? 6.550   37.780 27.834 1.00 6.17  ? 145 SER A CA  1 
+ATOM   1112 C C   . SER A 1 145 ? 7.998   37.833 27.414 1.00 10.93 ? 145 SER A C   1 
+ATOM   1113 O O   . SER A 1 145 ? 8.372   37.327 26.353 1.00 11.62 ? 145 SER A O   1 
+ATOM   1114 C CB  . SER A 1 145 ? 5.927   39.132 27.559 1.00 10.41 ? 145 SER A CB  1 
+ATOM   1115 O OG  . SER A 1 145 ? 5.638   39.172 26.195 1.00 12.14 ? 145 SER A OG  1 
+ATOM   1116 N N   . ALA A 1 146 ? 8.782   38.379 28.289 1.00 8.23  ? 146 ALA A N   1 
+ATOM   1117 C CA  . ALA A 1 146 ? 10.243  38.482 28.046 1.00 8.33  ? 146 ALA A CA  1 
+ATOM   1118 C C   . ALA A 1 146 ? 10.930  37.131 28.057 1.00 17.20 ? 146 ALA A C   1 
+ATOM   1119 O O   . ALA A 1 146 ? 11.990  36.891 27.434 1.00 12.42 ? 146 ALA A O   1 
+ATOM   1120 C CB  . ALA A 1 146 ? 10.866  39.340 29.088 1.00 13.06 ? 146 ALA A CB  1 
+ATOM   1121 N N   . TYR A 1 147 ? 10.359  36.217 28.803 1.00 11.41 ? 147 TYR A N   1 
+ATOM   1122 C CA  . TYR A 1 147 ? 10.897  34.856 28.905 1.00 12.67 ? 147 TYR A CA  1 
+ATOM   1123 C C   . TYR A 1 147 ? 11.072  34.244 27.517 1.00 16.62 ? 147 TYR A C   1 
+ATOM   1124 O O   . TYR A 1 147 ? 12.004  33.488 27.210 1.00 17.26 ? 147 TYR A O   1 
+ATOM   1125 C CB  . TYR A 1 147 ? 9.976   33.931 29.722 1.00 11.81 ? 147 TYR A CB  1 
+ATOM   1126 C CG  . TYR A 1 147 ? 10.521  32.552 29.965 1.00 7.41  ? 147 TYR A CG  1 
+ATOM   1127 C CD1 . TYR A 1 147 ? 11.359  32.328 31.033 1.00 6.77  ? 147 TYR A CD1 1 
+ATOM   1128 C CD2 . TYR A 1 147 ? 10.123  31.483 29.164 1.00 9.53  ? 147 TYR A CD2 1 
+ATOM   1129 C CE1 . TYR A 1 147 ? 11.837  31.041 31.260 1.00 12.28 ? 147 TYR A CE1 1 
+ATOM   1130 C CE2 . TYR A 1 147 ? 10.584  30.200 29.413 1.00 10.85 ? 147 TYR A CE2 1 
+ATOM   1131 C CZ  . TYR A 1 147 ? 11.455  29.992 30.452 1.00 12.75 ? 147 TYR A CZ  1 
+ATOM   1132 O OH  . TYR A 1 147 ? 11.925  28.718 30.694 1.00 14.20 ? 147 TYR A OH  1 
+ATOM   1133 N N   . ASN A 1 148 ? 10.138  34.560 26.671 1.00 9.24  ? 148 ASN A N   1 
+ATOM   1134 C CA  . ASN A 1 148 ? 10.140  34.077 25.313 1.00 8.45  ? 148 ASN A CA  1 
+ATOM   1135 C C   . ASN A 1 148 ? 10.945  34.912 24.335 1.00 17.21 ? 148 ASN A C   1 
+ATOM   1136 O O   . ASN A 1 148 ? 11.688  34.388 23.500 1.00 18.88 ? 148 ASN A O   1 
+ATOM   1137 C CB  . ASN A 1 148 ? 8.729   34.052 24.740 1.00 9.68  ? 148 ASN A CB  1 
+ATOM   1138 C CG  . ASN A 1 148 ? 8.634   33.595 23.348 1.00 12.54 ? 148 ASN A CG  1 
+ATOM   1139 O OD1 . ASN A 1 148 ? 8.359   34.397 22.493 1.00 13.95 ? 148 ASN A OD1 1 
+ATOM   1140 N ND2 . ASN A 1 148 ? 8.787   32.289 23.108 1.00 14.40 ? 148 ASN A ND2 1 
+ATOM   1141 N N   . ALA A 1 149 ? 10.756  36.243 24.393 1.00 15.46 ? 149 ALA A N   1 
+ATOM   1142 C CA  . ALA A 1 149 ? 11.388  37.137 23.451 1.00 12.87 ? 149 ALA A CA  1 
+ATOM   1143 C C   . ALA A 1 149 ? 12.417  38.103 23.921 1.00 11.58 ? 149 ALA A C   1 
+ATOM   1144 O O   . ALA A 1 149 ? 12.876  38.874 23.091 1.00 16.69 ? 149 ALA A O   1 
+ATOM   1145 C CB  . ALA A 1 149 ? 10.329  37.968 22.830 1.00 14.34 ? 149 ALA A CB  1 
+ATOM   1146 N N   . GLY A 1 150 ? 12.796  38.078 25.153 1.00 13.95 ? 150 GLY A N   1 
+ATOM   1147 C CA  . GLY A 1 150 ? 13.749  38.992 25.718 1.00 16.34 ? 150 GLY A CA  1 
+ATOM   1148 C C   . GLY A 1 150 ? 13.042  40.303 26.139 1.00 12.21 ? 150 GLY A C   1 
+ATOM   1149 O O   . GLY A 1 150 ? 11.954  40.656 25.689 1.00 15.17 ? 150 GLY A O   1 
+ATOM   1150 N N   . ALA A 1 151 ? 13.657  41.014 27.052 1.00 14.83 ? 151 ALA A N   1 
+ATOM   1151 C CA  . ALA A 1 151 ? 13.149  42.253 27.602 1.00 13.39 ? 151 ALA A CA  1 
+ATOM   1152 C C   . ALA A 1 151 ? 13.083  43.382 26.659 1.00 14.55 ? 151 ALA A C   1 
+ATOM   1153 O O   . ALA A 1 151 ? 12.256  44.297 26.808 1.00 15.50 ? 151 ALA A O   1 
+ATOM   1154 C CB  . ALA A 1 151 ? 13.789  42.642 28.893 1.00 21.31 ? 151 ALA A CB  1 
+ATOM   1155 N N   . GLY A 1 152 ? 13.920  43.318 25.637 1.00 14.14 ? 152 GLY A N   1 
+ATOM   1156 C CA  . GLY A 1 152 ? 13.881  44.382 24.703 1.00 14.22 ? 152 GLY A CA  1 
+ATOM   1157 C C   . GLY A 1 152 ? 12.607  44.429 23.942 1.00 13.94 ? 152 GLY A C   1 
+ATOM   1158 O O   . GLY A 1 152 ? 12.228  45.471 23.413 1.00 17.52 ? 152 GLY A O   1 
+ATOM   1159 N N   . ASN A 1 153 ? 11.925  43.293 23.880 1.00 9.75  ? 153 ASN A N   1 
+ATOM   1160 C CA  . ASN A 1 153 ? 10.671  43.179 23.137 1.00 10.90 ? 153 ASN A CA  1 
+ATOM   1161 C C   . ASN A 1 153 ? 9.481   43.781 23.913 1.00 9.55  ? 153 ASN A C   1 
+ATOM   1162 O O   . ASN A 1 153 ? 8.411   43.961 23.334 1.00 13.79 ? 153 ASN A O   1 
+ATOM   1163 C CB  . ASN A 1 153 ? 10.354  41.678 22.806 1.00 13.70 ? 153 ASN A CB  1 
+ATOM   1164 C CG  . ASN A 1 153 ? 9.341   41.550 21.703 1.00 15.14 ? 153 ASN A CG  1 
+ATOM   1165 O OD1 . ASN A 1 153 ? 9.583   42.050 20.605 1.00 17.12 ? 153 ASN A OD1 1 
+ATOM   1166 N ND2 . ASN A 1 153 ? 8.152   40.981 21.943 1.00 13.26 ? 153 ASN A ND2 1 
+ATOM   1167 N N   . VAL A 1 154 ? 9.657   44.046 25.189 1.00 10.00 ? 154 VAL A N   1 
+ATOM   1168 C CA  . VAL A 1 154 ? 8.597   44.619 26.001 1.00 7.86  ? 154 VAL A CA  1 
+ATOM   1169 C C   . VAL A 1 154 ? 8.771   46.119 26.047 1.00 6.65  ? 154 VAL A C   1 
+ATOM   1170 O O   . VAL A 1 154 ? 9.553   46.680 26.763 1.00 14.03 ? 154 VAL A O   1 
+ATOM   1171 C CB  . VAL A 1 154 ? 8.567   43.995 27.355 1.00 10.60 ? 154 VAL A CB  1 
+ATOM   1172 C CG1 . VAL A 1 154 ? 7.404   44.565 28.216 1.00 12.57 ? 154 VAL A CG1 1 
+ATOM   1173 C CG2 . VAL A 1 154 ? 8.551   42.468 27.237 1.00 10.66 ? 154 VAL A CG2 1 
+ATOM   1174 N N   . ARG A 1 155 ? 8.010   46.785 25.261 1.00 9.47  ? 155 ARG A N   1 
+ATOM   1175 C CA  . ARG A 1 155 ? 8.116   48.241 25.191 1.00 12.25 ? 155 ARG A CA  1 
+ATOM   1176 C C   . ARG A 1 155 ? 6.871   48.954 25.684 1.00 16.36 ? 155 ARG A C   1 
+ATOM   1177 O O   . ARG A 1 155 ? 6.897   50.172 25.811 1.00 15.27 ? 155 ARG A O   1 
+ATOM   1178 C CB  . ARG A 1 155 ? 8.333   48.665 23.734 1.00 14.95 ? 155 ARG A CB  1 
+ATOM   1179 C CG  . ARG A 1 155 ? 9.545   48.076 23.004 1.00 21.52 ? 155 ARG A CG  1 
+ATOM   1180 C CD  . ARG A 1 155 ? 9.577   48.535 21.549 1.00 20.75 ? 155 ARG A CD  1 
+ATOM   1181 N NE  . ARG A 1 155 ? 10.077  47.451 20.676 1.00 29.74 ? 155 ARG A NE  1 
+ATOM   1182 C CZ  . ARG A 1 155 ? 9.502   47.150 19.510 1.00 43.48 ? 155 ARG A CZ  1 
+ATOM   1183 N NH1 . ARG A 1 155 ? 8.458   47.893 19.144 1.00 45.09 ? 155 ARG A NH1 1 
+ATOM   1184 N NH2 . ARG A 1 155 ? 9.928   46.117 18.704 1.00 41.89 ? 155 ARG A NH2 1 
+ATOM   1185 N N   . SER A 1 156 ? 5.803   48.205 25.950 1.00 15.41 ? 156 SER A N   1 
+ATOM   1186 C CA  . SER A 1 156 ? 4.504   48.696 26.426 1.00 12.79 ? 156 SER A CA  1 
+ATOM   1187 C C   . SER A 1 156 ? 3.703   47.567 27.047 1.00 17.04 ? 156 SER A C   1 
+ATOM   1188 O O   . SER A 1 156 ? 4.006   46.409 26.800 1.00 16.19 ? 156 SER A O   1 
+ATOM   1189 C CB  . SER A 1 156 ? 3.675   49.219 25.287 1.00 13.94 ? 156 SER A CB  1 
+ATOM   1190 O OG  . SER A 1 156 ? 3.123   48.155 24.541 1.00 17.75 ? 156 SER A OG  1 
+ATOM   1191 N N   . TYR A 1 157 ? 2.616   47.894 27.774 1.00 16.77 ? 157 TYR A N   1 
+ATOM   1192 C CA  . TYR A 1 157 ? 1.752   46.878 28.357 1.00 12.73 ? 157 TYR A CA  1 
+ATOM   1193 C C   . TYR A 1 157 ? 0.851   46.229 27.350 1.00 7.39  ? 157 TYR A C   1 
+ATOM   1194 O O   . TYR A 1 157 ? 0.699   45.004 27.239 1.00 14.51 ? 157 TYR A O   1 
+ATOM   1195 C CB  . TYR A 1 157 ? 0.984   47.486 29.596 1.00 15.06 ? 157 TYR A CB  1 
+ATOM   1196 C CG  . TYR A 1 157 ? 0.216   46.370 30.294 1.00 11.70 ? 157 TYR A CG  1 
+ATOM   1197 C CD1 . TYR A 1 157 ? 0.892   45.489 31.113 1.00 17.46 ? 157 TYR A CD1 1 
+ATOM   1198 C CD2 . TYR A 1 157 ? -1.131  46.147 30.068 1.00 20.70 ? 157 TYR A CD2 1 
+ATOM   1199 C CE1 . TYR A 1 157 ? 0.271   44.380 31.689 1.00 16.62 ? 157 TYR A CE1 1 
+ATOM   1200 C CE2 . TYR A 1 157 ? -1.788  45.075 30.669 1.00 19.58 ? 157 TYR A CE2 1 
+ATOM   1201 C CZ  . TYR A 1 157 ? -1.094  44.207 31.486 1.00 21.43 ? 157 TYR A CZ  1 
+ATOM   1202 O OH  . TYR A 1 157 ? -1.741  43.134 32.083 1.00 24.26 ? 157 TYR A OH  1 
+ATOM   1203 N N   . ALA A 1 158 ? 0.206   47.052 26.558 1.00 13.89 ? 158 ALA A N   1 
+ATOM   1204 C CA  . ALA A 1 158 ? -0.747  46.598 25.613 1.00 11.54 ? 158 ALA A CA  1 
+ATOM   1205 C C   . ALA A 1 158 ? -0.251  45.730 24.505 1.00 18.33 ? 158 ALA A C   1 
+ATOM   1206 O O   . ALA A 1 158 ? -0.979  44.837 24.129 1.00 16.10 ? 158 ALA A O   1 
+ATOM   1207 C CB  . ALA A 1 158 ? -1.522  47.750 25.047 1.00 17.79 ? 158 ALA A CB  1 
+ATOM   1208 N N   . ARG A 1 159 ? 0.965   45.989 23.952 1.00 15.58 ? 159 ARG A N   1 
+ATOM   1209 C CA  . ARG A 1 159 ? 1.458   45.197 22.834 1.00 13.95 ? 159 ARG A CA  1 
+ATOM   1210 C C   . ARG A 1 159 ? 2.652   44.279 23.093 1.00 14.35 ? 159 ARG A C   1 
+ATOM   1211 O O   . ARG A 1 159 ? 3.328   43.764 22.176 1.00 13.35 ? 159 ARG A O   1 
+ATOM   1212 C CB  . ARG A 1 159 ? 1.850   46.209 21.733 1.00 14.65 ? 159 ARG A CB  1 
+ATOM   1213 C CG  . ARG A 1 159 ? 0.635   46.864 21.092 1.00 15.17 ? 159 ARG A CG  1 
+ATOM   1214 C CD  . ARG A 1 159 ? 0.971   48.159 20.333 1.00 15.84 ? 159 ARG A CD  1 
+ATOM   1215 N NE  . ARG A 1 159 ? 1.722   49.113 21.139 1.00 15.16 ? 159 ARG A NE  1 
+ATOM   1216 C CZ  . ARG A 1 159 ? 1.107   49.943 21.976 1.00 31.69 ? 159 ARG A CZ  1 
+ATOM   1217 N NH1 . ARG A 1 159 ? -0.199  49.998 22.085 1.00 31.41 ? 159 ARG A NH1 1 
+ATOM   1218 N NH2 . ARG A 1 159 ? 1.782   50.759 22.722 1.00 29.79 ? 159 ARG A NH2 1 
+ATOM   1219 N N   . MET A 1 160 ? 2.912   44.041 24.356 1.00 9.14  ? 160 MET A N   1 
+ATOM   1220 C CA  . MET A 1 160 ? 4.066   43.277 24.767 1.00 8.92  ? 160 MET A CA  1 
+ATOM   1221 C C   . MET A 1 160 ? 4.232   41.984 24.057 1.00 22.32 ? 160 MET A C   1 
+ATOM   1222 O O   . MET A 1 160 ? 5.371   41.603 23.785 1.00 14.41 ? 160 MET A O   1 
+ATOM   1223 C CB  . MET A 1 160 ? 4.123   43.060 26.274 1.00 15.86 ? 160 MET A CB  1 
+ATOM   1224 C CG  . MET A 1 160 ? 3.024   42.114 26.799 1.00 16.50 ? 160 MET A CG  1 
+ATOM   1225 S SD  . MET A 1 160 ? 3.174   41.658 28.539 1.00 12.47 ? 160 MET A SD  1 
+ATOM   1226 C CE  . MET A 1 160 ? 3.045   43.247 29.325 1.00 16.46 ? 160 MET A CE  1 
+ATOM   1227 N N   . ASP A 1 161 ? 3.115   41.303 23.793 1.00 11.42 ? 161 ASP A N   1 
+ATOM   1228 C CA  . ASP A 1 161 ? 3.210   39.962 23.189 1.00 8.26  ? 161 ASP A CA  1 
+ATOM   1229 C C   . ASP A 1 161 ? 3.435   39.966 21.734 1.00 10.49 ? 161 ASP A C   1 
+ATOM   1230 O O   . ASP A 1 161 ? 3.726   38.897 21.207 1.00 11.98 ? 161 ASP A O   1 
+ATOM   1231 C CB  . ASP A 1 161 ? 2.010   39.023 23.476 1.00 13.75 ? 161 ASP A CB  1 
+ATOM   1232 C CG  . ASP A 1 161 ? 2.024   38.221 24.741 1.00 12.60 ? 161 ASP A CG  1 
+ATOM   1233 O OD1 . ASP A 1 161 ? 3.163   38.115 25.397 1.00 9.73  ? 161 ASP A OD1 1 
+ATOM   1234 O OD2 . ASP A 1 161 ? 0.983   37.703 25.149 1.00 13.69 ? 161 ASP A OD2 1 
+ATOM   1235 N N   . ILE A 1 162 ? 3.349   41.102 21.094 1.00 12.99 ? 162 ILE A N   1 
+ATOM   1236 C CA  . ILE A 1 162 ? 3.606   41.123 19.646 1.00 9.75  ? 162 ILE A CA  1 
+ATOM   1237 C C   . ILE A 1 162 ? 5.059   40.919 19.465 1.00 10.91 ? 162 ILE A C   1 
+ATOM   1238 O O   . ILE A 1 162 ? 5.882   41.563 20.123 1.00 13.91 ? 162 ILE A O   1 
+ATOM   1239 C CB  . ILE A 1 162 ? 3.129   42.366 18.980 1.00 11.49 ? 162 ILE A CB  1 
+ATOM   1240 C CG1 . ILE A 1 162 ? 1.597   42.331 19.053 1.00 19.25 ? 162 ILE A CG1 1 
+ATOM   1241 C CG2 . ILE A 1 162 ? 3.474   42.316 17.507 1.00 18.13 ? 162 ILE A CG2 1 
+ATOM   1242 C CD1 . ILE A 1 162 ? 1.071   43.743 18.869 1.00 35.65 ? 162 ILE A CD1 1 
+ATOM   1243 N N   . GLY A 1 163 ? 5.365   39.905 18.685 1.00 13.97 ? 163 GLY A N   1 
+ATOM   1244 C CA  . GLY A 1 163 ? 6.767   39.595 18.599 1.00 13.09 ? 163 GLY A CA  1 
+ATOM   1245 C C   . GLY A 1 163 ? 7.197   38.332 19.305 1.00 19.41 ? 163 GLY A C   1 
+ATOM   1246 O O   . GLY A 1 163 ? 8.300   37.804 19.082 1.00 16.15 ? 163 GLY A O   1 
+ATOM   1247 N N   . THR A 1 164 ? 6.382   37.869 20.245 1.00 14.42 ? 164 THR A N   1 
+ATOM   1248 C CA  . THR A 1 164 ? 6.678   36.614 20.853 1.00 7.95  ? 164 THR A CA  1 
+ATOM   1249 C C   . THR A 1 164 ? 6.164   35.552 19.913 1.00 10.40 ? 164 THR A C   1 
+ATOM   1250 O O   . THR A 1 164 ? 5.394   35.774 18.967 1.00 11.62 ? 164 THR A O   1 
+ATOM   1251 C CB  . THR A 1 164 ? 5.921   36.468 22.202 1.00 14.05 ? 164 THR A CB  1 
+ATOM   1252 O OG1 . THR A 1 164 ? 4.514   36.534 21.979 1.00 12.74 ? 164 THR A OG1 1 
+ATOM   1253 C CG2 . THR A 1 164 ? 6.347   37.560 23.156 1.00 13.35 ? 164 THR A CG2 1 
+ATOM   1254 N N   . THR A 1 165 ? 6.483   34.290 20.230 1.00 13.95 ? 165 THR A N   1 
+ATOM   1255 C CA  . THR A 1 165 ? 5.960   33.186 19.445 1.00 13.14 ? 165 THR A CA  1 
+ATOM   1256 C C   . THR A 1 165 ? 4.443   33.237 19.422 1.00 14.28 ? 165 THR A C   1 
+ATOM   1257 O O   . THR A 1 165 ? 3.800   33.245 20.447 1.00 12.10 ? 165 THR A O   1 
+ATOM   1258 C CB  . THR A 1 165 ? 6.433   31.837 20.006 1.00 16.23 ? 165 THR A CB  1 
+ATOM   1259 O OG1 . THR A 1 165 ? 7.846   31.892 20.130 1.00 19.57 ? 165 THR A OG1 1 
+ATOM   1260 C CG2 . THR A 1 165 ? 6.046   30.705 19.083 1.00 16.08 ? 165 THR A CG2 1 
+ATOM   1261 N N   . HIS A 1 166 ? 3.880   33.238 18.273 1.00 13.48 ? 166 HIS A N   1 
+ATOM   1262 C CA  . HIS A 1 166 ? 2.426   33.314 18.066 1.00 14.94 ? 166 HIS A CA  1 
+ATOM   1263 C C   . HIS A 1 166 ? 1.796   34.593 18.507 1.00 14.77 ? 166 HIS A C   1 
+ATOM   1264 O O   . HIS A 1 166 ? 0.574   34.695 18.514 1.00 16.50 ? 166 HIS A O   1 
+ATOM   1265 C CB  . HIS A 1 166 ? 1.618   32.152 18.606 1.00 16.79 ? 166 HIS A CB  1 
+ATOM   1266 C CG  . HIS A 1 166 ? 2.121   30.830 18.147 1.00 20.05 ? 166 HIS A CG  1 
+ATOM   1267 N ND1 . HIS A 1 166 ? 1.902   29.697 18.913 1.00 21.07 ? 166 HIS A ND1 1 
+ATOM   1268 C CD2 . HIS A 1 166 ? 2.784   30.498 17.009 1.00 20.99 ? 166 HIS A CD2 1 
+ATOM   1269 C CE1 . HIS A 1 166 ? 2.455   28.688 18.243 1.00 25.55 ? 166 HIS A CE1 1 
+ATOM   1270 N NE2 . HIS A 1 166 ? 2.970   29.141 17.102 1.00 23.23 ? 166 HIS A NE2 1 
+ATOM   1271 N N   . ASP A 1 167 ? 2.628   35.542 18.848 1.00 11.83 ? 167 ASP A N   1 
+ATOM   1272 C CA  . ASP A 1 167 ? 2.171   36.837 19.288 1.00 11.20 ? 167 ASP A CA  1 
+ATOM   1273 C C   . ASP A 1 167 ? 1.218   36.724 20.467 1.00 18.69 ? 167 ASP A C   1 
+ATOM   1274 O O   . ASP A 1 167 ? 0.299   37.574 20.598 1.00 15.93 ? 167 ASP A O   1 
+ATOM   1275 C CB  . ASP A 1 167 ? 1.455   37.631 18.246 1.00 14.26 ? 167 ASP A CB  1 
+ATOM   1276 C CG  . ASP A 1 167 ? 2.350   38.098 17.110 1.00 19.59 ? 167 ASP A CG  1 
+ATOM   1277 O OD1 . ASP A 1 167 ? 3.555   38.417 17.382 1.00 15.92 ? 167 ASP A OD1 1 
+ATOM   1278 O OD2 . ASP A 1 167 ? 1.983   38.178 15.994 1.00 28.61 ? 167 ASP A OD2 1 
+ATOM   1279 N N   . ASP A 1 168 ? 1.440   35.718 21.339 1.00 15.36 ? 168 ASP A N   1 
+ATOM   1280 C CA  . ASP A 1 168 ? 0.517   35.559 22.462 1.00 11.36 ? 168 ASP A CA  1 
+ATOM   1281 C C   . ASP A 1 168 ? 1.083   34.966 23.678 1.00 10.56 ? 168 ASP A C   1 
+ATOM   1282 O O   . ASP A 1 168 ? 0.338   34.462 24.509 1.00 13.14 ? 168 ASP A O   1 
+ATOM   1283 C CB  . ASP A 1 168 ? -0.615  34.668 21.947 1.00 11.82 ? 168 ASP A CB  1 
+ATOM   1284 C CG  . ASP A 1 168 ? -0.257  33.238 21.663 1.00 12.60 ? 168 ASP A CG  1 
+ATOM   1285 O OD1 . ASP A 1 168 ? 1.006   32.964 21.822 1.00 12.14 ? 168 ASP A OD1 1 
+ATOM   1286 O OD2 . ASP A 1 168 ? -1.062  32.395 21.324 1.00 15.27 ? 168 ASP A OD2 1 
+ATOM   1287 N N   . TYR A 1 169 ? 2.407   34.953 23.755 1.00 7.84  ? 169 TYR A N   1 
+ATOM   1288 C CA  . TYR A 1 169 ? 3.061   34.284 24.807 1.00 9.92  ? 169 TYR A CA  1 
+ATOM   1289 C C   . TYR A 1 169 ? 2.494   34.360 26.220 1.00 9.69  ? 169 TYR A C   1 
+ATOM   1290 O O   . TYR A 1 169 ? 2.020   33.388 26.856 1.00 10.61 ? 169 TYR A O   1 
+ATOM   1291 C CB  . TYR A 1 169 ? 4.613   34.261 24.654 1.00 10.43 ? 169 TYR A CB  1 
+ATOM   1292 C CG  . TYR A 1 169 ? 5.350   33.259 25.500 1.00 7.39  ? 169 TYR A CG  1 
+ATOM   1293 C CD1 . TYR A 1 169 ? 5.702   33.550 26.771 1.00 8.35  ? 169 TYR A CD1 1 
+ATOM   1294 C CD2 . TYR A 1 169 ? 5.649   31.952 25.038 1.00 7.96  ? 169 TYR A CD2 1 
+ATOM   1295 C CE1 . TYR A 1 169 ? 6.348   32.620 27.597 1.00 9.49  ? 169 TYR A CE1 1 
+ATOM   1296 C CE2 . TYR A 1 169 ? 6.273   31.026 25.805 1.00 5.94  ? 169 TYR A CE2 1 
+ATOM   1297 C CZ  . TYR A 1 169 ? 6.613   31.368 27.115 1.00 6.87  ? 169 TYR A CZ  1 
+ATOM   1298 O OH  . TYR A 1 169 ? 7.264   30.502 27.912 1.00 15.33 ? 169 TYR A OH  1 
+ATOM   1299 N N   . ALA A 1 170 ? 2.610   35.535 26.726 1.00 6.88  ? 170 ALA A N   1 
+ATOM   1300 C CA  . ALA A 1 170 ? 2.192   35.778 28.063 1.00 7.44  ? 170 ALA A CA  1 
+ATOM   1301 C C   . ALA A 1 170 ? 0.683   35.689 28.232 1.00 9.00  ? 170 ALA A C   1 
+ATOM   1302 O O   . ALA A 1 170 ? 0.246   35.184 29.279 1.00 10.02 ? 170 ALA A O   1 
+ATOM   1303 C CB  . ALA A 1 170 ? 2.671   37.157 28.495 1.00 9.63  ? 170 ALA A CB  1 
+ATOM   1304 N N   . ASN A 1 171 ? -0.060  36.154 27.271 1.00 12.11 ? 171 ASN A N   1 
+ATOM   1305 C CA  . ASN A 1 171 ? -1.525  36.069 27.376 1.00 11.14 ? 171 ASN A CA  1 
+ATOM   1306 C C   . ASN A 1 171 ? -1.910  34.601 27.511 1.00 12.47 ? 171 ASN A C   1 
+ATOM   1307 O O   . ASN A 1 171 ? -2.704  34.173 28.343 1.00 13.58 ? 171 ASN A O   1 
+ATOM   1308 C CB  . ASN A 1 171 ? -2.223  36.682 26.176 1.00 9.27  ? 171 ASN A CB  1 
+ATOM   1309 C CG  . ASN A 1 171 ? -2.410  38.178 26.357 1.00 14.00 ? 171 ASN A CG  1 
+ATOM   1310 O OD1 . ASN A 1 171 ? -3.048  38.704 27.285 1.00 14.01 ? 171 ASN A OD1 1 
+ATOM   1311 N ND2 . ASN A 1 171 ? -1.718  38.915 25.522 1.00 18.44 ? 171 ASN A ND2 1 
+ATOM   1312 N N   . ASP A 1 172 ? -1.354  33.760 26.702 1.00 6.81  ? 172 ASP A N   1 
+ATOM   1313 C CA  . ASP A 1 172 ? -1.622  32.291 26.781 1.00 7.70  ? 172 ASP A CA  1 
+ATOM   1314 C C   . ASP A 1 172 ? -1.159  31.685 28.063 1.00 12.02 ? 172 ASP A C   1 
+ATOM   1315 O O   . ASP A 1 172 ? -1.894  30.990 28.781 1.00 10.81 ? 172 ASP A O   1 
+ATOM   1316 C CB  . ASP A 1 172 ? -1.076  31.576 25.518 1.00 9.90  ? 172 ASP A CB  1 
+ATOM   1317 C CG  . ASP A 1 172 ? -1.264  30.108 25.397 1.00 13.39 ? 172 ASP A CG  1 
+ATOM   1318 O OD1 . ASP A 1 172 ? -2.320  29.632 25.999 1.00 12.22 ? 172 ASP A OD1 1 
+ATOM   1319 O OD2 . ASP A 1 172 ? -0.500  29.393 24.788 1.00 11.73 ? 172 ASP A OD2 1 
+ATOM   1320 N N   . VAL A 1 173 ? 0.078   31.920 28.451 1.00 7.94  ? 173 VAL A N   1 
+ATOM   1321 C CA  . VAL A 1 173 ? 0.567   31.393 29.657 1.00 6.61  ? 173 VAL A CA  1 
+ATOM   1322 C C   . VAL A 1 173 ? -0.228  31.789 30.853 1.00 7.36  ? 173 VAL A C   1 
+ATOM   1323 O O   . VAL A 1 173 ? -0.467  30.982 31.741 1.00 9.41  ? 173 VAL A O   1 
+ATOM   1324 C CB  . VAL A 1 173 ? 2.044   31.749 29.802 1.00 9.78  ? 173 VAL A CB  1 
+ATOM   1325 C CG1 . VAL A 1 173 ? 2.542   31.462 31.169 1.00 8.27  ? 173 VAL A CG1 1 
+ATOM   1326 C CG2 . VAL A 1 173 ? 2.885   30.957 28.777 1.00 13.24 ? 173 VAL A CG2 1 
+ATOM   1327 N N   . VAL A 1 174 ? -0.606  33.045 30.900 1.00 7.65  ? 174 VAL A N   1 
+ATOM   1328 C CA  . VAL A 1 174 ? -1.385  33.521 32.043 1.00 10.64 ? 174 VAL A CA  1 
+ATOM   1329 C C   . VAL A 1 174 ? -2.716  32.798 32.133 1.00 6.83  ? 174 VAL A C   1 
+ATOM   1330 O O   . VAL A 1 174 ? -3.136  32.382 33.230 1.00 11.07 ? 174 VAL A O   1 
+ATOM   1331 C CB  . VAL A 1 174 ? -1.541  35.049 31.906 1.00 13.43 ? 174 VAL A CB  1 
+ATOM   1332 C CG1 . VAL A 1 174 ? -2.643  35.586 32.815 1.00 10.56 ? 174 VAL A CG1 1 
+ATOM   1333 C CG2 . VAL A 1 174 ? -0.242  35.726 32.336 1.00 12.18 ? 174 VAL A CG2 1 
+ATOM   1334 N N   . ALA A 1 175 ? -3.369  32.582 31.024 1.00 7.14  ? 175 ALA A N   1 
+ATOM   1335 C CA  . ALA A 1 175 ? -4.667  31.888 30.997 1.00 6.25  ? 175 ALA A CA  1 
+ATOM   1336 C C   . ALA A 1 175 ? -4.513  30.450 31.429 1.00 14.36 ? 175 ALA A C   1 
+ATOM   1337 O O   . ALA A 1 175 ? -5.332  29.925 32.232 1.00 12.24 ? 175 ALA A O   1 
+ATOM   1338 C CB  . ALA A 1 175 ? -5.335  31.973 29.662 1.00 9.67  ? 175 ALA A CB  1 
+ATOM   1339 N N   . ARG A 1 176 ? -3.411  29.812 30.947 1.00 9.31  ? 176 ARG A N   1 
+ATOM   1340 C CA  . ARG A 1 176 ? -3.112  28.435 31.338 1.00 8.54  ? 176 ARG A CA  1 
+ATOM   1341 C C   . ARG A 1 176 ? -2.847  28.372 32.804 1.00 11.40 ? 176 ARG A C   1 
+ATOM   1342 O O   . ARG A 1 176 ? -3.254  27.454 33.535 1.00 11.36 ? 176 ARG A O   1 
+ATOM   1343 C CB  . ARG A 1 176 ? -1.945  27.771 30.619 1.00 7.93  ? 176 ARG A CB  1 
+ATOM   1344 C CG  . ARG A 1 176 ? -2.241  27.626 29.158 1.00 9.31  ? 176 ARG A CG  1 
+ATOM   1345 C CD  . ARG A 1 176 ? -1.124  26.865 28.441 1.00 8.04  ? 176 ARG A CD  1 
+ATOM   1346 N NE  . ARG A 1 176 ? -1.156  27.132 27.033 1.00 9.26  ? 176 ARG A NE  1 
+ATOM   1347 C CZ  . ARG A 1 176 ? -0.665  26.314 26.112 1.00 8.61  ? 176 ARG A CZ  1 
+ATOM   1348 N NH1 . ARG A 1 176 ? -0.097  25.137 26.389 1.00 9.89  ? 176 ARG A NH1 1 
+ATOM   1349 N NH2 . ARG A 1 176 ? -0.723  26.716 24.866 1.00 11.44 ? 176 ARG A NH2 1 
+ATOM   1350 N N   . ALA A 1 177 ? -2.142  29.368 33.276 1.00 8.13  ? 177 ALA A N   1 
+ATOM   1351 C CA  . ALA A 1 177 ? -1.830  29.418 34.659 1.00 8.31  ? 177 ALA A CA  1 
+ATOM   1352 C C   . ALA A 1 177 ? -3.086  29.598 35.511 1.00 12.18 ? 177 ALA A C   1 
+ATOM   1353 O O   . ALA A 1 177 ? -3.141  29.039 36.589 1.00 11.57 ? 177 ALA A O   1 
+ATOM   1354 C CB  . ALA A 1 177 ? -0.841  30.509 34.975 1.00 12.15 ? 177 ALA A CB  1 
+ATOM   1355 N N   . GLN A 1 178 ? -4.049  30.385 35.031 1.00 13.20 ? 178 GLN A N   1 
+ATOM   1356 C CA  . GLN A 1 178 ? -5.305  30.596 35.782 1.00 15.67 ? 178 GLN A CA  1 
+ATOM   1357 C C   . GLN A 1 178 ? -6.012  29.273 35.980 1.00 13.44 ? 178 GLN A C   1 
+ATOM   1358 O O   . GLN A 1 178 ? -6.435  28.940 37.047 1.00 15.07 ? 178 GLN A O   1 
+ATOM   1359 C CB  . GLN A 1 178 ? -6.138  31.699 35.221 1.00 16.84 ? 178 GLN A CB  1 
+ATOM   1360 C CG  . GLN A 1 178 ? -5.466  33.092 35.338 1.00 11.51 ? 178 GLN A CG  1 
+ATOM   1361 C CD  . GLN A 1 178 ? -6.233  34.184 34.635 1.00 14.46 ? 178 GLN A CD  1 
+ATOM   1362 O OE1 . GLN A 1 178 ? -7.091  33.916 33.806 1.00 20.27 ? 178 GLN A OE1 1 
+ATOM   1363 N NE2 . GLN A 1 178 ? -5.840  35.421 34.856 1.00 17.74 ? 178 GLN A NE2 1 
+ATOM   1364 N N   . TYR A 1 179 ? -6.021  28.475 34.979 1.00 11.65 ? 179 TYR A N   1 
+ATOM   1365 C CA  . TYR A 1 179 ? -6.551  27.105 35.089 1.00 10.11 ? 179 TYR A CA  1 
+ATOM   1366 C C   . TYR A 1 179 ? -5.808  26.289 36.130 1.00 19.75 ? 179 TYR A C   1 
+ATOM   1367 O O   . TYR A 1 179 ? -6.364  25.695 37.065 1.00 16.44 ? 179 TYR A O   1 
+ATOM   1368 C CB  . TYR A 1 179 ? -6.462  26.402 33.762 1.00 11.48 ? 179 TYR A CB  1 
+ATOM   1369 C CG  . TYR A 1 179 ? -6.880  24.953 33.833 1.00 13.29 ? 179 TYR A CG  1 
+ATOM   1370 C CD1 . TYR A 1 179 ? -8.199  24.549 33.650 1.00 20.32 ? 179 TYR A CD1 1 
+ATOM   1371 C CD2 . TYR A 1 179 ? -5.927  23.983 34.122 1.00 14.04 ? 179 TYR A CD2 1 
+ATOM   1372 C CE1 . TYR A 1 179 ? -8.576  23.217 33.750 1.00 12.93 ? 179 TYR A CE1 1 
+ATOM   1373 C CE2 . TYR A 1 179 ? -6.275  22.627 34.175 1.00 11.05 ? 179 TYR A CE2 1 
+ATOM   1374 C CZ  . TYR A 1 179 ? -7.616  22.265 34.024 1.00 18.21 ? 179 TYR A CZ  1 
+ATOM   1375 O OH  . TYR A 1 179 ? -7.994  20.954 34.140 1.00 22.38 ? 179 TYR A OH  1 
+ATOM   1376 N N   . TYR A 1 180 ? -4.472  26.254 36.063 1.00 13.39 ? 180 TYR A N   1 
+ATOM   1377 C CA  . TYR A 1 180 ? -3.742  25.503 37.051 1.00 8.76  ? 180 TYR A CA  1 
+ATOM   1378 C C   . TYR A 1 180 ? -4.022  25.937 38.440 1.00 10.01 ? 180 TYR A C   1 
+ATOM   1379 O O   . TYR A 1 180 ? -4.102  25.113 39.336 1.00 12.92 ? 180 TYR A O   1 
+ATOM   1380 C CB  . TYR A 1 180 ? -2.213  25.336 36.758 1.00 8.79  ? 180 TYR A CB  1 
+ATOM   1381 C CG  . TYR A 1 180 ? -1.947  24.521 35.512 1.00 11.61 ? 180 TYR A CG  1 
+ATOM   1382 C CD1 . TYR A 1 180 ? -2.323  23.189 35.426 1.00 10.10 ? 180 TYR A CD1 1 
+ATOM   1383 C CD2 . TYR A 1 180 ? -1.372  25.070 34.366 1.00 11.03 ? 180 TYR A CD2 1 
+ATOM   1384 C CE1 . TYR A 1 180 ? -2.161  22.430 34.266 1.00 11.75 ? 180 TYR A CE1 1 
+ATOM   1385 C CE2 . TYR A 1 180 ? -1.200  24.347 33.207 1.00 8.35  ? 180 TYR A CE2 1 
+ATOM   1386 C CZ  . TYR A 1 180 ? -1.616  23.019 33.134 1.00 10.88 ? 180 TYR A CZ  1 
+ATOM   1387 O OH  . TYR A 1 180 ? -1.512  22.297 31.988 1.00 13.06 ? 180 TYR A OH  1 
+ATOM   1388 N N   . LYS A 1 181 ? -4.124  27.238 38.627 1.00 13.64 ? 181 LYS A N   1 
+ATOM   1389 C CA  . LYS A 1 181 ? -4.343  27.815 39.920 1.00 16.44 ? 181 LYS A CA  1 
+ATOM   1390 C C   . LYS A 1 181 ? -5.598  27.211 40.555 1.00 20.37 ? 181 LYS A C   1 
+ATOM   1391 O O   . LYS A 1 181 ? -5.649  26.893 41.720 1.00 24.35 ? 181 LYS A O   1 
+ATOM   1392 C CB  . LYS A 1 181 ? -4.386  29.336 39.814 1.00 15.22 ? 181 LYS A CB  1 
+ATOM   1393 C CG  . LYS A 1 181 ? -4.239  29.917 41.205 1.00 31.44 ? 181 LYS A CG  1 
+ATOM   1394 C CD  . LYS A 1 181 ? -3.399  31.167 41.266 1.00 27.55 ? 181 LYS A CD  1 
+ATOM   1395 C CE  . LYS A 1 181 ? -3.119  31.600 42.670 1.00 29.65 ? 181 LYS A CE  1 
+ATOM   1396 N NZ  . LYS A 1 181 ? -3.199  33.062 42.727 1.00 44.58 ? 181 LYS A NZ  1 
+ATOM   1397 N N   . GLN A 1 182 ? -6.577  27.000 39.720 1.00 15.80 ? 182 GLN A N   1 
+ATOM   1398 C CA  . GLN A 1 182 ? -7.842  26.405 40.088 1.00 19.31 ? 182 GLN A CA  1 
+ATOM   1399 C C   . GLN A 1 182 ? -7.703  24.930 40.386 1.00 44.38 ? 182 GLN A C   1 
+ATOM   1400 O O   . GLN A 1 182 ? -8.626  24.316 40.894 1.00 32.90 ? 182 GLN A O   1 
+ATOM   1401 C CB  . GLN A 1 182 ? -8.571  26.495 38.789 1.00 29.85 ? 182 GLN A CB  1 
+ATOM   1402 C CG  . GLN A 1 182 ? -10.052 26.848 38.860 1.00 41.93 ? 182 GLN A CG  1 
+ATOM   1403 C CD  . GLN A 1 182 ? -10.857 25.881 38.004 1.00 59.05 ? 182 GLN A CD  1 
+ATOM   1404 O OE1 . GLN A 1 182 ? -11.312 26.213 36.910 1.00 58.99 ? 182 GLN A OE1 1 
+ATOM   1405 N NE2 . GLN A 1 182 ? -11.023 24.650 38.487 1.00 69.60 ? 182 GLN A NE2 1 
+ATOM   1406 N N   . HIS A 1 183 ? -6.570  24.339 40.035 1.00 29.54 ? 183 HIS A N   1 
+ATOM   1407 C CA  . HIS A 1 183 ? -6.363  22.916 40.255 1.00 12.65 ? 183 HIS A CA  1 
+ATOM   1408 C C   . HIS A 1 183 ? -5.299  22.614 41.228 1.00 14.37 ? 183 HIS A C   1 
+ATOM   1409 O O   . HIS A 1 183 ? -4.576  21.618 41.119 1.00 23.51 ? 183 HIS A O   1 
+ATOM   1410 C CB  . HIS A 1 183 ? -6.075  22.121 38.980 1.00 19.41 ? 183 HIS A CB  1 
+ATOM   1411 C CG  . HIS A 1 183 ? -7.289  22.127 38.149 1.00 16.90 ? 183 HIS A CG  1 
+ATOM   1412 N ND1 . HIS A 1 183 ? -8.030  20.974 37.984 1.00 27.01 ? 183 HIS A ND1 1 
+ATOM   1413 C CD2 . HIS A 1 183 ? -7.926  23.140 37.514 1.00 17.20 ? 183 HIS A CD2 1 
+ATOM   1414 C CE1 . HIS A 1 183 ? -9.058  21.309 37.228 1.00 31.45 ? 183 HIS A CE1 1 
+ATOM   1415 N NE2 . HIS A 1 183 ? -9.032  22.603 36.925 1.00 28.20 ? 183 HIS A NE2 1 
+ATOM   1416 N N   . GLY A 1 184 ? -5.155  23.537 42.155 1.00 19.53 ? 184 GLY A N   1 
+ATOM   1417 C CA  . GLY A 1 184 ? -4.231  23.352 43.224 1.00 18.24 ? 184 GLY A CA  1 
+ATOM   1418 C C   . GLY A 1 184 ? -2.781  23.654 43.014 1.00 28.45 ? 184 GLY A C   1 
+ATOM   1419 O O   . GLY A 1 184 ? -1.951  23.299 43.828 1.00 23.56 ? 184 GLY A O   1 
+ATOM   1420 N N   . TYR A 1 185 ? -2.474  24.329 41.937 1.00 16.22 ? 185 TYR A N   1 
+ATOM   1421 C CA  . TYR A 1 185 ? -1.087  24.659 41.782 1.00 11.28 ? 185 TYR A CA  1 
+ATOM   1422 C C   . TYR A 1 185 ? -0.858  26.007 42.416 1.00 16.07 ? 185 TYR A C   1 
+ATOM   1423 O O   . TYR A 1 185 ? -0.019  26.152 43.278 1.00 27.84 ? 185 TYR A O   1 
+ATOM   1424 C CB  . TYR A 1 185 ? -0.744  24.742 40.308 1.00 12.61 ? 185 TYR A CB  1 
+ATOM   1425 C CG  . TYR A 1 185 ? -0.554  23.380 39.720 1.00 13.04 ? 185 TYR A CG  1 
+ATOM   1426 C CD1 . TYR A 1 185 ? -1.658  22.626 39.391 1.00 15.20 ? 185 TYR A CD1 1 
+ATOM   1427 C CD2 . TYR A 1 185 ? 0.740   22.915 39.472 1.00 12.25 ? 185 TYR A CD2 1 
+ATOM   1428 C CE1 . TYR A 1 185 ? -1.474  21.358 38.872 1.00 15.42 ? 185 TYR A CE1 1 
+ATOM   1429 C CE2 . TYR A 1 185 ? 0.938   21.661 38.896 1.00 10.99 ? 185 TYR A CE2 1 
+ATOM   1430 C CZ  . TYR A 1 185 ? -0.178  20.899 38.619 1.00 17.12 ? 185 TYR A CZ  1 
+ATOM   1431 O OH  . TYR A 1 185 ? 0.023   19.660 38.134 1.00 20.12 ? 185 TYR A OH  1 
+ATOM   1432 O OXT . TYR A 1 185 ? -1.493  26.965 42.046 1.00 21.77 ? 185 TYR A OXT 1 
+HETATM 1433 C C1  . NAG B 2 .   ? 11.645  29.482 21.787 1.00 39.16 ? 1   NAG B C1  1 
+HETATM 1434 C C2  . NAG B 2 .   ? 12.604  30.538 21.191 1.00 40.38 ? 1   NAG B C2  1 
+HETATM 1435 C C3  . NAG B 2 .   ? 13.727  31.071 22.125 1.00 41.69 ? 1   NAG B C3  1 
+HETATM 1436 C C4  . NAG B 2 .   ? 13.207  31.192 23.579 1.00 37.57 ? 1   NAG B C4  1 
+HETATM 1437 C C5  . NAG B 2 .   ? 12.395  29.935 23.991 1.00 30.37 ? 1   NAG B C5  1 
+HETATM 1438 C C6  . NAG B 2 .   ? 11.796  29.958 25.399 1.00 35.35 ? 1   NAG B C6  1 
+HETATM 1439 C C7  . NAG B 2 .   ? 12.158  30.681 18.760 1.00 51.16 ? 1   NAG B C7  1 
+HETATM 1440 C C8  . NAG B 2 .   ? 12.825  30.820 17.415 1.00 49.48 ? 1   NAG B C8  1 
+HETATM 1441 N N2  . NAG B 2 .   ? 12.945  30.248 19.776 1.00 43.13 ? 1   NAG B N2  1 
+HETATM 1442 O O1  . NAG B 2 .   ? 10.446  29.534 21.097 1.00 48.32 ? 1   NAG B O1  1 
+HETATM 1443 O O3  . NAG B 2 .   ? 14.138  32.384 21.673 1.00 43.50 ? 1   NAG B O3  1 
+HETATM 1444 O O4  . NAG B 2 .   ? 14.311  31.395 24.500 1.00 32.17 ? 1   NAG B O4  1 
+HETATM 1445 O O5  . NAG B 2 .   ? 11.283  29.788 23.121 1.00 42.84 ? 1   NAG B O5  1 
+HETATM 1446 O O6  . NAG B 2 .   ? 10.585  30.733 25.556 1.00 28.05 ? 1   NAG B O6  1 
+HETATM 1447 O O7  . NAG B 2 .   ? 11.359  31.656 18.790 1.00 50.12 ? 1   NAG B O7  1 
+HETATM 1448 C C1  . NAG B 2 .   ? 14.536  32.710 24.969 1.00 31.23 ? 2   NAG B C1  1 
+HETATM 1449 C C2  . NAG B 2 .   ? 15.336  32.729 26.273 1.00 33.06 ? 2   NAG B C2  1 
+HETATM 1450 C C3  . NAG B 2 .   ? 15.886  34.133 26.643 1.00 32.78 ? 2   NAG B C3  1 
+HETATM 1451 C C4  . NAG B 2 .   ? 16.421  34.912 25.444 1.00 34.65 ? 2   NAG B C4  1 
+HETATM 1452 C C5  . NAG B 2 .   ? 15.378  34.881 24.345 1.00 34.01 ? 2   NAG B C5  1 
+HETATM 1453 C C6  . NAG B 2 .   ? 15.793  35.639 23.080 1.00 36.23 ? 2   NAG B C6  1 
+HETATM 1454 C C7  . NAG B 2 .   ? 15.014  30.888 27.824 1.00 29.40 ? 2   NAG B C7  1 
+HETATM 1455 C C8  . NAG B 2 .   ? 14.120  30.302 28.872 1.00 22.14 ? 2   NAG B C8  1 
+HETATM 1456 N N2  . NAG B 2 .   ? 14.594  32.078 27.391 1.00 25.37 ? 2   NAG B N2  1 
+HETATM 1457 O O3  . NAG B 2 .   ? 16.923  33.956 27.609 1.00 26.57 ? 2   NAG B O3  1 
+HETATM 1458 O O4  . NAG B 2 .   ? 16.645  36.305 25.749 1.00 29.75 ? 2   NAG B O4  1 
+HETATM 1459 O O5  . NAG B 2 .   ? 15.183  33.500 23.971 1.00 38.34 ? 2   NAG B O5  1 
+HETATM 1460 O O6  . NAG B 2 .   ? 17.015  34.816 22.887 1.00 37.86 ? 2   NAG B O6  1 
+HETATM 1461 O O7  . NAG B 2 .   ? 16.137  30.418 27.486 1.00 20.75 ? 2   NAG B O7  1 
+HETATM 1462 C C1  . NAG B 2 .   ? 17.942  36.544 26.211 1.00 30.81 ? 3   NAG B C1  1 
+HETATM 1463 C C2  . NAG B 2 .   ? 18.356  37.961 25.789 1.00 38.89 ? 3   NAG B C2  1 
+HETATM 1464 C C3  . NAG B 2 .   ? 19.650  38.361 26.472 1.00 40.88 ? 3   NAG B C3  1 
+HETATM 1465 C C4  . NAG B 2 .   ? 19.499  38.292 27.972 1.00 37.22 ? 3   NAG B C4  1 
+HETATM 1466 C C5  . NAG B 2 .   ? 19.036  36.866 28.372 1.00 41.93 ? 3   NAG B C5  1 
+HETATM 1467 C C6  . NAG B 2 .   ? 18.564  36.694 29.832 1.00 30.67 ? 3   NAG B C6  1 
+HETATM 1468 C C7  . NAG B 2 .   ? 17.830  38.805 23.598 1.00 42.46 ? 3   NAG B C7  1 
+HETATM 1469 C C8  . NAG B 2 .   ? 17.875  38.554 22.118 1.00 38.84 ? 3   NAG B C8  1 
+HETATM 1470 N N2  . NAG B 2 .   ? 18.578  38.008 24.358 1.00 40.76 ? 3   NAG B N2  1 
+HETATM 1471 O O3  . NAG B 2 .   ? 20.015  39.662 26.014 1.00 47.92 ? 3   NAG B O3  1 
+HETATM 1472 O O4  . NAG B 2 .   ? 20.818  38.487 28.480 1.00 47.74 ? 3   NAG B O4  1 
+HETATM 1473 O O5  . NAG B 2 .   ? 17.899  36.440 27.619 1.00 37.63 ? 3   NAG B O5  1 
+HETATM 1474 O O6  . NAG B 2 .   ? 18.148  35.339 30.105 1.00 29.18 ? 3   NAG B O6  1 
+HETATM 1475 O O7  . NAG B 2 .   ? 17.076  39.676 24.064 1.00 39.80 ? 3   NAG B O7  1 
+HETATM 1476 O O   . HOH C 3 .   ? 6.187   26.551 22.873 1.00 55.57 ? 201 HOH A O   1 
+HETATM 1477 O O   . HOH C 3 .   ? 12.053  24.883 22.535 1.00 41.17 ? 203 HOH A O   1 
+HETATM 1478 O O   . HOH C 3 .   ? 5.658   27.737 15.369 1.00 53.63 ? 210 HOH A O   1 
+HETATM 1479 O O   . HOH C 3 .   ? 9.399   25.664 23.053 1.00 35.25 ? 211 HOH A O   1 
+HETATM 1480 O O   . HOH C 3 .   ? 0.584   25.610 19.318 1.00 46.19 ? 212 HOH A O   1 
+HETATM 1481 O O   . HOH C 3 .   ? 1.433   24.604 23.848 1.00 31.34 ? 213 HOH A O   1 
+HETATM 1482 O O   . HOH C 3 .   ? 8.692   29.413 23.416 1.00 36.06 ? 214 HOH A O   1 
+HETATM 1483 O O   . HOH C 3 .   ? 14.190  23.389 20.297 2.00 18.07 ? 216 HOH A O   1 
+HETATM 1484 O O   . HOH C 3 .   ? 22.051  31.955 18.727 1.00 42.91 ? 221 HOH A O   1 
+HETATM 1485 O O   . HOH C 3 .   ? 25.459  30.332 30.538 1.00 15.14 ? 222 HOH A O   1 
+HETATM 1486 O O   . HOH C 3 .   ? 23.606  29.217 17.672 1.00 59.96 ? 223 HOH A O   1 
+HETATM 1487 O O   . HOH C 3 .   ? 20.740  28.061 16.074 1.00 50.62 ? 224 HOH A O   1 
+HETATM 1488 O O   . HOH C 3 .   ? 2.544   26.304 46.435 1.00 58.25 ? 226 HOH A O   1 
+HETATM 1489 O O   . HOH C 3 .   ? -12.623 35.963 27.879 1.00 52.73 ? 227 HOH A O   1 
+HETATM 1490 O O   . HOH C 3 .   ? 14.253  16.350 41.214 1.00 30.99 ? 228 HOH A O   1 
+HETATM 1491 O O   . HOH C 3 .   ? -9.076  36.474 22.968 1.00 46.02 ? 229 HOH A O   1 
+HETATM 1492 O O   . HOH C 3 .   ? 24.722  32.436 21.596 1.00 44.47 ? 231 HOH A O   1 
+HETATM 1493 O O   . HOH C 3 .   ? 24.159  35.197 18.983 1.00 55.15 ? 234 HOH A O   1 
+HETATM 1494 O O   . HOH C 3 .   ? -10.942 34.918 25.338 1.00 22.64 ? 236 HOH A O   1 
+HETATM 1495 O O   . HOH C 3 .   ? 4.169   51.631 40.795 1.00 25.49 ? 245 HOH A O   1 
+HETATM 1496 O O   . HOH C 3 .   ? 3.093   49.324 41.582 1.00 23.58 ? 246 HOH A O   1 
+HETATM 1497 O O   . HOH C 3 .   ? 6.757   46.301 41.406 1.00 40.45 ? 248 HOH A O   1 
+HETATM 1498 O O   . HOH C 3 .   ? 12.322  36.127 46.870 1.00 54.38 ? 249 HOH A O   1 
+HETATM 1499 O O   . HOH C 3 .   ? -1.765  38.166 22.401 1.00 39.08 ? 252 HOH A O   1 
+HETATM 1500 O O   . HOH C 3 .   ? -2.171  19.791 25.586 1.00 35.88 ? 254 HOH A O   1 
+HETATM 1501 O O   . HOH C 3 .   ? 6.554   15.604 41.208 1.00 40.02 ? 256 HOH A O   1 
+HETATM 1502 O O   . HOH C 3 .   ? -6.938  43.944 39.806 1.00 53.87 ? 258 HOH A O   1 
+HETATM 1503 O O   . HOH C 3 .   ? -6.679  36.076 43.502 1.00 59.71 ? 260 HOH A O   1 
+HETATM 1504 O O   . HOH C 3 .   ? -5.637  33.812 44.384 1.00 52.37 ? 261 HOH A O   1 
+HETATM 1505 O O   . HOH C 3 .   ? -2.265  33.173 45.920 1.00 57.93 ? 262 HOH A O   1 
+HETATM 1506 O O   . HOH C 3 .   ? -3.999  26.814 43.815 1.00 43.26 ? 263 HOH A O   1 
+HETATM 1507 O O   . HOH C 3 .   ? 12.937  52.353 31.420 1.00 43.64 ? 265 HOH A O   1 
+HETATM 1508 O O   . HOH C 3 .   ? 19.375  17.032 38.147 1.00 34.31 ? 267 HOH A O   1 
+HETATM 1509 O O   . HOH C 3 .   ? 8.944   31.791 49.744 1.00 43.16 ? 269 HOH A O   1 
+HETATM 1510 O O   . HOH C 3 .   ? 15.316  46.170 27.869 1.00 31.04 ? 270 HOH A O   1 
+HETATM 1511 O O   . HOH C 3 .   ? 19.995  33.352 35.188 1.00 43.94 ? 271 HOH A O   1 
+HETATM 1512 O O   . HOH C 3 .   ? 19.117  34.968 33.591 1.00 22.34 ? 272 HOH A O   1 
+HETATM 1513 O O   . HOH C 3 .   ? 19.776  28.181 38.291 1.00 41.73 ? 273 HOH A O   1 
+HETATM 1514 O O   . HOH C 3 .   ? -12.538 32.031 25.239 1.00 27.51 ? 275 HOH A O   1 
+HETATM 1515 O O   . HOH C 3 .   ? 18.057  23.207 32.632 1.00 17.47 ? 276 HOH A O   1 
+HETATM 1516 O O   . HOH C 3 .   ? 24.444  28.687 37.766 1.00 48.51 ? 277 HOH A O   1 
+HETATM 1517 O O   . HOH C 3 .   ? 17.383  17.609 39.896 1.00 25.92 ? 278 HOH A O   1 
+HETATM 1518 O O   . HOH C 3 .   ? 13.678  51.986 37.553 1.00 31.23 ? 279 HOH A O   1 
+HETATM 1519 O O   . HOH C 3 .   ? 11.326  14.401 37.862 1.00 31.96 ? 280 HOH A O   1 
+HETATM 1520 O O   . HOH C 3 .   ? 14.547  41.240 22.907 1.00 31.54 ? 281 HOH A O   1 
+HETATM 1521 O O   . HOH C 3 .   ? 8.955   42.569 17.921 1.00 36.45 ? 282 HOH A O   1 
+HETATM 1522 O O   . HOH C 3 .   ? -12.980 21.552 23.264 1.00 21.06 ? 283 HOH A O   1 
+HETATM 1523 O O   . HOH C 3 .   ? -14.286 20.768 28.104 1.00 30.58 ? 284 HOH A O   1 
+HETATM 1524 O O   . HOH C 3 .   ? -16.573 19.314 28.763 1.00 31.66 ? 285 HOH A O   1 
+HETATM 1525 O O   . HOH C 3 .   ? -14.114 18.647 25.509 1.00 57.78 ? 286 HOH A O   1 
+HETATM 1526 O O   . HOH C 3 .   ? -9.296  32.595 37.426 1.00 56.97 ? 290 HOH A O   1 
+HETATM 1527 O O   . HOH C 3 .   ? -10.283 37.828 27.457 1.00 56.44 ? 291 HOH A O   1 
+HETATM 1528 O O   . HOH C 3 .   ? 1.312   10.930 33.338 1.00 58.26 ? 292 HOH A O   1 
+HETATM 1529 O O   . HOH C 3 .   ? 19.786  12.559 23.308 1.00 56.54 ? 295 HOH A O   1 
+HETATM 1530 O O   . HOH C 3 .   ? 18.141  40.944 42.508 1.00 55.37 ? 298 HOH A O   1 
+HETATM 1531 O O   . HOH C 3 .   ? 6.906   53.090 33.947 1.00 23.06 ? 299 HOH A O   1 
+HETATM 1532 O O   . HOH C 3 .   ? 7.764   40.303 24.669 1.00 17.64 ? 300 HOH A O   1 
+HETATM 1533 O O   . HOH C 3 .   ? 0.165   50.183 26.958 1.00 22.78 ? 301 HOH A O   1 
+HETATM 1534 O O   . HOH C 3 .   ? 11.500  16.980 20.661 1.00 16.00 ? 302 HOH A O   1 
+HETATM 1535 O O   . HOH C 3 .   ? 11.932  13.884 27.174 1.00 20.17 ? 303 HOH A O   1 
+HETATM 1536 O O   . HOH C 3 .   ? -12.457 31.919 19.004 1.00 32.34 ? 305 HOH A O   1 
+HETATM 1537 O O   . HOH C 3 .   ? -1.247  43.081 27.952 1.00 21.89 ? 308 HOH A O   1 
+HETATM 1538 O O   . HOH C 3 .   ? -4.165  40.936 24.051 1.00 44.25 ? 309 HOH A O   1 
+HETATM 1539 O O   . HOH C 3 .   ? -3.013  43.238 35.528 1.00 48.19 ? 311 HOH A O   1 
+HETATM 1540 O O   . HOH C 3 .   ? -6.052  35.182 17.120 1.00 27.30 ? 312 HOH A O   1 
+HETATM 1541 O O   . HOH C 3 .   ? -12.804 22.203 19.045 1.00 27.29 ? 314 HOH A O   1 
+HETATM 1542 O O   . HOH C 3 .   ? -1.630  15.002 30.299 1.00 17.12 ? 315 HOH A O   1 
+HETATM 1543 O O   . HOH C 3 .   ? 2.767   50.845 28.742 1.00 28.06 ? 316 HOH A O   1 
+HETATM 1544 O O   . HOH C 3 .   ? -13.304 25.425 26.087 1.00 22.39 ? 317 HOH A O   1 
+HETATM 1545 O O   . HOH C 3 .   ? -4.917  15.581 31.443 1.00 30.04 ? 318 HOH A O   1 
+HETATM 1546 O O   . HOH C 3 .   ? 4.370   35.782 42.582 1.00 21.64 ? 319 HOH A O   1 
+HETATM 1547 O O   . HOH C 3 .   ? -9.196  16.747 24.681 1.00 47.45 ? 320 HOH A O   1 
+HETATM 1548 O O   . HOH C 3 .   ? 0.343   27.989 45.397 1.00 34.54 ? 321 HOH A O   1 
+HETATM 1549 O O   . HOH C 3 .   ? 9.472   20.142 20.991 1.00 29.48 ? 322 HOH A O   1 
+HETATM 1550 O O   . HOH C 3 .   ? 9.330   12.917 26.928 1.00 43.37 ? 323 HOH A O   1 
+HETATM 1551 O O   . HOH C 3 .   ? 13.392  16.222 18.681 1.00 16.33 ? 324 HOH A O   1 
+HETATM 1552 O O   . HOH C 3 .   ? 9.613   22.507 22.575 1.00 30.96 ? 325 HOH A O   1 
+HETATM 1553 O O   . HOH C 3 .   ? 16.730  36.260 32.357 1.00 24.80 ? 326 HOH A O   1 
+HETATM 1554 O O   . HOH C 3 .   ? 18.404  14.719 31.279 1.00 19.48 ? 328 HOH A O   1 
+HETATM 1555 O O   . HOH C 3 .   ? 11.714  48.771 40.019 1.00 47.04 ? 329 HOH A O   1 
+HETATM 1556 O O   . HOH C 3 .   ? 19.282  25.455 38.865 1.00 25.75 ? 330 HOH A O   1 
+HETATM 1557 O O   . HOH C 3 .   ? 16.273  46.826 34.107 1.00 58.99 ? 331 HOH A O   1 
+HETATM 1558 O O   . HOH C 3 .   ? 11.020  51.580 29.337 1.00 51.37 ? 332 HOH A O   1 
+HETATM 1559 O O   . HOH C 3 .   ? -0.583  50.754 35.712 1.00 26.20 ? 333 HOH A O   1 
+HETATM 1560 O O   . HOH C 3 .   ? -4.994  41.336 28.096 1.00 40.84 ? 334 HOH A O   1 
+HETATM 1561 O O   . HOH C 3 .   ? 0.135   41.917 23.895 1.00 24.02 ? 335 HOH A O   1 
+HETATM 1562 O O   . HOH C 3 .   ? 6.116   41.743 39.515 1.00 23.40 ? 336 HOH A O   1 
+HETATM 1563 O O   . HOH C 3 .   ? 10.604  34.449 20.635 1.00 37.77 ? 338 HOH A O   1 
+HETATM 1564 O O   . HOH C 3 .   ? 6.129   29.073 22.321 1.00 16.33 ? 339 HOH A O   1 
+HETATM 1565 O O   . HOH C 3 .   ? -1.177  40.539 21.882 1.00 44.10 ? 344 HOH A O   1 
+HETATM 1566 O O   . HOH C 3 .   ? 5.419   32.851 15.495 1.00 30.80 ? 345 HOH A O   1 
+HETATM 1567 O O   . HOH C 3 .   ? -4.152  36.630 22.922 1.00 20.75 ? 347 HOH A O   1 
+HETATM 1568 O O   . HOH C 3 .   ? -4.148  34.087 15.312 1.00 40.97 ? 348 HOH A O   1 
+HETATM 1569 O O   . HOH C 3 .   ? -1.520  35.696 16.810 1.00 33.07 ? 349 HOH A O   1 
+HETATM 1570 O O   . HOH C 3 .   ? -8.394  16.328 28.403 1.00 42.47 ? 350 HOH A O   1 
+HETATM 1571 O O   . HOH C 3 .   ? 12.774  35.380 44.229 1.00 33.30 ? 351 HOH A O   1 
+HETATM 1572 O O   . HOH C 3 .   ? -0.050  29.212 42.002 1.00 20.11 ? 352 HOH A O   1 
+HETATM 1573 O O   . HOH C 3 .   ? 0.268   30.250 44.548 1.00 33.28 ? 353 HOH A O   1 
+HETATM 1574 O O   . HOH C 3 .   ? 6.366   14.022 31.040 1.00 29.72 ? 354 HOH A O   1 
+HETATM 1575 O O   . HOH C 3 .   ? 5.442   46.385 23.251 2.00 12.28 ? 355 HOH A O   1 
+HETATM 1576 O O   . HOH C 3 .   ? 16.789  18.847 36.855 1.00 18.47 ? 359 HOH A O   1 
+HETATM 1577 O O   . HOH C 3 .   ? 8.600   41.688 43.268 1.00 32.41 ? 360 HOH A O   1 
+HETATM 1578 O O   . HOH C 3 .   ? -0.914  12.297 29.738 1.00 52.40 ? 361 HOH A O   1 
+HETATM 1579 O O   . HOH C 3 .   ? 10.159  24.877 48.578 1.00 32.99 ? 362 HOH A O   1 
+HETATM 1580 O O   . HOH C 3 .   ? 13.425  17.141 43.807 1.00 47.69 ? 364 HOH A O   1 
+HETATM 1581 O O   . HOH C 3 .   ? 8.484   14.092 39.796 1.00 50.23 ? 365 HOH A O   1 
+HETATM 1582 O O   . HOH C 3 .   ? 0.777   17.276 23.702 1.00 42.81 ? 369 HOH A O   1 
+HETATM 1583 O O   . HOH C 3 .   ? 12.114  11.044 25.446 1.00 30.66 ? 370 HOH A O   1 
+HETATM 1584 O O   . HOH C 3 .   ? -0.420  40.187 16.265 1.00 50.08 ? 371 HOH A O   1 
+HETATM 1585 O O   . HOH C 3 .   ? 21.818  19.523 31.648 1.00 26.97 ? 372 HOH A O   1 
+HETATM 1586 O O   . HOH C 3 .   ? 21.175  30.084 33.914 1.00 35.10 ? 374 HOH A O   1 
+HETATM 1587 O O   . HOH C 3 .   ? 17.564  28.807 43.910 1.00 57.40 ? 375 HOH A O   1 
+HETATM 1588 O O   . HOH C 3 .   ? 9.155   51.462 26.077 1.00 40.79 ? 377 HOH A O   1 
+HETATM 1589 O O   . HOH C 3 .   ? -7.921  37.937 33.878 1.00 43.79 ? 378 HOH A O   1 
+HETATM 1590 O O   . HOH C 3 .   ? 0.398   20.590 15.107 1.00 62.05 ? 379 HOH A O   1 
+HETATM 1591 O O   . HOH C 3 .   ? 14.756  38.348 44.061 1.00 56.07 ? 380 HOH A O   1 
+HETATM 1592 O O   . HOH C 3 .   ? 11.614  12.253 40.291 1.00 63.06 ? 383 HOH A O   1 
+HETATM 1593 O O   . HOH C 3 .   ? 0.456   51.952 24.869 1.00 37.73 ? 384 HOH A O   1 
+HETATM 1594 O O   . HOH C 3 .   ? -11.643 26.006 34.243 1.00 32.42 ? 386 HOH A O   1 
+HETATM 1595 O O   . HOH C 3 .   ? -8.434  42.342 41.658 1.00 55.70 ? 388 HOH A O   1 
+HETATM 1596 O O   . HOH C 3 .   ? -6.844  35.487 21.219 1.00 48.35 ? 389 HOH A O   1 
+HETATM 1597 O O   . HOH C 3 .   ? -8.644  18.377 19.373 1.00 51.37 ? 391 HOH A O   1 
+HETATM 1598 O O   . HOH C 3 .   ? -14.093 22.564 25.998 1.00 34.20 ? 392 HOH A O   1 
+HETATM 1599 O O   . HOH C 3 .   ? -7.686  30.820 38.761 1.00 31.68 ? 393 HOH A O   1 
+HETATM 1600 O O   . HOH C 3 .   ? 18.695  32.314 22.345 1.00 47.92 ? 394 HOH A O   1 
+HETATM 1601 O O   . HOH C 3 .   ? 25.864  22.543 33.388 1.00 36.81 ? 395 HOH A O   1 
+HETATM 1602 O O   . HOH C 3 .   ? 24.405  27.248 33.431 1.00 31.12 ? 396 HOH A O   1 
+HETATM 1603 O O   . HOH C 3 .   ? -7.408  25.152 44.092 1.00 48.45 ? 399 HOH A O   1 
+HETATM 1604 O O   . HOH C 3 .   ? 5.708   20.432 46.923 1.00 37.27 ? 400 HOH A O   1 
+HETATM 1605 O O   . HOH C 3 .   ? 5.201   52.733 26.422 1.00 36.72 ? 401 HOH A O   1 
+HETATM 1606 O O   . HOH C 3 .   ? 12.716  47.992 24.823 1.00 27.61 ? 402 HOH A O   1 
+HETATM 1607 O O   . HOH C 3 .   ? 0.553   28.265 14.225 1.00 42.68 ? 403 HOH A O   1 
+HETATM 1608 O O   . HOH C 3 .   ? 22.300  25.895 17.972 1.00 41.99 ? 405 HOH A O   1 
+HETATM 1609 O O   . HOH C 3 .   ? 3.818   34.647 40.428 1.00 25.84 ? 406 HOH A O   1 
+HETATM 1610 O O   . HOH C 3 .   ? 18.242  23.480 42.447 1.00 43.97 ? 410 HOH A O   1 
+HETATM 1611 O O   . HOH C 3 .   ? -10.065 28.093 35.556 1.00 42.42 ? 411 HOH A O   1 
+HETATM 1612 O O   . HOH C 3 .   ? -0.633  22.825 11.910 1.00 54.73 ? 412 HOH A O   1 
+HETATM 1613 O O   . HOH C 3 .   ? 17.261  38.861 32.897 1.00 44.51 ? 413 HOH A O   1 
+HETATM 1614 O O   . HOH C 3 .   ? 1.318   53.369 34.961 1.00 41.54 ? 414 HOH A O   1 
+HETATM 1615 O O   . HOH C 3 .   ? 5.901   36.405 16.415 1.00 41.53 ? 415 HOH A O   1 
+HETATM 1616 O O   . HOH C 3 .   ? 10.729  9.649  24.060 1.00 39.40 ? 416 HOH A O   1 
+HETATM 1617 O O   . HOH C 3 .   ? 10.938  35.013 49.179 1.00 54.86 ? 420 HOH A O   1 
+HETATM 1618 O O   . HOH C 3 .   ? 17.702  30.838 42.153 1.00 46.98 ? 421 HOH A O   1 
+HETATM 1619 O O   . HOH C 3 .   ? 24.108  20.163 35.488 1.00 39.95 ? 422 HOH A O   1 
+HETATM 1620 O O   . HOH C 3 .   ? -9.008  38.642 31.453 1.00 41.72 ? 423 HOH A O   1 
+HETATM 1621 O O   . HOH C 3 .   ? -3.564  51.026 35.612 1.00 48.32 ? 424 HOH A O   1 
+HETATM 1622 O O   . HOH C 3 .   ? -1.815  37.938 18.830 1.00 41.84 ? 431 HOH A O   1 
+HETATM 1623 O O   . HOH C 3 .   ? 12.207  48.997 21.059 1.00 36.26 ? 432 HOH A O   1 
+HETATM 1624 O O   . HOH C 3 .   ? 12.271  46.705 20.121 1.00 46.09 ? 433 HOH A O   1 
+HETATM 1625 O O   . HOH C 3 .   ? 7.775   49.140 40.358 1.00 39.11 ? 434 HOH A O   1 
+HETATM 1626 O O   . HOH C 3 .   ? -11.646 23.514 35.814 1.00 39.96 ? 440 HOH A O   1 
+HETATM 1627 O O   . HOH C 3 .   ? -9.437  35.252 32.709 1.00 40.72 ? 441 HOH A O   1 
+HETATM 1628 O O   . HOH C 3 .   ? 11.067  23.149 19.721 1.00 42.72 ? 442 HOH A O   1 
+HETATM 1629 O O   . HOH C 3 .   ? 7.382   12.263 28.956 1.00 42.79 ? 443 HOH A O   1 
+HETATM 1630 O O   . HOH C 3 .   ? -3.409  20.097 23.043 1.00 39.36 ? 444 HOH A O   1 
+HETATM 1631 O O   . HOH C 3 .   ? 21.194  23.003 17.102 1.00 46.54 ? 445 HOH A O   1 
+HETATM 1632 O O   . HOH C 3 .   ? -2.921  45.302 37.575 1.00 37.47 ? 446 HOH A O   1 
+HETATM 1633 O O   . HOH C 3 .   ? -3.982  47.964 36.471 1.00 40.65 ? 447 HOH A O   1 
+HETATM 1634 O O   . HOH C 3 .   ? -3.215  45.047 40.793 1.00 42.32 ? 448 HOH A O   1 
+HETATM 1635 O O   . HOH C 3 .   ? 12.980  40.507 43.412 1.00 43.06 ? 450 HOH A O   1 
+HETATM 1636 O O   . HOH C 3 .   ? 17.170  40.984 36.032 1.00 42.68 ? 451 HOH A O   1 
+HETATM 1637 O O   . HOH C 3 .   ? 12.896  51.368 39.976 1.00 43.38 ? 452 HOH A O   1 
+HETATM 1638 O O   . HOH C 3 .   ? -3.565  44.535 27.990 1.00 45.90 ? 453 HOH A O   1 
+HETATM 1639 O O   . HOH C 3 .   ? -8.045  27.456 17.208 1.00 44.95 ? 454 HOH A O   1 
+# 
+loop_
+_pdbx_poly_seq_scheme.asym_id 
+_pdbx_poly_seq_scheme.entity_id 
+_pdbx_poly_seq_scheme.seq_id 
+_pdbx_poly_seq_scheme.mon_id 
+_pdbx_poly_seq_scheme.ndb_seq_num 
+_pdbx_poly_seq_scheme.pdb_seq_num 
+_pdbx_poly_seq_scheme.auth_seq_num 
+_pdbx_poly_seq_scheme.pdb_mon_id 
+_pdbx_poly_seq_scheme.auth_mon_id 
+_pdbx_poly_seq_scheme.pdb_strand_id 
+_pdbx_poly_seq_scheme.pdb_ins_code 
+_pdbx_poly_seq_scheme.hetero 
+A 1 1   ARG 1   1   1   ARG ARG A . n 
+A 1 2   THR 2   2   2   THR THR A . n 
+A 1 3   ASP 3   3   3   ASP ASP A . n 
+A 1 4   CYS 4   4   4   CYS CYS A . n 
+A 1 5   TYR 5   5   5   TYR TYR A . n 
+A 1 6   GLY 6   6   6   GLY GLY A . n 
+A 1 7   ASN 7   7   7   ASN ASN A . n 
+A 1 8   VAL 8   8   8   VAL VAL A . n 
+A 1 9   ASN 9   9   9   ASN ASN A . n 
+A 1 10  ARG 10  10  10  ARG ARG A . n 
+A 1 11  ILE 11  11  11  ILE ILE A . n 
+A 1 12  ASP 12  12  12  ASP ASP A . n 
+A 1 13  THR 13  13  13  THR THR A . n 
+A 1 14  THR 14  14  14  THR THR A . n 
+A 1 15  GLY 15  15  15  GLY GLY A . n 
+A 1 16  ALA 16  16  16  ALA ALA A . n 
+A 1 17  SER 17  17  17  SER SER A . n 
+A 1 18  CYS 18  18  18  CYS CYS A . n 
+A 1 19  LYS 19  19  19  LYS LYS A . n 
+A 1 20  THR 20  20  20  THR THR A . n 
+A 1 21  ALA 21  21  21  ALA ALA A . n 
+A 1 22  LYS 22  22  22  LYS LYS A . n 
+A 1 23  PRO 23  23  23  PRO PRO A . n 
+A 1 24  GLU 24  24  24  GLU GLU A . n 
+A 1 25  GLY 25  25  25  GLY GLY A . n 
+A 1 26  LEU 26  26  26  LEU LEU A . n 
+A 1 27  SER 27  27  27  SER SER A . n 
+A 1 28  TYR 28  28  28  TYR TYR A . n 
+A 1 29  CYS 29  29  29  CYS CYS A . n 
+A 1 30  GLY 30  30  30  GLY GLY A . n 
+A 1 31  VAL 31  31  31  VAL VAL A . n 
+A 1 32  SER 32  32  32  SER SER A . n 
+A 1 33  ALA 33  33  33  ALA ALA A . n 
+A 1 34  SER 34  34  34  SER SER A . n 
+A 1 35  LYS 35  35  35  LYS LYS A . n 
+A 1 36  LYS 36  36  36  LYS LYS A . n 
+A 1 37  ILE 37  37  37  ILE ILE A . n 
+A 1 38  ALA 38  38  38  ALA ALA A . n 
+A 1 39  GLU 39  39  39  GLU GLU A . n 
+A 1 40  ARG 40  40  40  ARG ARG A . n 
+A 1 41  ASP 41  41  41  ASP ASP A . n 
+A 1 42  LEU 42  42  42  LEU LEU A . n 
+A 1 43  GLN 43  43  43  GLN GLN A . n 
+A 1 44  ALA 44  44  44  ALA ALA A . n 
+A 1 45  MET 45  45  45  MET MET A . n 
+A 1 46  ASP 46  46  46  ASP ASP A . n 
+A 1 47  ARG 47  47  47  ARG ARG A . n 
+A 1 48  TYR 48  48  48  TYR TYR A . n 
+A 1 49  LYS 49  49  49  LYS LYS A . n 
+A 1 50  THR 50  50  50  THR THR A . n 
+A 1 51  ILE 51  51  51  ILE ILE A . n 
+A 1 52  ILE 52  52  52  ILE ILE A . n 
+A 1 53  LYS 53  53  53  LYS LYS A . n 
+A 1 54  LYS 54  54  54  LYS LYS A . n 
+A 1 55  VAL 55  55  55  VAL VAL A . n 
+A 1 56  GLY 56  56  56  GLY GLY A . n 
+A 1 57  GLU 57  57  57  GLU GLU A . n 
+A 1 58  LYS 58  58  58  LYS LYS A . n 
+A 1 59  LEU 59  59  59  LEU LEU A . n 
+A 1 60  CYS 60  60  60  CYS CYS A . n 
+A 1 61  VAL 61  61  61  VAL VAL A . n 
+A 1 62  GLU 62  62  62  GLU GLU A . n 
+A 1 63  PRO 63  63  63  PRO PRO A . n 
+A 1 64  ALA 64  64  64  ALA ALA A . n 
+A 1 65  VAL 65  65  65  VAL VAL A . n 
+A 1 66  ILE 66  66  66  ILE ILE A . n 
+A 1 67  ALA 67  67  67  ALA ALA A . n 
+A 1 68  GLY 68  68  68  GLY GLY A . n 
+A 1 69  ILE 69  69  69  ILE ILE A . n 
+A 1 70  ILE 70  70  70  ILE ILE A . n 
+A 1 71  SER 71  71  71  SER SER A . n 
+A 1 72  ARG 72  72  72  ARG ARG A . n 
+A 1 73  GLU 73  73  73  GLU GLU A . n 
+A 1 74  SER 74  74  74  SER SER A . n 
+A 1 75  HIS 75  75  75  HIS HIS A . n 
+A 1 76  ALA 76  76  76  ALA ALA A . n 
+A 1 77  GLY 77  77  77  GLY GLY A . n 
+A 1 78  LYS 78  78  78  LYS LYS A . n 
+A 1 79  VAL 79  79  79  VAL VAL A . n 
+A 1 80  LEU 80  80  80  LEU LEU A . n 
+A 1 81  LYS 81  81  81  LYS LYS A . n 
+A 1 82  ASN 82  82  82  ASN ASN A . n 
+A 1 83  GLY 83  83  83  GLY GLY A . n 
+A 1 84  TRP 84  84  84  TRP TRP A . n 
+A 1 85  GLY 85  85  85  GLY GLY A . n 
+A 1 86  ASP 86  86  86  ASP ASP A . n 
+A 1 87  ARG 87  87  87  ARG ARG A . n 
+A 1 88  GLY 88  88  88  GLY GLY A . n 
+A 1 89  ASN 89  89  89  ASN ASN A . n 
+A 1 90  GLY 90  90  90  GLY GLY A . n 
+A 1 91  PHE 91  91  91  PHE PHE A . n 
+A 1 92  GLY 92  92  92  GLY GLY A . n 
+A 1 93  LEU 93  93  93  LEU LEU A . n 
+A 1 94  MET 94  94  94  MET MET A . n 
+A 1 95  GLN 95  95  95  GLN GLN A . n 
+A 1 96  VAL 96  96  96  VAL VAL A . n 
+A 1 97  ASP 97  97  97  ASP ASP A . n 
+A 1 98  LYS 98  98  98  LYS LYS A . n 
+A 1 99  ARG 99  99  99  ARG ARG A . n 
+A 1 100 SER 100 100 100 SER SER A . n 
+A 1 101 HIS 101 101 101 HIS HIS A . n 
+A 1 102 LYS 102 102 102 LYS LYS A . n 
+A 1 103 PRO 103 103 103 PRO PRO A . n 
+A 1 104 GLN 104 104 104 GLN GLN A . n 
+A 1 105 GLY 105 105 105 GLY GLY A . n 
+A 1 106 THR 106 106 106 THR THR A . n 
+A 1 107 TRP 107 107 107 TRP TRP A . n 
+A 1 108 ASN 108 108 108 ASN ASN A . n 
+A 1 109 GLY 109 109 109 GLY GLY A . n 
+A 1 110 GLU 110 110 110 GLU GLU A . n 
+A 1 111 VAL 111 111 111 VAL VAL A . n 
+A 1 112 HIS 112 112 112 HIS HIS A . n 
+A 1 113 ILE 113 113 113 ILE ILE A . n 
+A 1 114 THR 114 114 114 THR THR A . n 
+A 1 115 GLN 115 115 115 GLN GLN A . n 
+A 1 116 GLY 116 116 116 GLY GLY A . n 
+A 1 117 THR 117 117 117 THR THR A . n 
+A 1 118 THR 118 118 118 THR THR A . n 
+A 1 119 ILE 119 119 119 ILE ILE A . n 
+A 1 120 LEU 120 120 120 LEU LEU A . n 
+A 1 121 ILE 121 121 121 ILE ILE A . n 
+A 1 122 ASN 122 122 122 ASN ASN A . n 
+A 1 123 PHE 123 123 123 PHE PHE A . n 
+A 1 124 ILE 124 124 124 ILE ILE A . n 
+A 1 125 LYS 125 125 125 LYS LYS A . n 
+A 1 126 THR 126 126 126 THR THR A . n 
+A 1 127 ILE 127 127 127 ILE ILE A . n 
+A 1 128 GLN 128 128 128 GLN GLN A . n 
+A 1 129 LYS 129 129 129 LYS LYS A . n 
+A 1 130 LYS 130 130 130 LYS LYS A . n 
+A 1 131 PHE 131 131 131 PHE PHE A . n 
+A 1 132 PRO 132 132 132 PRO PRO A . n 
+A 1 133 SER 133 133 133 SER SER A . n 
+A 1 134 TRP 134 134 134 TRP TRP A . n 
+A 1 135 THR 135 135 135 THR THR A . n 
+A 1 136 LYS 136 136 136 LYS LYS A . n 
+A 1 137 ASP 137 137 137 ASP ASP A . n 
+A 1 138 GLN 138 138 138 GLN GLN A . n 
+A 1 139 GLN 139 139 139 GLN GLN A . n 
+A 1 140 LEU 140 140 140 LEU LEU A . n 
+A 1 141 LYS 141 141 141 LYS LYS A . n 
+A 1 142 GLY 142 142 142 GLY GLY A . n 
+A 1 143 GLY 143 143 143 GLY GLY A . n 
+A 1 144 ILE 144 144 144 ILE ILE A . n 
+A 1 145 SER 145 145 145 SER SER A . n 
+A 1 146 ALA 146 146 146 ALA ALA A . n 
+A 1 147 TYR 147 147 147 TYR TYR A . n 
+A 1 148 ASN 148 148 148 ASN ASN A . n 
+A 1 149 ALA 149 149 149 ALA ALA A . n 
+A 1 150 GLY 150 150 150 GLY GLY A . n 
+A 1 151 ALA 151 151 151 ALA ALA A . n 
+A 1 152 GLY 152 152 152 GLY GLY A . n 
+A 1 153 ASN 153 153 153 ASN ASN A . n 
+A 1 154 VAL 154 154 154 VAL VAL A . n 
+A 1 155 ARG 155 155 155 ARG ARG A . n 
+A 1 156 SER 156 156 156 SER SER A . n 
+A 1 157 TYR 157 157 157 TYR TYR A . n 
+A 1 158 ALA 158 158 158 ALA ALA A . n 
+A 1 159 ARG 159 159 159 ARG ARG A . n 
+A 1 160 MET 160 160 160 MET MET A . n 
+A 1 161 ASP 161 161 161 ASP ASP A . n 
+A 1 162 ILE 162 162 162 ILE ILE A . n 
+A 1 163 GLY 163 163 163 GLY GLY A . n 
+A 1 164 THR 164 164 164 THR THR A . n 
+A 1 165 THR 165 165 165 THR THR A . n 
+A 1 166 HIS 166 166 166 HIS HIS A . n 
+A 1 167 ASP 167 167 167 ASP ASP A . n 
+A 1 168 ASP 168 168 168 ASP ASP A . n 
+A 1 169 TYR 169 169 169 TYR TYR A . n 
+A 1 170 ALA 170 170 170 ALA ALA A . n 
+A 1 171 ASN 171 171 171 ASN ASN A . n 
+A 1 172 ASP 172 172 172 ASP ASP A . n 
+A 1 173 VAL 173 173 173 VAL VAL A . n 
+A 1 174 VAL 174 174 174 VAL VAL A . n 
+A 1 175 ALA 175 175 175 ALA ALA A . n 
+A 1 176 ARG 176 176 176 ARG ARG A . n 
+A 1 177 ALA 177 177 177 ALA ALA A . n 
+A 1 178 GLN 178 178 178 GLN GLN A . n 
+A 1 179 TYR 179 179 179 TYR TYR A . n 
+A 1 180 TYR 180 180 180 TYR TYR A . n 
+A 1 181 LYS 181 181 181 LYS LYS A . n 
+A 1 182 GLN 182 182 182 GLN GLN A . n 
+A 1 183 HIS 183 183 183 HIS HIS A . n 
+A 1 184 GLY 184 184 184 GLY GLY A . n 
+A 1 185 TYR 185 185 185 TYR TYR A . n 
+# 
+loop_
+_pdbx_nonpoly_scheme.asym_id 
+_pdbx_nonpoly_scheme.entity_id 
+_pdbx_nonpoly_scheme.mon_id 
+_pdbx_nonpoly_scheme.ndb_seq_num 
+_pdbx_nonpoly_scheme.pdb_seq_num 
+_pdbx_nonpoly_scheme.auth_seq_num 
+_pdbx_nonpoly_scheme.pdb_mon_id 
+_pdbx_nonpoly_scheme.auth_mon_id 
+_pdbx_nonpoly_scheme.pdb_strand_id 
+_pdbx_nonpoly_scheme.pdb_ins_code 
+C 3 HOH 1   201 201 HOH HOH A . 
+C 3 HOH 2   203 203 HOH HOH A . 
+C 3 HOH 3   210 210 HOH HOH A . 
+C 3 HOH 4   211 211 HOH HOH A . 
+C 3 HOH 5   212 212 HOH HOH A . 
+C 3 HOH 6   213 213 HOH HOH A . 
+C 3 HOH 7   214 214 HOH HOH A . 
+C 3 HOH 8   216 216 HOH HOH A . 
+C 3 HOH 9   221 221 HOH HOH A . 
+C 3 HOH 10  222 222 HOH HOH A . 
+C 3 HOH 11  223 223 HOH HOH A . 
+C 3 HOH 12  224 224 HOH HOH A . 
+C 3 HOH 13  226 226 HOH HOH A . 
+C 3 HOH 14  227 227 HOH HOH A . 
+C 3 HOH 15  228 228 HOH HOH A . 
+C 3 HOH 16  229 229 HOH HOH A . 
+C 3 HOH 17  231 231 HOH HOH A . 
+C 3 HOH 18  234 234 HOH HOH A . 
+C 3 HOH 19  236 236 HOH HOH A . 
+C 3 HOH 20  245 245 HOH HOH A . 
+C 3 HOH 21  246 246 HOH HOH A . 
+C 3 HOH 22  248 248 HOH HOH A . 
+C 3 HOH 23  249 249 HOH HOH A . 
+C 3 HOH 24  252 252 HOH HOH A . 
+C 3 HOH 25  254 254 HOH HOH A . 
+C 3 HOH 26  256 256 HOH HOH A . 
+C 3 HOH 27  258 258 HOH HOH A . 
+C 3 HOH 28  260 260 HOH HOH A . 
+C 3 HOH 29  261 261 HOH HOH A . 
+C 3 HOH 30  262 262 HOH HOH A . 
+C 3 HOH 31  263 263 HOH HOH A . 
+C 3 HOH 32  265 265 HOH HOH A . 
+C 3 HOH 33  267 267 HOH HOH A . 
+C 3 HOH 34  269 269 HOH HOH A . 
+C 3 HOH 35  270 270 HOH HOH A . 
+C 3 HOH 36  271 271 HOH HOH A . 
+C 3 HOH 37  272 272 HOH HOH A . 
+C 3 HOH 38  273 273 HOH HOH A . 
+C 3 HOH 39  275 275 HOH HOH A . 
+C 3 HOH 40  276 276 HOH HOH A . 
+C 3 HOH 41  277 277 HOH HOH A . 
+C 3 HOH 42  278 278 HOH HOH A . 
+C 3 HOH 43  279 279 HOH HOH A . 
+C 3 HOH 44  280 280 HOH HOH A . 
+C 3 HOH 45  281 281 HOH HOH A . 
+C 3 HOH 46  282 282 HOH HOH A . 
+C 3 HOH 47  283 283 HOH HOH A . 
+C 3 HOH 48  284 284 HOH HOH A . 
+C 3 HOH 49  285 285 HOH HOH A . 
+C 3 HOH 50  286 286 HOH HOH A . 
+C 3 HOH 51  290 290 HOH HOH A . 
+C 3 HOH 52  291 291 HOH HOH A . 
+C 3 HOH 53  292 292 HOH HOH A . 
+C 3 HOH 54  295 295 HOH HOH A . 
+C 3 HOH 55  298 298 HOH HOH A . 
+C 3 HOH 56  299 299 HOH HOH A . 
+C 3 HOH 57  300 300 HOH HOH A . 
+C 3 HOH 58  301 301 HOH HOH A . 
+C 3 HOH 59  302 302 HOH HOH A . 
+C 3 HOH 60  303 303 HOH HOH A . 
+C 3 HOH 61  305 305 HOH HOH A . 
+C 3 HOH 62  308 308 HOH HOH A . 
+C 3 HOH 63  309 309 HOH HOH A . 
+C 3 HOH 64  311 311 HOH HOH A . 
+C 3 HOH 65  312 312 HOH HOH A . 
+C 3 HOH 66  314 314 HOH HOH A . 
+C 3 HOH 67  315 315 HOH HOH A . 
+C 3 HOH 68  316 316 HOH HOH A . 
+C 3 HOH 69  317 317 HOH HOH A . 
+C 3 HOH 70  318 318 HOH HOH A . 
+C 3 HOH 71  319 319 HOH HOH A . 
+C 3 HOH 72  320 320 HOH HOH A . 
+C 3 HOH 73  321 321 HOH HOH A . 
+C 3 HOH 74  322 322 HOH HOH A . 
+C 3 HOH 75  323 323 HOH HOH A . 
+C 3 HOH 76  324 324 HOH HOH A . 
+C 3 HOH 77  325 325 HOH HOH A . 
+C 3 HOH 78  326 326 HOH HOH A . 
+C 3 HOH 79  328 328 HOH HOH A . 
+C 3 HOH 80  329 329 HOH HOH A . 
+C 3 HOH 81  330 330 HOH HOH A . 
+C 3 HOH 82  331 331 HOH HOH A . 
+C 3 HOH 83  332 332 HOH HOH A . 
+C 3 HOH 84  333 333 HOH HOH A . 
+C 3 HOH 85  334 334 HOH HOH A . 
+C 3 HOH 86  335 335 HOH HOH A . 
+C 3 HOH 87  336 336 HOH HOH A . 
+C 3 HOH 88  338 338 HOH HOH A . 
+C 3 HOH 89  339 339 HOH HOH A . 
+C 3 HOH 90  344 344 HOH HOH A . 
+C 3 HOH 91  345 345 HOH HOH A . 
+C 3 HOH 92  347 347 HOH HOH A . 
+C 3 HOH 93  348 348 HOH HOH A . 
+C 3 HOH 94  349 349 HOH HOH A . 
+C 3 HOH 95  350 350 HOH HOH A . 
+C 3 HOH 96  351 351 HOH HOH A . 
+C 3 HOH 97  352 352 HOH HOH A . 
+C 3 HOH 98  353 353 HOH HOH A . 
+C 3 HOH 99  354 354 HOH HOH A . 
+C 3 HOH 100 355 355 HOH HOH A . 
+C 3 HOH 101 359 359 HOH HOH A . 
+C 3 HOH 102 360 360 HOH HOH A . 
+C 3 HOH 103 361 361 HOH HOH A . 
+C 3 HOH 104 362 362 HOH HOH A . 
+C 3 HOH 105 364 364 HOH HOH A . 
+C 3 HOH 106 365 365 HOH HOH A . 
+C 3 HOH 107 369 369 HOH HOH A . 
+C 3 HOH 108 370 370 HOH HOH A . 
+C 3 HOH 109 371 371 HOH HOH A . 
+C 3 HOH 110 372 372 HOH HOH A . 
+C 3 HOH 111 374 374 HOH HOH A . 
+C 3 HOH 112 375 375 HOH HOH A . 
+C 3 HOH 113 377 377 HOH HOH A . 
+C 3 HOH 114 378 378 HOH HOH A . 
+C 3 HOH 115 379 379 HOH HOH A . 
+C 3 HOH 116 380 380 HOH HOH A . 
+C 3 HOH 117 383 383 HOH HOH A . 
+C 3 HOH 118 384 384 HOH HOH A . 
+C 3 HOH 119 386 386 HOH HOH A . 
+C 3 HOH 120 388 388 HOH HOH A . 
+C 3 HOH 121 389 389 HOH HOH A . 
+C 3 HOH 122 391 391 HOH HOH A . 
+C 3 HOH 123 392 392 HOH HOH A . 
+C 3 HOH 124 393 393 HOH HOH A . 
+C 3 HOH 125 394 394 HOH HOH A . 
+C 3 HOH 126 395 395 HOH HOH A . 
+C 3 HOH 127 396 396 HOH HOH A . 
+C 3 HOH 128 399 399 HOH HOH A . 
+C 3 HOH 129 400 400 HOH HOH A . 
+C 3 HOH 130 401 401 HOH HOH A . 
+C 3 HOH 131 402 402 HOH HOH A . 
+C 3 HOH 132 403 403 HOH HOH A . 
+C 3 HOH 133 405 405 HOH HOH A . 
+C 3 HOH 134 406 406 HOH HOH A . 
+C 3 HOH 135 410 410 HOH HOH A . 
+C 3 HOH 136 411 411 HOH HOH A . 
+C 3 HOH 137 412 412 HOH HOH A . 
+C 3 HOH 138 413 413 HOH HOH A . 
+C 3 HOH 139 414 414 HOH HOH A . 
+C 3 HOH 140 415 415 HOH HOH A . 
+C 3 HOH 141 416 416 HOH HOH A . 
+C 3 HOH 142 420 420 HOH HOH A . 
+C 3 HOH 143 421 421 HOH HOH A . 
+C 3 HOH 144 422 422 HOH HOH A . 
+C 3 HOH 145 423 423 HOH HOH A . 
+C 3 HOH 146 424 424 HOH HOH A . 
+C 3 HOH 147 431 431 HOH HOH A . 
+C 3 HOH 148 432 432 HOH HOH A . 
+C 3 HOH 149 433 433 HOH HOH A . 
+C 3 HOH 150 434 434 HOH HOH A . 
+C 3 HOH 151 440 440 HOH HOH A . 
+C 3 HOH 152 441 441 HOH HOH A . 
+C 3 HOH 153 442 442 HOH HOH A . 
+C 3 HOH 154 443 443 HOH HOH A . 
+C 3 HOH 155 444 444 HOH HOH A . 
+C 3 HOH 156 445 445 HOH HOH A . 
+C 3 HOH 157 446 446 HOH HOH A . 
+C 3 HOH 158 447 447 HOH HOH A . 
+C 3 HOH 159 448 448 HOH HOH A . 
+C 3 HOH 160 450 450 HOH HOH A . 
+C 3 HOH 161 451 451 HOH HOH A . 
+C 3 HOH 162 452 452 HOH HOH A . 
+C 3 HOH 163 453 453 HOH HOH A . 
+C 3 HOH 164 454 454 HOH HOH A . 
+# 
+_pdbx_molecule_features.prd_id    PRD_900017 
+_pdbx_molecule_features.name      triacetyl-beta-chitotriose 
+_pdbx_molecule_features.type      Oligosaccharide 
+_pdbx_molecule_features.class     Inhibitor 
+_pdbx_molecule_features.details   oligosaccharide 
+# 
+_pdbx_molecule.instance_id   1 
+_pdbx_molecule.prd_id        PRD_900017 
+_pdbx_molecule.asym_id       B 
+# 
+_pdbx_struct_assembly.id                   1 
+_pdbx_struct_assembly.details              author_defined_assembly 
+_pdbx_struct_assembly.method_details       ? 
+_pdbx_struct_assembly.oligomeric_details   monomeric 
+_pdbx_struct_assembly.oligomeric_count     1 
+# 
+_pdbx_struct_assembly_gen.assembly_id       1 
+_pdbx_struct_assembly_gen.oper_expression   1 
+_pdbx_struct_assembly_gen.asym_id_list      A,B,C 
+# 
+_pdbx_struct_oper_list.id                   1 
+_pdbx_struct_oper_list.type                 'identity operation' 
+_pdbx_struct_oper_list.name                 1_555 
+_pdbx_struct_oper_list.symmetry_operation   x,y,z 
+_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
+_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[1]            0.0000000000 
+_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
+_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[2]            0.0000000000 
+_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
+_pdbx_struct_oper_list.vector[3]            0.0000000000 
+# 
+loop_
+_pdbx_audit_revision_history.ordinal 
+_pdbx_audit_revision_history.data_content_type 
+_pdbx_audit_revision_history.major_revision 
+_pdbx_audit_revision_history.minor_revision 
+_pdbx_audit_revision_history.revision_date 
+1 'Structure model' 1 0 1995-01-26 
+2 'Structure model' 1 1 2008-03-24 
+3 'Structure model' 1 2 2011-07-13 
+4 'Structure model' 2 0 2020-07-29 
+# 
+loop_
+_pdbx_audit_revision_details.ordinal 
+_pdbx_audit_revision_details.revision_ordinal 
+_pdbx_audit_revision_details.data_content_type 
+_pdbx_audit_revision_details.provider 
+_pdbx_audit_revision_details.type 
+_pdbx_audit_revision_details.description 
+_pdbx_audit_revision_details.details 
+1 1 'Structure model' repository 'Initial release' ?                          ? 
+2 4 'Structure model' repository Remediation       'Carbohydrate remediation' ? 
+# 
+loop_
+_pdbx_audit_revision_group.ordinal 
+_pdbx_audit_revision_group.revision_ordinal 
+_pdbx_audit_revision_group.data_content_type 
+_pdbx_audit_revision_group.group 
+1 2 'Structure model' 'Version format compliance' 
+2 3 'Structure model' 'Non-polymer description'   
+3 3 'Structure model' 'Version format compliance' 
+4 4 'Structure model' 'Atomic model'              
+5 4 'Structure model' 'Data collection'           
+6 4 'Structure model' 'Derived calculations'      
+7 4 'Structure model' Other                       
+8 4 'Structure model' 'Structure summary'         
+# 
+loop_
+_pdbx_audit_revision_category.ordinal 
+_pdbx_audit_revision_category.revision_ordinal 
+_pdbx_audit_revision_category.data_content_type 
+_pdbx_audit_revision_category.category 
+1  4 'Structure model' atom_site                     
+2  4 'Structure model' chem_comp                     
+3  4 'Structure model' entity                        
+4  4 'Structure model' entity_name_com               
+5  4 'Structure model' pdbx_branch_scheme            
+6  4 'Structure model' pdbx_chem_comp_identifier     
+7  4 'Structure model' pdbx_database_status          
+8  4 'Structure model' pdbx_entity_branch            
+9  4 'Structure model' pdbx_entity_branch_descriptor 
+10 4 'Structure model' pdbx_entity_branch_link       
+11 4 'Structure model' pdbx_entity_branch_list       
+12 4 'Structure model' pdbx_entity_nonpoly           
+13 4 'Structure model' pdbx_molecule_features        
+14 4 'Structure model' pdbx_nonpoly_scheme           
+15 4 'Structure model' pdbx_struct_assembly_gen      
+16 4 'Structure model' struct_asym                   
+17 4 'Structure model' struct_conn                   
+18 4 'Structure model' struct_site                   
+19 4 'Structure model' struct_site_gen               
+# 
+loop_
+_pdbx_audit_revision_item.ordinal 
+_pdbx_audit_revision_item.revision_ordinal 
+_pdbx_audit_revision_item.data_content_type 
+_pdbx_audit_revision_item.item 
+1  4 'Structure model' '_atom_site.B_iso_or_equiv'              
+2  4 'Structure model' '_atom_site.Cartn_x'                     
+3  4 'Structure model' '_atom_site.Cartn_y'                     
+4  4 'Structure model' '_atom_site.Cartn_z'                     
+5  4 'Structure model' '_atom_site.auth_asym_id'                
+6  4 'Structure model' '_atom_site.auth_atom_id'                
+7  4 'Structure model' '_atom_site.auth_seq_id'                 
+8  4 'Structure model' '_atom_site.label_asym_id'               
+9  4 'Structure model' '_atom_site.label_atom_id'               
+10 4 'Structure model' '_atom_site.type_symbol'                 
+11 4 'Structure model' '_chem_comp.name'                        
+12 4 'Structure model' '_chem_comp.type'                        
+13 4 'Structure model' '_entity.formula_weight'                 
+14 4 'Structure model' '_entity.pdbx_description'               
+15 4 'Structure model' '_entity.pdbx_number_of_molecules'       
+16 4 'Structure model' '_entity.type'                           
+17 4 'Structure model' '_pdbx_database_status.process_site'     
+18 4 'Structure model' '_pdbx_struct_assembly_gen.asym_id_list' 
+19 4 'Structure model' '_struct_conn.pdbx_dist_value'           
+20 4 'Structure model' '_struct_conn.pdbx_leaving_atom_flag'    
+21 4 'Structure model' '_struct_conn.ptnr1_auth_asym_id'        
+22 4 'Structure model' '_struct_conn.ptnr1_auth_seq_id'         
+23 4 'Structure model' '_struct_conn.ptnr1_label_asym_id'       
+24 4 'Structure model' '_struct_conn.ptnr1_label_atom_id'       
+25 4 'Structure model' '_struct_conn.ptnr2_auth_asym_id'        
+26 4 'Structure model' '_struct_conn.ptnr2_auth_seq_id'         
+27 4 'Structure model' '_struct_conn.ptnr2_label_asym_id'       
+28 4 'Structure model' '_struct_conn.ptnr2_label_atom_id'       
+# 
+_software.name             TNT 
+_software.classification   refinement 
+_software.version          . 
+_software.citation_id      ? 
+_software.pdbx_ordinal     1 
+# 
+loop_
+_pdbx_validate_rmsd_bond.id 
+_pdbx_validate_rmsd_bond.PDB_model_num 
+_pdbx_validate_rmsd_bond.auth_atom_id_1 
+_pdbx_validate_rmsd_bond.auth_asym_id_1 
+_pdbx_validate_rmsd_bond.auth_comp_id_1 
+_pdbx_validate_rmsd_bond.auth_seq_id_1 
+_pdbx_validate_rmsd_bond.PDB_ins_code_1 
+_pdbx_validate_rmsd_bond.label_alt_id_1 
+_pdbx_validate_rmsd_bond.auth_atom_id_2 
+_pdbx_validate_rmsd_bond.auth_asym_id_2 
+_pdbx_validate_rmsd_bond.auth_comp_id_2 
+_pdbx_validate_rmsd_bond.auth_seq_id_2 
+_pdbx_validate_rmsd_bond.PDB_ins_code_2 
+_pdbx_validate_rmsd_bond.label_alt_id_2 
+_pdbx_validate_rmsd_bond.bond_value 
+_pdbx_validate_rmsd_bond.bond_target_value 
+_pdbx_validate_rmsd_bond.bond_deviation 
+_pdbx_validate_rmsd_bond.bond_standard_deviation 
+_pdbx_validate_rmsd_bond.linker_flag 
+1 1 CD A GLU 24 ? ? OE2 A GLU 24 ? ? 1.323 1.252 0.071 0.011 N 
+2 1 CD A GLU 57 ? ? OE1 A GLU 57 ? ? 1.337 1.252 0.085 0.011 N 
+# 
+loop_
+_pdbx_validate_rmsd_angle.id 
+_pdbx_validate_rmsd_angle.PDB_model_num 
+_pdbx_validate_rmsd_angle.auth_atom_id_1 
+_pdbx_validate_rmsd_angle.auth_asym_id_1 
+_pdbx_validate_rmsd_angle.auth_comp_id_1 
+_pdbx_validate_rmsd_angle.auth_seq_id_1 
+_pdbx_validate_rmsd_angle.PDB_ins_code_1 
+_pdbx_validate_rmsd_angle.label_alt_id_1 
+_pdbx_validate_rmsd_angle.auth_atom_id_2 
+_pdbx_validate_rmsd_angle.auth_asym_id_2 
+_pdbx_validate_rmsd_angle.auth_comp_id_2 
+_pdbx_validate_rmsd_angle.auth_seq_id_2 
+_pdbx_validate_rmsd_angle.PDB_ins_code_2 
+_pdbx_validate_rmsd_angle.label_alt_id_2 
+_pdbx_validate_rmsd_angle.auth_atom_id_3 
+_pdbx_validate_rmsd_angle.auth_asym_id_3 
+_pdbx_validate_rmsd_angle.auth_comp_id_3 
+_pdbx_validate_rmsd_angle.auth_seq_id_3 
+_pdbx_validate_rmsd_angle.PDB_ins_code_3 
+_pdbx_validate_rmsd_angle.label_alt_id_3 
+_pdbx_validate_rmsd_angle.angle_value 
+_pdbx_validate_rmsd_angle.angle_target_value 
+_pdbx_validate_rmsd_angle.angle_deviation 
+_pdbx_validate_rmsd_angle.angle_standard_deviation 
+_pdbx_validate_rmsd_angle.linker_flag 
+1  1 CB A ASP 3   ? ? CG A ASP 3   ? ? OD1 A ASP 3   ? ? 124.70 118.30 6.40  0.90 N 
+2  1 CB A ASP 3   ? ? CG A ASP 3   ? ? OD2 A ASP 3   ? ? 111.51 118.30 -6.79 0.90 N 
+3  1 CB A ASP 41  ? ? CG A ASP 41  ? ? OD1 A ASP 41  ? ? 111.10 118.30 -7.20 0.90 N 
+4  1 CB A ASP 41  ? ? CG A ASP 41  ? ? OD2 A ASP 41  ? ? 124.56 118.30 6.26  0.90 N 
+5  1 NE A ARG 47  ? ? CZ A ARG 47  ? ? NH2 A ARG 47  ? ? 117.15 120.30 -3.15 0.50 N 
+6  1 CB A ASP 86  ? ? CG A ASP 86  ? ? OD1 A ASP 86  ? ? 126.67 118.30 8.37  0.90 N 
+7  1 CB A ASP 86  ? ? CG A ASP 86  ? ? OD2 A ASP 86  ? ? 108.54 118.30 -9.76 0.90 N 
+8  1 NE A ARG 87  ? ? CZ A ARG 87  ? ? NH1 A ARG 87  ? ? 123.69 120.30 3.39  0.50 N 
+9  1 CB A ASP 97  ? ? CG A ASP 97  ? ? OD1 A ASP 97  ? ? 125.10 118.30 6.80  0.90 N 
+10 1 CB A ASP 97  ? ? CG A ASP 97  ? ? OD2 A ASP 97  ? ? 109.61 118.30 -8.69 0.90 N 
+11 1 NE A ARG 99  ? ? CZ A ARG 99  ? ? NH2 A ARG 99  ? ? 116.15 120.30 -4.15 0.50 N 
+12 1 NE A ARG 155 ? ? CZ A ARG 155 ? ? NH1 A ARG 155 ? ? 116.86 120.30 -3.44 0.50 N 
+13 1 CB A ASP 168 ? ? CG A ASP 168 ? ? OD2 A ASP 168 ? ? 123.79 118.30 5.49  0.90 N 
+14 1 NE A ARG 176 ? ? CZ A ARG 176 ? ? NH1 A ARG 176 ? ? 123.84 120.30 3.54  0.50 N 
+15 1 NE A ARG 176 ? ? CZ A ARG 176 ? ? NH2 A ARG 176 ? ? 117.05 120.30 -3.25 0.50 N 
+# 
+loop_
+_pdbx_validate_torsion.id 
+_pdbx_validate_torsion.PDB_model_num 
+_pdbx_validate_torsion.auth_comp_id 
+_pdbx_validate_torsion.auth_asym_id 
+_pdbx_validate_torsion.auth_seq_id 
+_pdbx_validate_torsion.PDB_ins_code 
+_pdbx_validate_torsion.label_alt_id 
+_pdbx_validate_torsion.phi 
+_pdbx_validate_torsion.psi 
+1 1 CYS A 29  ? ? -127.28 -169.17 
+2 1 ASP A 168 ? ? -151.11 16.46   
+# 
+loop_
+_pdbx_branch_scheme.asym_id 
+_pdbx_branch_scheme.entity_id 
+_pdbx_branch_scheme.mon_id 
+_pdbx_branch_scheme.num 
+_pdbx_branch_scheme.pdb_asym_id 
+_pdbx_branch_scheme.pdb_mon_id 
+_pdbx_branch_scheme.pdb_seq_num 
+_pdbx_branch_scheme.auth_asym_id 
+_pdbx_branch_scheme.auth_mon_id 
+_pdbx_branch_scheme.auth_seq_num 
+_pdbx_branch_scheme.hetero 
+B 2 NAG 1 B NAG 1 ? NAG 3 n 
+B 2 NAG 2 B NAG 2 ? NAG 2 n 
+B 2 NAG 3 B NAG 3 ? NAG 1 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 
+NAG 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML     1.0 DGlcpNAcb                      
+NAG 'COMMON NAME'                         GMML     1.0 N-acetyl-b-D-glucopyranosamine 
+NAG 'IUPAC CARBOHYDRATE SYMBOL'           PDB-CARE 1.0 b-D-GlcpNAc                    
+NAG 'SNFG CARBOHYDRATE SYMBOL'            GMML     1.0 GlcNAc                         
+# 
+_pdbx_entity_branch.entity_id   2 
+_pdbx_entity_branch.type        oligosaccharide 
+# 
+loop_
+_pdbx_entity_branch_descriptor.ordinal 
+_pdbx_entity_branch_descriptor.entity_id 
+_pdbx_entity_branch_descriptor.descriptor 
+_pdbx_entity_branch_descriptor.type 
+_pdbx_entity_branch_descriptor.program 
+_pdbx_entity_branch_descriptor.program_version 
+1 2 DGlcpNAcb1-4DGlcpNAcb1-4DGlcpNAcb1-ROH                          'Glycam Condensed Sequence' GMML       1.0   
+2 2 'WURCS=2.0/1,3,2/[a2122h-1b_1-5_2*NCC/3=O]/1-1-1/a4-b1_b4-c1'   WURCS                       PDB2Glycan 1.1.0 
+3 2 '[][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}' LINUCS                      PDB-CARE   ?     
+# 
+loop_
+_pdbx_entity_branch_link.link_id 
+_pdbx_entity_branch_link.entity_id 
+_pdbx_entity_branch_link.entity_branch_list_num_1 
+_pdbx_entity_branch_link.comp_id_1 
+_pdbx_entity_branch_link.atom_id_1 
+_pdbx_entity_branch_link.leaving_atom_id_1 
+_pdbx_entity_branch_link.entity_branch_list_num_2 
+_pdbx_entity_branch_link.comp_id_2 
+_pdbx_entity_branch_link.atom_id_2 
+_pdbx_entity_branch_link.leaving_atom_id_2 
+_pdbx_entity_branch_link.value_order 
+_pdbx_entity_branch_link.details 
+1 2 2 NAG C1 O1 1 NAG O4 HO4 sing ? 
+2 2 3 NAG C1 O1 2 NAG O4 HO4 sing ? 
+# 
+loop_
+_pdbx_entity_branch_list.entity_id 
+_pdbx_entity_branch_list.comp_id 
+_pdbx_entity_branch_list.num 
+_pdbx_entity_branch_list.hetero 
+2 NAG 1 n 
+2 NAG 2 n 
+2 NAG 3 n 
+# 
+_pdbx_entity_nonpoly.entity_id   3 
+_pdbx_entity_nonpoly.name        water 
+_pdbx_entity_nonpoly.comp_id     HOH 
+# 
diff --git a/modules/io/tests/testfiles/mmcif/atom_site.mmcif b/modules/io/tests/testfiles/mmcif/atom_site.mmcif
index 9bd8159d6215e3bf3c1dac4a6fae03f0c73c2375..e01cf812a5556911b8d35391a6ac488b46a9a7dd 100644
--- a/modules/io/tests/testfiles/mmcif/atom_site.mmcif
+++ b/modules/io/tests/testfiles/mmcif/atom_site.mmcif
@@ -26,6 +26,15 @@ _entity_poly.nstd_linkage                   no
 _entity_poly.nstd_monomer                   no
 _entity_poly.pdbx_seq_one_letter_code       'VTI'
 
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1  VAL n
+1 2  THR n
+1 3  ILE n
+
 loop_
 _citation.id
 _citation.abstract_id_CAS
diff --git a/modules/mol/alg/doc/chain_mapping.rst b/modules/mol/alg/doc/chain_mapping.rst
new file mode 100644
index 0000000000000000000000000000000000000000..0933f252685a7b01851087d8104db8709ceacf53
--- /dev/null
+++ b/modules/mol/alg/doc/chain_mapping.rst
@@ -0,0 +1,7 @@
+:mod:`~ost.mol.alg.chain_mapping` -- Chain Mapping
+--------------------------------------------------------------------------------
+
+.. automodule:: ost.mol.alg.chain_mapping
+   :members:
+   :member-order: bysource
+   :synopsis: Chain mapping in assemblies
diff --git a/modules/mol/alg/doc/contact_score.rst b/modules/mol/alg/doc/contact_score.rst
new file mode 100644
index 0000000000000000000000000000000000000000..ebc839d47e74ca1980681772ce0f3703285a56a5
--- /dev/null
+++ b/modules/mol/alg/doc/contact_score.rst
@@ -0,0 +1,7 @@
+:mod:`~ost.mol.alg.contact_score` -- Contact-Based Scores
+------------------------------------------------------------------------------------
+
+.. automodule:: ost.mol.alg.contact_score
+   :members:
+   :member-order: bysource
+   :synopsis: Contact-based scores
diff --git a/modules/mol/alg/doc/dockq.rst b/modules/mol/alg/doc/dockq.rst
new file mode 100644
index 0000000000000000000000000000000000000000..4eabd307f5216e84f8faef3f906d37568cce83f2
--- /dev/null
+++ b/modules/mol/alg/doc/dockq.rst
@@ -0,0 +1,7 @@
+:mod:`~ost.mol.alg.dockq` -- DockQ Implementation
+--------------------------------------------------------------------------------
+
+.. module:: ost.mol.alg.dockq
+  :synopsis: DockQ implementation
+
+.. autofunction:: ost.mol.alg.dockq.DockQ
diff --git a/modules/mol/alg/doc/helix_kinks.rst b/modules/mol/alg/doc/helix_kinks.rst
new file mode 100644
index 0000000000000000000000000000000000000000..37fc78bdb80a6761eaac03f6b8b0f04e86bda42a
--- /dev/null
+++ b/modules/mol/alg/doc/helix_kinks.rst
@@ -0,0 +1,6 @@
+:mod:`~ost.mol.alg.helix_kinks` -- Algorithms to Calculate Helix Kinks
+---------------------------------------------------------------------------------------------------------------
+
+.. automodule:: ost.mol.alg.helix_kinks
+   :synopsis: Algorithms to calculate Helix Kinks
+   :members:
\ No newline at end of file
diff --git a/modules/mol/alg/doc/lddt.rst b/modules/mol/alg/doc/lddt.rst
index 1d058710431f7872b86f27a9bd50a4a9ff8ecd95..ae4e6d3d01cbcde6af206ca46cdd1d734c6a7fdb 100644
--- a/modules/mol/alg/doc/lddt.rst
+++ b/modules/mol/alg/doc/lddt.rst
@@ -1,6 +1,8 @@
-====
-lDDT
-====
+:orphan:
+
+========================
+lDDT binary (deprecated)
+========================
 
 .. warning::
 
diff --git a/modules/mol/alg/doc/lddt_deprecated.rst b/modules/mol/alg/doc/lddt_deprecated.rst
index 173bcb5ed5b3d8adbdc5abec02df9f2bc580b765..80e1b1355698486d48cdcfc8c1fe30a372ab767d 100644
--- a/modules/mol/alg/doc/lddt_deprecated.rst
+++ b/modules/mol/alg/doc/lddt_deprecated.rst
@@ -6,7 +6,8 @@ lDDT (deprecated)
 .. warning::
 
   These functions in `ost.mol.alg` are deprecated. Consider using the newer
-  implementation in :class:`ost.mol.alg.lDDTScorer` instead.
+  implementation in
+  :class:`ost.mol.alg.lddt.lDDTScorer <ost.mol.alg.lddt.lDDTScorer>` instead.
 
 .. function:: LocalDistDiffTest(model, distance_list, tolerance_list, \
                                 sequence_separation=0, \
@@ -61,6 +62,7 @@ lDDT (deprecated)
             model and of all the checked distances
 
 .. function:: LocalDistDiffTest(model, reference_list, distance_list, settings)
+  :noindex:
 
   Wrapper around :func:`LocalDistDiffTest` above.
 
@@ -80,6 +82,7 @@ lDDT (deprecated)
 
 .. function:: LocalDistDiffTest(model, target, cutoff, max_dist, \
                                 local_lddt_property_string="")
+  :noindex:
 
   Wrapper around :func:`LocalDistDiffTest` above using:
   *distance_list* = :func:`CreateDistanceList` with *target* and *max_dist* as
@@ -104,6 +107,7 @@ lDDT (deprecated)
 
 .. function:: LocalDistDiffTest(alignment, tolerance, radius, ref_index=0, \
                                 mdl_index=1)
+  :noindex:
 
   Calculates the Local Distance Difference Test score (see previous function)
   starting from an alignment between a reference structure and a model. The
diff --git a/modules/mol/alg/doc/ligand_scoring.rst b/modules/mol/alg/doc/ligand_scoring.rst
new file mode 100644
index 0000000000000000000000000000000000000000..79fcb8dceccc9c44f1130d7ad04a0853d98c1c97
--- /dev/null
+++ b/modules/mol/alg/doc/ligand_scoring.rst
@@ -0,0 +1,20 @@
+:mod:`~ost.mol.alg.ligand_scoring` -- Ligand scoring functions
+------------------------------------------------------------------------------------------
+
+.. module:: ost.mol.alg.ligand_scoring
+   :synopsis: Ligand scoring functions
+
+.. automodule:: ost.mol.alg.ligand_scoring_base
+   :members:
+   :member-order: bysource
+   :synopsis: Scoring of ligands
+
+.. automodule:: ost.mol.alg.ligand_scoring_lddtpli
+   :members:
+   :member-order: bysource
+   :synopsis: Scoring of ligands with lDDT-PLI
+
+.. automodule:: ost.mol.alg.ligand_scoring_scrmsd
+   :members:
+   :member-order: bysource
+   :synopsis: Scoring of ligands with Symmetry-corrected RMSD
\ No newline at end of file
diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst
index 6cb57ea40ab42d659b60bf0c95f7cd9b108c24a4..aab9fc5e207fa376d227ae4dd3fe8ec4e720f9fe 100644
--- a/modules/mol/alg/doc/molalg.rst
+++ b/modules/mol/alg/doc/molalg.rst
@@ -1,9 +1,26 @@
-:mod:`mol.alg <ost.mol.alg>` -- Algorithms for Structures
+:mod:`~ost.mol.alg` -- Algorithms for Structures
 ================================================================================
 
 .. module:: ost.mol.alg
    :synopsis: Algorithms operating on molecular structures
 
+Submodules
+--------------------------------------------------------------------------------
+
+.. toctree::
+  :maxdepth: 1
+
+  chain_mapping
+  contact_score
+  dockq
+  helix_kinks
+  ligand_scoring
+  qsscore
+  scoring
+  stereochemistry
+  structure_analysis
+  trajectory_analysis
+
 Local Distance Test scores (lDDT, DRMSD)
 --------------------------------------------------------------------------------
 
@@ -83,94 +100,62 @@ Local Distance Test scores (lDDT, DRMSD)
     :rtype:  :class:`str`
 
 
-:mod:`stereochemistry <ost.mol.alg.stereochemistry>` -- Stereochemistry Checks
---------------------------------------------------------------------------------
-
-.. warning::
-
-  Stereochemistry checks described in
-  `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_ are
-  considered deprecated. They have been re-implemented and now support
-  nucleotides. The old code is still available and documented
-  :doc:`here <stereochemistry_deprecated>`.
-
-.. automodule:: ost.mol.alg.stereochemistry
-   :members:
-   :member-order: bysource
-   :synopsis: Stereochemistry checks
-
-.. currentmodule:: ost.mol.alg
-
-
-:mod:`scoring <ost.mol.alg.scoring>` -- Specialized scoring functions
---------------------------------------------------------------------------------
-
-.. autoclass:: ost.mol.alg.scoring.lDDTBSScorer
-   :members:
-
-.. autoclass:: ost.mol.alg.scoring.Scorer
-   :members:
-   :member-order: bysource
-
-.. currentmodule:: ost.mol.alg
-
-
-:mod:`ligand_scoring <ost.mol.alg.ligand_scoring>` -- Ligand scoring functions
---------------------------------------------------------------------------------
-
-.. automodule:: ost.mol.alg.ligand_scoring
-   :members:
-   :member-order: bysource
-   :synopsis: Scoring of ligands
-
-
-:mod:`chain_mapping <ost.mol.alg.chain_mapping>` -- Chain Mapping
---------------------------------------------------------------------------------
-
-.. automodule:: ost.mol.alg.chain_mapping
-   :members:
-   :member-order: bysource
-   :synopsis: Chain mapping in assemblies
-
-.. currentmodule:: ost.mol.alg
-
-
-:mod:`qsscore <ost.mol.alg.qsscore>` -- New QS score implementation
---------------------------------------------------------------------------------
-
-.. note::
-
-  This is a new implementation of QS Score, introduced in OpenStructure 2.4 and
-  tightly integrated with the chain mapping algorithms.
-  The :doc:`previous qsscoring code <qsscoring_deprecated>` that comes with
-  `Bertoni et al. <https://www.nature.com/articles/s41598-017-09654-8>`_ is
-  considered deprecated.
-
-.. automodule:: ost.mol.alg.qsscore
-   :members:
-   :member-order: bysource
-   :synopsis: QS Score implementation
-
-.. currentmodule:: ost.mol.alg
-
-
-:mod:`DockQ <ost.mol.alg.dockq>` -- DockQ implementation
---------------------------------------------------------------------------------
-
-.. autofunction:: ost.mol.alg.dockq.DockQ
-
-.. currentmodule:: ost.mol.alg
-
-
-:mod:`Contact Scores <ost.mol.alg.contact_scores>` -- Contact based scores
---------------------------------------------------------------------------------
-
-.. automodule:: ost.mol.alg.contact_score
-   :members:
-   :member-order: bysource
-   :synopsis: Contact Scores
-
-.. currentmodule:: ost.mol.alg
+GDT - Global Distance Test
+--------------------------
+
+  Implements the GDT score, i.e. identifies the largest number of positions
+  that can be superposed within a given distance threshold. The final
+  GDT score is then the returned number divided by the total number of
+  reference positioons. The algorithm is similar to what is described for
+  the LGA tool but simpler. Therefore, the fractions reported by OpenStructure
+  tend to be systematically lower. For benchmarking we computed the full GDT_TS,
+  i.e. average GDT for distance thresholds [1, 2, 4, 8], on all CASP15 TS
+  models. 96.5% of differences to the LGA results from the predictioncenter are
+  within 2 GDT points and 99.2% are within 3 GDT points. The max difference
+  is 7.39 GDT points.
+
+  The algorithm expects two position lists of same length and applies a sliding
+  window with specified length to define a subset of position pairs as starting
+  point for iterative superposition. Each iterative superposition applies the
+  following steps:
+
+  - Compute minimal RMSD superposition on subset of position pairs
+  - Apply superposition on all model positions
+  - Compute pairwise distances of all model positions and reference positions
+  - Define new subset of position pairs: pairs within distance threshold
+  - Stop if subset doesn't change anymore
+
+  The subset in any of the iterations which is largest is stored.
+
+  This is done for each sliding window position and the largest subset ever
+  observed is reported. To avoid long runtimes for large problem sizes, the
+  sliding window is not applied on each possible position but is capped.
+  If the number of positions is larger than this threshold, the sliding
+  window is only applied on N equidistant locations.
+
+  .. function:: GDT(mdl_pos, ref_pos, window_size, max_windows, distance_thresh)
+  
+      Returns number of positions that can be superposed within
+      *distance_thresh* and the respective transformation matrix.
+
+      :param mdl_pos: Positions representing the model, typically alpha-carbon
+                      positions
+      :param ref_pos: Positions representing the reference, typically
+                      alpha-carbon positions
+      :param window_size: Size of the sliding window that is used to serve as
+                          starting point for iterative superposition.
+                          The described benchmark was done with a value of 7.
+      :param max_windows: Cap for number of starting points. The described
+                          benchmark was done with a value of 1000.
+      :param distance_thresh: Distance threshold for GDT algorithm
+      :type mdl_pos: :class:`ost.geom.Vec3List`
+      :type ref_pos: :class:`ost.geom.Vec3List`
+      :type window_size: :class:`int`
+      :type max_windows: :class:`int`
+      :type distance_thresh: :class:`float`
+      :returns: :class:`tuple` with first element being the number of
+                superposable positions (:class:`int`) and the second element the
+                transformation matrix (:class:`ost.geom.Mat4`)
 
 
 .. _steric-clashes:
@@ -1085,26 +1070,7 @@ used to skip frames in the analysis.
   :param view_ring2: Second group of atoms
   :type view_ring2: :class:`~ost.mol.EntityView`.
   :param stride: Size of the increment of the frame's index between two 
-     consecutive frames analyzed.  
-
-
-:mod:`helix_kinks <ost.mol.alg.helix_kinks>` -- Algorithms to calculate Helix Kinks
----------------------------------------------------------------------------------------------------------------
-
-.. automodule:: ost.mol.alg.helix_kinks
-   :members:
-
-:mod:`trajectory_analysis <ost.mol.alg.trajectory_analysis>` -- DRMSD, pairwise distances and more
----------------------------------------------------------------------------------------------------------------
-
-.. automodule:: ost.mol.alg.trajectory_analysis
-   :members:
-
-:mod:`structure_analysis <ost.mol.alg.structure_analysis>` -- Functions to analyze structures
----------------------------------------------------------------------------------------------------------------
-
-.. automodule:: ost.mol.alg.structure_analysis
-   :members:
+     consecutive frames analyzed.
 
 
 .. _mapping-functions:
@@ -1112,8 +1078,6 @@ used to skip frames in the analysis.
 Mapping functions
 --------------------------------------------------------------------------------
 
-.. currentmodule:: ost.mol.alg
-
 The following functions help to convert one residue into another by reusing as
 much as possible from the present atoms. They are mainly meant to map from
 standard amino acid to other standard amino acids or from modified amino acids
@@ -1490,4 +1454,3 @@ from a :class:`ost.io.MMCifInfoBioUnit` or the derived
   :param bu_info: Info object
   :type bu_info: :class:`MMCifInfoBioUnit`/:class:`BUInfo`
   :returns: A :class:`ost.mol.EntityHandle` of the requested biounit
-
diff --git a/modules/mol/alg/doc/molck.rst b/modules/mol/alg/doc/molck.rst
index 7c4d9ee6300a7076e32dd9c81161fde444f35d67..c344308c72a001bff19f60e30cc4075dab9198a4 100644
--- a/modules/mol/alg/doc/molck.rst
+++ b/modules/mol/alg/doc/molck.rst
@@ -1,9 +1,10 @@
+:orphan:
+
 ..  Note on large code blocks: keep max. width to 100 or it will look bad
                                on webpage!
 
-=========================
-Molecular Checker (Molck)
-=========================
+Molck - the Molecular Checker binary (deprecated)
+=================================================
 
 --------------------------------------
 Where can I find the Molck executable? 
diff --git a/modules/mol/alg/doc/qsscore.rst b/modules/mol/alg/doc/qsscore.rst
new file mode 100644
index 0000000000000000000000000000000000000000..7b6f1711f1441ce8d7631c1bb28fab471d3568c6
--- /dev/null
+++ b/modules/mol/alg/doc/qsscore.rst
@@ -0,0 +1,18 @@
+:mod:`~ost.mol.alg.qsscore` -- New QS Score Implementation
+--------------------------------------------------------------------------------
+
+.. module:: ost.mol.alg.qsscore
+   :synopsis: New QS score implementation
+
+.. note::
+
+  This is a new implementation of QS Score, introduced in OpenStructure 2.4 and
+  tightly integrated with the chain mapping algorithms.
+  The :doc:`previous qsscoring code <qsscoring_deprecated>` that comes with
+  `Bertoni et al. <https://www.nature.com/articles/s41598-017-09654-8>`_ is
+  considered deprecated.
+
+.. automodule:: ost.mol.alg.qsscore
+   :members:
+   :member-order: bysource
+   :synopsis: New QS score implementation
diff --git a/modules/mol/alg/doc/scoring.rst b/modules/mol/alg/doc/scoring.rst
new file mode 100644
index 0000000000000000000000000000000000000000..a9651f5fa6f72c2c919a8b334ee33e2686353389
--- /dev/null
+++ b/modules/mol/alg/doc/scoring.rst
@@ -0,0 +1,12 @@
+:mod:`~ost.mol.alg.scoring` -- Specialized Scoring Functions
+---------------------------------------------------------------------------------
+
+.. module:: ost.mol.alg.scoring
+   :synopsis: Specialized scoring functions
+
+.. autoclass:: ost.mol.alg.scoring.lDDTBSScorer
+   :members:
+
+.. autoclass:: ost.mol.alg.scoring.Scorer
+   :members:
+   :member-order: bysource
diff --git a/modules/mol/alg/doc/stereochemistry.rst b/modules/mol/alg/doc/stereochemistry.rst
new file mode 100644
index 0000000000000000000000000000000000000000..2b4f763ebfe8c306c1e8f1a279c05574c0cf9fe0
--- /dev/null
+++ b/modules/mol/alg/doc/stereochemistry.rst
@@ -0,0 +1,7 @@
+:mod:`~ost.mol.alg.stereochemistry` -- Stereochemistry Checks
+--------------------------------------------------------------------------------------
+
+.. automodule:: ost.mol.alg.stereochemistry
+   :members:
+   :member-order: bysource
+   :synopsis: Stereochemistry checks
diff --git a/modules/mol/alg/doc/stereochemistry_deprecated.rst b/modules/mol/alg/doc/stereochemistry_deprecated.rst
index 3a4802a7a3f04f401c83f94db732f5db20cd33b1..b9e2422a8c048f8d833f7b54c88673b40524c962 100644
--- a/modules/mol/alg/doc/stereochemistry_deprecated.rst
+++ b/modules/mol/alg/doc/stereochemistry_deprecated.rst
@@ -3,6 +3,11 @@
 Stereochemistry (deprecated)
 ================================================================================
 
+.. warning::
+
+  These functions in `ost.mol.alg` are deprecated.
+  Consider using the newer implementation in
+  :mod:`~ost.mol.alg.stereochemistry` instead.
 
 .. function:: CheckStructure(ent, \
                              bond_table, \
diff --git a/modules/mol/alg/doc/structure_analysis.rst b/modules/mol/alg/doc/structure_analysis.rst
new file mode 100644
index 0000000000000000000000000000000000000000..79e679ac7720e6ca8e75bb76c33e39476c38f647
--- /dev/null
+++ b/modules/mol/alg/doc/structure_analysis.rst
@@ -0,0 +1,6 @@
+:mod:`~ost.mol.alg.structure_analysis` -- Functions to Analyze Structures
+---------------------------------------------------------------------------------------------------------------
+
+.. automodule:: ost.mol.alg.structure_analysis
+   :synopsis: Functions to analyze structures
+   :members:
\ No newline at end of file
diff --git a/modules/mol/alg/doc/trajectory_analysis.rst b/modules/mol/alg/doc/trajectory_analysis.rst
new file mode 100644
index 0000000000000000000000000000000000000000..b771f65f8a8b70ae94c174822a958f1d8a34b35c
--- /dev/null
+++ b/modules/mol/alg/doc/trajectory_analysis.rst
@@ -0,0 +1,6 @@
+:mod:`~ost.mol.alg.trajectory_analysis` -- DRMSD, Pairwise Distances and More
+---------------------------------------------------------------------------------------------------------------
+
+.. automodule:: ost.mol.alg.trajectory_analysis
+   :synopsis: DRMSD, pairwise distances and more
+   :members:
\ No newline at end of file
diff --git a/modules/mol/alg/pymod/CMakeLists.txt b/modules/mol/alg/pymod/CMakeLists.txt
index 146774722d330305601088fd7fa18735b821c001..a487f3c4fa43da731d7ffa1aa8ead9a79d6dfef8 100644
--- a/modules/mol/alg/pymod/CMakeLists.txt
+++ b/modules/mol/alg/pymod/CMakeLists.txt
@@ -12,6 +12,7 @@ set(OST_MOL_ALG_PYMOD_SOURCES
   export_membrane.cc
   export_entity_to_density.cc
   export_biounit.cc
+  export_gdt.cc
 )
 
 set(OST_MOL_ALG_PYMOD_MODULES
@@ -28,9 +29,13 @@ set(OST_MOL_ALG_PYMOD_MODULES
   scoring.py
   chain_mapping.py
   stereochemistry.py
-  ligand_scoring.py
   dockq.py
   contact_score.py
+  ligand_scoring.py
+  ligand_scoring_base.py
+  ligand_scoring_scrmsd.py
+  ligand_scoring_lddtpli.py
+  bb_lddt.py
 )
 
 if (NOT ENABLE_STATIC)
diff --git a/modules/mol/alg/pymod/bb_lddt.py b/modules/mol/alg/pymod/bb_lddt.py
new file mode 100644
index 0000000000000000000000000000000000000000..36da48b9416acc3f14e4fadd95db0ff5580dfd4b
--- /dev/null
+++ b/modules/mol/alg/pymod/bb_lddt.py
@@ -0,0 +1,550 @@
+import itertools
+import numpy as np
+from scipy.spatial import distance
+
+import time
+from ost import mol
+
+class BBlDDTEntity:
+    """ Helper object for BBlDDT computation
+
+    Holds structural information and getters for interacting chains, i.e.
+    interfaces. Peptide residues are represented by their CA position
+    and nucleotides by C3'.
+
+    :param ent: Structure for BBlDDT score computation
+    :type ent: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
+    :param contact_d: Pairwise distance of residues to be considered as contacts
+    :type contact_d: :class:`float`
+    """
+    def __init__(self, ent, dist_thresh = 15.0,
+                 dist_diff_thresholds = [0.5, 1.0, 2.0, 4.0]):
+        pep_query = "(peptide=true and aname=\"CA\")"
+        nuc_query = "(nucleotide=True and aname=\"C3'\")"
+        self._view = ent.Select(" or ".join([pep_query, nuc_query]))
+        self._dist_thresh = dist_thresh
+        self._dist_diff_thresholds = dist_diff_thresholds
+
+        # the following attributes will be lazily evaluated
+        self._chain_names = None
+        self._interacting_chains = None
+        self._potentially_contributing_chains = None
+        self._sequence = dict()
+        self._pos = dict()
+        self._pair_dist = dict()
+        self._sc_dist = dict()
+        self._n_pair_contacts = None
+        self._n_sc_contacts = None
+        self._n_contacts = None
+        # min and max xyz for elements in pos used for fast collision
+        # detection
+        self._min_pos = dict()
+        self._max_pos = dict()
+
+    @property
+    def view(self):
+        """ Processed structure
+
+        View that only contains representative atoms. That's CA for peptide
+        residues and C3' for nucleotides.
+
+        :type: :class:`ost.mol.EntityView`
+        """
+        return self._view
+
+    @property
+    def dist_thresh(self):
+        """ Pairwise distance of residues to be considered as contacts
+
+        Given at :class:`BBlDDTEntity` construction
+
+        :type: :class:`float`
+        """
+        return self._dist_thresh
+
+    @property
+    def dist_diff_thresholds(self):
+        """ Distance difference thresholds for lDDT computation
+
+        Given at :class:`BBlDDTEntity` construction
+
+        :type: :class:`list` of :class:`float`        
+        """
+        return self._dist_diff_thresholds
+
+    @property
+    def chain_names(self):
+        """ Chain names in :attr:`~view`
+ 
+        Names are sorted
+
+        :type: :class:`list` of :class:`str`
+        """
+        if self._chain_names is None:
+            self._chain_names = sorted([ch.name for ch in self.view.chains])
+        return self._chain_names
+
+    @property
+    def interacting_chains(self):
+        """ Pairs of chains in :attr:`~view` with at least one contact
+
+        :type: :class:`list` of :class:`tuples`
+        """
+        if self._interacting_chains is None:
+            # ugly hack: also computes self._n_pair_contacts
+            # this assumption is made when computing the n_pair_contacts
+            # attribute
+            self._interacting_chains = list()
+            self._n_pair_contacts = list()
+            for x in itertools.combinations(self.chain_names, 2):
+                if self.PotentialInteraction(x[0], x[1]):
+                    n = np.count_nonzero(self.PairDist(x[0], x[1]) < self.dist_thresh)
+                    if n > 0:
+                        self._interacting_chains.append(x)
+                        self._n_pair_contacts.append(n)
+        return self._interacting_chains
+
+    @property
+    def potentially_contributing_chains(self):
+        """ Pairs of chains in :attr:`view` with potential contribution to lDDT
+
+        That are pairs of chains that have at least one interaction within
+        :attr:`~dist_thresh` + max(:attr:`~dist_diff_thresholds`)
+        """
+        if self._potentially_contributing_chains is None:
+            self._potentially_contributing_chains = list()
+            max_dist_diff_thresh = max(self.dist_diff_thresholds)
+            thresh = self.dist_thresh + max_dist_diff_thresh
+            for x in itertools.combinations(self.chain_names, 2):
+                if self.PotentialInteraction(x[0], x[1],
+                                             slack = max_dist_diff_thresh):
+                    n = np.count_nonzero(self.PairDist(x[0], x[1]) < thresh)
+                    if n > 0:
+                        self._potentially_contributing_chains.append(x)
+
+        return self._potentially_contributing_chains
+
+    @property
+    def n_pair_contacts(self):
+        """ Number of contacts in :attr:`~interacting_chains`
+
+        :type: :class:`list` of :class:`int`
+        """
+        if self._n_pair_contacts:
+            # ugly hack: assumption that computing self.interacting_chains
+            # also triggers computation of n_pair_contacts
+            int_chains = self.interacting_chains
+        return self._n_pair_contacts
+
+    @property
+    def n_sc_contacts(self):
+        """ Number of contacts for single chains in :attr:`~chain_names`
+
+        :type: :class:`list` of :class:`int`
+        """
+        if self._n_sc_contacts is None:
+            self._n_sc_contacts = list()
+            for cname in self.chain_names:
+                dist_mat = self.Dist(cname)
+                n = np.count_nonzero(dist_mat < self.dist_thresh)
+                # dist_mat is symmetric => first remove the diagonal from n
+                # as these are distances with itself, i.e. zeroes.
+                # Division by two then removes the symmetric component.
+                self._n_sc_contacts.append(int((n-dist_mat.shape[0])/2))
+        return self._n_sc_contacts
+
+    @property
+    def n_contacts(self):
+        """ Total number of contacts
+
+        That's the sum of all :attr:`~n_pair_contacts` and
+        :attr:`~n_sc_contacts`.
+
+        :type: :class:`int`
+        """
+        if self._n_contacts is None:
+            self._n_contacts = sum(self.n_pair_contacts) + sum(self.n_sc_contacts)
+        return self._n_contacts
+    
+    def GetChain(self, chain_name):
+        """ Get chain by name
+
+        :param chain_name: Chain in :attr:`~view`
+        :type chain_name: :class:`str`
+        """ 
+        chain = self.view.FindChain(chain_name)
+        if not chain.IsValid():
+            raise RuntimeError(f"view has no chain named \"{chain_name}\"")
+        return chain
+
+    def GetSequence(self, chain_name):
+        """ Get sequence of chain
+
+        Returns sequence of specified chain as raw :class:`str`
+
+        :param chain_name: Chain in :attr:`~view`
+        :type chain_name: :class:`str`
+        """
+        if chain_name not in self._sequence:
+            ch = self.GetChain(chain_name)
+            s = ''.join([r.one_letter_code for r in ch.residues])
+            self._sequence[chain_name] = s
+        return self._sequence[chain_name]
+
+    def GetPos(self, chain_name):
+        """ Get representative positions of chain
+
+        That's CA positions for peptide residues and C3' for
+        nucleotides. Returns positions as a numpy array of shape
+        (n_residues, 3).
+
+        :param chain_name: Chain in :attr:`~view`
+        :type chain_name: :class:`str`
+        """
+        if chain_name not in self._pos:
+            ch = self.GetChain(chain_name)
+            pos = np.zeros((ch.GetResidueCount(), 3))
+            for i, r in enumerate(ch.residues):
+                pos[i,:] = r.atoms[0].GetPos().data
+            self._pos[chain_name] = pos
+        return self._pos[chain_name]
+
+    def Dist(self, chain_name):
+        """ Get pairwise distance of residues within same chain
+
+        Returns distances as square numpy array of shape (a,a)
+        where a is the number of residues in specified chain.
+        """
+        if chain_name not in self._sc_dist:
+            self._sc_dist[chain_name] = distance.cdist(self.GetPos(chain_name),
+                                                       self.GetPos(chain_name),
+                                                       'euclidean')
+        return self._sc_dist[chain_name]
+
+    def PairDist(self, chain_name_one, chain_name_two):
+        """ Get pairwise distances between two chains
+
+        Returns distances as numpy array of shape (a, b).
+        Where a is the number of residues of the chain that comes BEFORE the
+        other in :attr:`~chain_names` 
+        """
+        key = (min(chain_name_one, chain_name_two),
+               max(chain_name_one, chain_name_two))
+        if key not in self._pair_dist:
+            self._pair_dist[key] = distance.cdist(self.GetPos(key[0]),
+                                                  self.GetPos(key[1]),
+                                                  'euclidean')
+        return self._pair_dist[key]
+
+    def GetMinPos(self, chain_name):
+        """ Get min x,y,z cooridnates for given chain
+
+        Based on positions that are extracted with GetPos
+
+        :param chain_name: Chain in :attr:`~view`
+        :type chain_name: :class:`str`
+        """
+        if chain_name not in self._min_pos:
+            self._min_pos[chain_name] = self.GetPos(chain_name).min(0)
+        return self._min_pos[chain_name]
+
+    def GetMaxPos(self, chain_name):
+        """ Get max x,y,z cooridnates for given chain
+
+        Based on positions that are extracted with GetPos
+
+        :param chain_name: Chain in :attr:`~view`
+        :type chain_name: :class:`str`
+        """
+        if chain_name not in self._max_pos:
+            self._max_pos[chain_name] = self.GetPos(chain_name).max(0)
+        return self._max_pos[chain_name]
+
+    def PotentialInteraction(self, chain_name_one, chain_name_two,
+                             slack=0.0):
+        """ Returns True if chains potentially interact
+
+        Based on crude collision detection. There is no guarantee
+        that they actually interact if True is returned. However,
+        if False is returned, they don't interact for sure.
+
+        :param chain_name_one: Chain in :attr:`~view`
+        :type chain_name_one: class:`str`
+        :param chain_name_two: Chain in :attr:`~view`
+        :type chain_name_two: class:`str`
+        :param slack: Add slack to interaction distance threshold
+        :type slack: :class:`float`
+        """
+        min_one = self.GetMinPos(chain_name_one)
+        max_one = self.GetMaxPos(chain_name_one)
+        min_two = self.GetMinPos(chain_name_two)
+        max_two = self.GetMaxPos(chain_name_two)
+        if np.max(min_one - max_two) > (self.dist_thresh + slack):
+            return False
+        if np.max(min_two - max_one) > (self.dist_thresh + slack):
+            return False
+        return True
+
+
+class BBlDDTScorer:
+    """ Helper object to compute Backbone only lDDT score
+
+    Tightly integrated into the mechanisms from the chain_mapping module.
+    The prefered way to derive an object of type :class:`BBlDDTScorer` is
+    through the static constructor: :func:`~FromMappingResult`.
+
+    lDDT computation in :func:`BBlDDTScorer.Score` implements caching.
+    Repeated computations with alternative chain mappings thus become faster.
+
+    :param target: Structure designated as "target". Can be fetched from
+                   :class:`ost.mol.alg.chain_mapping.MappingResult`
+    :type target: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
+    :param chem_groups: Groups of chemically equivalent chains in *target*.
+                        Can be fetched from
+                        :class:`ost.mol.alg.chain_mapping.MappingResult`
+    :type chem_groups: :class:`list` of :class:`list` of :class:`str`
+    :param model: Structure designated as "model". Can be fetched from
+                  :class:`ost.mol.alg.chain_mapping.MappingResult`
+    :type model: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
+    :param alns: Each alignment is accessible with ``alns[(t_chain,m_chain)]``.
+                 First sequence is the sequence of the respective chain in
+                 :attr:`~qsent1`, second sequence the one from :attr:`~qsent2`.
+                 Can be fetched from
+                 :class:`ost.mol.alg.chain_mapping.MappingResult`
+    :type alns: :class:`dict` with key: :class:`tuple` of :class:`str`, value:
+                :class:`ost.seq.AlignmentHandle`
+    :param dist_thresh: Max distance of a pairwise interaction in target
+                        to be considered as contact in lDDT
+    :type dist_thresh: :class:`float`
+    :param dist_diff_thresholds: Distance difference thresholds for
+                                 lDDT computations
+    :type dist_diff_thresholds: :class:`list` of :class:`float`
+    """
+    def __init__(self, target, chem_groups, model, alns, dist_thresh = 15.0,
+                 dist_diff_thresholds = [0.5, 1.0, 2.0, 4.0]):
+
+        self._trg = BBlDDTEntity(target, dist_thresh = dist_thresh,
+                                 dist_diff_thresholds=dist_diff_thresholds)
+
+        # ensure that target chain names match the ones in chem_groups
+        chem_group_ch_names = list(itertools.chain.from_iterable(chem_groups))
+        if self._trg.chain_names != sorted(chem_group_ch_names):
+            raise RuntimeError(f"Expect exact same chain names in chem_groups "
+                               f"and in target (which is processed to only "
+                               f"contain peptides/nucleotides). target: "
+                               f"{self._trg.chain_names}, chem_groups: "
+                               f"{chem_group_ch_names}")
+
+        self._chem_groups = chem_groups
+        self._mdl = BBlDDTEntity(model, dist_thresh = dist_thresh,
+                                 dist_diff_thresholds=dist_diff_thresholds)
+        self._alns = alns
+        self._dist_diff_thresholds = dist_diff_thresholds
+        self._dist_thresh = dist_thresh
+
+        # cache for mapped interface scores
+        # key: tuple of tuple ((trg_ch1, trg_ch2),
+        #                     ((mdl_ch1, mdl_ch2))
+        # where the first tuple is lexicographically sorted
+        # the second tuple is mapping dependent
+        # value: numpy array of len(dist_thresholds) representing the
+        # respective numbers of fulfilled contacts
+        self._pairwise_cache = dict()
+
+        # cache for mapped single chain scores
+        # key: tuple (trg_ch, mdl_ch)
+        # value: numpy array of len(dist_thresholds) representing the
+        # respective numbers of fulfilled contacts
+        self._sc_cache = dict()
+
+    @staticmethod
+    def FromMappingResult(mapping_result, dist_thresh = 15.0,
+                          dist_diff_thresholds = [0.5, 1.0, 2.0, 4.0]):
+        """ The preferred way to get a :clas:`BBlDDTScorer`
+
+        Static constructor that derives an object of type :class:`QSScorer`
+        using a :class:`ost.mol.alg.chain_mapping.MappingResult`
+
+        :param mapping_result: Data source
+        :type mapping_result: :class:`ost.mol.alg.chain_mapping.MappingResult`
+        :param dist_thresh: The lDDT distance threshold
+        :type dist_thresh: :class:`float`
+        :param dist_diff_thresholds: The lDDT distance difference thresholds
+        :type dist_diff_thresholds: :class:`list` of :class:`float`       
+        """
+        scorer = BBlDDTScorer(mapping_result.target, mapping_result.chem_groups,
+                              mapping_result.model, alns = mapping_result.alns,
+                              dist_thresh = dist_thresh,
+                              dist_diff_thresholds = dist_diff_thresholds)
+        return scorer
+
+    @property
+    def trg(self):
+        """ The :class:`BBlDDTEntity` representing target
+
+        :type: :class:`BBlDDTEntity`
+        """
+        return self._trg
+
+    @property
+    def mdl(self):
+        """ The :class:`BBlDDTEntity` representing model
+
+        :type: :class:`BBlDDTEntity`
+        """
+        return self._mdl
+
+    @property
+    def alns(self):
+        """ Alignments between chains in :attr:`~trg` and :attr:`~mdl`
+
+        Provided at object construction. Each alignment is accessible with
+        ``alns[(t_chain,m_chain)]``. First sequence is the sequence of the
+        respective chain in :attr:`~trg`, second sequence the one from
+        :attr:`~mdl`.
+
+        :type: :class:`dict` with key: :class:`tuple` of :class:`str`, value:
+               :class:`ost.seq.AlignmentHandle`
+        """
+        return self._alns
+
+    @property
+    def chem_groups(self):
+        """ Groups of chemically equivalent chains in :attr:`~trg`
+
+        Provided at object construction
+
+        :type: :class:`list` of :class:`list` of :class:`str`
+        """
+        return self._chem_groups
+
+    def Score(self, mapping, check=True):
+        """ Computes Backbone lDDT given chain mapping
+
+        Again, the preferred way is to get *mapping* is from an object
+        of type :class:`ost.mol.alg.chain_mapping.MappingResult`.
+
+        :param mapping: see 
+                        :attr:`ost.mol.alg.chain_mapping.MappingResult.mapping`
+        :type mapping: :class:`list` of :class:`list` of :class:`str`
+        :param check: Perform input checks, can be disabled for speed purposes
+                      if you know what you're doing.
+        :type check: :class:`bool`
+        :returns: The score
+        """
+        if check:
+            # ensure that dimensionality of mapping matches self.chem_groups
+            if len(self.chem_groups) != len(mapping):
+                raise RuntimeError("Dimensions of self.chem_groups and mapping "
+                                   "must match")
+            for a,b in zip(self.chem_groups, mapping):
+                if len(a) != len(b):
+                    raise RuntimeError("Dimensions of self.chem_groups and "
+                                       "mapping must match")
+            # ensure that chain names in mapping are all present in qsent2
+            for name in itertools.chain.from_iterable(mapping):
+                if name is not None and name not in self.mdl.chain_names:
+                    raise RuntimeError(f"Each chain in mapping must be present "
+                                       f"in self.mdl. No match for "
+                                       f"\"{name}\"")
+
+        flat_mapping = dict()
+        for a, b in zip(self.chem_groups, mapping):
+            flat_mapping.update({x: y for x, y in zip(a, b) if y is not None})
+
+        return self.FromFlatMapping(flat_mapping)
+
+    def FromFlatMapping(self, flat_mapping):
+        """ Same as :func:`Score` but with flat mapping
+
+        :param flat_mapping: Dictionary with target chain names as keys and
+                             the mapped model chain names as value
+        :type flat_mapping: :class:`dict` with :class:`str` as key and value
+        :returns: :class:`float` representing lDDT
+        """
+        n_conserved = np.zeros(len(self._dist_diff_thresholds), dtype=np.int32)
+
+        # process single chains
+        for cname in self.trg.chain_names:
+            if cname in flat_mapping:
+                n_conserved += self._NSCConserved(cname, flat_mapping[cname])
+
+        # process interfaces
+        for interface in self.trg.interacting_chains:
+            if interface[0] in flat_mapping and interface[1] in flat_mapping:
+                mdl_interface = (flat_mapping[interface[0]],
+                                 flat_mapping[interface[1]])
+                n_conserved += self._NPairConserved(interface, mdl_interface)
+
+        return np.mean(n_conserved / self.trg.n_contacts)
+
+    def _NSCConserved(self, trg_ch, mdl_ch):
+        if (trg_ch, mdl_ch) in self._sc_cache:
+            return self._sc_cache[(trg_ch, mdl_ch)]
+        trg_dist = self.trg.Dist(trg_ch)
+        mdl_dist = self.mdl.Dist(mdl_ch)
+        trg_indices, mdl_indices = self._IndexMapping(trg_ch, mdl_ch)
+        trg_dist = trg_dist[np.ix_(trg_indices, trg_indices)]
+        mdl_dist = mdl_dist[np.ix_(mdl_indices, mdl_indices)]
+        # mask to select relevant distances (dist in trg < dist_thresh)
+        # np.triu zeroes the values below the diagonal
+        mask = np.triu(trg_dist < self._dist_thresh)
+        n_diag = trg_dist.shape[0]
+        trg_dist = trg_dist[mask]
+        mdl_dist = mdl_dist[mask]
+        dist_diffs = np.absolute(trg_dist - mdl_dist)
+        n_conserved = np.zeros(len(self._dist_diff_thresholds), dtype=np.int32)
+        for thresh_idx, thresh in enumerate(self._dist_diff_thresholds):
+            N = (dist_diffs < thresh).sum()
+            # still need to consider the 0.0 dist diffs on the diagonal
+            n_conserved[thresh_idx] = int((N - n_diag))
+        self._sc_cache[(trg_ch, mdl_ch)] = n_conserved
+        return n_conserved
+
+    def _NPairConserved(self, trg_int, mdl_int):
+        key_one = (trg_int, mdl_int)
+        if key_one in self._pairwise_cache:
+            return self._pairwise_cache[key_one]
+        key_two = ((trg_int[1], trg_int[0]), (mdl_int[1], mdl_int[0]))
+        if key_two in self._pairwise_cache:
+            return self._pairwise_cache[key_two]
+        trg_dist = self.trg.PairDist(trg_int[0], trg_int[1])
+        mdl_dist = self.mdl.PairDist(mdl_int[0], mdl_int[1])
+        if trg_int[0] > trg_int[1]:
+            trg_dist = trg_dist.transpose()
+        if mdl_int[0] > mdl_int[1]:
+            mdl_dist = mdl_dist.transpose()
+        trg_indices_1, mdl_indices_1 = self._IndexMapping(trg_int[0], mdl_int[0])
+        trg_indices_2, mdl_indices_2 = self._IndexMapping(trg_int[1], mdl_int[1])
+        trg_dist = trg_dist[np.ix_(trg_indices_1, trg_indices_2)]
+        mdl_dist = mdl_dist[np.ix_(mdl_indices_1, mdl_indices_2)]
+        # reduce to relevant distances (dist in trg < dist_thresh)
+        mask = trg_dist < self._dist_thresh
+        trg_dist = trg_dist[mask]
+        mdl_dist = mdl_dist[mask]
+        dist_diffs = np.absolute(trg_dist - mdl_dist)
+        n_conserved = np.zeros(len(self._dist_diff_thresholds), dtype=np.int32)
+        for thresh_idx, thresh in enumerate(self._dist_diff_thresholds):
+            n_conserved[thresh_idx] = (dist_diffs < thresh).sum()
+        self._pairwise_cache[key_one] = n_conserved
+        return n_conserved
+
+    def _IndexMapping(self, ch1, ch2):
+        """ Fetches aln and returns indices of aligned residues
+
+        returns 2 numpy arrays containing the indices of residues in
+        ch1 and ch2 which are aligned
+        """
+        mapped_indices_1 = list()
+        mapped_indices_2 = list()
+        idx_1 = 0
+        idx_2 = 0
+        for col in self.alns[(ch1, ch2)]:
+            if col[0] != '-' and col[1] != '-':
+                mapped_indices_1.append(idx_1)
+                mapped_indices_2.append(idx_2)
+            if col[0] != '-':
+                idx_1 +=1
+            if col[1] != '-':
+                idx_2 +=1
+        return (np.array(mapped_indices_1), np.array(mapped_indices_2))
diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py
index 5e90c49dc292c3108524e5c5ce0853f7065dfd18..b19107ba5fc0640ed6a068a27517b0acd257a0aa 100644
--- a/modules/mol/alg/pymod/chain_mapping.py
+++ b/modules/mol/alg/pymod/chain_mapping.py
@@ -18,6 +18,7 @@ from ost import mol
 from ost import geom
 
 from ost.mol.alg import lddt
+from ost.mol.alg import bb_lddt
 from ost.mol.alg import qsscore
 
 def _CSel(ent, cnames):
@@ -786,10 +787,11 @@ class ChainMapper:
 
 
     def GetlDDTMapping(self, model, inclusion_radius=15.0,
-                       thresholds=[0.5, 1.0, 2.0, 4.0], strategy="naive",
+                       thresholds=[0.5, 1.0, 2.0, 4.0], strategy="heuristic",
                        steep_opt_rate = None, block_seed_size = 5,
                        block_blocks_per_chem_group = 5,
-                       chem_mapping_result = None):
+                       chem_mapping_result = None,
+                       heuristic_n_max_naive = 40320):
         """ Identify chain mapping by optimizing lDDT score
 
         Maps *model* chain sequences to :attr:`~chem_groups` and find mapping
@@ -822,6 +824,12 @@ class ChainMapper:
           extend them to *block_seed_size*. *block_blocks_per_chem_group*
           for each chem group are selected for exhaustive extension.
 
+        * **heuristic**: Uses *naive* strategy if number of possible mappings
+          is within *heuristic_n_max_naive*. The default of 40320 corresponds
+          to an octamer (8!=40320). A structure with stoichiometry A6B2 would be
+          6!*2!=1440 etc. If the number of possible mappings is larger,
+          *greedy_full* is used.
+
         Sets :attr:`MappingResult.opt_score` in case of no trivial one-to-one
         mapping. 
 
@@ -859,7 +867,8 @@ class ChainMapper:
         :returns: A :class:`MappingResult`
         """
 
-        strategies = ["naive", "greedy_fast", "greedy_full", "greedy_block"]
+        strategies = ["naive", "greedy_fast", "greedy_full", "greedy_block",
+                      "heuristic"]
         if strategy not in strategies:
             raise RuntimeError(f"Strategy must be in {strategies}")
 
@@ -887,6 +896,13 @@ class ChainMapper:
             return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
                                  one_to_one, alns)
 
+        if strategy == "heuristic":
+            if _NMappingsWithin(self.chem_groups, chem_mapping,
+                                heuristic_n_max_naive):
+                strategy = "naive"
+            else:
+                strategy = "greedy_full"
+
         mapping = None
         opt_lddt = None
 
@@ -910,7 +926,7 @@ class ChainMapper:
                 mapping = _lDDTGreedyBlock(the_greed, block_seed_size,
                                            block_blocks_per_chem_group)
             # cached => lDDT computation is fast here
-            opt_lddt = the_greed.lDDT(self.chem_groups, mapping)
+            opt_lddt = the_greed.Score(mapping)
 
         alns = dict()
         for ref_group, mdl_group in zip(self.chem_groups, mapping):
@@ -925,10 +941,11 @@ class ChainMapper:
                              mapping, alns, opt_score = opt_lddt)
 
 
-    def GetQSScoreMapping(self, model, contact_d = 12.0, strategy = "naive",
+    def GetQSScoreMapping(self, model, contact_d = 12.0, strategy = "heuristic",
                           block_seed_size = 5, block_blocks_per_chem_group = 5,
-                          steep_opt_rate = None, chem_mapping_result = None,
-                          greedy_prune_contact_map = False):
+                          heuristic_n_max_naive = 40320, steep_opt_rate = None,
+                          chem_mapping_result = None,
+                          greedy_prune_contact_map = True):
         """ Identify chain mapping based on QSScore
 
         Scoring is based on CA/C3' positions which are present in all chains of
@@ -954,6 +971,12 @@ class ChainMapper:
           extend them to *block_seed_size*. *block_blocks_per_chem_group*
           for each chem group are selected for exhaustive extension.
 
+        * **heuristic**: Uses *naive* strategy if number of possible mappings
+          is within *heuristic_n_max_naive*. The default of 40320 corresponds
+          to an octamer (8!=40320). A structure with stoichiometry A6B2 would be
+          6!*2!=1440 etc. If the number of possible mappings is larger,
+          *greedy_full* is used.
+
         Sets :attr:`MappingResult.opt_score` in case of no trivial one-to-one
         mapping.
 
@@ -962,7 +985,8 @@ class ChainMapper:
         :param contact_d: Max distance between two residues to be considered as 
                           contact in qs scoring
         :type contact_d: :class:`float` 
-        :param strategy: Strategy for sampling, must be in ["naive"]
+        :param strategy: Strategy for sampling, must be in ["naive",
+                         "greedy_fast", "greedy_full", "greedy_block"]
         :type strategy: :class:`str`
         :param chem_mapping_result: Pro param. The result of
                                     :func:`~GetChemMapping` where you provided
@@ -983,7 +1007,7 @@ class ChainMapper:
         :returns: A :class:`MappingResult`
         """
 
-        strategies = ["naive", "greedy_fast", "greedy_full", "greedy_block"]
+        strategies = ["naive", "greedy_fast", "greedy_full", "greedy_block", "heuristic"]
         if strategy not in strategies:
             raise RuntimeError(f"strategy must be {strategies}")
 
@@ -995,7 +1019,6 @@ class ChainMapper:
                                        self.chem_group_alignments,
                                        chem_mapping,
                                        chem_group_alns)
-
         # check for the simplest case
         one_to_one = _CheckOneToOneMapping(self.chem_groups, chem_mapping)
         if one_to_one is not None:
@@ -1009,6 +1032,14 @@ class ChainMapper:
                         alns[(ref_ch, mdl_ch)] = aln
             return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
                                  one_to_one, alns)
+
+        if strategy == "heuristic":
+            if _NMappingsWithin(self.chem_groups, chem_mapping,
+                                heuristic_n_max_naive):
+                strategy = "naive"
+            else:
+                strategy = "greedy_full"
+
         mapping = None
         opt_qsscore = None
 
@@ -1033,7 +1064,7 @@ class ChainMapper:
                 mapping = _QSScoreGreedyBlock(the_greed, block_seed_size,
                                               block_blocks_per_chem_group)
             # cached => QSScore computation is fast here
-            opt_qsscore = the_greed.Score(mapping, check=False)
+            opt_qsscore = the_greed.Score(mapping, check=False).QS_global
               
         alns = dict()
         for ref_group, mdl_group in zip(self.chem_groups, mapping):
@@ -1047,71 +1078,42 @@ class ChainMapper:
         return MappingResult(self.target, mdl, self.chem_groups, chem_mapping,
                              mapping, alns, opt_score = opt_qsscore)
 
-    def GetRigidMapping(self, model, strategy = "greedy_single_gdtts",
-                        single_chain_gdtts_thresh=0.4, subsampling=None,
-                        first_complete=False, iterative_superposition=False,
-                        chem_mapping_result = None):
-        """Identify chain mapping based on rigid superposition
+    def GetRMSDMapping(self, model, strategy = "heuristic", subsampling=50,
+                       chem_mapping_result = None, heuristic_n_max_naive = 120):
+        """Identify chain mapping based on minimal RMSD superposition
 
         Superposition and scoring is based on CA/C3' positions which are present
         in all chains of a :attr:`chem_groups` as well as the *model*
         chains which are mapped to that respective chem group.
 
-        Transformations to superpose *model* onto :attr:`ChainMapper.target`
-        are estimated using all possible combinations of target and model chains
-        within the same chem groups and build the basis for further extension.
-
-        There are four extension strategies:
+        The following strategies are available:
 
-        * **greedy_single_gdtts**: Iteratively add the model/target chain pair
-          that adds the most conserved contacts based on the GDT-TS metric
-          (Number of CA/C3' atoms within [8, 4, 2, 1] Angstrom). The mapping
-          with highest GDT-TS score is returned. However, that mapping is not
-          guaranteed to be complete (see *single_chain_gdtts_thresh*).
+        * **naive**: Naively iterate all possible mappings and return the one
+          with lowes RMSD.
 
-        * **greedy_iterative_gdtts**: Same as greedy_single_gdtts except that
-          the transformation gets updated with each added chain pair.
+        * **greedy_single**: perform all vs. all single chain superpositions
+          within the respective ref/mdl chem groups to use as starting points.
+          For each starting point, iteratively add the model/target chain pair
+          with lowest RMSD until a full mapping is achieved. The mapping with
+          lowest RMSD is returned.
 
-        * **greedy_single_rmsd**: Conceptually similar to greedy_single_gdtts
-          but the added chain pairs are the ones with lowest RMSD.
-          The mapping with lowest overall RMSD gets returned.
-          *single_chain_gdtts_thresh* is only applied to derive the initial
-          transformations. After that, the minimal RMSD chain pair gets
-          iteratively added without applying any threshold.
+        * **greedy_iterative**: Same as greedy_single_rmsd exept that the
+          transformation gets updated with each added chain pair.
 
-        * **greedy_iterative_rmsd**: Same as greedy_single_rmsd exept that
-          the transformation gets updated with each added chain pair.
-          *single_chain_gdtts_thresh* is only applied to derive the initial
-          transformations. After that, the minimal RMSD chain pair gets
-          iteratively added without applying any threshold.
+        * **heuristic**: Uses *naive* strategy if number of possible mappings
+          is within *heuristic_n_max_naive*. The default of 120 corresponds
+          to a homo-pentamer (5!=120). If the number of possible mappings is
+          larger, *greedy_iterative* is used.
 
         :param model: Model to map
         :type model: :class:`ost.mol.EntityView`/:class:`ost.mol.EntityHandle`
-        :param strategy: Strategy to extend mappings from initial transforms,
-                         see description above. Must be in ["greedy_single",
-                         "greedy_iterative", "greedy_iterative_rmsd"]
+        :param strategy: Strategy for sampling. Must be in ["naive",
+                         "greedy_single", "greedy_iterative"]
         :type strategy: :class:`str`
-        :param single_chain_gdtts_thresh: Minimal GDT-TS score for model/target
-                                          chain pair to be added to mapping.
-                                          Mapping extension for a given
-                                          transform stops when no pair fulfills
-                                          this threshold, potentially leading to
-                                          an incomplete mapping.
-        :type single_chain_gdtts_thresh: :class:`float`
-        :param subsampling: If given, only use an equally distributed subset
-                            of all CA/C3' positions for superposition/scoring.
+        :param subsampling: If given, only an equally distributed subset
+                            of CA/C3' positions in each chain are used for
+                            superposition/scoring.
         :type subsampling: :class:`int`
-        :param first_complete: Avoid full enumeration and return first found
-                               mapping that covers all model chains or all
-                               target chains. Has no effect on
-                               greedy_iterative_rmsd strategy.
-        :type first_complete: :class:`bool`
-        :param iterative_superposition: Whether to compute inital
-                                        transformations with
-                                        :func:`ost.mol.alg.IterativeSuperposeSVD`
-                                        as oposed to
-                                        :func:`ost.mol.alg.SuperposeSVD`
-        :type iterative_superposition: :class:`bool`
         :param chem_mapping_result: Pro param. The result of
                                     :func:`~GetChemMapping` where you provided
                                     *model*. If set, *model* parameter is not
@@ -1120,8 +1122,8 @@ class ChainMapper:
         :returns: A :class:`MappingResult`
         """
 
-        strategies = ["greedy_single_gdtts", "greedy_iterative_gdtts",
-                      "greedy_single_rmsd", "greedy_iterative_rmsd"]
+        strategies = ["naive", "greedy_single", "greedy_iterative", "heuristic"]
+
         if strategy not in strategies:
             raise RuntimeError(f"strategy must be {strategies}")
 
@@ -1153,57 +1155,49 @@ class ChainMapper:
                                                   chem_group_alns,
                                                   max_pos = subsampling)
 
-        # get transforms of any mdl chain onto any trg chain in same chem group
-        # that fulfills gdtts threshold
-        initial_transforms = list()
-        initial_mappings = list()
-        for trg_pos, trg_chains, mdl_pos, mdl_chains in zip(trg_group_pos,
-                                                            self.chem_groups,
-                                                            mdl_group_pos,
-                                                            chem_mapping):
-            for t_pos, t in zip(trg_pos, trg_chains):
-                for m_pos, m in zip(mdl_pos, mdl_chains):
-                    if len(t_pos) >= 3 and len(m_pos) >= 3:
-                        transform = _GetTransform(m_pos, t_pos,
-                                                  iterative_superposition)
-                        t_m_pos = geom.Vec3List(m_pos)
-                        t_m_pos.ApplyTransform(transform)
-                        gdt = t_pos.GetGDTTS(t_m_pos)
-                        if gdt >= single_chain_gdtts_thresh:
-                            initial_transforms.append(transform)
-                            initial_mappings.append((t,m))
-
-        if strategy == "greedy_single_gdtts":
-            mapping = _SingleRigidGDTTS(initial_transforms, initial_mappings,
-                                        self.chem_groups, chem_mapping,
-                                        trg_group_pos, mdl_group_pos,
-                                        single_chain_gdtts_thresh,
-                                        iterative_superposition, first_complete,
-                                        len(self.target.chains),
-                                        len(mdl.chains))
-
-        elif strategy == "greedy_iterative_gdtts":
-            mapping = _IterativeRigidGDTTS(initial_transforms, initial_mappings,
-                                           self.chem_groups, chem_mapping,
-                                           trg_group_pos, mdl_group_pos,
-                                           single_chain_gdtts_thresh,
-                                           iterative_superposition,
-                                           first_complete,
-                                           len(self.target.chains),
-                                           len(mdl.chains))
-
-        elif strategy == "greedy_single_rmsd":
-            mapping = _SingleRigidRMSD(initial_transforms, initial_mappings,
-                                       self.chem_groups, chem_mapping,
-                                       trg_group_pos, mdl_group_pos,
-                                       iterative_superposition)
-
-
-        elif strategy == "greedy_iterative_rmsd":
-            mapping = _IterativeRigidRMSD(initial_transforms, initial_mappings,
-                                          self.chem_groups, chem_mapping,
-                                          trg_group_pos, mdl_group_pos,
-                                          iterative_superposition)
+        if strategy == "heuristic":
+            if _NMappingsWithin(self.chem_groups, chem_mapping,
+                                heuristic_n_max_naive):
+                strategy = "naive"
+            else:
+                strategy = "greedy_iterative"
+
+        mapping = None
+
+        if strategy.startswith("greedy"):
+          # get transforms of any mdl chain onto any trg chain in same chem
+          # group that fulfills gdtts threshold
+          initial_transforms = list()
+          initial_mappings = list()
+          for trg_pos, trg_chains, mdl_pos, mdl_chains in zip(trg_group_pos,
+                                                              self.chem_groups,
+                                                              mdl_group_pos,
+                                                              chem_mapping):
+              for t_pos, t in zip(trg_pos, trg_chains):
+                  for m_pos, m in zip(mdl_pos, mdl_chains):
+                      if len(t_pos) >= 3 and len(m_pos) >= 3:
+                          transform = _GetTransform(m_pos, t_pos, False)
+                          initial_transforms.append(transform)
+                          initial_mappings.append((t,m))
+
+          if strategy == "greedy_single":
+              mapping = _SingleRigidRMSD(initial_transforms,
+                                         initial_mappings,
+                                         self.chem_groups,
+                                         chem_mapping,
+                                         trg_group_pos,
+                                         mdl_group_pos)
+
+
+          elif strategy == "greedy_iterative":
+              mapping = _IterativeRigidRMSD(initial_transforms,
+                                            initial_mappings,
+                                            self.chem_groups, chem_mapping,
+                                            trg_group_pos, mdl_group_pos)
+        elif strategy == "naive":
+            mapping = _NaiveRMSD(self.chem_groups, chem_mapping,
+                                 trg_group_pos, mdl_group_pos,
+                                 self.n_max_naive)
 
         # translate mapping format and return
         final_mapping = list()
@@ -1237,15 +1231,19 @@ class ChainMapper:
         performed (greedy_prune_contact_map = True). The default for
         *n_max_naive* of 40320 corresponds to an octamer (8!=40320). A
         structure with stoichiometry A6B2 would be 6!*2!=1440 etc.
+
+        If :attr:`~target` has nucleotide sequences, the QS-score target
+        function is replaced with a backbone only lDDT score that has
+        an inclusion radius of 30A. 
         """
-        chem_mapping_res = self.GetChemMapping(model)
-        if _NMappingsWithin(self.chem_groups, chem_mapping_res[0], n_max_naive):
-            return self.GetQSScoreMapping(model, strategy="naive",
-                                          chem_mapping_result=chem_mapping_res)
+        if len(self.polynuc_seqs) > 0:
+            return self.GetlDDTMapping(model, strategy = "heuristic",
+                                       inclusion_radius = 30.0,
+                                       heuristic_n_max_naive = n_max_naive)
         else:
-            return self.GetQSScoreMapping(model, strategy="greedy_full",
+            return self.GetQSScoreMapping(model, strategy="heuristic",
                                           greedy_prune_contact_map=True,
-                                          chem_mapping_result=chem_mapping_res)
+                                          heuristic_n_max_naive = n_max_naive)
 
     def GetRepr(self, substructure, model, topn=1, inclusion_radius=15.0,
                 thresholds=[0.5, 1.0, 2.0, 4.0], bb_only=False,
@@ -1687,13 +1685,13 @@ class _Aligner:
         :returns: Alignment with s1 as first and s2 as second sequence 
         """
         if chem_type == mol.ChemType.AMINOACIDS:
-            return seq.alg.GlobalAlign(s1, s2, self.pep_subst_mat,
-                                       gap_open=self.pep_gap_open,
-                                       gap_ext=self.pep_gap_ext)[0]
+            return seq.alg.SemiGlobalAlign(s1, s2, self.pep_subst_mat,
+                                           gap_open=self.pep_gap_open,
+                                           gap_ext=self.pep_gap_ext)[0]
         elif chem_type == mol.ChemType.NUCLEOTIDES:
-            return seq.alg.GlobalAlign(s1, s2, self.nuc_subst_mat,
-                                       gap_open=self.nuc_gap_open,
-                                       gap_ext=self.nuc_gap_ext)[0]
+            return seq.alg.SemiGlobalAlign(s1, s2, self.nuc_subst_mat,
+                                           gap_open=self.nuc_gap_open,
+                                           gap_ext=self.nuc_gap_ext)[0]
         else:
             raise RuntimeError("Invalid ChemType")
         return aln
@@ -2040,166 +2038,25 @@ def _CheckOneToOneMapping(ref_chains, mdl_chains):
     else:
         return None
 
-class _lDDTDecomposer:
-
-    def __init__(self, ref, mdl, ref_mdl_alns, inclusion_radius = 15.0,
-                 thresholds = [0.5, 1.0, 2.0, 4.0]):
-        """ Compute backbone only lDDT scores for ref/mdl
-
-        Uses the pairwise decomposable property of backbone only lDDT and
-        implements a caching mechanism to efficiently enumerate different
-        chain mappings. 
-        """
-
-        self.ref = ref
-        self.mdl = mdl
-        self.ref_mdl_alns = ref_mdl_alns
-        self.inclusion_radius = inclusion_radius
-        self.thresholds = thresholds
-
-        # keep track of single chains and interfaces in ref
-        self.ref_chains = list() # e.g. ['A', 'B', 'C']
-        self.ref_interfaces = list() # e.g. [('A', 'B'), ('A', 'C')]
-
-        # holds lDDT scorer for each chain in ref
-        # key: chain name, value: scorer
-        self.single_chain_scorer = dict()
-
-        # cache for single chain conserved contacts
-        # key: tuple (ref_ch, mdl_ch) value: number of conserved contacts
-        self.single_chain_cache = dict()
-
-        # holds lDDT scorer for each pairwise interface in target
-        # key: tuple (ref_ch1, ref_ch2), value: scorer
-        self.interface_scorer = dict()
-
-        # cache for interface conserved contacts
-        # key: tuple of tuple ((ref_ch1, ref_ch2),((mdl_ch1, mdl_ch2))
-        # value: number of conserved contacts
-        self.interface_cache = dict()
-
-        self.n = 0
-
-        self._SetupScorer()
-
-    def _SetupScorer(self):
-        for ch in self.ref.chains:
-            # Select everything close to that chain
-            query = f"{self.inclusion_radius} <> "
-            query += f"[cname={mol.QueryQuoteName(ch.GetName())}] "
-            query += f"and cname!={mol.QueryQuoteName(ch.GetName())}"
-            for close_ch in self.ref.Select(query).chains:
-                k1 = (ch.GetName(), close_ch.GetName())
-                k2 = (close_ch.GetName(), ch.GetName())
-                if k1 not in self.interface_scorer and \
-                k2 not in self.interface_scorer:
-                    dimer_ref = _CSel(self.ref, [k1[0], k1[1]])
-                    s = lddt.lDDTScorer(dimer_ref, bb_only=True)
-                    self.interface_scorer[k1] = s
-                    self.interface_scorer[k2] = s
-                    self.n += self.interface_scorer[k1].n_distances_ic
-                    self.ref_interfaces.append(k1)
-                    # single chain scorer are actually interface scorers to save
-                    # some distance calculations
-                    if ch.GetName() not in self.single_chain_scorer:
-                        self.single_chain_scorer[ch.GetName()] = s
-                        self.n += s.GetNChainContacts(ch.GetName(),
-                                                      no_interchain=True)
-                        self.ref_chains.append(ch.GetName())
-                    if close_ch.GetName() not in self.single_chain_scorer:
-                        self.single_chain_scorer[close_ch.GetName()] = s
-                        self.n += s.GetNChainContacts(close_ch.GetName(),
-                                                      no_interchain=True)
-                        self.ref_chains.append(close_ch.GetName())
-
-        # add any missing single chain scorer
-        for ch in self.ref.chains:
-            if ch.GetName() not in self.single_chain_scorer:
-                single_chain_ref = _CSel(self.ref, [ch.GetName()])
-                self.single_chain_scorer[ch.GetName()] = \
-                lddt.lDDTScorer(single_chain_ref, bb_only = True)
-                self.n += self.single_chain_scorer[ch.GetName()].n_distances
-                self.ref_chains.append(ch.GetName())
-
-    def lDDT(self, ref_chain_groups, mdl_chain_groups):
-
-        flat_map = dict()
-        for ref_chains, mdl_chains in zip(ref_chain_groups, mdl_chain_groups):
-            for ref_ch, mdl_ch in zip(ref_chains, mdl_chains):
-                flat_map[ref_ch] = mdl_ch
-
-        return self.lDDTFromFlatMap(flat_map)
-
-
-    def lDDTFromFlatMap(self, flat_map):
-        conserved = 0
-
-        # do single chain scores
-        for ref_ch in self.ref_chains:
-            if ref_ch in flat_map and flat_map[ref_ch] is not None:
-                conserved += self.SCCounts(ref_ch, flat_map[ref_ch])
-
-        # do interfaces
-        for ref_ch1, ref_ch2 in self.ref_interfaces:
-            if ref_ch1 in flat_map and ref_ch2 in flat_map:
-                mdl_ch1 = flat_map[ref_ch1]
-                mdl_ch2 = flat_map[ref_ch2]
-                if mdl_ch1 is not None and mdl_ch2 is not None:
-                    conserved += self.IntCounts(ref_ch1, ref_ch2, mdl_ch1,
-                                                mdl_ch2)
-
-        return conserved / (len(self.thresholds) * self.n)
-
-    def SCCounts(self, ref_ch, mdl_ch):
-        if not (ref_ch, mdl_ch) in self.single_chain_cache:
-            alns = dict()
-            alns[mdl_ch] = self.ref_mdl_alns[(ref_ch, mdl_ch)]
-            mdl_sel = _CSel(self.mdl, [mdl_ch])
-            s = self.single_chain_scorer[ref_ch]
-            _,_,_,conserved,_,_,_ = s.lDDT(mdl_sel,
-                                           residue_mapping=alns,
-                                           return_dist_test=True,
-                                           no_interchain=True,
-                                           chain_mapping={mdl_ch: ref_ch},
-                                           check_resnames=False)
-            self.single_chain_cache[(ref_ch, mdl_ch)] = conserved
-        return self.single_chain_cache[(ref_ch, mdl_ch)]
-
-    def IntCounts(self, ref_ch1, ref_ch2, mdl_ch1, mdl_ch2):
-        k1 = ((ref_ch1, ref_ch2),(mdl_ch1, mdl_ch2))
-        k2 = ((ref_ch2, ref_ch1),(mdl_ch2, mdl_ch1))
-        if k1 not in self.interface_cache and k2 not in self.interface_cache:
-            alns = dict()
-            alns[mdl_ch1] = self.ref_mdl_alns[(ref_ch1, mdl_ch1)]
-            alns[mdl_ch2] = self.ref_mdl_alns[(ref_ch2, mdl_ch2)]
-            mdl_sel = _CSel(self.mdl, [mdl_ch1, mdl_ch2])
-            s = self.interface_scorer[(ref_ch1, ref_ch2)]
-            _,_,_,conserved,_,_,_ = s.lDDT(mdl_sel,
-                                           residue_mapping=alns,
-                                           return_dist_test=True,
-                                           no_intrachain=True,
-                                           chain_mapping={mdl_ch1: ref_ch1,
-                                                          mdl_ch2: ref_ch2},
-                                           check_resnames=False)
-            self.interface_cache[k1] = conserved
-            self.interface_cache[k2] = conserved
-        return self.interface_cache[k1]
-
-class _lDDTGreedySearcher(_lDDTDecomposer):
+class _lDDTGreedySearcher(bb_lddt.BBlDDTScorer):
     def __init__(self, ref, mdl, ref_chem_groups, mdl_chem_groups,
                  ref_mdl_alns, inclusion_radius = 15.0,
                  thresholds = [0.5, 1.0, 2.0, 4.0],
                  steep_opt_rate = None):
+
         """ Greedy extension of already existing but incomplete chain mappings
         """
-        super().__init__(ref, mdl, ref_mdl_alns,
-                         inclusion_radius = inclusion_radius,
-                         thresholds = thresholds)
+        super().__init__(ref, ref_chem_groups, mdl, ref_mdl_alns,
+                         dist_thresh=inclusion_radius,
+                         dist_diff_thresholds=thresholds)
+
+        self.mdl_chem_groups = mdl_chem_groups
         self.steep_opt_rate = steep_opt_rate
-        self.neighbors = {k: set() for k in self.ref_chains}
-        for k in self.interface_scorer.keys():
-            self.neighbors[k[0]].add(k[1])
-            self.neighbors[k[1]].add(k[0])
+
+        self.neighbors = {k: set() for k in self.trg.chain_names}
+        for interface in self.trg.interacting_chains:
+            self.neighbors[interface[0]].add(interface[1])
+            self.neighbors[interface[1]].add(interface[0])
 
         assert(len(ref_chem_groups) == len(mdl_chem_groups))
         self.ref_chem_groups = ref_chem_groups
@@ -2215,16 +2072,10 @@ class _lDDTGreedySearcher(_lDDTDecomposer):
 
         # keep track of mdl chains that potentially give lDDT contributions,
         # i.e. they have locations within inclusion_radius + max(thresholds)
-        self.mdl_neighbors = dict()
-        d = self.inclusion_radius + max(self.thresholds)
-        for ch in self.mdl.chains:
-            ch_name = ch.GetName()
-            self.mdl_neighbors[ch_name] = set()
-            query = f"{d} <> [cname={mol.QueryQuoteName(ch_name)}]"
-            query += f" and cname !={mol.QueryQuoteName(ch_name)}"
-            for close_ch in self.mdl.Select(query).chains:
-                self.mdl_neighbors[ch_name].add(close_ch.GetName())
-
+        self.mdl_neighbors = {k: set() for k in self.mdl.chain_names}
+        for interface in self.mdl.potentially_contributing_chains:
+            self.mdl_neighbors[interface[0]].add(interface[1])
+            self.mdl_neighbors[interface[1]].add(interface[0])
 
     def ExtendMapping(self, mapping, max_ext = None):
 
@@ -2273,14 +2124,14 @@ class _lDDTGreedySearcher(_lDDTDecomposer):
                 chem_group_idx = self.ref_ch_group_mapper[ref_ch]
                 for mdl_ch in free_mdl_chains[chem_group_idx]:
                     # single chain score
-                    n_single = self.SCCounts(ref_ch, mdl_ch)
+                    n_single = self._NSCConserved(ref_ch, mdl_ch).sum()
                     # scores towards neighbors that are already mapped
                     n_inter = 0
                     for neighbor in self.neighbors[ref_ch]:
                         if neighbor in mapping and mapping[neighbor] in \
                         self.mdl_neighbors[mdl_ch]:
-                            n_inter += self.IntCounts(ref_ch, neighbor, mdl_ch,
-                                                      mapping[neighbor])
+                            n_inter += self._NPairConserved((ref_ch, neighbor),
+                                                            (mdl_ch, mapping[neighbor])).sum()
                     n = n_single + n_inter
 
                     if n_inter > 0 and n > max_n:
@@ -2334,7 +2185,7 @@ class _lDDTGreedySearcher(_lDDTDecomposer):
 
         # try all possible mapping swaps. Swaps that improve the score are
         # immediately accepted and we start all over again
-        current_lddt = self.lDDTFromFlatMap(mapping)
+        current_lddt = self.FromFlatMapping(mapping)
         something_happened = True
         while something_happened:
             something_happened = False
@@ -2345,13 +2196,12 @@ class _lDDTGreedySearcher(_lDDTDecomposer):
                     swapped_mapping = dict(mapping)
                     swapped_mapping[ch1] = mapping[ch2]
                     swapped_mapping[ch2] = mapping[ch1]
-                    score = self.lDDTFromFlatMap(swapped_mapping)
+                    score = self.FromFlatMapping(swapped_mapping)
                     if score > current_lddt:
                         something_happened = True
                         mapping = swapped_mapping
                         current_lddt = score
                         break        
-
         return mapping
 
 
@@ -2362,40 +2212,15 @@ def _lDDTNaive(trg, mdl, inclusion_radius, thresholds, chem_groups,
     best_mapping = None
     best_lddt = -1.0
 
-    # Benchmarks on homo-oligomers indicate that full blown lDDT
-    # computation is faster up to tetramers => 4!=24 possible mappings.
-    # For stuff bigger than that, the decomposer approach should be used
-    if _NMappingsWithin(chem_groups, chem_mapping, 24):
-        # Setup scoring
-        lddt_scorer = lddt.lDDTScorer(trg, bb_only = True)
-        for mapping in _ChainMappings(chem_groups, chem_mapping, n_max_naive):
-            # chain_mapping and alns as input for lDDT computation
-            lddt_chain_mapping = dict()
-            lddt_alns = dict()
-            for ref_chem_group, mdl_chem_group in zip(chem_groups, mapping):
-                for ref_ch, mdl_ch in zip(ref_chem_group, mdl_chem_group):
-                    # some mdl chains can be None
-                    if mdl_ch is not None:
-                        lddt_chain_mapping[mdl_ch] = ref_ch
-                        lddt_alns[mdl_ch] = ref_mdl_alns[(ref_ch, mdl_ch)]
-            lDDT, _ = lddt_scorer.lDDT(mdl, thresholds=thresholds,
-                                       chain_mapping=lddt_chain_mapping,
-                                       residue_mapping = lddt_alns,
-                                       check_resnames = False)
-            if lDDT > best_lddt:
-                best_mapping = mapping
-                best_lddt = lDDT
-
-    else:
-        # Setup scoring
-        lddt_scorer = _lDDTDecomposer(trg, mdl, ref_mdl_alns,
-                                      inclusion_radius=inclusion_radius,
-                                      thresholds = thresholds)
-        for mapping in _ChainMappings(chem_groups, chem_mapping, n_max_naive):
-            lDDT = lddt_scorer.lDDT(chem_groups, mapping)
-            if lDDT > best_lddt:
-                best_mapping = mapping
-                best_lddt = lDDT
+    # Setup scoring
+    lddt_scorer = bb_lddt.BBlDDTScorer(trg, chem_groups, mdl, ref_mdl_alns,
+                                       dist_thresh=inclusion_radius,
+                                       dist_diff_thresholds=thresholds)
+    for mapping in _ChainMappings(chem_groups, chem_mapping, n_max_naive):
+        lDDT = lddt_scorer.Score(mapping, check=False)
+        if lDDT > best_lddt:
+            best_mapping = mapping
+            best_lddt = lDDT
 
     return (best_mapping, best_lddt)
 
@@ -2428,7 +2253,7 @@ def _lDDTGreedyFast(the_greed):
         n_best = 0
         best_seed = None
         for seed in seeds:
-            n = the_greed.SCCounts(seed[0], seed[1])
+            n = the_greed._NSCConserved(seed[0], seed[1]).sum()
             if n > n_best:
                 n_best = n
                 best_seed = seed
@@ -2482,7 +2307,7 @@ def _lDDTGreedyFull(the_greed):
                     tmp_mapping = dict(mapping)
                     tmp_mapping[remnant_seed[0]] = remnant_seed[1]
                     tmp_mapping = the_greed.ExtendMapping(tmp_mapping)
-                    score = the_greed.lDDTFromFlatMap(tmp_mapping)
+                    score = the_greed.FromFlatMapping(tmp_mapping)
                     if score > best_score:
                         best_score = score
                         best_mapping = tmp_mapping
@@ -2490,7 +2315,7 @@ def _lDDTGreedyFull(the_greed):
                     something_happened = True
                     mapping = best_mapping
 
-        score = the_greed.lDDTFromFlatMap(mapping)
+        score = the_greed.FromFlatMapping(mapping)
         if score > best_overall_score:
             best_overall_score = score
             best_overall_mapping = mapping
@@ -2554,7 +2379,7 @@ def _lDDTGreedyBlock(the_greed, seed_size, blocks_per_chem_group):
                     seed = dict(mapping)
                     seed.update({s[0]: s[1]})  
                     seed = the_greed.ExtendMapping(seed, max_ext = max_ext)
-                    seed_lddt = the_greed.lDDTFromFlatMap(seed)
+                    seed_lddt = the_greed.FromFlatMapping(seed)
                     if seed_lddt > best_score:
                         best_score = seed_lddt
                         best_mapping = seed
@@ -2570,7 +2395,7 @@ def _lDDTGreedyBlock(the_greed, seed_size, blocks_per_chem_group):
         best_mapping = None
         for seed in starting_blocks:
             seed = the_greed.ExtendMapping(seed)
-            seed_lddt = the_greed.lDDTFromFlatMap(seed)
+            seed_lddt = the_greed.FromFlatMapping(seed)
             if seed_lddt > best_lddt:
                 best_lddt = seed_lddt
                 best_mapping = seed
@@ -3027,162 +2852,8 @@ def _QSScoreGreedyBlock(the_greed, seed_size, blocks_per_chem_group):
 
     return final_mapping
 
-
-def _SingleRigidGDTTS(initial_transforms, initial_mappings, chem_groups,
-                      chem_mapping, trg_group_pos, mdl_group_pos,
-                      single_chain_gdtts_thresh, iterative_superposition,
-                      first_complete, n_trg_chains, n_mdl_chains):
-    """ Takes initial transforms and sequentially adds chain pairs with
-    best scoring gdtts that fulfill single_chain_gdtts_thresh. The mapping
-    from the transform that leads to best overall gdtts score is returned.
-    Optionally, the first complete mapping, i.e. a mapping that covers all
-    target chains or all model chains, is returned.
-    """
-    best_mapping = dict()
-    best_gdt = 0
-    for transform in initial_transforms:
-        mapping = dict()
-        mapped_mdl_chains = set()
-        gdt = 0.0
-
-        for trg_chains, mdl_chains, trg_pos, mdl_pos, in zip(chem_groups,
-                                                             chem_mapping,
-                                                             trg_group_pos,
-                                                             mdl_group_pos):
-
-            if len(trg_pos) == 0 or len(mdl_pos) == 0:
-                continue # cannot compute valid gdt
-
-            gdt_scores = list()
-
-            t_mdl_pos = list()
-            for m_pos in mdl_pos:
-                t_m_pos = geom.Vec3List(m_pos)
-                t_m_pos.ApplyTransform(transform)
-                t_mdl_pos.append(t_m_pos)
-
-            for t_pos, t in zip(trg_pos, trg_chains):
-                for t_m_pos, m in zip(t_mdl_pos, mdl_chains):
-                    gdt = t_pos.GetGDTTS(t_m_pos)
-                    if gdt >= single_chain_gdtts_thresh:
-                        gdt_scores.append((gdt, (t,m)))
-
-            n_gdt_contacts = 4 * len(trg_pos[0])
-            gdt_scores.sort(reverse=True)
-            for item in gdt_scores:
-                p = item[1]
-                if p[0] not in mapping and p[1] not in mapped_mdl_chains:
-                    mapping[p[0]] = p[1]
-                    mapped_mdl_chains.add(p[1])
-                    gdt += (item[0] * n_gdt_contacts)
-
-        if gdt > best_gdt:
-            best_gdt = gdt
-            best_mapping = mapping
-            if first_complete:
-                n = len(mapping)
-                if n == n_mdl_chains or n == n_trg_chains:
-                    break
-
-    return best_mapping
-
-
-def _IterativeRigidGDTTS(initial_transforms, initial_mappings, chem_groups,
-                         chem_mapping, trg_group_pos, mdl_group_pos,
-                         single_chain_gdtts_thresh, iterative_superposition,
-                         first_complete, n_trg_chains, n_mdl_chains):
-    """ Takes initial transforms and sequentially adds chain pairs with
-    best scoring gdtts that fulfill single_chain_gdtts_thresh. With each
-    added chain pair, the transform gets updated. Thus the naming iterative.
-    The mapping from the initial transform that leads to best overall gdtts
-    score is returned. Optionally, the first complete mapping, i.e. a mapping
-    that covers all target chains or all model chains, is returned.
-    """
-
-    # to directly retrieve positions using chain names
-    trg_pos_dict = dict()
-    for trg_pos, trg_chains in zip(trg_group_pos, chem_groups):
-        for t_pos, t in zip(trg_pos, trg_chains):
-            trg_pos_dict[t] = t_pos
-    mdl_pos_dict = dict()
-    for mdl_pos, mdl_chains in zip(mdl_group_pos, chem_mapping):
-        for m_pos, m in zip(mdl_pos, mdl_chains):
-            mdl_pos_dict[m] = m_pos
-
-    best_mapping = dict()
-    best_gdt = 0
-    for initial_transform, initial_mapping in zip(initial_transforms,
-                                                  initial_mappings):
-        mapping = {initial_mapping[0]: initial_mapping[1]}
-        transform = geom.Mat4(initial_transform)
-        mapped_trg_pos = geom.Vec3List(trg_pos_dict[initial_mapping[0]])
-        mapped_mdl_pos = geom.Vec3List(mdl_pos_dict[initial_mapping[1]])
-
-        # the following variables contain the chains which are
-        # available for mapping
-        trg_chain_groups = [set(group) for group in chem_groups]
-        mdl_chain_groups = [set(group) for group in chem_mapping]
-
-        # search and kick out inital mapping
-        for group in trg_chain_groups:
-            if initial_mapping[0] in group:
-                group.remove(initial_mapping[0])
-                break
-        for group in mdl_chain_groups:
-            if initial_mapping[1] in group:
-                group.remove(initial_mapping[1])
-                break
-
-        something_happened = True
-        while something_happened:
-            # search for best mapping given current transform
-            something_happened=False
-            best_sc_mapping = None
-            best_sc_group_idx = None
-            best_sc_gdt = 0.0
-            group_idx = 0
-            for trg_chains, mdl_chains in zip(trg_chain_groups, mdl_chain_groups):
-                for t in trg_chains:
-                    t_pos = trg_pos_dict[t]
-                    for m in mdl_chains:
-                        m_pos = mdl_pos_dict[m]
-                        t_m_pos = geom.Vec3List(m_pos)
-                        t_m_pos.ApplyTransform(transform)
-                        gdt = t_pos.GetGDTTS(t_m_pos)
-                        if gdt > single_chain_gdtts_thresh and gdt > best_sc_gdt:
-                            best_sc_gdt = gdt
-                            best_sc_mapping = (t,m)
-                            best_sc_group_idx = group_idx
-                group_idx += 1
-
-            if best_sc_mapping is not None:
-                something_happened = True
-                mapping[best_sc_mapping[0]] = best_sc_mapping[1]
-                mapped_trg_pos.extend(trg_pos_dict[best_sc_mapping[0]])
-                mapped_mdl_pos.extend(mdl_pos_dict[best_sc_mapping[1]])
-                trg_chain_groups[best_sc_group_idx].remove(best_sc_mapping[0])
-                mdl_chain_groups[best_sc_group_idx].remove(best_sc_mapping[1])
-
-                transform = _GetTransform(mapped_mdl_pos, mapped_trg_pos,
-                                          iterative_superposition)
-
-        # compute overall gdt for current transform (non-normalized gdt!!!)
-        mapped_mdl_pos.ApplyTransform(transform)
-        gdt = mapped_trg_pos.GetGDTTS(mapped_mdl_pos, norm=False)
-
-        if gdt > best_gdt:
-            best_gdt = gdt
-            best_mapping = mapping
-            if first_complete:
-                n = len(mapping)
-                if n == n_mdl_chains or n == n_trg_chains:
-                    break
-
-    return best_mapping
-
 def _SingleRigidRMSD(initial_transforms, initial_mappings, chem_groups,
-                     chem_mapping, trg_group_pos, mdl_group_pos,
-                     iterative_superposition):
+                     chem_mapping, trg_group_pos, mdl_group_pos):
     """
     Takes initial transforms and sequentially adds chain pairs with lowest RMSD.
     The mapping from the transform that leads to lowest overall RMSD is
@@ -3228,8 +2899,7 @@ def _SingleRigidRMSD(initial_transforms, initial_mappings, chem_groups,
     return best_mapping
 
 def _IterativeRigidRMSD(initial_transforms, initial_mappings, chem_groups,
-                        chem_mapping, trg_group_pos, mdl_group_pos,
-                        iterative_superposition):
+                        chem_mapping, trg_group_pos, mdl_group_pos):
     """ Takes initial transforms and sequentially adds chain pairs with
     lowest RMSD. With each added chain pair, the transform gets updated.
     Thus the naming iterative. The mapping from the initial transform that
@@ -3301,7 +2971,7 @@ def _IterativeRigidRMSD(initial_transforms, initial_mappings, chem_groups,
                 mdl_chain_groups[best_sc_group_idx].remove(best_sc_mapping[1])
 
                 transform = _GetTransform(mapped_mdl_pos, mapped_trg_pos,
-                                          iterative_superposition)
+                                          False)
 
         # compute overall RMSD for current transform
         mapped_mdl_pos.ApplyTransform(transform)
@@ -3313,6 +2983,43 @@ def _IterativeRigidRMSD(initial_transforms, initial_mappings, chem_groups,
 
     return best_mapping
 
+def _NaiveRMSD(chem_groups, chem_mapping, trg_group_pos, mdl_group_pos,
+               n_max_naive):
+
+    # to directly retrieve positions using chain names
+    trg_pos_dict = dict()
+    for trg_pos, trg_chains in zip(trg_group_pos, chem_groups):
+        for t_pos, t in zip(trg_pos, trg_chains):
+            trg_pos_dict[t] = t_pos
+    mdl_pos_dict = dict()
+    for mdl_pos, mdl_chains in zip(mdl_group_pos, chem_mapping):
+        for m_pos, m in zip(mdl_pos, mdl_chains):
+            mdl_pos_dict[m] = m_pos
+        
+    best_mapping = dict()
+    best_rmsd = float("inf")
+
+    for mapping in _ChainMappings(chem_groups, chem_mapping, n_max_naive):
+        trg_pos = geom.Vec3List()
+        mdl_pos = geom.Vec3List()
+        for trg_group, mdl_group in zip(chem_groups, mapping):
+            for trg_ch, mdl_ch in zip(trg_group, mdl_group):
+                if trg_ch is not None and mdl_ch is not None:
+                    trg_pos.extend(trg_pos_dict[trg_ch])
+                    mdl_pos.extend(mdl_pos_dict[mdl_ch])
+        superpose_res = mol.alg.SuperposeSVD(mdl_pos, trg_pos)
+        if superpose_res.rmsd < best_rmsd:
+            best_rmsd = superpose_res.rmsd
+            best_mapping = mapping
+
+    # this is stupid...
+    tmp = dict()
+    for chem_group, mapping in zip(chem_groups, best_mapping):
+        for trg_ch, mdl_ch in zip(chem_group, mapping):
+            tmp[trg_ch] = mdl_ch
+
+    return tmp
+
 
 def _GetRefPos(trg, mdl, trg_msas, mdl_alns, max_pos = None):
     """ Extracts reference positions which are present in trg and mdl
@@ -3520,6 +3227,9 @@ def _RefEqualGenerator(ref_chains, mdl_chains):
     for p in itertools.permutations(mdl_chains):
         yield list(p)
 
+def _RefEmptyGenerator(ref_chains, mdl_chains):
+    yield list()
+
 def _ConcatIterators(iterators):
     for item in itertools.product(*iterators):
         yield list(item)
@@ -3565,8 +3275,8 @@ def _ChainMappings(ref_chains, mdl_chains, n_max=None):
     iterators = list()
     for ref, mdl in zip(ref_chains, mdl_chains):
         if len(ref) == 0:
-            raise RuntimeError("Expext at least one chain in ref chem group")
-        if len(ref) == len(mdl):
+            iterators.append(_RefEmptyGenerator(ref, mdl))
+        elif len(ref) == len(mdl):
             iterators.append(_RefEqualGenerator(ref, mdl))
         elif len(ref) < len(mdl):
             iterators.append(_RefSmallerGenerator(ref, mdl))
diff --git a/modules/mol/alg/pymod/contact_score.py b/modules/mol/alg/pymod/contact_score.py
index b5ddeb10b7d3d3b7072e2a9bbbac28b9a78d9c4b..845f620e0da0032deccc5184ee8a3bac482f12c4 100644
--- a/modules/mol/alg/pymod/contact_score.py
+++ b/modules/mol/alg/pymod/contact_score.py
@@ -188,8 +188,6 @@ class ContactEntity:
         return self._sequence[chain_name]
 
     def _SetupContacts(self):
-        # this function is incredibly inefficient... if performance is an issue,
-        # go ahead and optimize
         self._contacts = dict()
         self._hr_contacts = list()
 
@@ -198,32 +196,93 @@ class ContactEntity:
             for r_idx, r in enumerate(ch.residues):
                 r.SetIntProp("contact_idx", r_idx)
 
+        residue_lists = list()
+        min_res_x = list()
+        min_res_y = list()
+        min_res_z = list()
+        max_res_x = list()
+        max_res_y = list()
+        max_res_z = list()
+        per_res_pos = list()
+        min_chain_pos = list()
+        max_chain_pos = list()
+
         for cname in self.chain_names:
-            # q1 selects stuff in current chain that is close to any other chain
-            q1 = f"cname={cname} and {self.contact_d} <> [cname!={cname}]"
-            # q2 selects stuff in other chains that is close to current chain
-            q2 = f"cname!={cname} and {self.contact_d} <> [cname={cname}]"
-            v1 = self.view.Select(q1)
-            v2 = self.view.Select(q2)
-            v1_p = [geom.Vec3List([a.pos for a in r.atoms]) for r in v1.residues]
-            for r1, p1 in zip(v1.residues, v1_p):
-                for ch2 in v2.chains:
-                    cname2 = ch2.GetName()
-                    if cname2 > cname:
-                        v2_p = [geom.Vec3List([a.pos for a in r.atoms]) for r in ch2.residues]
-                        for r2, p2 in zip(ch2.residues, v2_p):
-                            if p1.IsWithin(p2, self.contact_d):
-                                cname_key = (cname, cname2)
-                                if cname_key not in self._contacts:
-                                    self._contacts[cname_key] = set()
-                                self._contacts[cname_key].add((r1.GetIntProp("contact_idx"),
-                                                               r2.GetIntProp("contact_idx")))
-                                rnum1 = r1.GetNumber()
-                                hr1 = f"{cname}.{rnum1.num}.{rnum1.ins_code}"
-                                rnum2 = r2.GetNumber()
-                                hr2 = f"{cname2}.{rnum2.num}.{rnum2.ins_code}"
-                                self._hr_contacts.append((hr1.strip("\u0000"),
-                                                          hr2.strip("\u0000")))
+            ch = self.view.FindChain(cname)
+            if ch.GetAtomCount() == 0:
+                raise RuntimeError(f"Chain without atoms observed: \"{cname}\"")
+            residue_lists.append([r for r in ch.residues])
+            res_pos = list()
+            for r in residue_lists[-1]:
+                pos = np.zeros((r.GetAtomCount(), 3))
+                for at_idx, at in enumerate(r.atoms):
+                    p = at.GetPos()
+                    pos[(at_idx, 0)] = p[0]
+                    pos[(at_idx, 1)] = p[1]
+                    pos[(at_idx, 2)] = p[2]
+                res_pos.append(pos)
+            min_res_pos = np.vstack([p.min(0) for p in res_pos])
+            max_res_pos = np.vstack([p.max(0) for p in res_pos])
+            min_res_x.append(min_res_pos[:, 0])
+            min_res_y.append(min_res_pos[:, 1])
+            min_res_z.append(min_res_pos[:, 2])
+            max_res_x.append(max_res_pos[:, 0])
+            max_res_y.append(max_res_pos[:, 1])
+            max_res_z.append(max_res_pos[:, 2])
+            min_chain_pos.append(min_res_pos.min(0))
+            max_chain_pos.append(max_res_pos.max(0))
+            per_res_pos.append(res_pos)
+
+        # operate on squared contact_d (scd) to save some square roots
+        scd = self.contact_d * self.contact_d 
+
+        for ch1_idx in range(len(self.chain_names)):
+            for ch2_idx in range(ch1_idx + 1, len(self.chain_names)):
+                # chains which fulfill the following expressions have no contact
+                # within self.contact_d
+                if np.max(min_chain_pos[ch1_idx] - max_chain_pos[ch2_idx]) > self.contact_d:
+                    continue
+                if np.max(min_chain_pos[ch2_idx] - max_chain_pos[ch1_idx]) > self.contact_d:
+                    continue
+
+                # same thing for residue positions but all at once
+                skip_one = np.subtract.outer(min_res_x[ch1_idx], max_res_x[ch2_idx]) > self.contact_d
+                skip_one = np.logical_or(skip_one, np.subtract.outer(min_res_y[ch1_idx], max_res_y[ch2_idx]) > self.contact_d)
+                skip_one = np.logical_or(skip_one, np.subtract.outer(min_res_z[ch1_idx], max_res_z[ch2_idx]) > self.contact_d)
+                skip_two = np.subtract.outer(min_res_x[ch2_idx], max_res_x[ch1_idx]) > self.contact_d
+                skip_two = np.logical_or(skip_two, np.subtract.outer(min_res_y[ch2_idx], max_res_y[ch1_idx]) > self.contact_d)
+                skip_two = np.logical_or(skip_two, np.subtract.outer(min_res_z[ch2_idx], max_res_z[ch1_idx]) > self.contact_d)
+                skip = np.logical_or(skip_one, skip_two.T)
+
+                # identify residue pairs for which we cannot exclude a contact
+                r1_indices, r2_indices = np.nonzero(np.logical_not(skip))
+                ch1_per_res_pos = per_res_pos[ch1_idx]
+                ch2_per_res_pos = per_res_pos[ch2_idx]
+                for r1_idx, r2_idx in zip(r1_indices, r2_indices):
+                    # compute pairwise distances
+                    p1 = ch1_per_res_pos[r1_idx]
+                    p2 = ch2_per_res_pos[r2_idx]
+                    x2 = np.sum(p1**2, axis=1) # (m)
+                    y2 = np.sum(p2**2, axis=1) # (n)
+                    xy = np.matmul(p1, p2.T) # (m, n)
+                    x2 = x2.reshape(-1, 1)
+                    squared_distances = x2 - 2*xy + y2 # (m, n)
+                    if np.min(squared_distances) <= scd:
+                        # its a contact!
+                        r1 = residue_lists[ch1_idx][r1_idx]
+                        r2 = residue_lists[ch2_idx][r2_idx]
+                        cname_key = (self.chain_names[ch1_idx], self.chain_names[ch2_idx])
+                        if cname_key not in self._contacts:
+                            self._contacts[cname_key] = set()
+                        self._contacts[cname_key].add((r1.GetIntProp("contact_idx"),
+                                                       r2.GetIntProp("contact_idx")))
+                        rnum1 = r1.GetNumber()
+                        hr1 = f"{self.chain_names[ch1_idx]}.{rnum1.num}.{rnum1.ins_code}"
+                        rnum2 = r2.GetNumber()
+                        hr2 = f"{self.chain_names[ch2_idx]}.{rnum2.num}.{rnum2.ins_code}"
+                        self._hr_contacts.append((hr1.strip("\u0000"),
+                                                  hr2.strip("\u0000")))
+
 
     def _SetupInterfaceResidues(self):
         self._interface_residues = {cname: set() for cname in self.chain_names}
diff --git a/modules/mol/alg/pymod/dockq.py b/modules/mol/alg/pymod/dockq.py
index d3695c1de54ea43bda7cb9a61af332b4dca9023f..e8ec3f7a5e42d2bfdffa5929266ab9550aabbe14 100644
--- a/modules/mol/alg/pymod/dockq.py
+++ b/modules/mol/alg/pymod/dockq.py
@@ -44,11 +44,11 @@ def _PreprocessStructures(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
         tmp = ch1_aln.GetSequence(0)
         ref_s1 = seq.CreateSequence(tmp.GetName(), str(tmp))
         ref_s1.SetOffset(tmp.GetOffset())
-        ref_s1.AttachView(ref.Select(f"cname={ref_ch1}"))
+        ref_s1.AttachView(ref.Select(f"cname={mol.QueryQuoteName(ref_ch1)}"))
         tmp = ch1_aln.GetSequence(1)
         mdl_s1 = seq.CreateSequence(tmp.GetName(), str(tmp))
         mdl_s1.SetOffset(tmp.GetOffset())
-        mdl_s1.AttachView(mdl.Select(f"cname={mdl_ch1}"))
+        mdl_s1.AttachView(mdl.Select(f"cname={mol.QueryQuoteName(mdl_ch1)}"))
         new_ch1_aln = seq.CreateAlignment(ref_s1, mdl_s1)
         for col in new_ch1_aln:
             if col[0] != '-' and col[1] != '-':
@@ -69,11 +69,11 @@ def _PreprocessStructures(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
         tmp = ch2_aln.GetSequence(0)
         ref_s2 = seq.CreateSequence(tmp.GetName(), str(tmp))
         ref_s2.SetOffset(tmp.GetOffset())
-        ref_s2.AttachView(ref.Select(f"cname={ref_ch2}"))
+        ref_s2.AttachView(ref.Select(f"cname={mol.QueryQuoteName(ref_ch2)}"))
         tmp = ch2_aln.GetSequence(1)
         mdl_s2 = seq.CreateSequence(tmp.GetName(), str(tmp))
         mdl_s2.SetOffset(tmp.GetOffset())
-        mdl_s2.AttachView(mdl.Select(f"cname={mdl_ch2}"))
+        mdl_s2.AttachView(mdl.Select(f"cname={mol.QueryQuoteName(mdl_ch2)}"))
         new_ch2_aln = seq.CreateAlignment(ref_s2, mdl_s2)
         for col in new_ch2_aln:
             if col[0] != '-' and col[1] != '-':
@@ -92,7 +92,7 @@ def _PreprocessStructures(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
                 dockq_idx += 1
     else:
         # go by residue numbers
-        for mdl_r in mdl.Select(f"cname={mdl_ch1}").residues:
+        for mdl_r in mdl.Select(f"cname={mol.QueryQuoteName(mdl_ch1)}").residues:
             ref_r = ref.FindResidue(ref_ch1, mdl_r.GetNumber())
             if ref_r.IsValid():
                 ref_r.SetIntProp("dockq_idx", dockq_idx)
@@ -100,7 +100,7 @@ def _PreprocessStructures(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
                 ref_r.SetIntProp("dockq_mapped", 1)
                 mdl_r.SetIntProp("dockq_mapped", 1)
                 dockq_idx += 1
-        for mdl_r in mdl.Select(f"cname={mdl_ch2}").residues:
+        for mdl_r in mdl.Select(f"cname={mol.QueryQuoteName(mdl_ch2)}").residues:
             ref_r = ref.FindResidue(ref_ch2, mdl_r.GetNumber())
             if ref_r.IsValid():
                 ref_r.SetIntProp("dockq_idx", dockq_idx)
@@ -124,8 +124,8 @@ def _PreprocessStructures(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
                 dockq_idx += 1
 
 def _GetContacts(ent, ch1, ch2, dist_thresh):
-    int1 = ent.Select(f"cname={ch1} and {dist_thresh} <> [cname={ch2}]")
-    int2 = ent.Select(f"cname={ch2} and {dist_thresh} <> [cname={ch1}]")
+    int1 = ent.Select(f"cname={mol.QueryQuoteName(ch1)} and {dist_thresh} <> [cname={mol.QueryQuoteName(ch2)}]")
+    int2 = ent.Select(f"cname={mol.QueryQuoteName(ch2)} and {dist_thresh} <> [cname={mol.QueryQuoteName(ch1)}]")
     contacts = set()
     int1_p = [geom.Vec3List([a.pos for a in r.atoms]) for r in int1.residues]
     int2_p = [geom.Vec3List([a.pos for a in r.atoms]) for r in int2.residues]
@@ -154,14 +154,15 @@ def _ContactScores(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
 
     return (nnat, nmdl, fnat, fnonnat)
 
-def _RMSDScores(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2, dist_thresh=10.0):
+def _RMSDScores(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2, dist_thresh=10.0,
+                cb_mode=False):
 
     # backbone atoms used for superposition
     sup_atoms = ['CA','C','N','O']
 
     # make mapped residues accessible by the dockq_idx property
-    mapped_mdl = mdl.Select(f"cname={mdl_ch1},{mdl_ch2} and grdockq_mapped=1")
-    mapped_ref = ref.Select(f"cname={ref_ch1},{ref_ch2} and grdockq_mapped=1")
+    mapped_mdl = mdl.Select(f"cname={mol.QueryQuoteName(mdl_ch1)},{mol.QueryQuoteName(mdl_ch2)} and grdockq_mapped=1")
+    mapped_ref = ref.Select(f"cname={mol.QueryQuoteName(ref_ch1)},{mol.QueryQuoteName(ref_ch2)} and grdockq_mapped=1")
     ch = mapped_mdl.FindChain(mdl_ch1)
     mdl_ch1_residues = {r.GetIntProp("dockq_idx"): r for r in ch.residues}
     ch = mapped_mdl.FindChain(mdl_ch2)
@@ -173,8 +174,11 @@ def _RMSDScores(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2, dist_thresh=10.0):
 
     # iRMSD
     #######
-    int1 = ref.Select(f"cname={ref_ch1} and {dist_thresh} <> [cname={ref_ch2}]")
-    int2 = ref.Select(f"cname={ref_ch2} and {dist_thresh} <> [cname={ref_ch1}]")
+    i_ref = ref
+    if cb_mode:
+        i_ref = ref.Select("aname=CB or (rname=GLY and aname=CA)")
+    int1 = i_ref.Select(f"cname={mol.QueryQuoteName(ref_ch1)} and {dist_thresh} <> [cname={mol.QueryQuoteName(ref_ch2)}]")
+    int2 = i_ref.Select(f"cname={mol.QueryQuoteName(ref_ch2)} and {dist_thresh} <> [cname={mol.QueryQuoteName(ref_ch1)}]")
     ref_pos = geom.Vec3List()
     mdl_pos = geom.Vec3List()
     for r in int1.residues:
@@ -263,7 +267,8 @@ def _DockQ(fnat, lrmsd, irmsd, d1, d2):
     return (fnat + _ScaleRMSD(lrmsd, d1) + _ScaleRMSD(irmsd, d2))/3
 
 def DockQ(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
-          ch1_aln=None, ch2_aln=None):
+          ch1_aln=None, ch2_aln=None, contact_dist_thresh = 5.0,
+          interface_dist_thresh = 10.0, interface_cb = False):
     """ Computes DockQ for specified interface
 
     DockQ is described in: Sankar Basu and Bjoern Wallner (2016), "DockQ: A
@@ -294,6 +299,25 @@ def DockQ(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
                     The first sequence must match the sequence in *ref_ch2* and
                     the second to *mdl_ch2*.
     :type ch2_aln: :class:`ost.seq.AlignmentHandle`
+    :param contact_dist_thresh: Residues with any atom within this threshold
+                                are considered to be in contact. Affects contact
+                                based scores fnat and fnonnat. CAPRI suggests
+                                to lower the default of 5.0 to 4.0 for
+                                protein-peptide interactions.
+    :type contact_dist_thresh: :class:`float`
+    :param interface_dist_thresh: Residues with any atom within this threshold
+                                  to another chain are considered interface
+                                  residues. Affects irmsd. CAPRI suggests to
+                                  lower the default of 10.0 to 8.0 in
+                                  combination with interface_cb=True for
+                                  protein-peptide interactions.
+    :type interface_dist_thresh: :class:`float`
+    :param interface_cb: Only use CB atoms (CA for GLY) to identify interface
+                         residues for irmsd. CAPRI suggests to enable this
+                         flag in combination with lowering
+                         *interface_dist_thresh* to 8.0 for protein-peptide
+                         interactions.
+    :type interface_cb: :class:`bool`
     :returns: :class:`dict` with keys nnat, nmdl, fnat, fnonnat, irmsd, lrmsd,
               DockQ which corresponds to the equivalent values in the original
               DockQ implementation.
@@ -301,8 +325,11 @@ def DockQ(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
     _PreprocessStructures(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
                           ch1_aln = ch1_aln, ch2_aln = ch2_aln)
     nnat, nmdl, fnat, fnonnat = _ContactScores(mdl, ref, mdl_ch1, mdl_ch2,
-                                               ref_ch1, ref_ch2)
-    irmsd, lrmsd = _RMSDScores(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2)
+                                               ref_ch1, ref_ch2,
+                                               dist_thresh = contact_dist_thresh)
+    irmsd, lrmsd = _RMSDScores(mdl, ref, mdl_ch1, mdl_ch2, ref_ch1, ref_ch2,
+                               dist_thresh = interface_dist_thresh,
+                               cb_mode = interface_cb)
     return {"nnat": nnat,
             "nmdl": nmdl,
             "fnat": fnat,
diff --git a/modules/mol/alg/pymod/export_gdt.cc b/modules/mol/alg/pymod/export_gdt.cc
new file mode 100644
index 0000000000000000000000000000000000000000..971b809755ea8473285f37e644085c2b463f2354
--- /dev/null
+++ b/modules/mol/alg/pymod/export_gdt.cc
@@ -0,0 +1,49 @@
+//------------------------------------------------------------------------------
+// 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 <boost/python.hpp>
+
+#include <ost/mol/alg/gdt.hh>
+
+using namespace boost::python;
+
+namespace{
+
+boost::python::tuple WrapGDT(const geom::Vec3List& mdl_pos,
+                             const geom::Vec3List& ref_pos,
+                             int window_size, int max_windows,
+                             Real distance_thresh) {
+  int n_superposed;
+  geom::Mat4 transform;
+  ost::mol::alg::GDT(mdl_pos, ref_pos, window_size, max_windows,
+                     distance_thresh, n_superposed, transform);
+  return boost::python::make_tuple(n_superposed, transform);
+}
+
+} // ns
+
+void export_GDT() {
+
+    def("GDT", &WrapGDT, (arg("mdl_pos"), 
+                          arg("ref_pos"),
+                          arg("window_size"),
+                          arg("max_windows"),
+                          arg("distance_thresh")));
+}
diff --git a/modules/mol/alg/pymod/lddt.py b/modules/mol/alg/pymod/lddt.py
index ff6119a53c9f9052296e339de458223a29ba505a..1453db731b9f6c680ca8ca548a3d04af183218fe 100644
--- a/modules/mol/alg/pymod/lddt.py
+++ b/modules/mol/alg/pymod/lddt.py
@@ -3,6 +3,17 @@ import numpy as np
 from ost import mol
 from ost import conop
 
+# use cdist of scipy, fallback to (slower) numpy implementation if scipy is not
+# available
+try:
+    from scipy.spatial.distance import cdist
+except:
+    def cdist(p1, p2):
+        x2 = np.sum(p1**2, axis=1) # (m)
+        y2 = np.sum(p2**2, axis=1) # (n)
+        xy = np.matmul(p1, p2.T) # (m, n)
+        x2 = x2.reshape(-1, 1)
+        return np.sqrt(x2 - 2*xy + y2) # (m, n)  
 
 class CustomCompound:
     """ Defines atoms for custom compounds
@@ -99,6 +110,13 @@ def GetDefaultSymmetrySettings():
         "TYR", [("CD1", "CD2"), ("CE1", "CE2")]
     )
 
+    # nucleotides
+    nuc_names = ["A", "C", "G", "U", "DA", "DC", "DG", "DT"]
+    for nuc_name in nuc_names:
+        symmetry_settings.AddSymmetricCompound(
+            nuc_name, [("OP1","OP2")]
+        )
+
     return symmetry_settings
 
 
@@ -260,6 +278,9 @@ class lDDTScorer:
         # store indices of all atoms that have symmetry properties
         self.symmetric_atoms = set()
 
+        # the actual target positions in a numpy array of shape (self.n_atoms,3)
+        self.positions = None
+
         # setup members defined above
         self._SetupEnv(self.compound_lib, self.custom_compounds,
                        self.symmetry_settings, seqres_mapping, self.bb_only)
@@ -280,16 +301,12 @@ class lDDTScorer:
         self._sym_ref_indices = None
         self._sym_ref_distances = None
 
-        # total number of distances
-        self._n_distances = None
-
         # exactly the same as above but without interchain contacts
         # => single-chain (sc)
         self._ref_indices_sc = None
         self._ref_distances_sc = None
         self._sym_ref_indices_sc = None
         self._sym_ref_distances_sc = None
-        self._n_distances_sc = None
 
         # exactly the same as above but without intrachain contacts
         # => inter-chain (ic)
@@ -297,7 +314,6 @@ class lDDTScorer:
         self._ref_distances_ic = None
         self._sym_ref_indices_ic = None
         self._sym_ref_distances_ic = None
-        self._n_distances_ic = None
 
         # input parameter checking
         self._ProcessSequenceSeparation()
@@ -305,99 +321,124 @@ class lDDTScorer:
     @property
     def ref_indices(self):
         if self._ref_indices is None:
-            self._SetupDistances()
+            self._ref_indices, self._ref_distances = \
+            lDDTScorer._SetupDistances(self.target, self.n_atoms,
+                                       self.atom_indices,
+                                       self.inclusion_radius)
         return self._ref_indices
 
     @property
     def ref_distances(self):
         if self._ref_distances is None:
-            self._SetupDistances()
+            self._ref_indices, self._ref_distances = \
+            lDDTScorer._SetupDistances(self.target, self.n_atoms,
+                                       self.atom_indices,
+                                       self.inclusion_radius)
         return self._ref_distances
     
     @property
     def sym_ref_indices(self):
         if self._sym_ref_indices is None:
-            self._SetupDistances()
+            self._sym_ref_indices, self._sym_ref_distances = \
+            lDDTScorer._NonSymDistances(self.n_atoms, self.symmetric_atoms,
+                                        self.ref_indices, self.ref_distances)
         return self._sym_ref_indices
 
     @property
     def sym_ref_distances(self):
         if self._sym_ref_distances is None:
-            self._SetupDistances()
+            self._sym_ref_indices, self._sym_ref_distances = \
+            lDDTScorer._NonSymDistances(self.n_atoms, self.symmetric_atoms,
+                                        self.ref_indices, self.ref_distances)
         return self._sym_ref_distances
 
-    @property
-    def n_distances(self):
-        if self._n_distances is None:
-            self._n_distances = sum([len(x) for x in self.ref_indices])
-        return self._n_distances
-
     @property
     def ref_indices_sc(self):
         if self._ref_indices_sc is None:
-            self._SetupDistancesSC()
+            self._ref_indices_sc, self._ref_distances_sc = \
+            lDDTScorer._SetupDistancesSC(self.n_atoms,
+                                         self.chain_start_indices,
+                                         self.ref_indices,
+                                         self.ref_distances)
         return self._ref_indices_sc
 
     @property
     def ref_distances_sc(self):
         if self._ref_distances_sc is None:
-            self._SetupDistancesSC()
+            self._ref_indices_sc, self._ref_distances_sc = \
+            lDDTScorer._SetupDistancesSC(self.n_atoms,
+                                         self.chain_start_indices,
+                                         self.ref_indices,
+                                         self.ref_distances)
         return self._ref_distances_sc
     
     @property
     def sym_ref_indices_sc(self):
         if self._sym_ref_indices_sc is None:
-            self._SetupDistancesSC()
+            self._sym_ref_indices_sc, self._sym_ref_distances_sc = \
+            lDDTScorer._NonSymDistances(self.n_atoms,
+                                        self.symmetric_atoms,
+                                        self.ref_indices_sc,
+                                        self.ref_distances_sc)
         return self._sym_ref_indices_sc
 
     @property
     def sym_ref_distances_sc(self):
         if self._sym_ref_distances_sc is None:
-            self._SetupDistancesSC()
+            self._sym_ref_indices_sc, self._sym_ref_distances_sc = \
+            lDDTScorer._NonSymDistances(self.n_atoms,
+                                        self.symmetric_atoms,
+                                        self.ref_indices_sc,
+                                        self.ref_distances_sc)
         return self._sym_ref_distances_sc
 
-    @property
-    def n_distances_sc(self):
-        if self._n_distances_sc is None:
-            self._n_distances_sc = sum([len(x) for x in self.ref_indices_sc])
-        return self._n_distances_sc
-
     @property
     def ref_indices_ic(self):
         if self._ref_indices_ic is None:
-            self._SetupDistancesIC()
+            self._ref_indices_ic, self._ref_distances_ic = \
+            lDDTScorer._SetupDistancesIC(self.n_atoms,
+                                         self.chain_start_indices,
+                                         self.ref_indices,
+                                         self.ref_distances)
         return self._ref_indices_ic
 
     @property
     def ref_distances_ic(self):
         if self._ref_distances_ic is None:
-            self._SetupDistancesIC()
+            self._ref_indices_ic, self._ref_distances_ic = \
+            lDDTScorer._SetupDistancesIC(self.n_atoms,
+                                         self.chain_start_indices,
+                                         self.ref_indices,
+                                         self.ref_distances)
         return self._ref_distances_ic
     
     @property
     def sym_ref_indices_ic(self):
         if self._sym_ref_indices_ic is None:
-            self._SetupDistancesIC()
+            self._sym_ref_indices_ic, self._sym_ref_distances_ic = \
+            lDDTScorer._NonSymDistances(self.n_atoms,
+                                        self.symmetric_atoms,
+                                        self.ref_indices_ic,
+                                        self.ref_distances_ic)
         return self._sym_ref_indices_ic
 
     @property
     def sym_ref_distances_ic(self):
         if self._sym_ref_distances_ic is None:
-            self._SetupDistancesIC()
+            self._sym_ref_indices_ic, self._sym_ref_distances_ic = \
+            lDDTScorer._NonSymDistances(self.n_atoms,
+                                        self.symmetric_atoms,
+                                        self.ref_indices_ic,
+                                        self.ref_distances_ic)
         return self._sym_ref_distances_ic
 
-    @property
-    def n_distances_ic(self):
-        if self._n_distances_ic is None:
-            self._n_distances_ic = sum([len(x) for x in self.ref_indices_ic])
-        return self._n_distances_ic
-
     def lDDT(self, model, thresholds = [0.5, 1.0, 2.0, 4.0],
              local_lddt_prop=None, local_contact_prop=None,
              chain_mapping=None, no_interchain=False,
              no_intrachain=False, penalize_extra_chains=False,
              residue_mapping=None, return_dist_test=False,
-             check_resnames=True):
+             check_resnames=True, add_mdl_contacts=False,
+             interaction_data=None):
         """Computes lDDT of *model* - globally and per-residue
 
         :param model: Model to be scored - models are preferably scored upon
@@ -440,7 +481,7 @@ class lDDTScorer:
                                       number of intra-chain contacts of each
                                       extra chain to the expected contacts, thus
                                       adding a penalty.
-        :param penalize_extra_chains: :class:`bool`
+        :type penalize_extra_chains: :class:`bool`
         :param residue_mapping: By default, residue mapping is based on residue
                                 numbers. That means, a model chain and the
                                 respective target chain map to the same
@@ -477,10 +518,25 @@ class lDDTScorer:
         :param check_resnames: On by default. Enforces residue name matches
                                between mapped model and target residues.
         :type check_resnames: :class:`bool`
+        :param add_mdl_contacts: Adds model contacts - Only using contacts that
+                                 are within a certain distance threshold in the
+                                 target does not penalize for added model
+                                 contacts. If set to True, this flag will also
+                                 consider target contacts that are within the
+                                 specified distance threshold in the model but
+                                 not necessarily in the target. No contact will
+                                 be added if the respective atom pair is not
+                                 resolved in the target.
+        :type add_mdl_contacts: :class:`bool`
+        :param interaction_data: Pro param - don't use
+        :type interaction_data: :class:`tuple`
+
         :returns: global and per-residue lDDT scores as a tuple -
-                  first element is global lDDT score and second element
-                  a list of per-residue scores with length len(*model*.residues)
-                  None is assigned to residues that are not covered by target
+                  first element is global lDDT score (None if *target* has no
+                  contacts) and second element a list of per-residue scores with
+                  length len(*model*.residues). None is assigned to residues that
+                  are not covered by target. If a residue is covered but has no
+                  contacts in *target*, 0.0 is assigned.
         """
         if chain_mapping is None:
             if len(self.chain_names) > 1 or len(model.chains) > 1:
@@ -502,102 +558,54 @@ class lDDTScorer:
                                        f"not exist. Model has chains: "
                                        f"{[c.GetName() for c in model.chains]}")
 
-        # initialize positions with values far in nirvana. If a position is not
-        # set, it should be far away from any position in model.
-        max_pos = model.bounds.GetMax()
-        max_coordinate = abs(max(max_pos[0], max_pos[1], max_pos[2]))
-        max_coordinate += 42 * max(thresholds)
-        pos = np.ones((self.n_atoms, 3), dtype=np.float32) * max_coordinate
-
-        # for each scored residue in model a list of indices describing the
-        # atoms from the reference that should be there
-        res_ref_atom_indices = list()
-
-        # for each scored residue in model a list of indices of atoms that are
-        # actually there
-        res_atom_indices = list()
-
-        # indices of the scored residues
-        res_indices = list()
-
-        # Will contain one element per symmetry group
-        symmetries = list()
-
-        current_model_res_idx = -1
-        for ch in model.chains:
-            model_ch_name = ch.GetName()
-            if model_ch_name not in chain_mapping:
-                current_model_res_idx += len(ch.residues)
-                continue # additional model chain which is not mapped
-            target_ch_name = chain_mapping[model_ch_name]
-
-            rnums = self._GetChainRNums(ch, residue_mapping, model_ch_name,
-                                        target_ch_name)
-
-            for r, rnum in zip(ch.residues, rnums):
-                current_model_res_idx += 1
-                res_mapper_key = (target_ch_name, rnum)
-                if res_mapper_key not in self.res_mapper:
-                    continue
-                r_idx = self.res_mapper[res_mapper_key]
-                if check_resnames and r.name != self.compound_names[r_idx]:
-                    raise RuntimeError(
-                        f"Residue name mismatch for {r}, "
-                        f" expect {self.compound_names[r_idx]}"
-                    )
-                res_start_idx = self.res_start_indices[r_idx]
-                rname = self.compound_names[r_idx]
-                anames = self.compound_anames[rname]
-                atoms = [r.FindAtom(aname) for aname in anames]
-                res_ref_atom_indices.append(
-                    list(range(res_start_idx, res_start_idx + len(anames)))
-                )
-                res_atom_indices.append(list())
-                res_indices.append(current_model_res_idx)
-                for a_idx, a in enumerate(atoms):
-                    if a.IsValid():
-                        p = a.GetPos()
-                        pos[res_start_idx + a_idx][0] = p[0]
-                        pos[res_start_idx + a_idx][1] = p[1]
-                        pos[res_start_idx + a_idx][2] = p[2]
-                        res_atom_indices[-1].append(res_start_idx + a_idx)
-                if rname in self.compound_symmetric_atoms:
-                    sym_indices = list()
-                    for sym_tuple in self.compound_symmetric_atoms[rname]:
-                        a_one = atoms[sym_tuple[0]]
-                        a_two = atoms[sym_tuple[1]]
-                        if a_one.IsValid() and a_two.IsValid():
-                            sym_indices.append(
-                                (
-                                    res_start_idx + sym_tuple[0],
-                                    res_start_idx + sym_tuple[1],
-                                )
-                            )
-                    if len(sym_indices) > 0:
-                        symmetries.append(sym_indices)
+        # data objects defining model data - see _ProcessModel for rough
+        # description
+        pos, res_ref_atom_indices, res_atom_indices, res_atom_hashes, \
+        res_indices, ref_res_indices, symmetries = \
+        self._ProcessModel(model, chain_mapping,
+                           residue_mapping = residue_mapping,
+                           thresholds = thresholds,
+                           check_resnames = check_resnames)
 
         if no_interchain and no_intrachain:
-            raise RuntimeError("on_interchain and no_intrachain flags are "
+            raise RuntimeError("no_interchain and no_intrachain flags are "
                                "mutually exclusive")
 
-        if no_interchain:
-            sym_ref_indices = self.sym_ref_indices_sc
-            sym_ref_distances = self.sym_ref_distances_sc
-            ref_indices = self.ref_indices_sc
-            ref_distances = self.ref_distances_sc
-            n_distances = self.n_distances_sc
-        elif no_intrachain:
-            sym_ref_indices = self.sym_ref_indices_ic
-            sym_ref_distances = self.sym_ref_distances_ic
-            ref_indices = self.ref_indices_ic
-            ref_distances = self.ref_distances_ic
-            n_distances = self.n_distances_ic
+
+        sym_ref_indices = None
+        sym_ref_distances = None
+        ref_indices = None
+        ref_distances = None
+
+        if interaction_data is None:
+            if no_interchain:
+                sym_ref_indices = self.sym_ref_indices_sc
+                sym_ref_distances = self.sym_ref_distances_sc
+                ref_indices = self.ref_indices_sc
+                ref_distances = self.ref_distances_sc
+            elif no_intrachain:
+                sym_ref_indices = self.sym_ref_indices_ic
+                sym_ref_distances = self.sym_ref_distances_ic
+                ref_indices = self.ref_indices_ic
+                ref_distances = self.ref_distances_ic
+            else:
+                sym_ref_indices = self.sym_ref_indices
+                sym_ref_distances = self.sym_ref_distances
+                ref_indices = self.ref_indices
+                ref_distances = self.ref_distances
+
+            if add_mdl_contacts:
+                ref_indices, ref_distances = \
+                self._AddMdlContacts(model, res_atom_indices, res_atom_hashes,
+                                     ref_indices, ref_distances,
+                                     no_interchain, no_intrachain)
+                # recompute symmetry related indices/distances
+                sym_ref_indices, sym_ref_distances = \
+                lDDTScorer._NonSymDistances(self.n_atoms, self.symmetric_atoms,
+                                            ref_indices, ref_distances)
         else:
-            sym_ref_indices = self.sym_ref_indices
-            sym_ref_distances = self.sym_ref_distances
-            ref_indices = self.ref_indices
-            ref_distances = self.ref_distances
-            n_distances = self.n_distances
+            sym_ref_indices, sym_ref_distances, ref_indices, ref_distances = \
+            interaction_data
 
         self._ResolveSymmetries(pos, thresholds, symmetries, sym_ref_indices,
                                 sym_ref_distances)
@@ -620,8 +628,8 @@ class lDDTScorer:
             else:
                 per_res_lDDT[res_indices[idx]] = 0.0
 
-
         # do full model score
+        n_distances = sum([len(x) for x in ref_indices])
         if penalize_extra_chains:
             n_distances += self._GetExtraModelChainPenalty(model, chain_mapping)
 
@@ -677,6 +685,99 @@ class lDDTScorer:
         else:
             return self._GetNExp(list(range(s, e)), self.ref_indices)
 
+    def _ProcessModel(self, model, chain_mapping, residue_mapping = None,
+                      thresholds = [0.5, 1.0, 2.0, 4.0],
+                      check_resnames = True):
+        """ Helper that generates data structures from model
+        """
+
+        # initialize positions with values far in nirvana. If a position is not
+        # set, it should be far away from any position in model.
+        max_pos = model.bounds.GetMax()
+        max_coordinate = abs(max(max_pos[0], max_pos[1], max_pos[2]))
+        max_coordinate += 42 * max(thresholds)
+        pos = np.ones((self.n_atoms, 3), dtype=np.float32) * max_coordinate
+
+        # for each scored residue in model a list of indices describing the
+        # atoms from the reference that should be there
+        res_ref_atom_indices = list()
+
+        # for each scored residue in model a list of indices of atoms that are
+        # actually there
+        res_atom_indices = list()
+
+        # and the respective hash codes
+        # this is required if add_mdl_contacts is set to True
+        res_atom_hashes = list()
+
+        # indices of the scored residues
+        res_indices = list()
+
+        # respective residue indices in reference
+        ref_res_indices = list()
+
+        # Will contain one element per symmetry group
+        symmetries = list()
+
+        current_model_res_idx = -1
+        for ch in model.chains:
+            model_ch_name = ch.GetName()
+            if model_ch_name not in chain_mapping:
+                current_model_res_idx += len(ch.residues)
+                continue # additional model chain which is not mapped
+            target_ch_name = chain_mapping[model_ch_name]
+
+            rnums = self._GetChainRNums(ch, residue_mapping, model_ch_name,
+                                        target_ch_name)
+
+            for r, rnum in zip(ch.residues, rnums):
+                current_model_res_idx += 1
+                res_mapper_key = (target_ch_name, rnum)
+                if res_mapper_key not in self.res_mapper:
+                    continue
+                r_idx = self.res_mapper[res_mapper_key]
+                if check_resnames and r.name != self.compound_names[r_idx]:
+                    raise RuntimeError(
+                        f"Residue name mismatch for {r}, "
+                        f" expect {self.compound_names[r_idx]}"
+                    )
+                res_start_idx = self.res_start_indices[r_idx]
+                rname = self.compound_names[r_idx]
+                anames = self.compound_anames[rname]
+                atoms = [r.FindAtom(aname) for aname in anames]
+                res_ref_atom_indices.append(
+                    list(range(res_start_idx, res_start_idx + len(anames)))
+                )
+                res_atom_indices.append(list())
+                res_atom_hashes.append(list())
+                res_indices.append(current_model_res_idx)
+                ref_res_indices.append(r_idx)
+                for a_idx, a in enumerate(atoms):
+                    if a.IsValid():
+                        p = a.GetPos()
+                        pos[res_start_idx + a_idx][0] = p[0]
+                        pos[res_start_idx + a_idx][1] = p[1]
+                        pos[res_start_idx + a_idx][2] = p[2]
+                        res_atom_indices[-1].append(res_start_idx + a_idx)
+                        res_atom_hashes[-1].append(a.handle.GetHashCode())
+                if rname in self.compound_symmetric_atoms:
+                    sym_indices = list()
+                    for sym_tuple in self.compound_symmetric_atoms[rname]:
+                        a_one = atoms[sym_tuple[0]]
+                        a_two = atoms[sym_tuple[1]]
+                        if a_one.IsValid() and a_two.IsValid():
+                            sym_indices.append(
+                                (
+                                    res_start_idx + sym_tuple[0],
+                                    res_start_idx + sym_tuple[1],
+                                )
+                            )
+                    if len(sym_indices) > 0:
+                        symmetries.append(sym_indices)
+
+        return (pos, res_ref_atom_indices, res_atom_indices, res_atom_hashes,
+                res_indices, ref_res_indices, symmetries)
+
 
     def _GetExtraModelChainPenalty(self, model, chain_mapping):
         """Counts n distances in extra model chains to be added as penalty
@@ -691,7 +792,7 @@ class lDDTScorer:
                                           symmetry_settings = sm,
                                           inclusion_radius = self.inclusion_radius,
                                           bb_only = self.bb_only)
-                penalty += dummy_scorer.n_distances
+                penalty += sum([len(x) for x in dummy_scorer.ref_indices])
         return penalty
 
     def _GetChainRNums(self, ch, residue_mapping, model_ch_name,
@@ -755,6 +856,7 @@ class lDDTScorer:
         residue_numbers = self._GetTargetResidueNumbers(self.target,
                                                         seqres_mapping)
         current_idx = 0
+        positions = list()
         for chain in self.target.chains:
             ch_name = chain.GetName()
             self.chain_names.append(ch_name)
@@ -776,6 +878,11 @@ class lDDTScorer:
                 for a in atoms:
                     if a.IsValid():
                         self.atom_indices[a.handle.GetHashCode()] = current_idx
+                        p = a.GetPos()
+                        positions.append(np.asarray([p[0], p[1], p[2]],
+                                                     dtype=np.float32))
+                    else:
+                        positions.append(np.zeros(3, dtype=np.float32))
                     current_idx += 1
                 
                 if r.name in self.compound_symmetric_atoms:
@@ -787,9 +894,9 @@ class lDDTScorer:
                                 self.symmetric_atoms.add(
                                     self.atom_indices[hashcode]
                                 )
+        self.positions = np.vstack(positions)
         self.n_atoms = current_idx
 
-
     def _GetTargetResidueNumbers(self, target, seqres_mapping):
         """Returns residue numbers for each chain in target as dict
 
@@ -876,151 +983,259 @@ class lDDTScorer:
             if len(symmetric_atoms) > 0:
                 self.compound_symmetric_atoms[r.name] = symmetric_atoms
 
-    def _SetupDistances(self):
+    def _AddMdlContacts(self, model, res_atom_indices, res_atom_hashes,
+                        ref_indices, ref_distances, no_interchain,
+                        no_intrachain):
+
+        # buildup an index map for mdl atoms that are also present in target
+        in_target = np.zeros(self.n_atoms, dtype=bool)
+        for i in self.atom_indices.values():
+            in_target[i] = True
+        mdl_atom_indices = dict()
+        for at_indices, at_hashes in zip(res_atom_indices, res_atom_hashes):
+            for i, h in zip(at_indices, at_hashes):
+                if in_target[i]:
+                    mdl_atom_indices[h] = i
+
+        # get contacts for mdl - the contacts are only from atom pairs that
+        # are also present in target, as we only provide the respective
+        # hashes in mdl_atom_indices
+        mdl_ref_indices, mdl_ref_distances = \
+        lDDTScorer._SetupDistances(model, self.n_atoms, mdl_atom_indices,
+                                   self.inclusion_radius)
+        if no_interchain:
+            mdl_ref_indices, mdl_ref_distances = \
+            lDDTScorer._SetupDistancesSC(self.n_atoms,
+                                         self.chain_start_indices,
+                                         mdl_ref_indices,
+                                         mdl_ref_distances)
+
+        if no_intrachain:
+            mdl_ref_indices, mdl_ref_distances = \
+            lDDTScorer._SetupDistancesIC(self.n_atoms,
+                                         self.chain_start_indices,
+                                         mdl_ref_indices,
+                                         mdl_ref_distances)
+
+        # update ref_indices/ref_distances => add mdl contacts
+        for i in range(self.n_atoms):
+            mask = np.isin(mdl_ref_indices[i], ref_indices[i],
+                           assume_unique=True, invert=True)
+            if np.sum(mask) > 0:
+                added_mdl_indices = mdl_ref_indices[i][mask]
+                ref_indices[i] = np.append(ref_indices[i],
+                                           added_mdl_indices)
+
+                # distances need to be recomputed from ref positions
+                tmp = self.positions.take(added_mdl_indices, axis=0)
+                np.subtract(tmp, self.positions[i][None, :], out=tmp)
+                np.square(tmp, out=tmp)
+                tmp = tmp.sum(axis=1)
+                np.sqrt(tmp, out=tmp)  # distances against all relevant atoms
+                ref_distances[i] = np.append(ref_distances[i], tmp)
+
+        return (ref_indices, ref_distances)
+
+
+
+    @staticmethod
+    def _SetupDistances(structure, n_atoms, atom_index_mapping,
+                        inclusion_radius):
+
         """Compute distance related members of lDDTScorer
+
+        Brute force all vs all distance computation kills lDDT for large
+        complexes. Instead of building some KD tree data structure, we make use
+        of expected spatial proximity of atoms in the same chain. Distances are
+        computed as follows:
+
+        - process each chain individually
+        - perform crude collision detection
+        - process potentially interacting chain pairs
+        - concatenate distances from all processing steps
         """
-        # init
-        self._ref_indices = [np.asarray([], dtype=np.int64) for idx in range(self.n_atoms)]
-        self._ref_distances = [np.asarray([], dtype=np.float64) for idx in range(self.n_atoms)]
-        self._sym_ref_indices = [np.asarray([], dtype=np.int64) for idx in range(self.n_atoms)]
-        self._sym_ref_distances = [np.asarray([], dtype=np.float64) for idx in range(self.n_atoms)]
+        ref_indices = [np.asarray([], dtype=np.int64) for idx in range(n_atoms)]
+        ref_distances = [np.asarray([], dtype=np.float64) for idx in range(n_atoms)]
 
-        # initialize positions with values far in nirvana. If a position is not
-        # set, it should be far away from any position in target (or at least
-        # more than inclusion_radius).
-        max_pos = self.target.bounds.GetMax()
-        max_coordinate = abs(max(max_pos[0], max_pos[1], max_pos[2]))
-        max_coordinate += 2 * self.inclusion_radius
+        indices = [list() for _ in range(n_atoms)]
+        distances = [list() for _ in range(n_atoms)]
+        per_chain_pos = list()
+        per_chain_indices = list()
 
-        pos = np.ones((self.n_atoms, 3), dtype=np.float32) * max_coordinate
-        atom_indices = list()
-        mask_start = list()
-        mask_end = list()
-
-        for r_idx, r in enumerate(self.target.residues):
-            r_start_idx = self.res_start_indices[r_idx]
-            r_n_atoms = len(self.compound_anames[r.name])
-            r_end_idx = r_start_idx + r_n_atoms
-            for a in r.atoms:
-                if a.handle.GetHashCode() in self.atom_indices:
-                    idx = self.atom_indices[a.handle.GetHashCode()]
-                    p = a.GetPos()
-                    pos[idx][0] = p[0]
-                    pos[idx][1] = p[1]
-                    pos[idx][2] = p[2]
-                    atom_indices.append(idx)
-                    mask_start.append(r_start_idx)
-                    mask_end.append(r_end_idx)
-
-        indices, distances = self._CloseStuff(pos, self.inclusion_radius,
-                                              atom_indices, mask_start,
-                                              mask_end)
-
-        for i in range(len(atom_indices)):
-            self._ref_indices[atom_indices[i]] = indices[i]
-            self._ref_distances[atom_indices[i]] = distances[i]
-        self._NonSymDistances(self._ref_indices, self._ref_distances,
-                              self._sym_ref_indices,
-                              self._sym_ref_distances)
-
-    def _SetupDistancesSC(self):
+        # Process individual chains
+        for ch in structure.chains:
+            pos_list = list()
+            atom_indices = list()
+            mask_start = list()
+            mask_end = list()
+            r_start_idx = 0
+            for r_idx, r in enumerate(ch.residues):
+                n_valid_atoms = 0
+                for a in r.atoms:
+                    hash_code = a.handle.GetHashCode()
+                    if hash_code in atom_index_mapping:
+                        p = a.GetPos()
+                        pos_list.append(np.asarray([p[0], p[1], p[2]]))
+                        atom_indices.append(atom_index_mapping[hash_code])
+                        n_valid_atoms += 1
+                mask_start.extend([r_start_idx] * n_valid_atoms)
+                mask_end.extend([r_start_idx + n_valid_atoms] * n_valid_atoms)
+                r_start_idx += n_valid_atoms
+
+            if len(pos_list) == 0:
+                # nothing to do...
+                continue
+
+            pos = np.vstack(pos_list)
+            atom_indices = np.asarray(atom_indices)
+            dists = cdist(pos, pos)
+
+            # apply masks
+            far_away = 2 * inclusion_radius
+            for idx in range(atom_indices.shape[0]):
+                dists[idx, range(mask_start[idx], mask_end[idx])] = far_away
+
+            # fish out and store close atoms within inclusion radius
+            within_mask = dists < inclusion_radius
+            for idx in range(atom_indices.shape[0]):
+                indices_to_append = atom_indices[within_mask[idx,:]]
+                if indices_to_append.shape[0] > 0:
+                    full_at_idx = atom_indices[idx]
+                    indices[full_at_idx].append(indices_to_append)
+                    distances[full_at_idx].append(dists[idx, within_mask[idx,:]])
+
+            per_chain_pos.append(pos)
+            per_chain_indices.append(atom_indices)
+
+        # perform crude collision detection
+        min_pos = [p.min(0) for p in per_chain_pos]
+        max_pos = [p.max(0) for p in per_chain_pos]
+        chain_pairs = list()
+        for idx_one in range(len(per_chain_pos)):
+            for idx_two in range(idx_one + 1, len(per_chain_pos)):
+                if np.max(min_pos[idx_one] - max_pos[idx_two]) > inclusion_radius:
+                    continue
+                if np.max(min_pos[idx_two] - max_pos[idx_one]) > inclusion_radius:
+                    continue
+                chain_pairs.append((idx_one, idx_two))
+
+        # process potentially interacting chains
+        for pair in chain_pairs:
+            dists = cdist(per_chain_pos[pair[0]], per_chain_pos[pair[1]])
+            within = dists <= inclusion_radius
+
+            # process pair[0]
+            tmp = within.sum(axis=1)
+            for idx in range(tmp.shape[0]):
+                if tmp[idx] > 0:
+                    # even though not being a strict requirement, we perform an
+                    # insertion here such that the indices for each atom will be
+                    # sorted after the hstack operation
+                    at_idx = per_chain_indices[pair[0]][idx]
+                    indices_to_insert = per_chain_indices[pair[1]][within[idx,:]]
+                    distances_to_insert = dists[idx, within[idx, :]]
+                    insertion_idx = len(indices[at_idx])
+                    for i in range(insertion_idx):
+                        if indices_to_insert[0] > indices[at_idx][i][0]:
+                            insertion_idx = i
+                            break
+                    indices[at_idx].insert(insertion_idx, indices_to_insert)
+                    distances[at_idx].insert(insertion_idx, distances_to_insert)
+
+            # process pair[1]
+            tmp = within.sum(axis=0)
+            for idx in range(tmp.shape[0]):
+                if tmp[idx] > 0:
+                    # even though not being a strict requirement, we perform an
+                    # insertion here such that the indices for each atom will be
+                    # sorted after the hstack operation
+                    at_idx = per_chain_indices[pair[1]][idx]
+                    indices_to_insert = per_chain_indices[pair[0]][within[:, idx]]
+                    distances_to_insert = dists[within[:, idx], idx]
+                    insertion_idx = len(indices[at_idx])
+                    for i in range(insertion_idx):
+                        if indices_to_insert[0] > indices[at_idx][i][0]:
+                            insertion_idx = i
+                            break
+                    indices[at_idx].insert(insertion_idx, indices_to_insert)
+                    distances[at_idx].insert(insertion_idx, distances_to_insert)
+
+        # concatenate distances from all processing steps
+        for at_idx in range(n_atoms):
+            if len(indices[at_idx]) > 0:
+                ref_indices[at_idx] = np.hstack(indices[at_idx])
+                ref_distances[at_idx] = np.hstack(distances[at_idx])
+
+        return (ref_indices, ref_distances)
+
+    @staticmethod
+    def _SetupDistancesSC(n_atoms, chain_start_indices,
+                          ref_indices, ref_distances):
         """Select subset of contacts only covering intra-chain contacts
         """
         # init
-        self._ref_indices_sc = [np.asarray([], dtype=np.int64) for idx in range(self.n_atoms)]
-        self._ref_distances_sc = [np.asarray([], dtype=np.float64) for idx in range(self.n_atoms)]
-        self._sym_ref_indices_sc = [np.asarray([], dtype=np.int64) for idx in range(self.n_atoms)]
-        self._sym_ref_distances_sc = [np.asarray([], dtype=np.float64) for idx in range(self.n_atoms)]
-
-        # start from overall contacts
-        ref_indices = self.ref_indices
-        ref_distances = self.ref_distances
-        sym_ref_indices = self.sym_ref_indices
-        sym_ref_distances = self.sym_ref_distances
-
-        n_chains = len(self.chain_start_indices)
-        for ch_idx, ch in enumerate(self.target.chains):
-            chain_s = self.chain_start_indices[ch_idx]
-            chain_e = self.n_atoms
+        ref_indices_sc = [np.asarray([], dtype=np.int64) for idx in range(n_atoms)]
+        ref_distances_sc = [np.asarray([], dtype=np.float64) for idx in range(n_atoms)]
+
+        n_chains = len(chain_start_indices)
+        for ch_idx in range(n_chains):
+            chain_s = chain_start_indices[ch_idx]
+            chain_e = n_atoms
             if ch_idx + 1 < n_chains:
-                chain_e = self.chain_start_indices[ch_idx+1]
+                chain_e = chain_start_indices[ch_idx+1]
             for i in range(chain_s, chain_e):
                 if len(ref_indices[i]) > 0:
                     intra_idx = np.where(np.logical_and(ref_indices[i]>=chain_s,
                                                   ref_indices[i]<chain_e))[0]
-                    self._ref_indices_sc[i] = ref_indices[i][intra_idx]
-                    self._ref_distances_sc[i] = ref_distances[i][intra_idx]
+                    ref_indices_sc[i] = ref_indices[i][intra_idx]
+                    ref_distances_sc[i] = ref_distances[i][intra_idx]
 
-        self._NonSymDistances(self._ref_indices_sc, self._ref_distances_sc,
-                              self._sym_ref_indices_sc,
-                              self._sym_ref_distances_sc)
+        return (ref_indices_sc, ref_distances_sc)
 
-    def _SetupDistancesIC(self):
+    @staticmethod
+    def _SetupDistancesIC(n_atoms, chain_start_indices,
+                          ref_indices, ref_distances):
         """Select subset of contacts only covering inter-chain contacts
         """
         # init
-        self._ref_indices_ic = [np.asarray([], dtype=np.int64) for idx in range(self.n_atoms)]
-        self._ref_distances_ic = [np.asarray([], dtype=np.float64) for idx in range(self.n_atoms)]
-        self._sym_ref_indices_ic = [np.asarray([], dtype=np.int64) for idx in range(self.n_atoms)]
-        self._sym_ref_distances_ic = [np.asarray([], dtype=np.float64) for idx in range(self.n_atoms)]
-
-        # start from overall contacts
-        ref_indices = self.ref_indices
-        ref_distances = self.ref_distances
-        sym_ref_indices = self.sym_ref_indices
-        sym_ref_distances = self.sym_ref_distances
-
-        n_chains = len(self.chain_start_indices)
-        for ch_idx, ch in enumerate(self.target.chains):
-            chain_s = self.chain_start_indices[ch_idx]
-            chain_e = self.n_atoms
+        ref_indices_ic = [np.asarray([], dtype=np.int64) for idx in range(n_atoms)]
+        ref_distances_ic = [np.asarray([], dtype=np.float64) for idx in range(n_atoms)]
+
+        n_chains = len(chain_start_indices)
+        for ch_idx in range(n_chains):
+            chain_s = chain_start_indices[ch_idx]
+            chain_e = n_atoms
             if ch_idx + 1 < n_chains:
-                chain_e = self.chain_start_indices[ch_idx+1]
+                chain_e = chain_start_indices[ch_idx+1]
             for i in range(chain_s, chain_e):
                 if len(ref_indices[i]) > 0:
                     inter_idx = np.where(np.logical_or(ref_indices[i]<chain_s,
                                                   ref_indices[i]>=chain_e))[0]
-                    self._ref_indices_ic[i] = ref_indices[i][inter_idx]
-                    self._ref_distances_ic[i] = ref_distances[i][inter_idx]
+                    ref_indices_ic[i] = ref_indices[i][inter_idx]
+                    ref_distances_ic[i] = ref_distances[i][inter_idx]
 
-        self._NonSymDistances(self._ref_indices_ic, self._ref_distances_ic,
-                              self._sym_ref_indices_ic,
-                              self._sym_ref_distances_ic)
+        return (ref_indices_ic, ref_distances_ic)
 
-    def _CloseStuff(self, pos, inclusion_radius, indices, mask_start, mask_end):
-        """returns close stuff for positions specified by indices
-        """
-        # TODO: this function does brute force distance computation which has
-        # quadratic complexity...
-        close_indices = list()
-        distances = list()
-        # work with squared_inclusion_radius (sir) to save some square roots
-        sir = inclusion_radius ** 2
-        for idx, ms, me in zip(indices, mask_start, mask_end):
-            p = pos[idx, :]
-            tmp = pos - p[None, :]
-            np.square(tmp, out=tmp)
-            tmp = tmp.sum(axis=1)
-            # mask out atoms of own residue => put them far away
-            tmp[range(ms, me)] = 2 * sir
-            close_indices.append(np.nonzero(tmp <= sir)[0])
-            distances.append(np.sqrt(tmp[close_indices[-1]]))
-        return (close_indices, distances)
-
-    def _NonSymDistances(self, ref_indices, ref_distances,
-                         sym_ref_indices, sym_ref_distances):
-        """Transfer indices/distances of non-symmetric atoms in place
+    @staticmethod
+    def _NonSymDistances(n_atoms, symmetric_atoms, ref_indices, ref_distances):
+        """Transfer indices/distances of non-symmetric atoms and return
         """
-        for idx in self.symmetric_atoms:
+
+        sym_ref_indices = [np.asarray([], dtype=np.int64) for idx in range(n_atoms)]
+        sym_ref_distances = [np.asarray([], dtype=np.float64) for idx in range(n_atoms)]
+
+        for idx in symmetric_atoms:
             indices = list()
             distances = list()
             for i, d in zip(ref_indices[idx], ref_distances[idx]):
-                if i not in self.symmetric_atoms:
+                if i not in symmetric_atoms:
                     indices.append(i)
                     distances.append(d)
             sym_ref_indices[idx] = indices
             sym_ref_distances[idx] = np.asarray(distances)
 
+        return (sym_ref_indices, sym_ref_distances)
+
     def _EvalAtom(self, pos, atom_idx, thresholds, ref_indices, ref_distances):
         """Computes number of distance differences within given thresholds
 
diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py
index b56e2dbe61f98cc0b5b10393c4ed3938198b5cdd..8a4fcceae10e1a71629ea6dfec7b5d75b19d6426 100644
--- a/modules/mol/alg/pymod/ligand_scoring.py
+++ b/modules/mol/alg/pymod/ligand_scoring.py
@@ -1,1906 +1,3 @@
-import warnings
-
-import numpy as np
-import numpy.ma as np_ma
-import networkx
-
-from ost import mol
-from ost import geom
-from ost import LogError, LogWarning, LogScript, LogInfo, LogVerbose, LogDebug
-from ost.mol.alg import chain_mapping
-
-
-class LigandScorer:
-    """ Scorer class to compute various small molecule ligand (non polymer) scores.
-
-    .. note ::
-      Extra requirements:
-
-      - Python modules `numpy` and `networkx` must be available
-        (e.g. use ``pip install numpy networkx``)
-
-    At the moment, two scores are available:
-
-    * lDDT-PLI, that looks at the conservation of protein-ligand contacts
-      with :class:`lDDT <ost.mol.alg.lddt.lDDTScorer>`.
-    * Binding-site superposed, symmetry-corrected RMSD that assesses the
-      accuracy of the ligand pose (BiSyRMSD, hereinafter referred to as RMSD).
-
-    Both scores involve local chain mapping of the reference binding site
-    onto the model, symmetry-correction, and finally assignment (mapping)
-    of model and target ligands, as described in (Manuscript in preparation).
-
-    The binding site is defined based on a radius around the target ligand
-    in the reference structure only. It only contains protein and nucleic
-    acid chains that pass the criteria for the
-    :class:`chain mapping <ost.mol.alg.chain_mapping>`. This means ignoring
-    other ligands, waters, short polymers as well as any incorrectly connected
-    chains that may be in proximity.
-
-    Results are available as matrices (`(lddt_pli|rmsd)_matrix`), where every
-    target-model score is reported in a matrix; as `(lddt_pli|rmsd)` where
-    a model-target assignment has been determined (see below) and reported in
-    a dictionary; and as (`(lddt_pli|rmsd)_details`) methods, which report
-    additional details about different aspects of the scoring such as chain
-    mapping.
-
-    The behavior of chain mapping and ligand assignment can be controlled
-    with the `global_chain_mapping` and `rmsd_assignment` arguments.
-
-    By default, chain mapping is performed locally, ie. only within the
-    binding site. As a result, different ligand scores can correspond to
-    different chain mappings. This tends to produce more favorable scores,
-    especially in large, partially regular oligomeric complexes.
-    Setting `global_chain_mapping=True` enforces a single global chain mapping,
-    as per :meth:`ost.mol.alg.chain_mapping.ChainMapper.GetMapping`.
-    Note that this global chain mapping currently ignores non polymer entities
-    such as small ligands, and may result in overly pessimistic scores.
-
-    By default, target-model ligand assignments are computed independently
-    for the RMSD and lDDT-PLI scores. For RMSD, each model ligand is uniquely
-    assigned to a target ligand, starting from the "best" possible mapping
-    (lowest RMSD) and using each target and model ligand in a single
-    assignment. Ties are resolved by best (highest) lDDT-PLI. Similarly,
-    for lDDT-PLI, the assignment is based on the highest lDDT-PLI, and ties
-    broken by lowest RMSD. Setting `rmsd_assignment=True` forces a single
-    ligand assignment, based on RMSD only. Ties are broken arbitrarily.
-
-    By default, only exact matches between target and model ligands are
-    considered. This is a problem when the target only contains a subset
-    of the expected atoms (for instance if atoms are missing in an
-    experimental structure, which often happens in the PDB). With
-    `substructure_match=True`, complete model ligands can be scored against
-    partial target ligands. One problem with this approach is that it is
-    very easy to find good matches to small, irrelevant ligands like EDO, CO2
-    or GOL. To counter that, the assignment algorithm considers the coverage,
-    expressed as the fraction of atoms of the model ligand atoms covered in the
-    target. Higher coverage matches are prioritized, but a match with a better
-    score will be preferred if it falls within a window of `coverage_delta`
-    (by default 0.2) of a worse-scoring match. As a result, for instance,
-    with a delta of 0.2, a low-score match with coverage 0.96 would be
-    preferred to a high-score match with coverage 0.90.
-
-    Assumptions:
-
-    The class generally assumes that the
-    :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). 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
-    scoring. :ref:`Molck <molck>` should be used with extra
-    care, as many of the options (such as `rm_non_std` or `map_nonstd_res`) can
-    cause ligands to be removed from the structure. If cleanup with Molck is
-    needed, ligands should be kept aside and passed separately. Non-ligand residues
-    should be valid compounds with atom names following the naming conventions
-    of the component dictionary. Non-standard residues are acceptable, and if
-    the model contains a standard residue at that position, only atoms with
-    matching names will be considered.
-
-    Unlike most of OpenStructure, this class does not assume that the ligands
-    (either in the model or the target) are part of the PDB component
-    dictionary. They may have arbitrary residue names. Residue names do not
-    have to match between the model and the target. Matching is based on
-    the calculation of isomorphisms which depend on the atom element name and
-    atom connectivity (bond order is ignored).
-    It is up to the caller to ensure that the connectivity of atoms is properly
-    set before passing any ligands to this class. Ligands with improper
-    connectivity will lead to bogus results.
-
-    Note, however, that atom names should be unique within a residue (ie two
-    distinct atoms cannot have the same atom name).
-
-    This only applies to the ligand. The rest of the model and target
-    structures (protein, nucleic acids) must still follow the usual rules and
-    contain only residues from the compound library.
-
-    Although it isn't a requirement, hydrogen atoms should be removed from the
-    structures. Here is an example code snippet that will perform a reasonable
-    cleanup. Keep in mind that this is most likely not going to work as
-    expected with entities loaded from PDB files, as the `is_ligand` flag is
-    probably not set properly.
-
-    Here is a snippet example of how to use this code::
-
-        from ost.mol.alg.ligand_scoring import LigandScorer
-        from ost.mol.alg import Molck, MolckSettings
-
-        # Load data
-        # Structure model in PDB format, containing the receptor only
-        model = io.LoadPDB("path_to_model.pdb")
-        # Ligand model as SDF file
-        model_ligand = io.LoadEntity("path_to_ligand.sdf", format="sdf")
-        # Target loaded from mmCIF, containing the ligand
-        target = io.LoadMMCIF("path_to_target.cif")
-
-        # Cleanup a copy of the structures
-        cleaned_model = model.Copy()
-        cleaned_target = target.Copy()
-        molck_settings = MolckSettings(rm_unk_atoms=True,
-                                       rm_non_std=False,
-                                       rm_hyd_atoms=True,
-                                       rm_oxt_atoms=False,
-                                       rm_zero_occ_atoms=False,
-                                       colored=False,
-                                       map_nonstd_res=False,
-                                       assign_elem=True)
-        Molck(cleaned_model, conop.GetDefaultLib(), molck_settings)
-        Molck(cleaned_target, conop.GetDefaultLib(), molck_settings)
-
-        # Setup scorer object and compute lDDT-PLI
-        model_ligands = [model_ligand.Select("ele != H")]
-        ls = LigandScorer(model=cleaned_model, target=cleaned_target, model_ligands=model_ligands)
-        print("lDDT-PLI:", ls.lddt_pli)
-        print("RMSD:", ls.rmsd)
-
-    :param model: Model structure - a deep copy is available as :attr:`model`.
-                  No additional processing (ie. Molck), checks,
-                  stereochemistry checks or sanitization is performed on the
-                  input. Hydrogen atoms are kept.
-    :type model: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
-    :param target: Target structure - a deep copy is available as :attr:`target`.
-                  No additional processing (ie. Molck), checks or sanitization
-                  is performed on the input. Hydrogen atoms are kept.
-    :type target: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
-    :param model_ligands: Model ligands, as a list of
-                  :class:`~ost.mol.ResidueHandle` belonging to the model
-                  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 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 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
-                              chains in *model* and *target* can be computed
-                              based on residue numbers. This can be assumed in
-                              benchmarking setups such as CAMEO/CASP.
-    :type resnum_alignments: :class:`bool`
-    :param check_resnames:  On by default. Enforces residue name matches
-                            between mapped model and target residues.
-    :type check_resnames: :class:`bool`
-    :param rename_ligand_chain: If a residue with the same chain name and
-                                residue number than an explicitly passed model
-                                or target ligand exits in the structure,
-                                and `rename_ligand_chain` is False, a
-                                RuntimeError will be raised. If
-                                `rename_ligand_chain` is True, the ligand will
-                                be moved to a new chain instead, and the move
-                                will be logged to the console with SCRIPT
-                                level.
-    :type rename_ligand_chain: :class:`bool`
-    :param chain_mapper: a chain mapper initialized for the target structure.
-                         If None (default), a chain mapper will be initialized
-                         lazily as required.
-    :type chain_mapper:  :class:`ost.mol.alg.chain_mapping.ChainMapper`
-    :param substructure_match: Set this to True to allow partial target ligand.
-    :type substructure_match: :class:`bool`
-    :param coverage_delta: the coverage delta for partial ligand assignment.
-    :type coverage_delta: :class:`float`
-    :param radius: Inclusion radius for the binding site. Residues with
-                   atoms within this distance of the ligand will be considered
-                   for inclusion in the binding site.
-    :type radius: :class:`float`
-    :param lddt_pli_radius: lDDT inclusion radius for lDDT-PLI.
-    :type lddt_pli_radius: :class:`float`
-    :param lddt_lp_radius: lDDT inclusion radius for lDDT-LP.
-    :type lddt_lp_radius: :class:`float`
-    :param binding_sites_topn: maximum number of target binding site
-                               representations to assess, per target ligand.
-                               Ignored if `global_chain_mapping` is True.
-    :type binding_sites_topn: :class:`int`
-    :param global_chain_mapping: set to True to use a global chain mapping for
-                                 the polymer (protein, nucleotide) chains.
-                                 Defaults to False, in which case only local
-                                 chain mappings are allowed (where different
-                                 ligand may be scored against different chain
-                                 mappings).
-    :type global_chain_mapping: :class:`bool`
-    :param custom_mapping: Provide custom chain mapping between *model* and
-                           *target* that is used as global chain mapping.
-                           Dictionary with target chain names as key and model
-                           chain names as value. Only has an effect if
-                           *global_chain_mapping* is True.
-    :type custom_mapping: :class:`dict`
-    :param rmsd_assignment: assign ligands based on RMSD only. The default
-                            (False) is to use a combination of lDDT-PLI and
-                            RMSD for the assignment.
-    :type rmsd_assignment: :class:`bool`
-    :param n_max_naive: Parameter for global chain mapping. If *model* and
-                        *target* have less or equal that number of chains,
-                        the full
-                        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.
-    :type unassigned: :class:`bool`
-    """
-    def __init__(self, model, target, model_ligands=None, target_ligands=None,
-                 resnum_alignments=False, check_resnames=True,
-                 rename_ligand_chain=False,
-                 chain_mapper=None, substructure_match=False,
-                 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, max_symmetries=1e5,
-                 custom_mapping=None, unassigned=False):
-
-        if isinstance(model, mol.EntityView):
-            self.model = mol.CreateEntityFromView(model, False)
-        elif isinstance(model, mol.EntityHandle):
-            self.model = model.Copy()
-        else:
-            raise RuntimeError("model must be of type EntityView/EntityHandle")
-
-        if isinstance(target, mol.EntityView):
-            self.target = mol.CreateEntityFromView(target, False)
-        elif isinstance(target, mol.EntityHandle):
-            self.target = target.Copy()
-        else:
-            raise RuntimeError("target must be of type EntityView/EntityHandle")
-
-        # Extract ligands from target
-        if target_ligands is None:
-            self.target_ligands = self._extract_ligands(self.target)
-        else:
-            self.target_ligands = self._prepare_ligands(self.target, target,
-                                                        target_ligands,
-                                                        rename_ligand_chain)
-        if len(self.target_ligands) == 0:
-            LogWarning("No ligands in the target")
-
-        # Extract ligands from model
-        if model_ligands is None:
-            self.model_ligands = self._extract_ligands(self.model)
-        else:
-            self.model_ligands = self._prepare_ligands(self.model, model,
-                                                       model_ligands,
-                                                       rename_ligand_chain)
-        if len(self.model_ligands) == 0:
-            LogWarning("No ligands in the model")
-            if len(self.target_ligands) == 0:
-                raise ValueError("No ligand in the model and in the target")
-
-        self._chain_mapper = chain_mapper
-        self.resnum_alignments = resnum_alignments
-        self.check_resnames = check_resnames
-        self.rename_ligand_chain = rename_ligand_chain
-        self.substructure_match = substructure_match
-        self.radius = radius
-        self.lddt_pli_radius = lddt_pli_radius
-        self.lddt_lp_radius = lddt_lp_radius
-        self.binding_sites_topn = binding_sites_topn
-        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
-
-        # scoring matrices
-        self._rmsd_matrix = None
-        self._rmsd_full_matrix = None
-        self._lddt_pli_matrix = None
-        self._lddt_pli_full_matrix = None
-
-        # lazily computed scores
-        self._rmsd = None
-        self._rmsd_details = None
-        self._lddt_pli = None
-        self._lddt_pli_details = None
-
-        # lazily precomputed variables
-        self._binding_sites = {}
-        self.__model_mapping = None
-
-        # Bookkeeping of unassigned ligands
-        self._unassigned_target_ligands = None
-        self._unassigned_model_ligands = None
-        self._unassigned_target_ligands_reason = {}
-        self._unassigned_target_ligand_short = None
-        self._unassigned_model_ligand_short = None
-        self._unassigned_target_ligand_descriptions = None
-        self._unassigned_model_ligand_descriptions = None
-        # Keep track of symmetries/isomorphisms (regardless of scoring)
-        # 0.0: no isomorphism
-        # 1.0: isomorphic
-        # np.nan: not assessed yet - that's why we can't use a boolean
-        self._assignment_isomorphisms = None
-        # Keep track of match coverage (only in case there was a score)
-        self._assignment_match_coverage = None
-
-        if custom_mapping is not None:
-            self._set_custom_mapping(custom_mapping)
-
-    @property
-    def chain_mapper(self):
-        """ Chain mapper object for the given :attr:`target`.
-
-        :type: :class:`ost.mol.alg.chain_mapping.ChainMapper`
-        """
-        if self._chain_mapper is None:
-            self._chain_mapper = chain_mapping.ChainMapper(self.target,
-                                                           n_max_naive=1e9,
-                                                           resnum_alignments=self.resnum_alignments)
-        return self._chain_mapper
-
-    @property
-    def _model_mapping(self):
-        """Get the global chain mapping for the model."""
-        if self.__model_mapping is None:
-            self.__model_mapping = self.chain_mapper.GetMapping(self.model,
-                                                                n_max_naive=self.n_max_naive)
-        return self.__model_mapping
-
-    @staticmethod
-    def _extract_ligands(entity):
-        """Extract ligands from entity. Return a list of residues.
-
-        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).
-
-        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`
-        :rtype: :class:`list` of :class:`~ost.mol.ResidueHandle`
-
-        """
-        extracted_ligands = []
-        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
-    def _prepare_ligands(new_entity, old_entity, ligands, rename_chain):
-        """Prepare the ligands given into a list of ResidueHandles which are
-        part of the copied entity, suitable for the model_ligands and
-        target_ligands properties.
-
-        This function takes a list of ligands as (Entity|Residue)(Handle|View).
-        Entities can contain multiple ligands, which will be considered as
-        separate ligands.
-
-        Ligands which are part of the entity are simply fetched in the new
-        copied entity. Otherwise, they are copied over to the copied entity.
-        """
-        extracted_ligands = []
-
-        next_chain_num = 1
-        new_editor = None
-
-        def _copy_residue(residue, rename_chain):
-            """ Copy the residue into the new chain.
-            Return the new residue handle."""
-            nonlocal next_chain_num, new_editor
-
-            # Instantiate the editor
-            if new_editor is None:
-                new_editor = new_entity.EditXCS()
-
-            new_chain = new_entity.FindChain(residue.chain.name)
-            if not new_chain.IsValid():
-                new_chain = new_editor.InsertChain(residue.chain.name)
-            else:
-                # Does a residue with the same name already exist?
-                already_exists = new_chain.FindResidue(residue.number).IsValid()
-                if already_exists:
-                    if rename_chain:
-                        chain_ext = 2  # Extend the chain name by this
-                        while True:
-                            new_chain_name = residue.chain.name + "_" + str(chain_ext)
-                            new_chain = new_entity.FindChain(new_chain_name)
-                            if new_chain.IsValid():
-                                chain_ext += 1
-                                continue
-                            else:
-                                new_chain = new_editor.InsertChain(new_chain_name)
-                                break
-                        LogScript("Moved ligand residue %s to new chain %s" % (
-                            residue.qualified_name, new_chain.name))
-                    else:
-                        msg = "A residue number %s already exists in chain %s" % (
-                            residue.number, residue.chain.name)
-                        raise RuntimeError(msg)
-
-            # Add the residue with its original residue number
-            new_res = new_editor.AppendResidue(new_chain, residue.name, residue.number)
-            # Add atoms
-            for old_atom in residue.atoms:
-                new_editor.InsertAtom(new_res, old_atom.name, old_atom.pos, 
-                    element=old_atom.element, occupancy=old_atom.occupancy,
-                    b_factor=old_atom.b_factor, is_hetatm=old_atom.is_hetatom)
-            # Add bonds
-            for old_atom in residue.atoms:
-                for old_bond in old_atom.bonds:
-                    new_first = new_res.FindAtom(old_bond.first.name)
-                    new_second = new_res.FindAtom(old_bond.second.name)
-                    new_editor.Connect(new_first, new_second)
-            return new_res
-
-        def _process_ligand_residue(res, rename_chain):
-            """Copy or fetch the residue. Return the residue handle."""
-            new_res = None
-            if res.entity.handle == old_entity.handle:
-                # Residue is part of the old_entity handle.
-                # However, it may not be in the copied one, for instance it may have been a view
-                # We try to grab it first, otherwise we copy it
-                new_res = new_entity.FindResidue(res.chain.name, res.number)
-            if new_res and new_res.valid:
-                LogVerbose("Ligand residue %s already in entity" % res.handle.qualified_name)
-            else:
-                # Residue is not part of the entity, need to copy it first
-                new_res = _copy_residue(res, rename_chain)
-                LogVerbose("Copied ligand residue %s" % res.handle.qualified_name)
-            new_res.SetIsLigand(True)
-            return new_res
-
-        for ligand in ligands:
-            if isinstance(ligand, mol.EntityHandle) or isinstance(ligand, mol.EntityView):
-                for residue in ligand.residues:
-                    new_residue = _process_ligand_residue(residue, rename_chain)
-                    extracted_ligands.append(new_residue)
-            elif isinstance(ligand, mol.ResidueHandle) or isinstance(ligand, mol.ResidueView):
-                new_residue = _process_ligand_residue(ligand, rename_chain)
-                extracted_ligands.append(new_residue)
-            else:
-                raise RuntimeError("Ligands should be given as Entity or Residue")
-
-        if new_editor is not None:
-            new_editor.UpdateICS()
-        return extracted_ligands
-
-    def _get_binding_sites(self, ligand):
-        """Find representations of the binding site of *ligand* in the model.
-
-        Only consider protein and nucleic acid chains that pass the criteria
-        for the :class:`ost.mol.alg.chain_mapping`. This means ignoring other
-        ligands, waters, short polymers as well as any incorrectly connected
-        chain that may be in proximity.
-
-        :param ligand: Defines the binding site to identify.
-        :type ligand: :class:`~ost.mol.ResidueHandle`
-        """
-        if ligand.hash_code not in self._binding_sites:
-
-            # create view of reference binding site
-            ref_residues_hashes = set()  # helper to keep track of added residues
-            ignored_residue_hashes = {ligand.hash_code}
-            for ligand_at in ligand.atoms:
-                close_atoms = self.target.FindWithin(ligand_at.GetPos(), self.radius)
-                for close_at in close_atoms:
-                    # Skip any residue not in the chain mapping target
-                    ref_res = close_at.GetResidue()
-                    h = ref_res.handle.GetHashCode()
-                    if h not in ref_residues_hashes and \
-                            h not in ignored_residue_hashes:
-                        if self.chain_mapper.target.ViewForHandle(ref_res).IsValid():
-                            h = ref_res.handle.GetHashCode()
-                            ref_residues_hashes.add(h)
-                        elif ref_res.is_ligand:
-                            LogWarning("Ignoring ligand %s in binding site of %s" % (
-                                ref_res.qualified_name, ligand.qualified_name))
-                            ignored_residue_hashes.add(h)
-                        elif ref_res.chem_type == mol.ChemType.WATERS:
-                            pass # That's ok, no need to warn
-                        else:
-                            LogWarning("Ignoring residue %s in binding site of %s" % (
-                                ref_res.qualified_name, ligand.qualified_name))
-                            ignored_residue_hashes.add(h)
-
-            if ref_residues_hashes:
-                # reason for doing that separately is to guarantee same ordering of
-                # residues as in underlying entity. (Reorder by ResNum seems only
-                # available on ChainHandles)
-                ref_bs = self.target.CreateEmptyView()
-                for ch in self.target.chains:
-                    for r in ch.residues:
-                        if r.handle.GetHashCode() in ref_residues_hashes:
-                            ref_bs.AddResidue(r, mol.ViewAddFlag.INCLUDE_ALL)
-                if len(ref_bs.residues) == 0:
-                    raise RuntimeError("Failed to add proximity residues to "
-                                       "the reference binding site entity")
-
-                # Find the representations
-                if self.global_chain_mapping:
-                    self._binding_sites[ligand.hash_code] = self.chain_mapper.GetRepr(
-                        ref_bs, self.model, inclusion_radius=self.lddt_lp_radius,
-                        global_mapping = self._model_mapping)
-                else:
-                    self._binding_sites[ligand.hash_code] = self.chain_mapper.GetRepr(
-                        ref_bs, self.model, inclusion_radius=self.lddt_lp_radius,
-                        topn=self.binding_sites_topn)
-
-                # Flag empty representation
-                if not self._binding_sites[ligand.hash_code]:
-                    self._unassigned_target_ligands_reason[ligand] = (
-                        "model_representation",
-                        "No representation of the reference binding site was "
-                        "found in the model")
-
-            else:  # if ref_residues_hashes
-                # Flag missing binding site
-                self._unassigned_target_ligands_reason[ligand] = ("binding_site",
-                    "No residue in proximity of the target ligand")
-                self._binding_sites[ligand.hash_code] = []
-
-        return self._binding_sites[ligand.hash_code]
-
-    @staticmethod
-    def _build_binding_site_entity(ligand, residues, extra_residues=[]):
-        """ Build an entity with all the binding site residues in chain A
-        and the ligand in chain _. Residues are renumbered consecutively from
-        1. The ligand is assigned residue number 1 and residue name LIG.
-        Residues in extra_residues not in `residues` in the model are added
-        at the end of chain A.
-
-        :param ligand: the Residue Handle of the ligand
-        :type ligand: :class:`~ost.mol.ResidueHandle`
-        :param residues: a list of binding site residues
-        :type residues: :class:`list` of :class:`~ost.mol.ResidueHandle`
-        :param extra_residues: an optional list with addition binding site
-                               residues. Residues in this list which are not
-                               in `residues` will be added at the end of chain
-                               A. This allows for instance adding unmapped
-                               residues missing from the model into the
-                               reference binding site.
-        :type extra_residues: :class:`list` of :class:`~ost.mol.ResidueHandle`
-        :rtype: :class:`~ost.mol.EntityHandle`
-        """
-        bs_ent = mol.CreateEntity()
-        ed = bs_ent.EditXCS()
-        bs_chain = ed.InsertChain("A")
-        seen_res_qn = []
-        for resnum, old_res in enumerate(residues, 1):
-            seen_res_qn.append(old_res.qualified_name)
-            new_res = ed.AppendResidue(bs_chain, old_res.handle,
-                                       deep=True)
-            ed.SetResidueNumber(new_res, mol.ResNum(resnum))
-
-        # Add extra residues at the end.
-        for extra_res in extra_residues:
-            if extra_res.qualified_name not in seen_res_qn:
-                resnum += 1
-                seen_res_qn.append(extra_res.qualified_name)
-                new_res = ed.AppendResidue(bs_chain,
-                                           extra_res.handle,
-                                           deep=True)
-                ed.SetResidueNumber(new_res, mol.ResNum(resnum))
-        # Add the ligand in chain _
-        ligand_chain = ed.InsertChain("_")
-        ligand_res = ed.AppendResidue(ligand_chain, ligand.handle,
-                                      deep=True)
-        ed.RenameResidue(ligand_res, "LIG")
-        ed.SetResidueNumber(ligand_res, mol.ResNum(1))
-        ed.UpdateICS()
-
-        return bs_ent
-
-    def _compute_scores(self):
-        """
-        Compute the RMSD and lDDT-PLI scores for every possible target-model
-        ligand pair and store the result in internal matrices.
-        """
-        # Create the result matrices
-        rmsd_full_matrix = np.empty(
-            (len(self.target_ligands), len(self.model_ligands)), dtype=dict)
-        lddt_pli_full_matrix = np.empty(
-            (len(self.target_ligands), len(self.model_ligands)), dtype=dict)
-        self._assignment_isomorphisms = np.full(
-            (len(self.target_ligands), len(self.model_ligands)), fill_value=np.nan)
-        self._assignment_match_coverage = np.zeros(
-            (len(self.target_ligands), len(self.model_ligands)))
-
-        for target_i, target_ligand in enumerate(self.target_ligands):
-            LogVerbose("Analyzing target ligand %s" % target_ligand)
-
-            for binding_site in self._get_binding_sites(target_ligand):
-                LogVerbose("Found binding site with chain mapping %s" % (binding_site.GetFlatChainMapping()))
-
-                ref_bs_ent = self._build_binding_site_entity(
-                    target_ligand, binding_site.ref_residues,
-                    binding_site.substructure.residues)
-                ref_bs_ent_ligand = ref_bs_ent.FindResidue("_", 1)  # by definition
-
-                custom_compounds = {
-                    ref_bs_ent_ligand.name:
-                        mol.alg.lddt.CustomCompound.FromResidue(
-                            ref_bs_ent_ligand)}
-                lddt_scorer = mol.alg.lddt.lDDTScorer(
-                    ref_bs_ent,
-                    custom_compounds=custom_compounds,
-                    inclusion_radius=self.lddt_pli_radius)
-
-                for model_i, model_ligand in enumerate(self.model_ligands):
-                    try:
-                        symmetries = _ComputeSymmetries(
-                            model_ligand, target_ligand,
-                            substructure_match=self.substructure_match,
-                            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.
-                        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
-                        continue
-                    substructure_match = len(symmetries[0][0]) != len(
-                        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.
-
-                    rmsd = _SCRMSD_symmetries(symmetries, model_ligand, 
-                        target_ligand, transformation=binding_site.transform)
-                    LogDebug("RMSD: %.4f" % rmsd)
-
-                    # Save results?
-                    if not rmsd_full_matrix[target_i, model_i] or \
-                            rmsd_full_matrix[target_i, model_i]["rmsd"] > rmsd:
-                        rmsd_full_matrix[target_i, model_i] = {
-                            "rmsd": rmsd,
-                            "lddt_lp": binding_site.lDDT,
-                            "bs_ref_res": binding_site.substructure.residues,
-                            "bs_ref_res_mapped": binding_site.ref_residues,
-                            "bs_mdl_res_mapped": binding_site.mdl_residues,
-                            "bb_rmsd": binding_site.bb_rmsd,
-                            "target_ligand": target_ligand,
-                            "model_ligand": model_ligand,
-                            "chain_mapping": binding_site.GetFlatChainMapping(),
-                            "transform": binding_site.transform,
-                            "substructure_match": substructure_match,
-                            "coverage": coverage,
-                            "inconsistent_residues": binding_site.inconsistent_residues,
-                        }
-                        if self.unassigned:
-                            rmsd_full_matrix[target_i, model_i][
-                                "unassigned"] = False
-                        LogDebug("Saved RMSD")
-
-                    mdl_bs_ent = self._build_binding_site_entity(
-                        model_ligand, binding_site.mdl_residues, [])
-                    mdl_bs_ent_ligand = mdl_bs_ent.FindResidue("_", 1)  # by definition
-
-                    # Now for each symmetry, loop and rename atoms according
-                    # to ref.
-                    mdl_editor = mdl_bs_ent.EditXCS()
-                    for i, (trg_sym, mdl_sym) in enumerate(symmetries):
-                        # Prepare Entities for RMSD
-                        for mdl_anum, trg_anum in zip(mdl_sym, trg_sym):
-                            # Rename model atoms according to symmetry
-                            trg_atom = ref_bs_ent_ligand.atoms[trg_anum]
-                            mdl_atom = mdl_bs_ent_ligand.atoms[mdl_anum]
-                            mdl_editor.RenameAtom(mdl_atom, trg_atom.name)
-                        mdl_editor.UpdateICS()
-
-                        global_lddt, local_lddt, lddt_tot, lddt_cons, n_res, \
-                            n_cont, n_cons = lddt_scorer.lDDT(
-                                mdl_bs_ent, chain_mapping={"A": "A", "_": "_"},
-                                no_intrachain=True,
-                                return_dist_test=True,
-                                check_resnames=self.check_resnames)
-                        LogDebug("lDDT-PLI for symmetry %d: %.4f" % (i, global_lddt))
-
-                        # Save results?
-                        if not lddt_pli_full_matrix[target_i, model_i]:
-                            # First iteration
-                            save_lddt = True
-                        else:
-                            last_best_lddt = lddt_pli_full_matrix[
-                                target_i, model_i]["lddt_pli"]
-                            last_best_rmsd = lddt_pli_full_matrix[
-                                target_i, model_i]["rmsd"]
-                            if global_lddt > last_best_lddt:
-                                # Better lDDT-PLI
-                                save_lddt = True
-                            elif global_lddt == last_best_lddt and \
-                                    rmsd < last_best_rmsd:
-                                # Same lDDT-PLI, better RMSD
-                                save_lddt = True
-                            else:
-                                save_lddt = False
-                        if save_lddt:
-                            lddt_pli_full_matrix[target_i, model_i] = {
-                                "lddt_pli": global_lddt,
-                                "rmsd": rmsd,
-                                "lddt_lp": binding_site.lDDT,
-                                "lddt_pli_n_contacts": lddt_tot,
-                                "bs_ref_res": binding_site.substructure.residues,
-                                "bs_ref_res_mapped": binding_site.ref_residues,
-                                "bs_mdl_res_mapped": binding_site.mdl_residues,
-                                "bb_rmsd": binding_site.bb_rmsd,
-                                "target_ligand": target_ligand,
-                                "model_ligand": model_ligand,
-                                "chain_mapping": binding_site.GetFlatChainMapping(),
-                                "transform": binding_site.transform,
-                                "substructure_match": substructure_match,
-                                "coverage": coverage,
-                                "inconsistent_residues": binding_site.inconsistent_residues,
-                            }
-                            if self.unassigned:
-                                lddt_pli_full_matrix[target_i, model_i][
-                                    "unassigned"] = False
-                            LogDebug("Saved lDDT-PLI")
-
-        self._rmsd_full_matrix = rmsd_full_matrix
-        self._lddt_pli_full_matrix = lddt_pli_full_matrix
-
-    @staticmethod
-    def _find_ligand_assignment(mat1, mat2=None, coverage=None, coverage_delta=None):
-        """ Find the ligand assignment based on mat1. If mat2 is provided, it
-        will be used to break ties in mat1. If mat2 is not provided, ties will
-        be resolved by taking the first match arbitrarily.
-
-        Both mat1 and mat2 should "look" like RMSD - ie be between inf (bad)
-        and 0 (good).
-        """
-        # We will modify mat1 and mat2, so make copies of it first
-        mat1 = np.copy(mat1)
-        if mat2 is None:
-            mat2 = np.copy(mat1)
-            mat2[~np.isnan(mat2)] = np.inf
-        else:
-            mat2 = np.copy(mat2)
-        if coverage is None:
-            coverage = np.copy(mat1)
-            coverage[:] = 1  # Assume full coverage by default
-        else:
-            coverage = np.copy(coverage)
-
-        assignments = []
-        if 0 in mat1.shape:
-            # No model or target ligand
-            LogDebug("No model or target ligand, returning no assignment.")
-            return assignments
-
-        def _get_best_match(mat1_val, coverage_val):
-            """ Extract the row/column indices of the prediction matching the
-                given values."""
-            mat1_match_idx = np.argwhere((mat1 == mat1_val) & (coverage >= coverage_val))
-            # Multiple "best" - use mat2 to disambiguate
-            if len(mat1_match_idx) > 1:
-                # Get the values of mat2 at these positions
-                best_mat2_match = [mat2[tuple(x)] for x in mat1_match_idx]
-                # Find the index of the best mat2
-                # Note: argmin returns the first value which is min.
-                best_mat2_idx = np.array(best_mat2_match).argmin()
-                # Now get the original indices
-                return mat1_match_idx[best_mat2_idx]
-            else:
-                return mat1_match_idx[0]
-
-        # First only consider top coverage matches.
-        min_coverage = np.max(coverage)
-        while min_coverage > 0:
-            LogVerbose("Looking for matches with coverage >= %s" % min_coverage)
-            min_mat1 = LigandScorer._nanmin_nowarn(mat1, coverage < min_coverage)
-            while not np.isnan(min_mat1):
-                max_i_trg, max_i_mdl = _get_best_match(min_mat1, min_coverage)
-
-                # Would we have a match for this model ligand with higher score
-                # but lower coverage?
-                alternative_matches = (mat1[:, max_i_mdl] < min_mat1) & (
-                        coverage[:, max_i_mdl] > (min_coverage - coverage_delta))
-                if np.any(alternative_matches):
-                    # Get the scores of these matches
-                    LogVerbose("Found match with lower coverage but better score")
-                    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
-                mat1[max_i_trg, :] = np.nan
-                mat1[:, max_i_mdl] = np.nan
-                mat2[max_i_trg, :] = np.nan
-                mat2[:, max_i_mdl] = np.nan
-                coverage[max_i_trg, :] = -np.inf
-                coverage[:, max_i_mdl] = -np.inf
-
-                # Save
-                assignments.append((max_i_trg, max_i_mdl))
-
-                # Recompute min
-                min_mat1 = LigandScorer._nanmin_nowarn(mat1, coverage < min_coverage)
-            # Recompute min_coverage
-            min_coverage = np.max(coverage)
-        return assignments
-
-    @staticmethod
-    def _nanmin_nowarn(array, mask):
-        """Compute np.nanmin but ignore the RuntimeWarning."""
-        masked_array = np_ma.masked_array(array, mask=mask)
-        with warnings.catch_warnings():  # RuntimeWarning: All-NaN slice encountered
-            warnings.simplefilter("ignore")
-            min = np.nanmin(masked_array, )
-            if np_ma.is_masked(min):
-                return np.nan  # Everything was masked
-            else:
-                return min
-
-    @staticmethod
-    def _reverse_lddt(lddt):
-        """Reverse lDDT means turning it from a number between 0 and 1 to a
-        number between infinity and 0 (0 being better).
-
-        In practice, this is 1/lDDT. If lDDT is 0, the result is infinity.
-        """
-        with warnings.catch_warnings():  # RuntimeWarning: divide by zero
-            warnings.simplefilter("ignore")
-            return np.float64(1) / lddt
-
-    def _assign_ligands_rmsd(self):
-        """Assign (map) ligands between model and target.
-
-        Sets self._rmsd and self._rmsd_details.
-        """
-        mat2 = self._reverse_lddt(self.lddt_pli_matrix)
-
-        mat_tuple = self._assign_matrices(self.rmsd_matrix,
-                                          mat2,
-                                          self._rmsd_full_matrix,
-                                          "rmsd")
-        self._rmsd = mat_tuple[0]
-        self._rmsd_details = mat_tuple[1]
-        # Ignore unassigned ligands - they are dealt with in lddt_pli.
-        # So the following lines should stay commented out:
-        # self._unassigned_target_ligands = mat_tuple[2]
-        # self._unassigned_model_ligands = mat_tuple[3]
-
-    def _assign_matrices(self, mat1, mat2, data, main_key):
-        """
-        Perform the ligand assignment, ie find the mapping between model and
-        target ligands.
-
-        The algorithm starts by assigning the "best" mapping, and then discards
-        the target and model ligands (row, column) so that every model ligand
-        can be assigned to a single target ligand, and every target ligand
-        is only assigned to a single model ligand. Repeat until there is
-        nothing left to assign.
-
-        In case of a tie in values in `mat1`, it uses `mat2` to break the tie.
-
-        This algorithm doesn't guarantee a globally optimal assignment.
-
-        Both `mat1` and `mat2` should contain values between 0 and infinity,
-        with lower values representing better scores. Use the
-        :meth:`_reverse_lddt` method to convert lDDT values to such a score.
-
-        :param mat1: the main ligand assignment criteria (RMSD or lDDT-PLI)
-        :param mat2: the secondary ligand assignment criteria (lDDT-PLI or RMSD)
-        :param data: the data (either self._rmsd_full_matrix or self._lddt_pli_matrix)
-        :param main_key: the key of data (dictionnaries within `data`) to
-               assign into out_main.
-        :return: a tuple with 2 dictionaries of matrices containing the main
-                 data, and details, respectively.
-        """
-        assignments = self._find_ligand_assignment(mat1, mat2,
-                                                   self._assignment_match_coverage,
-                                                   self.coverage_delta)
-        out_main = {}
-        out_details = {}
-        assigned_trg = [False] * len(self.target_ligands)
-        assigned_mdl = [False] * len(self.model_ligands)
-        for assignment in assignments:
-            trg_idx, mdl_idx = assignment
-            assigned_mdl[mdl_idx] = True
-            assigned_trg[trg_idx] = True
-            mdl_lig = self.model_ligands[mdl_idx]
-            mdl_cname = mdl_lig.chain.name
-            mdl_resnum = mdl_lig.number
-            if mdl_cname not in out_main:
-                out_main[mdl_cname] = {}
-                out_details[mdl_cname] = {}
-            out_main[mdl_cname][mdl_resnum] = data[
-                trg_idx, mdl_idx][main_key]
-            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
-
-    def _assign_unassigned(self, assigned_trg, assigned_mdl,
-                           out_main, out_details, main_key):
-        unassigned_trg = {}
-        unassigned_mdl = {}
-
-        unassigned_trg_idx = [i for i, x in enumerate(assigned_trg) if not x]
-        unassigned_mdl_idx = [i for i, x in enumerate(assigned_mdl) if not x]
-
-        for mdl_idx in unassigned_mdl_idx:
-            mdl_lig = self.model_ligands[mdl_idx]
-            reason = self._find_unassigned_model_ligand_reason(mdl_lig, check=False)
-            mdl_cname = mdl_lig.chain.name
-            mdl_resnum = mdl_lig.number
-            if mdl_cname not in unassigned_mdl:
-                unassigned_mdl[mdl_cname] = {}
-            unassigned_mdl[mdl_cname][mdl_resnum] = reason
-            if self.unassigned:
-                for i, _ in enumerate(out_main):
-                    if mdl_cname not in out_main[i]:
-                        out_main[i][mdl_cname] = {}
-                        out_details[i][mdl_cname] = {}
-                    out_main[i][mdl_cname][mdl_resnum] = None
-                    out_details[i][mdl_cname][mdl_resnum] = {
-                        "unassigned": True,
-                        "reason_short": reason[0],
-                        "reason_long": reason[1],
-                        main_key[i]: None,
-                    }
-                    LogInfo("Model ligand %s is unassigned: %s" % (
-                        mdl_lig.qualified_name, reason[1]))
-
-        for trg_idx in unassigned_trg_idx:
-            trg_lig = self.target_ligands[trg_idx]
-            reason = self._find_unassigned_target_ligand_reason(trg_lig, check=False)
-            trg_cname = trg_lig.chain.name
-            trg_resnum = trg_lig.number
-            if trg_cname not in unassigned_trg:
-                unassigned_trg[trg_cname] = {}
-            unassigned_trg[trg_cname][trg_resnum] = reason
-            LogInfo("Target ligand %s is unassigned: %s" % (
-                trg_lig.qualified_name, reason[1]))
-
-        return unassigned_trg, unassigned_mdl
-
-
-    def _assign_matrix(self, mat, data1, main_key1, data2, main_key2):
-        """
-        Perform the ligand assignment, ie find the mapping between model and
-        target ligands, based on a single matrix
-
-        The algorithm starts by assigning the "best" mapping, and then discards
-        the target and model ligands (row, column) so that every model ligand
-        can be assigned to a single target ligand, and every target ligand
-        is only assigned to a single model ligand. Repeat until there is
-        nothing left to assign.
-
-        This algorithm doesn't guarantee a globally optimal assignment.
-
-        `mat` should contain values between 0 and infinity,
-        with lower values representing better scores. Use the
-        :meth:`_reverse_lddt` method to convert lDDT values to such a score.
-
-        :param mat: the ligand assignment criteria (RMSD or lDDT-PLI)
-        :param data1: the first data (either self._rmsd_full_matrix or self._lddt_pli_matrix)
-        :param main_key1: the first key of data (dictionnaries within `data`) to
-               assign into out_main.
-        :param data2: the second data (either self._rmsd_full_matrix or self._lddt_pli_matrix)
-        :param main_key2: the second key of data (dictionnaries within `data`) to
-               assign into out_main.
-        :return: a tuple with 4 dictionaries of matrices containing the main
-                 data1, details1, main data2 and details2, respectively.
-        """
-        assignments = self._find_ligand_assignment(mat,
-                                                   coverage=self._assignment_match_coverage,
-                                                   coverage_delta=self.coverage_delta)
-        out_main1 = {}
-        out_details1 = {}
-        out_main2 = {}
-        out_details2 = {}
-        assigned_trg = [False] * len(self.target_ligands)
-        assigned_mdl = [False] * len(self.model_ligands)
-        for assignment in assignments:
-            trg_idx, mdl_idx = assignment
-            assigned_mdl[mdl_idx] = True
-            assigned_trg[trg_idx] = True
-            mdl_lig = self.model_ligands[mdl_idx]
-            mdl_cname = mdl_lig.chain.name
-            mdl_resnum = mdl_lig.number
-            # Data 1
-            if mdl_cname not in out_main1:
-                out_main1[mdl_cname] = {}
-                out_details1[mdl_cname] = {}
-            out_main1[mdl_cname][mdl_resnum] = data1[
-                trg_idx, mdl_idx][main_key1]
-            out_details1[mdl_cname][mdl_resnum] = data1[
-                trg_idx, mdl_idx]
-            # Data2
-            if mdl_cname not in out_main2:
-                out_main2[mdl_cname] = {}
-                out_details2[mdl_cname] = {}
-            out_main2[mdl_cname][mdl_resnum] = data2[
-                trg_idx, mdl_idx][main_key2]
-            out_details2[mdl_cname][mdl_resnum] = data2[
-                trg_idx, mdl_idx]
-
-        unassigned_trg, unassigned_mdl = self._assign_unassigned(
-            assigned_trg, assigned_mdl,
-            [out_main1, out_main2], [out_details1, out_details2],
-            [main_key1, main_key2])
-
-        return out_main1, out_details1, out_main2, out_details2, \
-            unassigned_trg, unassigned_mdl
-
-    def _assign_ligands_lddt_pli(self):
-        """ Assign ligands based on lDDT-PLI.
-
-        Sets self._lddt_pli and self._lddt_pli_details.
-        """
-        mat1 = self._reverse_lddt(self.lddt_pli_matrix)
-
-        mat_tuple = self._assign_matrices(mat1,
-                                          self.rmsd_matrix,
-                                          self._lddt_pli_full_matrix,
-                                          "lddt_pli")
-        self._lddt_pli = mat_tuple[0]
-        self._lddt_pli_details = mat_tuple[1]
-        self._unassigned_target_ligands = mat_tuple[2]
-        self._unassigned_model_ligands = mat_tuple[3]
-
-    def _assign_ligands_rmsd_only(self):
-        """Assign (map) ligands between model and target based on RMSD only.
-
-        Sets self._rmsd, self._rmsd_details, self._lddt_pli and
-        self._lddt_pli_details.
-        """
-        mat_tuple = self._assign_matrix(self.rmsd_matrix,
-                                        self._rmsd_full_matrix,
-                                        "rmsd",
-                                        self._lddt_pli_full_matrix,
-                                        "lddt_pli")
-        self._rmsd = mat_tuple[0]
-        self._rmsd_details = mat_tuple[1]
-        self._lddt_pli = mat_tuple[2]
-        self._lddt_pli_details = mat_tuple[3]
-        self._unassigned_target_ligands = mat_tuple[4]
-        self._unassigned_model_ligands = mat_tuple[5]
-
-    @property
-    def rmsd_matrix(self):
-        """ Get the matrix of RMSD values.
-
-        Target ligands are in rows, model ligands in columns.
-
-        NaN values indicate that no RMSD could be computed (i.e. different
-        ligands).
-
-        :rtype: :class:`~numpy.ndarray`
-        """
-        if self._rmsd_full_matrix is None:
-            self._compute_scores()
-        if self._rmsd_matrix is None:
-            # convert
-            shape = self._rmsd_full_matrix.shape
-            self._rmsd_matrix = np.full(shape, np.nan)
-            for i, j in np.ndindex(shape):
-                if self._rmsd_full_matrix[i, j] is not None:
-                    self._rmsd_matrix[i, j] = self._rmsd_full_matrix[
-                        i, j]["rmsd"]
-        return self._rmsd_matrix
-
-    @property
-    def lddt_pli_matrix(self):
-        """ Get the matrix of lDDT-PLI values.
-
-        Target ligands are in rows, model ligands in columns.
-
-        NaN values indicate that no lDDT-PLI could be computed (i.e. different
-        ligands).
-
-        :rtype: :class:`~numpy.ndarray`
-        """
-        if self._lddt_pli_full_matrix is None:
-            self._compute_scores()
-        if self._lddt_pli_matrix is None:
-            # convert
-            shape = self._lddt_pli_full_matrix.shape
-            self._lddt_pli_matrix = np.full(shape, np.nan)
-            for i, j in np.ndindex(shape):
-                if self._lddt_pli_full_matrix[i, j] is not None:
-                    self._lddt_pli_matrix[i, j] = self._lddt_pli_full_matrix[
-                        i, j]["lddt_pli"]
-        return self._lddt_pli_matrix
-
-    @property
-    def coverage_matrix(self):
-        """ Get the matrix of model ligand atom coverage in the target.
-
-        Target ligands are in rows, model ligands in columns.
-
-        A value of 0 indicates that there was no isomorphism between the model
-        and target ligands. If `substructure_match=False`, only full match
-        isomorphisms are considered, and therefore only values of 1.0 and 0.0
-        are reported.
-
-        :rtype: :class:`~numpy.ndarray`
-        """
-        if self._assignment_match_coverage is None:
-            self._compute_scores()
-        return self._assignment_match_coverage
-
-    @property
-    def rmsd(self):
-        """Get a dictionary of RMSD score values, keyed by model ligand
-        (chain name, :class:`~ost.mol.ResNum`).
-
-        If the scoring object was instantiated with `unassigned=True`, some
-        scores may be `None`.
-
-        :rtype: :class:`dict`
-        """
-        if self._rmsd is None:
-            if self.rmsd_assignment:
-                self._assign_ligands_rmsd_only()
-            else:
-                self._assign_ligands_rmsd()
-        return self._rmsd
-
-    @property
-    def rmsd_details(self):
-        """Get a dictionary of RMSD score details (dictionaries), keyed by
-        model ligand (chain name, :class:`~ost.mol.ResNum`).
-
-        The value is a dictionary. For ligands that were assigned (mapped) to
-        the target, the dictionary contain the following information:
-
-        * `rmsd`: the RMSD score value.
-        * `lddt_lp`: the lDDT score of the ligand pocket (lDDT-LP).
-        * `bs_ref_res`: a list of residues (:class:`~ost.mol.ResidueHandle`)
-          that define the binding site in the reference.
-        * `bs_ref_res_mapped`: a list of residues
-          (:class:`~ost.mol.ResidueHandle`) in the reference binding site
-          that could be mapped to the model.
-        * `bs_mdl_res_mapped`: a list of residues
-          (:class:`~ost.mol.ResidueHandle`) in the model that were mapped to
-          the reference binding site. The residues are in the same order as
-          `bs_ref_res_mapped`.
-        * `bb_rmsd`: the RMSD of the binding site backbone after superposition
-        * `target_ligand`: residue handle of the target ligand.
-        * `model_ligand`: residue handle of the model ligand.
-        * `chain_mapping`: local chain mapping as a dictionary, with target
-          chain name as key and model chain name as value.
-        * `transform`: transformation to superpose the model onto the target.
-        * `substructure_match`: whether the score is the result of a partial
-          (substructure) match. A value of `True` indicates that the target
-          ligand covers only part of the model, while `False` indicates a
-          perfect match.
-        * `coverage`: the fraction of model atoms covered by the assigned
-          target ligand, in the interval (0, 1]. If `substructure_match`
-          is `False`, this will always be 1.
-        * `inconsistent_residues`: a list of tuples of mapped residues views
-          (:class:`~ost.mol.ResidueView`) with residue names that differ
-          between the reference and the model, respectively.
-          The list is empty if all residue names match, which is guaranteed
-          if `check_resnames=True`.
-          Note: more binding site mappings may be explored during scoring,
-          but only inconsistencies in the selected mapping are reported.
-        * `unassigned`: only if the scorer was instantiated with
-          `unassigned=True`: `False`
-
-        If the scoring object was instantiated with `unassigned=True`, in
-        addition the unassigned ligands will be reported with a score of `None`
-        and the following information:
-
-        * `unassigned`: `True`,
-        * `reason_short`: a short token of the reason, see
-          :attr:`unassigned_model_ligands` for details and meaning.
-        * `reason_long`: a human-readable text of the reason, see
-          :attr:`unassigned_model_ligands` for details and meaning.
-        * `rmsd`: `None`
-
-        :rtype: :class:`dict`
-        """
-        if self._rmsd_details is None:
-            if self.rmsd_assignment:
-                self._assign_ligands_rmsd_only()
-            else:
-                self._assign_ligands_rmsd()
-        return self._rmsd_details
-
-    @property
-    def lddt_pli(self):
-        """Get a dictionary of lDDT-PLI score values, keyed by model ligand
-        (chain name, :class:`~ost.mol.ResNum`).
-
-        If the scoring object was instantiated with `unassigned=True`, some
-        scores may be `None`.
-
-        :rtype: :class:`dict`
-        """
-        if self._lddt_pli is None:
-            if self.rmsd_assignment:
-                self._assign_ligands_rmsd_only()
-            else:
-                self._assign_ligands_lddt_pli()
-        return self._lddt_pli
-
-    @property
-    def lddt_pli_details(self):
-        """Get a dictionary of lDDT-PLI score details (dictionaries), keyed by
-        model ligand (chain name, :class:`~ost.mol.ResNum`).
-
-        Each sub-dictionary contains the following information:
-
-        * `lddt_pli`: the lDDT-PLI score value.
-        * `rmsd`: the RMSD score value corresponding to the lDDT-PLI
-          chain mapping and assignment. This may differ from the RMSD-based
-          assignment. Note that a different isomorphism than `lddt_pli` may
-          be used.
-        * `lddt_lp`: the lDDT score of the ligand pocket (lDDT-LP).
-        * `lddt_pli_n_contacts`: number of total contacts used in lDDT-PLI,
-          summed over all thresholds. Can be divided by 8 to obtain the number
-          of atomic contacts.
-        * `bs_ref_res`: a list of residues (:class:`~ost.mol.ResidueHandle`)
-          that define the binding site in the reference.
-        * `bs_ref_res_mapped`: a list of residues
-          (:class:`~ost.mol.ResidueHandle`) in the reference binding site
-          that could be mapped to the model.
-        * `bs_mdl_res_mapped`: a list of residues
-          (:class:`~ost.mol.ResidueHandle`) in the model that were mapped to
-          the reference binding site. The residues are in the same order as
-          `bs_ref_res_mapped`.
-        * `bb_rmsd`: the RMSD of the binding site backbone after superposition.
-          Note: not used for lDDT-PLI computation.
-        * `target_ligand`: residue handle of the target ligand.
-        * `model_ligand`: residue handle of the model ligand.
-        * `chain_mapping`: local chain mapping as a dictionary, with target
-          chain name as key and model chain name as value.
-        * `transform`: transformation to superpose the model onto the target
-          (for RMSD only).
-        * `substructure_match`: whether the score is the result of a partial
-          (substructure) match. A value of `True` indicates that the target
-          ligand covers only part of the model, while `False` indicates a
-          perfect match.
-        * `inconsistent_residues`: a list of tuples of mapped residues views
-          (:class:`~ost.mol.ResidueView`) with residue names that differ
-          between the reference and the model, respectively.
-          The list is empty if all residue names match, which is guaranteed
-          if `check_resnames=True`.
-          Note: more binding site mappings may be explored during scoring,
-          but only inconsistencies in the selected mapping are reported.
-        * `unassigned`: only if the scorer was instantiated with
-          `unassigned=True`: `False`
-
-        If the scoring object was instantiated with `unassigned=True`, in
-        addition the unmapped ligands will be reported with a score of `None`
-        and the following information:
-
-        * `unassigned`: `True`,
-        * `reason_short`: a short token of the reason, see
-          :attr:`unassigned_model_ligands` for details and meaning.
-        * `reason_long`: a human-readable text of the reason, see
-          :attr:`unassigned_model_ligands` for details and meaning.
-        * `lddt_pli`: `None`
-
-        :rtype: :class:`dict`
-        """
-        if self._lddt_pli_details is None:
-            if self.rmsd_assignment:
-                self._assign_ligands_rmsd_only()
-            else:
-                self._assign_ligands_lddt_pli()
-        return self._lddt_pli_details
-
-    @property
-    def unassigned_target_ligands(self):
-        """Get a dictionary of target ligands not assigned to any model ligand,
-        keyed by target ligand (chain name, :class:`~ost.mol.ResNum`).
-
-        The assignment for the lDDT-PLI score is used (and is controlled
-        by the `rmsd_assignment` argument).
-
-        Each item contains a string from a controlled dictionary
-        about the reason for the absence of assignment.
-        A human-readable description can be obtained from the
-        :attr:`unassigned_target_ligand_descriptions` property.
-
-        Currently, the following reasons are reported:
-
-        * `no_ligand`: there was no ligand in the model.
-        * `disconnected`: the ligand graph was disconnected.
-        * `binding_site`: no residues were in proximity of the ligand.
-        * `model_representation`: no representation of the reference binding
-          site was found in the model. (I.e. the binding site was not modeled.
-          Remember: the binding site is defined in the target structure,
-          the position of the model ligand itself is ignored at this point.)
-        * `identity`: the ligand was not found in the model (by graph
-          isomorphism). Check your ligand connectivity, and enable the
-          `substructure_match` option if the target ligand is incomplete.
-        * `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.
-
-        :rtype: :class:`dict`
-        """
-        if self._unassigned_target_ligand_short is None:
-            if self.rmsd_assignment:
-                self._assign_ligands_rmsd_only()
-            else:
-                self._assign_ligands_lddt_pli()
-            self._unassigned_target_ligand_short = {}
-            self._unassigned_target_ligand_descriptions = {}
-            for cname, res in self._unassigned_target_ligands.items():
-                self._unassigned_target_ligand_short[cname] = {}
-                for resnum, val in res.items():
-                    self._unassigned_target_ligand_short[cname][resnum] = val[0]
-                    self._unassigned_target_ligand_descriptions[val[0]] = val[1]
-        return self._unassigned_target_ligand_short
-
-    @property
-    def unassigned_target_ligand_descriptions(self):
-        """Get a human-readable description of why target ligands were
-        unassigned, as a dictionary keyed by the controlled dictionary
-        from :attr:`unassigned_target_ligands`.
-        """
-        if self._unassigned_target_ligand_descriptions is None:
-            _ = self.unassigned_target_ligands  # assigned there
-        return self._unassigned_target_ligand_descriptions
-
-    @property
-    def unassigned_model_ligands(self):
-        """Get a dictionary of model ligands not assigned to any target ligand,
-        keyed by model ligand (chain name, :class:`~ost.mol.ResNum`).
-
-        The assignment for the lDDT-PLI score is used (and is controlled
-        by the `rmsd_assignment` argument).
-
-        Each item contains a string from a controlled dictionary
-        about the reason for the absence of assignment.
-        A human-readable description can be obtained from the
-        :attr:`unassigned_model_ligand_descriptions` property.
-        Currently, the following reasons are reported:
-
-        * `no_ligand`: there was no ligand in the target.
-        * `disconnected`: the ligand graph is disconnected.
-        * `binding_site`: a potential assignment was found in the target, but
-          there were no polymer residues in proximity of the ligand in the
-          target.
-        * `model_representation`: a potential assignment was found in the target,
-          but no representation of the binding site was found in the model.
-          (I.e. the binding site was not modeled. Remember: the binding site
-          is defined in the target structure, the position of the model ligand
-          itself is ignored at this point.)
-        * `identity`: the ligand was not found in the target (by graph
-          isomorphism). Check your ligand connectivity, and enable the
-          `substructure_match` option if the target ligand is incomplete.
-        * `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.
-
-        :rtype: :class:`dict`
-        """
-        if self._unassigned_model_ligand_short is None:
-            if self.rmsd_assignment:
-                self._assign_ligands_rmsd_only()
-            else:
-                self._assign_ligands_lddt_pli()
-            self._unassigned_model_ligand_short = {}
-            self._unassigned_model_ligand_descriptions = {}
-            for cname, res in self._unassigned_model_ligands.items():
-                self._unassigned_model_ligand_short[cname] = {}
-                for resnum, val in res.items():
-                    self._unassigned_model_ligand_short[cname][resnum] = val[0]
-                    self._unassigned_model_ligand_descriptions[val[0]] = val[1]
-        return self._unassigned_model_ligand_short
-
-    @property
-    def unassigned_model_ligand_descriptions(self):
-        """Get a human-readable description of why model ligands were
-        unassigned, as a dictionary keyed by the controlled dictionary
-        from :attr:`unassigned_model_ligands`.
-        """
-        if self._unassigned_model_ligand_descriptions is None:
-            _ = self.unassigned_model_ligands  # assigned there
-        return self._unassigned_model_ligand_descriptions
-
-
-    def _set_custom_mapping(self, mapping):
-        """ sets self.__model_mapping with a full blown MappingResult object
-
-        :param mapping: mapping with trg chains as key and mdl ch as values
-        :type mapping: :class:`dict`
-        """
-        chain_mapper = self.chain_mapper
-        chem_mapping, chem_group_alns, mdl = \
-        chain_mapper.GetChemMapping(self.model)
-
-        # now that we have a chem mapping, lets do consistency checks
-        # - check whether chain names are unique and available in structures
-        # - check whether the mapped chains actually map to the same chem groups
-        if len(mapping) != len(set(mapping.keys())):
-            raise RuntimeError(f"Expect unique trg chain names in mapping. Got "
-                               f"{mapping.keys()}")
-        if len(mapping) != len(set(mapping.values())):
-            raise RuntimeError(f"Expect unique mdl chain names in mapping. Got "
-                               f"{mapping.values()}")
-
-        trg_chains = set([ch.GetName() for ch in chain_mapper.target.chains])
-        mdl_chains = set([ch.GetName() for ch in mdl.chains])
-        for k,v in mapping.items():
-            if k not in trg_chains:
-                raise RuntimeError(f"Target chain \"{k}\" is not available "
-                                   f"in target processed for chain mapping "
-                                   f"({trg_chains})")
-            if v not in mdl_chains:
-                raise RuntimeError(f"Model chain \"{v}\" is not available "
-                                   f"in model processed for chain mapping "
-                                   f"({mdl_chains})")
-
-        for trg_ch, mdl_ch in mapping.items():
-            trg_group_idx = None
-            mdl_group_idx = None
-            for idx, group in enumerate(chain_mapper.chem_groups):
-                if trg_ch in group:
-                    trg_group_idx = idx
-                    break
-            for idx, group in enumerate(chem_mapping):
-                if mdl_ch in group:
-                    mdl_group_idx = idx
-                    break
-            if trg_group_idx is None or mdl_group_idx is None:
-                raise RuntimeError("Could not establish a valid chem grouping "
-                                   "of chain names provided in custom mapping.")
-            
-            if trg_group_idx != mdl_group_idx:
-                raise RuntimeError(f"Chem group mismatch in custom mapping: "
-                                   f"target chain \"{trg_ch}\" groups with the "
-                                   f"following chemically equivalent target "
-                                   f"chains: "
-                                   f"{chain_mapper.chem_groups[trg_group_idx]} "
-                                   f"but model chain \"{mdl_ch}\" maps to the "
-                                   f"following target chains: "
-                                   f"{chain_mapper.chem_groups[mdl_group_idx]}")
-
-        pairs = set([(trg_ch, mdl_ch) for trg_ch, mdl_ch in mapping.items()])
-        ref_mdl_alns =  \
-        chain_mapping._GetRefMdlAlns(chain_mapper.chem_groups,
-                                     chain_mapper.chem_group_alignments,
-                                     chem_mapping,
-                                     chem_group_alns,
-                                     pairs = pairs)
-
-        # translate mapping format
-        final_mapping = list()
-        for ref_chains in chain_mapper.chem_groups:
-            mapped_mdl_chains = list()
-            for ref_ch in ref_chains:
-                if ref_ch in mapping:
-                    mapped_mdl_chains.append(mapping[ref_ch])
-                else:
-                    mapped_mdl_chains.append(None)
-            final_mapping.append(mapped_mdl_chains)
-
-        alns = dict()
-        for ref_group, mdl_group in zip(chain_mapper.chem_groups,
-                                        final_mapping):
-            for ref_ch, mdl_ch in zip(ref_group, mdl_group):
-                if ref_ch is not None and mdl_ch is not None:
-                    aln = ref_mdl_alns[(ref_ch, mdl_ch)]
-                    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
-
-        self.__model_mapping = chain_mapping.MappingResult(chain_mapper.target, mdl,
-                                                           chain_mapper.chem_groups,
-                                                           chem_mapping,
-                                                           final_mapping, alns)
-
-    def _find_unassigned_model_ligand_reason(self, ligand, assignment="lddt_pli", check=True):
-        # Is this a model ligand?
-        try:
-            ligand_idx = self.model_ligands.index(ligand)
-        except ValueError:
-            # Raise with a better error message
-            raise ValueError("Ligand %s is not in self.model_ligands" % ligand)
-
-        # Ensure we are unassigned
-        if check:
-            details = getattr(self, assignment + "_details")
-            if ligand.chain.name in details and ligand.number in details[ligand.chain.name]:
-                ligand_details = details[ligand.chain.name][ligand.number]
-                if not ("unassigned" in ligand_details and ligand_details["unassigned"]):
-                    raise RuntimeError("Ligand %s is mapped to %s" % (ligand, ligand_details["target_ligand"]))
-
-        # Were there any ligands in the target?
-        if len(self.target_ligands) == 0:
-            return ("no_ligand", "No ligand in the target")
-
-        # Is the ligand disconnected?
-        graph = _ResidueToGraph(ligand)
-        if not networkx.is_connected(graph):
-            return ("disconnected", "Ligand graph is disconnected")
-
-        # Do we have isomorphisms with the target?
-        for trg_lig_idx, assigned in enumerate(self._assignment_isomorphisms[:, ligand_idx]):
-            if np.isnan(assigned):
-                try:
-                    _ComputeSymmetries(
-                        self.model_ligands[ligand_idx],
-                        self.target_ligands[trg_lig_idx],
-                        substructure_match=self.substructure_match,
-                        by_atom_index=True,
-                        return_symmetries=False)
-                except (NoSymmetryError, DisconnectedGraphError):
-                    assigned = 0.
-                except TooManySymmetriesError:
-                    assigned = -1.
-                else:
-                    assigned = 1.
-                self._assignment_isomorphisms[trg_lig_idx,ligand_idx] = assigned
-            if assigned == 1.:
-                # Could have been assigned
-                # So what's up with this target ligand?
-                assignment_matrix = getattr(self, assignment + "_matrix")
-                all_nan = np.all(np.isnan(assignment_matrix[:, ligand_idx]))
-                if all_nan:
-                    # The assignment matrix is all nans so we have a problem
-                    # with the binding site or the representation
-                    trg_ligand = self.target_ligands[trg_lig_idx]
-                    return self._unassigned_target_ligands_reason[trg_ligand]
-                else:
-                    # Ligand was already assigned
-                    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:
-            iso = "subgraph isomorphism"
-        else:
-            iso = "full graph isomorphism"
-        return ("identity", "Ligand was not found in the target (by %s)" % iso)
-
-    def _find_unassigned_target_ligand_reason(self, ligand, assignment="lddt_pli", check=True):
-        # Is this a target ligand?
-        try:
-            ligand_idx = self.target_ligands.index(ligand)
-        except ValueError:
-            # Raise with a better error message
-            raise ValueError("Ligand %s is not in self.target_ligands" % ligand)
-
-        # Ensure we are unassigned
-        if check:
-            details = getattr(self, assignment + "_details")
-            for cname, chain_ligands in details.items():
-                for rnum, details in chain_ligands.items():
-                    if "unassigned" in details and details["unassigned"]:
-                        continue
-                    if details['target_ligand'] == ligand:
-                        raise RuntimeError("Ligand %s is mapped to %s.%s" % (
-                            ligand, cname, rnum))
-
-        # Were there any ligands in the model?
-        if len(self.model_ligands) == 0:
-            return ("no_ligand", "No ligand in the model")
-
-        # Is the ligand disconnected?
-        graph = _ResidueToGraph(ligand)
-        if not networkx.is_connected(graph):
-            return ("disconnected", "Ligand graph is disconnected")
-
-        # Is it because there was no valid binding site or no representation?
-        if ligand in self._unassigned_target_ligands_reason:
-            return self._unassigned_target_ligands_reason[ligand]
-        # Or because no symmetry?
-        for model_lig_idx, assigned in enumerate(
-                self._assignment_isomorphisms[ligand_idx, :]):
-            if np.isnan(assigned):
-                try:
-                    _ComputeSymmetries(
-                        self.model_ligands[model_lig_idx],
-                        self.target_ligands[ligand_idx],
-                        substructure_match=self.substructure_match,
-                        by_atom_index=True,
-                        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 == 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:
-            iso = "subgraph isomorphism"
-        else:
-            iso = "full graph isomorphism"
-        return ("identity", "Ligand was not found in the model (by %s)" % iso)
-
-
-def _ResidueToGraph(residue, by_atom_index=False):
-    """Return a NetworkX graph representation of the residue.
-
-    :param residue: the residue from which to derive the graph
-    :type residue: :class:`ost.mol.ResidueHandle` or
-                   :class:`ost.mol.ResidueView`
-    :param by_atom_index: Set this parameter to True if you need the nodes to
-                          be labeled by atom index (within the residue).
-                          Otherwise, if False, the nodes will be labeled by
-                          atom names.
-    :type by_atom_index: :class:`bool`
-    :rtype: :class:`~networkx.classes.graph.Graph`
-
-    Nodes are labeled with the Atom's uppercase :attr:`~ost.mol.AtomHandle.element`.
-    """
-    nxg = networkx.Graph()
-
-    for atom in residue.atoms:
-        nxg.add_node(atom.name, element=atom.element.upper())
-
-    # This will list all edges twice - once for every atom of the pair.
-    # But as of NetworkX 3.0 adding the same edge twice has no effect, so we're good.
-    nxg.add_edges_from([(
-        b.first.name,
-        b.second.name) for a in residue.atoms for b in a.GetBondList()])
-
-    if by_atom_index:
-        nxg = networkx.relabel_nodes(nxg,
-                                     {a: b for a, b in zip(
-                                         [a.name for a in residue.atoms],
-                                         range(len(residue.atoms)))},
-                                     True)
-    return nxg
-
-
-def SCRMSD(model_ligand, target_ligand, transformation=geom.Mat4(),
-           substructure_match=False, max_symmetries=1e6):
-    """Calculate symmetry-corrected RMSD.
-
-    Binding site superposition must be computed separately and passed as
-    `transformation`.
-
-    :param model_ligand: The model ligand
-    :type model_ligand: :class:`ost.mol.ResidueHandle` or
-                        :class:`ost.mol.ResidueView`
-    :param target_ligand: The target ligand
-    :type target_ligand: :class:`ost.mol.ResidueHandle` or
-                         :class:`ost.mol.ResidueView`
-    :param transformation: Optional transformation to apply on each atom
-                           position of model_ligand.
-    :type transformation: :class:`ost.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:`TooManySymmetriesError` when more than `max_symmetries`
-             isomorphisms are found.
-    """
-
-    symmetries = _ComputeSymmetries(model_ligand, target_ligand,
-                                    substructure_match=substructure_match,
-                                    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):
-        # Prepare Entities for RMSD
-        trg_lig_rmsd_ent = mol.CreateEntity()
-        trg_lig_rmsd_editor = trg_lig_rmsd_ent.EditXCS()
-        trg_lig_rmsd_chain = trg_lig_rmsd_editor.InsertChain("_")
-        trg_lig_rmsd_res = trg_lig_rmsd_editor.AppendResidue(trg_lig_rmsd_chain, "LIG")
-
-        mdl_lig_rmsd_ent = mol.CreateEntity()
-        mdl_lig_rmsd_editor = mdl_lig_rmsd_ent.EditXCS()
-        mdl_lig_rmsd_chain = mdl_lig_rmsd_editor.InsertChain("_")
-        mdl_lig_rmsd_res = mdl_lig_rmsd_editor.AppendResidue(mdl_lig_rmsd_chain, "LIG")
-
-        for mdl_anum, trg_anum in zip(mdl_sym, trg_sym):
-            # Rename model atoms according to symmetry
-            trg_atom = target_ligand.atoms[trg_anum]
-            mdl_atom = model_ligand.atoms[mdl_anum]
-            # Add atoms in the correct order to the RMSD entities
-            trg_lig_rmsd_editor.InsertAtom(trg_lig_rmsd_res, trg_atom.name, trg_atom.pos)
-            mdl_lig_rmsd_editor.InsertAtom(mdl_lig_rmsd_res, mdl_atom.name, mdl_atom.pos)
-
-        trg_lig_rmsd_editor.UpdateICS()
-        mdl_lig_rmsd_editor.UpdateICS()
-
-        rmsd = mol.alg.CalculateRMSD(mdl_lig_rmsd_ent.CreateFullView(),
-                                     trg_lig_rmsd_ent.CreateFullView(),
-                                     transformation)
-        if rmsd < best_rmsd:
-            best_rmsd = rmsd
-
-    return best_rmsd
-
-
-def _ComputeSymmetries(model_ligand, target_ligand, substructure_match=False,
-                       by_atom_index=False, return_symmetries=True,
-                       max_symmetries=1e6):
-    """Return a list of symmetries (isomorphisms) of the model onto the target
-    residues.
-
-    :param model_ligand: The model ligand
-    :type model_ligand: :class:`ost.mol.ResidueHandle` or
-                        :class:`ost.mol.ResidueView`
-    :param target_ligand: The target ligand
-    :type target_ligand: :class:`ost.mol.ResidueHandle` or
-                         :class:`ost.mol.ResidueView`
-    :param substructure_match: Set this to True to allow partial ligands
-                               in the reference.
-    :type substructure_match: :class:`bool`
-    :param by_atom_index: Set this parameter to True if you need the symmetries
-                          to refer to atom index (within the residue).
-                          Otherwise, if False, the symmetries refer to atom
-                          names.
-    :type by_atom_index: :class:`bool`
-    :type return_symmetries: If Truthy, return the mappings, otherwise simply
-                             return True if a mapping is found (and raise if
-                             no mapping is found). This is useful to quickly
-                             find out if a mapping exist without the expensive
-                             step to find all the mappings.
-    :type return_symmetries: :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`
-    :raises: :class:`NoSymmetryError` when no symmetry can be found;
-             :class:`TooManySymmetriesError` when more than `max_symmetries`
-             isomorphisms are found.
-
-    """
-
-    # Get the Graphs of the ligands
-    model_graph = _ResidueToGraph(model_ligand, by_atom_index=by_atom_index)
-    target_graph = _ResidueToGraph(target_ligand, by_atom_index=by_atom_index)
-
-    if not networkx.is_connected(model_graph):
-        raise DisconnectedGraphError("Disconnected graph for model ligand %s" % model_ligand)
-    if not networkx.is_connected(target_graph):
-        raise DisconnectedGraphError("Disconnected graph for target ligand %s" % target_ligand)
-
-    # Note the argument order (model, target) which differs from spyrmsd.
-    # This is because a subgraph of model is isomorphic to target - but not the opposite
-    # as we only consider partial ligands in the reference.
-    # Make sure to generate the symmetries correctly in the end
-    gm = networkx.algorithms.isomorphism.GraphMatcher(
-        model_graph, target_graph, node_match=lambda x, y:
-        x["element"] == y["element"])
-    if gm.is_isomorphic():
-        if not return_symmetries:
-            return True
-        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 = []
-        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)
-        LogDebug("Found %s subgraph isomorphisms (symmetries)" % len(symmetries))
-    elif gm.subgraph_is_isomorphic():
-        LogDebug("Found subgraph isomorphisms (symmetries), but"
-                 " ignoring because substructure_match=False")
-        raise NoSymmetryError("No symmetry between %s and %s" % (
-            str(model_ligand), str(target_ligand)))
-    else:
-        LogDebug("Found no isomorphic mappings (symmetries)")
-        raise NoSymmetryError("No symmetry between %s and %s" % (
-            str(model_ligand), str(target_ligand)))
-
-    return symmetries
-
-
-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 raised when the ligand graph is disconnected.
-    """
-    pass
-
-
-__all__ = ["LigandScorer", "SCRMSD", "NoSymmetryError", 
-           "TooManySymmetriesError", "DisconnectedGraphError"]
+from ost.mol.alg.ligand_scoring_base import *
+from ost.mol.alg.ligand_scoring_lddtpli import *
+from ost.mol.alg.ligand_scoring_scrmsd import *
diff --git a/modules/mol/alg/pymod/ligand_scoring_base.py b/modules/mol/alg/pymod/ligand_scoring_base.py
new file mode 100644
index 0000000000000000000000000000000000000000..7a38e4d3baf41fd2a14e9ab8f28b8c04661c6bbd
--- /dev/null
+++ b/modules/mol/alg/pymod/ligand_scoring_base.py
@@ -0,0 +1,1219 @@
+import numpy as np
+import networkx
+
+from ost import mol
+from ost import LogWarning, LogScript, LogVerbose, LogDebug
+from ost.mol.alg import chain_mapping
+
+class LigandScorer:
+    """ Scorer to compute various small molecule ligand (non polymer) scores.
+
+    .. note ::
+      Extra requirements:
+
+      - Python modules `numpy` and `networkx` must be available
+        (e.g. use ``pip install numpy networkx``)
+
+    :class:`LigandScorer` is an abstract base class dealing with all the setup,
+    data storage, enumerating ligand symmetries and target/model ligand
+    matching/assignment. But actual score computation is delegated to child
+    classes.
+
+    At the moment, two such classes are available:
+
+    * :class:`ost.mol.alg.ligand_scoring_lddtpli.LDDTPLIScorer`
+      that assesses the conservation of protein-ligand
+      contacts
+    * :class:`ost.mol.alg.ligand_scoring_scrmsd.SCRMSDScorer`
+      that computes a binding-site superposed, symmetry-corrected RMSD.
+
+    All versus all scores are available through the lazily computed
+    :attr:`score_matrix`. However, many things can go wrong... be it even
+    something as simple as two ligands not matching. Error states therefore
+    encode scoring issues. An Issue for a particular ligand is indicated by a
+    non-zero state in :attr:`model_ligand_states`/:attr:`target_ligand_states`.
+    This invalidates pairwise scores of such a ligand with all other ligands.
+    This and other issues in pairwise score computation are reported in
+    :attr:`state_matrix` which has the same size as :attr:`score_matrix`.
+    Only if the respective location is 0, a valid pairwise score can be
+    expected. The states and their meaning can be explored with code::
+
+      for state_code, (short_desc, desc) in scorer_obj.state_decoding.items():
+          print(state_code)
+          print(short_desc)
+          print(desc)
+
+    A common use case is to derive a one-to-one mapping between ligands in
+    the model and the target for which :class:`LigandScorer` provides an
+    automated assignment procedure.
+    By default, only exact matches between target and model ligands are
+    considered. This is a problem when the target only contains a subset
+    of the expected atoms (for instance if atoms are missing in an
+    experimental structure, which often happens in the PDB). With
+    `substructure_match=True`, complete model ligands can be scored against
+    partial target ligands. One problem with this approach is that it is
+    very easy to find good matches to small, irrelevant ligands like EDO, CO2
+    or GOL. The assignment algorithm therefore considers the coverage,
+    expressed as the fraction of atoms of the model ligand atoms covered in the
+    target. Higher coverage matches are prioritized, but a match with a better
+    score will be preferred if it falls within a window of `coverage_delta`
+    (by default 0.2) of a worse-scoring match. As a result, for instance,
+    with a delta of 0.2, a low-score match with coverage 0.96 would be
+    preferred over a high-score match with coverage 0.70.
+
+    Assumptions:
+
+    :class:`LigandScorer` generally assumes that the
+    :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). 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
+    scoring. :ref:`Molck <molck>` should be used with extra
+    care, as many of the options (such as `rm_non_std` or `map_nonstd_res`) can
+    cause ligands to be removed from the structure. If cleanup with Molck is
+    needed, ligands should be kept aside and passed separately. Non-ligand
+    residues should be valid compounds with atom names following the naming
+    conventions of the component dictionary. Non-standard residues are
+    acceptable, and if the model contains a standard residue at that position,
+    only atoms with matching names will be considered.
+
+    Unlike most of OpenStructure, this class does not assume that the ligands
+    (either in the model or the target) are part of the PDB component
+    dictionary. They may have arbitrary residue names. Residue names do not
+    have to match between the model and the target. Matching is based on
+    the calculation of isomorphisms which depend on the atom element name and
+    atom connectivity (bond order is ignored).
+    It is up to the caller to ensure that the connectivity of atoms is properly
+    set before passing any ligands to this class. Ligands with improper
+    connectivity will lead to bogus results.
+
+    Note, however, that atom names should be unique within a residue (ie two
+    distinct atoms cannot have the same atom name).
+
+    This only applies to the ligand. The rest of the model and target
+    structures (protein, nucleic acids) must still follow the usual rules and
+    contain only residues from the compound library.
+
+    Although it isn't a requirement, hydrogen atoms should be removed from the
+    structures. Here is an example code snippet that will perform a reasonable
+    cleanup. Keep in mind that this is most likely not going to work as
+    expected with entities loaded from PDB files, as the `is_ligand` flag is
+    probably not set properly.
+
+    Here is an example of how to use setup a scorer code::
+
+        from ost.mol.alg.ligand_scoring_scrmsd import SCRMSDScorer
+        from ost.mol.alg import Molck, MolckSettings
+
+        # Load data
+        # Structure model in PDB format, containing the receptor only
+        model = io.LoadPDB("path_to_model.pdb")
+        # Ligand model as SDF file
+        model_ligand = io.LoadEntity("path_to_ligand.sdf", format="sdf")
+        # Target loaded from mmCIF, containing the ligand
+        target = io.LoadMMCIF("path_to_target.cif")
+
+        # Cleanup a copy of the structures
+        cleaned_model = model.Copy()
+        cleaned_target = target.Copy()
+        molck_settings = MolckSettings(rm_unk_atoms=True,
+                                       rm_non_std=False,
+                                       rm_hyd_atoms=True,
+                                       rm_oxt_atoms=False,
+                                       rm_zero_occ_atoms=False,
+                                       colored=False,
+                                       map_nonstd_res=False,
+                                       assign_elem=True)
+        Molck(cleaned_model, conop.GetDefaultLib(), molck_settings)
+        Molck(cleaned_target, conop.GetDefaultLib(), molck_settings)
+
+        # Setup scorer object and compute lDDT-PLI
+        model_ligands = [model_ligand.Select("ele != H")]
+        sc = SCRMSDScorer(cleaned_model, cleaned_target, model_ligands)
+
+        # Perform assignment and read respective scores
+        for lig_pair in sc.assignment:
+            trg_lig = sc.target_ligands[lig_pair[0]]
+            mdl_lig = sc.model_ligands[lig_pair[1]]
+            score = sc.score_matrix[lig_pair[0], lig_pair[1]]
+            print(f"Score for {trg_lig} and {mdl_lig}: {score}")
+
+    :param model: Model structure - a deep copy is available as :attr:`model`.
+                  No additional processing (ie. Molck), checks,
+                  stereochemistry checks or sanitization is performed on the
+                  input. Hydrogen atoms are kept.
+    :type model: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+    :param target: Target structure - a deep copy is available as
+                   :attr:`target`. No additional processing (ie. Molck), checks
+                   or sanitization is performed on the input. Hydrogen atoms are
+                   kept.
+    :type target: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+    :param model_ligands: Model ligands, as a list of
+                          :class:`~ost.mol.ResidueHandle` belonging to the model
+                          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 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
+                           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
+                              chains in *model* and *target* can be computed
+                              based on residue numbers. This can be assumed in
+                              benchmarking setups such as CAMEO/CASP.
+    :type resnum_alignments: :class:`bool`
+    :param rename_ligand_chain: If a residue with the same chain name and
+                                residue number than an explicitly passed model
+                                or target ligand exits in the structure,
+                                and `rename_ligand_chain` is False, a
+                                RuntimeError will be raised. If
+                                `rename_ligand_chain` is True, the ligand will
+                                be moved to a new chain instead, and the move
+                                will be logged to the console with SCRIPT
+                                level.
+    :type rename_ligand_chain: :class:`bool`
+    :param substructure_match: Set this to True to allow incomplete (i.e.
+                               partially resolved) target ligands.
+    :type substructure_match: :class:`bool`
+    :param coverage_delta: the coverage delta for partial ligand assignment.
+    :type coverage_delta: :class:`float`
+    :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`
+    """
+
+    def __init__(self, model, target, model_ligands=None, target_ligands=None,
+                 resnum_alignments=False, rename_ligand_chain=False,
+                 substructure_match=False, coverage_delta=0.2,
+                 max_symmetries=1e5):
+
+        if isinstance(model, mol.EntityView):
+            self.model = mol.CreateEntityFromView(model, False)
+        elif isinstance(model, mol.EntityHandle):
+            self.model = model.Copy()
+        else:
+            raise RuntimeError("model must be of type EntityView/EntityHandle")
+
+        if isinstance(target, mol.EntityView):
+            self.target = mol.CreateEntityFromView(target, False)
+        elif isinstance(target, mol.EntityHandle):
+            self.target = target.Copy()
+        else:
+            raise RuntimeError("target must be of type EntityView/EntityHandle")
+
+        # Extract ligands from target
+        if target_ligands is None:
+            self.target_ligands = self._extract_ligands(self.target)
+        else:
+            self.target_ligands = self._prepare_ligands(self.target, target,
+                                                        target_ligands,
+                                                        rename_ligand_chain)
+        if len(self.target_ligands) == 0:
+            LogWarning("No ligands in the target")
+
+        # Extract ligands from model
+        if model_ligands is None:
+            self.model_ligands = self._extract_ligands(self.model)
+        else:
+            self.model_ligands = self._prepare_ligands(self.model, model,
+                                                       model_ligands,
+                                                       rename_ligand_chain)
+        if len(self.model_ligands) == 0:
+            LogWarning("No ligands in the model")
+            if len(self.target_ligands) == 0:
+                raise ValueError("No ligand in the model and in the target")
+
+        self.resnum_alignments = resnum_alignments
+        self.rename_ligand_chain = rename_ligand_chain
+        self.substructure_match = substructure_match
+        self.coverage_delta = coverage_delta
+        self.max_symmetries = max_symmetries
+
+        # lazily computed attributes
+        self.__chain_mapper = None
+
+        # keep track of states
+        # simple integers instead of enums - encoding available in
+        # self.state_decoding
+        self._state_matrix = None
+        self._model_ligand_states = None
+        self._target_ligand_states = None
+
+        # score matrices
+        self._score_matrix = None
+        self._coverage_matrix = None
+        self._aux_matrix = None
+
+        # assignment and derived data
+        self._assignment = None
+        self._score_dict = None
+        self._aux_dict = None
+
+        # human readable description of states - child class must extend with
+        # with child class specific states
+        # each state code comes with a tuple of two elements:
+        # 1) short description 2) human readable description
+        # The actual states are set in _compute_scores in :class:`LigandScorer`
+        # or _compute_score of the child class.
+        if self.substructure_match:
+            iso = "subgraph isomorphism"
+        else:
+            iso = "full graph isomorphism"
+
+        self.state_decoding = \
+        {0: ("OK", "OK"),
+         1: ("identity", f"Ligands could not be matched (by {iso})"),
+         2: ("symmetries", "Too many symmetries between ligand atoms were "
+             "found - increasing max_symmetries might help"),
+         3: ("no_iso", "No fully isomorphic match could be found - enabling "
+             "substructure_match might allow a match"),
+         4: ("disconnected", "Ligand graph is disconnected"),
+         5: ("stoichiometry", "Ligand was already assigned to another ligand "
+             "(different stoichiometry)"),
+         6: ("single_ligand_issue", "Cannot compute valid pairwise score as "
+             "either model or target ligand have non-zero state."),
+         9: ("unknown", "An unknown error occured in LigandScorer")}
+
+    @property
+    def state_matrix(self):
+        """ Encodes states of ligand pairs
+
+        Ligand pairs can be matched and a valid score can be expected if
+        respective location in this matrix is 0.
+        Target ligands are in rows, model ligands in columns. States are encoded
+        as integers <= 9. Larger numbers encode errors for child classes.
+        Use something like ``self.state_decoding[3]`` to get a decscription.       
+
+        :rtype: :class:`~numpy.ndarray`
+        """
+        if self._state_matrix is None:
+            self._compute_scores()
+        return self._state_matrix
+
+    @property
+    def model_ligand_states(self):
+        """ Encodes states of model ligands
+
+        Non-zero state in any of the model ligands invalidates the full
+        respective column in :attr:`~state_matrix`.
+
+        :rtype: :class:`~numpy.ndarray`
+        """
+        if self._model_ligand_states is None:
+            self._compute_scores()
+        return self._model_ligand_states
+
+    @property
+    def target_ligand_states(self):
+        """ Encodes states of target ligands
+
+        Non-zero state in any of the target ligands invalidates the full
+        respective row in :attr:`~state_matrix`.
+
+        :rtype: :class:`~numpy.ndarray`
+        """
+        if self._target_ligand_states is None:
+            self._compute_scores()
+        return self._target_ligand_states
+
+    @property
+    def score_matrix(self):
+        """ Get the matrix of scores.
+
+        Target ligands are in rows, model ligands in columns.
+
+        NaN values indicate that no value could be computed (i.e. different
+        ligands). In other words: values are only valid if the respective
+        location in :attr:`~state_matrix` is 0. 
+
+        :rtype: :class:`~numpy.ndarray`
+        """
+        if self._score_matrix is None:
+            self._compute_scores() 
+        return self._score_matrix
+
+    @property
+    def coverage_matrix(self):
+        """ Get the matrix of model ligand atom coverage in the target.
+
+        Target ligands are in rows, model ligands in columns.
+
+        NaN values indicate that no value could be computed (i.e. different
+        ligands). In other words: values are only valid if the respective
+        location in :attr:`~state_matrix` is 0. If `substructure_match=False`,
+        only full match isomorphisms are considered, and therefore only values
+        of 1.0 can be observed.
+
+        :rtype: :class:`~numpy.ndarray`
+        """
+        if self._coverage_matrix is None:
+            self._compute_scores()
+        return self._coverage_matrix
+
+    @property
+    def aux_matrix(self):
+        """ Get the matrix of scorer specific auxiliary data.
+
+        Target ligands are in rows, model ligands in columns.
+
+        Auxiliary data consists of arbitrary data dicts which allow a child
+        class to provide additional information for a scored ligand pair.
+        empty dictionaries indicate that the child class simply didn't return
+        anything or that no value could be computed (e.g. different ligands).
+        In other words: values are only valid if respective location in the
+        :attr:`~state_matrix` is 0.
+
+        :rtype: :class:`~numpy.ndarray`
+        """
+        if self._aux_matrix is None:
+            self._compute_scores()
+        return self._aux_matrix
+
+    @property
+    def assignment(self):
+        """ Ligand assignment based on computed scores
+
+        Implements a greedy algorithm to assign target and model ligands
+        with each other. Starts from each valid ligand pair as indicated
+        by a state of 0 in :attr:`state_matrix`. Each iteration first selects
+        high coverage pairs. Given max_coverage defined as the highest
+        coverage observed in the available pairs, all pairs with coverage
+        in [max_coverage-*coverage_delta*, max_coverage] are selected.
+        The best scoring pair among those is added to the assignment
+        and the whole process is repeated until there are no ligands to
+        assign anymore.
+
+        :rtype: :class:`list` of :class:`tuple` (trg_lig_idx, mdl_lig_idx)
+        """
+        if self._assignment is None:
+            self._assignment = list()
+            # Build working array that contains tuples for all mdl/trg ligand
+            # pairs with valid score as indicated by a state of 0:
+            # (score, coverage, trg_ligand_idx, mdl_ligand_idx)
+            tmp = list()
+            for trg_idx in range(self.score_matrix.shape[0]):
+                for mdl_idx in range(self.score_matrix.shape[1]):
+                    if self.state_matrix[trg_idx, mdl_idx] == 0:
+                        tmp.append((self.score_matrix[trg_idx, mdl_idx],
+                                    self.coverage_matrix[trg_idx, mdl_idx],
+                                    trg_idx, mdl_idx))
+
+            # sort by score, such that best scoring item is in front
+            if self._score_dir() == '+':
+                tmp.sort(reverse=True)
+            elif self._score_dir() == '-':
+                tmp.sort()
+            else:
+                raise RuntimeError("LigandScorer._score_dir must return one in "
+                                   "['+', '-']")
+
+            while len(tmp) > 0:
+                # select high coverage ligand pairs in working array
+                coverage_thresh = max([x[1] for x in tmp]) - self.coverage_delta
+                top_coverage = [x for x in tmp if x[1] >= coverage_thresh]
+
+                # working array is sorted by score => just pick first one
+                a = top_coverage[0][2] # selected trg_ligand_idx
+                b = top_coverage[0][3] # selected mdl_ligand_idx
+                self._assignment.append((a, b))
+
+                # kick out remaining pairs involving these ligands
+                tmp = [x for x in tmp if (x[2] != a and x[3] != b)]
+
+        return self._assignment
+
+    @property
+    def score(self):
+        """ Get a dictionary of score values, keyed by model ligand
+
+        Extract score with something like:
+        ``scorer.score[lig.GetChain().GetName()][lig.GetNumber()]``.
+        The returned scores are based on :attr:`~assignment`.
+
+        :rtype: :class:`dict`
+        """
+        if self._score_dict is None:
+            self._score_dict = dict()
+            for (trg_lig_idx, mdl_lig_idx) in self.assignment:
+                mdl_lig = self.model_ligands[mdl_lig_idx]
+                cname = mdl_lig.GetChain().GetName()
+                rnum = mdl_lig.GetNumber()
+                if cname not in self._score_dict:
+                    self._score_dict[cname] = dict()
+                score = self.score_matrix[trg_lig_idx, mdl_lig_idx]
+                self._score_dict[cname][rnum] = score
+        return self._score_dict
+
+    @property
+    def aux(self):
+        """ Get a dictionary of score details, keyed by model ligand
+ 
+        Extract dict with something like:
+        ``scorer.score[lig.GetChain().GetName()][lig.GetNumber()]``.
+        The returned info dicts are based on :attr:`~assignment`. The content is
+        documented in the respective child class.
+
+        :rtype: :class:`dict`
+        """
+        if self._aux_dict is None:
+            self._aux_dict = dict()
+            for (trg_lig_idx, mdl_lig_idx) in self.assignment:
+                mdl_lig = self.model_ligands[mdl_lig_idx]
+                cname = mdl_lig.GetChain().GetName()
+                rnum = mdl_lig.GetNumber()
+                if cname not in self._aux_dict:
+                    self._aux_dict[cname] = dict()
+                d = self.aux_matrix[trg_lig_idx, mdl_lig_idx]
+                self._aux_dict[cname][rnum] = d
+        return self._aux_dict
+
+    @property
+    def unassigned_target_ligands(self):
+        """ Get indices of target ligands which are not assigned 
+
+        :rtype: :class:`list` of :class:`int`
+        """
+        # compute on-the-fly, no need for caching
+        assigned = set([x[0] for x in self.assignment])
+        return [x for x in range(len(self.target_ligands)) if x not in assigned]
+
+    @property
+    def unassigned_model_ligands(self):
+        """ Get indices of model ligands which are not assigned 
+
+        :rtype: :class:`list` of :class:`int`
+        """
+        # compute on-the-fly, no need for caching
+        assigned = set([x[1] for x in self.assignment])
+        return [x for x in range(len(self.model_ligands)) if x not in assigned]
+
+    def get_target_ligand_state_report(self, trg_lig_idx):
+        """ Get summary of states observed with respect to all model ligands
+
+        Mainly for debug purposes 
+
+        :param trg_lig_idx: Index of target ligand for which report should be
+                            generated
+        :type trg_lig_idx: :class:`int`
+        """
+        return self._get_report(self.target_ligand_states[trg_lig_idx],
+                                self.state_matrix[trg_lig_idx,:])
+
+    def get_model_ligand_state_report(self, mdl_lig_idx):
+        """ Get summary of states observed with respect to all target ligands
+
+        Mainly for debug purposes 
+
+        :param mdl_lig_idx: Index of model ligand for which report should be
+                            generated
+        :type mdl_lig_idx: :class:`int`
+        """
+        return self._get_report(self.model_ligand_states[mdl_lig_idx],
+                                self.state_matrix[:, mdl_lig_idx])
+
+    def _get_report(self, ligand_state, pair_states):
+        """ Helper
+        """
+        pair_report = list()
+        for s in np.unique(pair_states):
+            desc = self.state_decoding[s]
+            indices = np.flatnonzero(pair_states == s).tolist()
+            pair_report.append({"state": s,
+                                "short desc": desc[0],
+                                "desc": desc[1],
+                                "indices": indices})
+
+        desc = self.state_decoding[ligand_state]
+        ligand_report = {"state": ligand_state,
+                         "short desc": desc[0],
+                         "desc": desc[1]}
+
+        return (ligand_report, pair_report)
+
+    def guess_target_ligand_unassigned_reason(self, trg_lig_idx):
+        """ Makes an educated guess why target ligand is not assigned
+
+        This either returns actual error states or custom states that are
+        derived from them.
+
+        :param trg_lig_idx: Index of target ligand
+        :type trg_lig_idx: :class:`int`
+        :returns: :class:`tuple` with two elements: 1) keyword 2) human readable
+                  sentence describing the issue, (\"unknown\",\"unknown\") if
+                  nothing obvious can be found.
+        :raises: :class:`RuntimeError` if specified target ligand is assigned
+        """
+        if trg_lig_idx not in self.unassigned_target_ligands:
+            raise RuntimeError("Specified target ligand is not unassigned")
+
+        # hardcoded tuple if there is simply nothing we can assign it to
+        if len(self.model_ligands) == 0:
+            return ("no_ligand", "No ligand in the model")
+
+        # if something with the ligand itself is wrong, we can be pretty sure
+        # thats why the ligand is unassigned
+        if self.target_ligand_states[trg_lig_idx] != 0:
+            return self.state_decoding[self.target_ligand_states[trg_lig_idx]]
+
+        # The next best guess comes from looking at pair states
+        tmp = np.unique(self.state_matrix[trg_lig_idx,:])
+
+        # In case of any 0, it could have been assigned so it's probably 
+        # just not selected due to different stoichiometry - this is no
+        # defined state, we just return a hardcoded tuple in this case
+        if 0 in tmp:
+            return ("stoichiometry",
+                    "Ligand was already assigned to an other "
+                    "model ligand (different stoichiometry)")
+
+        # maybe its a symmetry issue?
+        if 2 in tmp:
+            return self.state_decoding[2]
+
+        # if the state is 6 (single_ligand_issue), there is an issue with its
+        # target counterpart.
+        if 6 in tmp:
+            mdl_idx = np.where(self.state_matrix[trg_lig_idx,:]==6)[0]
+            # we're reporting everything except disconnected error...
+            # don't ask...
+            for i in mdl_idx:
+                if self.model_ligand_states[i] == 0:
+                    raise RuntimeError("This should never happen")
+                if self.model_ligand_states[i] != 4:
+                    return self.state_decoding[self.model_ligand_states[i]]
+
+        # get rid of remaining single ligand issues (only disconnected error)
+        if 6 in tmp and len(tmp) > 1:
+            tmp = tmp[tmp!=6]
+
+        # prefer everything over identity state
+        if 1 in tmp and len(tmp) > 1:
+            tmp = tmp[tmp!=1]
+
+        # just return whatever is left
+        return self.state_decoding[tmp[0]]
+
+
+    def guess_model_ligand_unassigned_reason(self, mdl_lig_idx):
+        """ Makes an educated guess why model ligand is not assigned
+
+        This either returns actual error states or custom states that are
+        derived from them.
+
+        :param mdl_lig_idx: Index of model ligand
+        :type mdl_lig_idx: :class:`int`
+        :returns: :class:`tuple` with two elements: 1) keyword 2) human readable
+                  sentence describing the issue, (\"unknown\",\"unknown\") if
+                  nothing obvious can be found.
+        :raises: :class:`RuntimeError` if specified model ligand is assigned
+        """
+        if mdl_lig_idx not in self.unassigned_model_ligands:
+            raise RuntimeError("Specified model ligand is not unassigned")
+
+        # hardcoded tuple if there is simply nothing we can assign it to
+        if len(self.target_ligands) == 0:
+            return ("no_ligand", "No ligand in the target")
+
+        # if something with the ligand itself is wrong, we can be pretty sure
+        # thats why the ligand is unassigned
+        if self.model_ligand_states[mdl_lig_idx] != 0:
+            return self.state_decoding[self.model_ligand_states[mdl_lig_idx]]
+
+        # The next best guess comes from looking at pair states
+        tmp = np.unique(self.state_matrix[:,mdl_lig_idx])
+
+        # In case of any 0, it could have been assigned so it's probably 
+        # just not selected due to different stoichiometry - this is no
+        # defined state, we just return a hardcoded tuple in this case
+        if 0 in tmp:
+            return ("stoichiometry",
+                    "Ligand was already assigned to an other "
+                    "model ligand (different stoichiometry)")
+
+        # maybe its a symmetry issue?
+        if 2 in tmp:
+            return self.state_decoding[2]
+
+        # if the state is 6 (single_ligand_issue), there is an issue with its
+        # target counterpart.
+        if 6 in tmp:
+            trg_idx = np.where(self.state_matrix[:,mdl_lig_idx]==6)[0]
+            # we're reporting everything except disconnected error...
+            # don't ask...
+            for i in trg_idx:
+                if self.target_ligand_states[i] == 0:
+                    raise RuntimeError("This should never happen")
+                if self.target_ligand_states[i] != 4:
+                    return self.state_decoding[self.target_ligand_states[i]]
+
+        # get rid of remaining single ligand issues (only disconnected error)
+        if 6 in tmp and len(tmp) > 1:
+            tmp = tmp[tmp!=6]
+
+        # prefer everything over identity state
+        if 1 in tmp and len(tmp) > 1:
+            tmp = tmp[tmp!=1]
+
+        # just return whatever is left
+        return self.state_decoding[tmp[0]]
+
+    @property
+    def unassigned_model_ligands_reasons(self):
+        return_dict = dict()
+        for i in self.unassigned_model_ligands:
+            lig = self.model_ligands[i]
+            cname = lig.GetChain().GetName()
+            rnum = lig.GetNumber()
+            if cname not in return_dict:
+                return_dict[cname] = dict()
+            return_dict[cname][rnum] = \
+            self.guess_model_ligand_unassigned_reason(i)[0]
+        return return_dict
+    
+    @property
+    def unassigned_target_ligands_reasons(self):
+        return_dict = dict()
+        for i in self.unassigned_target_ligands:
+            lig = self.target_ligands[i]
+            cname = lig.GetChain().GetName()
+            rnum = lig.GetNumber()
+            if cname not in return_dict:
+                return_dict[cname] = dict()
+            return_dict[cname][rnum] = \
+            self.guess_target_ligand_unassigned_reason(i)[0]
+        return return_dict
+
+    @property
+    def _chain_mapper(self):
+        """ Chain mapper object for the given :attr:`target`.
+
+        Can be used by child classes if needed, constructed with
+        *resnum_alignments* flag
+
+        :type: :class:`ost.mol.alg.chain_mapping.ChainMapper`
+        """
+        if self.__chain_mapper is None:
+            self.__chain_mapper = \
+            chain_mapping.ChainMapper(self.target,
+                                      n_max_naive=1e9,
+                                      resnum_alignments=self.resnum_alignments)
+        return self.__chain_mapper
+
+    @staticmethod
+    def _extract_ligands(entity):
+        """Extract ligands from entity. Return a list of residues.
+
+        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).
+
+        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`
+        :rtype: :class:`list` of :class:`~ost.mol.ResidueHandle`
+
+        """
+        extracted_ligands = []
+        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
+    def _prepare_ligands(new_entity, old_entity, ligands, rename_chain):
+        """Prepare the ligands given into a list of ResidueHandles which are
+        part of the copied entity, suitable for the model_ligands and
+        target_ligands properties.
+
+        This function takes a list of ligands as (Entity|Residue)(Handle|View).
+        Entities can contain multiple ligands, which will be considered as
+        separate ligands.
+
+        Ligands which are part of the entity are simply fetched in the new
+        copied entity. Otherwise, they are copied over to the copied entity.
+        """
+        extracted_ligands = []
+
+        next_chain_num = 1
+        new_editor = None
+
+        def _copy_residue(residue, rename_chain):
+            """ Copy the residue into the new chain.
+            Return the new residue handle."""
+            nonlocal next_chain_num, new_editor
+
+            # Instantiate the editor
+            if new_editor is None:
+                new_editor = new_entity.EditXCS()
+
+            new_chain = new_entity.FindChain(residue.chain.name)
+            if not new_chain.IsValid():
+                new_chain = new_editor.InsertChain(residue.chain.name)
+                new_editor.SetChainType(new_chain,
+                                        mol.ChainType.CHAINTYPE_NON_POLY)
+            else:
+                # Does a residue with the same name already exist?
+                already_exists = new_chain.FindResidue(residue.number).IsValid()
+                if already_exists:
+                    if rename_chain:
+                        chain_ext = 2  # Extend the chain name by this
+                        while True:
+                            new_chain_name = \
+                            residue.chain.name + "_" + str(chain_ext)
+                            new_chain = new_entity.FindChain(new_chain_name)
+                            if new_chain.IsValid():
+                                chain_ext += 1
+                                continue
+                            else:
+                                new_chain = \
+                                new_editor.InsertChain(new_chain_name)
+                                break
+                        LogScript("Moved ligand residue %s to new chain %s" % (
+                            residue.qualified_name, new_chain.name))
+                    else:
+                        msg = \
+                        "A residue number %s already exists in chain %s" % (
+                            residue.number, residue.chain.name)
+                        raise RuntimeError(msg)
+
+            # Add the residue with its original residue number
+            new_res = new_editor.AppendResidue(new_chain, residue.name,
+                                               residue.number)
+            # Add atoms
+            for old_atom in residue.atoms:
+                new_editor.InsertAtom(new_res, old_atom.name, old_atom.pos, 
+                    element=old_atom.element, occupancy=old_atom.occupancy,
+                    b_factor=old_atom.b_factor, is_hetatm=old_atom.is_hetatom)
+            # Add bonds
+            for old_atom in residue.atoms:
+                for old_bond in old_atom.bonds:
+                    new_first = new_res.FindAtom(old_bond.first.name)
+                    new_second = new_res.FindAtom(old_bond.second.name)
+                    new_editor.Connect(new_first, new_second)
+            return new_res
+
+        def _process_ligand_residue(res, rename_chain):
+            """Copy or fetch the residue. Return the residue handle."""
+            new_res = None
+            if res.entity.handle == old_entity.handle:
+                # Residue is part of the old_entity handle.
+                # However, it may not be in the copied one, for instance it may
+                # have been a view We try to grab it first, otherwise we copy it
+                new_res = new_entity.FindResidue(res.chain.name, res.number)
+            if new_res and new_res.valid:
+                qname = res.handle.qualified_name
+                LogVerbose("Ligand residue %s already in entity" % qname)
+            else:
+                # Residue is not part of the entity, need to copy it first
+                new_res = _copy_residue(res, rename_chain)
+                qname = res.handle.qualified_name
+                LogVerbose("Copied ligand residue %s" % qname)
+            new_res.SetIsLigand(True)
+            return new_res
+
+        for ligand in ligands:
+            is_eh = isinstance(ligand, mol.EntityHandle)
+            is_ev = isinstance(ligand, mol.EntityView)
+            is_rh = isinstance(ligand, mol.ResidueHandle)
+            is_rv = isinstance(ligand, mol.ResidueView)
+            if is_eh or is_ev:
+                for residue in ligand.residues:
+                    new_residue = _process_ligand_residue(residue, rename_chain)
+                    extracted_ligands.append(new_residue)
+            elif is_rh or is_rv:
+                new_residue = _process_ligand_residue(ligand, rename_chain)
+                extracted_ligands.append(new_residue)
+            else:
+                raise RuntimeError("Ligands should be given as Entity or "
+                                   "Residue")
+
+        if new_editor is not None:
+            new_editor.UpdateICS()
+        return extracted_ligands
+
+    def _compute_scores(self):
+        """
+        Compute score for every possible target-model ligand pair and store the
+        result in internal matrices.
+        """
+        ##############################
+        # Create the result matrices #
+        ##############################
+        shape = (len(self.target_ligands), len(self.model_ligands))
+        self._score_matrix = np.full(shape, np.nan, dtype=np.float32)
+        self._coverage_matrix = np.full(shape, np.nan, dtype=np.float32)
+        self._state_matrix = np.full(shape, 0, dtype=np.int32)
+        self._model_ligand_states = np.zeros(len(self.model_ligands))
+        self._target_ligand_states = np.zeros(len(self.target_ligands))
+        self._aux_matrix = np.empty(shape, dtype=dict)
+
+        # precompute ligand graphs
+        target_graphs = \
+        [_ResidueToGraph(l, by_atom_index=True) for l in self.target_ligands]
+        model_graphs = \
+        [_ResidueToGraph(l, by_atom_index=True) for l in self.model_ligands]
+
+        for g_idx, g in enumerate(target_graphs):
+            if not networkx.is_connected(g):
+                self._target_ligand_states[g_idx] = 4
+                self._state_matrix[g_idx,:] = 6
+                msg = "Disconnected graph observed for target ligand "
+                msg += str(self.target_ligands[g_idx])
+                LogVerbose(msg)
+
+        for g_idx, g in enumerate(model_graphs):
+            if not networkx.is_connected(g):
+                self._model_ligand_states[g_idx] = 4
+                self._state_matrix[:,g_idx] = 6
+                msg = "Disconnected graph observed for model ligand "
+                msg += str(self.model_ligands[g_idx])
+                LogVerbose(msg)
+
+
+        for target_id, target_ligand in enumerate(self.target_ligands):
+            LogVerbose("Analyzing target ligand %s" % target_ligand)
+
+            if self._target_ligand_states[target_id] == 4:
+                # Disconnected graph - already updated states and reported
+                # to LogVerbose
+                continue 
+
+            for model_id, model_ligand in enumerate(self.model_ligands):
+                LogVerbose("Compare to model ligand %s" % model_ligand)
+
+                #########################################################
+                # Compute symmetries for given target/model ligand pair #
+                #########################################################
+
+                if self._model_ligand_states[model_id] == 4:
+                    # Disconnected graph - already updated states and reported
+                    # to LogVerbose
+                    continue 
+
+                try:
+                    symmetries = ComputeSymmetries(
+                        model_ligand, target_ligand,
+                        substructure_match=self.substructure_match,
+                        by_atom_index=True,
+                        max_symmetries=self.max_symmetries,
+                        model_graph = model_graphs[model_id],
+                        target_graph = target_graphs[target_id])
+                    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._state_matrix[target_id, model_id] = 1
+                    continue
+                except TooManySymmetriesError:
+                    # Ligands are too symmetrical - skip
+                    LogVerbose("Too many symmetries between %s and %s" % (
+                        str(model_ligand), str(target_ligand)))
+                    self._state_matrix[target_id, model_id] = 2
+                    continue
+                except NoIsomorphicSymmetryError:
+                    # Ligands are different - skip
+                    LogVerbose("No isomorphic symmetry between %s and %s" % (
+                        str(model_ligand), str(target_ligand)))
+                    self._state_matrix[target_id, model_id] = 3
+                    continue
+                except DisconnectedGraphError:
+                    # this should never happen as we guard against
+                    # DisconnectedGraphError when precomputing the graph
+                    LogVerbose("Disconnected graph observed for %s and %s" % (
+                        str(model_ligand), str(target_ligand)))
+                    # just set both ligand states to 4
+                    self._model_ligand_states[model_id] = 4
+                    self._model_ligand_states[target_id] = 4
+                    self._state_matrix[target_id, model_id] = 6
+                    continue
+
+                #####################################################
+                # Compute score by calling the child class _compute #
+                #####################################################
+                score, pair_state, target_ligand_state, model_ligand_state, aux\
+                 = self._compute(symmetries, target_ligand, model_ligand)
+
+                ############
+                # Finalize #
+                ############
+
+                # Ensure that returned states are associated with a
+                # description. This is a requirement when subclassing
+                # LigandScorer => state_decoding dict from base class must
+                # be modified in subclass constructor
+                if pair_state not in self.state_decoding or \
+                   target_ligand_state not in self.state_decoding or \
+                   model_ligand_state not in self.state_decoding:
+                    raise RuntimeError(f"Subclass returned state "
+                                       f"\"{state}\" for which no "
+                                       f"description is available. Point "
+                                       f"the developer of the used scorer "
+                                       f"to this error message.")
+
+                # if any of the ligand states is non-zero, this must be marked
+                # by the scorer subclass by specifying a specific pair state
+                if target_ligand_state != 0 and pair_state != 6:
+                    raise RuntimeError("Observed non-zero target-ligand "
+                                       "state which must trigger certain "
+                                       "pair state. Point the developer of "
+                                       "the used scorer to this error message")
+
+                if model_ligand_state != 0 and pair_state != 6:
+                    raise RuntimeError("Observed non-zero model-ligand "
+                                       "state which must trigger certain "
+                                       "pair state. Point the developer of "
+                                       "the used scorer to this error message")
+
+                self._state_matrix[target_id, model_id] = pair_state
+                self._target_ligand_states[target_id] = target_ligand_state
+                self._model_ligand_states[model_id] = model_ligand_state
+                if pair_state == 0:
+                    if score is None or np.isnan(score):
+                        raise RuntimeError("LigandScorer returned invalid "
+                                           "score despite 0 error state")
+                    # it's a valid score!
+                    self._score_matrix[target_id, model_id] = score
+                    cvg = len(symmetries[0][0]) / len(model_ligand.atoms)
+                    self._coverage_matrix[target_id, model_id] = cvg
+                    self._aux_matrix[target_id, model_id] = aux
+
+    def _compute(self, symmetries, target_ligand, model_ligand):
+        """ Compute score for specified ligand pair - defined by child class
+
+        Raises :class:`NotImplementedError` if not implemented by child class.
+
+        :param symmetries: Defines symmetries between *target_ligand* and
+                           *model_ligand*. Return value of
+                           :func:`ComputeSymmetries`
+        :type symmetries: :class:`list` of :class:`tuple` with two elements
+                          each: 1) :class:`list` of atom indices in
+                          *target_ligand* 2) :class:`list` of respective atom
+                          indices in *model_ligand*
+        :param target_ligand: The target ligand
+        :type target_ligand: :class:`ost.mol.ResidueHandle` or
+                             :class:`ost.mol.ResidueView`
+        :param model_ligand: The model ligand
+        :type model_ligand: :class:`ost.mol.ResidueHandle` or
+                            :class:`ost.mol.ResidueView`
+
+        :returns: A :class:`tuple` with three elements: 1) a score
+                  (:class:`float`) 2) state (:class:`int`).
+                  3) auxiliary data for this ligand pair (:class:`dict`).
+                  If state is 0, the score and auxiliary data will be
+                  added to :attr:`~score_matrix` and :attr:`~aux_matrix` as well
+                  as the respective value in :attr:`~coverage_matrix`.
+                  Returned score must be valid in this case (not None/NaN).
+                  Child specific non-zero states must be >= 10.
+        """
+        raise NotImplementedError("_compute must be implemented by child "
+                                  "class")
+
+    def _score_dir(self):
+        """ Return direction of score - defined by child class
+
+        Relevant for ligand assignment. Must return a string in ['+', '-'].
+        '+' for ascending scores, i.e. higher is better (lddt etc.)
+        '-' for descending scores, i.e. lower is better (rmsd etc.)
+        """
+        raise NotImplementedError("_score_dir must be implemented by child "
+                                  "class")
+
+
+def _ResidueToGraph(residue, by_atom_index=False):
+    """Return a NetworkX graph representation of the residue.
+
+    :param residue: the residue from which to derive the graph
+    :type residue: :class:`ost.mol.ResidueHandle` or
+                   :class:`ost.mol.ResidueView`
+    :param by_atom_index: Set this parameter to True if you need the nodes to
+                          be labeled by atom index (within the residue).
+                          Otherwise, if False, the nodes will be labeled by
+                          atom names.
+    :type by_atom_index: :class:`bool`
+    :rtype: :class:`~networkx.classes.graph.Graph`
+
+    Nodes are labeled with the Atom's uppercase
+    :attr:`~ost.mol.AtomHandle.element`.
+    """
+    nxg = networkx.Graph()
+
+    for atom in residue.atoms:
+        nxg.add_node(atom.name, element=atom.element.upper())
+
+    # This will list all edges twice - once for every atom of the pair.
+    # But as of NetworkX 3.0 adding the same edge twice has no effect,
+    # so we're good.
+    nxg.add_edges_from([(
+        b.first.name,
+        b.second.name) for a in residue.atoms for b in a.GetBondList()])
+
+    if by_atom_index:
+        nxg = networkx.relabel_nodes(nxg,
+                                     {a: b for a, b in zip(
+                                         [a.name for a in residue.atoms],
+                                         range(len(residue.atoms)))},
+                                     True)
+    return nxg
+
+def ComputeSymmetries(model_ligand, target_ligand, substructure_match=False,
+                      by_atom_index=False, return_symmetries=True,
+                      max_symmetries=1e6, model_graph = None,
+                      target_graph = None):
+    """Return a list of symmetries (isomorphisms) of the model onto the target
+    residues.
+
+    :param model_ligand: The model ligand
+    :type model_ligand: :class:`ost.mol.ResidueHandle` or
+                        :class:`ost.mol.ResidueView`
+    :param target_ligand: The target ligand
+    :type target_ligand: :class:`ost.mol.ResidueHandle` or
+                         :class:`ost.mol.ResidueView`
+    :param substructure_match: Set this to True to allow partial ligands
+                               in the reference.
+    :type substructure_match: :class:`bool`
+    :param by_atom_index: Set this parameter to True if you need the symmetries
+                          to refer to atom index (within the residue).
+                          Otherwise, if False, the symmetries refer to atom
+                          names.
+    :type by_atom_index: :class:`bool`
+    :type return_symmetries: If Truthy, return the mappings, otherwise simply
+                             return True if a mapping is found (and raise if
+                             no mapping is found). This is useful to quickly
+                             find out if a mapping exist without the expensive
+                             step to find all the mappings.
+    :type return_symmetries: :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`
+    :raises: :class:`NoSymmetryError` when no symmetry can be found;
+             :class:`NoIsomorphicSymmetryError` in case of isomorphic
+             subgraph but *substructure_match* is False;
+             :class:`TooManySymmetriesError` when more than `max_symmetries`
+             isomorphisms are found; :class:`DisconnectedGraphError` if
+             graph for *model_ligand*/*target_ligand* is disconnected.
+    """
+
+    # Get the Graphs of the ligands
+    if model_graph is None:
+        model_graph = _ResidueToGraph(model_ligand,
+                                      by_atom_index=by_atom_index)
+
+    if not networkx.is_connected(model_graph):
+        msg = "Disconnected graph for model ligand %s" % model_ligand
+        raise DisconnectedGraphError(msg)
+
+
+    if target_graph is None:
+        target_graph = _ResidueToGraph(target_ligand,
+                                       by_atom_index=by_atom_index)
+
+    if not networkx.is_connected(target_graph):
+        msg = "Disconnected graph for target ligand %s" % target_ligand
+        raise DisconnectedGraphError(msg)
+
+    # Note the argument order (model, target) which differs from spyrmsd.
+    # This is because a subgraph of model is isomorphic to target - but not the
+    # opposite as we only consider partial ligands in the reference.
+    # Make sure to generate the symmetries correctly in the end
+    gm = networkx.algorithms.isomorphism.GraphMatcher(
+        model_graph, target_graph, node_match=lambda x, y:
+        x["element"] == y["element"])
+    if gm.is_isomorphic():
+        if not return_symmetries:
+            return True
+        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 = []
+        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)
+        n_sym = len(symmetries)
+        LogDebug("Found %s subgraph isomorphisms (symmetries)" % n_sym)
+    elif gm.subgraph_is_isomorphic():
+        LogDebug("Found subgraph isomorphisms (symmetries), but"
+                 " ignoring because substructure_match=False")
+        raise NoIsomorphicSymmetryError("No symmetry between %s and %s" % (
+            str(model_ligand), str(target_ligand)))
+    else:
+        LogDebug("Found no isomorphic mappings (symmetries)")
+        raise NoSymmetryError("No symmetry between %s and %s" % (
+            str(model_ligand), str(target_ligand)))
+
+    return symmetries
+
+class NoSymmetryError(ValueError):
+    """ Exception raised when no symmetry can be found.
+    """
+    pass
+
+class NoIsomorphicSymmetryError(ValueError):
+    """ Exception raised when no isomorphic symmetry can be found
+
+    There would be isomorphic subgraphs for which symmetries can
+    be found, but substructure_match is disabled
+    """
+    pass
+
+class TooManySymmetriesError(ValueError):
+    """ Exception raised when too many symmetries are found.
+    """
+    pass
+
+class DisconnectedGraphError(Exception):
+    """ Exception raised when the ligand graph is disconnected.
+    """
+    pass
+
+# specify public interface
+__all__ = ('LigandScorer', 'ComputeSymmetries', 'NoSymmetryError',
+           'NoIsomorphicSymmetryError', 'TooManySymmetriesError',
+           'DisconnectedGraphError')
diff --git a/modules/mol/alg/pymod/ligand_scoring_lddtpli.py b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
new file mode 100644
index 0000000000000000000000000000000000000000..5710e3efd07d91da727424a59f050e4f39c18ba9
--- /dev/null
+++ b/modules/mol/alg/pymod/ligand_scoring_lddtpli.py
@@ -0,0 +1,945 @@
+import numpy as np
+
+from ost import LogWarning
+from ost import geom
+from ost import mol
+from ost import seq
+
+from ost.mol.alg import lddt
+from ost.mol.alg import chain_mapping
+from ost.mol.alg import ligand_scoring_base
+
+class LDDTPLIScorer(ligand_scoring_base.LigandScorer):
+    """ :class:`LigandScorer` implementing lDDT-PLI.
+
+    lDDT-PLI is an lDDT score considering contacts between ligand and
+    receptor. Where receptor consists of protein and nucleic acid chains that
+    pass the criteria for :class:`chain mapping <ost.mol.alg.chain_mapping>`.
+    This means ignoring other ligands, waters, short polymers as well as any
+    incorrectly connected chains that may be in proximity.
+
+    :class:`LDDTPLIScorer` computes a score for a specific pair of target/model
+    ligands. Given a target/model ligand pair, all possible mappings of
+    model chains onto their chemically equivalent target chains are enumerated.
+    For each of these enumerations, all possible symmetries, i.e. atom-atom
+    assignments of the ligand as given by :class:`LigandScorer`, are evaluated
+    and an lDDT-PLI score is computed. The best possible lDDT-PLI score is
+    returned.
+
+    By default, classic lDDT is computed. That means, contacts within
+    *lddt_pli_radius* are identified in the target and checked if they're
+    conserved in the model. Added contacts are not penalized. That means if
+    the ligand is nicely placed in the correct pocket, but that pocket now
+    suddenly interacts with MORE residues in the model, you still get a high
+    score. You can penalize for these added contacts with the
+    *add_mdl_contacts* flag. This additionally considers contacts within
+    *lddt_pli_radius* in the model but only if the involved atoms can
+    be mapped to the target. This is a requirement to 1) extract the respective
+    reference distance from the target 2) avoid usage of contacts for which
+    we have no experimental evidence. One special case are
+    contacts from chains that are NOT mapped to the target binding site. It is
+    very well possible that we have experimental evidence for this chain though
+    its just too far away from the target binding site.
+    We therefore try to map these contacts to the chain in the target with
+    equivalent sequence that is closest to the target binding site. If the
+    respective atoms can be mapped there, the contact is considered not
+    fulfilled and added as penalty.
+
+    Populates :attr:`LigandScorer.aux_data` with following :class:`dict` keys:
+
+    * lddt_pli: The score
+    * lddt_pli_n_contacts: Number of contacts considered in lDDT computation
+    * target_ligand: The actual target ligand for which the score was computed
+    * model_ligand: The actual model ligand for which the score was computed
+    * bs_ref_res: :class:`set` of residues with potentially non-zero
+      contribution to score. That is every residue with at least one
+      atom within *lddt_pli_radius* + max(*lddt_pli_thresholds*) of
+      the ligand.
+    * bs_mdl_res: Same for model
+
+    :param model: Passed to parent constructor - see :class:`LigandScorer`.
+    :type model: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+    :param target: Passed to parent constructor - see :class:`LigandScorer`.
+    :type target: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+    :param model_ligands: Passed to parent constructor - see
+                          :class:`LigandScorer`.
+    :type model_ligands: :class:`list`
+    :param target_ligands: Passed to parent constructor - see
+                           :class:`LigandScorer`.
+    :type target_ligands: :class:`list`
+    :param resnum_alignments: Passed to parent constructor - see
+                              :class:`LigandScorer`.
+    :type resnum_alignments: :class:`bool`
+    :param rename_ligand_chain: Passed to parent constructor - see
+                                :class:`LigandScorer`.
+    :type rename_ligand_chain: :class:`bool`
+    :param substructure_match: Passed to parent constructor - see
+                               :class:`LigandScorer`.
+    :type substructure_match: :class:`bool`
+    :param coverage_delta: Passed to parent constructor - see
+                           :class:`LigandScorer`.
+    :type coverage_delta: :class:`float`
+    :param max_symmetries: Passed to parent constructor - see
+                           :class:`LigandScorer`.
+    :type max_symmetries: :class:`int`
+    :param lddt_pli_radius: lDDT inclusion radius for lDDT-PLI.
+    :type lddt_pli_radius: :class:`float`
+    :param add_mdl_contacts: Whether to add mdl contacts.
+    :type add_mdl_contacts: :class:`bool`
+    :param lddt_pli_thresholds: Distance difference thresholds for lDDT.
+    :type lddt_pli_thresholds: :class:`list` of :class:`float`
+    :param lddt_pli_binding_site_radius: Pro param - dont use. Providing a value
+                                         Restores behaviour from previous
+                                         implementation that first extracted a
+                                         binding site with strict distance
+                                         threshold and computed lDDT-PLI only on
+                                         those target residues whereas the
+                                         current implementation includes every
+                                         atom within *lddt_pli_radius*.
+    :type lddt_pli_binding_site_radius: :class:`float`
+    """
+
+    def __init__(self, model, target, model_ligands=None, target_ligands=None,
+                 resnum_alignments=False, rename_ligand_chain=False,
+                 substructure_match=False, coverage_delta=0.2,
+                 max_symmetries=1e5, lddt_pli_radius=6.0,
+                 add_mdl_contacts=False,
+                 lddt_pli_thresholds = [0.5, 1.0, 2.0, 4.0],
+                 lddt_pli_binding_site_radius=None):
+
+        super().__init__(model, target, model_ligands = model_ligands,
+                         target_ligands = target_ligands,
+                         resnum_alignments = resnum_alignments,
+                         rename_ligand_chain = rename_ligand_chain,
+                         substructure_match = substructure_match,
+                         coverage_delta = coverage_delta,
+                         max_symmetries = max_symmetries)
+
+        self.lddt_pli_radius = lddt_pli_radius
+        self.add_mdl_contacts = add_mdl_contacts
+        self.lddt_pli_thresholds = lddt_pli_thresholds
+        self.lddt_pli_binding_site_radius = lddt_pli_binding_site_radius
+
+        # lazily precomputed variables to speedup lddt-pli computation
+        self._lddt_pli_target_data = dict()
+        self._lddt_pli_model_data = dict()
+        self.__mappable_atoms = None
+        self.__chem_mapping = None
+        self.__chem_group_alns = None
+        self.__ref_mdl_alns = None
+        self.__chain_mapping_mdl = None
+
+        # update state decoding from parent with subclass specific stuff
+        self.state_decoding[10] = ("no_contact",
+                                   "There were no lDDT contacts between the "
+                                   "binding site and the ligand, and lDDT-PLI "
+                                   "is undefined.")
+        self.state_decoding[20] = ("unknown",
+                                   "Unknown error occured in LDDTPLIScorer")
+
+    def _compute(self, symmetries, target_ligand, model_ligand):
+        """ Implements interface from parent
+        """
+        if self.add_mdl_contacts:
+            result = self._compute_lddt_pli_add_mdl_contacts(symmetries,
+                                                             target_ligand,
+                                                             model_ligand)
+        else:
+            result = self._compute_lddt_pli_classic(symmetries,
+                                                    target_ligand,
+                                                    model_ligand)
+
+        pair_state = 0
+        score = result["lddt_pli"]
+
+        if score is None or np.isnan(score):
+            if result["lddt_pli_n_contacts"] == 0:
+                # it's a space ship!
+                pair_state = 10
+            else:
+                # unknwon error state
+                pair_state = 20
+
+        # the ligands get a zero-state...
+        target_ligand_state = 0
+        model_ligand_state = 0
+
+        return (score, pair_state, target_ligand_state, model_ligand_state,
+                result)
+
+    def _score_dir(self):
+        """ Implements interface from parent
+        """
+        return '+'
+
+    def _compute_lddt_pli_add_mdl_contacts(self, symmetries, target_ligand,
+                                           model_ligand):
+
+        ###############################
+        # Get stuff from model/target #
+        ###############################
+
+        trg_residues, trg_bs, trg_chains, trg_ligand_chain, \
+        trg_ligand_res, scorer, chem_groups = \
+        self._lddt_pli_get_trg_data(target_ligand)
+
+        trg_bs_center = trg_bs.geometric_center
+
+        # Copy to make sure that we don't change anything on underlying
+        # references
+        # This is not strictly necessary in the current implementation but
+        # hey, maybe it avoids hard to debug errors when someone changes things
+        ref_indices = [a.copy() for a in scorer.ref_indices_ic]
+        ref_distances = [a.copy() for a in scorer.ref_distances_ic]
+
+        # distance hacking... remove any interchain distance except the ones
+        # with the ligand
+        ligand_start_idx = scorer.chain_start_indices[-1]
+        for at_idx in range(ligand_start_idx):
+            mask = ref_indices[at_idx] >= ligand_start_idx
+            ref_indices[at_idx] = ref_indices[at_idx][mask]
+            ref_distances[at_idx] = ref_distances[at_idx][mask]
+
+        mdl_residues, mdl_bs, mdl_chains, mdl_ligand_chain, mdl_ligand_res, \
+        chem_mapping = self._lddt_pli_get_mdl_data(model_ligand)
+
+        ####################
+        # Setup alignments #
+        ####################
+
+        # ref_mdl_alns refers to full chain mapper trg and mdl structures
+        # => need to adapt mdl sequence that only contain residues in contact
+        #    with ligand
+        cut_ref_mdl_alns = self._lddt_pli_cut_ref_mdl_alns(chem_groups,
+                                                           chem_mapping,
+                                                           mdl_bs, trg_bs)
+
+        ########################################
+        # Setup cache for added model contacts #
+        ########################################
+
+        # get each chain mapping that we ever observe in scoring
+        chain_mappings = list(chain_mapping._ChainMappings(chem_groups,
+                                                           chem_mapping))
+
+        # for each mdl ligand atom, we collect all trg ligand atoms that are
+        # ever mapped onto it given *symmetries*
+        ligand_atom_mappings = [set() for a in mdl_ligand_res.atoms]
+        for (trg_sym, mdl_sym) in symmetries:
+            for trg_i, mdl_i in zip(trg_sym, mdl_sym):
+                ligand_atom_mappings[mdl_i].add(trg_i)
+
+        mdl_ligand_pos = np.zeros((mdl_ligand_res.GetAtomCount(), 3))
+        for a_idx, a in enumerate(mdl_ligand_res.atoms):
+            p = a.GetPos()
+            mdl_ligand_pos[a_idx, 0] = p[0]
+            mdl_ligand_pos[a_idx, 1] = p[1]
+            mdl_ligand_pos[a_idx, 2] = p[2]
+
+        trg_ligand_pos = np.zeros((trg_ligand_res.GetAtomCount(), 3))
+        for a_idx, a in enumerate(trg_ligand_res.atoms):
+            p = a.GetPos()
+            trg_ligand_pos[a_idx, 0] = p[0]
+            trg_ligand_pos[a_idx, 1] = p[1]
+            trg_ligand_pos[a_idx, 2] = p[2]
+
+        mdl_lig_hashes = [a.hash_code for a in mdl_ligand_res.atoms]
+
+        symmetric_atoms = np.asarray(sorted(list(scorer.symmetric_atoms)),
+                                     dtype=np.int64)
+
+        # two caches to cache things for each chain mapping => lists
+        # of len(chain_mappings)
+        # 
+        # In principle we're caching for each trg/mdl ligand atom pair all
+        # information to update ref_indices/ref_distances and resolving the
+        # symmetries of the binding site.
+        # in detail: each list entry in *scoring_cache* is a dict with
+        # key: (mdl_lig_at_idx, trg_lig_at_idx)
+        # value: tuple with 4 elements - 1: indices of atoms representing added
+        # contacts relative to overall inexing scheme in scorer 2: the
+        # respective distances 3: the same but only containing indices towards
+        # atoms of the binding site that are considered symmetric 4: the
+        # respective indices.
+        # each list entry in *penalty_cache* is a list of len N mdl lig atoms.
+        # For each mdl lig at it contains a penalty for this mdl lig at. That
+        # means the number of contacts in the mdl binding site that can
+        # directly be mapped to the target given the local chain mapping but
+        # are not present in the target binding site, i.e. interacting atoms are
+        # too far away.
+        scoring_cache = list()
+        penalty_cache = list()
+
+        for mapping in chain_mappings:
+
+            # flat mapping with mdl chain names as key
+            flat_mapping = dict()
+            for trg_chem_group, mdl_chem_group in zip(chem_groups, mapping):
+                for a,b in zip(trg_chem_group, mdl_chem_group):
+                    if a is not None and b is not None:
+                        flat_mapping[b] = a
+
+            # for each mdl bs atom (as atom hash), the trg bs atoms (as index in
+            # scorer)
+            bs_atom_mapping = dict()
+            for mdl_cname, ref_cname in flat_mapping.items():
+                aln = cut_ref_mdl_alns[(ref_cname, mdl_cname)]
+                ref_ch = trg_bs.Select(f"cname={mol.QueryQuoteName(ref_cname)}")
+                mdl_ch = mdl_bs.Select(f"cname={mol.QueryQuoteName(mdl_cname)}")
+                aln.AttachView(0, ref_ch)
+                aln.AttachView(1, mdl_ch)
+                for col in aln:
+                    ref_r = col.GetResidue(0)
+                    mdl_r = col.GetResidue(1)
+                    if ref_r.IsValid() and mdl_r.IsValid():
+                        for mdl_a in mdl_r.atoms:
+                            ref_a = ref_r.FindAtom(mdl_a.GetName())
+                            if ref_a.IsValid():
+                                ref_h = ref_a.handle.hash_code
+                                if ref_h in scorer.atom_indices:
+                                    mdl_h = mdl_a.handle.hash_code
+                                    bs_atom_mapping[mdl_h] = \
+                                    scorer.atom_indices[ref_h]
+
+            cache = dict()
+            n_penalties = list()
+
+            for mdl_a_idx, mdl_a in enumerate(mdl_ligand_res.atoms):
+                n_penalty = 0
+                trg_bs_indices = list()
+                close_a = mdl_bs.FindWithin(mdl_a.GetPos(),
+                                            self.lddt_pli_radius)
+                for a in close_a:
+                    mdl_a_hash_code = a.hash_code
+                    if mdl_a_hash_code in bs_atom_mapping:
+                        trg_bs_indices.append(bs_atom_mapping[mdl_a_hash_code])
+                    elif mdl_a_hash_code not in mdl_lig_hashes:
+                        if a.GetChain().GetName() in flat_mapping:
+                            # Its in a mapped chain
+                            at_key = (a.GetResidue().GetNumber(), a.name)
+                            cname = a.GetChain().name
+                            cname_key = (flat_mapping[cname], cname)
+                            if at_key in self._mappable_atoms[cname_key]:
+                                # Its a contact in the model but not part of
+                                # trg_bs. It can still be mapped using the
+                                # global mdl_ch/ref_ch alignment
+                                # d in ref > self.lddt_pli_radius + max_thresh
+                                # => guaranteed to be non-fulfilled contact
+                                n_penalty += 1
+
+                n_penalties.append(n_penalty)
+
+                trg_bs_indices = np.asarray(sorted(trg_bs_indices))
+
+                for trg_a_idx in ligand_atom_mappings[mdl_a_idx]:
+                    # mask selects entries in trg_bs_indices that are not yet
+                    # part of classic lDDT ref_indices for atom at trg_a_idx
+                    # => added mdl contacts
+                    mask = np.isin(trg_bs_indices,
+                                   ref_indices[ligand_start_idx + trg_a_idx],
+                                   assume_unique=True, invert=True)
+                    added_indices = np.asarray([], dtype=np.int64)
+                    added_distances = np.asarray([], dtype=np.float64)
+                    if np.sum(mask) > 0:
+                        # compute ref distances on reference positions
+                        added_indices = trg_bs_indices[mask]
+                        tmp = scorer.positions.take(added_indices, axis=0)
+                        np.subtract(tmp, trg_ligand_pos[trg_a_idx][None, :],
+                                    out=tmp)
+                        np.square(tmp, out=tmp)
+                        tmp = tmp.sum(axis=1)
+                        np.sqrt(tmp, out=tmp)
+                        added_distances = tmp
+
+                    # extract the distances towards bs atoms that are symmetric
+                    sym_mask = np.isin(added_indices, symmetric_atoms,
+                                       assume_unique=True)
+
+                    cache[(mdl_a_idx, trg_a_idx)] = (added_indices,
+                                                     added_distances,
+                                                     added_indices[sym_mask],
+                                                     added_distances[sym_mask])
+
+            scoring_cache.append(cache)
+            penalty_cache.append(n_penalties)
+
+        # cache for model contacts towards non mapped trg chains - this is
+        # relevant for self._lddt_pli_unmapped_chain_penalty
+        # key: tuple in form (trg_ch, mdl_ch)
+        # value: yet another dict with
+        #   key: ligand_atom_hash
+        #   value: n contacts towards respective trg chain that can be mapped
+        non_mapped_cache = dict()
+
+        ###############################################################
+        # compute lDDT for all possible chain mappings and symmetries #
+        ###############################################################
+
+        best_score = -1.0
+        best_result = {"lddt_pli": None,
+                       "lddt_pli_n_contacts": 0}
+
+        # dummy alignment for ligand chains which is needed as input later on
+        ligand_aln = seq.CreateAlignment()
+        trg_s = seq.CreateSequence(trg_ligand_chain.name,
+                                   trg_ligand_res.GetOneLetterCode())
+        mdl_s = seq.CreateSequence(mdl_ligand_chain.name,
+                                   mdl_ligand_res.GetOneLetterCode())
+        ligand_aln.AddSequence(trg_s)
+        ligand_aln.AddSequence(mdl_s)
+        ligand_at_indices =  list(range(ligand_start_idx, scorer.n_atoms))
+
+        sym_idx_collector = [None] * scorer.n_atoms
+        sym_dist_collector = [None] * scorer.n_atoms
+
+        for mapping, s_cache, p_cache in zip(chain_mappings, scoring_cache,
+                                             penalty_cache):
+
+            lddt_chain_mapping = dict()
+            lddt_alns = dict()
+            for ref_chem_group, mdl_chem_group in zip(chem_groups, mapping):
+                for ref_ch, mdl_ch in zip(ref_chem_group, mdl_chem_group):
+                    # some mdl chains can be None
+                    if mdl_ch is not None:
+                        lddt_chain_mapping[mdl_ch] = ref_ch
+                        lddt_alns[mdl_ch] = cut_ref_mdl_alns[(ref_ch, mdl_ch)]
+
+            # add ligand to lddt_chain_mapping/lddt_alns
+            lddt_chain_mapping[mdl_ligand_chain.name] = trg_ligand_chain.name
+            lddt_alns[mdl_ligand_chain.name] = ligand_aln
+
+            # already process model, positions will be manually hacked for each
+            # symmetry - small overhead for variables that are thrown away here
+            pos, _, _, _, _, _, lddt_symmetries = \
+            scorer._ProcessModel(mdl_bs, lddt_chain_mapping,
+                                 residue_mapping = lddt_alns,
+                                 thresholds = self.lddt_pli_thresholds,
+                                 check_resnames = False)
+
+            # estimate a penalty for unsatisfied model contacts from chains
+            # that are not in the local trg binding site, but can be mapped in
+            # the target.
+            # We're using the trg chain with the closest geometric center to
+            # the trg binding site that can be mapped to the mdl chain
+            # according the chem mapping. An alternative would be to search for
+            # the target chain with the minimal number of additional contacts.
+            # There is not good solution for this problem...
+            unmapped_chains = list()
+            already_mapped = set()
+            for mdl_ch in mdl_chains:
+                if mdl_ch not in lddt_chain_mapping:
+                    # check which chain in trg is closest
+                    chem_grp_idx = None
+                    for i, m in enumerate(self._chem_mapping):
+                        if mdl_ch in m:
+                            chem_grp_idx = i
+                            break
+                    if chem_grp_idx is None:
+                        raise RuntimeError("This should never happen... "
+                                           "ask Gabriel...")
+                    closest_ch = None
+                    closest_dist = None
+                    for trg_ch in self._chain_mapper.chem_groups[chem_grp_idx]:
+                        if trg_ch not in lddt_chain_mapping.values():
+                            if trg_ch not in already_mapped:
+                                ch = self._chain_mapper.target.FindChain(trg_ch) 
+                                c = ch.geometric_center
+                                d = geom.Distance(trg_bs_center, c)
+                                if closest_dist is None or d < closest_dist:
+                                    closest_dist = d
+                                    closest_ch = trg_ch
+                    if closest_ch is not None:
+                        unmapped_chains.append((closest_ch, mdl_ch))
+                        already_mapped.add(closest_ch)
+
+            for (trg_sym, mdl_sym) in symmetries:
+
+                # update positions
+                for mdl_i, trg_i in zip(mdl_sym, trg_sym):
+                    pos[ligand_start_idx + trg_i, :] = mdl_ligand_pos[mdl_i, :]
+
+                # start new ref_indices/ref_distances from original values
+                funky_ref_indices = [np.copy(a) for a in ref_indices]
+                funky_ref_distances = [np.copy(a) for a in ref_distances]
+
+                # The only distances from the binding site towards the ligand
+                # we care about are the ones from the symmetric atoms to
+                # correctly compute scorer._ResolveSymmetries.
+                # We collect them while updating distances from added mdl
+                # contacts
+                for idx in symmetric_atoms:
+                    sym_idx_collector[idx] = list()
+                    sym_dist_collector[idx] = list()
+
+                # add data from added mdl contacts cache
+                added_penalty = 0
+                for mdl_i, trg_i in zip(mdl_sym, trg_sym):
+                    added_penalty += p_cache[mdl_i]
+                    cache = s_cache[mdl_i, trg_i]
+                    full_trg_i = ligand_start_idx + trg_i
+                    funky_ref_indices[full_trg_i] = \
+                    np.append(funky_ref_indices[full_trg_i], cache[0])
+                    funky_ref_distances[full_trg_i] = \
+                    np.append(funky_ref_distances[full_trg_i], cache[1])
+                    for idx, d in zip(cache[2], cache[3]):
+                        sym_idx_collector[idx].append(full_trg_i)
+                        sym_dist_collector[idx].append(d)
+
+                for idx in symmetric_atoms:
+                    funky_ref_indices[idx] = \
+                    np.append(funky_ref_indices[idx],
+                              np.asarray(sym_idx_collector[idx],
+                                         dtype=np.int64))
+                    funky_ref_distances[idx] = \
+                    np.append(funky_ref_distances[idx],
+                              np.asarray(sym_dist_collector[idx],
+                                         dtype=np.float64))
+
+                # we can pass funky_ref_indices/funky_ref_distances as
+                # sym_ref_indices/sym_ref_distances in
+                # scorer._ResolveSymmetries as we only have distances of the bs
+                # to the ligand and ligand atoms are "non-symmetric"
+                scorer._ResolveSymmetries(pos, self.lddt_pli_thresholds,
+                                          lddt_symmetries,
+                                          funky_ref_indices,
+                                          funky_ref_distances)
+
+                N = sum([len(funky_ref_indices[i]) for i in ligand_at_indices])
+                N += added_penalty
+
+                # collect number of expected contacts which can be mapped
+                if len(unmapped_chains) > 0:
+                    N += self._lddt_pli_unmapped_chain_penalty(unmapped_chains,
+                                                               non_mapped_cache,
+                                                               mdl_bs,
+                                                               mdl_ligand_res,
+                                                               mdl_sym)
+
+                conserved = np.sum(scorer._EvalAtoms(pos, ligand_at_indices,
+                                                     self.lddt_pli_thresholds,
+                                                     funky_ref_indices,
+                                                     funky_ref_distances),
+                                   axis=0)
+                score = None
+                if N > 0:
+                    score = np.mean(conserved/N)
+
+                if score is not None and score > best_score:
+                    best_score = score
+                    best_result = {"lddt_pli": score,
+                                   "lddt_pli_n_contacts": N}
+
+        # fill misc info to result object
+        best_result["target_ligand"] = target_ligand
+        best_result["model_ligand"] = model_ligand
+        best_result["bs_ref_res"] = trg_residues
+        best_result["bs_mdl_res"] = mdl_residues
+
+        return best_result
+
+
+    def _compute_lddt_pli_classic(self, symmetries, target_ligand,
+                                  model_ligand):
+
+        ###############################
+        # Get stuff from model/target #
+        ###############################
+
+        max_r = None
+        if self.lddt_pli_binding_site_radius:
+            max_r = self.lddt_pli_binding_site_radius
+
+        trg_residues, trg_bs, trg_chains, trg_ligand_chain, \
+        trg_ligand_res, scorer, chem_groups = \
+        self._lddt_pli_get_trg_data(target_ligand, max_r = max_r)
+
+        # Copy to make sure that we don't change anything on underlying
+        # references
+        # This is not strictly necessary in the current implementation but
+        # hey, maybe it avoids hard to debug errors when someone changes things
+        ref_indices = [a.copy() for a in scorer.ref_indices_ic]
+        ref_distances = [a.copy() for a in scorer.ref_distances_ic]
+
+        # no matter what mapping/symmetries, the number of expected
+        # contacts stays the same
+        ligand_start_idx = scorer.chain_start_indices[-1]
+        ligand_at_indices = list(range(ligand_start_idx, scorer.n_atoms))
+        n_exp = sum([len(ref_indices[i]) for i in ligand_at_indices])
+
+        mdl_residues, mdl_bs, mdl_chains, mdl_ligand_chain, mdl_ligand_res, \
+        chem_mapping = self._lddt_pli_get_mdl_data(model_ligand)
+
+        if n_exp == 0:
+            # no contacts... nothing to compute...
+            return {"lddt_pli": None,
+                    "lddt_pli_n_contacts": 0,
+                    "target_ligand": target_ligand,
+                    "model_ligand": model_ligand,
+                    "bs_ref_res": trg_residues,
+                    "bs_mdl_res": mdl_residues}
+
+        # Distance hacking... remove any interchain distance except the ones
+        # with the ligand
+        for at_idx in range(ligand_start_idx):
+            mask = ref_indices[at_idx] >= ligand_start_idx
+            ref_indices[at_idx] = ref_indices[at_idx][mask]
+            ref_distances[at_idx] = ref_distances[at_idx][mask]
+
+        ####################
+        # Setup alignments #
+        ####################
+
+        # ref_mdl_alns refers to full chain mapper trg and mdl structures
+        # => need to adapt mdl sequence that only contain residues in contact
+        #    with ligand
+        cut_ref_mdl_alns = self._lddt_pli_cut_ref_mdl_alns(chem_groups,
+                                                           chem_mapping,
+                                                           mdl_bs, trg_bs)
+
+        ###############################################################
+        # compute lDDT for all possible chain mappings and symmetries #
+        ###############################################################
+
+        best_score = -1.0
+
+        # dummy alignment for ligand chains which is needed as input later on
+        l_aln = seq.CreateAlignment()
+        l_aln.AddSequence(seq.CreateSequence(trg_ligand_chain.name,
+                                             trg_ligand_res.GetOneLetterCode()))
+        l_aln.AddSequence(seq.CreateSequence(mdl_ligand_chain.name,
+                                             mdl_ligand_res.GetOneLetterCode()))
+
+        mdl_ligand_pos = np.zeros((model_ligand.GetAtomCount(), 3))
+        for a_idx, a in enumerate(model_ligand.atoms):
+            p = a.GetPos()
+            mdl_ligand_pos[a_idx, 0] = p[0]
+            mdl_ligand_pos[a_idx, 1] = p[1]
+            mdl_ligand_pos[a_idx, 2] = p[2]
+
+        for mapping in chain_mapping._ChainMappings(chem_groups, chem_mapping):
+
+            lddt_chain_mapping = dict()
+            lddt_alns = dict()
+            for ref_chem_group, mdl_chem_group in zip(chem_groups, mapping):
+                for ref_ch, mdl_ch in zip(ref_chem_group, mdl_chem_group):
+                    # some mdl chains can be None
+                    if mdl_ch is not None:
+                        lddt_chain_mapping[mdl_ch] = ref_ch
+                        lddt_alns[mdl_ch] = cut_ref_mdl_alns[(ref_ch, mdl_ch)]
+
+            # add ligand to lddt_chain_mapping/lddt_alns
+            lddt_chain_mapping[mdl_ligand_chain.name] = trg_ligand_chain.name
+            lddt_alns[mdl_ligand_chain.name] = l_aln
+
+            # already process model, positions will be manually hacked for each
+            # symmetry - small overhead for variables that are thrown away here
+            pos, _, _, _, _, _, lddt_symmetries = \
+            scorer._ProcessModel(mdl_bs, lddt_chain_mapping,
+                                 residue_mapping = lddt_alns,
+                                 thresholds = self.lddt_pli_thresholds,
+                                 check_resnames = False)
+
+            for (trg_sym, mdl_sym) in symmetries:
+                for mdl_i, trg_i in zip(mdl_sym, trg_sym):
+                    pos[ligand_start_idx + trg_i, :] = mdl_ligand_pos[mdl_i, :]
+                # we can pass ref_indices/ref_distances as
+                # sym_ref_indices/sym_ref_distances in
+                # scorer._ResolveSymmetries as we only have distances of the bs
+                # to the ligand and ligand atoms are "non-symmetric"
+                scorer._ResolveSymmetries(pos, self.lddt_pli_thresholds,
+                                          lddt_symmetries,
+                                          ref_indices,
+                                          ref_distances)
+                # compute number of conserved distances for ligand atoms
+                conserved = np.sum(scorer._EvalAtoms(pos, ligand_at_indices,
+                                                     self.lddt_pli_thresholds,
+                                                     ref_indices,
+                                                     ref_distances), axis=0)
+                score = np.mean(conserved/n_exp)
+
+                if score > best_score:
+                    best_score = score
+
+        # fill misc info to result object
+        best_result = {"lddt_pli": best_score,
+                       "lddt_pli_n_contacts": n_exp,
+                       "target_ligand": target_ligand,
+                       "model_ligand": model_ligand,
+                       "bs_ref_res": trg_residues,
+                       "bs_mdl_res": mdl_residues}
+
+        return best_result
+
+    def _lddt_pli_unmapped_chain_penalty(self, unmapped_chains,
+                                         non_mapped_cache,
+                                         mdl_bs,
+                                         mdl_ligand_res,
+                                         mdl_sym):
+
+        n_exp = 0
+        for ch_tuple in unmapped_chains:
+            if ch_tuple not in non_mapped_cache:
+                # for each ligand atom, we count the number of mappable atoms
+                # within lddt_pli_radius
+                counts = dict()
+                # the select statement also excludes the ligand in mdl_bs
+                # as it resides in a separate chain
+                mdl_cname = ch_tuple[1]
+                query = "cname=" + mol.QueryQuoteName(mdl_cname)
+                mdl_bs_ch = mdl_bs.Select(query)
+                for a in mdl_ligand_res.atoms:
+                    close_atoms = \
+                    mdl_bs_ch.FindWithin(a.GetPos(), self.lddt_pli_radius)
+                    N = 0
+                    for close_a in close_atoms:
+                        at_key = (close_a.GetResidue().GetNumber(),
+                                  close_a.GetName())
+                        if at_key in self._mappable_atoms[ch_tuple]:
+                            N += 1
+                    counts[a.hash_code] = N
+
+                # fill cache
+                non_mapped_cache[ch_tuple] = counts
+
+            # add number of mdl contacts which can be mapped to target
+            # as non-fulfilled contacts
+            counts = non_mapped_cache[ch_tuple]
+            lig_hash_codes = [a.hash_code for a in mdl_ligand_res.atoms]
+            for i in mdl_sym:
+                n_exp += counts[lig_hash_codes[i]]
+
+        return n_exp
+
+
+    def _lddt_pli_get_mdl_data(self, model_ligand):
+        if model_ligand not in self._lddt_pli_model_data:
+
+            mdl = self._chain_mapping_mdl
+
+            mdl_residues = set()
+            for at in model_ligand.atoms:
+                close_atoms = mdl.FindWithin(at.GetPos(), self.lddt_pli_radius)
+                for close_at in close_atoms:
+                    mdl_residues.add(close_at.GetResidue())
+
+            max_r = self.lddt_pli_radius + max(self.lddt_pli_thresholds)
+            for r in mdl.residues:
+                r.SetIntProp("bs", 0)
+            for at in model_ligand.atoms:
+                close_atoms = mdl.FindWithin(at.GetPos(), max_r)
+                for close_at in close_atoms:
+                    close_at.GetResidue().SetIntProp("bs", 1)
+
+            mdl_bs = mol.CreateEntityFromView(mdl.Select("grbs:0=1"), True)
+            mdl_chains = set([ch.name for ch in mdl_bs.chains])
+
+            mdl_editor = mdl_bs.EditXCS(mol.BUFFERED_EDIT)
+            mdl_ligand_chain = None
+            for cname in ["hugo_the_cat_terminator", "ida_the_cheese_monster"]:
+                try:
+                    # I'm pretty sure, one of these chain names is not there...
+                    mdl_ligand_chain = mdl_editor.InsertChain(cname)
+                    break
+                except:
+                    pass
+            if mdl_ligand_chain is None:
+                raise RuntimeError("Fuck this, I'm out...")
+            mdl_ligand_res = mdl_editor.AppendResidue(mdl_ligand_chain,
+                                                      model_ligand,
+                                                      deep=True)
+            mdl_editor.RenameResidue(mdl_ligand_res, "LIG")
+            mdl_editor.SetResidueNumber(mdl_ligand_res, mol.ResNum(1))
+
+            chem_mapping = list()
+            for m in self._chem_mapping:
+                chem_mapping.append([x for x in m if x in mdl_chains])
+
+            self._lddt_pli_model_data[model_ligand] = (mdl_residues,
+                                                       mdl_bs,
+                                                       mdl_chains,
+                                                       mdl_ligand_chain,
+                                                       mdl_ligand_res,
+                                                       chem_mapping)
+
+        return self._lddt_pli_model_data[model_ligand]
+
+
+    def _lddt_pli_get_trg_data(self, target_ligand, max_r = None):
+        if target_ligand not in self._lddt_pli_target_data:
+
+            trg = self._chain_mapper.target
+
+            if max_r is None:
+                max_r = self.lddt_pli_radius + max(self.lddt_pli_thresholds)
+
+            trg_residues = set()
+            for at in target_ligand.atoms:
+                close_atoms = trg.FindWithin(at.GetPos(), max_r)
+                for close_at in close_atoms:
+                    trg_residues.add(close_at.GetResidue())
+
+            for r in trg.residues:
+                r.SetIntProp("bs", 0)
+
+            for r in trg_residues:
+                r.SetIntProp("bs", 1)
+
+            trg_bs = mol.CreateEntityFromView(trg.Select("grbs:0=1"), True)
+            trg_chains = set([ch.name for ch in trg_bs.chains])
+
+            trg_editor = trg_bs.EditXCS(mol.BUFFERED_EDIT)
+            trg_ligand_chain = None
+            for cname in ["hugo_the_cat_terminator", "ida_the_cheese_monster"]:
+                try:
+                    # I'm pretty sure, one of these chain names is not there yet
+                    trg_ligand_chain = trg_editor.InsertChain(cname)
+                    break
+                except:
+                    pass
+            if trg_ligand_chain is None:
+                raise RuntimeError("Fuck this, I'm out...")
+
+            trg_ligand_res = trg_editor.AppendResidue(trg_ligand_chain,
+                                                      target_ligand,
+                                                      deep=True)
+            trg_editor.RenameResidue(trg_ligand_res, "LIG")
+            trg_editor.SetResidueNumber(trg_ligand_res, mol.ResNum(1))
+
+            compound_name = trg_ligand_res.name
+            compound = lddt.CustomCompound.FromResidue(trg_ligand_res)
+            custom_compounds = {compound_name: compound}
+
+            scorer = lddt.lDDTScorer(trg_bs,
+                                     custom_compounds = custom_compounds,
+                                     inclusion_radius = self.lddt_pli_radius)
+
+            chem_groups = list()
+            for g in self._chain_mapper.chem_groups:
+                chem_groups.append([x for x in g if x in trg_chains])
+
+            self._lddt_pli_target_data[target_ligand] = (trg_residues,
+                                                         trg_bs,
+                                                         trg_chains,
+                                                         trg_ligand_chain,
+                                                         trg_ligand_res,
+                                                         scorer,
+                                                         chem_groups)
+
+        return self._lddt_pli_target_data[target_ligand]
+
+
+    def _lddt_pli_cut_ref_mdl_alns(self, chem_groups, chem_mapping, mdl_bs,
+                                   ref_bs):
+        cut_ref_mdl_alns = dict()
+        for ref_chem_group, mdl_chem_group in zip(chem_groups, chem_mapping):
+            for ref_ch in ref_chem_group:
+
+                ref_bs_chain = ref_bs.FindChain(ref_ch)
+                query = "cname=" + mol.QueryQuoteName(ref_ch)
+                ref_view = self._chain_mapper.target.Select(query)
+
+                for mdl_ch in mdl_chem_group:
+                    aln = self._ref_mdl_alns[(ref_ch, mdl_ch)]
+
+                    aln.AttachView(0, ref_view)
+
+                    mdl_bs_chain = mdl_bs.FindChain(mdl_ch)
+                    query = "cname=" + mol.QueryQuoteName(mdl_ch)
+                    aln.AttachView(1, self._chain_mapping_mdl.Select(query))
+
+                    cut_mdl_seq = ['-'] * aln.GetLength()
+                    cut_ref_seq = ['-'] * aln.GetLength()
+                    for i, col in enumerate(aln):
+
+                       # check ref residue
+                        r = col.GetResidue(0)
+                        if r.IsValid():
+                            bs_r = ref_bs_chain.FindResidue(r.GetNumber())
+                            if bs_r.IsValid():
+                                cut_ref_seq[i] = col[0]
+
+                        # check mdl residue
+                        r = col.GetResidue(1)
+                        if r.IsValid():
+                            bs_r = mdl_bs_chain.FindResidue(r.GetNumber())
+                            if bs_r.IsValid():
+                                cut_mdl_seq[i] = col[1]
+
+                    cut_ref_seq = ''.join(cut_ref_seq)         
+                    cut_mdl_seq = ''.join(cut_mdl_seq)         
+                    cut_aln = seq.CreateAlignment()
+                    cut_aln.AddSequence(seq.CreateSequence(ref_ch, cut_ref_seq))
+                    cut_aln.AddSequence(seq.CreateSequence(mdl_ch, cut_mdl_seq))
+                    cut_ref_mdl_alns[(ref_ch, mdl_ch)] = cut_aln
+        return cut_ref_mdl_alns
+
+    @property
+    def _mappable_atoms(self):
+        """ Stores mappable atoms given a chain mapping
+
+        Store for each ref_ch,mdl_ch pair all mdl atoms that can be
+        mapped. Don't store mappable atoms as hashes but rather as tuple
+        (mdl_r.GetNumber(), mdl_a.GetName()). Reason for that is that one might
+        operate on Copied EntityHandle objects without corresponding hashes.
+        Given a tuple defining c_pair: (ref_cname, mdl_cname), one
+        can check if a certain atom is mappable by evaluating:
+        if (mdl_r.GetNumber(), mdl_a.GetName()) in self._mappable_atoms(c_pair)
+        """
+        if self.__mappable_atoms is None:
+            self.__mappable_atoms = dict()
+            for (ref_cname, mdl_cname), aln in self._ref_mdl_alns.items():
+                self._mappable_atoms[(ref_cname, mdl_cname)] = set()
+                ref_query = f"cname={mol.QueryQuoteName(ref_cname)}"
+                mdl_query = f"cname={mol.QueryQuoteName(mdl_cname)}"
+                ref_ch = self._chain_mapper.target.Select(ref_query)
+                mdl_ch = self._chain_mapping_mdl.Select(mdl_query)
+                aln.AttachView(0, ref_ch)
+                aln.AttachView(1, mdl_ch)
+                for col in aln:
+                    ref_r = col.GetResidue(0)
+                    mdl_r = col.GetResidue(1)
+                    if ref_r.IsValid() and mdl_r.IsValid():
+                        for mdl_a in mdl_r.atoms:
+                            if ref_r.FindAtom(mdl_a.name).IsValid():
+                                c_key = (ref_cname, mdl_cname)
+                                at_key = (mdl_r.GetNumber(), mdl_a.name)
+                                self.__mappable_atoms[c_key].add(at_key)
+
+        return self.__mappable_atoms
+
+    @property
+    def _chem_mapping(self):
+        if self.__chem_mapping is None:
+            self.__chem_mapping, self.__chem_group_alns, \
+            self.__chain_mapping_mdl = \
+            self._chain_mapper.GetChemMapping(self.model)
+        return self.__chem_mapping
+
+    @property
+    def _chem_group_alns(self):
+        if self.__chem_group_alns is None:   
+            self.__chem_mapping, self.__chem_group_alns, \
+            self.__chain_mapping_mdl = \
+            self._chain_mapper.GetChemMapping(self.model)
+        return self.__chem_group_alns
+
+    @property
+    def _ref_mdl_alns(self):
+        if self.__ref_mdl_alns is None:
+            self.__ref_mdl_alns = \
+            chain_mapping._GetRefMdlAlns(self._chain_mapper.chem_groups,
+                                    self._chain_mapper.chem_group_alignments,
+                                    self._chem_mapping,
+                                    self._chem_group_alns)
+        return self.__ref_mdl_alns
+  
+    @property
+    def _chain_mapping_mdl(self):
+        if self.__chain_mapping_mdl is None:   
+            self.__chem_mapping, self.__chem_group_alns, \
+            self.__chain_mapping_mdl = \
+            self._chain_mapper.GetChemMapping(self.model)
+        return self.__chain_mapping_mdl
+
+# specify public interface
+__all__ = ('LDDTPLIScorer',)
diff --git a/modules/mol/alg/pymod/ligand_scoring_scrmsd.py b/modules/mol/alg/pymod/ligand_scoring_scrmsd.py
new file mode 100644
index 0000000000000000000000000000000000000000..56ef24a9e9cccf354e2b286aac1794ae40526ae2
--- /dev/null
+++ b/modules/mol/alg/pymod/ligand_scoring_scrmsd.py
@@ -0,0 +1,461 @@
+import numpy as np
+
+from ost import LogWarning
+from ost import geom
+from ost import mol
+
+from ost.mol.alg import ligand_scoring_base
+
+class SCRMSDScorer(ligand_scoring_base.LigandScorer):
+    """ :class:`LigandScorer` implementing symmetry corrected RMSD.
+
+    :class:`SCRMSDScorer` computes a score for a specific pair of target/model
+    ligands.
+
+    The returned RMSD is based on a binding site superposition.
+    The binding site of the target structure is defined as all residues with at
+    least one atom within *bs_radius* around the target ligand.
+    It only contains protein and nucleic acid residues from chains that
+    pass the criteria for the
+    :class:`chain mapping <ost.mol.alg.chain_mapping>`. This means ignoring
+    other ligands, waters, short polymers as well as any incorrectly connected
+    chains that may be in proximity.
+    The respective model binding site for superposition is identified by
+    naively enumerating all possible mappings of model chains onto their
+    chemically equivalent target counterparts from the target binding site.
+    The *binding_sites_topn* with respect to lDDT score are evaluated and 
+    an RMSD is computed.
+    You can either try to map ALL model chains onto the target binding site by
+    enabling *full_bs_search* or restrict the model chains for a specific
+    target/model ligand pair to the chains with at least one atom within
+    *model_bs_radius* around the model ligand. The latter can be significantly
+    faster in case of large complexes.
+    Symmetry correction is achieved by simply computing an RMSD value for
+    each symmetry, i.e. atom-atom assignments of the ligand as given by
+    :class:`LigandScorer`. The lowest RMSD value is returned
+
+    Populates :attr:`LigandScorer.aux_data` with following :class:`dict` keys:
+
+    * rmsd: The score
+    * lddt_lp: lDDT of the binding site used for superposition
+    * bs_ref_res: :class:`list` of binding site residues in target
+    * bs_ref_res_mapped: :class:`list` of target binding site residues that
+      are mapped to model
+    * bs_mdl_res_mapped: :class:`list` of same length with respective model
+      residues
+    * bb_rmsd: Backbone RMSD (CA, C3' for nucleotides) for mapped residues
+      given transform
+    * target_ligand: The actual target ligand for which the score was computed
+    * model_ligand: The actual model ligand for which the score was computed
+    * chain_mapping: :class:`dict` with a chain mapping of chains involved in
+      binding site - key: trg chain name, value: mdl chain name
+    * transform: :class:`geom.Mat4` to transform model binding site onto target
+      binding site
+    * inconsistent_residues: :class:`list` of :class:`tuple` representing
+      residues with inconsistent residue names upon mapping (which is given by
+      bs_ref_res_mapped and bs_mdl_res_mapped). Tuples have two elements:
+      1) trg residue 2) mdl residue
+
+    :param model: Passed to parent constructor - see :class:`LigandScorer`.
+    :type model: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+    :param target: Passed to parent constructor - see :class:`LigandScorer`.
+    :type target: :class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView`
+    :param model_ligands: Passed to parent constructor - see
+                          :class:`LigandScorer`.
+    :type model_ligands: :class:`list`
+    :param target_ligands: Passed to parent constructor - see
+                           :class:`LigandScorer`.
+    :type target_ligands: :class:`list`
+    :param resnum_alignments: Passed to parent constructor - see
+                              :class:`LigandScorer`.
+    :type resnum_alignments: :class:`bool`
+    :param rename_ligand_chain: Passed to parent constructor - see
+                                :class:`LigandScorer`.
+    :type rename_ligand_chain: :class:`bool`
+    :param substructure_match: Passed to parent constructor - see
+                               :class:`LigandScorer`.
+    :type substructure_match: :class:`bool`
+    :param coverage_delta: Passed to parent constructor - see
+                           :class:`LigandScorer`.
+    :type coverage_delta: :class:`float`
+    :param max_symmetries: Passed to parent constructor - see
+                           :class:`LigandScorer`.
+    :type max_symmetries: :class:`int`
+    :param bs_radius: Inclusion radius for the binding site. Residues with
+                   atoms within this distance of the ligand will be considered
+                   for inclusion in the binding site.
+    :type bs_radius: :class:`float`
+    :param lddt_lp_radius: lDDT inclusion radius for lDDT-LP.
+    :type lddt_lp_radius: :class:`float`
+    :param model_bs_radius: inclusion radius for model binding sites.
+                            Only used when full_bs_search=False, otherwise the
+                            radius is effectively infinite. Only chains with
+                            atoms within this distance of a model ligand will
+                            be considered in the chain mapping.
+    :type model_bs_radius: :class:`float`
+    :param binding_sites_topn: maximum number of model binding site
+                               representations to assess per target binding
+                               site.
+    :type binding_sites_topn: :class:`int`
+    :param full_bs_search: If True, all potential binding sites in the model
+                           are searched for each target binding site. If False,
+                           the search space in the model is reduced to chains
+                           around (`model_bs_radius` Ã…) model ligands.
+                           This speeds up computations, but may result in
+                           ligands not being scored if the predicted ligand
+                           pose is too far from the actual binding site.
+    :type full_bs_search: :class:`bool`
+    """
+    def __init__(self, model, target, model_ligands=None, target_ligands=None,
+                 resnum_alignments=False, rename_ligand_chain=False,
+                 substructure_match=False, coverage_delta=0.2,
+                 max_symmetries=1e5, bs_radius=4.0, lddt_lp_radius=15.0,
+                 model_bs_radius=25, binding_sites_topn=100000,
+                 full_bs_search=False):
+
+        super().__init__(model, target, model_ligands = model_ligands,
+                         target_ligands = target_ligands,
+                         resnum_alignments = resnum_alignments,
+                         rename_ligand_chain = rename_ligand_chain,
+                         substructure_match = substructure_match,
+                         coverage_delta = coverage_delta,
+                         max_symmetries = max_symmetries)
+
+        self.bs_radius = bs_radius
+        self.lddt_lp_radius = lddt_lp_radius
+        self.model_bs_radius = model_bs_radius
+        self.binding_sites_topn = binding_sites_topn
+        self.full_bs_search = full_bs_search
+
+        # Residues that are in contact with a ligand => binding site
+        # defined as all residues with at least one atom within self.radius
+        # key: ligand.handle.hash_code, value: EntityView of whatever
+        # entity ligand belongs to
+        self._binding_sites = dict()
+
+        # cache for GetRepr chain mapping calls
+        self._repr = dict()
+
+        # lazily precomputed variables to speedup GetRepr chain mapping calls
+        # for localized GetRepr searches
+        self.__chem_mapping = None
+        self.__chem_group_alns = None
+        self.__ref_mdl_alns = None
+        self.__chain_mapping_mdl = None
+        self._get_repr_input = dict()
+
+        # update state decoding from parent with subclass specific stuff
+        self.state_decoding[10] = ("binding_site",
+                                   "No residues were in proximity of the "
+                                   "target ligand.")
+        self.state_decoding[11] = ("model_representation", "No representation "
+                                   "of the reference binding site was found in "
+                                   "the model, i.e. the binding site was not "
+                                   "modeled or the model ligand was positioned "
+                                   "too far in combination with "
+                                   "full_bs_search=False.")
+        self.state_decoding[20] = ("unknown",
+                                   "Unknown error occured in SCRMSDScorer")
+
+    def _compute(self, symmetries, target_ligand, model_ligand):
+        """ Implements interface from parent
+        """
+        # set default to invalid scores
+        best_rmsd_result = {"rmsd": None,
+                           "lddt_lp": None,
+                           "bs_ref_res": list(),
+                           "bs_ref_res_mapped": list(),
+                           "bs_mdl_res_mapped": list(),
+                           "bb_rmsd": None,
+                           "target_ligand": target_ligand,
+                           "model_ligand": model_ligand,
+                           "chain_mapping": dict(),
+                           "transform": geom.Mat4(),
+                           "inconsistent_residues": list()}
+
+        representations = self._get_repr(target_ligand, model_ligand)
+
+        for r in representations:
+            rmsd = _SCRMSD_symmetries(symmetries, model_ligand, 
+                                      target_ligand, transformation=r.transform)
+
+            if best_rmsd_result["rmsd"] is None or \
+               rmsd < best_rmsd_result["rmsd"]:
+                best_rmsd_result = {"rmsd": rmsd,
+                                    "lddt_lp": r.lDDT,
+                                    "bs_ref_res": r.substructure.residues,
+                                    "bs_ref_res_mapped": r.ref_residues,
+                                    "bs_mdl_res_mapped": r.mdl_residues,
+                                    "bb_rmsd": r.bb_rmsd,
+                                    "target_ligand": target_ligand,
+                                    "model_ligand": model_ligand,
+                                    "chain_mapping": r.GetFlatChainMapping(),
+                                    "transform": r.transform,
+                                    "inconsistent_residues":
+                                    r.inconsistent_residues}
+
+        target_ligand_state = 0
+        model_ligand_state = 0
+        pair_state = 0
+
+        if best_rmsd_result["rmsd"] is not None:
+            best_rmsd = best_rmsd_result["rmsd"]
+        else:
+            # try to identify error states
+            best_rmsd = np.nan
+            error_state = 20 # unknown error
+            N = self._get_target_binding_site(target_ligand).GetResidueCount() 
+            if N == 0:
+                pair_state = 6 # binding_site
+                target_ligand_state = 10
+            elif len(representations) == 0:
+                pair_state = 11
+
+        return (best_rmsd, pair_state, target_ligand_state, model_ligand_state,
+                best_rmsd_result)
+
+    def _score_dir(self):
+        """ Implements interface from parent
+        """
+        return '-'
+
+    def _get_repr(self, target_ligand, model_ligand):
+
+        key = None
+        if self.full_bs_search:
+            # all possible binding sites, independent from actual model ligand
+            key = (target_ligand.handle.hash_code, 0)
+        else:
+            key = (target_ligand.handle.hash_code,
+                   model_ligand.handle.hash_code)
+
+        if key not in self._repr:
+            ref_bs = self._get_target_binding_site(target_ligand)
+            if self.full_bs_search:
+                reprs = self._chain_mapper.GetRepr(
+                    ref_bs, self.model, inclusion_radius=self.lddt_lp_radius,
+                    topn=self.binding_sites_topn)
+            else:
+                repr_in = self._get_get_repr_input(model_ligand)
+                radius = self.lddt_lp_radius
+                reprs = self._chain_mapper.GetRepr(ref_bs, self.model,
+                                                  inclusion_radius=radius,
+                                                  topn=self.binding_sites_topn,
+                                                  chem_mapping_result=repr_in)
+            self._repr[key] = reprs
+
+        return self._repr[key]
+
+    def _get_target_binding_site(self, target_ligand):
+
+        if target_ligand.handle.hash_code not in self._binding_sites:
+
+            # create view of reference binding site
+            ref_residues_hashes = set() # helper to keep track of added residues
+            ignored_residue_hashes = {target_ligand.hash_code}
+            for ligand_at in target_ligand.atoms:
+                close_atoms = self.target.FindWithin(ligand_at.GetPos(),
+                                                     self.bs_radius)
+                for close_at in close_atoms:
+                    # Skip any residue not in the chain mapping target
+                    ref_res = close_at.GetResidue()
+                    h = ref_res.handle.GetHashCode()
+                    if h not in ref_residues_hashes and \
+                            h not in ignored_residue_hashes:
+                        view = self._chain_mapper.target.ViewForHandle(ref_res) 
+                        if view.IsValid():
+                            h = ref_res.handle.GetHashCode()
+                            ref_residues_hashes.add(h)
+                        elif ref_res.is_ligand:
+                            msg = f"Ignoring ligand {ref_res.qualified_name} "
+                            msg += "in binding site of "
+                            msg += str(target_ligand.qualified_name)
+                            LogWarning(msg)
+                            ignored_residue_hashes.add(h)
+                        elif ref_res.chem_type == mol.ChemType.WATERS:
+                            pass # That's ok, no need to warn
+                        else:
+                            msg = f"Ignoring residue {ref_res.qualified_name} "
+                            msg += "in binding site of "
+                            msg += str(target_ligand.qualified_name)
+                            LogWarning(msg)
+                            ignored_residue_hashes.add(h)
+
+            ref_bs = self.target.CreateEmptyView()
+            if ref_residues_hashes:
+                # reason for doing that separately is to guarantee same ordering
+                # of residues as in underlying entity. (Reorder by ResNum seems
+                # only available on ChainHandles)
+                for ch in self.target.chains:
+                    for r in ch.residues:
+                        if r.handle.GetHashCode() in ref_residues_hashes:
+                            ref_bs.AddResidue(r, mol.ViewAddFlag.INCLUDE_ALL)
+                if len(ref_bs.residues) == 0:
+                    raise RuntimeError("Failed to add proximity residues to "
+                                       "the reference binding site entity")
+
+            self._binding_sites[target_ligand.handle.hash_code] = ref_bs
+
+        return self._binding_sites[target_ligand.handle.hash_code]
+
+    @property
+    def _chem_mapping(self):
+        if self.__chem_mapping is None:
+            self.__chem_mapping, self.__chem_group_alns, \
+            self.__chain_mapping_mdl = \
+            self._chain_mapper.GetChemMapping(self.model)
+        return self.__chem_mapping
+
+    @property
+    def _chem_group_alns(self):
+        if self.__chem_group_alns is None:   
+            self.__chem_mapping, self.__chem_group_alns, \
+            self.__chain_mapping_mdl = \
+            self._chain_mapper.GetChemMapping(self.model)
+        return self.__chem_group_alns
+
+    @property
+    def _ref_mdl_alns(self):
+        if self.__ref_mdl_alns is None:
+            self.__ref_mdl_alns = \
+            chain_mapping._GetRefMdlAlns(self._chain_mapper.chem_groups,
+                                    self._chain_mapper.chem_group_alignments,
+                                    self._chem_mapping,
+                                    self._chem_group_alns)
+        return self.__ref_mdl_alns
+  
+    @property
+    def _chain_mapping_mdl(self):
+        if self.__chain_mapping_mdl is None:   
+            self.__chem_mapping, self.__chem_group_alns, \
+            self.__chain_mapping_mdl = \
+            self._chain_mapper.GetChemMapping(self.model)
+        return self.__chain_mapping_mdl
+
+    def _get_get_repr_input(self, mdl_ligand):
+        if mdl_ligand.handle.hash_code not in self._get_repr_input:
+
+            # figure out what chains in the model are in contact with the ligand
+            # that may give a non-zero contribution to lDDT in
+            # chain_mapper.GetRepr
+            radius = self.model_bs_radius
+            chains = set()
+            for at in mdl_ligand.atoms:
+                close_atoms = self._chain_mapping_mdl.FindWithin(at.GetPos(),
+                                                                 radius)
+                for close_at in close_atoms:
+                    chains.add(close_at.GetChain().GetName())
+
+            if len(chains) > 0:
+
+                # the chain mapping model which only contains close chains
+                query = "cname="
+                query += ','.join([mol.QueryQuoteName(x) for x in chains])
+                mdl = self._chain_mapping_mdl.Select(query)
+
+                # chem mapping which is reduced to the respective chains
+                chem_mapping = list()
+                for m in self._chem_mapping:
+                    chem_mapping.append([x for x in m if x in chains]) 
+
+                self._get_repr_input[mdl_ligand.handle.hash_code] = \
+                (mdl, chem_mapping)
+
+            else:
+                self._get_repr_input[mdl_ligand.handle.hash_code] = \
+                (self._chain_mapping_mdl.CreateEmptyView(),
+                 [list() for _ in self._chem_mapping])
+
+        return (self._get_repr_input[mdl_ligand.hash_code][1],
+                self._chem_group_alns,
+                self._get_repr_input[mdl_ligand.hash_code][0])
+
+
+def SCRMSD(model_ligand, target_ligand, transformation=geom.Mat4(),
+           substructure_match=False, max_symmetries=1e6):
+    """Calculate symmetry-corrected RMSD.
+
+    Binding site superposition must be computed separately and passed as
+    `transformation`.
+
+    :param model_ligand: The model ligand
+    :type model_ligand: :class:`ost.mol.ResidueHandle` or
+                        :class:`ost.mol.ResidueView`
+    :param target_ligand: The target ligand
+    :type target_ligand: :class:`ost.mol.ResidueHandle` or
+                         :class:`ost.mol.ResidueView`
+    :param transformation: Optional transformation to apply on each atom
+                           position of model_ligand.
+    :type transformation: :class:`ost.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:`ost.mol.alg.ligand_scoring_base.NoSymmetryError` when no
+             symmetry can be found,
+             :class:`ost.mol.alg.ligand_scoring_base.DisconnectedGraphError`
+             when ligand graph is disconnected,
+             :class:`ost.mol.alg.ligand_scoring_base.TooManySymmetriesError`
+             when more than *max_symmetries* isomorphisms are found.
+    """
+
+    symmetries = ligand_scoring_base.ComputeSymmetries(model_ligand,
+                                        target_ligand,
+                                        substructure_match=substructure_match,
+                                        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. """
+
+    # setup numpy positions for model ligand and apply transformation
+    mdl_ligand_pos = np.ones((model_ligand.GetAtomCount(), 4))
+    for a_idx, a in enumerate(model_ligand.atoms):
+        p = a.GetPos()
+        mdl_ligand_pos[a_idx, 0] = p[0]
+        mdl_ligand_pos[a_idx, 1] = p[1]
+        mdl_ligand_pos[a_idx, 2] = p[2]
+    np_transformation = np.zeros((4,4))
+    for i in range(4):
+        for j in range(4):
+            np_transformation[i,j] = transformation[i,j]
+    mdl_ligand_pos = mdl_ligand_pos.dot(np_transformation.T)[:,:3]
+
+    # setup numpy positions for target ligand
+    trg_ligand_pos = np.zeros((target_ligand.GetAtomCount(), 3))
+    for a_idx, a in enumerate(target_ligand.atoms):
+        p = a.GetPos()
+        trg_ligand_pos[a_idx, 0] = p[0]
+        trg_ligand_pos[a_idx, 1] = p[1]
+        trg_ligand_pos[a_idx, 2] = p[2]
+
+    # position matrices to iterate symmetries
+    # there is a guarantee that
+    # target_ligand.GetAtomCount() <= model_ligand.GetAtomCount()
+    # and that each target ligand atom is part of every symmetry
+    # => target_ligand.GetAtomCount() is size of both position matrices
+    rmsd_mdl_pos = np.zeros((target_ligand.GetAtomCount(), 3))
+    rmsd_trg_pos = np.zeros((target_ligand.GetAtomCount(), 3))
+
+    # iterate symmetries and find the one with lowest RMSD
+    best_rmsd = np.inf
+    for i, (trg_sym, mdl_sym) in enumerate(symmetries):
+        for idx, (mdl_anum, trg_anum) in enumerate(zip(mdl_sym, trg_sym)):
+            rmsd_mdl_pos[idx,:] = mdl_ligand_pos[mdl_anum, :]
+            rmsd_trg_pos[idx,:] = trg_ligand_pos[trg_anum, :]
+        rmsd = np.sqrt(((rmsd_mdl_pos - rmsd_trg_pos)**2).sum(-1).mean())
+        if rmsd < best_rmsd:
+            best_rmsd = rmsd
+
+    return best_rmsd
+
+# specify public interface
+__all__ = ('SCRMSDScorer', 'SCRMSD')
diff --git a/modules/mol/alg/pymod/qsscore.py b/modules/mol/alg/pymod/qsscore.py
index 9b95f56fbf6c4802fa110b044f183c826e3a7ed1..2c98d9fa71cf936854cf6838ad779f634372ea5c 100644
--- a/modules/mol/alg/pymod/qsscore.py
+++ b/modules/mol/alg/pymod/qsscore.py
@@ -213,11 +213,12 @@ class QSScorerResult:
       from `Xu et al. 2009 <https://dx.doi.org/10.1016%2Fj.jmb.2008.06.002>`_.
     """
     def __init__(self, weighted_scores, weight_sum, weight_extra_mapped,
-                 weight_extra_all):
+                 weight_extra_all, complete_mapping):
         self._weighted_scores = weighted_scores
         self._weight_sum = weight_sum
         self._weight_extra_mapped = weight_extra_mapped
         self._weight_extra_all = weight_extra_all
+        self._complete_mapping = complete_mapping
 
     @property
     def weighted_scores(self):
@@ -251,16 +252,39 @@ class QSScorerResult:
         """
         return self._weight_extra_all
 
+    @property
+    def complete_mapping(self):
+        """ Whether the underlying mapping of the scored assemblies is complete
+
+        In other words: If they have the same stoichiometry. This is relevant
+        for :attr:`~QS_best` and :attr:`~QS_global` in case of no contacts in
+        any of the scored entities.
+
+        :type: :class:`bool`
+        """
+        return self._complete_mapping
+
     @property
     def QS_best(self):
         """ QS_best - the actual score as described in formula section above
 
+        If there are no contacts observed in any of the scored entities this
+        score is 1.0 if we're comparing structures with
+        :attr:`~complete_mapping`, 0.0 otherwise. In the example of two
+        monomers, no contacts can be observed but they exactly match in terms
+        of quaternary structure. Thus a perfect score. In terms of higher order
+        structure that becomes a bit more abstract but in principle they still
+        have the exact same quaternary structure if they match in stoichiometry
+        but have no single contact.
+
         :type: :class:`float`
         """
         nominator = self.weighted_scores
         denominator = self.weight_sum + self.weight_extra_mapped
         if denominator != 0.0:
             return nominator/denominator
+        elif self.complete_mapping:
+            return 1.0
         else:
             return 0.0
 
@@ -268,12 +292,23 @@ class QSScorerResult:
     def QS_global(self):
         """ QS_global - the actual score as described in formula section above
 
+        If there are no contacts observed in any of the scored entities this
+        score is 1.0 if we're comparing structures with
+        :attr:`~complete_mapping`, 0.0 otherwise. In the example of two
+        monomers, no contacts can be observed but they exactly match in terms
+        of quaternary structure. Thus a perfect score. In terms of higher order
+        structure that becomes a bit more abstract but in principle they still
+        have the exact same quaternary structure if they match in stoichiometry
+        but have no single contact.
+
         :type: :class:`float`
         """
         nominator = self.weighted_scores
         denominator = self.weight_sum + self.weight_extra_all
         if denominator != 0.0:
             return nominator/denominator
+        elif self.complete_mapping:
+            return 1.0
         else:
             return 0.0
 
@@ -453,6 +488,11 @@ class QSScorer:
         This only works for interfaces that are computed in :func:`Score`, i.e.
         interfaces for which the alignments are set up correctly.
 
+        As all specified chains must be present, the mapping is considered
+        complete which affects
+        :attr:`QSScorerResult.QS_global`/:attr:`QSScorerResult.QS_best` in
+        edge cases of no observed contacts.
+
         :param trg_ch1: Name of first interface chain in target
         :type trg_ch1: :class:`str`
         :param trg_ch2: Name of second interface chain in target
@@ -480,7 +520,10 @@ class QSScorer:
         trg_int = (trg_ch1, trg_ch2)
         mdl_int = (mdl_ch1, mdl_ch2)
         a, b, c, d = self._MappedInterfaceScores(trg_int, mdl_int)
-        return QSScorerResult(a, b, c, d)
+
+        # complete_mapping is True by definition, as the requested chain pairs
+        # are both present
+        return QSScorerResult(a, b, c, d, True)
 
     def FromFlatMapping(self, flat_mapping):
         """ Same as :func:`Score` but with flat mapping
@@ -526,8 +569,16 @@ class QSScorer:
                 else:
                     weight_extra_all += self._InterfacePenalty2(int2)
 
+        trg_chains = sorted(self.qsent1.chain_names) # should be sorted already
+        mdl_chains = sorted(self.qsent2.chain_names) # should be sorted already
+        mapped_trg_chains = sorted(flat_mapping.keys())
+        mapped_mdl_chains = sorted(flat_mapping.values())
+        trg_complete = trg_chains == mapped_trg_chains
+        mdl_complete = mdl_chains == mapped_mdl_chains
+        complete_mapping = trg_complete and mdl_complete
+
         return QSScorerResult(weighted_scores, weight_sum, weight_extra_mapped,
-                              weight_extra_all)
+                              weight_extra_all, complete_mapping)
 
     def _MappedInterfaceScores(self, int1, int2):
         key_one = (int1, int2)
@@ -700,4 +751,4 @@ class QSScorer:
         return penalty
 
 # specify public interface
-__all__ = ('QSEntity', 'QSScorer')
+__all__ = ('QSEntity', 'QSScorer', 'QSScorerResult')
diff --git a/modules/mol/alg/pymod/scoring.py b/modules/mol/alg/pymod/scoring.py
index 0f8e3ee560849f6fb60d60c8a07f663e8a8fe822..4444e463709703042b6395da3c866804cd971237 100644
--- a/modules/mol/alg/pymod/scoring.py
+++ b/modules/mol/alg/pymod/scoring.py
@@ -5,6 +5,7 @@ from ost import io
 from ost import conop
 from ost import settings
 from ost import geom
+from ost import LogScript, LogInfo, LogDebug
 from ost.mol.alg import lddt
 from ost.mol.alg import qsscore
 from ost.mol.alg import chain_mapping
@@ -13,6 +14,8 @@ from ost.mol.alg import dockq
 from ost.mol.alg.lddt import lDDTScorer
 from ost.mol.alg.qsscore import QSScorer
 from ost.mol.alg.contact_score import ContactScorer
+from ost.mol.alg.contact_score import ContactEntity
+from ost.mol.alg import GDT
 from ost.mol.alg import Molck, MolckSettings
 from ost import bindings
 from ost.bindings import cadscore
@@ -121,7 +124,14 @@ class Scorer:
     :param custom_mapping: Provide custom chain mapping between *model* and
                            *target*. Dictionary with target chain names as key
                            and model chain names as value.
+                           :attr:`~mapping` is constructed from this.
     :type custom_mapping: :class:`dict`
+    :param custom_rigid_mapping: Provide custom chain mapping between *model*
+                                 and *target*. Dictionary with target chain
+                                 names as key and model chain names as value.
+                                 :attr:`~rigid_mapping` is constructed from
+                                 this.
+    :type custom_rigid_mapping: :class:`dict`
     :param usalign_exec: Explicit path to USalign executable used to compute
                          TM-score. If not given, TM-score will be computed
                          with OpenStructure internal copy of USalign code.
@@ -137,9 +147,9 @@ class Scorer:
                         A structure with stoichiometry A6B2 would be
                         6!*2! = 1440 etc.
     :type n_max_naive: :class:`int`
-    :param oum: Override USalign Mapping. Inject mapping of :class:`Scorer`
-                object into USalign to compute TM-score. Experimental feature
-                with limitations.
+    :param oum: Override USalign Mapping. Inject rigid_mapping of
+                :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
@@ -162,12 +172,43 @@ class Scorer:
                            produce high sequence identity alignments by pure
                            chance.
     :type min_nuc_length: :class:`int`
+    :param lddt_add_mdl_contacts: lDDT specific flag. Only using contacts in
+                                  lDDT that are within a certain distance 
+                                  threshold in the target does not penalize
+                                  for added model contacts. If set to True, this
+                                  flag will also consider target contacts
+                                  that are within the specified distance
+                                  threshold in the model but not necessarily in
+                                  the target. No contact will be added if the
+                                  respective atom pair is not resolved in the
+                                  target.
+    :type lddt_add_mdl_contacts: :class:`bool`
+    :param dockq_capri_peptide: Flag that changes two things in the way DockQ
+                                and its underlying scores are computed which is
+                                proposed by the CAPRI community when scoring
+                                peptides (PMID: 31886916).
+                                ONE: Two residues are considered in contact if 
+                                any of their atoms is within 5A. This is
+                                relevant for fnat and fnonat scores. CAPRI
+                                suggests to lower this threshold to 4A for
+                                protein-peptide interactions.
+                                TWO: irmsd is computed on interface residues. A
+                                residue is defined as interface residue if any
+                                of its atoms is within 10A of another chain.
+                                CAPRI suggests to lower the default of 10A to
+                                8A in combination with only considering CB atoms
+                                for protein-peptide interactions.
+                                This flag has no influence on patch_dockq
+                                scores.
+    :type dockq_capri_peptide: :class:`bool`
     """
     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, min_pep_length = 6, min_nuc_length = 4):
+                 custom_mapping=None, custom_rigid_mapping=None,
+                 usalign_exec = None, lddt_no_stereochecks=False,
+                 n_max_naive=40320, oum=False, min_pep_length = 6,
+                 min_nuc_length = 4, lddt_add_mdl_contacts=False,
+                 dockq_capri_peptide=False):
 
         self._target_orig = target
         self._model_orig = model
@@ -191,6 +232,7 @@ class Scorer:
                                            colored=False,
                                            map_nonstd_res=True,
                                            assign_elem=True)
+        LogScript("Cleaning up input structures")
         Molck(self._model, conop.GetDefaultLib(), molck_settings)
         Molck(self._target, conop.GetDefaultLib(), molck_settings)
         self._model = self._model.Select("peptide=True or nucleotide=True")
@@ -254,6 +296,8 @@ class Scorer:
         self.oum = oum
         self.min_pep_length = min_pep_length
         self.min_nuc_length = min_nuc_length
+        self.lddt_add_mdl_contacts = lddt_add_mdl_contacts
+        self.dockq_capri_peptide = dockq_capri_peptide
 
         # lazily evaluated attributes
         self._stereochecked_model = None
@@ -266,6 +310,7 @@ class Scorer:
         self._target_bad_angles = None
         self._chain_mapper = None
         self._mapping = None
+        self._rigid_mapping = None
         self._model_interface_residues = None
         self._target_interface_residues = None
         self._aln = None
@@ -283,6 +328,7 @@ class Scorer:
         self._local_lddt = None
         self._bb_lddt = None
         self._bb_local_lddt = None
+        self._ilddt = None
 
         self._qs_global = None
         self._qs_best = None
@@ -328,6 +374,18 @@ class Scorer:
         self._transformed_mapped_model_pos = None
         self._n_target_not_mapped = None
         self._transform = None
+
+        self._rigid_mapped_target_pos = None
+        self._rigid_mapped_model_pos = None
+        self._rigid_transformed_mapped_model_pos = None
+        self._rigid_n_target_not_mapped = None
+        self._rigid_transform = None
+
+        self._gdt_05 = None
+        self._gdt_1 = None
+        self._gdt_2 = None
+        self._gdt_4 = None
+        self._gdt_8 = None
         self._gdtts = None
         self._gdtha = None
         self._rmsd = None
@@ -342,7 +400,12 @@ class Scorer:
         self._usalign_mapping = None
 
         if custom_mapping is not None:
-            self._set_custom_mapping(custom_mapping)
+            self._mapping = self._construct_custom_mapping(custom_mapping)
+
+        if custom_rigid_mapping is not None:
+            self._rigid_mapping = \
+            self._construct_custom_mapping(custom_rigid_mapping)
+        LogDebug("Scorer sucessfully initialized")
 
     @property
     def model(self):
@@ -523,14 +586,31 @@ class Scorer:
     def mapping(self):
         """ Full chain mapping result for :attr:`target`/:attr:`model`
 
+        Computed with :func:`ost.mol.alg.ChainMapper.GetMapping`
+
         :type: :class:`ost.mol.alg.chain_mapping.MappingResult` 
         """
         if self._mapping is None:
+            LogScript("Computing chain mapping")
             self._mapping = \
             self.chain_mapper.GetMapping(self.model,
                                          n_max_naive = self.n_max_naive)
         return self._mapping
 
+    @property
+    def rigid_mapping(self):
+        """ Full chain mapping result for :attr:`target`/:attr:`model`
+
+        Computed with :func:`ost.mol.alg.ChainMapper.GetRMSDMapping`
+
+        :type: :class:`ost.mol.alg.chain_mapping.MappingResult` 
+        """
+        if self._rigid_mapping is None:
+            LogScript("Computing rigid chain mapping")
+            self._rigid_mapping = \
+            self.chain_mapper.GetRMSDMapping(self.model)
+        return self._rigid_mapping
+
     @property
     def model_interface_residues(self):
         """ Interface residues in :attr:`~model`
@@ -664,6 +744,24 @@ class Scorer:
             self._compute_bb_lddt()
         return self._bb_local_lddt
 
+    @property
+    def ilddt(self):
+        """ Global interface lDDT score in range [0.0, 1.0]
+
+        This is lDDT only based on inter-chain contacts. Value is None if no
+        such contacts are present. For example if we're dealing with a monomer.
+        Computed based on :attr:`~stereochecked_model` and :attr:`~mapping` for
+        chain mapping.
+
+        :type: :class:`float`
+        """
+        if self._ilddt is None:
+            # the whole None business kind of invalidates the idea of lazy
+            # evaluation. The assumption is that this is called only once...
+            self._compute_ilddt()
+        return self._ilddt
+    
+
     @property
     def qs_global(self):
         """  Global QS-score
@@ -976,18 +1074,32 @@ class Scorer:
     def dockq_target_interfaces(self):
         """ Interfaces in :attr:`target` that are relevant for DockQ
 
-        In principle a subset of :attr:`~contact_target_interfaces` that only
-        contains peptide sequences. Chain names are lexicographically sorted.
+        All interfaces in :attr:`~target` with non-zero contacts that are
+        relevant for DockQ. Chain names are lexicographically sorted.
 
         :type: :class:`list` of :class:`tuple` with 2 elements each:
                (trg_ch1, trg_ch2)
         """
         if self._dockq_target_interfaces is None:
-            self._dockq_target_interfaces = list()
+            
+            # interacting chains are identified with ContactEntity
+            contact_d = 5.0
+            if self.dockq_capri_peptide:
+                contact_d = 4.0
+            cent = ContactEntity(self.target, contact_mode = "aa",
+                                 contact_d = contact_d)
+
+            # fetch lexicographically sorted interfaces
+            interfaces = cent.interacting_chains
+            interfaces = [(min(x[0],x[1]), max(x[0],x[1])) for x in interfaces]
+
+            # select the ones with only peptides involved
             pep_seqs = set([s.GetName() for s in self.chain_mapper.polypep_seqs])
-            for interface in self.contact_target_interfaces:
+            self._dockq_target_interfaces = list()
+            for interface in interfaces:
                 if interface[0] in pep_seqs and interface[1] in pep_seqs:
                     self._dockq_target_interfaces.append(interface)
+
         return self._dockq_target_interfaces
 
     @property
@@ -1211,57 +1323,198 @@ class Scorer:
         return self._transform
 
     @property
-    def gdtts(self):
-        """ GDT with thresholds: 8.0A, 4.0A, 2.0A and 1.0A
+    def rigid_mapped_target_pos(self):
+        """ Mapped representative positions in target
 
-        Computed on :attr:`~transformed_mapped_model_pos` and
-        :attr:`mapped_target_pos`
+        Thats CA positions for peptide residues and C3' positions for
+        nucleotides. Has same length as :attr:`~rigid_mapped_model_pos` and mapping
+        is based on :attr:`~rigid_mapping`.
 
-        :type: :class:`float`
+        :type: :class:`ost.geom.Vec3List`
         """
-        if self._gdtts is None:
-            n = \
-            self.mapped_target_pos.GetGDTTS(self.transformed_mapped_model_pos,
-                                            norm=False)
-            n_full = 4*len(self.mapped_target_pos) + 4*self.n_target_not_mapped
+        if self._rigid_mapped_target_pos is None:
+            self._extract_rigid_mapped_pos()
+        return self._rigid_mapped_target_pos
+
+    @property
+    def rigid_mapped_model_pos(self):
+        """ Mapped representative positions in model
+
+        Thats CA positions for peptide residues and C3' positions for
+        nucleotides. Has same length as :attr:`~mapped_target_pos` and mapping
+        is based on :attr:`~rigid_mapping`.
+
+        :type: :class:`ost.geom.Vec3List`
+        """
+        if self._rigid_mapped_model_pos is None:
+            self._extract_rigid_mapped_pos()
+        return self._rigid_mapped_model_pos
+
+    @property
+    def rigid_transformed_mapped_model_pos(self):
+        """ :attr:`~rigid_mapped_model_pos` with :attr:`~rigid_transform` applied
+
+        :type: :class:`ost.geom.Vec3List`
+        """
+        if self._rigid_transformed_mapped_model_pos is None:
+            self._rigid_transformed_mapped_model_pos = \
+            geom.Vec3List(self.rigid_mapped_model_pos)
+            self._rigid_transformed_mapped_model_pos.ApplyTransform(self.rigid_transform)
+        return self._rigid_transformed_mapped_model_pos
+
+    @property
+    def rigid_n_target_not_mapped(self):
+        """ Number of target residues which have no rigid mapping to model
+
+        :type: :class:`int`
+        """
+        if self._rigid_n_target_not_mapped is None:
+            self._extract_rigid_mapped_pos()
+        return self._rigid_n_target_not_mapped
+
+    @property
+    def rigid_transform(self):
+        """ Transform: :attr:`~rigid_mapped_model_pos` onto :attr:`~rigid_mapped_target_pos`
+
+        Computed using Kabsch minimal rmsd algorithm
+
+        :type: :class:`ost.geom.Mat4`
+        """
+        if self._rigid_transform is None:
+            try:
+                res = mol.alg.SuperposeSVD(self.rigid_mapped_model_pos,
+                                           self.rigid_mapped_target_pos)
+                self._rigid_transform = res.transformation
+            except:
+                self._rigid_transform = geom.Mat4()
+        return self._rigid_transform
+
+    @property
+    def gdt_05(self):
+        """ Fraction CA (C3' for nucleotides) that can be superposed within 0.5A
+
+        Uses :attr:`~rigid_mapped_model_pos` and :attr:`~rigid_mapped_target_pos`.
+        Similar iterative algorithm as LGA tool
+
+        :type: :class:`float` 
+        """
+        if self._gdt_05 is None:
+            n, m = GDT(self.rigid_mapped_model_pos, self.rigid_mapped_target_pos, 7, 1000, 0.5)
+            n_full = len(self.rigid_mapped_target_pos) + self.rigid_n_target_not_mapped
+            if n_full > 0:
+                self._gdt_05 = float(n) / n_full
+            else:
+                self._gdt_05 = 0.0
+        return self._gdt_05
+
+    @property
+    def gdt_1(self):
+        """ Fraction CA (C3' for nucleotides) that can be superposed within 1.0A
+
+        Uses :attr:`~rigid_mapped_model_pos` and :attr:`~rigid_mapped_target_pos`.
+        Similar iterative algorithm as LGA tool
+
+        :type: :class:`float` 
+        """
+        if self._gdt_1 is None:
+            n, m = GDT(self.rigid_mapped_model_pos, self.rigid_mapped_target_pos, 7, 1000, 1.0)
+            n_full = len(self.rigid_mapped_target_pos) + self.rigid_n_target_not_mapped
+            if n_full > 0:
+                self._gdt_1 = float(n) / n_full
+            else:
+                self._gdt_1 = 0.0
+        return self._gdt_1
+
+    @property
+    def gdt_2(self):
+        """ Fraction CA (C3' for nucleotides) that can be superposed within 2.0A
+
+        Uses :attr:`~rigid_mapped_model_pos` and :attr:`~rigid_mapped_target_pos`.
+        Similar iterative algorithm as LGA tool
+
+
+        :type: :class:`float` 
+        """
+        if self._gdt_2 is None:
+            n, m = GDT(self.rigid_mapped_model_pos, self.rigid_mapped_target_pos, 7, 1000, 2.0)
+            n_full = len(self.rigid_mapped_target_pos) + self.rigid_n_target_not_mapped
+            if n_full > 0:
+                self._gdt_2 = float(n) / n_full
+            else:
+                self._gdt_2 = 0.0
+        return self._gdt_2
+
+    @property
+    def gdt_4(self):
+        """ Fraction CA (C3' for nucleotides) that can be superposed within 4.0A
+
+        Uses :attr:`~rigid_mapped_model_pos` and :attr:`~rigid_mapped_target_pos`.
+        Similar iterative algorithm as LGA tool
+
+        :type: :class:`float` 
+        """
+        if self._gdt_4 is None:
+            n, m = GDT(self.rigid_mapped_model_pos, self.rigid_mapped_target_pos, 7, 1000, 4.0)
+            n_full = len(self.rigid_mapped_target_pos) + self.rigid_n_target_not_mapped
             if n_full > 0:
-                self._gdtts = float(n) / n_full
+                self._gdt_4 = float(n) / n_full
             else:
-                self._gdtts = 0.0
+                self._gdt_4 = 0.0
+        return self._gdt_4
+
+    @property
+    def gdt_8(self):
+        """ Fraction CA (C3' for nucleotides) that can be superposed within 8.0A
+
+        Similar iterative algorithm as LGA tool
+
+        :type: :class:`float` 
+        """
+        if self._gdt_8 is None:
+            n, m = GDT(self.rigid_mapped_model_pos, self.rigid_mapped_target_pos, 7, 1000, 8.0)
+            n_full = len(self.rigid_mapped_target_pos) + self.rigid_n_target_not_mapped
+            if n_full > 0:
+                self._gdt_8 = float(n) / n_full
+            else:
+                self._gdt_8 = 0.0
+        return self._gdt_8
+    
+
+    @property
+    def gdtts(self):
+        """ avg GDT with thresholds: 8.0A, 4.0A, 2.0A and 1.0A
+
+        :type: :class:`float`
+        """
+        if self._gdtts is None:
+            LogScript("Computing GDT-TS score")
+            self._gdtts = (self.gdt_1 + self.gdt_2 + self.gdt_4 + self.gdt_8) / 4
         return self._gdtts
 
     @property
     def gdtha(self):
-        """ GDT with thresholds: 4.0A, 2.0A, 1.0A and 0.5A
-
-        Computed on :attr:`~transformed_mapped_model_pos` and
-        :attr:`mapped_target_pos`
+        """ avg GDT with thresholds: 4.0A, 2.0A, 1.0A and 0.5A
 
         :type: :class:`float`
         """
         if self._gdtha is None:
-            n = \
-            self.mapped_target_pos.GetGDTHA(self.transformed_mapped_model_pos,
-                                            norm=False)
-            n_full = 4*len(self.mapped_target_pos) + 4*self.n_target_not_mapped
-            if n_full > 0:
-                self._gdtha = float(n) / n_full
-            else:
-                self._gdtha = 0.0
+            LogScript("Computing GDT-HA score")
+            self._gdtha = (self.gdt_05 + self.gdt_1 + self.gdt_2 + self.gdt_4) / 4
         return self._gdtha
 
     @property
     def rmsd(self):
         """ RMSD
 
-        Computed on :attr:`~transformed_mapped_model_pos` and
-        :attr:`mapped_target_pos`
+        Computed on :attr:`~rigid_transformed_mapped_model_pos` and
+        :attr:`rigid_mapped_target_pos`
 
         :type: :class:`float`
         """
         if self._rmsd is None:
+            LogScript("Computing RMSD")
             self._rmsd = \
-            self.mapped_target_pos.GetRMSD(self.transformed_mapped_model_pos)
+            self.rigid_mapped_target_pos.GetRMSD(self.rigid_transformed_mapped_model_pos)
         return self._rmsd
 
     @property
@@ -1368,14 +1621,14 @@ 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={mol.QueryQuoteName(cname)}"))
             trg_seqs[ch.GetName()] = s
         mdl_seqs = dict()
         for ch in model.chains:
             cname = ch.GetName()
             s = ''.join([r.one_letter_code for r in ch.residues])
             s = seq.CreateSequence(cname, s)
-            s.AttachView(model.Select(f"cname='{cname}'"))
+            s.AttachView(model.Select(f"cname={mol.QueryQuoteName(cname)}"))
             mdl_seqs[ch.GetName()] = s
 
         alns = list()
@@ -1413,6 +1666,7 @@ class Scorer:
                                                    self.stereochecked_model)
 
     def _compute_lddt(self):
+        LogScript("Computing all-atom lDDT")
         # lDDT requires a flat mapping with mdl_ch as key and trg_ch as value
         flat_mapping = self.mapping.GetFlatMapping(mdl_as_key=True)
 
@@ -1439,7 +1693,8 @@ class Scorer:
                                                chain_mapping = lddt_chain_mapping,
                                                residue_mapping = alns,
                                                check_resnames=False,
-                                               local_lddt_prop="lddt")[0]
+                                               local_lddt_prop="lddt",
+                                               add_mdl_contacts = self.lddt_add_mdl_contacts)[0]
             local_lddt = dict()
             for r in self.model.residues:
                 cname = r.GetChain().GetName()
@@ -1462,7 +1717,8 @@ class Scorer:
                                                chain_mapping = lddt_chain_mapping,
                                                residue_mapping = stereochecked_alns,
                                                check_resnames=False,
-                                               local_lddt_prop="lddt")[0]
+                                               local_lddt_prop="lddt",
+                                               add_mdl_contacts = self.lddt_add_mdl_contacts)[0]
             local_lddt = dict()
             for r in self.model.residues:
                 cname = r.GetChain().GetName()
@@ -1499,7 +1755,7 @@ class Scorer:
         self._local_lddt = local_lddt
 
     def _compute_bb_lddt(self):
-
+        LogScript("Computing backbone lDDT")
         # make alignments accessible by mdl seq name
         alns = dict()
         for aln in self.aln:
@@ -1517,7 +1773,8 @@ class Scorer:
                                               chain_mapping = lddt_chain_mapping,
                                               residue_mapping = alns,
                                               check_resnames=False,
-                                              local_lddt_prop="bb_lddt")[0]
+                                              local_lddt_prop="bb_lddt",
+                                              add_mdl_contacts = self.lddt_add_mdl_contacts)[0]
         local_lddt = dict()
         for r in self.model.residues:
             cname = r.GetChain().GetName()
@@ -1534,12 +1791,53 @@ class Scorer:
         self._bb_lddt = lddt_score
         self._bb_local_lddt = local_lddt
 
+    def _compute_ilddt(self):
+        LogScript("Computing all-atom ilDDT")
+        # lDDT requires a flat mapping with mdl_ch as key and trg_ch as value
+        flat_mapping = self.mapping.GetFlatMapping(mdl_as_key=True)
+
+        if self.lddt_no_stereochecks:
+            alns = dict()
+            for aln in self.aln:
+                mdl_seq = aln.GetSequence(1)
+                alns[mdl_seq.name] = aln
+            lddt_chain_mapping = dict()
+            for mdl_ch, trg_ch in flat_mapping.items():
+                if mdl_ch in alns:
+                    lddt_chain_mapping[mdl_ch] = trg_ch
+            self._ilddt = self.lddt_scorer.lDDT(self.model,
+                                                chain_mapping = lddt_chain_mapping,
+                                                residue_mapping = alns,
+                                                check_resnames=False,
+                                                local_lddt_prop="lddt",
+                                                add_mdl_contacts = self.lddt_add_mdl_contacts,
+                                                no_intrachain=True)[0]
+        else:
+            alns = dict()
+            for aln in self.stereochecked_aln:
+                mdl_seq = aln.GetSequence(1)
+                alns[mdl_seq.name] = aln
+            lddt_chain_mapping = dict()
+            for mdl_ch, trg_ch in flat_mapping.items():
+                if mdl_ch in alns:
+                    lddt_chain_mapping[mdl_ch] = trg_ch
+            self._ilddt = self.lddt_scorer.lDDT(self.stereochecked_model,
+                                                chain_mapping = lddt_chain_mapping,
+                                                residue_mapping = alns,
+                                                check_resnames=False,
+                                                local_lddt_prop="lddt",
+                                                add_mdl_contacts = self.lddt_add_mdl_contacts,
+                                                no_intrachain=True)[0]
+
+
     def _compute_qs(self):
+        LogScript("Computing global QS-score")
         qs_score_result = self.qs_scorer.Score(self.mapping.mapping)
         self._qs_global = qs_score_result.QS_global
         self._qs_best = qs_score_result.QS_best
 
     def _compute_per_interface_qs_scores(self):
+        LogScript("Computing per-interface QS-score")
         self._per_interface_qs_global = list()
         self._per_interface_qs_best = list()
 
@@ -1554,6 +1852,7 @@ class Scorer:
             self._per_interface_qs_global.append(qs_res.QS_global)
 
     def _compute_ics_scores(self):
+        LogScript("Computing ICS scores")
         contact_scorer_res = self.contact_scorer.ScoreICS(self.mapping.mapping)
         self._ics_precision = contact_scorer_res.precision
         self._ics_recall = contact_scorer_res.recall
@@ -1579,6 +1878,7 @@ class Scorer:
                 self._per_interface_ics.append(None)
 
     def _compute_ips_scores(self):
+        LogScript("Computing IPS scores")
         contact_scorer_res = self.contact_scorer.ScoreIPS(self.mapping.mapping)
         self._ips_precision = contact_scorer_res.precision
         self._ips_recall = contact_scorer_res.recall
@@ -1605,6 +1905,7 @@ class Scorer:
                 self._per_interface_ips.append(None)
 
     def _compute_dockq_scores(self):
+        LogScript("Computing DockQ")
         # lists with values in contact_target_interfaces
         self._dockq_scores = list()
         self._fnat = list()
@@ -1627,9 +1928,17 @@ class Scorer:
             mdl_ch2 = interface[3]
             aln1 = dockq_alns[(trg_ch1, mdl_ch1)]
             aln2 = dockq_alns[(trg_ch2, mdl_ch2)]
-            res = dockq.DockQ(self.model, self.target, mdl_ch1, mdl_ch2,
-                              trg_ch1, trg_ch2, ch1_aln=aln1,
-                              ch2_aln=aln2)
+            if self.dockq_capri_peptide:
+                res = dockq.DockQ(self.model, self.target, mdl_ch1, mdl_ch2,
+                                  trg_ch1, trg_ch2, ch1_aln=aln1,
+                                  ch2_aln=aln2, contact_dist_thresh = 4.0,
+                                  interface_dist_thresh=8.0,
+                                  interface_cb = True)
+            else:
+                res = dockq.DockQ(self.model, self.target, mdl_ch1, mdl_ch2,
+                                  trg_ch1, trg_ch2, ch1_aln=aln1,
+                                  ch2_aln=aln2)
+
             self._fnat.append(res["fnat"])
             self._fnonnat.append(res["fnonnat"])
             self._irmsd.append(res["irmsd"])
@@ -1650,8 +1959,17 @@ class Scorer:
                 # match for sure
                 trg_ch1 = interface[0]
                 trg_ch2 = interface[1]
-                res = dockq.DockQ(self.target, self.target,
-                                  trg_ch1, trg_ch2, trg_ch1, trg_ch2)
+
+                if self.dockq_capri_peptide:
+                    res = dockq.DockQ(self.target, self.target,
+                                      trg_ch1, trg_ch2, trg_ch1, trg_ch2,
+                                      contact_dist_thresh = 4.0,
+                                      interface_dist_thresh=8.0,
+                                      interface_cb = True)
+                else:
+                    res = dockq.DockQ(self.target, self.target,
+                                      trg_ch1, trg_ch2, trg_ch1, trg_ch2)
+
                 not_covered_counts.append(res["nnat"])
   
         # there are 4 types of combined scores
@@ -1701,6 +2019,35 @@ class Scorer:
             if ch.GetName() not in processed_trg_chains:
                 self._n_target_not_mapped += len(ch.residues)
 
+
+    def _extract_rigid_mapped_pos(self):
+        self._rigid_mapped_target_pos = geom.Vec3List()
+        self._rigid_mapped_model_pos = geom.Vec3List()
+        self._rigid_n_target_not_mapped = 0
+        processed_trg_chains = set()
+        for trg_ch, mdl_ch in self.rigid_mapping.GetFlatMapping().items():
+            processed_trg_chains.add(trg_ch)
+            aln = self.rigid_mapping.alns[(trg_ch, mdl_ch)]
+            for col in aln:
+                if col[0] != '-' and col[1] != '-':
+                    trg_res = col.GetResidue(0)
+                    mdl_res = col.GetResidue(1)
+                    trg_at = trg_res.FindAtom("CA")
+                    mdl_at = mdl_res.FindAtom("CA")
+                    if not trg_at.IsValid():
+                        trg_at = trg_res.FindAtom("C3'")
+                    if not mdl_at.IsValid():
+                        mdl_at = mdl_res.FindAtom("C3'")
+                    self._rigid_mapped_target_pos.append(trg_at.GetPos())
+                    self._rigid_mapped_model_pos.append(mdl_at.GetPos())
+                elif col[0] != '-':
+                    self._rigid_n_target_not_mapped += 1
+        # count number of trg residues from non-mapped chains
+        for ch in self.rigid_mapping.target.chains:
+            if ch.GetName() not in processed_trg_chains:
+                self._rigid_n_target_not_mapped += len(ch.residues)
+
+
     def _compute_cad_score(self):
         if not self.resnum_alignments:
             raise RuntimeError("CAD score computations rely on residue numbers "
@@ -1708,6 +2055,7 @@ class Scorer:
                                "chains, i.e. only work if resnum_alignments "
                                "is True at Scorer construction.")
         try:
+            LogScript("Computing CAD score")
             cad_score_exec = \
             settings.Locate("voronota-cadscore",
                             explicit_file_name=self.cad_score_exec)
@@ -1767,13 +2115,14 @@ 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={mol.QueryQuoteName(cname)} and 8 <> [cname!={mol.QueryQuoteName(cname)}])")
             result[cname] = [r.GetNumber() for r in sel.residues]
         return result
 
     def _do_stereochecks(self):
         """ Perform stereochemistry checks on model and target
         """
+        LogInfo("Performing stereochemistry checks on model and target")
         data = stereochemistry.GetDefaultStereoData()
         l_data = stereochemistry.GetDefaultStereoLinkData()
 
@@ -1834,9 +2183,9 @@ 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={mol.QueryQuoteName(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}])"
+        q2 = f"(12 <> [cname!={mol.QueryQuoteName(mdl_ch)}])"
         mdl_patch_one = self.model.CreateEmptyView()
         sel = repr_mdl.Select(" and ".join([q1, q2]))
         for r in sel.residues:
@@ -1847,7 +2196,7 @@ 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!={mol.QueryQuoteName(mdl_ch)})")
         close_stuff = sel.FindWithin(r_pos, 8)
         min_pos = None
         min_dist = 42.0
@@ -1858,9 +2207,9 @@ 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!={mol.QueryQuoteName(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={mol.QueryQuoteName(mdl_ch)}])"
         mdl_patch_two = self.model.CreateEmptyView()
         sel = repr_mdl.Select(" and ".join([q1, q2]))
         for r in sel.residues:
@@ -1908,6 +2257,7 @@ class Scorer:
                 trg_patch_one, trg_patch_two)
 
     def _compute_patchqs_scores(self):
+        LogScript("Computing patch QS-scores")
         self._patch_qs = dict()
         for cname, rnums in self.model_interface_residues.items():
             scores = list()
@@ -1925,6 +2275,7 @@ class Scorer:
             self._patch_qs[cname] = scores
 
     def _compute_patchdockq_scores(self):
+        LogScript("Computing patch DockQ scores")
         self._patch_dockq = dict()
         for cname, rnums in self.model_interface_residues.items():
             scores = list()
@@ -2028,12 +2379,13 @@ class Scorer:
                 ed.InsertAtom(added_r, a.handle)
         return ent
 
-    def _set_custom_mapping(self, mapping):
-        """ sets self._mapping with a full blown MappingResult object
+    def _construct_custom_mapping(self, mapping):
+        """ constructs a full blown MappingResult object from simple dict
 
         :param mapping: mapping with trg chains as key and mdl ch as values
         :type mapping: :class:`dict`
         """
+        LogInfo("Setting custom chain mapping")
 
         chain_mapper = self.chain_mapper
         chem_mapping, chem_group_alns, mdl = \
@@ -2111,29 +2463,33 @@ 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={mol.QueryQuoteName(ref_ch)}")
+                    mdl_view = mdl.Select(f"cname={mol.QueryQuoteName(mdl_ch)}")
                     aln.AttachView(0, trg_view)
                     aln.AttachView(1, mdl_view)
                     alns[(ref_ch, mdl_ch)] = aln
 
-        self._mapping = chain_mapping.MappingResult(chain_mapper.target, mdl,
-                                                    chain_mapper.chem_groups,
-                                                    chem_mapping,
-                                                    final_mapping, alns)
+        return chain_mapping.MappingResult(chain_mapper.target, mdl,
+                                           chain_mapper.chem_groups,
+                                           chem_mapping,
+                                           final_mapping, alns)
 
     def _compute_tmscore(self):
         res = None
         if self.usalign_exec is None:
+            LogScript("Computing patch TM-score with USalign exectuable")
             if self.oum:
-                flat_mapping = self.mapping.GetFlatMapping()
+                flat_mapping = self.rigid_mapping.GetFlatMapping()
+                LogInfo("Overriding TM-score chain mapping")
                 res = res = bindings.WrappedMMAlign(self.model, self.target,
                                                     mapping=flat_mapping)
             else:
                 res = bindings.WrappedMMAlign(self.model, self.target)
         else:
+            LogScript("Computing patch TM-score with built-in USalign")
             if self.oum:
-                flat_mapping = self.mapping.GetFlatMapping()
+                LogInfo("Overriding TM-score chain mapping")
+                flat_mapping = self.rigid_mapping.GetFlatMapping()
                 res = tmtools.USAlign(self.model, self.target,
                                       usalign = self.usalign_exec,
                                       custom_chain_mapping = flat_mapping)
@@ -2145,3 +2501,6 @@ class Scorer:
         self._usalign_mapping = dict()
         for a,b in zip(res.ent1_mapped_chains, res.ent2_mapped_chains):
             self._usalign_mapping[b] = a
+
+# specify public interface
+__all__ = ('lDDTBSScorer', 'Scorer',)
diff --git a/modules/mol/alg/pymod/stereochemistry.py b/modules/mol/alg/pymod/stereochemistry.py
index b6aa98a58406036ede61eb3a072d5982fd0b50f7..1a2d7fb1a0eda0974d4dcb3bdafc44eb4b80b81c 100644
--- a/modules/mol/alg/pymod/stereochemistry.py
+++ b/modules/mol/alg/pymod/stereochemistry.py
@@ -1,3 +1,13 @@
+"""
+.. note::
+
+  This is a new implementation of the stereochemistry checks, introduced in
+  OpenStructure 2.4, with support for nucleotides. The
+  :doc:`previous stereochemistry checks <stereochemistry_deprecated>` that come
+  with `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_ are
+  considered deprecated.
+"""
+
 import os
 import json
 import datetime
diff --git a/modules/mol/alg/pymod/wrap_mol_alg.cc b/modules/mol/alg/pymod/wrap_mol_alg.cc
index 295bea2bb84a0a3beb7784e26a9ae4efd81a9089..09c00839255461c923860b0e3a289aa7797432c8 100644
--- a/modules/mol/alg/pymod/wrap_mol_alg.cc
+++ b/modules/mol/alg/pymod/wrap_mol_alg.cc
@@ -51,6 +51,7 @@ void export_sec_struct_segments();
 void export_find_membrane();
 void export_entity_to_density();
 void export_biounit();
+void export_GDT();
 
 namespace {
   
@@ -323,6 +324,7 @@ BOOST_PYTHON_MODULE(_ost_mol_alg)
   export_find_membrane();
   export_entity_to_density();
   export_biounit();
+  export_GDT();
   
   def("LocalDistDiffTest", lddt_a, (arg("sequence_separation")=0,arg("local_lddt_property_string")=""));
   def("LocalDistDiffTest", lddt_c, (arg("local_lddt_property_string")=""));
diff --git a/modules/mol/alg/src/CMakeLists.txt b/modules/mol/alg/src/CMakeLists.txt
index 49f58f50e27c0f7eeb29feafac4d4523b5cfb753..20d0161758fc440787ca4f2a2ac9504dc60b5b65 100644
--- a/modules/mol/alg/src/CMakeLists.txt
+++ b/modules/mol/alg/src/CMakeLists.txt
@@ -25,6 +25,7 @@ set(OST_MOL_ALG_HEADERS
   find_membrane.hh
   entity_to_density.hh
   biounit.hh
+  gdt.hh
 )
 
 set(OST_MOL_ALG_SOURCES
@@ -53,6 +54,7 @@ set(OST_MOL_ALG_SOURCES
   find_membrane.cc
   entity_to_density.cc
   biounit.cc
+  gdt.cc
 )
 
 set(MOL_ALG_DEPS ost_mol ost_seq ost_img ost_img_alg ost_seq_alg ost_conop)
diff --git a/modules/mol/alg/src/biounit.cc b/modules/mol/alg/src/biounit.cc
index e5fd1644f680b884c84cfb582a19ff05f52b576d..e21f0a58bc5cb6a2855e6f1f37af198f36196b22 100644
--- a/modules/mol/alg/src/biounit.cc
+++ b/modules/mol/alg/src/biounit.cc
@@ -255,9 +255,9 @@ ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
     // derive all bonds related to that chain_intvl
     // potentially also interchain bonds
     std::stringstream query_ss;
-    query_ss << "cname=" << au_chains[chain_intvl][0];
+    query_ss << "cname=" << mol::QueryQuoteName(au_chains[chain_intvl][0]);
     for(uint i = 1; i < au_chains[chain_intvl].size(); ++i) {
-      query_ss << ',' << au_chains[chain_intvl][i];
+      query_ss << ',' << mol::QueryQuoteName(au_chains[chain_intvl][i]);
     }
     ost::mol::EntityView asu_view = asu.Select(query_ss.str());
     const ost::mol::BondHandleList& bond_list = asu_view.GetBondList();
@@ -344,7 +344,8 @@ ost::mol::EntityHandle CreateBU(const ost::mol::EntityHandle& asu,
       // connect
       for(auto it = bond_list.begin(); it != bond_list.end(); ++it) {
         ed.Connect(atom_mapper[it->GetFirst().GetHashCode()],
-                   atom_mapper[it->GetSecond().GetHashCode()]);
+                   atom_mapper[it->GetSecond().GetHashCode()],
+                   it->GetBondOrder());
       }
 
     }
diff --git a/modules/mol/alg/src/find_membrane.cc b/modules/mol/alg/src/find_membrane.cc
index 8669efd8abbac9fcf88e6ab2279558fee3dcc2ba..d3ebede1b48a8bce0b0cf8e955a1539ab930598a 100644
--- a/modules/mol/alg/src/find_membrane.cc
+++ b/modules/mol/alg/src/find_membrane.cc
@@ -986,6 +986,21 @@ FindMemParam FindMembrane(ost::mol::EntityView& ent,
                      "of heavy atoms!");
   }
 
+  // number of atom position with non-zero accessibility is relevant too
+  int n_nonzero_asa = 0;
+  for(Real acc: asas) {
+    if(acc != 0.0) {
+      ++n_nonzero_asa;
+    }
+  }
+  if(n_nonzero_asa < 10) {
+    throw ost::Error("Cannot detect membrane with such a low number of "
+                     "atoms with non-zero accessibility. Potential failure "
+                     "mode: Atoms on top of each other result in zero "
+                     "solvent accessibility (yes this happens).");
+  }
+
+
   // we always optimizer along the z-axis. 
   // We therefore have to transform the positions. We use a rotation 
   // around the z-axis with subsequent rotation around the x-axis for this task
diff --git a/modules/mol/alg/src/gdt.cc b/modules/mol/alg/src/gdt.cc
new file mode 100644
index 0000000000000000000000000000000000000000..93b6e8b173b51b04fb4c0e01c092f661b7507d04
--- /dev/null
+++ b/modules/mol/alg/src/gdt.cc
@@ -0,0 +1,398 @@
+//------------------------------------------------------------------------------
+// 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 <ost/mol/alg/gdt.hh>
+#include <ost/message.hh>
+#include <Eigen/Dense>
+
+namespace {
+
+// get RMSD and rotation matrix using the Theobald method
+// Both position matrices are expected to have the same size
+// and to have their average position at the origin 
+void TheobaldRMSD(const Eigen::Matrix<double,Eigen::Dynamic,3>& pos_one,
+                  const Eigen::Matrix<double,Eigen::Dynamic,3>& pos_two,
+                  Real& rmsd, Eigen::Matrix<double,3,3>& rot){
+
+  if(pos_one.rows() < 3){
+    throw ost::Error("Observed superposition with < 3 positions to "
+                         "superpose!");
+  }
+
+  Eigen::Matrix<double,3,3> M = pos_one.transpose() * pos_two;
+
+  // using floats for the squared norm is fine
+  double GA = pos_one.squaredNorm();
+  double GB = pos_two.squaredNorm();
+
+  Eigen::Matrix<double,4,4> K;
+  K(0,0)  =  M(0,0) + M(1,1) + M(2,2);
+  K(0,1)  =  M(1,2) - M(2,1);
+  K(0,2)  =  M(2,0) - M(0,2);
+  K(0,3)  =  M(0,1) - M(1,0);
+
+  K(1,0)  =  K(0,1);
+  K(1,1)  =  M(0,0) - M(1,1) - M(2,2);
+  K(1,2)  =  M(0,1) + M(1,0);
+  K(1,3)  =  M(0,2) + M(2,0);
+
+  K(2,0)  =  K(0,2);
+  K(2,1)  =  K(1,2);
+  K(2,2)  = -M(0,0) + M(1,1) - M(2,2);
+  K(2,3)  =  M(1,2) + M(2,1);
+
+  K(3,0)  =  K(0,3);
+  K(3,1)  =  K(1,3);
+  K(3,2)  =  K(2,3);
+  K(3,3)  = -M(0,0) - M(1,1) + M(2,2);
+
+  double C0 = K.determinant();
+  double C1 = -8.0*M.determinant();
+  double C2 = -2.0*M.squaredNorm();
+  double lambda = 0.5 * (GA + GB);
+  double a, b, d, lambda_2;
+  for(int i = 0; i < 50; ++i){
+    lambda_2 = lambda * lambda;
+    b = (lambda_2 + C2) * lambda;
+    a = b + C1;
+    d = (a*lambda + C0) / (2.0*lambda_2*lambda + b + a);
+    lambda -= d;
+    if(std::abs(d) < 1e-6){
+      break;
+    }
+  }
+
+  double msd = (GA + GB - 2.0 * lambda) / pos_one.rows();
+  if(msd < 1e-4){
+    // The algorithm never really goes to zero... if msd is super small we just
+    // assign zero. 1e-4 corresponds to an rmsd of 0.01
+    rmsd = 0.0;
+  }
+  else{
+    rmsd = std::sqrt(msd);
+  }
+
+  K -= lambda*Eigen::Matrix<double,4,4>::Identity();
+
+  double helper[6];
+  helper[0] = K(2,2)*K(3,3) - K(3,2)*K(2,3);
+  helper[1] = K(2,1)*K(3,3) - K(3,1)*K(2,3);
+  helper[2] = K(2,1)*K(3,2) - K(3,1)*K(2,2);
+  helper[3] = K(2,0)*K(3,3) - K(3,0)*K(2,3);
+  helper[4] = K(2,0)*K(3,2) - K(3,0)*K(2,2);
+  helper[5] = K(2,0)*K(3,1) - K(3,0)*K(2,1);
+
+  double q1 =  K(1,1)*helper[0] - K(1,2)*helper[1] + K(1,3)*helper[2];
+  double q2 = -K(1,0)*helper[0] + K(1,2)*helper[3] - K(1,3)*helper[4];
+  double q3 =  K(1,0)*helper[1] - K(1,1)*helper[3] + K(1,3)*helper[5];
+  double q4 = -K(1,0)*helper[2] + K(1,1)*helper[4] - K(1,2)*helper[5]; 
+  double norm = q1*q1 + q2*q2 + q3*q3 + q4*q4;
+
+  if(norm < 1e-6){
+    q1 =  K(0,1)*helper[0] - K(0,2)*helper[1] + K(0,3)*helper[2];
+    q2 = -K(0,0)*helper[0] + K(0,2)*helper[3] - K(0,3)*helper[4];
+    q3 =  K(0,0)*helper[1] - K(0,1)*helper[3] + K(0,3)*helper[5];
+    q4 = -K(0,0)*helper[2] + K(0,1)*helper[4] - K(0,2)*helper[5];
+    norm = q1*q1 + q2*q2 +q3*q3 + q4*q4;
+
+    if (norm < 1e-6){
+      helper[0] = K(0,2)*K(1,3) - K(0,3)*K(1,2);
+      helper[1] = K(0,1)*K(1,3) - K(0,3)*K(1,1);
+      helper[2] = K(0,1)*K(1,2) - K(0,2)*K(1,1);
+      helper[3] = K(0,0)*K(1,3) - K(0,3)*K(1,0);
+      helper[4] = K(0,0)*K(1,2) - K(0,2)*K(1,0);
+      helper[5] = K(0,0)*K(1,1) - K(0,1)*K(1,0);
+
+      q1 =  K(3,1)*helper[0] - K(3,2)*helper[1] + K(3,3)*helper[2];
+      q2 = -K(3,0)*helper[0] + K(3,2)*helper[3] - K(3,3)*helper[4];
+      q3 =  K(3,0)*helper[1] - K(3,1)*helper[3] + K(3,3)*helper[5];
+      q4 = -K(3,0)*helper[2] + K(3,1)*helper[4] - K(3,2)*helper[5];
+      norm = q1*q1 + q2*q2 + q3*q3 + q4*q4;
+
+      if (norm < 1e-6){
+        q1 =  K(2,1)*helper[0] - K(2,2)*helper[1] + K(2,3)*helper[2];
+        q2 = -K(2,0)*helper[0] + K(2,2)*helper[3] - K(2,3)*helper[4];
+        q3 =  K(2,0)*helper[1] - K(2,1)*helper[3] + K(2,3)*helper[5];
+        q4 = -K(2,0)*helper[2] + K(2,1)*helper[4] - K(2,2)*helper[5];
+        norm = q1*q1 + q2*q2 + q3*q3 + q4*q4;
+        if (norm < 1e-6){
+          // this should not happen
+          rot = Eigen::Matrix<double,3,3>::Identity();
+          return;
+        }
+      }
+    }
+  }
+
+  norm = 1.0 / std::sqrt(norm);
+  q1 *= norm; q2 *= norm; q3 *= norm; q4 *= norm;
+  rot(0,0) = 1.0 - 2.0*(q3*q3 + q4*q4);
+  rot(0,1) =       2.0*(q2*q3 - q1*q4);
+  rot(0,2) =       2.0*(q2*q4 + q3*q1);
+  rot(1,0) =       2.0*(q2*q3 + q1*q4);
+  rot(1,1) = 1.0 - 2.0*(q2*q2 + q4*q4);
+  rot(1,2) =       2.0*(q3*q4 - q2*q1);
+  rot(2,0) =       2.0*(q2*q4 - q3*q1);
+  rot(2,1) =       2.0*(q3*q4 + q2*q1);
+  rot(2,2) = 1.0 - 2.0*(q2*q2 + q3*q3);
+}
+
+void Superpose(Eigen::Matrix<double,Eigen::Dynamic,3>& pos_one,
+               Eigen::Matrix<double,Eigen::Dynamic,3>& pos_two,
+               Eigen::Matrix<double,1,3>& avg_one,
+               Eigen::Matrix<double,1,3>& avg_two,
+               Real& rmsd,
+               Eigen::Matrix<double,3,3>& rotation){
+
+  if(pos_one.rows() != pos_two.rows()){
+    throw ost::Error("Cannot superpose positions of different size!");
+  }
+
+
+  avg_one = Eigen::Matrix<double,1,3>::Zero();
+  for (uint i = 0; i < pos_one.rows(); ++i) {
+    avg_one += pos_one.row(i);
+  }
+  avg_one = avg_one / pos_one.rows();
+
+  avg_two = Eigen::Matrix<double,1,3>::Zero();
+  for (uint i = 0; i < pos_two.rows(); ++i) {
+    avg_two += pos_two.row(i);
+  }
+  avg_two = avg_two / pos_two.rows();
+
+  // TheobaldRMSD only determines the rotational component of the superposition
+  // we need to shift the centers of the two point sets onto origin
+  for (uint i = 0; i < pos_one.rows(); ++i){
+    pos_one.row(i) -= avg_one;
+    pos_two.row(i) -= avg_two;
+  }
+
+  TheobaldRMSD(pos_one, pos_two, rmsd, rotation);
+}
+
+void SuperposeIterative(const Eigen::Matrix<double,Eigen::Dynamic,3>& pos_one,
+                        const Eigen::Matrix<double,Eigen::Dynamic,3>& pos_two,
+                        int max_iterations, 
+                        Real distance_thresh,
+                        std::vector<int>& indices,
+                        Eigen::Matrix<double,1,3>& avg_one,
+                        Eigen::Matrix<double,1,3>& avg_two,
+                        Eigen::Matrix<double,3,3>& rotation){
+
+  if(pos_one.rows() != pos_two.rows()){
+    throw ost::Error("Position data must be of consistent size!");
+  }
+
+  if(max_iterations <= 0){
+    throw ost::Error("max_iterations must be at least 1!");
+  }
+
+  int num_rows = pos_one.rows();
+
+  if(indices.empty()){
+    //there are no idx, so we use all positions for the initial superposition
+    indices.resize(num_rows);
+    for(int i = 0; i < num_rows; ++i){
+      indices[i] = i;
+    }
+  }
+  else{
+    //its not empty! let's quickly check whether there are at least 3 positions
+    //and whether the indices are all valid
+    if(indices.size() < 3){
+      throw ost::Error("Must have at least 3 start indices for iterative " 
+                       "Superposition!");
+    }
+    for(auto i: indices) {
+      if(i >= num_rows){
+        throw ost::Error("Invalid index in iterative Superposition!");
+      }
+    }
+  }
+
+  Real squared_dist_thresh = distance_thresh * distance_thresh;
+  std::vector<int> new_indices;
+  new_indices.reserve(num_rows);
+  std::vector<Real> squared_distances(num_rows);
+  Eigen::Matrix<double,1,3> temp_vec;
+  Real rmsd;
+
+  // keep track of the indices which give the superposition with maximum
+  // number of superposed positions. Thats not necessarily the last superposition
+  // when the algorithm converges
+  int max_n = -1;
+  std::vector<int> temp_indices = indices;
+  Eigen::Matrix<double,1,3> temp_avg_one = Eigen::Matrix<double,1,3>::Zero();
+  Eigen::Matrix<double,1,3> temp_avg_two = Eigen::Matrix<double,1,3>::Zero();
+  Eigen::Matrix<double,3,3> temp_rotation = Eigen::Matrix<double,3,3>::Identity();
+
+  for(int iteration = 0; iteration < max_iterations; ++iteration){
+
+    if(temp_indices.size() < 3) break; //the thing is not really superposable...
+
+    Eigen::Matrix<double,Eigen::Dynamic,3> temp_pos_one = 
+    Eigen::Matrix<double,Eigen::Dynamic,3>::Zero(temp_indices.size(), 3);
+    Eigen::Matrix<double,Eigen::Dynamic,3> temp_pos_two = 
+    Eigen::Matrix<double,Eigen::Dynamic,3>::Zero(temp_indices.size(), 3);
+
+    for(uint i = 0; i < temp_indices.size(); ++i){
+      temp_pos_one.row(i) = pos_one.row(temp_indices[i]);
+      temp_pos_two.row(i) = pos_two.row(temp_indices[i]);
+    }
+
+    Superpose(temp_pos_one, temp_pos_two, temp_avg_one, temp_avg_two, rmsd,
+              temp_rotation);
+
+    for(int i = 0; i < num_rows; ++i){
+      temp_vec = pos_one.row(i) - temp_avg_one;
+      temp_vec = (temp_rotation * temp_vec.transpose()).transpose() + temp_avg_two;
+      squared_distances[i] = (temp_vec - pos_two.row(i)).squaredNorm();
+    }
+
+    new_indices.clear();
+    for(int i = 0; i < num_rows; ++i){
+      if(squared_distances[i] < squared_dist_thresh){
+        new_indices.push_back(i);
+      }
+    }
+
+    if(static_cast<int>(new_indices.size()) > max_n) {
+      max_n = new_indices.size();
+      indices = new_indices;
+      avg_one = temp_avg_one;
+      avg_two = temp_avg_two;
+      rotation = temp_rotation;
+    }
+
+    if(new_indices == temp_indices) break; //nothing changes anymore
+
+    temp_indices = new_indices;
+  }
+}
+
+}
+
+namespace ost{ namespace mol{ namespace alg {
+
+
+void GDT(const geom::Vec3List& mdl_pos, const geom::Vec3List& ref_pos,
+         int window_size, int max_windows, Real distance_thresh,
+         int& n_superposed, geom::Mat4& transform) {
+
+  if(mdl_pos.size() != ref_pos.size()){
+    throw ost::Error("Position data must be of consistent size!");
+  }
+
+  int n_pos = mdl_pos.size();
+
+  if(window_size > n_pos) {
+    throw ost::Error("Window size in GDT algorithm is larger than positions");
+  }
+
+  Eigen::Matrix<double, Eigen::Dynamic, 3> eigen_mdl_pos = \
+  Eigen::Matrix<double, Eigen::Dynamic, 3>::Zero(n_pos, 3);
+  Eigen::Matrix<double, Eigen::Dynamic, 3> eigen_ref_pos = \
+  Eigen::Matrix<double, Eigen::Dynamic, 3>::Zero(n_pos, 3);
+  for(int i = 0; i < n_pos; ++i) {
+  	eigen_mdl_pos(i, 0) = mdl_pos[i][0];
+  	eigen_mdl_pos(i, 1) = mdl_pos[i][1];
+  	eigen_mdl_pos(i, 2) = mdl_pos[i][2];
+  	eigen_ref_pos(i, 0) = ref_pos[i][0];
+  	eigen_ref_pos(i, 1) = ref_pos[i][1];
+  	eigen_ref_pos(i, 2) = ref_pos[i][2];
+  }
+
+  std::vector<int> start_indices;
+  int last_window_idx = n_pos - window_size;
+  int n_windows = last_window_idx + 1;
+
+  if(n_windows <= max_windows) {
+    start_indices.resize(n_windows);
+    for(int i = 0; i < n_windows; ++i) {
+      start_indices[i] = i;
+    }
+  } else {
+    start_indices.resize(max_windows);
+    Real tmp = 0.0;
+    Real delta = static_cast<Real>(last_window_idx) / (max_windows - 1);
+    for(int i = 0; i < max_windows; ++i) {
+      start_indices[i] = std::round(tmp);
+      tmp += delta;
+    }
+  }
+  
+  size_t max_n = 0;
+  Eigen::Matrix<double,1,3> eigen_avg_mdl = Eigen::Matrix<double,1,3>::Zero();
+  Eigen::Matrix<double,1,3> eigen_avg_ref = Eigen::Matrix<double,1,3>::Zero();
+  Eigen::Matrix<double,3,3> eigen_rotation = Eigen::Matrix<double,3,3>::Identity();
+  Eigen::Matrix<double,1,3> eigen_avg_mdl_tmp = Eigen::Matrix<double,1,3>::Zero();
+  Eigen::Matrix<double,1,3> eigen_avg_ref_tmp = Eigen::Matrix<double,1,3>::Zero();
+  Eigen::Matrix<double,3,3> eigen_rotation_tmp = Eigen::Matrix<double,3,3>::Identity();
+  
+  for(int start_idx: start_indices) {
+
+    std::vector<int> indices(window_size);
+    for(int i = 0; i < window_size; ++i) {
+      indices[i] = start_idx + i;
+    }
+
+    SuperposeIterative(eigen_mdl_pos, eigen_ref_pos,
+                       10, distance_thresh, indices,
+                       eigen_avg_mdl_tmp,
+                       eigen_avg_ref_tmp,
+                       eigen_rotation_tmp);
+
+    if(indices.size() > max_n) {
+      max_n = indices.size();
+      eigen_avg_mdl = eigen_avg_mdl_tmp;
+      eigen_avg_ref = eigen_avg_ref_tmp;
+      eigen_rotation = eigen_rotation_tmp;
+    }
+  }
+
+  // construct transform
+
+  // there are three transformation to be applied to reach ref_pos from mdl_pos:
+  // 1: shift mdl_pos to center
+  // 2: apply estimated rotation
+  // 3: shift onto average of ref_pos
+  Eigen::Matrix<double,1,3> translation = eigen_rotation *
+                                          (-eigen_avg_mdl.transpose()) + 
+                                          eigen_avg_ref.transpose();
+
+
+  transform = geom::Mat4();
+  transform(0, 3) = translation(0, 0);
+  transform(1, 3) = translation(0, 1);
+  transform(2, 3) = translation(0, 2);
+  transform(0, 0) = eigen_rotation(0, 0);
+  transform(0, 1) = eigen_rotation(0, 1);
+  transform(0, 2) = eigen_rotation(0, 2);
+  transform(1, 0) = eigen_rotation(1, 0);
+  transform(1, 1) = eigen_rotation(1, 1);
+  transform(1, 2) = eigen_rotation(1, 2);
+  transform(2, 0) = eigen_rotation(2, 0);
+  transform(2, 1) = eigen_rotation(2, 1);
+  transform(2, 2) = eigen_rotation(2, 2);
+
+  n_superposed = max_n;
+}
+
+}}} // ns
diff --git a/modules/mol/alg/src/gdt.hh b/modules/mol/alg/src/gdt.hh
new file mode 100644
index 0000000000000000000000000000000000000000..4333470a38de1e0ff60821e48ec801ed100ab829
--- /dev/null
+++ b/modules/mol/alg/src/gdt.hh
@@ -0,0 +1,34 @@
+//------------------------------------------------------------------------------
+// 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_GDT_HH
+#define OST_GDT_HH
+
+#include <ost/base.hh>
+#include <ost/geom/geom.hh>
+
+namespace ost { namespace mol { namespace alg {
+
+void GDT(const geom::Vec3List& mdl_pos, const geom::Vec3List& ref_pos,
+         int window_size, int max_windows, Real distance_thresh,
+         int& n_superposed, geom::Mat4& transform);
+
+}}} // ns
+
+#endif
diff --git a/modules/mol/alg/tests/CMakeLists.txt b/modules/mol/alg/tests/CMakeLists.txt
index 268d09c8153ad1b2d5fe756981416e5373e4b0dd..e21f0746812554f0b3a6e33145efbd7eb3d9e254 100644
--- a/modules/mol/alg/tests/CMakeLists.txt
+++ b/modules/mol/alg/tests/CMakeLists.txt
@@ -13,6 +13,8 @@ set(OST_MOL_ALG_UNIT_TESTS
   test_stereochemistry.py
   test_contact_score.py
   test_biounit.py
+  test_ost_dockq.py
+  test_bblddt.py
 )
 
 if (COMPOUND_LIB)
diff --git a/modules/mol/alg/tests/test_bblddt.py b/modules/mol/alg/tests/test_bblddt.py
new file mode 100644
index 0000000000000000000000000000000000000000..38be34c90b6436d0e73fa6a8bbbf3d3ac859dbdd
--- /dev/null
+++ b/modules/mol/alg/tests/test_bblddt.py
@@ -0,0 +1,117 @@
+import unittest, os, sys
+import ost
+from ost import conop
+from ost import io, mol, seq, settings
+import time
+# check if we can import: fails if numpy or scipy not available
+try:
+    import numpy as np
+    from ost.mol.alg.bb_lddt import *
+    from ost.mol.alg.lddt import *
+    from ost.mol.alg.chain_mapping import *
+except ImportError:
+    print("Failed to import bb_lddt.py. Happens when numpy or scipy "\
+          "missing. Ignoring qsscore.py tests.")
+    sys.exit(0)
+
+def _LoadFile(file_name):
+    """Helper to avoid repeating input path over and over."""
+    return io.LoadPDB(os.path.join('testfiles', file_name))
+
+class TestBBlDDT(unittest.TestCase):
+
+    def test_bblddtentity(self):
+        ent = _LoadFile("3l1p.1.pdb")
+        ent = BBlDDTEntity(ent)
+        self.assertEqual(len(ent.view.chains), 4)
+        self.assertEqual(ent.GetChain("A").GetName(), "A")
+        self.assertEqual(ent.GetChain("B").GetName(), "B")
+        self.assertEqual(ent.GetChain("C").GetName(), "C")
+        self.assertEqual(ent.GetChain("D").GetName(), "D")
+        self.assertRaises(Exception, ent.GetChain, "E")
+        self.assertEqual(ent.chain_names, ["A", "B", "C", "D"])
+        self.assertEqual(ent.GetSequence("A"), "DMKALQKELEQFAKLLKQKRITLGYTQADVGLTLGVLFGKVFSQTTISRFEALQLSLKNMSKLRPLLEKWVEEADNNENLQEISKSVQARKRKRTSIENRVRWSLETMFLKSPKPSLQQITHIANQLGLEKDVVRVWFSNRRQKGKR")
+        self.assertEqual(ent.GetSequence("B"), "KALQKELEQFAKLLKQKRITLGYTQADVGLTLGVLFGKVFSQTTISRFEALQLSLKNMSKLRPLLEKWVEEADNNENLQEISKSQARKRKRTSIENRVRWSLETMFLKSPKPSLQQITHIANQLGLEKDVVRVWFSNRRQKGKRS")
+        self.assertEqual(ent.GetSequence("C"), "TCCACATTTGAAAGGCAAATGGA")
+        self.assertEqual(ent.GetSequence("D"), "ATCCATTTGCCTTTCAAATGTGG")
+
+        # check for a couple of positions with manually extracted values
+
+        # GLU
+        pos = ent.GetPos("B")
+        self.assertAlmostEqual(pos[5,0], -0.901, places=3)
+        self.assertAlmostEqual(pos[5,1], 28.167, places=3)
+        self.assertAlmostEqual(pos[5,2], 13.955, places=3)
+
+        # GLY
+        pos = ent.GetPos("A")
+        self.assertAlmostEqual(pos[23,0], 17.563, places=3)
+        self.assertAlmostEqual(pos[23,1], -4.082, places=3)
+        self.assertAlmostEqual(pos[23,2], 29.005, places=3)
+
+        # Cytosine
+        pos = ent.GetPos("C")
+        self.assertAlmostEqual(pos[4,0], 14.796, places=3)
+        self.assertAlmostEqual(pos[4,1], 24.653, places=3)
+        self.assertAlmostEqual(pos[4,2], 59.318, places=3)
+
+
+        # check pairwise dist, chain names are always sorted =>
+        # A is rows, C is cols 
+        dist_one = ent.PairDist("A", "C")
+        dist_two = ent.PairDist("C", "A")
+        self.assertTrue(np.array_equal(dist_one, dist_two))
+        self.assertEqual(dist_one.shape[0], len(ent.GetSequence("A")))
+        self.assertEqual(dist_one.shape[1], len(ent.GetSequence("C")))
+
+        # check some random distance between the Gly and Cytosine that we already 
+        # checked above
+        self.assertAlmostEqual(dist_one[23,4], 41.86, places=2)
+
+        # all chains interact with each other... but hey, check nevertheless
+        self.assertEqual(ent.interacting_chains, [("A", "B"), ("A", "C"),
+                                                  ("A", "D"), ("B", "C"),
+                                                  ("B", "D"), ("C", "D")])
+
+    def test_bb_lddt_scorer(self):
+
+        target = _LoadFile("3l1p.1.pdb")
+        model = _LoadFile("3l1p.1_model.pdb")
+
+        # we need to derive a chain mapping prior to scoring
+        mapper = ChainMapper(target)
+        res = mapper.GetRMSDMapping(model, strategy="greedy_iterative")
+
+        # lets compare with lddt reference implementation
+
+        reference_lddt_scorer = lDDTScorer(target, bb_only=True)
+
+        # make alignments accessible by mdl seq name
+        alns = dict()
+        for aln in res.alns.values():
+            mdl_seq = aln.GetSequence(1)
+            alns[mdl_seq.name] = aln
+
+        # lDDT requires a flat mapping with mdl_ch as key and trg_ch as value
+        flat_mapping = res.GetFlatMapping(mdl_as_key=True)
+        lddt_chain_mapping = dict()
+        for mdl_ch, trg_ch in flat_mapping.items():
+            if mdl_ch in alns:
+                lddt_chain_mapping[mdl_ch] = trg_ch
+
+        reference_lddt_score = reference_lddt_scorer.lDDT(model,
+                                                          chain_mapping = lddt_chain_mapping,
+                                                          residue_mapping = alns,
+                                                          check_resnames=False)[0]
+
+        bb_lddt_scorer = BBlDDTScorer.FromMappingResult(res)
+        bb_lddt_score = bb_lddt_scorer.Score(res.mapping)
+
+        self.assertAlmostEqual(reference_lddt_score, bb_lddt_score, places = 4)
+
+if __name__ == "__main__":
+    from ost import testutils
+    if testutils.DefaultCompoundLibIsSet():
+        testutils.RunTests()
+    else:
+        print('No compound lib available. Ignoring test_bblddt.py tests.')
diff --git a/modules/mol/alg/tests/test_chain_mapping.py b/modules/mol/alg/tests/test_chain_mapping.py
index e26ad858d36432ff8b170701b719f6760e43cc1e..6e17a67e600a4d9b5c6b29423608802e89cd8472 100644
--- a/modules/mol/alg/tests/test_chain_mapping.py
+++ b/modules/mol/alg/tests/test_chain_mapping.py
@@ -261,6 +261,9 @@ class TestChainMapper(unittest.TestCase):
     greedy_lddt_res = mapper.GetlDDTMapping(mdl, strategy="greedy_block")
     self.assertEqual(greedy_lddt_res.mapping, [['X', 'Y'],[None],['Z']])
 
+    heuristic_lddt_res = mapper.GetlDDTMapping(mdl, strategy="heuristic")
+    self.assertEqual(heuristic_lddt_res.mapping, [['X', 'Y'],[None],['Z']])
+
 
     # QS score based chain mappings
     naive_qsscore_res = mapper.GetQSScoreMapping(mdl, strategy="naive")
@@ -275,19 +278,22 @@ class TestChainMapper(unittest.TestCase):
     greedy_qsscore_res = mapper.GetQSScoreMapping(mdl, strategy="greedy_block")
     self.assertEqual(naive_qsscore_res.mapping, [['X', 'Y'],[None],['Z']])
 
+    heuristic_qsscore_res = mapper.GetQSScoreMapping(mdl, strategy="heuristic")
+    self.assertEqual(heuristic_qsscore_res.mapping, [['X', 'Y'],[None],['Z']])
+
 
     # rigid chain mappings
-    greedy_rigid_res = mapper.GetRigidMapping(mdl, strategy="greedy_single_gdtts")
+    greedy_rigid_res = mapper.GetRMSDMapping(mdl, strategy="naive")
     self.assertEqual(greedy_rigid_res.mapping, [['X', 'Y'],[None],['Z']])
 
-    greedy_rigid_res = mapper.GetRigidMapping(mdl, strategy="greedy_iterative_gdtts")
+    greedy_rigid_res = mapper.GetRMSDMapping(mdl, strategy="greedy_iterative")
     self.assertEqual(greedy_rigid_res.mapping, [['X', 'Y'],[None],['Z']])
 
-    greedy_rigid_res = mapper.GetRigidMapping(mdl, strategy="greedy_single_rmsd")
+    greedy_rigid_res = mapper.GetRMSDMapping(mdl, strategy="greedy_single")
     self.assertEqual(greedy_rigid_res.mapping, [['X', 'Y'],[None],['Z']])
 
-    greedy_rigid_res = mapper.GetRigidMapping(mdl, strategy="greedy_iterative_rmsd")
-    self.assertEqual(greedy_rigid_res.mapping, [['X', 'Y'],[None],['Z']])
+    heuristic_rigid_res = mapper.GetRMSDMapping(mdl, strategy="heuristic")
+    self.assertEqual(heuristic_rigid_res.mapping, [['X', 'Y'],[None],['Z']])
 
     # the default chain mapping
     default_res = mapper.GetMapping(mdl)
diff --git a/modules/mol/alg/tests/test_contact_score.py b/modules/mol/alg/tests/test_contact_score.py
index 1a3a53e529d4ec4d090f82d74417cbde426ddae4..cacc576bf36e15a31881c54d47880fb1cab1619b 100644
--- a/modules/mol/alg/tests/test_contact_score.py
+++ b/modules/mol/alg/tests/test_contact_score.py
@@ -33,9 +33,12 @@ class TestContactScore(unittest.TestCase):
         self.assertEqual(cent.GetSequence("D"), "ATCCATTTGCCTTTCAAATGTGG")
         self.assertEqual(cent.contact_mode, "aa")
         self.assertEqual(cent.contact_d, 5.0)
-        self.assertEqual(cent.interacting_chains, [('A', 'B'), ('A', 'D'),
-                                                   ('A', 'C'), ('B', 'C'),
-                                                   ('B', 'D'), ('C', 'D')])
+        self.assertEqual(sorted(cent.interacting_chains), [('A', 'B'),
+                                                           ('A', 'C'),
+                                                           ('A', 'D'),
+                                                           ('B', 'C'),
+                                                           ('B', 'D'),
+                                                           ('C', 'D')])
         exp_contacts = sorted(list(cent.contacts[('A', 'C')]))
         self.assertEqual(exp_contacts, [(40, 9), (41, 8), (41, 9), (42, 8),
                                         (42, 9), (42, 10), (43, 12), (44, 9),
@@ -54,7 +57,7 @@ class TestContactScore(unittest.TestCase):
 
         # we need to derive a chain mapping prior to scoring
         mapper = ChainMapper(target)
-        res = mapper.GetRigidMapping(model, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(model, strategy="greedy_iterative")
         contact_scorer = ContactScorer.FromMappingResult(res)
         score_result = contact_scorer.ScoreICS(res.mapping)
         self.assertAlmostEqual(score_result.precision, 0.583, places=2)
diff --git a/modules/mol/alg/tests/test_lddt.py b/modules/mol/alg/tests/test_lddt.py
index 6cfe9d5b6ba1e5f6b71d37898e15f1f5147eac0c..755717f597606579b816e15b8afac3b6e120860c 100644
--- a/modules/mol/alg/tests/test_lddt.py
+++ b/modules/mol/alg/tests/test_lddt.py
@@ -44,7 +44,11 @@ class TestlDDT(unittest.TestCase):
         for a,b in zip(aws_per_res_scores, classic_per_res_scores):
             if a is None and b is None:
                 continue
-            self.assertAlmostEqual(a, b, places = 5)
+            # only check for 3 places. Reason for that is that the distance
+            # difference between GLN30.CB and TYR35.O is within floating point
+            # accuracy of the 0.5A threshold. So the two involved residues may
+            # have a difference of 1 with respect to conserved distances.
+            self.assertAlmostEqual(a, b, places = 3)
 
         # do 7W1F_B
         model = _LoadFile("7W1F_B_model.pdb")
@@ -217,6 +221,22 @@ class TestlDDT(unittest.TestCase):
         # same for the conserved contacts
         self.assertEqual(lDDT_cons_ic + lDDT_cons_sc, lDDT_cons)
 
+    def test_add_mdl_contacts(self):
+        model = _LoadFile("7SGN_C_model.pdb")
+        target = _LoadFile("7SGN_C_target.pdb")
+
+        lddt_scorer = lDDTScorer(target)
+        lDDT, per_res_lDDT, lDDT_tot, lDDT_cons, res_indices, per_res_exp, \
+        per_res_conserved = lddt_scorer.lDDT(model,
+                                             return_dist_test = True,
+                                             add_mdl_contacts=True)
+
+        # this value is just blindly copied in without checking whether it makes
+        # any sense... it's sole purpose is to trigger the respective flag
+        # in lDDT computation
+        self.assertEqual(lDDT, 0.6171511842396518)
+
+
 
 class TestlDDTBS(unittest.TestCase):
 
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index 84abfb48c0f5d9946c4b9ac16245f218c613c72d..64f0b580183c79332f958f7ed049cbd3cda2c3e8 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -7,8 +7,10 @@ import ost
 from ost import io, mol, geom
 # check if we can import: fails if numpy or scipy not available
 try:
-    from ost.mol.alg.ligand_scoring import *
-    from ost.mol.alg import ligand_scoring
+    from ost.mol.alg.ligand_scoring_base import *
+    from ost.mol.alg import ligand_scoring_base
+    from ost.mol.alg import ligand_scoring_scrmsd
+    from ost.mol.alg import ligand_scoring_lddtpli
 except ImportError:
     print("Failed to import ligand_scoring.py. Happens when numpy, scipy or "
           "networkx is missing. Ignoring test_ligand_scoring.py tests.")
@@ -41,7 +43,7 @@ def _LoadEntity(filename):
     return ent
 
 
-class TestLigandScoring(unittest.TestCase):
+class TestLigandScoringFancy(unittest.TestCase):
 
     def setUp(self):
         # Silence expected warnings about ignoring of ligands in binding site
@@ -178,19 +180,19 @@ class TestLigandScoring(unittest.TestCase):
         """
         mdl_lig = _LoadEntity("P84080_model_02_ligand_0.sdf")
 
-        graph = ligand_scoring._ResidueToGraph(mdl_lig.residues[0])
+        graph = ligand_scoring_base._ResidueToGraph(mdl_lig.residues[0])
         self.assertEqual(len(graph.edges), 34)
         self.assertEqual(len(graph.nodes), 32)
         # Check an arbitrary node
         self.assertEqual([a for a in graph.adj["14"].keys()], ["13", "29"])
 
-        graph = ligand_scoring._ResidueToGraph(mdl_lig.residues[0], by_atom_index=True)
+        graph = ligand_scoring_base._ResidueToGraph(mdl_lig.residues[0], by_atom_index=True)
         self.assertEqual(len(graph.edges), 34)
         self.assertEqual(len(graph.nodes), 32)
         # Check an arbitrary node
         self.assertEqual([a for a in graph.adj[13].keys()], [12, 28])
 
-    def test__ComputeSymmetries(self):
+    def test_ComputeSymmetries(self):
         """Test that _ComputeSymmetries works.
         """
         trg = _LoadMMCIF("1r8q.cif.gz")
@@ -202,15 +204,15 @@ class TestLigandScoring(unittest.TestCase):
         trg_g3d2 = trg.FindResidue("J", 1)
         mdl_g3d = mdl.FindResidue("L_2", 1)
 
-        sym = ligand_scoring._ComputeSymmetries(mdl_g3d, trg_g3d1)
+        sym = ligand_scoring_base.ComputeSymmetries(mdl_g3d, trg_g3d1)
         self.assertEqual(len(sym), 72)
 
-        sym = ligand_scoring._ComputeSymmetries(mdl_g3d, trg_g3d1, by_atom_index=True)
+        sym = ligand_scoring_base.ComputeSymmetries(mdl_g3d, trg_g3d1, by_atom_index=True)
         self.assertEqual(len(sym), 72)
 
         # Test that we can match ions read from SDF
         sdf_lig = _LoadEntity("1r8q_ligand_0.sdf")
-        sym = ligand_scoring._ComputeSymmetries(trg_mg1, sdf_lig.residues[0], by_atom_index=True)
+        sym = ligand_scoring_base.ComputeSymmetries(trg_mg1, sdf_lig.residues[0], by_atom_index=True)
         self.assertEqual(len(sym), 1)
 
         # Test that it works with views and only consider atoms in the view
@@ -221,19 +223,19 @@ class TestLigandScoring(unittest.TestCase):
         mdl_g3d_sub_ent = mdl_g3d.Select("aindex>1447")
         mdl_g3d_sub = mdl_g3d_sub_ent.residues[0]
 
-        sym = ligand_scoring._ComputeSymmetries(mdl_g3d_sub, trg_g3d1_sub)
+        sym = ligand_scoring_base.ComputeSymmetries(mdl_g3d_sub, trg_g3d1_sub)
         self.assertEqual(len(sym), 6)
 
-        sym = ligand_scoring._ComputeSymmetries(mdl_g3d_sub, trg_g3d1_sub, by_atom_index=True)
+        sym = ligand_scoring_base.ComputeSymmetries(mdl_g3d_sub, trg_g3d1_sub, by_atom_index=True)
         self.assertEqual(len(sym), 6)
 
         # Substructure matches
-        sym = ligand_scoring._ComputeSymmetries(mdl_g3d, trg_g3d1_sub, substructure_match=True)
+        sym = ligand_scoring_base.ComputeSymmetries(mdl_g3d, trg_g3d1_sub, substructure_match=True)
         self.assertEqual(len(sym), 6)
 
         # Missing atoms only allowed in target, not in model
         with self.assertRaises(NoSymmetryError):
-            ligand_scoring._ComputeSymmetries(mdl_g3d_sub, trg_g3d1, substructure_match=True)
+            ligand_scoring_base.ComputeSymmetries(mdl_g3d_sub, trg_g3d1, substructure_match=True)
 
     def test_SCRMSD(self):
         """Test that SCRMSD works.
@@ -247,53 +249,51 @@ class TestLigandScoring(unittest.TestCase):
         trg_g3d2 = trg.FindResidue("J", 1)
         mdl_g3d = mdl.FindResidue("L_2", 1)
 
-        rmsd = SCRMSD(mdl_g3d, trg_g3d1)
+        rmsd = ligand_scoring_scrmsd.SCRMSD(mdl_g3d, trg_g3d1)
         self.assertAlmostEqual(rmsd, 2.21341e-06, 10)
-        rmsd = SCRMSD(mdl_g3d, trg_g3d2)
+        rmsd = ligand_scoring_scrmsd.SCRMSD(mdl_g3d, trg_g3d2)
         self.assertAlmostEqual(rmsd, 61.21325, 4)
 
         # Ensure we raise a NoSymmetryError if the ligand is wrong
         with self.assertRaises(NoSymmetryError):
-            SCRMSD(mdl_g3d, trg_mg1)
+            ligand_scoring_scrmsd.SCRMSD(mdl_g3d, trg_mg1)
         with self.assertRaises(NoSymmetryError):
-            SCRMSD(mdl_g3d, trg_afb1)
+            ligand_scoring_scrmsd.SCRMSD(mdl_g3d, trg_afb1)
 
         # Assert that transform works
         trans = geom.Mat4(-0.999256, 0.00788487, -0.0377333, -15.4397,
                           0.0380652, 0.0473315, -0.998154, 29.9477,
                           -0.00608426, -0.998848, -0.0475963, 28.8251,
                           0, 0, 0, 1)
-        rmsd = SCRMSD(mdl_g3d, trg_g3d2, transformation=trans)
+        rmsd = ligand_scoring_scrmsd.SCRMSD(mdl_g3d, trg_g3d2, transformation=trans)
         self.assertAlmostEqual(rmsd, 0.293972, 5)
 
         # Assert that substructure matches work
         trg_g3d1_sub = trg_g3d1.Select("aindex>6019").residues[0] # Skip PA, PB and O[1-3]A and O[1-3]B.
         # mdl_g3d_sub = mdl_g3d.Select("aindex>1447").residues[0] # Skip PA, PB and O[1-3]A and O[1-3]B.
-        with self.assertRaises(NoSymmetryError):
-            SCRMSD(mdl_g3d, trg_g3d1_sub)  # no full match
+        with self.assertRaises(NoIsomorphicSymmetryError):
+            ligand_scoring_scrmsd.SCRMSD(mdl_g3d, trg_g3d1_sub)  # no full match
 
         # But partial match is OK
-        rmsd = SCRMSD(mdl_g3d, trg_g3d1_sub, substructure_match=True)
+        rmsd = ligand_scoring_scrmsd.SCRMSD(mdl_g3d, trg_g3d1_sub, substructure_match=True)
         self.assertAlmostEqual(rmsd, 2.2376232209353475e-06, 8)
 
         # Ensure it doesn't work the other way around - ie incomplete model is invalid
         with self.assertRaises(NoSymmetryError):
-            SCRMSD(trg_g3d1_sub, mdl_g3d)  # no full match
+            ligand_scoring_scrmsd.SCRMSD(trg_g3d1_sub, mdl_g3d)  # no full match
+
 
-    def test__compute_scores(self):
+    def test_compute_rmsd_scores(self):
         """Test that _compute_scores works.
         """
         trg = _LoadMMCIF("1r8q.cif.gz")
         mdl = _LoadMMCIF("P84080_model_02.cif.gz")
         mdl_lig = io.LoadEntity(os.path.join('testfiles', "P84080_model_02_ligand_0.sdf"))
-        sc = LigandScorer(mdl, trg, [mdl_lig], None)
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, [mdl_lig], None)
 
         # Note: expect warning about Binding site of H.ZN1 not mapped to the model
-        sc._compute_scores()
-
-        # Check RMSD
-        self.assertEqual(sc.rmsd_matrix.shape, (7, 1))
-        np.testing.assert_almost_equal(sc.rmsd_matrix, np.array(
+        self.assertEqual(sc.score_matrix.shape, (7, 1))
+        np.testing.assert_almost_equal(sc.score_matrix, np.array(
             [[np.nan],
             [0.04244993],
             [np.nan],
@@ -302,145 +302,436 @@ class TestLigandScoring(unittest.TestCase):
             [0.29399303],
             [np.nan]]), decimal=5)
 
-        # Check lDDT-PLI
-        self.assertEqual(sc.lddt_pli_matrix.shape, (7, 1))
-        self.assertTrue(np.isnan(sc.lddt_pli_matrix[0, 0]))
-        self.assertAlmostEqual(sc.lddt_pli_matrix[1, 0], 0.99843, 5)
-        self.assertTrue(np.isnan(sc.lddt_pli_matrix[2, 0]))
-        self.assertTrue(np.isnan(sc.lddt_pli_matrix[3, 0]))
-        self.assertTrue(np.isnan(sc.lddt_pli_matrix[4, 0]))
-        self.assertAlmostEqual(sc.lddt_pli_matrix[5, 0], 1.0)
-        self.assertTrue(np.isnan(sc.lddt_pli_matrix[6, 0]))
-
-    def test_check_resnames(self):
-        """Test check_resname argument works
-        """
-        # 4C0A has mismatching sequence and fails with check_resnames=True
-        mdl_1r8q = _LoadMMCIF("1r8q.cif.gz")
-        trg_4c0a = _LoadMMCIF("4c0a.cif.gz")
+    def test_compute_lddtpli_scores(self):
+        trg = _LoadMMCIF("1r8q.cif.gz")
+        mdl = _LoadMMCIF("P84080_model_02.cif.gz")
+        mdl_lig = io.LoadEntity(os.path.join('testfiles', "P84080_model_02_ligand_0.sdf"))
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, [mdl_lig], None,
+                                                  add_mdl_contacts = False,
+                                                  lddt_pli_binding_site_radius = 4.0)
+        self.assertEqual(sc.score_matrix.shape, (7, 1))
+        self.assertTrue(np.isnan(sc.score_matrix[0, 0]))
+        self.assertAlmostEqual(sc.score_matrix[1, 0], 0.99843, 5)
+        self.assertTrue(np.isnan(sc.score_matrix[2, 0]))
+        self.assertTrue(np.isnan(sc.score_matrix[3, 0]))
+        self.assertTrue(np.isnan(sc.score_matrix[4, 0]))
+        self.assertAlmostEqual(sc.score_matrix[5, 0], 1.0)
+        self.assertTrue(np.isnan(sc.score_matrix[6, 0]))
+
+    def test_added_mdl_contacts(self):
+
+        # binding site for ligand in chain G consists of chains A and B
+        prot = _LoadMMCIF("1r8q.cif.gz").Copy()
+
+        # model has the full binding site
+        mdl = mol.CreateEntityFromView(prot.Select("cname=A,B,G"), True)
+
+        # chain C has same sequence as chain A but is not in contact
+        # with ligand in chain G
+        # target has thus incomplete binding site only from chain B
+        trg = mol.CreateEntityFromView(prot.Select("cname=B,C,G"), True)
+
+        # if added model contacts are not considered, the incomplete binding
+        # site only from chain B is perfectly reproduced by model which also has
+        # chain B
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, add_mdl_contacts=False)
+        self.assertAlmostEqual(sc.score_matrix[0,0], 1.0, 5)
+
+        # if added model contacts are considered, contributions from chain B are
+        # perfectly reproduced but all contacts of ligand towards chain A are
+        # added as penalty
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, add_mdl_contacts=True)
+
+        lig = prot.Select("cname=G")
+        A_count = 0
+        B_count = 0
+        for a in lig.atoms:
+            close_atoms = mdl.FindWithin(a.GetPos(), sc.lddt_pli_radius)
+            for ca in close_atoms:
+                cname = ca.GetChain().GetName()
+                if cname == "G":
+                    pass # its a ligand atom...
+                elif cname == "A":
+                    A_count += 1
+                elif cname == "B":
+                    B_count += 1
+                
+        self.assertAlmostEqual(sc.score_matrix[0,0],
+                               B_count/(A_count + B_count), 5)
+
+        # Same as before but additionally we remove residue TRP.66 
+        # from chain C in the target to test mapping magic...
+        # Chain C is NOT in contact with the ligand but we only
+        # add contacts from chain A as penalty that are mappable
+        # to the closest chain with same sequence. That would be
+        # chain C
+        query = "cname=B,G or (cname=C and rnum!=66)"
+        trg = mol.CreateEntityFromView(prot.Select(query), True)
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, add_mdl_contacts=True)
+
+        TRP66_count = 0
+        for a in lig.atoms:
+            close_atoms = mdl.FindWithin(a.GetPos(), sc.lddt_pli_radius)
+            for ca in close_atoms:
+                cname = ca.GetChain().GetName()
+                if cname == "A" and ca.GetResidue().GetNumber().GetNum() == 66:
+                    TRP66_count += 1
+
+        self.assertEqual(TRP66_count, 134)
+
+        # remove TRP66_count from original penalty
+        self.assertAlmostEqual(sc.score_matrix[0,0],
+                               B_count/(A_count + B_count - TRP66_count), 5)        
+
+        # Move a random atom in the model from chain B towards the ligand center
+        # chain B is also present in the target and interacts with the ligand,
+        # but that atom would be far away and thus adds to the penalty. Since
+        # the ligand is small enough, the number of added contacts should be
+        # exactly the number of ligand atoms.
+        mdl_ed = mdl.EditXCS()
+        at = mdl.FindResidue("B", mol.ResNum(8)).FindAtom("NZ")
+        mdl_ed.SetAtomPos(at, lig.geometric_center)
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, add_mdl_contacts=True)
 
-        mdl = mdl_1r8q.Select("cname=D or cname=F")
-        trg = trg_4c0a.Select("cname=C or cname=I")
+        # compared to the last assertAlmostEqual, we add the number of ligand
+        # atoms as additional penalties
+        self.assertAlmostEqual(sc.score_matrix[0,0],
+                               B_count/(A_count + B_count - TRP66_count + \
+                               lig.GetAtomCount()), 5)
 
-        with self.assertRaises(RuntimeError):
-            sc = LigandScorer(mdl, trg, [mdl.FindResidue("F", 1)], [trg.FindResidue("I", 1)], check_resnames=True)
-            sc._compute_scores()
+    def test_assignment(self):
+        trg = _LoadMMCIF("1r8q.cif.gz")
+        mdl = _LoadMMCIF("P84080_model_02.cif.gz")
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg)
+        self.assertEqual(sc.assignment, [(1, 0)])
 
-        sc = LigandScorer(mdl, trg, [mdl.FindResidue("F", 1)], [trg.FindResidue("I", 1)], check_resnames=False)
-        sc._compute_scores()
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg)
+        self.assertEqual(sc.assignment, [(5, 0)])
 
-    def test__scores(self):
+    def test_dict_results_rmsd(self):
         """Test that the scores are computed correctly
         """
         # 4C0A has more ligands
         trg = _LoadMMCIF("1r8q.cif.gz")
         trg_4c0a = _LoadMMCIF("4c0a.cif.gz")
-        sc = LigandScorer(trg, trg_4c0a, None, None, check_resnames=False)
-
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(trg, trg_4c0a, None, None)
         expected_keys = {"J", "F"}
-        self.assertFalse(expected_keys.symmetric_difference(sc.rmsd.keys()))
-        self.assertFalse(expected_keys.symmetric_difference(sc.rmsd_details.keys()))
-        self.assertFalse(expected_keys.symmetric_difference(sc.lddt_pli.keys()))
-        self.assertFalse(expected_keys.symmetric_difference(sc.lddt_pli_details.keys()))
-
+        self.assertFalse(expected_keys.symmetric_difference(sc.score.keys()))
+        self.assertFalse(expected_keys.symmetric_difference(sc.aux.keys()))
         # rmsd
-        self.assertAlmostEqual(sc.rmsd["J"][mol.ResNum(1)], 0.8016608357429504, 5)
-        self.assertAlmostEqual(sc.rmsd["F"][mol.ResNum(1)], 0.9286373257637024, 5)
+        self.assertAlmostEqual(sc.score["J"][mol.ResNum(1)], 0.8016608357429504, 5)
+        self.assertAlmostEqual(sc.score["F"][mol.ResNum(1)], 0.9286373257637024, 5)
         # rmsd_details
-        self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["chain_mapping"], {'F': 'D', 'C': 'C'})
-        self.assertEqual(len(sc.rmsd_details["J"][mol.ResNum(1)]["bs_ref_res"]), 15)
-        self.assertEqual(len(sc.rmsd_details["J"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
-        self.assertEqual(len(sc.rmsd_details["J"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
-        self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["target_ligand"].qualified_name, 'I.G3D1')
-        self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["model_ligand"].qualified_name, 'J.G3D1')
-        self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["chain_mapping"], {'B': 'B', 'G': 'A'})
-        self.assertEqual(len(sc.rmsd_details["F"][mol.ResNum(1)]["bs_ref_res"]), 15)
-        self.assertEqual(len(sc.rmsd_details["F"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
-        self.assertEqual(len(sc.rmsd_details["F"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
-        self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["target_ligand"].qualified_name, 'K.G3D1')
-        self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["model_ligand"].qualified_name, 'F.G3D1')
+        self.assertEqual(sc.aux["J"][mol.ResNum(1)]["chain_mapping"], {'F': 'D', 'C': 'C'})
+        self.assertEqual(len(sc.aux["J"][mol.ResNum(1)]["bs_ref_res"]), 15)
+        self.assertEqual(len(sc.aux["J"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+        self.assertEqual(len(sc.aux["J"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
+        self.assertEqual(sc.aux["J"][mol.ResNum(1)]["target_ligand"].qualified_name, 'I.G3D1')
+        self.assertEqual(sc.aux["J"][mol.ResNum(1)]["model_ligand"].qualified_name, 'J.G3D1')
+        self.assertEqual(sc.aux["F"][mol.ResNum(1)]["chain_mapping"], {'B': 'B', 'G': 'A'})
+        self.assertEqual(len(sc.aux["F"][mol.ResNum(1)]["bs_ref_res"]), 15)
+        self.assertEqual(len(sc.aux["F"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+        self.assertEqual(len(sc.aux["F"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
+        self.assertEqual(sc.aux["F"][mol.ResNum(1)]["target_ligand"].qualified_name, 'K.G3D1')
+        self.assertEqual(sc.aux["F"][mol.ResNum(1)]["model_ligand"].qualified_name, 'F.G3D1')
+
+    def test_dict_results_lddtpli(self):
+        """Test that the scores are computed correctly
+        """
+        # 4C0A has more ligands
+        trg = _LoadMMCIF("1r8q.cif.gz")
+        trg_4c0a = _LoadMMCIF("4c0a.cif.gz")
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(trg, trg_4c0a, None, None,
+                                                  add_mdl_contacts=False,
+                                                  lddt_pli_binding_site_radius = 4.0)
+        expected_keys = {"J", "F"}
+        self.assertFalse(expected_keys.symmetric_difference(sc.score.keys()))
+        self.assertFalse(expected_keys.symmetric_difference(sc.aux.keys()))
 
         # lddt_pli
-        self.assertAlmostEqual(sc.lddt_pli["J"][mol.ResNum(1)], 0.9127105666156202, 5)
-        self.assertAlmostEqual(sc.lddt_pli["F"][mol.ResNum(1)], 0.915929203539823, 6)
+        self.assertAlmostEqual(sc.score["J"][mol.ResNum(1)], 0.9127105666156202, 5)
+        self.assertAlmostEqual(sc.score["F"][mol.ResNum(1)], 0.915929203539823, 5)
         # lddt_pli_details
-        self.assertAlmostEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["rmsd"], 0.8016608357429504, 4)
-        self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["lddt_pli_n_contacts"], 5224)
-        self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["chain_mapping"], {'F': 'D', 'C': 'C'})
-        self.assertEqual(len(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_ref_res"]), 15)
-        self.assertEqual(len(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
-        self.assertEqual(len(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
-        self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["target_ligand"].qualified_name, 'I.G3D1')
-        self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["model_ligand"].qualified_name, 'J.G3D1')
-        self.assertAlmostEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["rmsd"], 0.9286373257637024, 4)
-        self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["lddt_pli_n_contacts"], 5424)
-        self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["chain_mapping"], {'B': 'B', 'G': 'A'})
-        self.assertEqual(len(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_ref_res"]), 15)
-        self.assertEqual(len(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
-        self.assertEqual(len(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
-        self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["target_ligand"].qualified_name, 'K.G3D1')
-        self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["model_ligand"].qualified_name, 'F.G3D1')
-
-    def test_global_chain_mapping(self):
-        """Test that the global and local chain mappings works.
-
-        For RMSD, A: A results in a better chain mapping. However, C: A is a
-        better global chain mapping from an lDDT perspective (and lDDT-PLI).
-        """
+        self.assertEqual(sc.aux["J"][mol.ResNum(1)]["lddt_pli_n_contacts"], 653)
+        self.assertEqual(len(sc.aux["J"][mol.ResNum(1)]["bs_ref_res"]), 15)
+        self.assertEqual(sc.aux["J"][mol.ResNum(1)]["target_ligand"].qualified_name, 'I.G3D1')
+        self.assertEqual(sc.aux["J"][mol.ResNum(1)]["model_ligand"].qualified_name, 'J.G3D1')
+        self.assertEqual(sc.aux["F"][mol.ResNum(1)]["lddt_pli_n_contacts"], 678)
+        self.assertEqual(len(sc.aux["F"][mol.ResNum(1)]["bs_ref_res"]), 15)
+        self.assertEqual(sc.aux["F"][mol.ResNum(1)]["target_ligand"].qualified_name, 'K.G3D1')
+        self.assertEqual(sc.aux["F"][mol.ResNum(1)]["model_ligand"].qualified_name, 'F.G3D1')
+
+        # lddt_pli with added mdl contacts
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(trg, trg_4c0a, None, None,
+                                                  add_mdl_contacts=True)
+        self.assertAlmostEqual(sc.score["J"][mol.ResNum(1)], 0.8988340192043895, 5)
+        self.assertAlmostEqual(sc.score["F"][mol.ResNum(1)], 0.9039735099337749, 5)
+        # lddt_pli_details
+        self.assertEqual(sc.aux["J"][mol.ResNum(1)]["lddt_pli_n_contacts"], 729)
+        self.assertEqual(len(sc.aux["J"][mol.ResNum(1)]["bs_ref_res"]), 63)
+        self.assertEqual(sc.aux["J"][mol.ResNum(1)]["target_ligand"].qualified_name, 'I.G3D1')
+        self.assertEqual(sc.aux["J"][mol.ResNum(1)]["model_ligand"].qualified_name, 'J.G3D1')
+        self.assertEqual(sc.aux["F"][mol.ResNum(1)]["lddt_pli_n_contacts"], 755)
+        self.assertEqual(len(sc.aux["F"][mol.ResNum(1)]["bs_ref_res"]), 62)
+        self.assertEqual(sc.aux["F"][mol.ResNum(1)]["target_ligand"].qualified_name, 'K.G3D1')
+        self.assertEqual(sc.aux["F"][mol.ResNum(1)]["model_ligand"].qualified_name, 'F.G3D1')
+
+    def test_ignore_binding_site(self):
+        """Test that we ignore non polymer stuff in the binding site.
+         NOTE: we should consider changing this behavior in the future and take
+         other ligands, peptides and short oligomers into account for superposition.
+         When that's the case this test should be adapter
+         """
+        trg = _LoadMMCIF("1SSP.cif.gz")
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(trg, trg, None, None)
+        expected_bs_ref_res = ['C.GLY62', 'C.GLN63', 'C.ASP64', 'C.PRO65', 'C.TYR66', 'C.CYS76', 'C.PHE77', 'C.ASN123', 'C.HIS187']
+        ost.PushVerbosityLevel(ost.LogLevel.Error)
+        self.assertEqual([str(r) for r in sc.aux["D"][1]["bs_ref_res"]], expected_bs_ref_res)
+        ost.PopVerbosityLevel()
+
+    def test_substructure_match(self):
+        """Test that substructure_match=True works."""
         trg = _LoadMMCIF("1r8q.cif.gz")
         mdl = _LoadMMCIF("P84080_model_02.cif.gz")
 
-        # Local by default
-        sc = LigandScorer(mdl, trg, None, None)
-        self.assertEqual(sc.rmsd_details["L_2"][1]["chain_mapping"], {'A': 'A'})
-        self.assertEqual(sc.lddt_pli_details["L_2"][1]["chain_mapping"], {'C': 'A'})
+        trg_g3d1 = trg.FindResidue("F", 1)
+        mdl_g3d = mdl.FindResidue("L_2", 1)
+
+        # Skip PA, PB and O[1-3]A and O[1-3]B in target and model
+        # ie 8 / 32 atoms => coverage 0.75
+        # We assume atom index are fixed and won't change
+        trg_g3d1_sub_ent = trg_g3d1.Select("aindex>6019")
+        trg_g3d1_sub = trg_g3d1_sub_ent.residues[0]
 
-        # Global
-        sc = LigandScorer(mdl, trg, None, None, global_chain_mapping=True)
-        self.assertEqual(sc.rmsd_details["L_2"][1]["chain_mapping"], {'C': 'A'})
-        self.assertEqual(sc.lddt_pli_details["L_2"][1]["chain_mapping"], {'C': 'A'})
+        # without enabling substructure matches
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl.Select("protein=True"), trg.Select("protein=True"),
+                                                model_ligands=[mdl_g3d], target_ligands=[trg_g3d1_sub],
+                                                substructure_match=False)
+        self.assertEqual(sc.coverage_matrix.shape, (1,1))
+        self.assertTrue(np.isnan(sc.coverage_matrix[0,0]))
+        self.assertEqual(sc.state_matrix[0,0], 3) # error encoding for that particular issue
 
-        # Custom
-        sc = LigandScorer(mdl, trg, None, None, global_chain_mapping=True, custom_mapping={'A': 'A'})
-        self.assertEqual(sc.rmsd_details["L_2"][1]["chain_mapping"], {'A': 'A'})
-        self.assertEqual(sc.lddt_pli_details["L_2"][1]["chain_mapping"], {'A': 'A'})
+        # Substructure matches
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl.Select("protein=True"), trg.Select("protein=True"),
+                                                model_ligands=[mdl_g3d], target_ligands=[trg_g3d1_sub],
+                                                substructure_match=True)
+        self.assertEqual(sc.coverage_matrix.shape, (1,1))
+        self.assertEqual(sc.coverage_matrix[0,0], 0.75)
+        self.assertEqual(sc.state_matrix[0,0], 0) # no error encoded in state
 
-        # Custom only active with global chain mapping
-        sc = LigandScorer(mdl, trg, None, None, global_chain_mapping=False, custom_mapping={'A': 'A'})
-        self.assertEqual(sc.rmsd_details["L_2"][1]["chain_mapping"], {'A': 'A'})
-        self.assertEqual(sc.lddt_pli_details["L_2"][1]["chain_mapping"], {'C': 'A'})
+    def test_6jyf(self):
+        """6JYF initially caused issues in the CASP15-CAMEO/LIGATE paper where
+         the ligand RET was wrongly assigned to short copies of OLA that float
+          around and yielded higher scores.
+          Here we test that this is resolved correctly."""
+        mdl = _LoadPDB("6jyf_mdl.pdb")
+        trg = _LoadMMCIF("6jyf_trg.cif")
+        mdl_lig = _LoadEntity("6jyf_RET_pred.sdf")
+        mdl_lig_full = _LoadEntity("6jyf_RET_pred_complete.sdf")
 
-    def test_rmsd_assignment(self):
-        """Test that the RMSD-based assignment works.
+        # Problem is easily fixed by just prioritizing full coverage
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, model_ligands=[mdl_lig],
+                                                substructure_match=True)
+        self.assertEqual(len(sc.assignment), 1) # only one mdl ligand => 1 assignment
+        trg_lig_idx, mdl_lig_idx = sc.assignment[0]
+        self.assertEqual(sc.coverage_matrix[trg_lig_idx, mdl_lig_idx], 1.0)
+        self.assertEqual(sc.aux['00001_'][1]["target_ligand"].name, "RET")
+        self.assertAlmostEqual(sc.score['00001_'][1], 15.56022, 4)
+        self.assertAlmostEqual(sc.coverage_matrix[0,0], 1.)
+        self.assertTrue(np.isnan(sc.coverage_matrix[1,0]))
+        self.assertTrue(np.isnan(sc.coverage_matrix[2,0]))
+        self.assertTrue(np.isnan(sc.coverage_matrix[3,0]))
+        self.assertTrue(np.isnan(sc.coverage_matrix[4,0]))
+        self.assertTrue(np.isnan(sc.coverage_matrix[5,0]))
+        self.assertTrue(np.isnan(sc.coverage_matrix[6,0]))
+        self.assertTrue(np.isnan(sc.coverage_matrix[7,0]))
+        self.assertAlmostEqual(sc.coverage_matrix[8,0], 0.5)
+        self.assertAlmostEqual(sc.coverage_matrix[9,0], 0.3)
+        self.assertAlmostEqual(sc.coverage_matrix[10,0], 0.45)
+        self.assertTrue(np.isnan(sc.coverage_matrix[11,0]))
+        self.assertTrue(np.isnan(sc.coverage_matrix[12,0]))
+        self.assertAlmostEqual(sc.coverage_matrix[13,0], 0.55)
 
-        For RMSD, A: A results in a better chain mapping. However, C: A is a
-        better global chain mapping from an lDDT perspective (and lDDT-PLI).
+        # We need to make sure that it also works if the match is partial.
+        # For that we load the complete ligand incl. the O missing in target
+        # with a coverage of around 95% only.
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, model_ligands=[mdl_lig_full],
+                                                substructure_match=True)
+        self.assertEqual(len(sc.assignment), 1) # only one mdl ligand => 1 assignment
+        trg_lig_idx, mdl_lig_idx = sc.assignment[0]
+        self.assertAlmostEqual(sc.coverage_matrix[trg_lig_idx, mdl_lig_idx],0.95238096)
+        self.assertEqual(sc.aux['00001_'][1]["target_ligand"].name, "RET")
+        self.assertAlmostEqual(sc.score['00001_'][1], 15.56022, 4)
+
+        # Next, we check that coverage_delta has an effect. With a large
+        # delta of 0.5 we will assign to OLA which has a higher RMSD
+        # but a coverage of 0.52 only.
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, model_ligands=[mdl_lig_full],
+                                                substructure_match=True,
+                                                coverage_delta=0.5)
+        self.assertEqual(len(sc.assignment), 1) # only one mdl ligand => 1 assignment
+        trg_lig_idx, mdl_lig_idx = sc.assignment[0]
+        self.assertAlmostEqual(sc.coverage_matrix[trg_lig_idx, mdl_lig_idx],  0.52380955)
+        self.assertEqual(sc.aux['00001_'][1]["target_ligand"].name, "OLA")
+        self.assertAlmostEqual(sc.score['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")
 
-        # By default, assignment differs between RMSD and lDDT-PLI in this
-        # specific test case, so we can first ensure it does.
-        # For now we skip as this is slow
-        # sc = LigandScorer(mdl, trg, None, None)
-        # assert sc.rmsd_details["L_2"][1]["target_ligand"] != sc.lddt_pli_details["L_2"][1]["target_ligand"]
+        # Pass entity views
+        trg_lig = [trg.Select("cname=F")]
+        mdl_lig = [mdl.Select("rname=G3D")]
 
-        # RMSD assignment forces the same assignment
-        sc = LigandScorer(mdl, trg, None, None, rmsd_assignment=True)
-        self.assertEqual(sc.rmsd_details["L_2"][1]["target_ligand"], sc.lddt_pli_details["L_2"][1]["target_ligand"])
+        # G3D has 72 isomorphic mappings to itself.
+        # Limit to 10 to raise
+        symmetries = ligand_scoring_base.ComputeSymmetries(mdl_lig[0], trg_lig[0], max_symmetries=100)
+        self.assertEqual(len(symmetries), 72)
+        with self.assertRaises(TooManySymmetriesError):
+            ligand_scoring_base.ComputeSymmetries(mdl_lig[0], trg_lig[0], max_symmetries=10)
 
-    def test_ignore_binding_site(self):
-        """Test that we ignore non polymer stuff in the binding site.
-         NOTE: we should consider changing this behavior in the future and take
-         other ligands, peptides and short oligomers into account for superposition.
-         When that's the case this test should be adapter
-         """
-        trg = _LoadMMCIF("1SSP.cif.gz")
-        sc = LigandScorer(trg, trg, None, None)
-        expected_bs_ref_res = ['C.GLY62', 'C.GLN63', 'C.ASP64', 'C.PRO65', 'C.TYR66', 'C.CYS76', 'C.PHE77', 'C.ASN123', 'C.HIS187']
-        ost.PushVerbosityLevel(ost.LogLevel.Error)
-        self.assertEqual([str(r) for r in sc.rmsd_details["D"][1]["bs_ref_res"]], expected_bs_ref_res)
-        ost.PopVerbosityLevel()
+        # Check the unassignment
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, mdl_lig, trg_lig,
+                                                max_symmetries=10)
+
+        self.assertFalse("L_2" in sc.score)
+        self.assertEqual(sc.assignment, [])
+        self.assertEqual(sc.unassigned_target_ligands, [0])
+        self.assertEqual(sc.unassigned_model_ligands, [0])
+
+        trg_report, trg_pair_report = sc.get_target_ligand_state_report(0)
+        mdl_report, mdl_pair_report = sc.get_model_ligand_state_report(0)
+
+        # the individual ligands are OK
+        self.assertEqual(trg_report["short desc"], "OK")
+        self.assertEqual(mdl_report["short desc"], "OK")
+
+        # but there are too many symmetries
+        self.assertEqual(len(trg_pair_report), 1)
+        self.assertEqual(len(mdl_pair_report), 1)
+        self.assertEqual(trg_pair_report[0]["short desc"], "symmetries")
+        self.assertEqual(mdl_pair_report[0]["short desc"], "symmetries")
+
+    def test_no_binding_site(self):
+        """
+        Test the behavior when there's no binding site in proximity of
+        the ligand. This test was introduced to identify some subtle issues
+        with the ligand assignment that can cause it to enter an infinite
+        loop when the data matrices are not filled properly.
+        """
+        trg = _LoadMMCIF("1r8q.cif.gz").Copy()
+        mdl = trg.Copy()
+
+        trg_zn = trg.FindResidue("H", 1)
+        trg_g3d = trg.FindResidue("F", 1)
+
+        # Move the zinc out of the reference binding site...
+        ed = trg.EditXCS()
+        ed.SetAtomPos(trg_zn.FindAtom("ZN"),
+                      trg_zn.FindAtom("ZN").pos + geom.Vec3(6, 0, 0))
+        # Remove some atoms from G3D to decrease coverage. This messed up
+        # the assignment in the past.
+        ed.DeleteAtom(trg_g3d.FindAtom("O6"))
+        ed.UpdateICS()
+
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg,
+                                                target_ligands=[trg_zn, trg_g3d],
+                                                coverage_delta=0, substructure_match=True)
+
+        self.assertTrue(np.isnan(sc.score_matrix[0, 3]))
+
+        trg_report, trg_pair_report = sc.get_target_ligand_state_report(0)
+
+        exp_lig_report = {'state': 10.0,
+                          'short desc': 'binding_site',
+                          'desc': 'No residues were in proximity of the target ligand.'}
+
+        exp_pair_report = [{'state': 1, 'short desc': 'identity',
+                            'desc': 'Ligands could not be matched (by subgraph isomorphism)',
+                            'indices': [0, 1, 2, 4, 5, 6]},
+                           {'state': 6, 'short desc': 'single_ligand_issue',
+                            'desc': 'Cannot compute valid pairwise score as either model or target ligand have non-zero state.',
+                            'indices': [3]}]
+
+        # order of report is fix
+        self.assertDictEqual(trg_report, exp_lig_report)
+        self.assertDictEqual(trg_pair_report[0], exp_pair_report[0])
+        self.assertDictEqual(trg_pair_report[1], exp_pair_report[1])
+
+
+    def test_no_lddt_pli_contact(self):
+        """
+        Test behaviour where a binding site has no lDDT-PLI contacts.
+
+        We give two copies of the target ligand which have binding site atoms
+        within radius=5A but no atoms at 4A. We set lddt_pli_radius=4 so that
+        there are no contacts for the lDDT-PLI computation, and lDDT is None.
+
+        We check that:
+        - We don't get an lDDT-PLI assignment
+        - Both target ligands are unassigned and have the
+        - We get an RMSD assignment
+        - The second copy of the target and model ligands ensure that the
+          disambiguation code (which checks for the best lDDT-PLI when 2 RMSDs
+          are identical) works in this case (where there is no lDDT-PLI to
+          disambiguate the RMSDs).
+        - We get lDDT-PLI = None with RMSD assignment
+        """
+        trg = _LoadPDB("T1118v1.pdb")
+        trg_lig = _LoadEntity("T1118v1_001.sdf")
+        mdl = _LoadPDB("T1118v1LG035_1.pdb")
+        mdl_lig = _LoadEntity("T1118v1LG035_1_1_1.sdf")
+
+        # Ensure it's unassigned in lDDT
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, [mdl_lig, mdl_lig],
+                                                  [trg_lig, trg_lig],
+                                                  lddt_pli_radius=4,
+                                                  rename_ligand_chain=True)
+
+        # assignment should be empty
+        self.assertEqual(len(sc.assignment), 0)
+        self.assertEqual(sc.unassigned_target_ligands, [0, 1])
+        self.assertEqual(sc.unassigned_model_ligands, [0, 1])
+
+        expected_report = [{'state': 10, 'short desc': 'no_contact',
+                            'desc': 'There were no lDDT contacts between the binding site and the ligand, and lDDT-PLI is undefined.',
+                            'indices': [0, 1]}]
+
+        # both target ligands are expected to have the same report => no_contact
+        report_1, report_pair_1 = sc.get_target_ligand_state_report(0)
+        report_2, report_pair_2 = sc.get_target_ligand_state_report(1)
+        self.assertEqual(len(report_pair_1), 1)
+        self.assertEqual(len(report_pair_2), 1)
+        self.assertDictEqual(report_pair_1[0], expected_report[0])
+        self.assertDictEqual(report_pair_2[0], expected_report[0])
+
+
+        # However RMSD should be assigned
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, [mdl_lig, mdl_lig],
+                                                [trg_lig, trg_lig],
+                                                bs_radius=5, rename_ligand_chain=True)
+
+        self.assertEqual(sc.assignment, [(0,0), (1,1)])
+        self.assertEqual(sc.unassigned_target_ligands, [])
+        self.assertEqual(sc.unassigned_model_ligands, [])
+
+        self.assertAlmostEqual(sc.score['00001_FE'][1], 2.1703, 4)
+        self.assertAlmostEqual(sc.score['00001_FE_2'][1], 2.1703, 4)
+
+        expected_report = [{'state': 0, 'short desc': 'OK',
+                            'desc': 'OK',
+                            'indices': [0, 1]}]
+
+        # both target ligands are expected to have the same report => no_contact
+        report_1, report_pair_1 = sc.get_target_ligand_state_report(0)
+        report_2, report_pair_2 = sc.get_target_ligand_state_report(1)
+        self.assertEqual(len(report_pair_1), 1)
+        self.assertEqual(len(report_pair_2), 1)
+        self.assertDictEqual(report_pair_1[0], expected_report[0])
+        self.assertDictEqual(report_pair_2[0], expected_report[0])
 
     def test_unassigned_reasons(self):
         """Test reasons for being unassigned."""
@@ -505,9 +796,9 @@ class TestLigandScoring(unittest.TestCase):
 
         # Add 3 MG in model: assignment/stoichiometry
         mg_pos = [
-            mdl.geometric_center,
-            mdl.geometric_center + 1,
-            mdl.geometric_center + 100
+            geom.Vec3(3.871, 12.343, 44.485),
+            geom.Vec3(3.871, 12.343, 44.485) + 1,
+            geom.Vec3(3.871, 12.343, 44.485) + 100
         ]
         for i in range(3):
             new_chain = mdl_ed.InsertChain("L_MG_%d" % i)
@@ -519,73 +810,59 @@ class TestLigandScoring(unittest.TestCase):
         mdl_ed.UpdateICS()
         trg_ed.UpdateICS()
 
-        sc = LigandScorer(mdl, trg, None, None, unassigned=True)
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, None, None)
 
         # Check unassigned targets
         # NA: not in contact with target
         trg_na = sc.target.FindResidue("L_NA", 1)
-        self.assertEqual(sc.unassigned_target_ligands["L_NA"][1], "binding_site")
-        # ZN: no representation
-        trg_zn = sc.target.FindResidue("H", 1)
-        self.assertEqual(sc.unassigned_target_ligands["H"][1], "model_representation")
+        self.assertEqual(sc.unassigned_target_ligands_reasons["L_NA"][1], "no_contact")
         # AFB: not identical to anything in the model
         trg_afb = sc.target.FindResidue("G", 1)
-        self.assertEqual(sc.unassigned_target_ligands["G"][1], "identity")
+        self.assertEqual(sc.unassigned_target_ligands_reasons["G"][1], "identity")
         # F.G3D1: J.G3D1 assigned instead
         trg_fg3d1 = sc.target.FindResidue("F", 1)
-        self.assertEqual(sc.unassigned_target_ligands["F"][1], "stoichiometry")
+        self.assertEqual(sc.unassigned_target_ligands_reasons["F"][1], "stoichiometry")
         # CMO: disconnected
         trg_cmo1 = sc.target.FindResidue("L_CMO", 1)
-        self.assertEqual(sc.unassigned_target_ligands["L_CMO"][1], "disconnected")
-        # J.G3D1: assigned to L_2.G3D1 => error
-        trg_jg3d1 = sc.target.FindResidue("J", 1)
-        with self.assertRaises(RuntimeError):
-            sc._find_unassigned_target_ligand_reason(trg_jg3d1)
-        self.assertNotIn("J", sc.unassigned_target_ligands)
-        # Raises with an invalid ligand
-        with self.assertRaises(ValueError):
-            sc._find_unassigned_target_ligand_reason(sc.model_ligands[0])
+        self.assertEqual(sc.unassigned_target_ligands_reasons["L_CMO"][1], "disconnected")
+        # J.G3D1: assigned to L_2.G3D1 => check if it is assigned
+        self.assertTrue(5 not in sc.unassigned_target_ligands)
+        self.assertNotIn("J", sc.unassigned_target_ligands_reasons)
 
         # Check unassigned models
         # OXY: not identical to anything in the model
         mdl_oxy = sc.model.FindResidue("L_OXY", 1)
-        self.assertEqual(sc.unassigned_model_ligands["L_OXY"][1], "identity")
-        self.assertIsNone(sc.lddt_pli["L_OXY"][1])
+        self.assertEqual(sc.unassigned_model_ligands_reasons["L_OXY"][1], "identity")
+        self.assertTrue("L_OXY" not in sc.score)
         # NA: not in contact with target
         mdl_na = sc.model.FindResidue("L_NA", 1)
-        self.assertEqual(sc.unassigned_model_ligands["L_NA"][1], "binding_site")
-        self.assertIsNone(sc.lddt_pli["L_NA"][1])
-        # ZN: no representation
-        mdl_zn = sc.model.FindResidue("L_ZN", 1)
-        self.assertEqual(sc.unassigned_model_ligands["L_ZN"][1], "model_representation")
-        self.assertIsNone(sc.lddt_pli["L_ZN"][1])
+        self.assertEqual(sc.unassigned_model_ligands_reasons["L_NA"][1], "no_contact")
+        self.assertTrue("L_NA" not in sc.score)
+ 
         # MG in L_MG_2 has stupid coordinates and is not assigned
         mdl_mg_2 = sc.model.FindResidue("L_MG_2", 1)
-        self.assertEqual(sc.unassigned_model_ligands["L_MG_2"][1], "stoichiometry")
-        self.assertIsNone(sc.lddt_pli["L_MG_2"][1])
-        # MG in L_MG_0: assigned to I.MG1 => error
-        mdl_mg_0 = sc.model.FindResidue("L_MG_0", 1)
-        with self.assertRaises(RuntimeError):
-            sc._find_unassigned_model_ligand_reason(mdl_mg_0)
-        self.assertNotIn("L_MG_0", sc.unassigned_model_ligands)
+        self.assertEqual(sc.unassigned_model_ligands_reasons["L_MG_2"][1], "stoichiometry")
+        self.assertTrue("L_MG_2" not in sc.score)
+
+        self.assertNotIn("L_MG_0", sc.unassigned_model_ligands_reasons)
         # CMO: disconnected
         mdl_cmo1 = sc.model.FindResidue("L_CMO", 1)
-        self.assertEqual(sc.unassigned_model_ligands["L_CMO"][1], "disconnected")
-        # Raises with an invalid ligand
-        with self.assertRaises(ValueError):
-            sc._find_unassigned_model_ligand_reason(sc.target_ligands[0])
+        self.assertEqual(sc.unassigned_model_ligands_reasons["L_CMO"][1], "disconnected")
 
         # Should work with rmsd_assignment too
-        sc = LigandScorer(mdl, trg, None, None, unassigned=True,
-                          rmsd_assignment=True)
-        self.assertEqual(sc.unassigned_model_ligands, {
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, None, None,
+                                                full_bs_search=True)
+
+
+
+        self.assertDictEqual(sc.unassigned_model_ligands_reasons, {
             'L_ZN': {1: 'model_representation'},
             'L_NA': {1: 'binding_site'},
             'L_OXY': {1: 'identity'},
             'L_MG_2': {1: 'stoichiometry'},
             "L_CMO": {1: 'disconnected'}
         })
-        self.assertEqual(sc.unassigned_target_ligands, {
+        self.assertDictEqual(sc.unassigned_target_ligands_reasons, {
             'G': {1: 'identity'},
             'H': {1: 'model_representation'},
             'J': {1: 'stoichiometry'},
@@ -593,116 +870,50 @@ class TestLigandScoring(unittest.TestCase):
             'L_NA': {1: 'binding_site'},
             "L_CMO": {1: 'disconnected'}
         })
-        self.assertIsNone(sc.lddt_pli["L_OXY"][1])
+        self.assertTrue("L_OXY" not in sc.score)
 
         # With missing ligands
-        sc = LigandScorer(mdl.Select("cname=A"), trg, None, None)
-        self.assertEqual(sc.unassigned_target_ligands["E"][1], 'no_ligand')
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl.Select("cname=A"), trg, None, None)
+        self.assertEqual(sc.unassigned_target_ligands_reasons["E"][1], 'no_ligand')
 
-        sc = LigandScorer(mdl, trg.Select("cname=A"), None, None)
-        self.assertEqual(sc.unassigned_model_ligands["L_2"][1], 'no_ligand')
+        sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg.Select("cname=A"), None, None)
+        self.assertEqual(sc.unassigned_model_ligands_reasons["L_2"][1], 'no_ligand')
 
-        sc = LigandScorer(mdl.Select("cname=A"), trg, None, None,
-                          unassigned=True, rmsd_assignment=True)
-        self.assertEqual(sc.unassigned_target_ligands["E"][1], 'no_ligand')
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl.Select("cname=A"), trg, None, None)
+        self.assertEqual(sc.unassigned_target_ligands_reasons["E"][1], 'no_ligand')
 
-        sc = LigandScorer(mdl, trg.Select("cname=A"), None, None,
-                          unassigned=True, rmsd_assignment=True)
-        self.assertEqual(sc.unassigned_model_ligands["L_2"][1], 'no_ligand')
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg.Select("cname=A"), None, None)
+        self.assertEqual(sc.unassigned_model_ligands_reasons["L_2"][1], 'no_ligand')
 
         # However not everything must be missing
         with self.assertRaises(ValueError):
-            sc = LigandScorer(mdl.Select("cname=A"), trg.Select("cname=A"), None, None,
-                              unassigned=True, rmsd_assignment=True)
-
-
-    def test_substructure_match(self):
-        """Test that substructure_match=True works."""
-        trg = _LoadMMCIF("1r8q.cif.gz")
-        mdl = _LoadMMCIF("P84080_model_02.cif.gz")
-
-        trg_g3d1 = trg.FindResidue("F", 1)
-        mdl_g3d = mdl.FindResidue("L_2", 1)
-
-        # Skip PA, PB and O[1-3]A and O[1-3]B in target and model
-        # ie 8 / 32 atoms => coverage 0.75
-        # We assume atom index are fixed and won't change
-        trg_g3d1_sub_ent = trg_g3d1.Select("aindex>6019")
-        trg_g3d1_sub = trg_g3d1_sub_ent.residues[0]
-
-        # Substructure matches
-        sc = LigandScorer(mdl.Select("protein=True"), trg.Select("protein=True"),
-                          model_ligands=[mdl_g3d], target_ligands=[trg_g3d1_sub],
-                          substructure_match=True)
-        self.assertEqual(sc.rmsd_details["L_2"][1]["coverage"], 0.75)
-
-    def test_6jyf(self):
-        """6JYF initially caused issues in the CASP15-CAMEO/LIGATE paper where
-         the ligand RET was wrongly assigned to short copies of OLA that float
-          around and yielded higher scores.
-          Here we test that this is resolved correctly."""
-        mdl = _LoadPDB("6jyf_mdl.pdb")
-        trg = _LoadMMCIF("6jyf_trg.cif")
-        mdl_lig = _LoadEntity("6jyf_RET_pred.sdf")
-        mdl_lig_full = _LoadEntity("6jyf_RET_pred_complete.sdf")
-
-        # Problem is easily fixed by just prioritizing full coverage
-        sc = LigandScorer(mdl, trg, model_ligands=[mdl_lig],
-                          substructure_match=True)
-        self.assertEqual(sc.rmsd_details['00001_'][1]["coverage"], 1.0)
-        self.assertEqual(sc.rmsd_details['00001_'][1]["target_ligand"].name, "RET")
-        self.assertAlmostEqual(sc.rmsd['00001_'][1], 15.56022, 4)
-        self.assertTrue(np.array_equal(sc.coverage_matrix,
-                              np.array([[1, 0, 0, 0, 0, 0, 0, 0, 0.5, 0.3, 0.45, 0, 0, 0.55]]).transpose()))
-
-        # We need to make sure that it also works if the match is partial.
-        # For that we load the complete ligand incl. the O missing in target
-        # with a coverage of around 95% only.
-        sc = LigandScorer(mdl, trg, model_ligands=[mdl_lig_full],
-                          substructure_match=True)
-        self.assertTrue(sc.rmsd_details['00001_'][1]["coverage"] > 0.95)
-        self.assertEqual(sc.rmsd_details['00001_'][1]["target_ligand"].name, "RET")
-        self.assertAlmostEqual(sc.rmsd['00001_'][1], 15.56022, 4)
-
-        # Next, we check that coverage_delta has an effect. With a large
-        # delta of 0.5 we will assign to OLA which has a higher RMSD
-        # but a coverage of 0.52 only.
-        sc = LigandScorer(mdl, trg, model_ligands=[mdl_lig_full],
-                          substructure_match=True,
-                          coverage_delta=0.5)
-        self.assertTrue(sc.rmsd_details['00001_'][1]["coverage"] > 0.5)
-        self.assertEqual(sc.rmsd_details['00001_'][1]["target_ligand"].name, "OLA")
-        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"
-
+            sc = LigandScorer(mdl.Select("cname=A"), trg.Select("cname=A"), None, None)
+
+        # Test with partial bs search (full_bs_search=True)
+        # Here we expect L_MG_2 to be unassigned because of stoichiometry
+        # rather than model_representation, as it no longer matters so far from
+        # the binding site.
+        sc = ligand_scoring_scrmsd.SCRMSDScorer(mdl, trg, None, None,
+                                               full_bs_search=True)
+        self.assertEqual(sc.unassigned_model_ligands_reasons, {
+            'L_ZN': {1: 'model_representation'},
+            'L_NA': {1: 'binding_site'},
+            'L_OXY': {1: 'identity'},
+            'L_MG_2': {1: 'stoichiometry'},
+            "L_CMO": {1: 'disconnected'}
+        })
+        self.assertEqual(sc.unassigned_target_ligands_reasons, {
+            'G': {1: 'identity'},
+            'H': {1: 'model_representation'},
+            'J': {1: 'stoichiometry'},
+            'K': {1: 'identity'},
+            'L_NA': {1: 'binding_site'},
+            "L_CMO": {1: 'disconnected'}
+        })
 
 if __name__ == "__main__":
     from ost import testutils
     if testutils.DefaultCompoundLibIsSet():
         testutils.RunTests()
     else:
-        print('No compound lib available. Ignoring test_ligand_scoring.py tests.')
+        print('No compound lib available. Ignoring test_ligand_scoring.py tests.')
\ No newline at end of file
diff --git a/modules/mol/alg/tests/test_ost_dockq.py b/modules/mol/alg/tests/test_ost_dockq.py
new file mode 100644
index 0000000000000000000000000000000000000000..32c1322891ba1202f8cf829db5c33a4c753cbb83
--- /dev/null
+++ b/modules/mol/alg/tests/test_ost_dockq.py
@@ -0,0 +1,51 @@
+import unittest, os, sys
+import ost
+from ost import conop
+from ost import io, mol, seq, settings
+from ost.mol.alg import dockq
+import json
+
+def _LoadFile(file_name):
+    """Helper to avoid repeating input path over and over."""
+    return io.LoadPDB(os.path.join('testfiles', file_name))
+
+class TestDockQ(unittest.TestCase):
+
+    def test_dockq(self):
+
+        mdl = _LoadFile("lddtbs_mdl.pdb").Select("peptide=True")
+        trg = _LoadFile("lddtbs_ref_1r8q.1.pdb").Select("peptide=True")
+
+        dockq_result = dockq.DockQ(mdl, trg, "A", "B", "B", "A")
+
+        # compare to results computed with DockQ from https://github.com/bjornwallner/DockQ
+        # commit: 7a0a1c49ec70e2db68cb160abbe6aaf2f844a4ec
+        self.assertEqual(dockq_result["nnat"], 87)
+        self.assertEqual(dockq_result["nmdl"], 109)
+        self.assertAlmostEqual(dockq_result["fnat"], 0.828, places=3)
+        self.assertAlmostEqual(dockq_result["fnonnat"], 0.339, places=3)
+        self.assertAlmostEqual(dockq_result["irmsd"], 2.411, places=3)
+        self.assertAlmostEqual(dockq_result["lrmsd"], 6.568, places=3)
+        self.assertAlmostEqual(dockq_result["DockQ"], 0.578, places=3)
+
+        # enable "peptide mode" by passing -capri_peptide flag to DockQ executable
+        # not that we're dealing with a peptide here, but we can still check
+        # the slightly different parameterization...
+        dockq_result = dockq.DockQ(mdl, trg, "A", "B", "B", "A",
+                                   contact_dist_thresh = 4.0,
+                                   interface_dist_thresh = 8.0,
+                                   interface_cb = True)
+
+        self.assertEqual(dockq_result["nnat"], 54)
+        self.assertEqual(dockq_result["nmdl"], 76)
+        self.assertAlmostEqual(dockq_result["fnat"], 0.815, places=3)
+        self.assertAlmostEqual(dockq_result["fnonnat"], 0.421, places=3)
+        self.assertAlmostEqual(dockq_result["irmsd"], 1.579, places=3)
+        # for whatever reason, DockQ produces a slightly different number for
+        # lrmsd than above... Let's just slightly reduce accuracy
+        self.assertAlmostEqual(dockq_result["lrmsd"], 6.569, places=2)
+        self.assertAlmostEqual(dockq_result["DockQ"], 0.638, places=3)
+
+if __name__ == "__main__":
+    from ost import testutils
+    testutils.RunTests()
diff --git a/modules/mol/alg/tests/test_qsscore.py b/modules/mol/alg/tests/test_qsscore.py
index 5aed15ee8eb8f2591876b8862431e1680a41e88b..a753ee45b5b62e80a9eb57aa50ea86fd5dc85f21 100644
--- a/modules/mol/alg/tests/test_qsscore.py
+++ b/modules/mol/alg/tests/test_qsscore.py
@@ -78,7 +78,7 @@ class TestQSScore(unittest.TestCase):
 
         # we need to derive a chain mapping prior to scoring
         mapper = ChainMapper(target)
-        res = mapper.GetRigidMapping(model, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(model, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 0.472, places=2)
@@ -88,7 +88,7 @@ class TestQSScore(unittest.TestCase):
         ent_1 = _LoadFile('4ux8.1.pdb') # A2 B2 C2, symmetry: C2
         ent_2 = _LoadFile('3fub.2.pdb') # A2 B2   , symmetry: C2
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 0.825, 2)
@@ -99,7 +99,7 @@ class TestQSScore(unittest.TestCase):
         ent_2 = _LoadFile('4ux8.1.pdb') # A2 B2 C2, symmetry: C2
         ent_1 = _LoadFile('3fub.2.pdb') # A2 B2   , symmetry: C2
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 0.825, 2)
@@ -111,7 +111,7 @@ class TestQSScore(unittest.TestCase):
         ent_1 = _LoadFile('4ux8.1.pdb')
         ent_2 = _LoadFile('3fub.au.pdb')
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 0.356, 2)
@@ -127,29 +127,29 @@ class TestQSScore(unittest.TestCase):
         ent_1 = _LoadFile('1efu.1.pdb') # A2 B2, symmetry: C2
         ent_2 = _LoadFile('4pc6.1.pdb') # A B  , no symmetry
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
-        self.assertAlmostEqual(score_result.QS_global, 0.3131, 2)
-        self.assertAlmostEqual(score_result.QS_best, 0.941, 2)
+        self.assertAlmostEqual(score_result.QS_global, 0.3191, 2)
+        self.assertAlmostEqual(score_result.QS_best, 0.9781, 2)
 
     def test_hetero_case_2_switched_order(self):
         # different stoichiometry
         ent_2 = _LoadFile('1efu.1.pdb') # A2 B2, symmetry: C2
         ent_1 = _LoadFile('4pc6.1.pdb') # A B  , no symmetry
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
-        self.assertAlmostEqual(score_result.QS_global, 0.3131, 2)
-        self.assertAlmostEqual(score_result.QS_best, 0.941, 2)
+        self.assertAlmostEqual(score_result.QS_global, 0.3191, 2)
+        self.assertAlmostEqual(score_result.QS_best, 0.9781, 2)
 
     def test_hetero_case_3(self):
         # more chains
         ent_1 = _LoadFile('2vjt.1.pdb') # A6 B6, symmetry: D3
         ent_2 = _LoadFile('3dbj.1.pdb') # A3 B3, symmetry: C3
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 0.359, 2)
@@ -160,7 +160,7 @@ class TestQSScore(unittest.TestCase):
         ent_2 = _LoadFile('2vjt.1.pdb') # A6 B6, symmetry: D3
         ent_1 = _LoadFile('3dbj.1.pdb') # A3 B3, symmetry: C3
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 0.359, 2)
@@ -171,7 +171,7 @@ class TestQSScore(unittest.TestCase):
         ent_1 = _LoadFile('3ia3.1.pdb') # AB, no symmetry
         ent_2 = _LoadFile('3ia3.2.pdb') # BA, no symmetry
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 0.980, 2)
@@ -182,7 +182,7 @@ class TestQSScore(unittest.TestCase):
         ent_2 = _LoadFile('3ia3.1.pdb') # AB, no symmetry
         ent_1 = _LoadFile('3ia3.2.pdb') # BA, no symmetry
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 0.980, 2)
@@ -193,11 +193,11 @@ class TestQSScore(unittest.TestCase):
         target = _LoadFile('1eud_ref.pdb')               # AB, no symmetry
         model = _LoadFile('1eud_mdl_partial-dimer.pdb') # BA, no symmetry
         mapper = ChainMapper(target)
-        res = mapper.GetRigidMapping(model, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(model, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
-        self.assertAlmostEqual(score_result.QS_global, 0.323, 2)
-        self.assertAlmostEqual(score_result.QS_best, 0.921, 2)
+        self.assertAlmostEqual(score_result.QS_global, 0.321, 2)
+        self.assertAlmostEqual(score_result.QS_best, 0.932, 2)
 
     def test_hetero_model_switched_order(self):
         # same as above but with switched order to test for symmetric behaviour
@@ -205,11 +205,11 @@ class TestQSScore(unittest.TestCase):
         target = _LoadFile('1eud_mdl_partial-dimer.pdb') # BA, no symmetry
         model = _LoadFile('1eud_ref.pdb')               # AB, no symmetry
         mapper = ChainMapper(target)
-        res = mapper.GetRigidMapping(model, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(model, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
-        self.assertAlmostEqual(score_result.QS_global, 0.323, 2)
-        self.assertAlmostEqual(score_result.QS_best, 0.921, 2)
+        self.assertAlmostEqual(score_result.QS_global, 0.321, 2)
+        self.assertAlmostEqual(score_result.QS_best, 0.932, 2)
 
     def test_homo_1(self):
         # different stoichiometry SOD
@@ -219,11 +219,20 @@ class TestQSScore(unittest.TestCase):
         # penalties, let's use those to reproduce the old results as the alignments
         # would differ otherwise
         mapper = ChainMapper(ent_1, pep_gap_open = -5, pep_gap_ext = -2)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
-        self.assertAlmostEqual(score_result.QS_global, 0.147, 2)
-        self.assertAlmostEqual(score_result.QS_best, 0.866, 2)
+
+        # The alignments from parasail slightly differ. The sequence identities
+        # are in the range 40% but slightly lower for parasail alignments.
+        # however, the parasail alignments appear less gappy and "nicer".
+        # They nevertheless lead to lower QS-score.
+        if seq.alg.ParasailAvailable():
+            self.assertAlmostEqual(score_result.QS_global, 0.14757304498883386, 2)
+            self.assertAlmostEqual(score_result.QS_best, 0.7878766697963304, 2)
+        else:
+            self.assertAlmostEqual(score_result.QS_global, 0.14797023263299844, 2)
+            self.assertAlmostEqual(score_result.QS_best, 0.8666616636985371, 2)
 
     def test_homo_1_switched_order(self):
         # different stoichiometry SOD
@@ -233,18 +242,26 @@ class TestQSScore(unittest.TestCase):
         # penalties, let's use those to reproduce the old results as the alignments
         # would differ otherwise
         mapper = ChainMapper(ent_1, pep_gap_open = -5, pep_gap_ext = -2)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
-        self.assertAlmostEqual(score_result.QS_global, 0.147, 2)
-        self.assertAlmostEqual(score_result.QS_best, 0.866, 2)
+        # The alignments from parasail slightly differ. The sequence identities
+        # are in the range 40% but slightly lower for parasail alignments.
+        # however, the parasail alignments appear less gappy and "nicer".
+        # They nevertheless lead to lower QS-score.
+        if seq.alg.ParasailAvailable():
+            self.assertAlmostEqual(score_result.QS_global, 0.14757304498883386, 2)
+            self.assertAlmostEqual(score_result.QS_best, 0.7878766697963304, 2)
+        else:
+            self.assertAlmostEqual(score_result.QS_global, 0.14797023263299844, 2)
+            self.assertAlmostEqual(score_result.QS_best, 0.8666616636985371, 2)
 
     def test_homo_2(self):
         # broken cyclic symmetry
         ent_1 = _LoadFile('4r7y.1.pdb')   # A6, symmetry: C6
         ent_2 = ent_1.Select('cname=A,B') # A2, no symmetry
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 1/6, 2)
@@ -256,7 +273,7 @@ class TestQSScore(unittest.TestCase):
         ent_2 = _LoadFile('4r7y.1.pdb')   # A6, symmetry: C6
         ent_1 = ent_2.Select('cname=A,B') # A2, no symmetry
         mapper = ChainMapper(ent_1)
-        res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+        res = mapper.GetRMSDMapping(ent_2, strategy="greedy_iterative")
         qs_scorer = QSScorer.FromMappingResult(res)
         score_result = qs_scorer.Score(res.mapping)
         self.assertAlmostEqual(score_result.QS_global, 1/6, 2)
diff --git a/modules/mol/alg/tests/test_qsscoring.py b/modules/mol/alg/tests/test_qsscoring.py
index fc73c72d6b72a34dacb0365997460eba9c9e2a1d..f247609295a231362af6fe8e08f8fd7a5c75797d 100644
--- a/modules/mol/alg/tests/test_qsscoring.py
+++ b/modules/mol/alg/tests/test_qsscoring.py
@@ -1,6 +1,6 @@
 import unittest, os, sys
 import ost
-from ost import io, mol, settings
+from ost import io, mol, settings, seq
 # check if we can import: fails if numpy or scipy not available
 try:
   from ost.mol.alg.qsscoring import *
@@ -301,8 +301,18 @@ class TestQSscore(unittest.TestCase):
     ent_1 = _LoadFile('4dvh.1.pdb') # A2, symmetry: C2
     ent_2 = _LoadFile('4br6.1.pdb') # A4, symmetry: D2
     qs_scorer = QSscorer(ent_1, ent_2)
-    self.assertAlmostEqual(qs_scorer.global_score, 0.147, 2)
-    self.assertAlmostEqual(qs_scorer.best_score, 0.866, 2)
+
+    # The alignments from parasail slightly differ. The sequence identities
+    # are in the range 40% but slightly lower for parasail alignments.
+    # however, the parasail alignments appear less gappy and "nicer".
+    # They nevertheless lead to lower QS-score.
+    if seq.alg.ParasailAvailable():
+        self.assertAlmostEqual(qs_scorer.global_score, 0.14757304498883386, 2)
+        self.assertAlmostEqual(qs_scorer.best_score, 0.7878766697963304, 2)
+    else:
+        self.assertAlmostEqual(qs_scorer.global_score, 0.14797023263299844, 2)
+        self.assertAlmostEqual(qs_scorer.best_score, 0.8666616636985371, 2)
+
     self._CheckScorer(qs_scorer)
     # check properties
     self.assertFalse(qs_scorer.calpha_only)
diff --git a/modules/mol/alg/tests/testfiles/T1118v1.pdb b/modules/mol/alg/tests/testfiles/T1118v1.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..03fc8f0da6abc42047445654f0ebc28a93f233c8
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/T1118v1.pdb
@@ -0,0 +1,5326 @@
+ATOM      1  N   VAL A 100       7.275 -38.888  44.673  1.00 75.85           N  
+ATOM      2  CA  VAL A 100       8.491 -39.573  44.148  1.00 73.91           C  
+ATOM      3  C   VAL A 100       8.133 -40.184  42.799  1.00 72.22           C  
+ATOM      4  O   VAL A 100       7.863 -39.411  41.880  1.00 65.06           O  
+ATOM      5  CB  VAL A 100       8.981 -40.652  45.126  1.00 73.53           C  
+ATOM      6  CG1 VAL A 100      10.463 -40.916  44.972  1.00 71.61           C  
+ATOM      7  CG2 VAL A 100       8.663 -40.289  46.559  1.00 69.41           C  
+ATOM      8  N   PHE A 101       8.193 -41.514  42.727  1.00 73.54           N  
+ATOM      9  CA  PHE A 101       7.832 -42.317  41.536  1.00 62.07           C  
+ATOM     10  C   PHE A 101       8.924 -42.246  40.467  1.00 60.11           C  
+ATOM     11  O   PHE A 101       8.885 -41.392  39.628  1.00 64.91           O  
+ATOM     12  CB  PHE A 101       6.366 -42.139  41.131  1.00 62.79           C  
+ATOM     13  CG  PHE A 101       5.860 -43.314  40.345  1.00 73.43           C  
+ATOM     14  CD1 PHE A 101       5.304 -44.400  40.985  1.00 71.73           C  
+ATOM     15  CD2 PHE A 101       6.023 -43.377  38.971  1.00 70.76           C  
+ATOM     16  CE1 PHE A 101       4.898 -45.507  40.265  1.00 72.42           C  
+ATOM     17  CE2 PHE A 101       5.612 -44.485  38.256  1.00 66.74           C  
+ATOM     18  CZ  PHE A 101       5.053 -45.549  38.906  1.00 68.73           C  
+ATOM     19  N   ALA A 102       9.943 -43.074  40.580  1.00 58.67           N  
+ATOM     20  CA  ALA A 102      11.058 -43.051  39.611  1.00 62.35           C  
+ATOM     21  C   ALA A 102      10.634 -43.461  38.201  1.00 61.18           C  
+ATOM     22  O   ALA A 102      11.075 -42.857  37.252  1.00 60.79           O  
+ATOM     23  CB  ALA A 102      12.152 -43.951  40.100  1.00 58.83           C  
+ATOM     24  N   LEU A 103       9.787 -44.467  38.089  1.00 63.79           N  
+ATOM     25  CA  LEU A 103       9.426 -44.985  36.759  1.00 61.35           C  
+ATOM     26  C   LEU A 103       8.812 -43.899  35.892  1.00 61.42           C  
+ATOM     27  O   LEU A 103       7.868 -43.312  36.301  1.00 63.36           O  
+ATOM     28  CB  LEU A 103       8.464 -46.146  36.939  1.00 57.36           C  
+ATOM     29  CG  LEU A 103       8.133 -46.926  35.682  1.00 57.11           C  
+ATOM     30  CD1 LEU A 103       9.285 -47.795  35.301  1.00 61.68           C  
+ATOM     31  CD2 LEU A 103       6.941 -47.805  35.940  1.00 62.78           C  
+ATOM     32  N   GLY A 104       9.420 -43.642  34.747  1.00 59.95           N  
+ATOM     33  CA  GLY A 104       8.896 -42.720  33.760  1.00 54.49           C  
+ATOM     34  C   GLY A 104       9.101 -41.254  34.070  1.00 59.48           C  
+ATOM     35  O   GLY A 104       8.595 -40.413  33.321  1.00 64.45           O  
+ATOM     36  N   ASN A 105       9.842 -40.932  35.120  1.00 60.48           N  
+ATOM     37  CA  ASN A 105      10.096 -39.503  35.416  1.00 61.37           C  
+ATOM     38  C   ASN A 105      11.585 -39.231  35.529  1.00 59.35           C  
+ATOM     39  O   ASN A 105      12.338 -40.105  35.873  1.00 57.15           O  
+ATOM     40  CB  ASN A 105       9.491 -39.022  36.720  1.00 62.58           C  
+ATOM     41  CG  ASN A 105       8.008 -39.232  36.802  1.00 66.99           C  
+ATOM     42  OD1 ASN A 105       7.540 -40.349  36.769  1.00 67.68           O  
+ATOM     43  ND2 ASN A 105       7.276 -38.153  36.944  1.00 77.50           N  
+ATOM     44  N   ASN A 106      11.963 -38.027  35.169  1.00 63.34           N  
+ATOM     45  CA  ASN A 106      13.356 -37.609  35.269  1.00 58.21           C  
+ATOM     46  C   ASN A 106      13.768 -37.434  36.726  1.00 58.85           C  
+ATOM     47  O   ASN A 106      14.929 -37.677  37.079  1.00 57.92           O  
+ATOM     48  CB  ASN A 106      13.576 -36.307  34.481  1.00 53.28           C  
+ATOM     49  CG  ASN A 106      13.269 -36.447  32.973  1.00 55.59           C  
+ATOM     50  OD1 ASN A 106      13.769 -37.366  32.288  1.00 52.79           O  
+ATOM     51  ND2 ASN A 106      12.450 -35.536  32.453  1.00 57.72           N  
+ATOM     52  N   LEU A 107      12.825 -36.967  37.528  1.00 59.32           N  
+ATOM     53  CA  LEU A 107      13.015 -36.829  38.982  1.00 58.24           C  
+ATOM     54  C   LEU A 107      14.388 -36.271  39.270  1.00 58.57           C  
+ATOM     55  O   LEU A 107      15.008 -36.721  40.208  1.00 67.56           O  
+ATOM     56  CB  LEU A 107      12.953 -38.231  39.569  1.00 55.16           C  
+ATOM     57  CG  LEU A 107      11.593 -38.666  40.051  1.00 55.27           C  
+ATOM     58  CD1 LEU A 107      11.731 -39.942  40.802  1.00 58.94           C  
+ATOM     59  CD2 LEU A 107      11.015 -37.607  40.933  1.00 59.55           C  
+ATOM     60  N   GLY A 108      14.933 -35.404  38.400  1.00 57.92           N  
+ATOM     61  CA  GLY A 108      16.263 -34.879  38.583  1.00 66.28           C  
+ATOM     62  C   GLY A 108      16.355 -33.892  39.743  1.00 67.45           C  
+ATOM     63  O   GLY A 108      15.492 -33.789  40.618  1.00 58.25           O  
+ATOM     64  N   SER A 109      17.492 -33.226  39.775  1.00 69.65           N  
+ATOM     65  CA  SER A 109      17.668 -31.887  40.292  1.00 65.48           C  
+ATOM     66  C   SER A 109      17.978 -31.014  39.082  1.00 68.89           C  
+ATOM     67  O   SER A 109      18.362 -31.521  38.023  1.00 67.61           O  
+ATOM     68  CB  SER A 109      18.804 -31.867  41.320  1.00 72.84           C  
+ATOM     69  OG  SER A 109      19.057 -30.568  41.808  1.00 86.38           O  
+ATOM     70  N   THR A 110      17.771 -29.707  39.210  1.00 71.46           N  
+ATOM     71  CA  THR A 110      18.146 -28.802  38.125  1.00 72.84           C  
+ATOM     72  C   THR A 110      18.579 -27.451  38.647  1.00 82.69           C  
+ATOM     73  O   THR A 110      17.806 -26.778  39.330  1.00 86.24           O  
+ATOM     74  CB  THR A 110      17.025 -28.608  37.137  1.00 71.83           C  
+ATOM     75  OG1 THR A 110      16.811 -29.825  36.410  1.00 78.58           O  
+ATOM     76  CG2 THR A 110      17.356 -27.452  36.212  1.00 74.31           C  
+ATOM     77  N   ASP A 111      19.781 -27.039  38.256  1.00 83.50           N  
+ATOM     78  CA  ASP A 111      20.337 -25.743  38.613  1.00 84.72           C  
+ATOM     79  C   ASP A 111      20.878 -25.084  37.353  1.00 85.72           C  
+ATOM     80  O   ASP A 111      21.744 -25.650  36.676  1.00 86.71           O  
+ATOM     81  CB  ASP A 111      21.441 -25.895  39.661  1.00 91.64           C  
+ATOM     82  CG  ASP A 111      22.075 -24.566  40.048  1.00 98.66           C  
+ATOM     83  OD1 ASP A 111      21.616 -23.498  39.582  1.00 98.74           O  
+ATOM     84  OD2 ASP A 111      23.054 -24.595  40.819  1.00100.40           O  
+ATOM     85  N   GLY A 112      20.378 -23.894  37.050  1.00 88.15           N  
+ATOM     86  CA  GLY A 112      20.890 -23.157  35.909  1.00 84.46           C  
+ATOM     87  C   GLY A 112      20.711 -23.963  34.642  1.00 79.44           C  
+ATOM     88  O   GLY A 112      19.596 -24.333  34.270  1.00 79.30           O  
+ATOM     89  N   TYR A 113      21.822 -24.258  33.975  1.00 78.55           N  
+ATOM     90  CA  TYR A 113      21.819 -24.965  32.703  1.00 76.24           C  
+ATOM     91  C   TYR A 113      22.010 -26.471  32.858  1.00 73.92           C  
+ATOM     92  O   TYR A 113      22.001 -27.193  31.853  1.00 75.36           O  
+ATOM     93  CB  TYR A 113      22.917 -24.388  31.800  1.00 75.14           C  
+ATOM     94  CG  TYR A 113      22.670 -22.958  31.364  1.00 77.21           C  
+ATOM     95  CD1 TYR A 113      23.661 -22.228  30.702  1.00 77.73           C  
+ATOM     96  CD2 TYR A 113      21.431 -22.346  31.578  1.00 78.94           C  
+ATOM     97  CE1 TYR A 113      23.437 -20.912  30.292  1.00 81.78           C  
+ATOM     98  CE2 TYR A 113      21.195 -21.031  31.167  1.00 80.79           C  
+ATOM     99  CZ  TYR A 113      22.202 -20.321  30.526  1.00 81.72           C  
+ATOM    100  OH  TYR A 113      21.970 -19.025  30.118  1.00 83.70           O  
+ATOM    101  N   LEU A 114      22.148 -26.961  34.088  1.00 69.29           N  
+ATOM    102  CA  LEU A 114      22.546 -28.332  34.366  1.00 67.23           C  
+ATOM    103  C   LEU A 114      21.420 -29.058  35.086  1.00 71.26           C  
+ATOM    104  O   LEU A 114      20.850 -28.529  36.048  1.00 72.86           O  
+ATOM    105  CB  LEU A 114      23.819 -28.351  35.212  1.00 71.16           C  
+ATOM    106  CG  LEU A 114      24.451 -29.703  35.514  1.00 66.36           C  
+ATOM    107  CD1 LEU A 114      25.368 -30.049  34.373  1.00 71.36           C  
+ATOM    108  CD2 LEU A 114      25.250 -29.645  36.796  1.00 70.36           C  
+ATOM    109  N   ALA A 115      21.100 -30.263  34.622  1.00 64.24           N  
+ATOM    110  CA  ALA A 115      20.168 -31.141  35.311  1.00 63.24           C  
+ATOM    111  C   ALA A 115      20.921 -32.365  35.810  1.00 62.36           C  
+ATOM    112  O   ALA A 115      21.902 -32.786  35.199  1.00 65.97           O  
+ATOM    113  CB  ALA A 115      19.030 -31.565  34.402  1.00 58.59           C  
+ATOM    114  N   THR A 116      20.475 -32.932  36.934  1.00 61.53           N  
+ATOM    115  CA  THR A 116      21.220 -34.031  37.545  1.00 60.37           C  
+ATOM    116  C   THR A 116      20.776 -35.414  37.070  1.00 60.10           C  
+ATOM    117  O   THR A 116      21.610 -36.324  36.993  1.00 59.57           O  
+ATOM    118  CB  THR A 116      21.116 -33.981  39.073  1.00 62.91           C  
+ATOM    119  OG1 THR A 116      19.750 -34.075  39.476  1.00 59.25           O  
+ATOM    120  CG2 THR A 116      21.691 -32.686  39.594  1.00 65.69           C  
+ATOM    121  N   HIS A 117      19.488 -35.605  36.778  1.00 59.78           N  
+ATOM    122  CA  HIS A 117      18.920 -36.907  36.434  1.00 57.02           C  
+ATOM    123  C   HIS A 117      18.190 -36.858  35.102  1.00 55.46           C  
+ATOM    124  O   HIS A 117      17.919 -35.787  34.552  1.00 56.59           O  
+ATOM    125  CB  HIS A 117      17.954 -37.382  37.524  1.00 57.97           C  
+ATOM    126  CG  HIS A 117      18.640 -37.688  38.806  1.00 56.67           C  
+ATOM    127  ND1 HIS A 117      19.195 -36.705  39.596  1.00 53.64           N  
+ATOM    128  CD2 HIS A 117      18.892 -38.864  39.426  1.00 59.59           C  
+ATOM    129  CE1 HIS A 117      19.763 -37.265  40.648  1.00 62.26           C  
+ATOM    130  NE2 HIS A 117      19.588 -38.573  40.572  1.00 62.06           N  
+ATOM    131  N   SER A 118      17.851 -38.045  34.605  1.00 52.65           N  
+ATOM    132  CA  SER A 118      17.012 -38.182  33.420  1.00 52.16           C  
+ATOM    133  C   SER A 118      16.460 -39.596  33.409  1.00 51.30           C  
+ATOM    134  O   SER A 118      16.916 -40.471  34.154  1.00 54.32           O  
+ATOM    135  CB  SER A 118      17.784 -37.888  32.120  1.00 55.30           C  
+ATOM    136  OG  SER A 118      16.927 -37.718  30.977  1.00 51.42           O  
+ATOM    137  N   GLN A 119      15.462 -39.803  32.550  1.00 49.80           N  
+ATOM    138  CA  GLN A 119      14.889 -41.118  32.294  1.00 54.53           C  
+ATOM    139  C   GLN A 119      14.837 -41.461  30.804  1.00 51.73           C  
+ATOM    140  O   GLN A 119      14.129 -42.410  30.426  1.00 49.53           O  
+ATOM    141  CB  GLN A 119      13.482 -41.178  32.860  1.00 56.47           C  
+ATOM    142  CG  GLN A 119      12.547 -40.276  32.071  1.00 56.72           C  
+ATOM    143  CD  GLN A 119      11.780 -41.043  31.037  1.00 56.34           C  
+ATOM    144  OE1 GLN A 119      11.376 -42.178  31.288  1.00 62.27           O  
+ATOM    145  NE2 GLN A 119      11.560 -40.440  29.869  1.00 58.33           N  
+ATOM    146  N   ILE A 120      15.537 -40.697  29.950  1.00 49.18           N  
+ATOM    147  CA  ILE A 120      15.477 -40.906  28.497  1.00 49.69           C  
+ATOM    148  C   ILE A 120      16.134 -42.219  28.083  1.00 47.45           C  
+ATOM    149  O   ILE A 120      15.736 -42.824  27.083  1.00 49.00           O  
+ATOM    150  CB  ILE A 120      16.109 -39.723  27.724  1.00 46.17           C  
+ATOM    151  CG1 ILE A 120      15.939 -39.899  26.218  1.00 47.19           C  
+ATOM    152  CG2 ILE A 120      17.604 -39.577  28.009  1.00 49.47           C  
+ATOM    153  CD1 ILE A 120      16.405 -38.672  25.377  1.00 48.93           C  
+ATOM    154  N   ALA A 121      17.179 -42.647  28.781  1.00 49.45           N  
+ATOM    155  CA  ALA A 121      17.917 -43.850  28.415  1.00 50.40           C  
+ATOM    156  C   ALA A 121      17.536 -45.054  29.262  1.00 56.51           C  
+ATOM    157  O   ALA A 121      18.169 -46.113  29.132  1.00 58.77           O  
+ATOM    158  CB  ALA A 121      19.431 -43.608  28.531  1.00 50.50           C  
+ATOM    159  N   THR A 122      16.562 -44.899  30.165  1.00 53.90           N  
+ATOM    160  CA  THR A 122      16.222 -45.958  31.098  1.00 52.92           C  
+ATOM    161  C   THR A 122      14.732 -46.132  31.361  1.00 56.11           C  
+ATOM    162  O   THR A 122      14.358 -47.152  31.949  1.00 58.33           O  
+ATOM    163  CB  THR A 122      16.949 -45.699  32.427  1.00 58.50           C  
+ATOM    164  OG1 THR A 122      16.661 -44.365  32.884  1.00 59.54           O  
+ATOM    165  CG2 THR A 122      18.453 -45.834  32.243  1.00 53.85           C  
+ATOM    166  N   LYS A 123      13.876 -45.182  30.973  1.00 54.17           N  
+ATOM    167  CA  LYS A 123      12.465 -45.137  31.352  1.00 57.35           C  
+ATOM    168  C   LYS A 123      12.269 -45.128  32.860  1.00 54.63           C  
+ATOM    169  O   LYS A 123      11.153 -45.348  33.341  1.00 53.81           O  
+ATOM    170  CB  LYS A 123      11.661 -46.290  30.728  1.00 55.96           C  
+ATOM    171  CG  LYS A 123      11.626 -46.211  29.224  1.00 56.73           C  
+ATOM    172  CD  LYS A 123      10.474 -46.964  28.625  1.00 52.76           C  
+ATOM    173  CE  LYS A 123      10.392 -46.621  27.159  1.00 51.85           C  
+ATOM    174  NZ  LYS A 123       9.028 -46.919  26.600  1.00 65.71           N  
+ATOM    175  N   THR A 124      13.328 -44.874  33.618  1.00 55.90           N  
+ATOM    176  CA  THR A 124      13.244 -44.806  35.067  1.00 57.86           C  
+ATOM    177  C   THR A 124      14.317 -43.842  35.550  1.00 58.91           C  
+ATOM    178  O   THR A 124      15.479 -43.947  35.129  1.00 55.40           O  
+ATOM    179  CB  THR A 124      13.446 -46.186  35.703  1.00 57.66           C  
+ATOM    180  OG1 THR A 124      13.439 -46.058  37.131  1.00 60.32           O  
+ATOM    181  CG2 THR A 124      14.791 -46.815  35.250  1.00 55.54           C  
+ATOM    182  N   SER A 125      13.936 -42.919  36.439  1.00 60.22           N  
+ATOM    183  CA  SER A 125      14.850 -41.861  36.859  1.00 55.74           C  
+ATOM    184  C   SER A 125      16.176 -42.435  37.327  1.00 52.36           C  
+ATOM    185  O   SER A 125      16.218 -43.277  38.227  1.00 54.03           O  
+ATOM    186  CB  SER A 125      14.229 -41.026  37.973  1.00 55.56           C  
+ATOM    187  OG  SER A 125      15.085 -39.946  38.305  1.00 57.23           O  
+ATOM    188  N   LYS A 126      17.265 -41.942  36.732  1.00 53.70           N  
+ATOM    189  CA  LYS A 126      18.616 -42.414  37.006  1.00 54.47           C  
+ATOM    190  C   LYS A 126      19.594 -41.260  36.724  1.00 53.64           C  
+ATOM    191  O   LYS A 126      19.385 -40.506  35.756  1.00 53.91           O  
+ATOM    192  CB  LYS A 126      18.870 -43.666  36.135  1.00 51.10           C  
+ATOM    193  CG  LYS A 126      20.279 -44.263  36.014  1.00 52.85           C  
+ATOM    194  CD  LYS A 126      20.893 -44.756  37.323  1.00 59.84           C  
+ATOM    195  CE  LYS A 126      20.405 -46.125  37.811  1.00 64.46           C  
+ATOM    196  NZ  LYS A 126      21.155 -46.534  39.084  1.00 62.31           N  
+ATOM    197  N   PRO A 127      20.589 -41.024  37.584  1.00 52.59           N  
+ATOM    198  CA  PRO A 127      21.448 -39.845  37.404  1.00 52.76           C  
+ATOM    199  C   PRO A 127      22.352 -39.971  36.197  1.00 53.09           C  
+ATOM    200  O   PRO A 127      22.901 -41.041  35.913  1.00 54.67           O  
+ATOM    201  CB  PRO A 127      22.268 -39.797  38.700  1.00 56.85           C  
+ATOM    202  CG  PRO A 127      22.263 -41.192  39.213  1.00 54.08           C  
+ATOM    203  CD  PRO A 127      20.929 -41.765  38.816  1.00 59.82           C  
+ATOM    204  N   LEU A 128      22.539 -38.845  35.502  1.00 53.76           N  
+ATOM    205  CA  LEU A 128      23.375 -38.848  34.307  1.00 51.24           C  
+ATOM    206  C   LEU A 128      24.736 -39.452  34.617  1.00 52.14           C  
+ATOM    207  O   LEU A 128      25.273 -40.246  33.835  1.00 50.68           O  
+ATOM    208  CB  LEU A 128      23.517 -37.422  33.763  1.00 51.13           C  
+ATOM    209  CG  LEU A 128      22.246 -36.696  33.284  1.00 50.81           C  
+ATOM    210  CD1 LEU A 128      22.480 -35.215  32.964  1.00 51.18           C  
+ATOM    211  CD2 LEU A 128      21.636 -37.389  32.066  1.00 51.30           C  
+ATOM    212  N   LEU A 129      25.293 -39.118  35.776  1.00 53.62           N  
+ATOM    213  CA  LEU A 129      26.630 -39.598  36.093  1.00 53.58           C  
+ATOM    214  C   LEU A 129      26.697 -41.116  36.124  1.00 53.26           C  
+ATOM    215  O   LEU A 129      27.774 -41.688  35.904  1.00 55.31           O  
+ATOM    216  CB  LEU A 129      27.078 -39.022  37.428  1.00 53.67           C  
+ATOM    217  CG  LEU A 129      28.528 -39.272  37.792  1.00 57.86           C  
+ATOM    218  CD1 LEU A 129      29.378 -38.227  37.113  1.00 58.82           C  
+ATOM    219  CD2 LEU A 129      28.691 -39.182  39.291  1.00 53.83           C  
+ATOM    220  N   GLU A 130      25.565 -41.777  36.365  1.00 52.82           N  
+ATOM    221  CA  GLU A 130      25.519 -43.222  36.529  1.00 54.26           C  
+ATOM    222  C   GLU A 130      24.893 -43.925  35.325  1.00 52.71           C  
+ATOM    223  O   GLU A 130      24.412 -45.057  35.440  1.00 55.15           O  
+ATOM    224  CB  GLU A 130      24.753 -43.577  37.802  1.00 56.85           C  
+ATOM    225  CG  GLU A 130      25.424 -43.085  39.074  1.00 60.94           C  
+ATOM    226  CD  GLU A 130      24.838 -43.724  40.327  1.00 60.01           C  
+ATOM    227  OE1 GLU A 130      24.019 -44.674  40.185  1.00 58.65           O  
+ATOM    228  OE2 GLU A 130      25.217 -43.286  41.443  1.00 61.72           O  
+ATOM    229  N   THR A 131      24.895 -43.293  34.158  1.00 53.35           N  
+ATOM    230  CA  THR A 131      24.215 -43.868  33.007  1.00 55.44           C  
+ATOM    231  C   THR A 131      25.219 -44.113  31.887  1.00 51.20           C  
+ATOM    232  O   THR A 131      25.979 -43.204  31.531  1.00 50.79           O  
+ATOM    233  CB  THR A 131      23.113 -42.946  32.494  1.00 52.01           C  
+ATOM    234  OG1 THR A 131      22.251 -42.582  33.578  1.00 54.28           O  
+ATOM    235  CG2 THR A 131      22.273 -43.718  31.516  1.00 53.11           C  
+ATOM    236  N   SER A 132      25.192 -45.317  31.307  1.00 50.19           N  
+ATOM    237  CA  SER A 132      26.175 -45.712  30.290  1.00 49.68           C  
+ATOM    238  C   SER A 132      25.717 -45.345  28.879  1.00 55.66           C  
+ATOM    239  O   SER A 132      25.715 -46.182  27.973  1.00 59.88           O  
+ATOM    240  CB  SER A 132      26.485 -47.207  30.400  1.00 46.23           C  
+ATOM    241  OG  SER A 132      25.337 -48.011  30.659  1.00 52.65           O  
+ATOM    242  N   GLN A 133      25.339 -44.075  28.688  1.00 51.73           N  
+ATOM    243  CA  GLN A 133      24.960 -43.545  27.382  1.00 50.40           C  
+ATOM    244  C   GLN A 133      25.219 -42.053  27.348  1.00 49.77           C  
+ATOM    245  O   GLN A 133      25.232 -41.377  28.378  1.00 46.41           O  
+ATOM    246  CB  GLN A 133      23.489 -43.772  27.036  1.00 49.81           C  
+ATOM    247  CG  GLN A 133      23.090 -45.214  26.961  1.00 50.85           C  
+ATOM    248  CD  GLN A 133      23.796 -45.936  25.841  1.00 55.13           C  
+ATOM    249  OE1 GLN A 133      23.744 -47.165  25.764  1.00 57.45           O  
+ATOM    250  NE2 GLN A 133      24.470 -45.175  24.956  1.00 56.02           N  
+ATOM    251  N   THR A 134      25.401 -41.526  26.162  1.00 53.46           N  
+ATOM    252  CA  THR A 134      25.537 -40.090  26.097  1.00 52.30           C  
+ATOM    253  C   THR A 134      24.153 -39.483  26.216  1.00 50.16           C  
+ATOM    254  O   THR A 134      23.252 -39.814  25.433  1.00 55.23           O  
+ATOM    255  CB  THR A 134      26.240 -39.669  24.825  1.00 52.79           C  
+ATOM    256  OG1 THR A 134      27.539 -40.274  24.809  1.00 56.09           O  
+ATOM    257  CG2 THR A 134      26.385 -38.182  24.810  1.00 55.62           C  
+ATOM    258  N   VAL A 135      23.959 -38.650  27.231  1.00 45.59           N  
+ATOM    259  CA  VAL A 135      22.695 -37.947  27.410  1.00 45.09           C  
+ATOM    260  C   VAL A 135      22.966 -36.479  27.686  1.00 43.58           C  
+ATOM    261  O   VAL A 135      23.738 -36.149  28.590  1.00 48.36           O  
+ATOM    262  CB  VAL A 135      21.870 -38.540  28.552  1.00 43.27           C  
+ATOM    263  CG1 VAL A 135      20.665 -37.661  28.772  1.00 45.85           C  
+ATOM    264  CG2 VAL A 135      21.478 -39.951  28.203  1.00 47.82           C  
+ATOM    265  N   SER A 136      22.330 -35.602  26.923  1.00 48.32           N  
+ATOM    266  CA  SER A 136      22.415 -34.177  27.183  1.00 48.93           C  
+ATOM    267  C   SER A 136      21.028 -33.694  27.540  1.00 50.01           C  
+ATOM    268  O   SER A 136      20.026 -34.219  27.038  1.00 53.04           O  
+ATOM    269  CB  SER A 136      22.939 -33.389  25.980  1.00 55.90           C  
+ATOM    270  OG  SER A 136      24.164 -33.916  25.495  1.00 61.44           O  
+ATOM    271  N   VAL A 137      20.981 -32.681  28.397  1.00 47.76           N  
+ATOM    272  CA  VAL A 137      19.722 -32.102  28.850  1.00 53.28           C  
+ATOM    273  C   VAL A 137      19.737 -30.597  28.608  1.00 56.27           C  
+ATOM    274  O   VAL A 137      20.601 -29.877  29.137  1.00 56.27           O  
+ATOM    275  CB  VAL A 137      19.465 -32.402  30.327  1.00 51.17           C  
+ATOM    276  CG1 VAL A 137      18.108 -31.860  30.738  1.00 48.68           C  
+ATOM    277  CG2 VAL A 137      19.582 -33.894  30.567  1.00 49.08           C  
+ATOM    278  N   ILE A 138      18.771 -30.120  27.832  1.00 56.64           N  
+ATOM    279  CA  ILE A 138      18.616 -28.697  27.558  1.00 60.51           C  
+ATOM    280  C   ILE A 138      17.501 -28.167  28.446  1.00 62.72           C  
+ATOM    281  O   ILE A 138      16.354 -28.625  28.355  1.00 64.64           O  
+ATOM    282  CB  ILE A 138      18.321 -28.431  26.076  1.00 60.67           C  
+ATOM    283  CG1 ILE A 138      19.488 -28.917  25.195  1.00 62.16           C  
+ATOM    284  CG2 ILE A 138      18.030 -26.959  25.889  1.00 64.08           C  
+ATOM    285  CD1 ILE A 138      19.082 -29.409  23.812  1.00 64.54           C  
+ATOM    286  N   THR A 139      17.837 -27.196  29.294  1.00 66.54           N  
+ATOM    287  CA  THR A 139      16.987 -26.754  30.393  1.00 66.45           C  
+ATOM    288  C   THR A 139      15.991 -25.673  29.952  1.00 68.05           C  
+ATOM    289  O   THR A 139      16.157 -25.003  28.928  1.00 70.19           O  
+ATOM    290  CB  THR A 139      17.853 -26.256  31.568  1.00 69.89           C  
+ATOM    291  OG1 THR A 139      18.401 -24.960  31.282  1.00 77.09           O  
+ATOM    292  CG2 THR A 139      19.015 -27.207  31.822  1.00 66.89           C  
+ATOM    293  N   ARG A 140      14.924 -25.534  30.744  1.00 69.98           N  
+ATOM    294  CA  ARG A 140      13.977 -24.440  30.542  1.00 72.76           C  
+ATOM    295  C   ARG A 140      14.706 -23.101  30.518  1.00 73.84           C  
+ATOM    296  O   ARG A 140      14.499 -22.289  29.609  1.00 76.69           O  
+ATOM    297  CB  ARG A 140      12.900 -24.471  31.641  1.00 74.42           C  
+ATOM    298  CG  ARG A 140      11.813 -23.398  31.539  1.00 69.13           C  
+ATOM    299  CD  ARG A 140      10.795 -23.796  30.506  1.00 70.70           C  
+ATOM    300  NE  ARG A 140      11.034 -23.082  29.254  1.00 72.58           N  
+ATOM    301  CZ  ARG A 140      10.434 -23.362  28.098  1.00 74.24           C  
+ATOM    302  NH1 ARG A 140       9.536 -24.351  28.022  1.00 70.27           N  
+ATOM    303  NH2 ARG A 140      10.742 -22.654  27.012  1.00 73.46           N  
+ATOM    304  N   GLU A 141      15.597 -22.868  31.493  1.00 70.26           N  
+ATOM    305  CA  GLU A 141      16.381 -21.633  31.483  1.00 74.47           C  
+ATOM    306  C   GLU A 141      17.168 -21.514  30.185  1.00 76.28           C  
+ATOM    307  O   GLU A 141      17.098 -20.488  29.498  1.00 77.88           O  
+ATOM    308  CB  GLU A 141      17.316 -21.570  32.706  1.00 79.07           C  
+ATOM    309  CG  GLU A 141      16.623 -21.138  34.045  1.00 85.93           C  
+ATOM    310  CD  GLU A 141      17.511 -20.325  35.010  1.00 88.67           C  
+ATOM    311  OE1 GLU A 141      18.746 -20.259  34.795  1.00 87.72           O  
+ATOM    312  OE2 GLU A 141      16.959 -19.753  35.988  1.00 93.82           O  
+ATOM    313  N   GLN A 142      17.863 -22.584  29.791  1.00 76.88           N  
+ATOM    314  CA  GLN A 142      18.655 -22.529  28.567  1.00 73.65           C  
+ATOM    315  C   GLN A 142      17.774 -22.184  27.380  1.00 77.10           C  
+ATOM    316  O   GLN A 142      18.119 -21.313  26.571  1.00 84.00           O  
+ATOM    317  CB  GLN A 142      19.392 -23.861  28.343  1.00 70.18           C  
+ATOM    318  CG  GLN A 142      20.398 -23.876  27.178  1.00 66.28           C  
+ATOM    319  CD  GLN A 142      21.057 -25.246  26.945  1.00 72.32           C  
+ATOM    320  OE1 GLN A 142      21.180 -25.695  25.799  1.00 73.79           O  
+ATOM    321  NE2 GLN A 142      21.501 -25.901  28.030  1.00 71.14           N  
+ATOM    322  N   ILE A 143      16.602 -22.812  27.285  1.00 74.97           N  
+ATOM    323  CA  ILE A 143      15.742 -22.536  26.142  1.00 74.96           C  
+ATOM    324  C   ILE A 143      15.443 -21.045  26.058  1.00 78.59           C  
+ATOM    325  O   ILE A 143      15.385 -20.480  24.957  1.00 83.62           O  
+ATOM    326  CB  ILE A 143      14.465 -23.402  26.225  1.00 73.49           C  
+ATOM    327  CG1 ILE A 143      14.853 -24.877  26.218  1.00 69.11           C  
+ATOM    328  CG2 ILE A 143      13.519 -23.136  25.072  1.00 71.26           C  
+ATOM    329  CD1 ILE A 143      13.672 -25.806  26.207  1.00 68.90           C  
+ATOM    330  N   ASP A 144      15.333 -20.365  27.206  1.00 79.98           N  
+ATOM    331  CA  ASP A 144      14.922 -18.963  27.229  1.00 79.84           C  
+ATOM    332  C   ASP A 144      16.088 -17.989  27.040  1.00 80.76           C  
+ATOM    333  O   ASP A 144      16.004 -17.084  26.204  1.00 84.09           O  
+ATOM    334  CB  ASP A 144      14.183 -18.661  28.535  1.00 80.31           C  
+ATOM    335  CG  ASP A 144      12.906 -19.480  28.697  1.00 82.97           C  
+ATOM    336  OD1 ASP A 144      12.117 -19.583  27.720  1.00 85.25           O  
+ATOM    337  OD2 ASP A 144      12.686 -19.995  29.821  1.00 79.12           O  
+ATOM    338  N   ASP A 145      17.177 -18.160  27.796  1.00 79.64           N  
+ATOM    339  CA  ASP A 145      18.322 -17.260  27.668  1.00 83.50           C  
+ATOM    340  C   ASP A 145      18.754 -17.144  26.217  1.00 85.54           C  
+ATOM    341  O   ASP A 145      19.030 -16.046  25.721  1.00 90.52           O  
+ATOM    342  CB  ASP A 145      19.487 -17.764  28.516  1.00 85.93           C  
+ATOM    343  CG  ASP A 145      19.228 -17.617  29.990  1.00 88.46           C  
+ATOM    344  OD1 ASP A 145      18.190 -17.009  30.336  1.00 88.79           O  
+ATOM    345  OD2 ASP A 145      20.039 -18.142  30.791  1.00 85.73           O  
+ATOM    346  N   THR A 146      18.821 -18.281  25.523  1.00 81.09           N  
+ATOM    347  CA  THR A 146      19.185 -18.311  24.116  1.00 79.79           C  
+ATOM    348  C   THR A 146      18.077 -17.799  23.213  1.00 78.46           C  
+ATOM    349  O   THR A 146      18.310 -17.642  22.008  1.00 82.77           O  
+ATOM    350  CB  THR A 146      19.542 -19.730  23.702  1.00 78.68           C  
+ATOM    351  OG1 THR A 146      20.157 -19.703  22.405  1.00 84.08           O  
+ATOM    352  CG2 THR A 146      18.279 -20.563  23.652  1.00 78.40           C  
+ATOM    353  N   ALA A 147      16.881 -17.570  23.757  1.00 77.71           N  
+ATOM    354  CA  ALA A 147      15.734 -17.081  22.986  1.00 81.83           C  
+ATOM    355  C   ALA A 147      15.382 -18.029  21.842  1.00 83.05           C  
+ATOM    356  O   ALA A 147      14.975 -17.584  20.763  1.00 87.25           O  
+ATOM    357  CB  ALA A 147      15.976 -15.666  22.450  1.00 86.56           C  
+ATOM    358  N   SER A 148      15.560 -19.337  22.069  1.00 81.18           N  
+ATOM    359  CA  SER A 148      15.209 -20.332  21.065  1.00 75.95           C  
+ATOM    360  C   SER A 148      13.711 -20.336  20.832  1.00 77.40           C  
+ATOM    361  O   SER A 148      12.918 -20.300  21.778  1.00 79.72           O  
+ATOM    362  CB  SER A 148      15.672 -21.723  21.489  1.00 73.52           C  
+ATOM    363  OG  SER A 148      17.074 -21.853  21.319  1.00 77.86           O  
+ATOM    364  N   LYS A 149      13.332 -20.383  19.555  1.00 79.74           N  
+ATOM    365  CA  LYS A 149      11.942 -20.428  19.117  1.00 77.63           C  
+ATOM    366  C   LYS A 149      11.446 -21.842  18.831  1.00 71.48           C  
+ATOM    367  O   LYS A 149      10.233 -22.047  18.734  1.00 67.06           O  
+ATOM    368  CB  LYS A 149      11.758 -19.583  17.847  1.00 78.19           C  
+ATOM    369  CG  LYS A 149      12.418 -18.201  17.856  1.00 81.02           C  
+ATOM    370  CD  LYS A 149      11.629 -17.172  18.656  1.00 84.65           C  
+ATOM    371  CE  LYS A 149      12.200 -15.764  18.462  1.00 90.67           C  
+ATOM    372  NZ  LYS A 149      13.645 -15.683  18.858  1.00 91.53           N  
+ATOM    373  N   THR A 150      12.345 -22.817  18.712  1.00 73.26           N  
+ATOM    374  CA  THR A 150      12.003 -24.114  18.158  1.00 69.33           C  
+ATOM    375  C   THR A 150      12.787 -25.207  18.849  1.00 70.53           C  
+ATOM    376  O   THR A 150      13.929 -24.998  19.268  1.00 72.23           O  
+ATOM    377  CB  THR A 150      12.299 -24.163  16.669  1.00 69.48           C  
+ATOM    378  OG1 THR A 150      11.269 -23.457  15.974  1.00 77.87           O  
+ATOM    379  CG2 THR A 150      12.366 -25.594  16.183  1.00 70.57           C  
+ATOM    380  N   VAL A 151      12.177 -26.390  18.935  1.00 67.76           N  
+ATOM    381  CA  VAL A 151      12.921 -27.519  19.474  1.00 63.51           C  
+ATOM    382  C   VAL A 151      14.215 -27.703  18.699  1.00 62.10           C  
+ATOM    383  O   VAL A 151      15.279 -27.948  19.277  1.00 63.85           O  
+ATOM    384  CB  VAL A 151      12.064 -28.787  19.446  1.00 58.92           C  
+ATOM    385  CG1 VAL A 151      12.953 -29.987  19.746  1.00 54.93           C  
+ATOM    386  CG2 VAL A 151      10.919 -28.647  20.445  1.00 61.84           C  
+ATOM    387  N   GLN A 152      14.151 -27.576  17.375  1.00 61.16           N  
+ATOM    388  CA  GLN A 152      15.381 -27.612  16.600  1.00 64.45           C  
+ATOM    389  C   GLN A 152      16.361 -26.548  17.090  1.00 66.09           C  
+ATOM    390  O   GLN A 152      17.572 -26.786  17.130  1.00 67.38           O  
+ATOM    391  CB  GLN A 152      15.054 -27.432  15.117  1.00 64.48           C  
+ATOM    392  CG  GLN A 152      16.136 -27.866  14.135  1.00 61.26           C  
+ATOM    393  CD  GLN A 152      15.714 -27.659  12.687  1.00 65.23           C  
+ATOM    394  OE1 GLN A 152      14.534 -27.792  12.334  1.00 63.42           O  
+ATOM    395  NE2 GLN A 152      16.675 -27.323  11.841  1.00 71.89           N  
+ATOM    396  N   GLN A 153      15.858 -25.369  17.476  1.00 69.92           N  
+ATOM    397  CA  GLN A 153      16.735 -24.251  17.839  1.00 72.26           C  
+ATOM    398  C   GLN A 153      17.322 -24.408  19.237  1.00 68.05           C  
+ATOM    399  O   GLN A 153      18.444 -23.956  19.510  1.00 66.84           O  
+ATOM    400  CB  GLN A 153      15.966 -22.926  17.751  1.00 77.67           C  
+ATOM    401  CG  GLN A 153      15.807 -22.390  16.331  1.00 79.96           C  
+ATOM    402  CD  GLN A 153      15.152 -21.006  16.268  1.00 81.40           C  
+ATOM    403  OE1 GLN A 153      14.971 -20.335  17.290  1.00 84.89           O  
+ATOM    404  NE2 GLN A 153      14.831 -20.561  15.058  1.00 83.00           N  
+ATOM    405  N   ALA A 154      16.543 -24.984  20.145  1.00 65.10           N  
+ATOM    406  CA  ALA A 154      17.034 -25.187  21.487  1.00 60.88           C  
+ATOM    407  C   ALA A 154      18.318 -26.010  21.487  1.00 62.99           C  
+ATOM    408  O   ALA A 154      19.171 -25.865  22.381  1.00 68.09           O  
+ATOM    409  CB  ALA A 154      15.940 -25.851  22.294  1.00 67.07           C  
+ATOM    410  N   MET A 155      18.474 -26.880  20.496  1.00 64.57           N  
+ATOM    411  CA  MET A 155      19.621 -27.777  20.420  1.00 67.27           C  
+ATOM    412  C   MET A 155      20.795 -27.150  19.712  1.00 65.59           C  
+ATOM    413  O   MET A 155      21.830 -27.805  19.538  1.00 62.69           O  
+ATOM    414  CB  MET A 155      19.215 -29.075  19.746  1.00 61.59           C  
+ATOM    415  CG  MET A 155      18.046 -29.672  20.498  1.00 62.48           C  
+ATOM    416  SD  MET A 155      17.795 -31.403  20.172  1.00 64.78           S  
+ATOM    417  CE  MET A 155      16.887 -31.204  18.670  1.00 61.18           C  
+ATOM    418  N   ARG A 156      20.686 -25.869  19.381  1.00 65.39           N  
+ATOM    419  CA  ARG A 156      21.796 -25.150  18.795  1.00 63.66           C  
+ATOM    420  C   ARG A 156      23.082 -25.246  19.556  1.00 68.19           C  
+ATOM    421  O   ARG A 156      24.131 -24.949  18.979  1.00 74.16           O  
+ATOM    422  CB  ARG A 156      21.441 -23.697  18.727  1.00 69.38           C  
+ATOM    423  CG  ARG A 156      20.397 -23.616  17.765  1.00 76.69           C  
+ATOM    424  CD  ARG A 156      20.042 -22.244  17.348  1.00 92.63           C  
+ATOM    425  NE  ARG A 156      19.185 -22.380  16.179  1.00 94.11           N  
+ATOM    426  CZ  ARG A 156      18.609 -21.381  15.510  1.00 97.69           C  
+ATOM    427  NH1 ARG A 156      17.846 -21.641  14.429  1.00 99.82           N  
+ATOM    428  NH2 ARG A 156      18.757 -20.132  15.901  1.00 98.59           N  
+ATOM    429  N   TYR A 157      23.045 -25.596  20.829  1.00 67.46           N  
+ATOM    430  CA  TYR A 157      24.270 -25.568  21.606  1.00 63.99           C  
+ATOM    431  C   TYR A 157      24.639 -26.957  22.091  1.00 63.42           C  
+ATOM    432  O   TYR A 157      25.567 -27.113  22.891  1.00 64.31           O  
+ATOM    433  CB  TYR A 157      24.126 -24.577  22.755  1.00 65.20           C  
+ATOM    434  CG  TYR A 157      24.510 -23.173  22.339  1.00 70.94           C  
+ATOM    435  CD1 TYR A 157      25.835 -22.844  22.073  1.00 71.76           C  
+ATOM    436  CD2 TYR A 157      23.534 -22.179  22.154  1.00 72.14           C  
+ATOM    437  CE1 TYR A 157      26.193 -21.551  21.689  1.00 75.03           C  
+ATOM    438  CE2 TYR A 157      23.880 -20.884  21.761  1.00 74.92           C  
+ATOM    439  CZ  TYR A 157      25.210 -20.579  21.528  1.00 78.40           C  
+ATOM    440  OH  TYR A 157      25.574 -19.308  21.141  1.00 82.61           O  
+ATOM    441  N   THR A 158      23.985 -27.972  21.559  1.00 62.10           N  
+ATOM    442  CA  THR A 158      24.350 -29.282  22.050  1.00 60.06           C  
+ATOM    443  C   THR A 158      25.347 -29.951  21.117  1.00 59.79           C  
+ATOM    444  O   THR A 158      25.256 -29.791  19.894  1.00 62.50           O  
+ATOM    445  CB  THR A 158      23.104 -30.144  22.157  1.00 58.31           C  
+ATOM    446  OG1 THR A 158      22.115 -29.416  22.898  1.00 65.23           O  
+ATOM    447  CG2 THR A 158      23.435 -31.439  22.841  1.00 58.42           C  
+ATOM    448  N   PRO A 159      26.310 -30.692  21.654  1.00 59.85           N  
+ATOM    449  CA  PRO A 159      27.247 -31.404  20.786  1.00 57.48           C  
+ATOM    450  C   PRO A 159      26.547 -32.553  20.101  1.00 60.28           C  
+ATOM    451  O   PRO A 159      25.549 -33.086  20.596  1.00 63.20           O  
+ATOM    452  CB  PRO A 159      28.316 -31.913  21.750  1.00 57.29           C  
+ATOM    453  CG  PRO A 159      27.575 -32.064  23.030  1.00 57.21           C  
+ATOM    454  CD  PRO A 159      26.540 -30.986  23.076  1.00 59.78           C  
+ATOM    455  N   GLY A 160      27.083 -32.933  18.947  1.00 62.95           N  
+ATOM    456  CA  GLY A 160      26.597 -34.102  18.243  1.00 61.37           C  
+ATOM    457  C   GLY A 160      25.324 -33.911  17.453  1.00 55.32           C  
+ATOM    458  O   GLY A 160      24.714 -34.906  17.049  1.00 55.00           O  
+ATOM    459  N   ILE A 161      24.926 -32.665  17.179  1.00 58.13           N  
+ATOM    460  CA  ILE A 161      23.637 -32.350  16.559  1.00 59.98           C  
+ATOM    461  C   ILE A 161      23.818 -31.186  15.583  1.00 60.01           C  
+ATOM    462  O   ILE A 161      24.131 -30.067  16.008  1.00 60.58           O  
+ATOM    463  CB  ILE A 161      22.570 -32.009  17.613  1.00 55.21           C  
+ATOM    464  CG1 ILE A 161      22.024 -33.291  18.254  1.00 53.16           C  
+ATOM    465  CG2 ILE A 161      21.490 -31.141  17.023  1.00 51.09           C  
+ATOM    466  CD1 ILE A 161      21.152 -33.056  19.486  1.00 51.82           C  
+ATOM    467  N   PHE A 162      23.609 -31.445  14.276  1.00 59.93           N  
+ATOM    468  CA  PHE A 162      23.676 -30.432  13.216  1.00 64.96           C  
+ATOM    469  C   PHE A 162      22.267 -29.920  12.934  1.00 65.92           C  
+ATOM    470  O   PHE A 162      21.389 -30.704  12.553  1.00 65.89           O  
+ATOM    471  CB  PHE A 162      24.292 -31.010  11.937  1.00 68.15           C  
+ATOM    472  CG  PHE A 162      24.123 -30.132  10.708  1.00 70.29           C  
+ATOM    473  CD1 PHE A 162      24.787 -28.932  10.593  1.00 70.61           C  
+ATOM    474  CD2 PHE A 162      23.293 -30.518   9.668  1.00 71.24           C  
+ATOM    475  CE1 PHE A 162      24.634 -28.133   9.467  1.00 68.91           C  
+ATOM    476  CE2 PHE A 162      23.137 -29.716   8.548  1.00 70.15           C  
+ATOM    477  CZ  PHE A 162      23.809 -28.523   8.455  1.00 69.20           C  
+ATOM    478  N   THR A 163      22.053 -28.607  13.081  1.00 67.15           N  
+ATOM    479  CA  THR A 163      20.697 -28.061  13.069  1.00 64.37           C  
+ATOM    480  C   THR A 163      20.275 -27.446  11.734  1.00 67.87           C  
+ATOM    481  O   THR A 163      19.112 -27.055  11.609  1.00 76.89           O  
+ATOM    482  CB  THR A 163      20.519 -27.013  14.191  1.00 60.44           C  
+ATOM    483  OG1 THR A 163      21.462 -25.957  14.030  1.00 72.54           O  
+ATOM    484  CG2 THR A 163      20.719 -27.620  15.568  1.00 58.98           C  
+ATOM    485  N   GLY A 164      21.152 -27.382  10.721  1.00 69.71           N  
+ATOM    486  CA  GLY A 164      20.833 -26.597   9.537  1.00 65.30           C  
+ATOM    487  C   GLY A 164      20.357 -27.336   8.302  1.00 68.53           C  
+ATOM    488  O   GLY A 164      20.593 -26.873   7.176  1.00 72.13           O  
+ATOM    489  N   GLN A 165      19.629 -28.445   8.483  1.00 67.34           N  
+ATOM    490  CA  GLN A 165      19.357 -29.325   7.344  1.00 69.57           C  
+ATOM    491  C   GLN A 165      18.518 -28.625   6.283  1.00 74.30           C  
+ATOM    492  O   GLN A 165      18.762 -28.793   5.082  1.00 75.53           O  
+ATOM    493  CB  GLN A 165      18.672 -30.618   7.785  1.00 65.86           C  
+ATOM    494  CG  GLN A 165      18.653 -31.659   6.672  1.00 70.47           C  
+ATOM    495  CD  GLN A 165      18.112 -33.007   7.115  1.00 73.12           C  
+ATOM    496  OE1 GLN A 165      17.552 -33.133   8.203  1.00 66.42           O  
+ATOM    497  NE2 GLN A 165      18.278 -34.026   6.266  1.00 77.08           N  
+ATOM    498  N   VAL A 166      17.525 -27.841   6.703  1.00 74.53           N  
+ATOM    499  CA  VAL A 166      16.723 -27.061   5.766  1.00 74.58           C  
+ATOM    500  C   VAL A 166      16.942 -25.583   6.042  1.00 76.42           C  
+ATOM    501  O   VAL A 166      16.011 -24.777   5.948  1.00 77.76           O  
+ATOM    502  CB  VAL A 166      15.229 -27.428   5.828  1.00 70.88           C  
+ATOM    503  CG1 VAL A 166      15.019 -28.834   5.303  1.00 72.08           C  
+ATOM    504  CG2 VAL A 166      14.716 -27.303   7.249  1.00 70.63           C  
+ATOM    505  N   GLY A 167      18.168 -25.227   6.420  1.00 76.19           N  
+ATOM    506  CA  GLY A 167      18.481 -23.824   6.611  1.00 76.21           C  
+ATOM    507  C   GLY A 167      17.554 -23.208   7.632  1.00 72.17           C  
+ATOM    508  O   GLY A 167      17.224 -23.821   8.652  1.00 74.96           O  
+ATOM    509  N   ALA A 168      17.067 -22.010   7.331  1.00 72.98           N  
+ATOM    510  CA  ALA A 168      16.310 -21.226   8.306  1.00 74.63           C  
+ATOM    511  C   ALA A 168      14.826 -21.526   8.235  1.00 77.08           C  
+ATOM    512  O   ALA A 168      13.990 -20.651   8.463  1.00 75.17           O  
+ATOM    513  CB  ALA A 168      16.575 -19.739   8.093  1.00 79.85           C  
+ATOM    514  N   SER A 169      14.477 -22.762   7.892  1.00 78.05           N  
+ATOM    515  CA  SER A 169      13.087 -23.184   7.847  1.00 77.84           C  
+ATOM    516  C   SER A 169      12.617 -23.638   9.224  1.00 81.68           C  
+ATOM    517  O   SER A 169      13.392 -24.079  10.070  1.00 86.11           O  
+ATOM    518  CB  SER A 169      12.874 -24.307   6.829  1.00 73.18           C  
+ATOM    519  OG  SER A 169      11.524 -24.747   6.822  1.00 74.39           O  
+ATOM    520  N   ASN A 170      11.324 -23.564   9.408  1.00 83.60           N  
+ATOM    521  CA  ASN A 170      10.667 -23.515  10.706  1.00 78.14           C  
+ATOM    522  C   ASN A 170       9.408 -24.368  10.778  1.00 74.16           C  
+ATOM    523  O   ASN A 170       8.822 -24.494  11.860  1.00 71.72           O  
+ATOM    524  CB  ASN A 170      10.368 -22.035  11.020  1.00 83.65           C  
+ATOM    525  CG  ASN A 170      11.566 -21.328  11.624  1.00 83.71           C  
+ATOM    526  OD1 ASN A 170      12.040 -21.746  12.674  1.00 81.73           O  
+ATOM    527  ND2 ASN A 170      12.186 -20.380  10.863  1.00 94.90           N  
+ATOM    528  N   ARG A 171       9.007 -24.983   9.666  1.00 73.31           N  
+ATOM    529  CA  ARG A 171       7.820 -25.814   9.579  1.00 68.98           C  
+ATOM    530  C   ARG A 171       8.023 -27.143  10.292  1.00 68.67           C  
+ATOM    531  O   ARG A 171       7.126 -27.625  10.992  1.00 66.45           O  
+ATOM    532  CB  ARG A 171       7.485 -26.028   8.103  1.00 69.92           C  
+ATOM    533  CG  ARG A 171       6.352 -26.980   7.845  1.00 66.84           C  
+ATOM    534  CD  ARG A 171       6.148 -27.103   6.363  1.00 68.66           C  
+ATOM    535  NE  ARG A 171       6.021 -25.794   5.741  1.00 71.70           N  
+ATOM    536  CZ  ARG A 171       5.656 -25.619   4.478  1.00 73.28           C  
+ATOM    537  NH1 ARG A 171       5.388 -26.680   3.728  1.00 71.13           N  
+ATOM    538  NH2 ARG A 171       5.561 -24.395   3.969  1.00 74.06           N  
+ATOM    539  N   TYR A 172       9.183 -27.760  10.112  1.00 68.16           N  
+ATOM    540  CA  TYR A 172       9.436 -29.075  10.671  1.00 65.43           C  
+ATOM    541  C   TYR A 172      10.671 -29.027  11.557  1.00 62.20           C  
+ATOM    542  O   TYR A 172      11.516 -28.139  11.437  1.00 69.78           O  
+ATOM    543  CB  TYR A 172       9.612 -30.124   9.559  1.00 65.26           C  
+ATOM    544  CG  TYR A 172       8.428 -30.243   8.631  1.00 64.43           C  
+ATOM    545  CD1 TYR A 172       7.215 -30.740   9.084  1.00 64.83           C  
+ATOM    546  CD2 TYR A 172       8.523 -29.870   7.305  1.00 66.14           C  
+ATOM    547  CE1 TYR A 172       6.126 -30.854   8.235  1.00 68.33           C  
+ATOM    548  CE2 TYR A 172       7.446 -29.984   6.449  1.00 69.37           C  
+ATOM    549  CZ  TYR A 172       6.249 -30.473   6.915  1.00 68.84           C  
+ATOM    550  OH  TYR A 172       5.178 -30.581   6.050  1.00 65.87           O  
+ATOM    551  N   ASP A 173      10.790 -30.005  12.437  1.00 59.35           N  
+ATOM    552  CA  ASP A 173      11.937 -30.089  13.332  1.00 60.14           C  
+ATOM    553  C   ASP A 173      12.902 -31.154  12.810  1.00 60.15           C  
+ATOM    554  O   ASP A 173      12.836 -32.326  13.191  1.00 55.79           O  
+ATOM    555  CB  ASP A 173      11.467 -30.381  14.751  1.00 60.52           C  
+ATOM    556  CG  ASP A 173      11.201 -29.116  15.540  1.00 64.11           C  
+ATOM    557  OD1 ASP A 173      11.881 -28.109  15.256  1.00 69.21           O  
+ATOM    558  OD2 ASP A 173      10.300 -29.111  16.415  1.00 66.43           O  
+ATOM    559  N   TYR A 174      13.828 -30.731  11.947  1.00 63.06           N  
+ATOM    560  CA  TYR A 174      14.900 -31.602  11.464  1.00 61.33           C  
+ATOM    561  C   TYR A 174      16.001 -31.684  12.529  1.00 59.98           C  
+ATOM    562  O   TYR A 174      16.652 -30.675  12.823  1.00 64.03           O  
+ATOM    563  CB  TYR A 174      15.487 -31.064  10.161  1.00 62.02           C  
+ATOM    564  CG  TYR A 174      14.565 -30.995   8.970  1.00 63.60           C  
+ATOM    565  CD1 TYR A 174      14.652 -31.924   7.953  1.00 63.37           C  
+ATOM    566  CD2 TYR A 174      13.643 -29.953   8.839  1.00 65.43           C  
+ATOM    567  CE1 TYR A 174      13.824 -31.851   6.859  1.00 68.94           C  
+ATOM    568  CE2 TYR A 174      12.804 -29.870   7.751  1.00 63.53           C  
+ATOM    569  CZ  TYR A 174      12.902 -30.824   6.763  1.00 69.10           C  
+ATOM    570  OH  TYR A 174      12.082 -30.754   5.663  1.00 69.92           O  
+ATOM    571  N   VAL A 175      16.228 -32.872  13.100  1.00 58.13           N  
+ATOM    572  CA  VAL A 175      17.363 -33.136  13.996  1.00 56.88           C  
+ATOM    573  C   VAL A 175      18.282 -34.177  13.379  1.00 59.26           C  
+ATOM    574  O   VAL A 175      17.903 -35.352  13.276  1.00 61.28           O  
+ATOM    575  CB  VAL A 175      16.909 -33.626  15.374  1.00 56.44           C  
+ATOM    576  CG1 VAL A 175      18.126 -34.130  16.168  1.00 54.86           C  
+ATOM    577  CG2 VAL A 175      16.223 -32.515  16.115  1.00 59.71           C  
+ATOM    578  N   VAL A 176      19.513 -33.772  13.062  1.00 56.39           N  
+ATOM    579  CA  VAL A 176      20.528 -34.643  12.468  1.00 57.69           C  
+ATOM    580  C   VAL A 176      21.494 -35.071  13.579  1.00 59.48           C  
+ATOM    581  O   VAL A 176      22.320 -34.277  14.053  1.00 62.60           O  
+ATOM    582  CB  VAL A 176      21.261 -33.926  11.326  1.00 60.92           C  
+ATOM    583  CG1 VAL A 176      22.198 -34.873  10.561  1.00 62.37           C  
+ATOM    584  CG2 VAL A 176      20.251 -33.263  10.399  1.00 62.32           C  
+ATOM    585  N   MET A 177      21.427 -36.333  13.995  1.00 57.31           N  
+ATOM    586  CA  MET A 177      22.210 -36.803  15.130  1.00 51.19           C  
+ATOM    587  C   MET A 177      23.394 -37.608  14.620  1.00 52.89           C  
+ATOM    588  O   MET A 177      23.229 -38.550  13.828  1.00 51.52           O  
+ATOM    589  CB  MET A 177      21.346 -37.629  16.083  1.00 51.25           C  
+ATOM    590  CG  MET A 177      20.072 -36.887  16.483  1.00 51.94           C  
+ATOM    591  SD  MET A 177      19.142 -37.607  17.833  1.00 55.70           S  
+ATOM    592  CE  MET A 177      20.133 -37.194  19.273  1.00 55.18           C  
+ATOM    593  N   ARG A 178      24.586 -37.221  15.055  1.00 53.58           N  
+ATOM    594  CA  ARG A 178      25.773 -38.006  14.779  1.00 53.41           C  
+ATOM    595  C   ARG A 178      25.853 -38.379  13.300  1.00 54.82           C  
+ATOM    596  O   ARG A 178      26.302 -39.473  12.939  1.00 54.35           O  
+ATOM    597  CB  ARG A 178      25.816 -39.237  15.683  1.00 51.50           C  
+ATOM    598  CG  ARG A 178      26.141 -38.860  17.128  1.00 50.25           C  
+ATOM    599  CD  ARG A 178      26.413 -40.070  18.020  1.00 51.81           C  
+ATOM    600  NE  ARG A 178      26.805 -39.659  19.375  1.00 54.96           N  
+ATOM    601  CZ  ARG A 178      27.182 -40.488  20.355  1.00 53.89           C  
+ATOM    602  NH1 ARG A 178      27.214 -41.806  20.156  1.00 52.05           N  
+ATOM    603  NH2 ARG A 178      27.510 -39.999  21.549  1.00 55.55           N  
+ATOM    604  N   GLY A 179      25.376 -37.468  12.441  1.00 53.48           N  
+ATOM    605  CA  GLY A 179      25.613 -37.524  11.013  1.00 53.82           C  
+ATOM    606  C   GLY A 179      24.504 -38.106  10.164  1.00 52.98           C  
+ATOM    607  O   GLY A 179      24.640 -38.127   8.935  1.00 57.38           O  
+ATOM    608  N   PHE A 180      23.416 -38.570  10.756  1.00 53.98           N  
+ATOM    609  CA  PHE A 180      22.329 -39.167   9.983  1.00 60.03           C  
+ATOM    610  C   PHE A 180      21.271 -38.104   9.712  1.00 66.96           C  
+ATOM    611  O   PHE A 180      20.505 -37.741  10.611  1.00 64.40           O  
+ATOM    612  CB  PHE A 180      21.763 -40.372  10.718  1.00 57.74           C  
+ATOM    613  CG  PHE A 180      22.811 -41.377  11.038  1.00 54.46           C  
+ATOM    614  CD1 PHE A 180      23.049 -42.445  10.177  1.00 57.19           C  
+ATOM    615  CD2 PHE A 180      23.615 -41.214  12.156  1.00 52.88           C  
+ATOM    616  CE1 PHE A 180      24.044 -43.358  10.436  1.00 56.76           C  
+ATOM    617  CE2 PHE A 180      24.629 -42.118  12.429  1.00 53.79           C  
+ATOM    618  CZ  PHE A 180      24.841 -43.198  11.574  1.00 56.23           C  
+ATOM    619  N   ALA A 181      21.286 -37.560   8.478  1.00 67.20           N  
+ATOM    620  CA  ALA A 181      20.199 -36.713   7.984  1.00 65.25           C  
+ATOM    621  C   ALA A 181      19.019 -37.552   7.521  1.00 71.57           C  
+ATOM    622  O   ALA A 181      17.982 -37.007   7.129  1.00 75.40           O  
+ATOM    623  CB  ALA A 181      20.680 -35.831   6.829  1.00 69.91           C  
+ATOM    624  N   ASP A 182      19.197 -38.872   7.495  1.00 74.44           N  
+ATOM    625  CA  ASP A 182      18.330 -39.854   6.856  1.00 78.08           C  
+ATOM    626  C   ASP A 182      16.855 -39.552   7.023  1.00 75.27           C  
+ATOM    627  O   ASP A 182      16.137 -39.296   6.061  1.00 78.21           O  
+ATOM    628  CB  ASP A 182      18.612 -41.220   7.514  1.00 81.30           C  
+ATOM    629  CG  ASP A 182      19.938 -41.817   7.083  1.00 85.42           C  
+ATOM    630  OD1 ASP A 182      20.830 -41.031   6.682  1.00 85.90           O  
+ATOM    631  OD2 ASP A 182      20.139 -43.034   7.254  1.00 88.42           O  
+ATOM    632  N   ASN A 183      16.430 -39.563   8.267  1.00 67.40           N  
+ATOM    633  CA  ASN A 183      15.050 -39.572   8.736  1.00 70.61           C  
+ATOM    634  C   ASN A 183      14.844 -38.527   9.813  1.00 69.52           C  
+ATOM    635  O   ASN A 183      14.073 -38.715  10.762  1.00 69.84           O  
+ATOM    636  CB  ASN A 183      14.654 -40.978   9.192  1.00 74.01           C  
+ATOM    637  CG  ASN A 183      14.061 -41.787   8.071  1.00 76.29           C  
+ATOM    638  OD1 ASN A 183      13.103 -41.330   7.445  1.00 82.84           O  
+ATOM    639  ND2 ASN A 183      14.697 -42.929   7.714  1.00 80.63           N  
+ATOM    640  N   SER A 184      15.498 -37.379   9.617  1.00 67.88           N  
+ATOM    641  CA  SER A 184      15.723 -36.408  10.684  1.00 63.28           C  
+ATOM    642  C   SER A 184      14.440 -35.839  11.281  1.00 61.29           C  
+ATOM    643  O   SER A 184      14.459 -35.350  12.418  1.00 59.32           O  
+ATOM    644  CB  SER A 184      16.617 -35.276  10.149  1.00 60.61           C  
+ATOM    645  OG  SER A 184      16.061 -34.670   8.994  1.00 70.17           O  
+ATOM    646  N   VAL A 185      13.317 -35.902  10.564  1.00 64.24           N  
+ATOM    647  CA  VAL A 185      12.087 -35.338  11.113  1.00 62.22           C  
+ATOM    648  C   VAL A 185      11.382 -36.260  12.102  1.00 57.47           C  
+ATOM    649  O   VAL A 185      10.511 -35.782  12.843  1.00 52.34           O  
+ATOM    650  CB  VAL A 185      11.143 -34.941   9.962  1.00 62.19           C  
+ATOM    651  CG1 VAL A 185      11.761 -33.774   9.180  1.00 66.36           C  
+ATOM    652  CG2 VAL A 185      10.848 -36.139   9.048  1.00 64.96           C  
+ATOM    653  N   ASP A 186      11.759 -37.550  12.186  1.00 58.13           N  
+ATOM    654  CA  ASP A 186      11.059 -38.548  13.004  1.00 59.44           C  
+ATOM    655  C   ASP A 186      11.860 -38.975  14.235  1.00 58.25           C  
+ATOM    656  O   ASP A 186      11.797 -40.130  14.666  1.00 58.16           O  
+ATOM    657  CB  ASP A 186      10.691 -39.780  12.173  1.00 62.05           C  
+ATOM    658  CG  ASP A 186       9.524 -40.604  12.786  1.00 70.35           C  
+ATOM    659  OD1 ASP A 186       9.265 -41.728  12.290  1.00 75.75           O  
+ATOM    660  OD2 ASP A 186       8.875 -40.149  13.763  1.00 69.59           O  
+ATOM    661  N   ASN A 187      12.581 -38.043  14.854  1.00 54.38           N  
+ATOM    662  CA  ASN A 187      13.401 -38.375  16.007  1.00 53.38           C  
+ATOM    663  C   ASN A 187      12.811 -37.903  17.331  1.00 50.79           C  
+ATOM    664  O   ASN A 187      13.402 -38.176  18.383  1.00 50.84           O  
+ATOM    665  CB  ASN A 187      14.793 -37.774  15.823  1.00 56.03           C  
+ATOM    666  CG  ASN A 187      15.660 -38.589  14.873  1.00 54.84           C  
+ATOM    667  OD1 ASN A 187      15.470 -39.798  14.708  1.00 60.16           O  
+ATOM    668  ND2 ASN A 187      16.618 -37.926  14.244  1.00 55.37           N  
+ATOM    669  N   ILE A 188      11.660 -37.215  17.324  1.00 47.95           N  
+ATOM    670  CA  ILE A 188      11.161 -36.558  18.531  1.00 47.20           C  
+ATOM    671  C   ILE A 188      10.320 -37.512  19.349  1.00 46.40           C  
+ATOM    672  O   ILE A 188       9.457 -38.227  18.822  1.00 43.57           O  
+ATOM    673  CB  ILE A 188      10.346 -35.299  18.196  1.00 46.08           C  
+ATOM    674  CG1 ILE A 188      11.183 -34.373  17.331  1.00 48.45           C  
+ATOM    675  CG2 ILE A 188       9.943 -34.605  19.476  1.00 48.49           C  
+ATOM    676  CD1 ILE A 188      12.434 -33.957  18.006  1.00 49.28           C  
+ATOM    677  N   TYR A 189      10.533 -37.479  20.652  1.00 46.02           N  
+ATOM    678  CA  TYR A 189       9.642 -38.136  21.588  1.00 43.04           C  
+ATOM    679  C   TYR A 189       9.072 -37.079  22.516  1.00 45.11           C  
+ATOM    680  O   TYR A 189       9.737 -36.083  22.823  1.00 46.75           O  
+ATOM    681  CB  TYR A 189      10.358 -39.240  22.374  1.00 42.11           C  
+ATOM    682  CG  TYR A 189      10.625 -40.448  21.516  1.00 44.52           C  
+ATOM    683  CD1 TYR A 189      11.622 -40.414  20.541  1.00 49.32           C  
+ATOM    684  CD2 TYR A 189       9.863 -41.606  21.649  1.00 46.00           C  
+ATOM    685  CE1 TYR A 189      11.862 -41.506  19.714  1.00 50.04           C  
+ATOM    686  CE2 TYR A 189      10.098 -42.714  20.834  1.00 51.19           C  
+ATOM    687  CZ  TYR A 189      11.103 -42.657  19.860  1.00 53.91           C  
+ATOM    688  OH  TYR A 189      11.354 -43.734  19.024  1.00 53.88           O  
+ATOM    689  N   LEU A 190       7.820 -37.290  22.908  1.00 48.24           N  
+ATOM    690  CA  LEU A 190       7.059 -36.414  23.786  1.00 49.69           C  
+ATOM    691  C   LEU A 190       6.585 -37.208  24.997  1.00 51.29           C  
+ATOM    692  O   LEU A 190       5.755 -38.120  24.867  1.00 51.00           O  
+ATOM    693  CB  LEU A 190       5.847 -35.819  23.062  1.00 45.73           C  
+ATOM    694  CG  LEU A 190       5.248 -34.795  24.022  1.00 49.39           C  
+ATOM    695  CD1 LEU A 190       6.343 -33.760  24.400  1.00 51.75           C  
+ATOM    696  CD2 LEU A 190       4.047 -34.153  23.408  1.00 47.25           C  
+ATOM    697  N   ASP A 191       7.067 -36.842  26.173  1.00 54.53           N  
+ATOM    698  CA  ASP A 191       6.646 -37.530  27.379  1.00 53.75           C  
+ATOM    699  C   ASP A 191       6.746 -39.041  27.182  1.00 51.32           C  
+ATOM    700  O   ASP A 191       5.810 -39.800  27.443  1.00 48.19           O  
+ATOM    701  CB  ASP A 191       5.239 -37.089  27.780  1.00 55.24           C  
+ATOM    702  CG  ASP A 191       5.196 -35.620  28.232  1.00 58.66           C  
+ATOM    703  OD1 ASP A 191       4.568 -34.787  27.538  1.00 55.93           O  
+ATOM    704  OD2 ASP A 191       5.769 -35.302  29.302  1.00 60.73           O  
+ATOM    705  N   GLY A 192       7.913 -39.463  26.691  1.00 55.26           N  
+ATOM    706  CA  GLY A 192       8.281 -40.861  26.627  1.00 53.43           C  
+ATOM    707  C   GLY A 192       7.548 -41.667  25.589  1.00 48.07           C  
+ATOM    708  O   GLY A 192       7.635 -42.902  25.614  1.00 52.16           O  
+ATOM    709  N   LEU A 193       6.824 -41.011  24.683  1.00 45.45           N  
+ATOM    710  CA  LEU A 193       6.056 -41.680  23.634  1.00 48.34           C  
+ATOM    711  C   LEU A 193       6.464 -41.111  22.288  1.00 45.05           C  
+ATOM    712  O   LEU A 193       6.673 -39.902  22.171  1.00 46.95           O  
+ATOM    713  CB  LEU A 193       4.541 -41.485  23.805  1.00 45.70           C  
+ATOM    714  CG  LEU A 193       3.981 -42.105  25.069  1.00 44.83           C  
+ATOM    715  CD1 LEU A 193       2.605 -41.537  25.343  1.00 47.42           C  
+ATOM    716  CD2 LEU A 193       3.910 -43.593  24.909  1.00 45.96           C  
+ATOM    717  N   LYS A 194       6.558 -41.961  21.268  1.00 45.39           N  
+ATOM    718  CA  LYS A 194       6.926 -41.448  19.959  1.00 42.26           C  
+ATOM    719  C   LYS A 194       5.990 -40.316  19.560  1.00 43.97           C  
+ATOM    720  O   LYS A 194       4.844 -40.248  19.999  1.00 50.04           O  
+ATOM    721  CB  LYS A 194       6.876 -42.544  18.910  1.00 42.67           C  
+ATOM    722  CG  LYS A 194       7.415 -42.109  17.577  1.00 45.74           C  
+ATOM    723  CD  LYS A 194       8.874 -42.475  17.464  1.00 48.38           C  
+ATOM    724  CE  LYS A 194       9.369 -42.374  16.028  1.00 57.06           C  
+ATOM    725  NZ  LYS A 194      10.757 -42.924  15.905  1.00 57.78           N  
+ATOM    726  N   ALA A 195       6.498 -39.391  18.751  1.00 45.75           N  
+ATOM    727  CA  ALA A 195       5.644 -38.313  18.261  1.00 45.74           C  
+ATOM    728  C   ALA A 195       4.617 -38.805  17.244  1.00 50.73           C  
+ATOM    729  O   ALA A 195       3.527 -38.239  17.155  1.00 53.91           O  
+ATOM    730  CB  ALA A 195       6.501 -37.196  17.668  1.00 52.02           C  
+ATOM    731  N   MET A 196       4.940 -39.826  16.451  1.00 53.36           N  
+ATOM    732  CA  MET A 196       3.967 -40.455  15.555  1.00 51.97           C  
+ATOM    733  C   MET A 196       3.607 -39.611  14.342  1.00 55.72           C  
+ATOM    734  O   MET A 196       2.600 -39.875  13.694  1.00 56.80           O  
+ATOM    735  CB  MET A 196       2.670 -40.773  16.314  1.00 49.32           C  
+ATOM    736  CG  MET A 196       2.782 -41.861  17.381  1.00 46.39           C  
+ATOM    737  SD  MET A 196       2.936 -43.492  16.631  1.00 52.46           S  
+ATOM    738  CE  MET A 196       4.688 -43.750  16.830  1.00 51.41           C  
+ATOM    739  N   GLY A 197       4.385 -38.614  13.974  1.00 60.66           N  
+ATOM    740  CA  GLY A 197       4.233 -38.079  12.644  1.00 58.38           C  
+ATOM    741  C   GLY A 197       4.550 -39.142  11.607  1.00 58.84           C  
+ATOM    742  O   GLY A 197       5.050 -40.229  11.914  1.00 59.08           O  
+ATOM    743  N   ASP A 198       4.232 -38.838  10.347  1.00 62.24           N  
+ATOM    744  CA  ASP A 198       4.563 -39.714   9.224  1.00 56.79           C  
+ATOM    745  C   ASP A 198       5.616 -39.017   8.383  1.00 58.70           C  
+ATOM    746  O   ASP A 198       5.291 -38.166   7.552  1.00 60.44           O  
+ATOM    747  CB  ASP A 198       3.336 -40.042   8.395  1.00 59.91           C  
+ATOM    748  CG  ASP A 198       3.508 -41.312   7.587  1.00 61.88           C  
+ATOM    749  OD1 ASP A 198       2.513 -42.054   7.439  1.00 63.64           O  
+ATOM    750  OD2 ASP A 198       4.639 -41.568   7.107  1.00 61.52           O  
+ATOM    751  N   SER A 199       6.877 -39.398   8.595  1.00 62.50           N  
+ATOM    752  CA  SER A 199       7.984 -38.784   7.877  1.00 59.76           C  
+ATOM    753  C   SER A 199       7.913 -39.051   6.389  1.00 60.08           C  
+ATOM    754  O   SER A 199       8.660 -38.427   5.626  1.00 67.81           O  
+ATOM    755  CB  SER A 199       9.313 -39.303   8.415  1.00 61.25           C  
+ATOM    756  OG  SER A 199       9.466 -40.673   8.092  1.00 57.85           O  
+ATOM    757  N   GLY A 200       7.089 -40.012   5.973  1.00 57.14           N  
+ATOM    758  CA  GLY A 200       6.779 -40.303   4.585  1.00 59.21           C  
+ATOM    759  C   GLY A 200       5.678 -39.457   3.979  1.00 62.20           C  
+ATOM    760  O   GLY A 200       5.323 -39.614   2.804  1.00 60.76           O  
+ATOM    761  N   THR A 201       5.102 -38.559   4.762  1.00 63.04           N  
+ATOM    762  CA  THR A 201       4.099 -37.631   4.277  1.00 59.12           C  
+ATOM    763  C   THR A 201       4.445 -36.245   4.807  1.00 61.98           C  
+ATOM    764  O   THR A 201       5.494 -36.039   5.438  1.00 64.68           O  
+ATOM    765  CB  THR A 201       2.704 -38.075   4.711  1.00 58.28           C  
+ATOM    766  OG1 THR A 201       2.591 -37.893   6.124  1.00 61.74           O  
+ATOM    767  CG2 THR A 201       2.503 -39.541   4.389  1.00 58.16           C  
+ATOM    768  N   PHE A 202       3.570 -35.280   4.540  1.00 61.69           N  
+ATOM    769  CA  PHE A 202       3.751 -33.961   5.131  1.00 64.50           C  
+ATOM    770  C   PHE A 202       3.239 -33.891   6.558  1.00 62.63           C  
+ATOM    771  O   PHE A 202       3.336 -32.831   7.180  1.00 64.79           O  
+ATOM    772  CB  PHE A 202       3.060 -32.893   4.285  1.00 63.50           C  
+ATOM    773  CG  PHE A 202       3.660 -32.735   2.922  1.00 66.94           C  
+ATOM    774  CD1 PHE A 202       4.718 -31.871   2.714  1.00 68.13           C  
+ATOM    775  CD2 PHE A 202       3.167 -33.453   1.849  1.00 65.78           C  
+ATOM    776  CE1 PHE A 202       5.277 -31.729   1.453  1.00 66.89           C  
+ATOM    777  CE2 PHE A 202       3.717 -33.310   0.595  1.00 63.31           C  
+ATOM    778  CZ  PHE A 202       4.774 -32.447   0.394  1.00 65.05           C  
+ATOM    779  N   SER A 203       2.697 -34.985   7.088  1.00 60.37           N  
+ATOM    780  CA  SER A 203       2.110 -34.976   8.422  1.00 61.28           C  
+ATOM    781  C   SER A 203       3.173 -35.354   9.448  1.00 65.00           C  
+ATOM    782  O   SER A 203       3.232 -36.462   9.987  1.00 65.70           O  
+ATOM    783  CB  SER A 203       0.899 -35.893   8.478  1.00 61.76           C  
+ATOM    784  OG  SER A 203      -0.134 -35.341   7.677  1.00 66.10           O  
+ATOM    785  N   SER A 204       4.046 -34.393   9.696  1.00 63.68           N  
+ATOM    786  CA  SER A 204       4.930 -34.446  10.840  1.00 61.13           C  
+ATOM    787  C   SER A 204       4.587 -33.302  11.779  1.00 65.84           C  
+ATOM    788  O   SER A 204       4.272 -32.184  11.346  1.00 63.03           O  
+ATOM    789  CB  SER A 204       6.397 -34.411  10.425  1.00 60.23           C  
+ATOM    790  OG  SER A 204       6.726 -35.627   9.773  1.00 64.14           O  
+ATOM    791  N   MET A 205       4.623 -33.611  13.063  1.00 64.97           N  
+ATOM    792  CA  MET A 205       4.082 -32.747  14.083  1.00 61.03           C  
+ATOM    793  C   MET A 205       5.183 -31.852  14.619  1.00 58.24           C  
+ATOM    794  O   MET A 205       6.361 -32.035  14.319  1.00 66.31           O  
+ATOM    795  CB  MET A 205       3.451 -33.608  15.172  1.00 65.52           C  
+ATOM    796  CG  MET A 205       2.304 -34.470  14.614  1.00 65.16           C  
+ATOM    797  SD  MET A 205       0.941 -33.526  13.863  1.00 77.44           S  
+ATOM    798  CE  MET A 205       1.180 -33.727  12.087  1.00 63.46           C  
+ATOM    799  N   GLN A 206       4.790 -30.844  15.389  1.00 58.91           N  
+ATOM    800  CA  GLN A 206       5.759 -29.926  15.967  1.00 61.39           C  
+ATOM    801  C   GLN A 206       5.303 -29.508  17.354  1.00 61.41           C  
+ATOM    802  O   GLN A 206       4.163 -29.068  17.530  1.00 64.68           O  
+ATOM    803  CB  GLN A 206       5.950 -28.694  15.082  1.00 58.93           C  
+ATOM    804  CG  GLN A 206       7.161 -27.879  15.468  1.00 60.24           C  
+ATOM    805  CD  GLN A 206       7.484 -26.829  14.435  1.00 65.17           C  
+ATOM    806  OE1 GLN A 206       6.622 -26.033  14.071  1.00 67.92           O  
+ATOM    807  NE2 GLN A 206       8.729 -26.817  13.953  1.00 66.49           N  
+ATOM    808  N   VAL A 207       6.190 -29.642  18.330  1.00 62.26           N  
+ATOM    809  CA  VAL A 207       5.910 -29.210  19.694  1.00 61.49           C  
+ATOM    810  C   VAL A 207       6.469 -27.811  19.872  1.00 59.97           C  
+ATOM    811  O   VAL A 207       7.617 -27.531  19.502  1.00 59.27           O  
+ATOM    812  CB  VAL A 207       6.522 -30.169  20.732  1.00 59.90           C  
+ATOM    813  CG1 VAL A 207       6.065 -29.793  22.122  1.00 59.94           C  
+ATOM    814  CG2 VAL A 207       6.143 -31.592  20.443  1.00 57.27           C  
+ATOM    815  N   ASP A 208       5.668 -26.941  20.444  1.00 65.25           N  
+ATOM    816  CA  ASP A 208       6.113 -25.588  20.712  1.00 64.05           C  
+ATOM    817  C   ASP A 208       6.909 -25.529  22.015  1.00 65.05           C  
+ATOM    818  O   ASP A 208       6.376 -25.909  23.067  1.00 66.15           O  
+ATOM    819  CB  ASP A 208       4.916 -24.674  20.785  1.00 64.19           C  
+ATOM    820  CG  ASP A 208       5.291 -23.248  20.562  1.00 69.54           C  
+ATOM    821  OD1 ASP A 208       5.735 -22.612  21.544  1.00 72.02           O  
+ATOM    822  OD2 ASP A 208       5.179 -22.780  19.404  1.00 68.75           O  
+ATOM    823  N   PRO A 209       8.157 -25.025  22.007  1.00 64.46           N  
+ATOM    824  CA  PRO A 209       8.994 -25.107  23.220  1.00 61.19           C  
+ATOM    825  C   PRO A 209       8.325 -24.567  24.457  1.00 62.94           C  
+ATOM    826  O   PRO A 209       8.639 -25.009  25.568  1.00 69.59           O  
+ATOM    827  CB  PRO A 209      10.225 -24.268  22.859  1.00 60.01           C  
+ATOM    828  CG  PRO A 209      10.276 -24.283  21.381  1.00 62.93           C  
+ATOM    829  CD  PRO A 209       8.860 -24.353  20.901  1.00 63.93           C  
+ATOM    830  N   TYR A 210       7.400 -23.622  24.296  1.00 66.48           N  
+ATOM    831  CA  TYR A 210       6.724 -22.975  25.414  1.00 68.40           C  
+ATOM    832  C   TYR A 210       6.013 -23.954  26.332  1.00 69.82           C  
+ATOM    833  O   TYR A 210       5.632 -23.565  27.446  1.00 71.65           O  
+ATOM    834  CB  TYR A 210       5.719 -21.972  24.869  1.00 71.83           C  
+ATOM    835  CG  TYR A 210       5.161 -20.997  25.865  1.00 79.01           C  
+ATOM    836  CD1 TYR A 210       5.784 -19.777  26.086  1.00 82.71           C  
+ATOM    837  CD2 TYR A 210       3.985 -21.269  26.548  1.00 81.14           C  
+ATOM    838  CE1 TYR A 210       5.264 -18.855  26.980  1.00 84.26           C  
+ATOM    839  CE2 TYR A 210       3.449 -20.353  27.446  1.00 83.61           C  
+ATOM    840  CZ  TYR A 210       4.097 -19.145  27.659  1.00 87.24           C  
+ATOM    841  OH  TYR A 210       3.589 -18.219  28.551  1.00 95.20           O  
+ATOM    842  N   PHE A 211       5.834 -25.209  25.913  1.00 68.00           N  
+ATOM    843  CA  PHE A 211       5.096 -26.175  26.717  1.00 69.86           C  
+ATOM    844  C   PHE A 211       5.972 -27.215  27.436  1.00 69.03           C  
+ATOM    845  O   PHE A 211       5.428 -28.225  27.890  1.00 70.24           O  
+ATOM    846  CB  PHE A 211       4.065 -26.916  25.857  1.00 65.95           C  
+ATOM    847  CG  PHE A 211       3.083 -26.022  25.148  1.00 67.34           C  
+ATOM    848  CD1 PHE A 211       1.915 -25.600  25.760  1.00 71.12           C  
+ATOM    849  CD2 PHE A 211       3.312 -25.650  23.836  1.00 68.80           C  
+ATOM    850  CE1 PHE A 211       1.004 -24.797  25.081  1.00 70.38           C  
+ATOM    851  CE2 PHE A 211       2.417 -24.850  23.153  1.00 66.76           C  
+ATOM    852  CZ  PHE A 211       1.264 -24.423  23.773  1.00 70.44           C  
+ATOM    853  N   LEU A 212       7.288 -27.016  27.586  1.00 65.33           N  
+ATOM    854  CA  LEU A 212       8.175 -28.089  28.042  1.00 63.69           C  
+ATOM    855  C   LEU A 212       8.914 -27.660  29.305  1.00 64.44           C  
+ATOM    856  O   LEU A 212       9.221 -26.479  29.473  1.00 67.82           O  
+ATOM    857  CB  LEU A 212       9.217 -28.402  26.952  1.00 63.29           C  
+ATOM    858  CG  LEU A 212       8.736 -28.400  25.505  1.00 61.05           C  
+ATOM    859  CD1 LEU A 212       9.904 -28.432  24.484  1.00 55.69           C  
+ATOM    860  CD2 LEU A 212       7.767 -29.532  25.235  1.00 60.34           C  
+ATOM    861  N   GLU A 213       9.275 -28.591  30.188  1.00 63.42           N  
+ATOM    862  CA  GLU A 213      10.346 -28.127  31.048  1.00 63.52           C  
+ATOM    863  C   GLU A 213      11.703 -28.465  30.473  1.00 69.93           C  
+ATOM    864  O   GLU A 213      12.645 -27.678  30.593  1.00 68.51           O  
+ATOM    865  CB  GLU A 213      10.362 -28.702  32.456  1.00 66.60           C  
+ATOM    866  CG  GLU A 213       9.302 -28.698  33.500  1.00 75.25           C  
+ATOM    867  CD  GLU A 213       8.567 -27.388  33.556  1.00 82.98           C  
+ATOM    868  OE1 GLU A 213       8.826 -26.557  32.538  1.00 86.32           O  
+ATOM    869  OE2 GLU A 213       8.227 -27.163  34.873  1.00 82.41           O  
+ATOM    870  N   ARG A 214      11.825 -29.618  29.819  1.00 69.06           N  
+ATOM    871  CA  ARG A 214      13.136 -30.058  29.361  1.00 62.07           C  
+ATOM    872  C   ARG A 214      13.140 -30.507  27.908  1.00 59.69           C  
+ATOM    873  O   ARG A 214      12.113 -30.840  27.311  1.00 57.46           O  
+ATOM    874  CB  ARG A 214      13.669 -31.249  30.159  1.00 58.39           C  
+ATOM    875  CG  ARG A 214      13.514 -31.162  31.631  1.00 56.44           C  
+ATOM    876  CD  ARG A 214      13.457 -32.569  32.280  1.00 59.71           C  
+ATOM    877  NE  ARG A 214      14.663 -33.393  32.146  1.00 56.17           N  
+ATOM    878  CZ  ARG A 214      15.522 -33.600  33.144  1.00 52.60           C  
+ATOM    879  NH1 ARG A 214      15.361 -32.953  34.293  1.00 51.99           N  
+ATOM    880  NH2 ARG A 214      16.587 -34.385  32.971  1.00 52.96           N  
+ATOM    881  N   ILE A 215      14.353 -30.581  27.377  1.00 57.33           N  
+ATOM    882  CA  ILE A 215      14.652 -31.375  26.202  1.00 52.43           C  
+ATOM    883  C   ILE A 215      15.779 -32.328  26.574  1.00 53.28           C  
+ATOM    884  O   ILE A 215      16.804 -31.907  27.129  1.00 56.60           O  
+ATOM    885  CB  ILE A 215      15.011 -30.494  25.003  1.00 55.36           C  
+ATOM    886  CG1 ILE A 215      13.762 -29.712  24.583  1.00 55.69           C  
+ATOM    887  CG2 ILE A 215      15.501 -31.361  23.866  1.00 54.57           C  
+ATOM    888  CD1 ILE A 215      13.962 -28.858  23.386  1.00 56.23           C  
+ATOM    889  N   ASP A 216      15.576 -33.611  26.311  1.00 51.85           N  
+ATOM    890  CA  ASP A 216      16.538 -34.651  26.648  1.00 49.47           C  
+ATOM    891  C   ASP A 216      16.974 -35.285  25.341  1.00 49.11           C  
+ATOM    892  O   ASP A 216      16.137 -35.544  24.468  1.00 50.08           O  
+ATOM    893  CB  ASP A 216      15.916 -35.697  27.568  1.00 49.71           C  
+ATOM    894  CG  ASP A 216      15.899 -35.274  29.035  1.00 57.73           C  
+ATOM    895  OD1 ASP A 216      16.925 -34.790  29.549  1.00 62.23           O  
+ATOM    896  OD2 ASP A 216      14.811 -35.354  29.657  1.00 64.96           O  
+ATOM    897  N   VAL A 217      18.272 -35.509  25.201  1.00 46.96           N  
+ATOM    898  CA  VAL A 217      18.876 -35.904  23.943  1.00 46.34           C  
+ATOM    899  C   VAL A 217      19.748 -37.116  24.211  1.00 48.49           C  
+ATOM    900  O   VAL A 217      20.847 -36.986  24.780  1.00 47.44           O  
+ATOM    901  CB  VAL A 217      19.704 -34.762  23.355  1.00 46.44           C  
+ATOM    902  CG1 VAL A 217      20.278 -35.162  22.011  1.00 44.48           C  
+ATOM    903  CG2 VAL A 217      18.838 -33.504  23.266  1.00 47.28           C  
+ATOM    904  N   LEU A 218      19.291 -38.288  23.784  1.00 46.27           N  
+ATOM    905  CA  LEU A 218      20.082 -39.501  23.938  1.00 47.65           C  
+ATOM    906  C   LEU A 218      20.738 -39.817  22.609  1.00 48.94           C  
+ATOM    907  O   LEU A 218      20.076 -39.777  21.568  1.00 45.95           O  
+ATOM    908  CB  LEU A 218      19.221 -40.678  24.388  1.00 49.33           C  
+ATOM    909  CG  LEU A 218      19.813 -42.093  24.336  1.00 48.10           C  
+ATOM    910  CD1 LEU A 218      20.964 -42.341  25.326  1.00 48.92           C  
+ATOM    911  CD2 LEU A 218      18.673 -43.046  24.614  1.00 47.04           C  
+ATOM    912  N   LYS A 219      22.022 -40.145  22.647  1.00 51.85           N  
+ATOM    913  CA  LYS A 219      22.799 -40.398  21.443  1.00 50.22           C  
+ATOM    914  C   LYS A 219      22.883 -41.893  21.126  1.00 50.11           C  
+ATOM    915  O   LYS A 219      22.977 -42.743  22.019  1.00 52.10           O  
+ATOM    916  CB  LYS A 219      24.206 -39.827  21.600  1.00 48.53           C  
+ATOM    917  CG  LYS A 219      24.179 -38.358  21.889  1.00 51.00           C  
+ATOM    918  CD  LYS A 219      24.273 -37.531  20.613  1.00 52.28           C  
+ATOM    919  CE  LYS A 219      24.034 -36.065  20.947  1.00 56.39           C  
+ATOM    920  NZ  LYS A 219      25.123 -35.512  21.795  1.00 61.47           N  
+ATOM    921  N   GLY A 220      22.861 -42.200  19.827  1.00 48.96           N  
+ATOM    922  CA  GLY A 220      23.144 -43.534  19.341  1.00 52.73           C  
+ATOM    923  C   GLY A 220      21.932 -44.443  19.347  1.00 57.66           C  
+ATOM    924  O   GLY A 220      20.876 -44.111  19.902  1.00 58.01           O  
+ATOM    925  N   PRO A 221      22.069 -45.627  18.749  1.00 55.88           N  
+ATOM    926  CA  PRO A 221      20.918 -46.536  18.653  1.00 55.98           C  
+ATOM    927  C   PRO A 221      20.315 -46.778  20.023  1.00 56.46           C  
+ATOM    928  O   PRO A 221      21.030 -46.975  21.008  1.00 57.69           O  
+ATOM    929  CB  PRO A 221      21.521 -47.821  18.083  1.00 55.10           C  
+ATOM    930  CG  PRO A 221      22.801 -47.396  17.454  1.00 56.34           C  
+ATOM    931  CD  PRO A 221      23.312 -46.243  18.266  1.00 53.73           C  
+ATOM    932  N   SER A 222      18.981 -46.696  20.092  1.00 55.09           N  
+ATOM    933  CA  SER A 222      18.307 -46.884  21.371  1.00 54.77           C  
+ATOM    934  C   SER A 222      16.958 -47.579  21.235  1.00 56.88           C  
+ATOM    935  O   SER A 222      16.034 -47.296  22.007  1.00 56.43           O  
+ATOM    936  CB  SER A 222      18.163 -45.539  22.081  1.00 52.49           C  
+ATOM    937  OG  SER A 222      19.449 -45.022  22.409  1.00 65.06           O  
+ATOM    938  N   SER A 223      16.807 -48.467  20.262  1.00 57.60           N  
+ATOM    939  CA  SER A 223      15.507 -49.099  20.091  1.00 51.36           C  
+ATOM    940  C   SER A 223      15.125 -49.995  21.256  1.00 54.74           C  
+ATOM    941  O   SER A 223      13.946 -50.344  21.380  1.00 57.76           O  
+ATOM    942  CB  SER A 223      15.498 -49.917  18.808  1.00 54.81           C  
+ATOM    943  OG  SER A 223      15.621 -49.071  17.673  1.00 58.26           O  
+ATOM    944  N   VAL A 224      16.080 -50.363  22.118  1.00 57.47           N  
+ATOM    945  CA  VAL A 224      15.829 -51.432  23.078  1.00 55.34           C  
+ATOM    946  C   VAL A 224      14.673 -51.063  23.999  1.00 54.28           C  
+ATOM    947  O   VAL A 224      14.006 -51.946  24.555  1.00 56.90           O  
+ATOM    948  CB  VAL A 224      17.123 -51.772  23.855  1.00 56.24           C  
+ATOM    949  CG1 VAL A 224      17.538 -50.634  24.771  1.00 56.48           C  
+ATOM    950  CG2 VAL A 224      16.970 -53.085  24.619  1.00 55.13           C  
+ATOM    951  N   LEU A 225      14.398 -49.761  24.155  1.00 54.33           N  
+ATOM    952  CA  LEU A 225      13.298 -49.258  24.974  1.00 53.27           C  
+ATOM    953  C   LEU A 225      12.194 -48.579  24.181  1.00 52.83           C  
+ATOM    954  O   LEU A 225      11.110 -48.375  24.729  1.00 54.88           O  
+ATOM    955  CB  LEU A 225      13.816 -48.233  25.989  1.00 53.59           C  
+ATOM    956  CG  LEU A 225      14.689 -48.754  27.115  1.00 54.11           C  
+ATOM    957  CD1 LEU A 225      15.178 -47.569  27.923  1.00 52.51           C  
+ATOM    958  CD2 LEU A 225      13.899 -49.725  27.970  1.00 54.35           C  
+ATOM    959  N   TYR A 226      12.448 -48.189  22.928  1.00 52.71           N  
+ATOM    960  CA  TYR A 226      11.531 -47.331  22.182  1.00 49.05           C  
+ATOM    961  C   TYR A 226      11.073 -47.894  20.853  1.00 50.39           C  
+ATOM    962  O   TYR A 226      10.214 -47.281  20.210  1.00 57.46           O  
+ATOM    963  CB  TYR A 226      12.164 -45.958  21.906  1.00 48.12           C  
+ATOM    964  CG  TYR A 226      12.526 -45.212  23.158  1.00 48.06           C  
+ATOM    965  CD1 TYR A 226      11.565 -44.516  23.872  1.00 46.71           C  
+ATOM    966  CD2 TYR A 226      13.828 -45.190  23.613  1.00 48.15           C  
+ATOM    967  CE1 TYR A 226      11.886 -43.826  25.009  1.00 51.72           C  
+ATOM    968  CE2 TYR A 226      14.166 -44.498  24.757  1.00 51.02           C  
+ATOM    969  CZ  TYR A 226      13.186 -43.819  25.450  1.00 51.99           C  
+ATOM    970  OH  TYR A 226      13.499 -43.131  26.588  1.00 51.43           O  
+ATOM    971  N   GLY A 227      11.648 -48.992  20.389  1.00 49.69           N  
+ATOM    972  CA  GLY A 227      11.228 -49.524  19.110  1.00 57.48           C  
+ATOM    973  C   GLY A 227      11.811 -48.775  17.931  1.00 54.41           C  
+ATOM    974  O   GLY A 227      12.946 -48.296  18.024  1.00 56.41           O  
+ATOM    975  N   ARG A 228      11.056 -48.664  16.830  1.00 49.21           N  
+ATOM    976  CA  ARG A 228      11.606 -48.074  15.613  1.00 54.11           C  
+ATOM    977  C   ARG A 228      12.199 -46.701  15.918  1.00 56.81           C  
+ATOM    978  O   ARG A 228      11.536 -45.846  16.522  1.00 54.62           O  
+ATOM    979  CB  ARG A 228      10.515 -47.984  14.530  1.00 55.33           C  
+ATOM    980  CG  ARG A 228       9.449 -46.930  14.794  1.00 57.01           C  
+ATOM    981  CD  ARG A 228       8.310 -46.940  13.786  1.00 48.79           C  
+ATOM    982  NE  ARG A 228       7.267 -45.960  14.125  1.00 50.02           N  
+ATOM    983  CZ  ARG A 228       7.236 -44.709  13.665  1.00 54.73           C  
+ATOM    984  NH1 ARG A 228       8.196 -44.285  12.849  1.00 63.73           N  
+ATOM    985  NH2 ARG A 228       6.260 -43.878  14.027  1.00 49.58           N  
+ATOM    986  N   SER A 229      13.472 -46.513  15.550  1.00 55.90           N  
+ATOM    987  CA  SER A 229      14.131 -45.223  15.746  1.00 56.60           C  
+ATOM    988  C   SER A 229      15.405 -45.192  14.909  1.00 54.59           C  
+ATOM    989  O   SER A 229      15.906 -46.238  14.482  1.00 60.71           O  
+ATOM    990  CB  SER A 229      14.439 -44.941  17.224  1.00 59.19           C  
+ATOM    991  OG  SER A 229      15.498 -45.739  17.721  1.00 60.64           O  
+ATOM    992  N   LEU A 230      15.917 -43.976  14.651  1.00 54.11           N  
+ATOM    993  CA  LEU A 230      17.085 -43.822  13.769  1.00 55.45           C  
+ATOM    994  C   LEU A 230      18.394 -44.052  14.533  1.00 53.90           C  
+ATOM    995  O   LEU A 230      18.394 -44.138  15.767  1.00 57.47           O  
+ATOM    996  CB  LEU A 230      17.088 -42.443  13.122  1.00 58.93           C  
+ATOM    997  CG  LEU A 230      16.100 -42.257  11.966  1.00 61.02           C  
+ATOM    998  CD1 LEU A 230      16.278 -43.269  10.824  1.00 63.23           C  
+ATOM    999  CD2 LEU A 230      14.718 -42.277  12.504  1.00 57.07           C  
+ATOM   1000  N   PRO A 231      19.520 -44.214  13.827  1.00 55.87           N  
+ATOM   1001  CA  PRO A 231      20.771 -44.608  14.511  1.00 53.69           C  
+ATOM   1002  C   PRO A 231      21.513 -43.473  15.192  1.00 52.77           C  
+ATOM   1003  O   PRO A 231      22.326 -43.754  16.080  1.00 57.37           O  
+ATOM   1004  CB  PRO A 231      21.641 -45.201  13.385  1.00 50.12           C  
+ATOM   1005  CG  PRO A 231      20.791 -45.183  12.142  1.00 57.21           C  
+ATOM   1006  CD  PRO A 231      19.693 -44.155  12.370  1.00 59.08           C  
+ATOM   1007  N   GLY A 232      21.285 -42.212  14.812  1.00 54.62           N  
+ATOM   1008  CA  GLY A 232      21.940 -41.113  15.510  1.00 52.68           C  
+ATOM   1009  C   GLY A 232      21.464 -40.942  16.945  1.00 51.44           C  
+ATOM   1010  O   GLY A 232      22.241 -40.529  17.816  1.00 45.04           O  
+ATOM   1011  N   GLY A 233      20.191 -41.265  17.218  1.00 54.25           N  
+ATOM   1012  CA  GLY A 233      19.665 -41.208  18.563  1.00 49.82           C  
+ATOM   1013  C   GLY A 233      18.279 -40.616  18.565  1.00 48.85           C  
+ATOM   1014  O   GLY A 233      17.577 -40.655  17.549  1.00 52.46           O  
+ATOM   1015  N   LEU A 234      17.878 -40.060  19.712  1.00 49.16           N  
+ATOM   1016  CA  LEU A 234      16.528 -39.524  19.799  1.00 49.61           C  
+ATOM   1017  C   LEU A 234      16.466 -38.377  20.796  1.00 48.15           C  
+ATOM   1018  O   LEU A 234      17.383 -38.161  21.602  1.00 50.86           O  
+ATOM   1019  CB  LEU A 234      15.525 -40.612  20.167  1.00 47.70           C  
+ATOM   1020  CG  LEU A 234      15.699 -41.251  21.520  1.00 46.21           C  
+ATOM   1021  CD1 LEU A 234      14.952 -40.397  22.530  1.00 50.68           C  
+ATOM   1022  CD2 LEU A 234      15.123 -42.637  21.470  1.00 45.64           C  
+ATOM   1023  N   VAL A 235      15.359 -37.642  20.717  1.00 47.93           N  
+ATOM   1024  CA  VAL A 235      15.107 -36.463  21.531  1.00 45.81           C  
+ATOM   1025  C   VAL A 235      13.836 -36.672  22.341  1.00 48.78           C  
+ATOM   1026  O   VAL A 235      12.860 -37.271  21.867  1.00 50.30           O  
+ATOM   1027  CB  VAL A 235      15.010 -35.198  20.661  1.00 44.57           C  
+ATOM   1028  CG1 VAL A 235      14.652 -34.015  21.518  1.00 47.08           C  
+ATOM   1029  CG2 VAL A 235      16.362 -34.951  20.020  1.00 48.81           C  
+ATOM   1030  N   ALA A 236      13.856 -36.185  23.577  1.00 50.11           N  
+ATOM   1031  CA  ALA A 236      12.755 -36.396  24.507  1.00 46.58           C  
+ATOM   1032  C   ALA A 236      12.280 -35.046  25.018  1.00 50.23           C  
+ATOM   1033  O   ALA A 236      13.002 -34.375  25.766  1.00 49.82           O  
+ATOM   1034  CB  ALA A 236      13.187 -37.297  25.655  1.00 46.75           C  
+ATOM   1035  N   LEU A 237      11.072 -34.662  24.607  1.00 52.05           N  
+ATOM   1036  CA  LEU A 237      10.420 -33.450  25.078  1.00 49.62           C  
+ATOM   1037  C   LEU A 237       9.659 -33.787  26.347  1.00 52.06           C  
+ATOM   1038  O   LEU A 237       8.776 -34.650  26.335  1.00 54.54           O  
+ATOM   1039  CB  LEU A 237       9.460 -32.904  24.022  1.00 50.42           C  
+ATOM   1040  CG  LEU A 237      10.051 -32.858  22.617  1.00 47.51           C  
+ATOM   1041  CD1 LEU A 237       9.212 -31.979  21.703  1.00 45.38           C  
+ATOM   1042  CD2 LEU A 237      11.490 -32.371  22.699  1.00 47.06           C  
+ATOM   1043  N   THR A 238       9.981 -33.110  27.426  1.00 54.82           N  
+ATOM   1044  CA  THR A 238       9.288 -33.318  28.688  1.00 56.66           C  
+ATOM   1045  C   THR A 238       8.392 -32.111  28.924  1.00 57.39           C  
+ATOM   1046  O   THR A 238       8.867 -31.038  29.301  1.00 61.80           O  
+ATOM   1047  CB  THR A 238      10.277 -33.507  29.825  1.00 60.90           C  
+ATOM   1048  OG1 THR A 238      11.296 -34.431  29.411  1.00 64.31           O  
+ATOM   1049  CG2 THR A 238       9.549 -34.054  31.031  1.00 58.05           C  
+ATOM   1050  N   SER A 239       7.100 -32.291  28.694  1.00 58.51           N  
+ATOM   1051  CA  SER A 239       6.160 -31.183  28.753  1.00 61.91           C  
+ATOM   1052  C   SER A 239       5.987 -30.685  30.187  1.00 63.94           C  
+ATOM   1053  O   SER A 239       6.357 -31.357  31.155  1.00 68.47           O  
+ATOM   1054  CB  SER A 239       4.820 -31.621  28.171  1.00 58.84           C  
+ATOM   1055  OG  SER A 239       4.312 -32.703  28.935  1.00 68.02           O  
+ATOM   1056  N   LYS A 240       5.430 -29.479  30.313  1.00 64.21           N  
+ATOM   1057  CA  LYS A 240       5.184 -28.893  31.627  1.00 68.76           C  
+ATOM   1058  C   LYS A 240       4.037 -29.612  32.326  1.00 71.84           C  
+ATOM   1059  O   LYS A 240       3.050 -30.007  31.696  1.00 72.82           O  
+ATOM   1060  CB  LYS A 240       4.857 -27.407  31.497  1.00 70.32           C  
+ATOM   1061  CG  LYS A 240       6.055 -26.539  31.166  1.00 70.29           C  
+ATOM   1062  CD  LYS A 240       5.628 -25.307  30.387  1.00 70.64           C  
+ATOM   1063  CE  LYS A 240       6.700 -24.244  30.389  1.00 72.09           C  
+ATOM   1064  NZ  LYS A 240       6.192 -23.104  29.578  1.00 73.50           N  
+ATOM   1065  N   LYS A 241       4.160 -29.760  33.636  1.00 72.01           N  
+ATOM   1066  CA  LYS A 241       3.233 -30.541  34.436  1.00 73.88           C  
+ATOM   1067  C   LYS A 241       2.570 -29.678  35.504  1.00 73.93           C  
+ATOM   1068  O   LYS A 241       3.108 -28.635  35.890  1.00 75.77           O  
+ATOM   1069  CB  LYS A 241       3.969 -31.720  35.090  1.00 74.60           C  
+ATOM   1070  CG  LYS A 241       4.290 -32.834  34.104  1.00 71.71           C  
+ATOM   1071  CD  LYS A 241       3.107 -33.092  33.174  1.00 66.44           C  
+ATOM   1072  CE  LYS A 241       3.444 -34.243  32.279  1.00 68.51           C  
+ATOM   1073  NZ  LYS A 241       4.775 -33.976  31.626  1.00 66.28           N  
+ATOM   1074  N   PRO A 242       1.393 -30.069  35.990  1.00 71.50           N  
+ATOM   1075  CA  PRO A 242       0.697 -29.231  36.974  1.00 77.48           C  
+ATOM   1076  C   PRO A 242       1.533 -29.045  38.233  1.00 79.62           C  
+ATOM   1077  O   PRO A 242       2.014 -30.014  38.827  1.00 78.40           O  
+ATOM   1078  CB  PRO A 242      -0.596 -30.007  37.246  1.00 78.10           C  
+ATOM   1079  CG  PRO A 242      -0.825 -30.794  35.980  1.00 75.55           C  
+ATOM   1080  CD  PRO A 242       0.562 -31.195  35.535  1.00 72.98           C  
+ATOM   1081  N   LEU A 243       1.714 -27.777  38.622  1.00 79.78           N  
+ATOM   1082  CA  LEU A 243       2.476 -27.392  39.808  1.00 82.32           C  
+ATOM   1083  C   LEU A 243       1.563 -27.347  41.024  1.00 90.67           C  
+ATOM   1084  O   LEU A 243       0.426 -26.876  40.938  1.00 95.48           O  
+ATOM   1085  CB  LEU A 243       3.107 -26.012  39.621  1.00 81.06           C  
+ATOM   1086  CG  LEU A 243       3.920 -25.779  38.361  1.00 80.04           C  
+ATOM   1087  CD1 LEU A 243       4.483 -24.363  38.329  1.00 82.02           C  
+ATOM   1088  CD2 LEU A 243       5.020 -26.808  38.369  1.00 81.01           C  
+ATOM   1089  N   TYR A 244       2.076 -27.776  42.174  1.00 91.43           N  
+ATOM   1090  CA  TYR A 244       1.231 -27.854  43.360  1.00 94.72           C  
+ATOM   1091  C   TYR A 244       1.251 -26.580  44.208  1.00 98.23           C  
+ATOM   1092  O   TYR A 244       0.764 -26.606  45.341  1.00 93.78           O  
+ATOM   1093  CB  TYR A 244       1.614 -29.088  44.179  1.00 87.68           C  
+ATOM   1094  CG  TYR A 244       1.085 -30.328  43.501  1.00 95.79           C  
+ATOM   1095  CD1 TYR A 244       1.939 -31.189  42.826  1.00 94.96           C  
+ATOM   1096  CD2 TYR A 244      -0.274 -30.618  43.498  1.00 98.87           C  
+ATOM   1097  CE1 TYR A 244       1.457 -32.306  42.177  1.00 92.40           C  
+ATOM   1098  CE2 TYR A 244      -0.765 -31.742  42.854  1.00 97.55           C  
+ATOM   1099  CZ  TYR A 244       0.108 -32.580  42.195  1.00 94.72           C  
+ATOM   1100  OH  TYR A 244      -0.363 -33.699  41.549  1.00 94.54           O  
+ATOM   1101  N   GLU A 245       1.776 -25.469  43.675  1.00102.03           N  
+ATOM   1102  CA  GLU A 245       1.630 -24.135  44.255  1.00 97.61           C  
+ATOM   1103  C   GLU A 245       1.335 -23.142  43.132  1.00 98.75           C  
+ATOM   1104  O   GLU A 245       1.824 -23.296  42.008  1.00 96.97           O  
+ATOM   1105  CB  GLU A 245       2.888 -23.701  45.048  1.00100.27           C  
+ATOM   1106  CG  GLU A 245       4.175 -23.439  44.212  1.00112.14           C  
+ATOM   1107  CD  GLU A 245       5.479 -23.368  45.054  1.00121.33           C  
+ATOM   1108  OE1 GLU A 245       5.549 -22.589  46.041  1.00115.23           O  
+ATOM   1109  OE2 GLU A 245       6.450 -24.082  44.708  1.00124.82           O  
+ATOM   1110  N   ASP A 246       0.532 -22.118  43.433  1.00 94.90           N  
+ATOM   1111  CA  ASP A 246       0.093 -21.205  42.381  1.00 98.35           C  
+ATOM   1112  C   ASP A 246       1.263 -20.561  41.654  1.00 99.34           C  
+ATOM   1113  O   ASP A 246       2.141 -19.944  42.267  1.00 94.22           O  
+ATOM   1114  CB  ASP A 246      -0.806 -20.118  42.946  1.00 97.86           C  
+ATOM   1115  CG  ASP A 246      -2.228 -20.557  43.025  1.00102.53           C  
+ATOM   1116  OD1 ASP A 246      -2.881 -20.698  41.962  1.00101.46           O  
+ATOM   1117  OD2 ASP A 246      -2.685 -20.781  44.157  1.00113.21           O  
+ATOM   1118  N   TYR A 247       1.244 -20.685  40.330  1.00 95.31           N  
+ATOM   1119  CA  TYR A 247       2.156 -19.966  39.453  1.00 97.84           C  
+ATOM   1120  C   TYR A 247       1.330 -19.353  38.332  1.00 98.97           C  
+ATOM   1121  O   TYR A 247       0.789 -20.075  37.492  1.00 96.77           O  
+ATOM   1122  CB  TYR A 247       3.238 -20.884  38.888  1.00 99.28           C  
+ATOM   1123  CG  TYR A 247       4.153 -20.161  37.936  1.00100.03           C  
+ATOM   1124  CD1 TYR A 247       5.030 -19.184  38.400  1.00102.72           C  
+ATOM   1125  CD2 TYR A 247       4.119 -20.428  36.575  1.00 94.16           C  
+ATOM   1126  CE1 TYR A 247       5.862 -18.504  37.538  1.00104.98           C  
+ATOM   1127  CE2 TYR A 247       4.952 -19.756  35.698  1.00 97.50           C  
+ATOM   1128  CZ  TYR A 247       5.820 -18.792  36.186  1.00106.03           C  
+ATOM   1129  OH  TYR A 247       6.651 -18.108  35.326  1.00107.59           O  
+ATOM   1130  N   ARG A 248       1.219 -18.032  38.327  1.00100.11           N  
+ATOM   1131  CA  ARG A 248       0.631 -17.304  37.215  1.00 98.18           C  
+ATOM   1132  C   ARG A 248       1.736 -16.553  36.490  1.00102.08           C  
+ATOM   1133  O   ARG A 248       2.698 -16.092  37.112  1.00107.87           O  
+ATOM   1134  CB  ARG A 248      -0.436 -16.326  37.696  1.00103.49           C  
+ATOM   1135  CG  ARG A 248      -1.710 -16.989  38.170  1.00105.36           C  
+ATOM   1136  CD  ARG A 248      -1.603 -17.447  39.611  1.00108.19           C  
+ATOM   1137  NE  ARG A 248      -2.831 -18.102  40.050  1.00109.72           N  
+ATOM   1138  CZ  ARG A 248      -3.966 -17.456  40.305  1.00117.22           C  
+ATOM   1139  NH1 ARG A 248      -4.031 -16.137  40.167  1.00117.08           N  
+ATOM   1140  NH2 ARG A 248      -5.038 -18.127  40.698  1.00124.25           N  
+ATOM   1141  N   GLN A 249       1.608 -16.452  35.166  1.00100.68           N  
+ATOM   1142  CA  GLN A 249       2.605 -15.730  34.385  1.00102.63           C  
+ATOM   1143  C   GLN A 249       2.051 -15.351  33.019  1.00 99.65           C  
+ATOM   1144  O   GLN A 249       1.375 -16.150  32.367  1.00 94.95           O  
+ATOM   1145  CB  GLN A 249       3.888 -16.545  34.196  1.00102.52           C  
+ATOM   1146  CG  GLN A 249       5.045 -15.721  33.649  1.00105.48           C  
+ATOM   1147  CD  GLN A 249       6.074 -16.561  32.942  1.00107.98           C  
+ATOM   1148  OE1 GLN A 249       5.733 -17.373  32.079  1.00104.89           O  
+ATOM   1149  NE2 GLN A 249       7.344 -16.378  33.301  1.00109.84           N  
+ATOM   1150  N   ILE A 250       2.379 -14.137  32.587  1.00101.54           N  
+ATOM   1151  CA  ILE A 250       2.082 -13.640  31.253  1.00 95.59           C  
+ATOM   1152  C   ILE A 250       3.407 -13.341  30.579  1.00 96.13           C  
+ATOM   1153  O   ILE A 250       4.410 -13.075  31.249  1.00102.28           O  
+ATOM   1154  CB  ILE A 250       1.213 -12.372  31.311  1.00 97.14           C  
+ATOM   1155  CG1 ILE A 250      -0.125 -12.694  31.970  1.00 96.51           C  
+ATOM   1156  CG2 ILE A 250       1.041 -11.795  29.907  1.00 99.21           C  
+ATOM   1157  CD1 ILE A 250      -0.751 -11.501  32.679  1.00100.40           C  
+ATOM   1158  N   THR A 251       3.417 -13.376  29.253  1.00 93.45           N  
+ATOM   1159  CA  THR A 251       4.601 -12.927  28.536  1.00 98.35           C  
+ATOM   1160  C   THR A 251       4.200 -12.366  27.189  1.00100.29           C  
+ATOM   1161  O   THR A 251       3.394 -12.969  26.477  1.00100.32           O  
+ATOM   1162  CB  THR A 251       5.625 -14.049  28.337  1.00100.47           C  
+ATOM   1163  OG1 THR A 251       6.193 -14.410  29.604  1.00107.35           O  
+ATOM   1164  CG2 THR A 251       6.731 -13.583  27.405  1.00100.08           C  
+ATOM   1165  N   GLY A 252       4.757 -11.209  26.862  1.00102.52           N  
+ATOM   1166  CA  GLY A 252       4.699 -10.658  25.520  1.00 98.77           C  
+ATOM   1167  C   GLY A 252       6.098 -10.695  24.930  1.00 99.56           C  
+ATOM   1168  O   GLY A 252       7.084 -10.505  25.650  1.00103.98           O  
+ATOM   1169  N   SER A 253       6.179 -10.973  23.634  1.00 96.19           N  
+ATOM   1170  CA  SER A 253       7.451 -10.930  22.929  1.00 99.21           C  
+ATOM   1171  C   SER A 253       7.245 -10.250  21.588  1.00100.04           C  
+ATOM   1172  O   SER A 253       6.167 -10.333  20.996  1.00100.79           O  
+ATOM   1173  CB  SER A 253       8.057 -12.324  22.735  1.00 98.51           C  
+ATOM   1174  OG  SER A 253       8.502 -12.844  23.975  1.00 99.55           O  
+ATOM   1175  N   ILE A 254       8.290  -9.570  21.116  1.00 98.83           N  
+ATOM   1176  CA  ILE A 254       8.215  -8.807  19.877  1.00 98.30           C  
+ATOM   1177  C   ILE A 254       9.612  -8.726  19.272  1.00 98.96           C  
+ATOM   1178  O   ILE A 254      10.615  -8.683  19.991  1.00 97.87           O  
+ATOM   1179  CB  ILE A 254       7.629  -7.401  20.147  1.00104.83           C  
+ATOM   1180  CG1 ILE A 254       6.883  -6.860  18.924  1.00107.69           C  
+ATOM   1181  CG2 ILE A 254       8.719  -6.456  20.589  1.00106.67           C  
+ATOM   1182  CD1 ILE A 254       5.567  -7.546  18.642  1.00112.82           C  
+ATOM   1183  N   GLY A 255       9.678  -8.696  17.943  1.00102.89           N  
+ATOM   1184  CA  GLY A 255      10.971  -8.602  17.282  1.00103.88           C  
+ATOM   1185  C   GLY A 255      10.861  -8.346  15.795  1.00 99.59           C  
+ATOM   1186  O   GLY A 255       9.771  -8.125  15.262  1.00 98.70           O  
+ATOM   1187  N   ASN A 256      12.014  -8.399  15.128  1.00101.20           N  
+ATOM   1188  CA  ASN A 256      12.081  -8.165  13.694  1.00 96.33           C  
+ATOM   1189  C   ASN A 256      11.295  -9.220  12.914  1.00 97.92           C  
+ATOM   1190  O   ASN A 256      10.767 -10.193  13.462  1.00 98.21           O  
+ATOM   1191  CB  ASN A 256      13.533  -8.140  13.219  1.00 92.86           C  
+ATOM   1192  CG  ASN A 256      14.291  -9.376  13.633  1.00 95.83           C  
+ATOM   1193  OD1 ASN A 256      13.743 -10.261  14.300  1.00 99.35           O  
+ATOM   1194  ND2 ASN A 256      15.522  -9.490  13.167  1.00 96.33           N  
+ATOM   1195  N   MET A 257      11.202  -8.988  11.606  1.00 97.22           N  
+ATOM   1196  CA  MET A 257      10.347  -9.773  10.722  1.00 99.19           C  
+ATOM   1197  C   MET A 257       8.923  -9.888  11.274  1.00 99.12           C  
+ATOM   1198  O   MET A 257       8.223 -10.875  11.029  1.00102.65           O  
+ATOM   1199  CB  MET A 257      10.965 -11.144  10.444  1.00 96.50           C  
+ATOM   1200  CG  MET A 257      12.405 -11.012   9.987  1.00 97.42           C  
+ATOM   1201  SD  MET A 257      13.221 -12.590   9.807  1.00101.74           S  
+ATOM   1202  CE  MET A 257      13.378 -12.997  11.546  1.00 95.21           C  
+ATOM   1203  N   GLY A 258       8.466  -8.853  11.986  1.00 96.45           N  
+ATOM   1204  CA  GLY A 258       7.093  -8.770  12.442  1.00 96.02           C  
+ATOM   1205  C   GLY A 258       6.710  -9.890  13.384  1.00 97.95           C  
+ATOM   1206  O   GLY A 258       5.614 -10.452  13.285  1.00 97.75           O  
+ATOM   1207  N   GLN A 259       7.609 -10.207  14.315  1.00 99.66           N  
+ATOM   1208  CA  GLN A 259       7.442 -11.330  15.230  1.00 97.88           C  
+ATOM   1209  C   GLN A 259       6.581 -10.901  16.413  1.00100.68           C  
+ATOM   1210  O   GLN A 259       7.007 -10.083  17.237  1.00103.50           O  
+ATOM   1211  CB  GLN A 259       8.814 -11.818  15.682  1.00 98.73           C  
+ATOM   1212  CG  GLN A 259       9.451 -12.859  14.762  1.00 98.69           C  
+ATOM   1213  CD  GLN A 259      10.863 -13.231  15.192  1.00 97.85           C  
+ATOM   1214  OE1 GLN A 259      11.757 -12.381  15.238  1.00 95.83           O  
+ATOM   1215  NE2 GLN A 259      11.057 -14.495  15.550  1.00 92.84           N  
+ATOM   1216  N   LYS A 260       5.368 -11.451  16.499  1.00100.20           N  
+ATOM   1217  CA  LYS A 260       4.458 -11.177  17.605  1.00101.36           C  
+ATOM   1218  C   LYS A 260       4.262 -12.456  18.396  1.00 98.72           C  
+ATOM   1219  O   LYS A 260       4.065 -13.538  17.819  1.00 96.59           O  
+ATOM   1220  CB  LYS A 260       3.090 -10.631  17.139  1.00105.44           C  
+ATOM   1221  CG  LYS A 260       2.013 -10.504  18.245  1.00104.00           C  
+ATOM   1222  CD  LYS A 260       2.150  -9.190  19.017  1.00106.33           C  
+ATOM   1223  CE  LYS A 260       1.303  -9.175  20.277  1.00106.69           C  
+ATOM   1224  NZ  LYS A 260      -0.046  -8.648  19.978  1.00104.05           N  
+ATOM   1225  N   GLU A 261       4.365 -12.329  19.714  1.00 99.95           N  
+ATOM   1226  CA  GLU A 261       4.221 -13.475  20.591  1.00 97.36           C  
+ATOM   1227  C   GLU A 261       3.481 -13.066  21.851  1.00 95.89           C  
+ATOM   1228  O   GLU A 261       3.515 -11.912  22.275  1.00 99.29           O  
+ATOM   1229  CB  GLU A 261       5.570 -14.106  20.920  1.00 96.31           C  
+ATOM   1230  CG  GLU A 261       6.148 -14.882  19.739  1.00 95.80           C  
+ATOM   1231  CD  GLU A 261       7.661 -14.789  19.659  1.00 97.99           C  
+ATOM   1232  OE1 GLU A 261       8.206 -13.765  20.129  1.00103.20           O  
+ATOM   1233  OE2 GLU A 261       8.301 -15.731  19.135  1.00 90.51           O  
+ATOM   1234  N   MET A 262       2.716 -14.024  22.359  1.00 94.55           N  
+ATOM   1235  CA  MET A 262       1.538 -13.755  23.178  1.00 98.68           C  
+ATOM   1236  C   MET A 262       1.156 -15.003  23.968  1.00 96.95           C  
+ATOM   1237  O   MET A 262       0.344 -15.805  23.501  1.00 95.52           O  
+ATOM   1238  CB  MET A 262       0.389 -13.278  22.315  1.00103.08           C  
+ATOM   1239  CG  MET A 262      -0.928 -13.157  23.065  1.00108.05           C  
+ATOM   1240  SD  MET A 262      -1.099 -12.168  24.544  1.00120.60           S  
+ATOM   1241  CE  MET A 262      -2.434 -13.064  25.351  1.00110.97           C  
+ATOM   1242  N   GLY A 263       1.603 -15.083  25.218  1.00 96.63           N  
+ATOM   1243  CA  GLY A 263       1.425 -16.305  25.974  1.00 91.09           C  
+ATOM   1244  C   GLY A 263       1.206 -16.110  27.462  1.00 90.80           C  
+ATOM   1245  O   GLY A 263       1.430 -15.033  28.028  1.00 95.31           O  
+ATOM   1246  N   PHE A 264       0.796 -17.207  28.101  1.00 86.19           N  
+ATOM   1247  CA  PHE A 264       0.509 -17.235  29.530  1.00 88.49           C  
+ATOM   1248  C   PHE A 264       0.622 -18.664  30.047  1.00 87.23           C  
+ATOM   1249  O   PHE A 264       0.242 -19.610  29.353  1.00 83.85           O  
+ATOM   1250  CB  PHE A 264      -0.897 -16.736  29.799  1.00 89.50           C  
+ATOM   1251  CG  PHE A 264      -1.928 -17.750  29.464  1.00 88.08           C  
+ATOM   1252  CD1 PHE A 264      -2.427 -18.593  30.442  1.00 92.03           C  
+ATOM   1253  CD2 PHE A 264      -2.355 -17.911  28.161  1.00 88.51           C  
+ATOM   1254  CE1 PHE A 264      -3.370 -19.561  30.132  1.00 87.85           C  
+ATOM   1255  CE2 PHE A 264      -3.300 -18.871  27.845  1.00 87.14           C  
+ATOM   1256  CZ  PHE A 264      -3.808 -19.697  28.836  1.00 85.78           C  
+ATOM   1257  N   ASP A 265       1.094 -18.809  31.289  1.00 91.38           N  
+ATOM   1258  CA  ASP A 265       1.245 -20.110  31.943  1.00 88.62           C  
+ATOM   1259  C   ASP A 265       0.614 -20.015  33.325  1.00 90.15           C  
+ATOM   1260  O   ASP A 265       1.064 -19.224  34.163  1.00 94.56           O  
+ATOM   1261  CB  ASP A 265       2.731 -20.515  32.036  1.00 86.46           C  
+ATOM   1262  CG  ASP A 265       2.948 -21.960  32.550  1.00 82.91           C  
+ATOM   1263  OD1 ASP A 265       4.121 -22.344  32.798  1.00 81.24           O  
+ATOM   1264  OD2 ASP A 265       1.963 -22.719  32.695  1.00 81.43           O  
+ATOM   1265  N   PHE A 266      -0.423 -20.814  33.567  1.00 86.99           N  
+ATOM   1266  CA  PHE A 266      -1.162 -20.765  34.825  1.00 90.98           C  
+ATOM   1267  C   PHE A 266      -1.170 -22.159  35.434  1.00 88.31           C  
+ATOM   1268  O   PHE A 266      -1.433 -23.144  34.734  1.00 84.88           O  
+ATOM   1269  CB  PHE A 266      -2.592 -20.245  34.609  1.00 92.32           C  
+ATOM   1270  CG  PHE A 266      -2.685 -18.735  34.484  1.00 98.16           C  
+ATOM   1271  CD1 PHE A 266      -3.722 -18.028  35.080  1.00104.54           C  
+ATOM   1272  CD2 PHE A 266      -1.723 -18.026  33.773  1.00 99.66           C  
+ATOM   1273  CE1 PHE A 266      -3.801 -16.649  34.953  1.00110.16           C  
+ATOM   1274  CE2 PHE A 266      -1.790 -16.650  33.651  1.00101.09           C  
+ATOM   1275  CZ  PHE A 266      -2.828 -15.962  34.238  1.00108.47           C  
+ATOM   1276  N   SER A 267      -0.849 -22.248  36.721  1.00 90.42           N  
+ATOM   1277  CA  SER A 267      -0.831 -23.528  37.410  1.00 88.78           C  
+ATOM   1278  C   SER A 267      -1.055 -23.307  38.897  1.00 92.06           C  
+ATOM   1279  O   SER A 267      -0.570 -22.327  39.476  1.00 95.52           O  
+ATOM   1280  CB  SER A 267       0.495 -24.273  37.179  1.00 91.01           C  
+ATOM   1281  OG  SER A 267       0.436 -25.622  37.630  1.00 87.24           O  
+ATOM   1282  N   GLY A 268      -1.794 -24.226  39.504  1.00 90.58           N  
+ATOM   1283  CA  GLY A 268      -1.906 -24.280  40.936  1.00 94.69           C  
+ATOM   1284  C   GLY A 268      -2.774 -25.435  41.386  1.00 96.14           C  
+ATOM   1285  O   GLY A 268      -3.445 -26.098  40.588  1.00 92.35           O  
+ATOM   1286  N   PRO A 269      -2.766 -25.704  42.685  1.00 97.91           N  
+ATOM   1287  CA  PRO A 269      -3.693 -26.694  43.241  1.00 96.12           C  
+ATOM   1288  C   PRO A 269      -5.130 -26.203  43.199  1.00 97.77           C  
+ATOM   1289  O   PRO A 269      -5.406 -25.005  43.108  1.00 99.25           O  
+ATOM   1290  CB  PRO A 269      -3.209 -26.864  44.678  1.00 96.97           C  
+ATOM   1291  CG  PRO A 269      -2.449 -25.591  44.972  1.00 98.68           C  
+ATOM   1292  CD  PRO A 269      -1.841 -25.156  43.690  1.00 94.15           C  
+ATOM   1293  N   LEU A 270      -6.059 -27.162  43.261  1.00 98.54           N  
+ATOM   1294  CA  LEU A 270      -7.483 -26.862  43.237  1.00 97.86           C  
+ATOM   1295  C   LEU A 270      -8.234 -27.340  44.470  1.00107.76           C  
+ATOM   1296  O   LEU A 270      -9.376 -26.907  44.681  1.00110.24           O  
+ATOM   1297  CB  LEU A 270      -8.154 -27.476  41.996  1.00 92.39           C  
+ATOM   1298  CG  LEU A 270      -7.806 -26.914  40.621  1.00 91.40           C  
+ATOM   1299  CD1 LEU A 270      -8.187 -27.932  39.579  1.00 84.72           C  
+ATOM   1300  CD2 LEU A 270      -8.508 -25.592  40.366  1.00 89.81           C  
+ATOM   1301  N   ASP A 271      -7.640 -28.205  45.289  1.00108.06           N  
+ATOM   1302  CA  ASP A 271      -8.336 -28.778  46.430  1.00114.87           C  
+ATOM   1303  C   ASP A 271      -7.646 -28.368  47.731  1.00120.59           C  
+ATOM   1304  O   ASP A 271      -6.541 -27.818  47.732  1.00117.49           O  
+ATOM   1305  CB  ASP A 271      -8.417 -30.303  46.302  1.00112.47           C  
+ATOM   1306  CG  ASP A 271      -9.391 -30.919  47.294  1.00123.36           C  
+ATOM   1307  OD1 ASP A 271     -10.619 -30.901  47.018  1.00117.91           O  
+ATOM   1308  OD2 ASP A 271      -8.929 -31.420  48.347  1.00128.65           O  
+ATOM   1309  N   GLU A 272      -8.325 -28.665  48.849  1.00121.87           N  
+ATOM   1310  CA  GLU A 272      -7.825 -28.290  50.170  1.00122.26           C  
+ATOM   1311  C   GLU A 272      -6.545 -29.036  50.497  1.00121.29           C  
+ATOM   1312  O   GLU A 272      -5.569 -28.430  50.943  1.00119.14           O  
+ATOM   1313  CB  GLU A 272      -8.885 -28.578  51.240  1.00127.34           C  
+ATOM   1314  CG  GLU A 272     -10.233 -27.899  50.990  1.00130.61           C  
+ATOM   1315  CD  GLU A 272     -11.119 -28.704  50.028  1.00130.85           C  
+ATOM   1316  OE1 GLU A 272     -10.779 -29.876  49.751  1.00129.57           O  
+ATOM   1317  OE2 GLU A 272     -12.141 -28.169  49.532  1.00131.72           O  
+ATOM   1318  N   GLU A 273      -6.519 -30.344  50.262  1.00120.98           N  
+ATOM   1319  CA  GLU A 273      -5.327 -31.135  50.524  1.00117.89           C  
+ATOM   1320  C   GLU A 273      -4.349 -31.165  49.359  1.00117.07           C  
+ATOM   1321  O   GLU A 273      -3.493 -32.047  49.315  1.00117.70           O  
+ATOM   1322  CB  GLU A 273      -5.687 -32.560  50.941  1.00118.25           C  
+ATOM   1323  CG  GLU A 273      -6.282 -32.623  52.309  1.00127.00           C  
+ATOM   1324  CD  GLU A 273      -5.294 -32.125  53.340  1.00131.58           C  
+ATOM   1325  OE1 GLU A 273      -4.077 -32.296  53.105  1.00137.08           O  
+ATOM   1326  OE2 GLU A 273      -5.724 -31.540  54.363  1.00135.05           O  
+ATOM   1327  N   LYS A 274      -4.437 -30.236  48.416  1.00117.06           N  
+ATOM   1328  CA  LYS A 274      -3.422 -30.114  47.374  1.00108.27           C  
+ATOM   1329  C   LYS A 274      -3.334 -31.359  46.502  1.00108.15           C  
+ATOM   1330  O   LYS A 274      -2.417 -31.464  45.677  1.00106.39           O  
+ATOM   1331  CB  LYS A 274      -2.026 -29.850  47.960  1.00100.15           C  
+ATOM   1332  CG  LYS A 274      -1.847 -28.527  48.689  1.00106.65           C  
+ATOM   1333  CD  LYS A 274      -2.582 -28.548  50.037  1.00115.69           C  
+ATOM   1334  CE  LYS A 274      -2.541 -27.195  50.763  1.00120.06           C  
+ATOM   1335  NZ  LYS A 274      -3.477 -27.152  51.927  1.00115.99           N  
+ATOM   1336  N   ARG A 275      -4.235 -32.331  46.674  1.00104.79           N  
+ATOM   1337  CA  ARG A 275      -4.107 -33.600  45.962  1.00 97.32           C  
+ATOM   1338  C   ARG A 275      -4.569 -33.523  44.516  1.00 89.24           C  
+ATOM   1339  O   ARG A 275      -4.472 -34.522  43.796  1.00 83.83           O  
+ATOM   1340  CB  ARG A 275      -4.869 -34.697  46.710  1.00100.83           C  
+ATOM   1341  CG  ARG A 275      -3.973 -35.528  47.606  1.00101.45           C  
+ATOM   1342  CD  ARG A 275      -4.727 -36.563  48.438  1.00101.64           C  
+ATOM   1343  NE  ARG A 275      -3.796 -37.552  48.980  1.00106.98           N  
+ATOM   1344  CZ  ARG A 275      -4.026 -38.318  50.046  1.00110.00           C  
+ATOM   1345  NH1 ARG A 275      -5.167 -38.214  50.713  1.00113.95           N  
+ATOM   1346  NH2 ARG A 275      -3.099 -39.183  50.458  1.00106.57           N  
+ATOM   1347  N   ILE A 276      -5.035 -32.356  44.074  1.00 91.22           N  
+ATOM   1348  CA  ILE A 276      -5.491 -32.143  42.704  1.00 89.44           C  
+ATOM   1349  C   ILE A 276      -4.848 -30.867  42.191  1.00 90.46           C  
+ATOM   1350  O   ILE A 276      -4.973 -29.811  42.821  1.00 91.73           O  
+ATOM   1351  CB  ILE A 276      -7.016 -32.005  42.590  1.00 90.42           C  
+ATOM   1352  CG1 ILE A 276      -7.708 -33.321  42.922  1.00 86.30           C  
+ATOM   1353  CG2 ILE A 276      -7.355 -31.572  41.172  1.00 85.24           C  
+ATOM   1354  CD1 ILE A 276      -9.089 -33.154  43.484  1.00 89.61           C  
+ATOM   1355  N   ALA A 277      -4.194 -30.943  41.045  1.00 87.81           N  
+ATOM   1356  CA  ALA A 277      -3.512 -29.780  40.515  1.00 85.81           C  
+ATOM   1357  C   ALA A 277      -3.766 -29.674  39.026  1.00 81.20           C  
+ATOM   1358  O   ALA A 277      -3.926 -30.683  38.334  1.00 81.93           O  
+ATOM   1359  CB  ALA A 277      -2.011 -29.844  40.799  1.00 84.83           C  
+ATOM   1360  N   TYR A 278      -3.787 -28.437  38.542  1.00 81.67           N  
+ATOM   1361  CA  TYR A 278      -3.993 -28.127  37.136  1.00 78.60           C  
+ATOM   1362  C   TYR A 278      -2.762 -27.423  36.587  1.00 80.03           C  
+ATOM   1363  O   TYR A 278      -1.809 -27.128  37.310  1.00 85.08           O  
+ATOM   1364  CB  TYR A 278      -5.241 -27.250  36.937  1.00 81.67           C  
+ATOM   1365  CG  TYR A 278      -5.060 -25.766  37.239  1.00 86.31           C  
+ATOM   1366  CD1 TYR A 278      -5.158 -25.280  38.535  1.00 93.04           C  
+ATOM   1367  CD2 TYR A 278      -4.830 -24.849  36.219  1.00 83.50           C  
+ATOM   1368  CE1 TYR A 278      -4.999 -23.926  38.811  1.00 94.87           C  
+ATOM   1369  CE2 TYR A 278      -4.677 -23.490  36.487  1.00 81.86           C  
+ATOM   1370  CZ  TYR A 278      -4.761 -23.042  37.781  1.00 90.21           C  
+ATOM   1371  OH  TYR A 278      -4.608 -21.706  38.063  1.00102.01           O  
+ATOM   1372  N   ARG A 279      -2.779 -27.187  35.278  1.00 78.55           N  
+ATOM   1373  CA  ARG A 279      -1.816 -26.310  34.616  1.00 78.69           C  
+ATOM   1374  C   ARG A 279      -2.333 -25.995  33.217  1.00 75.00           C  
+ATOM   1375  O   ARG A 279      -2.623 -26.920  32.452  1.00 77.10           O  
+ATOM   1376  CB  ARG A 279      -0.426 -26.950  34.549  1.00 79.79           C  
+ATOM   1377  CG  ARG A 279       0.634 -26.079  33.864  1.00 77.17           C  
+ATOM   1378  CD  ARG A 279       2.044 -26.421  34.355  1.00 77.60           C  
+ATOM   1379  NE  ARG A 279       2.994 -25.347  34.087  1.00 77.37           N  
+ATOM   1380  CZ  ARG A 279       4.247 -25.325  34.530  1.00 76.76           C  
+ATOM   1381  NH1 ARG A 279       4.725 -26.321  35.265  1.00 74.92           N  
+ATOM   1382  NH2 ARG A 279       5.028 -24.298  34.238  1.00 79.03           N  
+ATOM   1383  N   LEU A 280      -2.479 -24.710  32.868  1.00 76.46           N  
+ATOM   1384  CA  LEU A 280      -3.011 -24.308  31.565  1.00 72.40           C  
+ATOM   1385  C   LEU A 280      -2.107 -23.307  30.865  1.00 75.87           C  
+ATOM   1386  O   LEU A 280      -1.648 -22.334  31.473  1.00 80.68           O  
+ATOM   1387  CB  LEU A 280      -4.397 -23.709  31.696  1.00 74.44           C  
+ATOM   1388  CG  LEU A 280      -5.250 -23.888  30.446  1.00 76.69           C  
+ATOM   1389  CD1 LEU A 280      -5.341 -25.358  30.063  1.00 73.75           C  
+ATOM   1390  CD2 LEU A 280      -6.639 -23.324  30.735  1.00 74.25           C  
+ATOM   1391  N   ILE A 281      -1.907 -23.524  29.567  1.00 74.84           N  
+ATOM   1392  CA  ILE A 281      -0.858 -22.843  28.816  1.00 78.31           C  
+ATOM   1393  C   ILE A 281      -1.299 -22.604  27.376  1.00 77.81           C  
+ATOM   1394  O   ILE A 281      -1.490 -23.560  26.611  1.00 76.55           O  
+ATOM   1395  CB  ILE A 281       0.450 -23.665  28.854  1.00 70.17           C  
+ATOM   1396  CG1 ILE A 281       0.963 -23.806  30.274  1.00 73.61           C  
+ATOM   1397  CG2 ILE A 281       1.524 -23.021  28.046  1.00 72.16           C  
+ATOM   1398  CD1 ILE A 281       2.127 -24.742  30.387  1.00 79.11           C  
+ATOM   1399  N   GLY A 282      -1.415 -21.329  26.983  1.00 76.84           N  
+ATOM   1400  CA  GLY A 282      -1.724 -20.988  25.606  1.00 76.45           C  
+ATOM   1401  C   GLY A 282      -0.792 -19.904  25.095  1.00 78.97           C  
+ATOM   1402  O   GLY A 282      -0.206 -19.141  25.873  1.00 81.88           O  
+ATOM   1403  N   LEU A 283      -0.654 -19.845  23.766  1.00 76.73           N  
+ATOM   1404  CA  LEU A 283       0.169 -18.792  23.187  1.00 79.87           C  
+ATOM   1405  C   LEU A 283      -0.318 -18.492  21.777  1.00 80.52           C  
+ATOM   1406  O   LEU A 283      -0.857 -19.370  21.094  1.00 77.46           O  
+ATOM   1407  CB  LEU A 283       1.641 -19.201  23.155  1.00 79.38           C  
+ATOM   1408  CG  LEU A 283       1.955 -20.313  22.159  1.00 74.78           C  
+ATOM   1409  CD1 LEU A 283       2.319 -19.679  20.811  1.00 78.97           C  
+ATOM   1410  CD2 LEU A 283       3.035 -21.263  22.648  1.00 74.72           C  
+ATOM   1411  N   GLY A 284      -0.105 -17.255  21.345  1.00 85.58           N  
+ATOM   1412  CA  GLY A 284      -0.322 -16.855  19.960  1.00 81.69           C  
+ATOM   1413  C   GLY A 284       0.959 -16.324  19.376  1.00 83.56           C  
+ATOM   1414  O   GLY A 284       1.692 -15.573  20.030  1.00 89.52           O  
+ATOM   1415  N   LYS A 285       1.254 -16.717  18.136  1.00 81.85           N  
+ATOM   1416  CA  LYS A 285       2.500 -16.352  17.485  1.00 84.99           C  
+ATOM   1417  C   LYS A 285       2.263 -15.967  16.035  1.00 86.29           C  
+ATOM   1418  O   LYS A 285       1.511 -16.637  15.322  1.00 88.13           O  
+ATOM   1419  CB  LYS A 285       3.500 -17.497  17.508  1.00 85.99           C  
+ATOM   1420  CG  LYS A 285       4.100 -17.770  18.851  1.00 85.54           C  
+ATOM   1421  CD  LYS A 285       5.342 -18.627  18.684  1.00 81.58           C  
+ATOM   1422  CE  LYS A 285       6.040 -18.262  17.372  1.00 91.17           C  
+ATOM   1423  NZ  LYS A 285       6.652 -16.888  17.329  1.00 96.04           N  
+ATOM   1424  N   GLY A 286       2.948 -14.912  15.603  1.00 86.61           N  
+ATOM   1425  CA  GLY A 286       2.947 -14.519  14.211  1.00 95.26           C  
+ATOM   1426  C   GLY A 286       4.359 -14.143  13.808  1.00 91.05           C  
+ATOM   1427  O   GLY A 286       5.233 -13.968  14.656  1.00 89.27           O  
+ATOM   1428  N   SER A 287       4.578 -14.066  12.500  1.00 92.18           N  
+ATOM   1429  CA  SER A 287       5.903 -13.704  12.017  1.00 93.82           C  
+ATOM   1430  C   SER A 287       5.889 -13.617  10.501  1.00 97.58           C  
+ATOM   1431  O   SER A 287       5.258 -14.443   9.833  1.00 99.36           O  
+ATOM   1432  CB  SER A 287       6.957 -14.729  12.459  1.00 92.51           C  
+ATOM   1433  OG  SER A 287       8.281 -14.250  12.269  1.00 93.20           O  
+ATOM   1434  N   ASP A 288       6.573 -12.608   9.969  1.00 99.25           N  
+ATOM   1435  CA  ASP A 288       7.051 -12.713   8.606  1.00 97.94           C  
+ATOM   1436  C   ASP A 288       8.437 -13.336   8.705  1.00 98.38           C  
+ATOM   1437  O   ASP A 288       9.077 -13.300   9.756  1.00 99.30           O  
+ATOM   1438  CB  ASP A 288       7.148 -11.348   7.935  1.00 97.21           C  
+ATOM   1439  CG  ASP A 288       5.868 -10.536   8.073  1.00102.90           C  
+ATOM   1440  OD1 ASP A 288       4.780 -11.122   8.368  1.00104.00           O  
+ATOM   1441  OD2 ASP A 288       5.945  -9.321   7.808  1.00110.32           O  
+ATOM   1442  N   THR A 289       8.914 -13.921   7.630  1.00 96.68           N  
+ATOM   1443  CA  THR A 289      10.262 -14.443   7.744  1.00 94.92           C  
+ATOM   1444  C   THR A 289      11.231 -13.440   7.149  1.00 94.93           C  
+ATOM   1445  O   THR A 289      10.852 -12.355   6.699  1.00 95.65           O  
+ATOM   1446  CB  THR A 289      10.399 -15.797   7.056  1.00 92.83           C  
+ATOM   1447  OG1 THR A 289      10.226 -15.617   5.645  1.00 97.52           O  
+ATOM   1448  CG2 THR A 289       9.354 -16.760   7.600  1.00 89.34           C  
+ATOM   1449  N   GLN A 290      12.504 -13.814   7.156  1.00 93.16           N  
+ATOM   1450  CA  GLN A 290      13.409 -13.131   6.259  1.00 95.61           C  
+ATOM   1451  C   GLN A 290      12.968 -13.312   4.814  1.00 95.87           C  
+ATOM   1452  O   GLN A 290      13.379 -12.535   3.948  1.00 99.37           O  
+ATOM   1453  CB  GLN A 290      14.823 -13.642   6.469  1.00 96.90           C  
+ATOM   1454  CG  GLN A 290      15.028 -15.065   6.055  1.00 92.50           C  
+ATOM   1455  CD  GLN A 290      16.386 -15.556   6.471  1.00 93.04           C  
+ATOM   1456  OE1 GLN A 290      16.741 -15.492   7.647  1.00 93.33           O  
+ATOM   1457  NE2 GLN A 290      17.179 -16.003   5.502  1.00 92.44           N  
+ATOM   1458  N   PHE A 291      12.139 -14.319   4.538  1.00 93.95           N  
+ATOM   1459  CA  PHE A 291      11.643 -14.564   3.188  1.00 97.29           C  
+ATOM   1460  C   PHE A 291      10.433 -13.686   2.882  1.00 98.37           C  
+ATOM   1461  O   PHE A 291       9.552 -13.501   3.729  1.00 96.23           O  
+ATOM   1462  CB  PHE A 291      11.276 -16.043   3.011  1.00 92.72           C  
+ATOM   1463  CG  PHE A 291      12.460 -16.960   3.032  1.00 88.44           C  
+ATOM   1464  CD1 PHE A 291      12.941 -17.451   4.219  1.00 88.54           C  
+ATOM   1465  CD2 PHE A 291      13.101 -17.315   1.863  1.00 90.05           C  
+ATOM   1466  CE1 PHE A 291      14.035 -18.278   4.237  1.00 90.61           C  
+ATOM   1467  CE2 PHE A 291      14.197 -18.145   1.876  1.00 86.87           C  
+ATOM   1468  CZ  PHE A 291      14.664 -18.625   3.061  1.00 87.35           C  
+ATOM   1469  N   ASP A 292      10.391 -13.162   1.654  1.00100.18           N  
+ATOM   1470  CA  ASP A 292       9.303 -12.284   1.235  1.00101.39           C  
+ATOM   1471  C   ASP A 292       7.996 -13.041   1.059  1.00100.49           C  
+ATOM   1472  O   ASP A 292       7.970 -14.165   0.555  1.00101.31           O  
+ATOM   1473  CB  ASP A 292       9.638 -11.592  -0.080  1.00 99.49           C  
+ATOM   1474  CG  ASP A 292      10.848 -10.717   0.022  1.00101.83           C  
+ATOM   1475  OD1 ASP A 292      11.281 -10.427   1.157  1.00104.53           O  
+ATOM   1476  OD2 ASP A 292      11.352 -10.300  -1.035  1.00102.34           O  
+ATOM   1477  N   HIS A 293       6.901 -12.394   1.450  1.00 98.88           N  
+ATOM   1478  CA  HIS A 293       5.543 -12.842   1.183  1.00102.65           C  
+ATOM   1479  C   HIS A 293       5.110 -14.034   2.012  1.00101.37           C  
+ATOM   1480  O   HIS A 293       4.058 -14.613   1.716  1.00103.87           O  
+ATOM   1481  CB  HIS A 293       5.337 -13.223  -0.282  1.00107.14           C  
+ATOM   1482  CG  HIS A 293       5.445 -12.074  -1.222  1.00108.69           C  
+ATOM   1483  ND1 HIS A 293       6.631 -11.412  -1.449  1.00112.85           N  
+ATOM   1484  CD2 HIS A 293       4.516 -11.465  -1.993  1.00102.97           C  
+ATOM   1485  CE1 HIS A 293       6.428 -10.445  -2.325  1.00107.69           C  
+ATOM   1486  NE2 HIS A 293       5.154 -10.456  -2.669  1.00105.74           N  
+ATOM   1487  N   VAL A 294       5.874 -14.447   3.019  1.00 99.83           N  
+ATOM   1488  CA  VAL A 294       5.488 -15.612   3.808  1.00 99.29           C  
+ATOM   1489  C   VAL A 294       5.097 -15.115   5.188  1.00 97.11           C  
+ATOM   1490  O   VAL A 294       5.609 -14.101   5.682  1.00 97.61           O  
+ATOM   1491  CB  VAL A 294       6.580 -16.696   3.974  1.00 95.59           C  
+ATOM   1492  CG1 VAL A 294       7.081 -17.230   2.632  1.00 95.59           C  
+ATOM   1493  CG2 VAL A 294       7.703 -16.206   4.864  1.00 94.11           C  
+ATOM   1494  N   LYS A 295       4.197 -15.854   5.824  1.00 94.63           N  
+ATOM   1495  CA  LYS A 295       3.767 -15.578   7.188  1.00 93.66           C  
+ATOM   1496  C   LYS A 295       3.891 -16.861   7.993  1.00 89.08           C  
+ATOM   1497  O   LYS A 295       3.911 -17.964   7.440  1.00 89.39           O  
+ATOM   1498  CB  LYS A 295       2.303 -15.067   7.266  1.00 94.88           C  
+ATOM   1499  CG  LYS A 295       2.058 -13.572   6.945  1.00 95.79           C  
+ATOM   1500  CD  LYS A 295       2.393 -12.585   8.083  1.00100.59           C  
+ATOM   1501  CE  LYS A 295       1.502 -12.724   9.334  1.00101.31           C  
+ATOM   1502  NZ  LYS A 295       2.078 -12.072  10.578  1.00 96.94           N  
+ATOM   1503  N   GLU A 296       4.003 -16.700   9.307  1.00 87.73           N  
+ATOM   1504  CA  GLU A 296       3.954 -17.815  10.242  1.00 84.93           C  
+ATOM   1505  C   GLU A 296       3.006 -17.422  11.362  1.00 84.31           C  
+ATOM   1506  O   GLU A 296       3.248 -16.417  12.042  1.00 84.39           O  
+ATOM   1507  CB  GLU A 296       5.341 -18.163  10.803  1.00 86.65           C  
+ATOM   1508  CG  GLU A 296       6.317 -18.874   9.858  1.00 88.38           C  
+ATOM   1509  CD  GLU A 296       7.674 -19.165  10.537  1.00 93.63           C  
+ATOM   1510  OE1 GLU A 296       7.907 -18.661  11.661  1.00 94.85           O  
+ATOM   1511  OE2 GLU A 296       8.497 -19.914   9.957  1.00 89.70           O  
+ATOM   1512  N   GLU A 297       1.916 -18.186  11.526  1.00 84.58           N  
+ATOM   1513  CA  GLU A 297       0.920 -17.938  12.561  1.00 83.26           C  
+ATOM   1514  C   GLU A 297       0.705 -19.216  13.361  1.00 80.84           C  
+ATOM   1515  O   GLU A 297       0.595 -20.310  12.790  1.00 79.22           O  
+ATOM   1516  CB  GLU A 297      -0.421 -17.462  11.945  1.00 83.18           C  
+ATOM   1517  CG  GLU A 297      -1.359 -16.687  12.888  1.00 87.06           C  
+ATOM   1518  CD  GLU A 297      -2.655 -16.282  12.193  1.00 92.62           C  
+ATOM   1519  OE1 GLU A 297      -2.619 -16.040  10.969  1.00 97.90           O  
+ATOM   1520  OE2 GLU A 297      -3.698 -16.169  12.867  1.00 92.24           O  
+ATOM   1521  N   ARG A 298       0.632 -19.086  14.681  1.00 78.56           N  
+ATOM   1522  CA  ARG A 298       0.412 -20.264  15.501  1.00 76.33           C  
+ATOM   1523  C   ARG A 298      -0.459 -19.888  16.687  1.00 75.81           C  
+ATOM   1524  O   ARG A 298      -0.201 -18.882  17.353  1.00 73.89           O  
+ATOM   1525  CB  ARG A 298       1.741 -20.852  15.970  1.00 77.83           C  
+ATOM   1526  CG  ARG A 298       1.575 -22.022  16.909  1.00 73.44           C  
+ATOM   1527  CD  ARG A 298       2.905 -22.666  17.241  1.00 70.32           C  
+ATOM   1528  NE  ARG A 298       3.266 -23.766  16.352  1.00 70.36           N  
+ATOM   1529  CZ  ARG A 298       4.456 -24.375  16.368  1.00 68.75           C  
+ATOM   1530  NH1 ARG A 298       5.395 -23.996  17.229  1.00 64.53           N  
+ATOM   1531  NH2 ARG A 298       4.718 -25.374  15.528  1.00 64.69           N  
+ATOM   1532  N   TYR A 299      -1.490 -20.686  16.940  1.00 74.63           N  
+ATOM   1533  CA  TYR A 299      -2.266 -20.575  18.168  1.00 76.46           C  
+ATOM   1534  C   TYR A 299      -2.339 -21.955  18.805  1.00 74.80           C  
+ATOM   1535  O   TYR A 299      -2.548 -22.953  18.104  1.00 72.68           O  
+ATOM   1536  CB  TYR A 299      -3.666 -20.024  17.892  1.00 76.45           C  
+ATOM   1537  CG  TYR A 299      -3.664 -18.707  17.150  1.00 76.78           C  
+ATOM   1538  CD1 TYR A 299      -3.376 -17.513  17.796  1.00 80.90           C  
+ATOM   1539  CD2 TYR A 299      -3.927 -18.664  15.800  1.00 78.60           C  
+ATOM   1540  CE1 TYR A 299      -3.379 -16.307  17.109  1.00 80.85           C  
+ATOM   1541  CE2 TYR A 299      -3.926 -17.480  15.116  1.00 81.20           C  
+ATOM   1542  CZ  TYR A 299      -3.646 -16.300  15.767  1.00 82.41           C  
+ATOM   1543  OH  TYR A 299      -3.647 -15.112  15.065  1.00 88.56           O  
+ATOM   1544  N   ALA A 300      -2.130 -22.022  20.118  1.00 70.87           N  
+ATOM   1545  CA  ALA A 300      -2.087 -23.300  20.808  1.00 67.99           C  
+ATOM   1546  C   ALA A 300      -2.562 -23.143  22.249  1.00 68.85           C  
+ATOM   1547  O   ALA A 300      -2.629 -22.036  22.786  1.00 72.24           O  
+ATOM   1548  CB  ALA A 300      -0.677 -23.896  20.770  1.00 69.73           C  
+ATOM   1549  N   ILE A 301      -2.904 -24.279  22.865  1.00 69.75           N  
+ATOM   1550  CA  ILE A 301      -3.326 -24.362  24.262  1.00 68.47           C  
+ATOM   1551  C   ILE A 301      -2.996 -25.744  24.805  1.00 70.61           C  
+ATOM   1552  O   ILE A 301      -2.851 -26.713  24.057  1.00 72.75           O  
+ATOM   1553  CB  ILE A 301      -4.832 -24.170  24.417  1.00 68.46           C  
+ATOM   1554  CG1 ILE A 301      -5.479 -25.302  23.628  1.00 64.58           C  
+ATOM   1555  CG2 ILE A 301      -5.255 -22.821  23.914  1.00 69.86           C  
+ATOM   1556  CD1 ILE A 301      -6.951 -25.456  23.870  1.00 73.07           C  
+ATOM   1557  N   ALA A 302      -2.962 -25.855  26.129  1.00 69.39           N  
+ATOM   1558  CA  ALA A 302      -2.731 -27.172  26.702  1.00 66.72           C  
+ATOM   1559  C   ALA A 302      -3.270 -27.289  28.122  1.00 66.79           C  
+ATOM   1560  O   ALA A 302      -2.674 -26.735  29.057  1.00 70.01           O  
+ATOM   1561  CB  ALA A 302      -1.236 -27.481  26.674  1.00 67.44           C  
+ATOM   1562  N   PRO A 303      -4.341 -28.052  28.346  1.00 64.88           N  
+ATOM   1563  CA  PRO A 303      -4.728 -28.369  29.719  1.00 63.99           C  
+ATOM   1564  C   PRO A 303      -4.003 -29.591  30.247  1.00 68.83           C  
+ATOM   1565  O   PRO A 303      -3.734 -30.562  29.535  1.00 70.64           O  
+ATOM   1566  CB  PRO A 303      -6.229 -28.646  29.612  1.00 65.19           C  
+ATOM   1567  CG  PRO A 303      -6.437 -29.078  28.255  1.00 63.52           C  
+ATOM   1568  CD  PRO A 303      -5.269 -28.663  27.388  1.00 68.01           C  
+ATOM   1569  N   THR A 304      -3.698 -29.526  31.528  1.00 69.25           N  
+ATOM   1570  CA  THR A 304      -3.019 -30.592  32.222  1.00 67.96           C  
+ATOM   1571  C   THR A 304      -3.649 -30.724  33.595  1.00 70.16           C  
+ATOM   1572  O   THR A 304      -3.993 -29.723  34.236  1.00 67.12           O  
+ATOM   1573  CB  THR A 304      -1.562 -30.271  32.312  1.00 68.01           C  
+ATOM   1574  OG1 THR A 304      -1.091 -30.068  30.967  1.00 65.62           O  
+ATOM   1575  CG2 THR A 304      -0.808 -31.416  33.012  1.00 66.30           C  
+ATOM   1576  N   LEU A 305      -3.837 -31.957  34.036  1.00 70.42           N  
+ATOM   1577  CA  LEU A 305      -4.543 -32.191  35.281  1.00 66.79           C  
+ATOM   1578  C   LEU A 305      -3.901 -33.336  36.030  1.00 71.95           C  
+ATOM   1579  O   LEU A 305      -3.919 -34.477  35.556  1.00 72.37           O  
+ATOM   1580  CB  LEU A 305      -6.008 -32.497  35.015  1.00 70.02           C  
+ATOM   1581  CG  LEU A 305      -6.688 -32.880  36.327  1.00 82.67           C  
+ATOM   1582  CD1 LEU A 305      -8.107 -32.394  36.355  1.00 74.64           C  
+ATOM   1583  CD2 LEU A 305      -6.673 -34.398  36.484  1.00 81.60           C  
+ATOM   1584  N   ALA A 306      -3.375 -33.040  37.208  1.00 75.06           N  
+ATOM   1585  CA  ALA A 306      -2.768 -34.032  38.073  1.00 72.95           C  
+ATOM   1586  C   ALA A 306      -3.729 -34.358  39.201  1.00 77.77           C  
+ATOM   1587  O   ALA A 306      -4.386 -33.466  39.746  1.00 79.00           O  
+ATOM   1588  CB  ALA A 306      -1.447 -33.534  38.651  1.00 74.68           C  
+ATOM   1589  N   ILE A 307      -3.816 -35.639  39.533  1.00 76.32           N  
+ATOM   1590  CA  ILE A 307      -4.728 -36.128  40.558  1.00 74.90           C  
+ATOM   1591  C   ILE A 307      -4.041 -37.232  41.334  1.00 74.98           C  
+ATOM   1592  O   ILE A 307      -3.473 -38.150  40.736  1.00 77.33           O  
+ATOM   1593  CB  ILE A 307      -6.057 -36.637  39.971  1.00 76.99           C  
+ATOM   1594  CG1 ILE A 307      -6.916 -35.476  39.451  1.00 82.70           C  
+ATOM   1595  CG2 ILE A 307      -6.762 -37.506  40.970  1.00 77.61           C  
+ATOM   1596  CD1 ILE A 307      -8.200 -35.924  38.675  1.00 76.76           C  
+ATOM   1597  N   ASP A 308      -4.093 -37.146  42.655  1.00 76.07           N  
+ATOM   1598  CA  ASP A 308      -3.465 -38.155  43.498  1.00 82.95           C  
+ATOM   1599  C   ASP A 308      -4.559 -38.885  44.285  1.00 86.22           C  
+ATOM   1600  O   ASP A 308      -5.044 -38.370  45.299  1.00 90.59           O  
+ATOM   1601  CB  ASP A 308      -2.466 -37.520  44.456  1.00 88.31           C  
+ATOM   1602  CG  ASP A 308      -1.513 -36.574  43.739  1.00 90.43           C  
+ATOM   1603  OD1 ASP A 308      -1.465 -36.621  42.470  1.00 91.83           O  
+ATOM   1604  OD2 ASP A 308      -0.722 -35.907  44.451  1.00 93.29           O  
+ATOM   1605  N   PHE A 309      -4.941 -40.085  43.819  1.00 83.08           N  
+ATOM   1606  CA  PHE A 309      -5.963 -40.881  44.508  1.00 87.63           C  
+ATOM   1607  C   PHE A 309      -5.547 -41.122  45.954  1.00 91.66           C  
+ATOM   1608  O   PHE A 309      -6.303 -40.871  46.904  1.00 92.84           O  
+ATOM   1609  CB  PHE A 309      -6.128 -42.254  43.825  1.00 86.13           C  
+ATOM   1610  CG  PHE A 309      -6.666 -42.223  42.405  1.00 88.66           C  
+ATOM   1611  CD1 PHE A 309      -6.588 -43.371  41.621  1.00 91.03           C  
+ATOM   1612  CD2 PHE A 309      -7.235 -41.083  41.847  1.00 89.63           C  
+ATOM   1613  CE1 PHE A 309      -7.042 -43.392  40.308  1.00 86.68           C  
+ATOM   1614  CE2 PHE A 309      -7.701 -41.103  40.521  1.00 89.59           C  
+ATOM   1615  CZ  PHE A 309      -7.603 -42.257  39.760  1.00 83.13           C  
+ATOM   1616  N   SER A 310      -4.328 -41.630  46.111  1.00 92.27           N  
+ATOM   1617  CA  SER A 310      -3.610 -41.871  47.347  1.00 92.66           C  
+ATOM   1618  C   SER A 310      -2.161 -41.494  47.077  1.00 91.51           C  
+ATOM   1619  O   SER A 310      -1.814 -41.087  45.966  1.00 91.77           O  
+ATOM   1620  CB  SER A 310      -3.758 -43.341  47.767  1.00 93.44           C  
+ATOM   1621  OG  SER A 310      -2.846 -44.162  47.054  1.00 91.01           O  
+ATOM   1622  N   ASP A 311      -1.291 -41.634  48.069  1.00 94.10           N  
+ATOM   1623  CA  ASP A 311       0.120 -41.387  47.783  1.00 96.72           C  
+ATOM   1624  C   ASP A 311       0.762 -42.530  46.996  1.00 93.97           C  
+ATOM   1625  O   ASP A 311       1.987 -42.555  46.839  1.00 93.81           O  
+ATOM   1626  CB  ASP A 311       0.895 -41.112  49.078  1.00 95.83           C  
+ATOM   1627  CG  ASP A 311       0.948 -42.313  49.989  1.00101.82           C  
+ATOM   1628  OD1 ASP A 311       1.642 -42.241  51.026  1.00104.52           O  
+ATOM   1629  OD2 ASP A 311       0.269 -43.319  49.682  1.00103.06           O  
+ATOM   1630  N   ASP A 312      -0.047 -43.455  46.484  1.00 92.00           N  
+ATOM   1631  CA  ASP A 312       0.425 -44.570  45.683  1.00 88.78           C  
+ATOM   1632  C   ASP A 312      -0.041 -44.517  44.242  1.00 80.60           C  
+ATOM   1633  O   ASP A 312       0.333 -45.400  43.463  1.00 78.21           O  
+ATOM   1634  CB  ASP A 312      -0.035 -45.891  46.305  1.00 89.63           C  
+ATOM   1635  CG  ASP A 312       0.865 -46.350  47.410  1.00 93.32           C  
+ATOM   1636  OD1 ASP A 312       1.943 -45.738  47.586  1.00 95.78           O  
+ATOM   1637  OD2 ASP A 312       0.490 -47.318  48.104  1.00 96.93           O  
+ATOM   1638  N   THR A 313      -0.859 -43.536  43.862  1.00 79.67           N  
+ATOM   1639  CA  THR A 313      -1.393 -43.506  42.505  1.00 73.23           C  
+ATOM   1640  C   THR A 313      -1.604 -42.063  42.080  1.00 72.20           C  
+ATOM   1641  O   THR A 313      -2.265 -41.301  42.793  1.00 79.57           O  
+ATOM   1642  CB  THR A 313      -2.736 -44.242  42.415  1.00 76.36           C  
+ATOM   1643  OG1 THR A 313      -2.597 -45.566  42.949  1.00 76.87           O  
+ATOM   1644  CG2 THR A 313      -3.163 -44.358  40.968  1.00 76.18           C  
+ATOM   1645  N   THR A 314      -1.096 -41.697  40.909  1.00 71.17           N  
+ATOM   1646  CA  THR A 314      -1.310 -40.359  40.374  1.00 71.81           C  
+ATOM   1647  C   THR A 314      -1.694 -40.451  38.909  1.00 70.84           C  
+ATOM   1648  O   THR A 314      -0.891 -40.906  38.084  1.00 69.90           O  
+ATOM   1649  CB  THR A 314      -0.064 -39.497  40.548  1.00 66.06           C  
+ATOM   1650  OG1 THR A 314       0.032 -39.115  41.916  1.00 76.90           O  
+ATOM   1651  CG2 THR A 314      -0.137 -38.271  39.680  1.00 68.12           C  
+ATOM   1652  N   LEU A 315      -2.906 -39.988  38.593  1.00 66.37           N  
+ATOM   1653  CA  LEU A 315      -3.396 -39.906  37.226  1.00 64.60           C  
+ATOM   1654  C   LEU A 315      -3.107 -38.506  36.702  1.00 64.80           C  
+ATOM   1655  O   LEU A 315      -3.383 -37.519  37.390  1.00 66.06           O  
+ATOM   1656  CB  LEU A 315      -4.895 -40.161  37.177  1.00 67.03           C  
+ATOM   1657  CG  LEU A 315      -5.321 -40.193  35.718  1.00 68.47           C  
+ATOM   1658  CD1 LEU A 315      -4.773 -41.466  35.077  1.00 64.52           C  
+ATOM   1659  CD2 LEU A 315      -6.824 -40.006  35.539  1.00 69.58           C  
+ATOM   1660  N   THR A 316      -2.525 -38.408  35.516  1.00 66.54           N  
+ATOM   1661  CA  THR A 316      -2.301 -37.107  34.906  1.00 65.30           C  
+ATOM   1662  C   THR A 316      -2.947 -37.099  33.537  1.00 65.17           C  
+ATOM   1663  O   THR A 316      -2.833 -38.074  32.790  1.00 65.85           O  
+ATOM   1664  CB  THR A 316      -0.827 -36.763  34.803  1.00 66.43           C  
+ATOM   1665  OG1 THR A 316      -0.225 -36.910  36.106  1.00 61.64           O  
+ATOM   1666  CG2 THR A 316      -0.678 -35.324  34.277  1.00 64.33           C  
+ATOM   1667  N   LEU A 317      -3.650 -36.017  33.227  1.00 64.83           N  
+ATOM   1668  CA  LEU A 317      -4.441 -35.926  32.011  1.00 61.37           C  
+ATOM   1669  C   LEU A 317      -4.000 -34.694  31.242  1.00 63.60           C  
+ATOM   1670  O   LEU A 317      -3.791 -33.627  31.829  1.00 65.29           O  
+ATOM   1671  CB  LEU A 317      -5.915 -35.851  32.353  1.00 62.70           C  
+ATOM   1672  CG  LEU A 317      -6.336 -37.137  33.079  1.00 64.08           C  
+ATOM   1673  CD1 LEU A 317      -7.648 -36.920  33.794  1.00 67.36           C  
+ATOM   1674  CD2 LEU A 317      -6.444 -38.315  32.129  1.00 62.52           C  
+ATOM   1675  N   GLN A 318      -3.854 -34.844  29.932  1.00 59.70           N  
+ATOM   1676  CA  GLN A 318      -3.222 -33.818  29.127  1.00 60.94           C  
+ATOM   1677  C   GLN A 318      -3.994 -33.644  27.840  1.00 63.59           C  
+ATOM   1678  O   GLN A 318      -4.607 -34.588  27.332  1.00 58.94           O  
+ATOM   1679  CB  GLN A 318      -1.776 -34.179  28.804  1.00 59.36           C  
+ATOM   1680  CG  GLN A 318      -1.015 -34.561  30.021  1.00 67.44           C  
+ATOM   1681  CD  GLN A 318      -0.021 -35.630  29.722  1.00 68.98           C  
+ATOM   1682  OE1 GLN A 318      -0.305 -36.816  29.924  1.00 69.86           O  
+ATOM   1683  NE2 GLN A 318       1.160 -35.236  29.247  1.00 66.71           N  
+ATOM   1684  N   GLY A 319      -3.953 -32.412  27.330  1.00 66.03           N  
+ATOM   1685  CA  GLY A 319      -4.459 -32.108  26.007  1.00 61.01           C  
+ATOM   1686  C   GLY A 319      -3.525 -31.130  25.320  1.00 66.45           C  
+ATOM   1687  O   GLY A 319      -2.738 -30.431  25.963  1.00 67.67           O  
+ATOM   1688  N   TYR A 320      -3.617 -31.093  23.987  1.00 68.14           N  
+ATOM   1689  CA  TYR A 320      -2.810 -30.170  23.190  1.00 66.98           C  
+ATOM   1690  C   TYR A 320      -3.547 -29.911  21.883  1.00 64.27           C  
+ATOM   1691  O   TYR A 320      -3.610 -30.793  21.026  1.00 65.67           O  
+ATOM   1692  CB  TYR A 320      -1.438 -30.755  22.935  1.00 70.21           C  
+ATOM   1693  CG  TYR A 320      -0.399 -29.815  22.374  1.00 71.72           C  
+ATOM   1694  CD1 TYR A 320      -0.215 -28.543  22.881  1.00 73.28           C  
+ATOM   1695  CD2 TYR A 320       0.427 -30.228  21.350  1.00 76.04           C  
+ATOM   1696  CE1 TYR A 320       0.775 -27.712  22.361  1.00 73.72           C  
+ATOM   1697  CE2 TYR A 320       1.403 -29.429  20.842  1.00 77.34           C  
+ATOM   1698  CZ  TYR A 320       1.580 -28.175  21.337  1.00 73.55           C  
+ATOM   1699  OH  TYR A 320       2.574 -27.405  20.780  1.00 74.19           O  
+ATOM   1700  N   LEU A 321      -4.122 -28.723  21.757  1.00 65.79           N  
+ATOM   1701  CA  LEU A 321      -4.648 -28.223  20.499  1.00 63.21           C  
+ATOM   1702  C   LEU A 321      -3.669 -27.223  19.913  1.00 64.90           C  
+ATOM   1703  O   LEU A 321      -3.195 -26.323  20.611  1.00 68.95           O  
+ATOM   1704  CB  LEU A 321      -5.989 -27.541  20.704  1.00 66.62           C  
+ATOM   1705  CG  LEU A 321      -6.472 -26.878  19.418  1.00 72.10           C  
+ATOM   1706  CD1 LEU A 321      -7.266 -27.876  18.589  1.00 69.73           C  
+ATOM   1707  CD2 LEU A 321      -7.266 -25.580  19.689  1.00 68.42           C  
+ATOM   1708  N   GLN A 322      -3.371 -27.373  18.631  1.00 63.34           N  
+ATOM   1709  CA  GLN A 322      -2.466 -26.441  17.970  1.00 65.75           C  
+ATOM   1710  C   GLN A 322      -2.900 -26.276  16.533  1.00 71.36           C  
+ATOM   1711  O   GLN A 322      -3.024 -27.265  15.805  1.00 71.27           O  
+ATOM   1712  CB  GLN A 322      -1.031 -26.913  18.014  1.00 69.57           C  
+ATOM   1713  CG  GLN A 322      -0.049 -25.862  17.565  1.00 71.03           C  
+ATOM   1714  CD  GLN A 322       1.382 -26.374  17.606  1.00 71.18           C  
+ATOM   1715  OE1 GLN A 322       1.974 -26.517  18.676  1.00 71.27           O  
+ATOM   1716  NE2 GLN A 322       1.942 -26.659  16.440  1.00 72.10           N  
+ATOM   1717  N   HIS A 323      -3.117 -25.029  16.141  1.00 74.23           N  
+ATOM   1718  CA  HIS A 323      -3.536 -24.688  14.794  1.00 73.20           C  
+ATOM   1719  C   HIS A 323      -2.491 -23.732  14.242  1.00 75.75           C  
+ATOM   1720  O   HIS A 323      -2.343 -22.610  14.743  1.00 77.37           O  
+ATOM   1721  CB  HIS A 323      -4.936 -24.083  14.801  1.00 69.20           C  
+ATOM   1722  CG  HIS A 323      -5.336 -23.500  13.490  1.00 74.95           C  
+ATOM   1723  ND1 HIS A 323      -5.143 -24.165  12.298  1.00 71.90           N  
+ATOM   1724  CD2 HIS A 323      -5.953 -22.337  13.179  1.00 82.33           C  
+ATOM   1725  CE1 HIS A 323      -5.602 -23.424  11.306  1.00 76.96           C  
+ATOM   1726  NE2 HIS A 323      -6.103 -22.312  11.814  1.00 81.68           N  
+ATOM   1727  N   ASP A 324      -1.724 -24.204  13.262  1.00 72.06           N  
+ATOM   1728  CA  ASP A 324      -0.754 -23.369  12.570  1.00 73.19           C  
+ATOM   1729  C   ASP A 324      -1.318 -22.985  11.221  1.00 75.14           C  
+ATOM   1730  O   ASP A 324      -1.069 -23.685  10.233  1.00 74.30           O  
+ATOM   1731  CB  ASP A 324       0.565 -24.099  12.362  1.00 73.49           C  
+ATOM   1732  CG  ASP A 324       1.112 -24.657  13.635  1.00 76.19           C  
+ATOM   1733  OD1 ASP A 324       1.171 -25.902  13.757  1.00 76.30           O  
+ATOM   1734  OD2 ASP A 324       1.479 -23.847  14.514  1.00 76.06           O  
+ATOM   1735  N   PRO A 325      -2.058 -21.879  11.133  1.00 78.61           N  
+ATOM   1736  CA  PRO A 325      -2.692 -21.515   9.856  1.00 76.10           C  
+ATOM   1737  C   PRO A 325      -1.706 -21.133   8.756  1.00 79.43           C  
+ATOM   1738  O   PRO A 325      -2.105 -21.114   7.588  1.00 79.37           O  
+ATOM   1739  CB  PRO A 325      -3.598 -20.336  10.236  1.00 79.87           C  
+ATOM   1740  CG  PRO A 325      -2.977 -19.749  11.459  1.00 81.79           C  
+ATOM   1741  CD  PRO A 325      -2.332 -20.901  12.201  1.00 80.99           C  
+ATOM   1742  N   ASN A 326      -0.438 -20.861   9.068  1.00 83.10           N  
+ATOM   1743  CA  ASN A 326       0.554 -20.556   8.036  1.00 79.81           C  
+ATOM   1744  C   ASN A 326       1.865 -21.215   8.433  1.00 80.84           C  
+ATOM   1745  O   ASN A 326       2.378 -20.948   9.525  1.00 83.40           O  
+ATOM   1746  CB  ASN A 326       0.760 -19.045   7.876  1.00 83.74           C  
+ATOM   1747  CG  ASN A 326      -0.353 -18.368   7.087  1.00 87.52           C  
+ATOM   1748  OD1 ASN A 326      -1.532 -18.529   7.399  1.00 88.76           O  
+ATOM   1749  ND2 ASN A 326       0.023 -17.582   6.074  1.00 84.34           N  
+ATOM   1750  N   GLY A 327       2.388 -22.088   7.571  1.00 78.44           N  
+ATOM   1751  CA  GLY A 327       3.673 -22.723   7.815  1.00 82.13           C  
+ATOM   1752  C   GLY A 327       4.904 -22.092   7.176  1.00 83.38           C  
+ATOM   1753  O   GLY A 327       5.670 -22.789   6.499  1.00 82.78           O  
+ATOM   1754  N   GLY A 328       5.115 -20.790   7.387  1.00 82.22           N  
+ATOM   1755  CA  GLY A 328       6.320 -20.111   6.946  1.00 80.56           C  
+ATOM   1756  C   GLY A 328       6.860 -20.506   5.585  1.00 81.35           C  
+ATOM   1757  O   GLY A 328       6.117 -20.572   4.600  1.00 81.17           O  
+ATOM   1758  N   TYR A 329       8.165 -20.758   5.524  1.00 79.64           N  
+ATOM   1759  CA  TYR A 329       8.850 -21.085   4.287  1.00 79.60           C  
+ATOM   1760  C   TYR A 329       9.494 -22.450   4.418  1.00 74.87           C  
+ATOM   1761  O   TYR A 329      10.077 -22.771   5.453  1.00 77.01           O  
+ATOM   1762  CB  TYR A 329       9.908 -20.044   3.947  1.00 82.13           C  
+ATOM   1763  CG  TYR A 329      10.554 -20.294   2.620  1.00 80.90           C  
+ATOM   1764  CD1 TYR A 329       9.912 -19.967   1.442  1.00 81.03           C  
+ATOM   1765  CD2 TYR A 329      11.803 -20.881   2.547  1.00 80.38           C  
+ATOM   1766  CE1 TYR A 329      10.507 -20.205   0.226  1.00 83.29           C  
+ATOM   1767  CE2 TYR A 329      12.408 -21.119   1.339  1.00 78.94           C  
+ATOM   1768  CZ  TYR A 329      11.761 -20.785   0.184  1.00 81.59           C  
+ATOM   1769  OH  TYR A 329      12.385 -21.042  -1.015  1.00 83.12           O  
+ATOM   1770  N   HIS A 330       9.373 -23.261   3.373  1.00 75.74           N  
+ATOM   1771  CA  HIS A 330       9.983 -24.583   3.389  1.00 72.40           C  
+ATOM   1772  C   HIS A 330      10.563 -24.920   2.022  1.00 73.77           C  
+ATOM   1773  O   HIS A 330      10.642 -26.092   1.639  1.00 77.78           O  
+ATOM   1774  CB  HIS A 330       8.976 -25.644   3.825  1.00 68.81           C  
+ATOM   1775  CG  HIS A 330       9.576 -26.997   4.030  1.00 68.24           C  
+ATOM   1776  ND1 HIS A 330       9.376 -28.034   3.143  1.00 70.90           N  
+ATOM   1777  CD2 HIS A 330      10.328 -27.502   5.039  1.00 68.61           C  
+ATOM   1778  CE1 HIS A 330      10.009 -29.109   3.580  1.00 70.44           C  
+ATOM   1779  NE2 HIS A 330      10.589 -28.815   4.732  1.00 68.25           N  
+ATOM   1780  N   GLY A 331      10.967 -23.911   1.272  1.00 73.50           N  
+ATOM   1781  CA  GLY A 331      11.576 -24.125  -0.017  1.00 77.41           C  
+ATOM   1782  C   GLY A 331      13.088 -24.179   0.080  1.00 76.95           C  
+ATOM   1783  O   GLY A 331      13.693 -23.913   1.112  1.00 74.58           O  
+ATOM   1784  N   GLY A 332      13.697 -24.550  -1.033  1.00 78.47           N  
+ATOM   1785  CA  GLY A 332      15.136 -24.511  -1.157  1.00 76.61           C  
+ATOM   1786  C   GLY A 332      15.485 -24.118  -2.573  1.00 82.54           C  
+ATOM   1787  O   GLY A 332      14.772 -24.484  -3.514  1.00 86.06           O  
+ATOM   1788  N   VAL A 333      16.548 -23.348  -2.755  1.00 83.90           N  
+ATOM   1789  CA  VAL A 333      16.898 -22.927  -4.109  1.00 87.41           C  
+ATOM   1790  C   VAL A 333      18.166 -23.637  -4.564  1.00 89.45           C  
+ATOM   1791  O   VAL A 333      18.930 -24.169  -3.742  1.00 91.25           O  
+ATOM   1792  CB  VAL A 333      17.066 -21.403  -4.217  1.00 86.96           C  
+ATOM   1793  CG1 VAL A 333      15.799 -20.704  -3.767  1.00 89.63           C  
+ATOM   1794  CG2 VAL A 333      18.257 -20.937  -3.408  1.00 89.75           C  
+ATOM   1795  N   PRO A 334      18.412 -23.674  -5.868  1.00 91.22           N  
+ATOM   1796  CA  PRO A 334      19.607 -24.346  -6.386  1.00 91.69           C  
+ATOM   1797  C   PRO A 334      20.869 -23.773  -5.777  1.00 96.27           C  
+ATOM   1798  O   PRO A 334      20.901 -22.639  -5.297  1.00 98.28           O  
+ATOM   1799  CB  PRO A 334      19.563 -24.066  -7.893  1.00 92.19           C  
+ATOM   1800  CG  PRO A 334      18.224 -23.442  -8.174  1.00 94.79           C  
+ATOM   1801  CD  PRO A 334      17.432 -23.345  -6.915  1.00 94.47           C  
+ATOM   1802  N   ALA A 335      21.929 -24.580  -5.814  1.00 98.63           N  
+ATOM   1803  CA  ALA A 335      23.217 -24.128  -5.307  1.00100.10           C  
+ATOM   1804  C   ALA A 335      23.904 -23.162  -6.265  1.00103.30           C  
+ATOM   1805  O   ALA A 335      24.595 -22.238  -5.818  1.00106.72           O  
+ATOM   1806  CB  ALA A 335      24.118 -25.329  -5.026  1.00 98.26           C  
+ATOM   1807  N   ASP A 336      23.741 -23.359  -7.573  1.00107.66           N  
+ATOM   1808  CA  ASP A 336      24.263 -22.410  -8.552  1.00110.14           C  
+ATOM   1809  C   ASP A 336      23.597 -21.059  -8.343  1.00111.80           C  
+ATOM   1810  O   ASP A 336      22.386 -20.920  -8.546  1.00109.41           O  
+ATOM   1811  CB  ASP A 336      24.034 -22.918  -9.981  1.00112.07           C  
+ATOM   1812  CG  ASP A 336      24.875 -22.180 -11.018  1.00118.47           C  
+ATOM   1813  OD1 ASP A 336      26.069 -22.515 -11.181  1.00121.55           O  
+ATOM   1814  OD2 ASP A 336      24.330 -21.271 -11.685  1.00121.47           O  
+ATOM   1815  N   GLY A 337      24.372 -20.061  -7.928  1.00115.16           N  
+ATOM   1816  CA  GLY A 337      23.834 -18.760  -7.600  1.00117.24           C  
+ATOM   1817  C   GLY A 337      23.623 -18.517  -6.122  1.00114.47           C  
+ATOM   1818  O   GLY A 337      23.386 -17.365  -5.731  1.00119.26           O  
+ATOM   1819  N   THR A 338      23.695 -19.562  -5.295  1.00109.91           N  
+ATOM   1820  CA  THR A 338      23.708 -19.432  -3.840  1.00107.51           C  
+ATOM   1821  C   THR A 338      25.084 -19.678  -3.241  1.00106.01           C  
+ATOM   1822  O   THR A 338      25.449 -19.034  -2.253  1.00104.50           O  
+ATOM   1823  CB  THR A 338      22.700 -20.401  -3.199  1.00104.58           C  
+ATOM   1824  OG1 THR A 338      22.958 -21.735  -3.646  1.00104.38           O  
+ATOM   1825  CG2 THR A 338      21.272 -20.025  -3.572  1.00104.52           C  
+ATOM   1826  N   LEU A 339      25.862 -20.592  -3.819  1.00106.59           N  
+ATOM   1827  CA  LEU A 339      27.230 -20.838  -3.386  1.00107.10           C  
+ATOM   1828  C   LEU A 339      28.277 -20.315  -4.359  1.00113.68           C  
+ATOM   1829  O   LEU A 339      29.398 -20.014  -3.943  1.00119.32           O  
+ATOM   1830  CB  LEU A 339      27.452 -22.339  -3.156  1.00108.51           C  
+ATOM   1831  CG  LEU A 339      26.610 -23.049  -2.083  1.00103.65           C  
+ATOM   1832  CD1 LEU A 339      26.902 -24.547  -2.083  1.00101.12           C  
+ATOM   1833  CD2 LEU A 339      26.845 -22.463  -0.685  1.00100.64           C  
+ATOM   1834  N   SER A 340      27.933 -20.188  -5.640  1.00118.19           N  
+ATOM   1835  CA  SER A 340      28.805 -19.611  -6.655  1.00119.34           C  
+ATOM   1836  C   SER A 340      28.136 -18.366  -7.219  1.00125.29           C  
+ATOM   1837  O   SER A 340      27.188 -17.839  -6.627  1.00123.06           O  
+ATOM   1838  CB  SER A 340      29.110 -20.614  -7.769  1.00118.23           C  
+ATOM   1839  OG  SER A 340      27.938 -20.943  -8.490  1.00119.65           O  
+ATOM   1840  N   HIS A 341      28.649 -17.900  -8.349  1.00129.71           N  
+ATOM   1841  CA  HIS A 341      28.041 -16.709  -8.977  1.00129.37           C  
+ATOM   1842  C   HIS A 341      27.160 -17.199 -10.104  1.00131.30           C  
+ATOM   1843  O   HIS A 341      27.620 -18.065 -10.834  1.00135.49           O  
+ATOM   1844  CB  HIS A 341      29.129 -15.765  -9.473  1.00128.67           C  
+ATOM   1845  CG  HIS A 341      29.420 -14.707  -8.473  1.00133.02           C  
+ATOM   1846  ND1 HIS A 341      28.672 -13.564  -8.393  1.00134.31           N  
+ATOM   1847  CD2 HIS A 341      30.326 -14.642  -7.478  1.00133.12           C  
+ATOM   1848  CE1 HIS A 341      29.131 -12.807  -7.424  1.00137.63           C  
+ATOM   1849  NE2 HIS A 341      30.147 -13.446  -6.850  1.00138.46           N  
+ATOM   1850  N   HIS A 342      25.915 -16.747 -10.166  1.00130.88           N  
+ATOM   1851  CA  HIS A 342      25.127 -17.157 -11.351  1.00133.90           C  
+ATOM   1852  C   HIS A 342      25.202 -15.971 -12.306  1.00131.79           C  
+ATOM   1853  O   HIS A 342      24.799 -14.879 -11.871  1.00133.27           O  
+ATOM   1854  CB  HIS A 342      23.708 -17.596 -10.992  1.00126.57           C  
+ATOM   1855  CG  HIS A 342      23.088 -18.383 -12.089  1.00127.27           C  
+ATOM   1856  ND1 HIS A 342      23.586 -19.601 -12.483  1.00127.53           N  
+ATOM   1857  CD2 HIS A 342      22.046 -18.116 -12.895  1.00128.04           C  
+ATOM   1858  CE1 HIS A 342      22.870 -20.065 -13.480  1.00128.49           C  
+ATOM   1859  NE2 HIS A 342      21.923 -19.170 -13.749  1.00128.87           N  
+ATOM   1860  N   ASN A 343      25.720 -16.200 -13.517  1.00128.53           N  
+ATOM   1861  CA  ASN A 343      25.961 -15.073 -14.447  1.00135.58           C  
+ATOM   1862  C   ASN A 343      26.876 -14.165 -13.628  1.00143.08           C  
+ATOM   1863  O   ASN A 343      27.966 -14.626 -13.261  1.00148.18           O  
+ATOM   1864  CB  ASN A 343      24.676 -14.507 -15.047  1.00130.96           C  
+ATOM   1865  CG  ASN A 343      23.990 -15.524 -15.927  1.00132.41           C  
+ATOM   1866  OD1 ASN A 343      24.621 -16.466 -16.391  1.00133.65           O  
+ATOM   1867  ND2 ASN A 343      22.698 -15.359 -16.144  1.00128.67           N  
+ATOM   1868  N   GLY A 344      26.443 -12.942 -13.337  1.00143.28           N  
+ATOM   1869  CA  GLY A 344      27.224 -12.063 -12.452  1.00140.33           C  
+ATOM   1870  C   GLY A 344      26.464 -11.785 -11.174  1.00136.31           C  
+ATOM   1871  O   GLY A 344      26.813 -10.819 -10.501  1.00138.37           O  
+ATOM   1872  N   ARG A 345      25.476 -12.608 -10.822  1.00135.98           N  
+ATOM   1873  CA  ARG A 345      24.636 -12.246  -9.650  1.00135.20           C  
+ATOM   1874  C   ARG A 345      24.534 -13.354  -8.587  1.00133.01           C  
+ATOM   1875  O   ARG A 345      24.949 -14.492  -8.868  1.00130.87           O  
+ATOM   1876  CB  ARG A 345      23.254 -11.893 -10.200  1.00132.17           C  
+ATOM   1877  CG  ARG A 345      22.460 -10.926  -9.343  1.00128.91           C  
+ATOM   1878  CD  ARG A 345      23.395 -10.038  -8.572  1.00133.43           C  
+ATOM   1879  NE  ARG A 345      22.672  -9.481  -7.451  1.00133.25           N  
+ATOM   1880  CZ  ARG A 345      23.259  -9.014  -6.368  1.00134.95           C  
+ATOM   1881  NH1 ARG A 345      22.533  -8.501  -5.392  1.00133.35           N  
+ATOM   1882  NH2 ARG A 345      24.572  -9.061  -6.266  1.00136.95           N  
+ATOM   1883  N   HIS A 346      24.037 -12.979  -7.390  1.00133.67           N  
+ATOM   1884  CA  HIS A 346      23.754 -13.892  -6.283  1.00125.89           C  
+ATOM   1885  C   HIS A 346      22.235 -13.957  -6.049  1.00121.70           C  
+ATOM   1886  O   HIS A 346      21.447 -13.306  -6.741  1.00131.89           O  
+ATOM   1887  CB  HIS A 346      24.496 -13.427  -5.027  1.00128.27           C  
+ATOM   1888  CG  HIS A 346      25.928 -13.870  -4.947  1.00133.20           C  
+ATOM   1889  ND1 HIS A 346      26.360 -15.105  -5.379  1.00131.25           N  
+ATOM   1890  CD2 HIS A 346      27.029 -13.228  -4.486  1.00136.01           C  
+ATOM   1891  CE1 HIS A 346      27.662 -15.210  -5.176  1.00135.43           C  
+ATOM   1892  NE2 HIS A 346      28.093 -14.083  -4.638  1.00136.72           N  
+ATOM   1893  N   ILE A 347      21.807 -14.741  -5.062  1.00113.64           N  
+ATOM   1894  CA  ILE A 347      20.381 -14.920  -4.780  1.00110.67           C  
+ATOM   1895  C   ILE A 347      20.042 -14.331  -3.413  1.00109.94           C  
+ATOM   1896  O   ILE A 347      20.861 -14.342  -2.488  1.00110.93           O  
+ATOM   1897  CB  ILE A 347      19.961 -16.405  -4.852  1.00105.25           C  
+ATOM   1898  CG1 ILE A 347      19.994 -16.894  -6.298  1.00106.98           C  
+ATOM   1899  CG2 ILE A 347      18.577 -16.612  -4.251  1.00102.80           C  
+ATOM   1900  CD1 ILE A 347      19.303 -18.210  -6.510  1.00 98.88           C  
+ATOM   1901  N   SER A 348      18.819 -13.818  -3.283  1.00107.17           N  
+ATOM   1902  CA  SER A 348      18.403 -13.166  -2.049  1.00101.09           C  
+ATOM   1903  C   SER A 348      17.953 -14.169  -1.003  1.00 98.73           C  
+ATOM   1904  O   SER A 348      17.197 -15.101  -1.298  1.00 97.32           O  
+ATOM   1905  CB  SER A 348      17.259 -12.197  -2.306  1.00106.37           C  
+ATOM   1906  OG  SER A 348      16.812 -11.667  -1.070  1.00108.73           O  
+ATOM   1907  N   ARG A 349      18.391 -13.942   0.236  1.00 98.30           N  
+ATOM   1908  CA  ARG A 349      17.949 -14.773   1.348  1.00100.13           C  
+ATOM   1909  C   ARG A 349      16.523 -14.455   1.764  1.00101.67           C  
+ATOM   1910  O   ARG A 349      15.934 -15.205   2.560  1.00 98.22           O  
+ATOM   1911  CB  ARG A 349      18.857 -14.580   2.545  1.00 98.97           C  
+ATOM   1912  CG  ARG A 349      18.775 -13.193   3.073  1.00103.20           C  
+ATOM   1913  CD  ARG A 349      19.858 -12.988   4.053  1.00110.56           C  
+ATOM   1914  NE  ARG A 349      19.470 -11.999   5.038  1.00115.05           N  
+ATOM   1915  CZ  ARG A 349      20.329 -11.341   5.799  1.00117.20           C  
+ATOM   1916  NH1 ARG A 349      19.882 -10.449   6.669  1.00116.42           N  
+ATOM   1917  NH2 ARG A 349      21.630 -11.584   5.701  1.00118.62           N  
+ATOM   1918  N   GLU A 350      15.981 -13.343   1.271  1.00100.29           N  
+ATOM   1919  CA  GLU A 350      14.590 -12.961   1.461  1.00100.19           C  
+ATOM   1920  C   GLU A 350      13.705 -13.428   0.311  1.00 97.85           C  
+ATOM   1921  O   GLU A 350      12.544 -13.008   0.214  1.00 96.45           O  
+ATOM   1922  CB  GLU A 350      14.493 -11.444   1.622  1.00101.70           C  
+ATOM   1923  CG  GLU A 350      15.344 -10.890   2.759  1.00104.54           C  
+ATOM   1924  CD  GLU A 350      15.047  -9.431   3.046  1.00111.34           C  
+ATOM   1925  OE1 GLU A 350      15.808  -8.555   2.571  1.00117.05           O  
+ATOM   1926  OE2 GLU A 350      14.045  -9.163   3.745  1.00109.62           O  
+ATOM   1927  N   PHE A 351      14.230 -14.298  -0.544  1.00 96.60           N  
+ATOM   1928  CA  PHE A 351      13.585 -14.665  -1.790  1.00 95.46           C  
+ATOM   1929  C   PHE A 351      12.471 -15.686  -1.576  1.00 95.08           C  
+ATOM   1930  O   PHE A 351      12.546 -16.551  -0.703  1.00 96.20           O  
+ATOM   1931  CB  PHE A 351      14.626 -15.229  -2.750  1.00 95.13           C  
+ATOM   1932  CG  PHE A 351      14.037 -15.881  -3.949  1.00 96.07           C  
+ATOM   1933  CD1 PHE A 351      13.591 -15.116  -5.009  1.00100.53           C  
+ATOM   1934  CD2 PHE A 351      13.916 -17.256  -4.020  1.00 95.17           C  
+ATOM   1935  CE1 PHE A 351      13.047 -15.707  -6.125  1.00101.12           C  
+ATOM   1936  CE2 PHE A 351      13.367 -17.858  -5.132  1.00 94.49           C  
+ATOM   1937  CZ  PHE A 351      12.935 -17.083  -6.187  1.00 97.64           C  
+ATOM   1938  N   PHE A 352      11.443 -15.587  -2.409  1.00 93.69           N  
+ATOM   1939  CA  PHE A 352      10.311 -16.503  -2.412  1.00 94.24           C  
+ATOM   1940  C   PHE A 352      10.312 -17.281  -3.727  1.00 93.77           C  
+ATOM   1941  O   PHE A 352      10.273 -16.676  -4.801  1.00 98.27           O  
+ATOM   1942  CB  PHE A 352       9.009 -15.720  -2.236  1.00 96.25           C  
+ATOM   1943  CG  PHE A 352       7.850 -16.571  -1.873  1.00 99.38           C  
+ATOM   1944  CD1 PHE A 352       7.371 -16.594  -0.585  1.00 99.91           C  
+ATOM   1945  CD2 PHE A 352       7.239 -17.360  -2.824  1.00 98.97           C  
+ATOM   1946  CE1 PHE A 352       6.306 -17.382  -0.259  1.00 99.28           C  
+ATOM   1947  CE2 PHE A 352       6.178 -18.155  -2.493  1.00 97.96           C  
+ATOM   1948  CZ  PHE A 352       5.713 -18.166  -1.210  1.00 97.10           C  
+ATOM   1949  N   ASP A 353      10.339 -18.614  -3.654  1.00 93.31           N  
+ATOM   1950  CA  ASP A 353      10.452 -19.428  -4.862  1.00 89.64           C  
+ATOM   1951  C   ASP A 353       9.101 -19.877  -5.407  1.00 88.72           C  
+ATOM   1952  O   ASP A 353       9.058 -20.605  -6.405  1.00 88.53           O  
+ATOM   1953  CB  ASP A 353      11.389 -20.627  -4.620  1.00 87.89           C  
+ATOM   1954  CG  ASP A 353      10.896 -21.575  -3.536  1.00 90.09           C  
+ATOM   1955  OD1 ASP A 353      10.360 -21.084  -2.515  1.00 92.68           O  
+ATOM   1956  OD2 ASP A 353      11.109 -22.805  -3.673  1.00 87.69           O  
+ATOM   1957  N   GLY A 354       8.001 -19.411  -4.817  1.00 89.32           N  
+ATOM   1958  CA  GLY A 354       6.671 -19.816  -5.237  1.00 89.52           C  
+ATOM   1959  C   GLY A 354       5.720 -18.670  -5.525  1.00 94.52           C  
+ATOM   1960  O   GLY A 354       6.154 -17.531  -5.724  1.00 97.38           O  
+ATOM   1961  N   GLU A 355       4.414 -18.962  -5.557  1.00 93.57           N  
+ATOM   1962  CA  GLU A 355       3.397 -17.954  -5.840  1.00 93.26           C  
+ATOM   1963  C   GLU A 355       2.753 -17.495  -4.550  1.00 94.99           C  
+ATOM   1964  O   GLU A 355       2.151 -18.321  -3.847  1.00 92.59           O  
+ATOM   1965  CB  GLU A 355       2.320 -18.502  -6.764  1.00 94.15           C  
+ATOM   1966  CG  GLU A 355       2.773 -18.753  -8.166  1.00 96.48           C  
+ATOM   1967  CD  GLU A 355       3.526 -17.591  -8.735  1.00 98.12           C  
+ATOM   1968  OE1 GLU A 355       4.760 -17.548  -8.547  1.00 98.54           O  
+ATOM   1969  OE2 GLU A 355       2.889 -16.739  -9.381  1.00 98.33           O  
+ATOM   1970  N   PRO A 356       2.804 -16.208  -4.217  1.00 98.43           N  
+ATOM   1971  CA  PRO A 356       1.989 -15.734  -3.089  1.00 95.83           C  
+ATOM   1972  C   PRO A 356       0.530 -16.116  -3.249  1.00 94.56           C  
+ATOM   1973  O   PRO A 356      -0.092 -16.590  -2.293  1.00 94.81           O  
+ATOM   1974  CB  PRO A 356       2.190 -14.213  -3.110  1.00 97.43           C  
+ATOM   1975  CG  PRO A 356       3.385 -13.967  -3.954  1.00101.65           C  
+ATOM   1976  CD  PRO A 356       3.609 -15.148  -4.842  1.00 98.96           C  
+ATOM   1977  N   SER A 357      -0.019 -15.998  -4.457  1.00 96.92           N  
+ATOM   1978  CA  SER A 357      -1.377 -16.476  -4.652  1.00 94.42           C  
+ATOM   1979  C   SER A 357      -1.501 -17.964  -4.370  1.00 94.06           C  
+ATOM   1980  O   SER A 357      -2.630 -18.446  -4.228  1.00 94.03           O  
+ATOM   1981  CB  SER A 357      -1.855 -16.194  -6.072  1.00 92.68           C  
+ATOM   1982  OG  SER A 357      -1.301 -17.140  -6.964  1.00 92.26           O  
+ATOM   1983  N   LYS A 358      -0.396 -18.711  -4.330  1.00 91.85           N  
+ATOM   1984  CA  LYS A 358      -0.501 -20.152  -4.126  1.00 90.21           C  
+ATOM   1985  C   LYS A 358       0.617 -20.715  -3.247  1.00 92.47           C  
+ATOM   1986  O   LYS A 358       1.192 -21.765  -3.542  1.00 88.28           O  
+ATOM   1987  CB  LYS A 358      -0.569 -20.870  -5.469  1.00 89.84           C  
+ATOM   1988  CG  LYS A 358      -1.850 -20.499  -6.182  1.00 94.73           C  
+ATOM   1989  CD  LYS A 358      -2.031 -21.274  -7.453  1.00 93.82           C  
+ATOM   1990  CE  LYS A 358      -2.264 -22.712  -7.030  1.00 94.42           C  
+ATOM   1991  NZ  LYS A 358      -3.504 -22.768  -6.213  1.00100.97           N  
+ATOM   1992  N   ASP A 359       0.927 -20.029  -2.143  1.00 94.22           N  
+ATOM   1993  CA  ASP A 359       1.785 -20.536  -1.066  1.00 91.67           C  
+ATOM   1994  C   ASP A 359       0.973 -20.705   0.202  1.00 93.00           C  
+ATOM   1995  O   ASP A 359       0.613 -19.704   0.828  1.00 93.97           O  
+ATOM   1996  CB  ASP A 359       2.957 -19.603  -0.775  1.00 94.12           C  
+ATOM   1997  CG  ASP A 359       3.765 -20.049   0.457  1.00 99.31           C  
+ATOM   1998  OD1 ASP A 359       4.484 -21.069   0.392  1.00 99.42           O  
+ATOM   1999  OD2 ASP A 359       3.694 -19.351   1.495  1.00100.96           O  
+ATOM   2000  N   ASP A 360       0.727 -21.959   0.605  1.00 92.13           N  
+ATOM   2001  CA  ASP A 360      -0.108 -22.246   1.767  1.00 87.25           C  
+ATOM   2002  C   ASP A 360       0.384 -23.481   2.499  1.00 82.40           C  
+ATOM   2003  O   ASP A 360       0.970 -24.393   1.908  1.00 80.19           O  
+ATOM   2004  CB  ASP A 360      -1.554 -22.497   1.375  1.00 88.42           C  
+ATOM   2005  CG  ASP A 360      -2.131 -21.386   0.528  1.00 97.78           C  
+ATOM   2006  OD1 ASP A 360      -1.569 -20.276   0.461  1.00 98.46           O  
+ATOM   2007  OD2 ASP A 360      -3.159 -21.638  -0.120  1.00105.71           O  
+ATOM   2008  N   PHE A 361       0.109 -23.503   3.801  1.00 80.72           N  
+ATOM   2009  CA  PHE A 361       0.369 -24.668   4.637  1.00 77.38           C  
+ATOM   2010  C   PHE A 361      -0.422 -24.580   5.935  1.00 74.99           C  
+ATOM   2011  O   PHE A 361      -0.099 -23.755   6.796  1.00 77.63           O  
+ATOM   2012  CB  PHE A 361       1.863 -24.787   4.933  1.00 76.51           C  
+ATOM   2013  CG  PHE A 361       2.213 -25.961   5.777  1.00 71.80           C  
+ATOM   2014  CD1 PHE A 361       2.229 -25.863   7.158  1.00 70.91           C  
+ATOM   2015  CD2 PHE A 361       2.501 -27.177   5.190  1.00 68.62           C  
+ATOM   2016  CE1 PHE A 361       2.547 -26.963   7.932  1.00 69.02           C  
+ATOM   2017  CE2 PHE A 361       2.818 -28.279   5.951  1.00 69.42           C  
+ATOM   2018  CZ  PHE A 361       2.844 -28.175   7.324  1.00 69.20           C  
+ATOM   2019  N   ASP A 362      -1.431 -25.433   6.108  1.00 70.26           N  
+ATOM   2020  CA  ASP A 362      -2.285 -25.400   7.293  1.00 70.72           C  
+ATOM   2021  C   ASP A 362      -2.144 -26.718   8.047  1.00 69.93           C  
+ATOM   2022  O   ASP A 362      -2.548 -27.769   7.537  1.00 70.97           O  
+ATOM   2023  CB  ASP A 362      -3.741 -25.151   6.908  1.00 68.80           C  
+ATOM   2024  CG  ASP A 362      -4.613 -24.820   8.112  1.00 79.13           C  
+ATOM   2025  OD1 ASP A 362      -5.303 -23.771   8.068  1.00 84.56           O  
+ATOM   2026  OD2 ASP A 362      -4.592 -25.601   9.106  1.00 78.09           O  
+ATOM   2027  N   ARG A 363      -1.592 -26.665   9.261  1.00 66.44           N  
+ATOM   2028  CA  ARG A 363      -1.452 -27.839  10.114  1.00 64.27           C  
+ATOM   2029  C   ARG A 363      -2.304 -27.672  11.361  1.00 65.87           C  
+ATOM   2030  O   ARG A 363      -2.133 -26.707  12.113  1.00 70.57           O  
+ATOM   2031  CB  ARG A 363      -0.002 -28.070  10.519  1.00 65.16           C  
+ATOM   2032  CG  ARG A 363       0.129 -29.173  11.538  1.00 66.32           C  
+ATOM   2033  CD  ARG A 363       1.570 -29.505  11.849  1.00 67.77           C  
+ATOM   2034  NE  ARG A 363       2.307 -28.317  12.251  1.00 67.02           N  
+ATOM   2035  CZ  ARG A 363       3.427 -27.901  11.673  1.00 65.61           C  
+ATOM   2036  NH1 ARG A 363       3.973 -28.621  10.705  1.00 68.34           N  
+ATOM   2037  NH2 ARG A 363       4.035 -26.799  12.099  1.00 65.87           N  
+ATOM   2038  N   THR A 364      -3.209 -28.610  11.587  1.00 63.94           N  
+ATOM   2039  CA  THR A 364      -3.970 -28.672  12.822  1.00 62.66           C  
+ATOM   2040  C   THR A 364      -3.620 -29.981  13.496  1.00 60.19           C  
+ATOM   2041  O   THR A 364      -3.700 -31.040  12.869  1.00 61.63           O  
+ATOM   2042  CB  THR A 364      -5.471 -28.600  12.557  1.00 62.91           C  
+ATOM   2043  OG1 THR A 364      -5.759 -27.450  11.751  1.00 63.64           O  
+ATOM   2044  CG2 THR A 364      -6.243 -28.536  13.855  1.00 63.44           C  
+ATOM   2045  N   GLN A 365      -3.211 -29.917  14.751  1.00 60.75           N  
+ATOM   2046  CA  GLN A 365      -2.928 -31.126  15.501  1.00 59.08           C  
+ATOM   2047  C   GLN A 365      -3.618 -31.051  16.850  1.00 59.45           C  
+ATOM   2048  O   GLN A 365      -3.404 -30.101  17.611  1.00 60.10           O  
+ATOM   2049  CB  GLN A 365      -1.435 -31.328  15.675  1.00 62.10           C  
+ATOM   2050  CG  GLN A 365      -0.705 -30.134  16.117  1.00 67.61           C  
+ATOM   2051  CD  GLN A 365       0.785 -30.322  15.933  1.00 67.34           C  
+ATOM   2052  OE1 GLN A 365       1.346 -29.977  14.892  1.00 67.74           O  
+ATOM   2053  NE2 GLN A 365       1.430 -30.902  16.932  1.00 64.82           N  
+ATOM   2054  N   ARG A 366      -4.451 -32.046  17.134  1.00 58.62           N  
+ATOM   2055  CA  ARG A 366      -5.113 -32.198  18.416  1.00 58.23           C  
+ATOM   2056  C   ARG A 366      -4.580 -33.465  19.065  1.00 58.01           C  
+ATOM   2057  O   ARG A 366      -4.400 -34.479  18.388  1.00 58.27           O  
+ATOM   2058  CB  ARG A 366      -6.628 -32.310  18.232  1.00 63.95           C  
+ATOM   2059  CG  ARG A 366      -7.244 -31.279  17.297  1.00 67.65           C  
+ATOM   2060  CD  ARG A 366      -8.792 -31.303  17.374  1.00 71.71           C  
+ATOM   2061  NE  ARG A 366      -9.421 -30.723  16.186  1.00 72.83           N  
+ATOM   2062  CZ  ARG A 366      -9.216 -31.157  14.946  1.00 78.00           C  
+ATOM   2063  NH1 ARG A 366      -8.379 -32.169  14.726  1.00 74.46           N  
+ATOM   2064  NH2 ARG A 366      -9.838 -30.571  13.923  1.00 78.03           N  
+ATOM   2065  N   MET A 367      -4.337 -33.412  20.372  1.00 61.33           N  
+ATOM   2066  CA  MET A 367      -3.822 -34.565  21.093  1.00 57.08           C  
+ATOM   2067  C   MET A 367      -4.485 -34.641  22.456  1.00 58.83           C  
+ATOM   2068  O   MET A 367      -4.910 -33.620  22.995  1.00 64.14           O  
+ATOM   2069  CB  MET A 367      -2.332 -34.471  21.314  1.00 52.02           C  
+ATOM   2070  CG  MET A 367      -1.550 -34.340  20.110  1.00 54.54           C  
+ATOM   2071  SD  MET A 367       0.134 -34.418  20.670  1.00 65.14           S  
+ATOM   2072  CE  MET A 367       0.315 -33.077  21.829  1.00 68.00           C  
+ATOM   2073  N   PHE A 368      -4.575 -35.850  23.019  1.00 55.35           N  
+ATOM   2074  CA  PHE A 368      -4.643 -35.871  24.476  1.00 64.04           C  
+ATOM   2075  C   PHE A 368      -4.150 -37.226  24.960  1.00 59.37           C  
+ATOM   2076  O   PHE A 368      -4.125 -38.212  24.207  1.00 52.41           O  
+ATOM   2077  CB  PHE A 368      -6.057 -35.707  25.007  1.00 69.37           C  
+ATOM   2078  CG  PHE A 368      -6.756 -37.009  25.203  1.00 66.79           C  
+ATOM   2079  CD1 PHE A 368      -7.211 -37.734  24.134  1.00 63.78           C  
+ATOM   2080  CD2 PHE A 368      -7.073 -37.441  26.507  1.00 70.39           C  
+ATOM   2081  CE1 PHE A 368      -7.866 -38.942  24.327  1.00 67.44           C  
+ATOM   2082  CE2 PHE A 368      -7.766 -38.639  26.719  1.00 69.42           C  
+ATOM   2083  CZ  PHE A 368      -8.160 -39.395  25.614  1.00 72.38           C  
+ATOM   2084  N   GLY A 369      -3.847 -37.280  26.250  1.00 56.59           N  
+ATOM   2085  CA  GLY A 369      -3.500 -38.550  26.845  1.00 56.02           C  
+ATOM   2086  C   GLY A 369      -3.446 -38.438  28.345  1.00 58.13           C  
+ATOM   2087  O   GLY A 369      -3.953 -37.491  28.934  1.00 61.08           O  
+ATOM   2088  N   TYR A 370      -2.817 -39.420  28.965  1.00 57.67           N  
+ATOM   2089  CA  TYR A 370      -2.764 -39.467  30.414  1.00 57.46           C  
+ATOM   2090  C   TYR A 370      -1.628 -40.388  30.783  1.00 61.19           C  
+ATOM   2091  O   TYR A 370      -1.250 -41.271  30.003  1.00 62.19           O  
+ATOM   2092  CB  TYR A 370      -4.047 -40.012  31.010  1.00 60.41           C  
+ATOM   2093  CG  TYR A 370      -4.286 -41.463  30.615  1.00 58.60           C  
+ATOM   2094  CD1 TYR A 370      -3.632 -42.531  31.263  1.00 58.05           C  
+ATOM   2095  CD2 TYR A 370      -5.228 -41.772  29.652  1.00 58.66           C  
+ATOM   2096  CE1 TYR A 370      -3.893 -43.863  30.902  1.00 57.41           C  
+ATOM   2097  CE2 TYR A 370      -5.491 -43.078  29.292  1.00 58.46           C  
+ATOM   2098  CZ  TYR A 370      -4.830 -44.122  29.920  1.00 62.18           C  
+ATOM   2099  OH  TYR A 370      -5.108 -45.422  29.560  1.00 66.98           O  
+ATOM   2100  N   GLN A 371      -1.146 -40.243  32.004  1.00 65.62           N  
+ATOM   2101  CA  GLN A 371      -0.027 -41.063  32.393  1.00 63.34           C  
+ATOM   2102  C   GLN A 371      -0.419 -41.518  33.780  1.00 62.52           C  
+ATOM   2103  O   GLN A 371      -0.513 -40.698  34.699  1.00 61.90           O  
+ATOM   2104  CB  GLN A 371       1.219 -40.223  32.440  1.00 61.69           C  
+ATOM   2105  CG  GLN A 371       1.186 -39.157  31.349  1.00 61.03           C  
+ATOM   2106  CD  GLN A 371       2.503 -38.584  31.164  1.00 69.08           C  
+ATOM   2107  OE1 GLN A 371       3.472 -39.109  31.743  1.00 74.14           O  
+ATOM   2108  NE2 GLN A 371       2.580 -37.399  30.497  1.00 70.42           N  
+ATOM   2109  N   LEU A 372      -0.736 -42.776  33.916  1.00 60.93           N  
+ATOM   2110  CA  LEU A 372      -1.188 -43.316  35.175  1.00 58.41           C  
+ATOM   2111  C   LEU A 372      -0.008 -43.928  35.911  1.00 59.05           C  
+ATOM   2112  O   LEU A 372       0.640 -44.851  35.402  1.00 56.65           O  
+ATOM   2113  CB  LEU A 372      -2.267 -44.341  34.894  1.00 59.88           C  
+ATOM   2114  CG  LEU A 372      -2.786 -45.060  36.097  1.00 63.17           C  
+ATOM   2115  CD1 LEU A 372      -3.720 -44.148  36.880  1.00 65.05           C  
+ATOM   2116  CD2 LEU A 372      -3.497 -46.321  35.573  1.00 64.74           C  
+ATOM   2117  N   GLU A 373       0.263 -43.419  37.101  1.00 66.31           N  
+ATOM   2118  CA  GLU A 373       1.394 -43.895  37.926  1.00 65.46           C  
+ATOM   2119  C   GLU A 373       0.856 -44.613  39.155  1.00 66.64           C  
+ATOM   2120  O   GLU A 373       0.198 -43.981  39.936  1.00 70.94           O  
+ATOM   2121  CB  GLU A 373       2.214 -42.683  38.340  1.00 64.95           C  
+ATOM   2122  CG  GLU A 373       2.772 -41.949  37.151  1.00 67.81           C  
+ATOM   2123  CD  GLU A 373       2.796 -40.449  37.289  1.00 74.59           C  
+ATOM   2124  OE1 GLU A 373       3.735 -39.922  37.874  1.00 70.10           O  
+ATOM   2125  OE2 GLU A 373       1.859 -39.822  36.814  1.00 75.92           O  
+ATOM   2126  N   HIS A 374       1.107 -45.903  39.276  1.00 66.66           N  
+ATOM   2127  CA  HIS A 374       0.614 -46.606  40.477  1.00 70.53           C  
+ATOM   2128  C   HIS A 374       1.754 -47.327  41.196  1.00 70.68           C  
+ATOM   2129  O   HIS A 374       2.292 -48.258  40.644  1.00 69.50           O  
+ATOM   2130  CB  HIS A 374      -0.528 -47.553  40.104  1.00 66.78           C  
+ATOM   2131  CG  HIS A 374      -0.959 -48.370  41.260  1.00 74.10           C  
+ATOM   2132  ND1 HIS A 374      -1.421 -47.807  42.411  1.00 80.11           N  
+ATOM   2133  CD2 HIS A 374      -0.939 -49.693  41.467  1.00 75.94           C  
+ATOM   2134  CE1 HIS A 374      -1.677 -48.753  43.273  1.00 76.79           C  
+ATOM   2135  NE2 HIS A 374      -1.394 -49.909  42.720  1.00 79.18           N  
+ATOM   2136  N   ARG A 375       2.033 -46.945  42.437  1.00 71.80           N  
+ATOM   2137  CA  ARG A 375       3.091 -47.633  43.210  1.00 76.66           C  
+ATOM   2138  C   ARG A 375       2.446 -48.769  43.975  1.00 80.82           C  
+ATOM   2139  O   ARG A 375       1.496 -48.532  44.661  1.00 83.76           O  
+ATOM   2140  CB  ARG A 375       3.754 -46.730  44.250  1.00 83.39           C  
+ATOM   2141  CG  ARG A 375       4.609 -47.503  45.249  1.00 85.82           C  
+ATOM   2142  CD  ARG A 375       5.584 -46.740  46.111  1.00 93.23           C  
+ATOM   2143  NE  ARG A 375       4.982 -45.535  46.633  1.00 96.47           N  
+ATOM   2144  CZ  ARG A 375       5.510 -44.798  47.576  1.00 98.67           C  
+ATOM   2145  NH1 ARG A 375       6.661 -45.152  48.108  1.00 97.45           N  
+ATOM   2146  NH2 ARG A 375       4.889 -43.714  47.983  1.00100.05           N  
+ATOM   2147  N   ILE A 376       3.008 -49.948  43.873  1.00 79.21           N  
+ATOM   2148  CA  ILE A 376       2.466 -51.107  44.574  1.00 76.26           C  
+ATOM   2149  C   ILE A 376       3.144 -51.228  45.936  1.00 82.81           C  
+ATOM   2150  O   ILE A 376       2.512 -51.032  46.980  1.00 86.75           O  
+ATOM   2151  CB  ILE A 376       2.665 -52.376  43.722  1.00 77.08           C  
+ATOM   2152  CG1 ILE A 376       1.901 -52.260  42.401  1.00 75.71           C  
+ATOM   2153  CG2 ILE A 376       2.218 -53.602  44.461  1.00 76.81           C  
+ATOM   2154  CD1 ILE A 376       2.055 -53.487  41.506  1.00 73.89           C  
+ATOM   2155  N   ASP A 377       4.451 -51.482  45.930  1.00 82.45           N  
+ATOM   2156  CA  ASP A 377       5.260 -51.688  47.124  1.00 82.49           C  
+ATOM   2157  C   ASP A 377       6.332 -50.609  47.231  1.00 86.17           C  
+ATOM   2158  O   ASP A 377       6.413 -49.683  46.417  1.00 87.94           O  
+ATOM   2159  CB  ASP A 377       5.939 -53.063  47.105  1.00 82.58           C  
+ATOM   2160  CG  ASP A 377       4.965 -54.201  46.948  1.00 88.30           C  
+ATOM   2161  OD1 ASP A 377       5.397 -55.306  46.542  1.00 94.21           O  
+ATOM   2162  OD2 ASP A 377       3.774 -53.997  47.259  1.00 99.48           O  
+ATOM   2163  N   ASP A 378       7.181 -50.761  48.244  1.00 83.94           N  
+ATOM   2164  CA  ASP A 378       8.522 -50.237  48.105  1.00 79.61           C  
+ATOM   2165  C   ASP A 378       9.265 -50.951  46.971  1.00 80.35           C  
+ATOM   2166  O   ASP A 378      10.398 -50.578  46.646  1.00 89.27           O  
+ATOM   2167  CB  ASP A 378       9.270 -50.373  49.444  1.00 84.90           C  
+ATOM   2168  CG  ASP A 378       8.646 -49.524  50.563  1.00 93.27           C  
+ATOM   2169  OD1 ASP A 378       9.233 -49.453  51.673  1.00 93.77           O  
+ATOM   2170  OD2 ASP A 378       7.557 -48.946  50.337  1.00 93.96           O  
+ATOM   2171  N   VAL A 379       8.629 -51.935  46.329  1.00 71.01           N  
+ATOM   2172  CA  VAL A 379       9.298 -52.754  45.325  1.00 71.53           C  
+ATOM   2173  C   VAL A 379       8.673 -52.635  43.939  1.00 75.49           C  
+ATOM   2174  O   VAL A 379       9.373 -52.381  42.954  1.00 78.19           O  
+ATOM   2175  CB  VAL A 379       9.313 -54.229  45.750  1.00 72.31           C  
+ATOM   2176  CG1 VAL A 379       9.733 -55.080  44.559  1.00 69.85           C  
+ATOM   2177  CG2 VAL A 379      10.254 -54.429  46.908  1.00 74.17           C  
+ATOM   2178  N   TRP A 380       7.371 -52.859  43.825  1.00 72.70           N  
+ATOM   2179  CA  TRP A 380       6.745 -52.958  42.513  1.00 71.54           C  
+ATOM   2180  C   TRP A 380       6.030 -51.663  42.147  1.00 75.16           C  
+ATOM   2181  O   TRP A 380       5.154 -51.205  42.885  1.00 72.72           O  
+ATOM   2182  CB  TRP A 380       5.757 -54.122  42.491  1.00 73.42           C  
+ATOM   2183  CG  TRP A 380       6.411 -55.455  42.615  1.00 75.93           C  
+ATOM   2184  CD1 TRP A 380       6.696 -56.125  43.768  1.00 77.83           C  
+ATOM   2185  CD2 TRP A 380       6.860 -56.289  41.540  1.00 73.58           C  
+ATOM   2186  NE1 TRP A 380       7.297 -57.328  43.477  1.00 80.50           N  
+ATOM   2187  CE2 TRP A 380       7.408 -57.452  42.116  1.00 79.07           C  
+ATOM   2188  CE3 TRP A 380       6.855 -56.163  40.151  1.00 71.67           C  
+ATOM   2189  CZ2 TRP A 380       7.937 -58.485  41.348  1.00 75.92           C  
+ATOM   2190  CZ3 TRP A 380       7.378 -57.189  39.392  1.00 71.46           C  
+ATOM   2191  CH2 TRP A 380       7.911 -58.337  39.995  1.00 72.22           C  
+ATOM   2192  N   SER A 381       6.360 -51.112  40.974  1.00 75.22           N  
+ATOM   2193  CA  SER A 381       5.717 -49.885  40.436  1.00 69.30           C  
+ATOM   2194  C   SER A 381       5.211 -50.167  39.030  1.00 68.14           C  
+ATOM   2195  O   SER A 381       5.871 -50.875  38.330  1.00 71.03           O  
+ATOM   2196  CB  SER A 381       6.663 -48.756  40.378  1.00 68.28           C  
+ATOM   2197  OG  SER A 381       7.135 -48.436  41.663  1.00 84.82           O  
+ATOM   2198  N   ALA A 382       4.091 -49.583  38.637  1.00 64.14           N  
+ATOM   2199  CA  ALA A 382       3.586 -49.804  37.273  1.00 62.43           C  
+ATOM   2200  C   ALA A 382       3.192 -48.465  36.672  1.00 60.14           C  
+ATOM   2201  O   ALA A 382       2.966 -47.539  37.410  1.00 60.37           O  
+ATOM   2202  CB  ALA A 382       2.458 -50.786  37.288  1.00 60.26           C  
+ATOM   2203  N   ARG A 383       3.186 -48.373  35.356  1.00 55.15           N  
+ATOM   2204  CA  ARG A 383       2.861 -47.070  34.753  1.00 54.00           C  
+ATOM   2205  C   ARG A 383       2.249 -47.268  33.379  1.00 53.22           C  
+ATOM   2206  O   ARG A 383       2.664 -48.182  32.721  1.00 52.36           O  
+ATOM   2207  CB  ARG A 383       4.145 -46.257  34.604  1.00 53.76           C  
+ATOM   2208  CG  ARG A 383       3.920 -44.798  34.261  1.00 54.08           C  
+ATOM   2209  CD  ARG A 383       5.174 -44.034  33.981  1.00 57.75           C  
+ATOM   2210  NE  ARG A 383       4.858 -42.735  33.448  1.00 56.18           N  
+ATOM   2211  CZ  ARG A 383       5.248 -41.605  33.958  1.00 60.00           C  
+ATOM   2212  NH1 ARG A 383       5.990 -41.584  35.038  1.00 61.08           N  
+ATOM   2213  NH2 ARG A 383       4.893 -40.484  33.394  1.00 64.78           N  
+ATOM   2214  N   GLN A 384       1.253 -46.453  33.032  1.00 53.55           N  
+ATOM   2215  CA  GLN A 384       0.720 -46.477  31.670  1.00 52.66           C  
+ATOM   2216  C   GLN A 384       0.717 -45.074  31.088  1.00 53.15           C  
+ATOM   2217  O   GLN A 384      -0.027 -44.208  31.562  1.00 55.09           O  
+ATOM   2218  CB  GLN A 384      -0.692 -47.041  31.622  1.00 54.70           C  
+ATOM   2219  CG  GLN A 384      -1.234 -47.053  30.220  1.00 58.14           C  
+ATOM   2220  CD  GLN A 384      -2.380 -48.026  30.070  1.00 60.70           C  
+ATOM   2221  OE1 GLN A 384      -3.549 -47.635  30.099  1.00 60.09           O  
+ATOM   2222  NE2 GLN A 384      -2.053 -49.311  29.956  1.00 66.03           N  
+ATOM   2223  N   ASN A 385       1.523 -44.866  30.051  1.00 53.34           N  
+ATOM   2224  CA  ASN A 385       1.522 -43.647  29.258  1.00 50.72           C  
+ATOM   2225  C   ASN A 385       0.733 -43.895  27.992  1.00 51.84           C  
+ATOM   2226  O   ASN A 385       0.882 -44.941  27.355  1.00 51.03           O  
+ATOM   2227  CB  ASN A 385       2.932 -43.232  28.861  1.00 53.35           C  
+ATOM   2228  CG  ASN A 385       3.747 -42.869  30.027  1.00 54.75           C  
+ATOM   2229  OD1 ASN A 385       3.207 -42.439  31.044  1.00 56.19           O  
+ATOM   2230  ND2 ASN A 385       5.054 -43.074  29.926  1.00 55.00           N  
+ATOM   2231  N   PHE A 386      -0.080 -42.914  27.616  1.00 54.65           N  
+ATOM   2232  CA  PHE A 386      -0.965 -43.023  26.466  1.00 49.52           C  
+ATOM   2233  C   PHE A 386      -1.206 -41.632  25.897  1.00 52.09           C  
+ATOM   2234  O   PHE A 386      -1.223 -40.640  26.638  1.00 54.85           O  
+ATOM   2235  CB  PHE A 386      -2.285 -43.682  26.868  1.00 51.74           C  
+ATOM   2236  CG  PHE A 386      -3.400 -43.489  25.879  1.00 51.96           C  
+ATOM   2237  CD1 PHE A 386      -4.414 -42.571  26.126  1.00 52.65           C  
+ATOM   2238  CD2 PHE A 386      -3.460 -44.257  24.723  1.00 52.13           C  
+ATOM   2239  CE1 PHE A 386      -5.466 -42.408  25.219  1.00 53.39           C  
+ATOM   2240  CE2 PHE A 386      -4.494 -44.094  23.813  1.00 51.30           C  
+ATOM   2241  CZ  PHE A 386      -5.502 -43.169  24.065  1.00 53.39           C  
+ATOM   2242  N   ARG A 387      -1.348 -41.570  24.575  1.00 49.96           N  
+ATOM   2243  CA  ARG A 387      -1.647 -40.347  23.847  1.00 51.47           C  
+ATOM   2244  C   ARG A 387      -2.333 -40.709  22.548  1.00 51.18           C  
+ATOM   2245  O   ARG A 387      -1.895 -41.647  21.877  1.00 49.92           O  
+ATOM   2246  CB  ARG A 387      -0.383 -39.544  23.510  1.00 46.52           C  
+ATOM   2247  CG  ARG A 387      -0.694 -38.108  23.048  1.00 45.77           C  
+ATOM   2248  CD  ARG A 387       0.576 -37.275  22.771  1.00 46.95           C  
+ATOM   2249  NE  ARG A 387       1.679 -38.000  22.132  1.00 47.37           N  
+ATOM   2250  CZ  ARG A 387       2.858 -38.210  22.720  1.00 48.97           C  
+ATOM   2251  NH1 ARG A 387       3.068 -37.794  23.966  1.00 47.40           N  
+ATOM   2252  NH2 ARG A 387       3.835 -38.855  22.076  1.00 49.63           N  
+ATOM   2253  N   TYR A 388      -3.376 -39.951  22.179  1.00 49.97           N  
+ATOM   2254  CA  TYR A 388      -3.994 -40.069  20.864  1.00 51.54           C  
+ATOM   2255  C   TYR A 388      -3.814 -38.757  20.091  1.00 51.89           C  
+ATOM   2256  O   TYR A 388      -3.722 -37.673  20.684  1.00 51.56           O  
+ATOM   2257  CB  TYR A 388      -5.489 -40.456  20.968  1.00 54.34           C  
+ATOM   2258  CG  TYR A 388      -6.157 -40.589  19.608  1.00 55.41           C  
+ATOM   2259  CD1 TYR A 388      -6.047 -41.762  18.863  1.00 57.01           C  
+ATOM   2260  CD2 TYR A 388      -6.898 -39.539  19.063  1.00 58.59           C  
+ATOM   2261  CE1 TYR A 388      -6.651 -41.880  17.596  1.00 52.32           C  
+ATOM   2262  CE2 TYR A 388      -7.512 -39.649  17.789  1.00 58.02           C  
+ATOM   2263  CZ  TYR A 388      -7.377 -40.822  17.061  1.00 53.73           C  
+ATOM   2264  OH  TYR A 388      -7.974 -40.960  15.810  1.00 64.49           O  
+ATOM   2265  N   LEU A 389      -3.686 -38.860  18.767  1.00 51.13           N  
+ATOM   2266  CA  LEU A 389      -3.334 -37.720  17.932  1.00 53.27           C  
+ATOM   2267  C   LEU A 389      -4.195 -37.727  16.693  1.00 52.40           C  
+ATOM   2268  O   LEU A 389      -4.625 -38.786  16.237  1.00 50.81           O  
+ATOM   2269  CB  LEU A 389      -1.861 -37.736  17.517  1.00 55.30           C  
+ATOM   2270  CG  LEU A 389      -1.354 -36.854  16.367  1.00 48.16           C  
+ATOM   2271  CD1 LEU A 389      -1.205 -35.416  16.828  1.00 46.13           C  
+ATOM   2272  CD2 LEU A 389       0.006 -37.349  15.826  1.00 48.03           C  
+ATOM   2273  N   ASP A 390      -4.457 -36.525  16.182  1.00 56.58           N  
+ATOM   2274  CA  ASP A 390      -5.372 -36.302  15.066  1.00 57.62           C  
+ATOM   2275  C   ASP A 390      -4.962 -34.987  14.423  1.00 61.01           C  
+ATOM   2276  O   ASP A 390      -5.216 -33.916  14.994  1.00 62.83           O  
+ATOM   2277  CB  ASP A 390      -6.830 -36.256  15.526  1.00 56.08           C  
+ATOM   2278  CG  ASP A 390      -7.790 -36.143  14.371  1.00 62.94           C  
+ATOM   2279  OD1 ASP A 390      -7.601 -35.182  13.586  1.00 62.78           O  
+ATOM   2280  OD2 ASP A 390      -8.730 -36.983  14.277  1.00 66.78           O  
+ATOM   2281  N   SER A 391      -4.358 -35.072  13.236  1.00 57.03           N  
+ATOM   2282  CA  SER A 391      -3.754 -33.923  12.597  1.00 53.51           C  
+ATOM   2283  C   SER A 391      -4.300 -33.780  11.194  1.00 59.17           C  
+ATOM   2284  O   SER A 391      -4.375 -34.751  10.438  1.00 56.69           O  
+ATOM   2285  CB  SER A 391      -2.264 -34.054  12.492  1.00 54.33           C  
+ATOM   2286  OG  SER A 391      -1.985 -34.914  11.407  1.00 65.12           O  
+ATOM   2287  N   ASP A 392      -4.635 -32.556  10.850  1.00 61.94           N  
+ATOM   2288  CA  ASP A 392      -4.999 -32.182   9.503  1.00 55.71           C  
+ATOM   2289  C   ASP A 392      -3.854 -31.370   8.951  1.00 60.02           C  
+ATOM   2290  O   ASP A 392      -3.403 -30.424   9.605  1.00 61.47           O  
+ATOM   2291  CB  ASP A 392      -6.284 -31.387   9.526  1.00 55.95           C  
+ATOM   2292  CG  ASP A 392      -7.458 -32.276   9.479  1.00 66.83           C  
+ATOM   2293  OD1 ASP A 392      -7.508 -33.083   8.534  1.00 77.34           O  
+ATOM   2294  OD2 ASP A 392      -8.276 -32.241  10.413  1.00 76.01           O  
+ATOM   2295  N   VAL A 393      -3.343 -31.782   7.797  1.00 60.51           N  
+ATOM   2296  CA  VAL A 393      -2.321 -31.028   7.092  1.00 59.02           C  
+ATOM   2297  C   VAL A 393      -2.883 -30.597   5.752  1.00 60.85           C  
+ATOM   2298  O   VAL A 393      -3.842 -31.173   5.234  1.00 63.33           O  
+ATOM   2299  CB  VAL A 393      -1.021 -31.816   6.914  1.00 59.50           C  
+ATOM   2300  CG1 VAL A 393      -0.038 -31.010   6.075  1.00 60.61           C  
+ATOM   2301  CG2 VAL A 393      -0.449 -32.138   8.276  1.00 61.93           C  
+ATOM   2302  N   ASP A 394      -2.309 -29.525   5.206  1.00 66.86           N  
+ATOM   2303  CA  ASP A 394      -2.993 -28.824   4.125  1.00 66.25           C  
+ATOM   2304  C   ASP A 394      -2.008 -27.940   3.352  1.00 66.50           C  
+ATOM   2305  O   ASP A 394      -1.652 -26.858   3.827  1.00 72.81           O  
+ATOM   2306  CB  ASP A 394      -4.110 -28.025   4.742  1.00 68.73           C  
+ATOM   2307  CG  ASP A 394      -5.266 -27.920   3.854  1.00 79.09           C  
+ATOM   2308  OD1 ASP A 394      -6.365 -28.319   4.301  1.00 81.76           O  
+ATOM   2309  OD2 ASP A 394      -5.068 -27.448   2.715  1.00 84.03           O  
+ATOM   2310  N   LEU A 395      -1.595 -28.376   2.169  1.00 61.80           N  
+ATOM   2311  CA  LEU A 395      -0.387 -27.840   1.558  1.00 66.66           C  
+ATOM   2312  C   LEU A 395      -0.661 -27.331   0.157  1.00 69.29           C  
+ATOM   2313  O   LEU A 395      -1.415 -27.940  -0.598  1.00 70.08           O  
+ATOM   2314  CB  LEU A 395       0.716 -28.907   1.479  1.00 62.54           C  
+ATOM   2315  CG  LEU A 395       2.104 -28.430   1.085  1.00 59.12           C  
+ATOM   2316  CD1 LEU A 395       2.761 -27.812   2.276  1.00 67.01           C  
+ATOM   2317  CD2 LEU A 395       2.904 -29.604   0.614  1.00 63.75           C  
+ATOM   2318  N   SER A 396      -0.011 -26.225  -0.205  1.00 72.65           N  
+ATOM   2319  CA  SER A 396       0.024 -25.820  -1.611  1.00 72.33           C  
+ATOM   2320  C   SER A 396       1.302 -25.010  -1.816  1.00 77.30           C  
+ATOM   2321  O   SER A 396       1.357 -23.830  -1.474  1.00 82.86           O  
+ATOM   2322  CB  SER A 396      -1.184 -25.025  -1.991  1.00 77.65           C  
+ATOM   2323  OG  SER A 396      -2.321 -25.820  -1.785  1.00 81.86           O  
+ATOM   2324  N   GLN A 397       2.309 -25.657  -2.369  1.00 74.18           N  
+ATOM   2325  CA  GLN A 397       3.606 -25.022  -2.487  1.00 77.35           C  
+ATOM   2326  C   GLN A 397       4.014 -25.037  -3.952  1.00 78.98           C  
+ATOM   2327  O   GLN A 397       3.974 -26.088  -4.605  1.00 75.68           O  
+ATOM   2328  CB  GLN A 397       4.629 -25.712  -1.581  1.00 76.59           C  
+ATOM   2329  CG  GLN A 397       5.767 -24.814  -1.159  1.00 78.57           C  
+ATOM   2330  CD  GLN A 397       6.851 -25.594  -0.507  1.00 76.48           C  
+ATOM   2331  OE1 GLN A 397       6.814 -26.822  -0.511  1.00 73.49           O  
+ATOM   2332  NE2 GLN A 397       7.859 -24.900   0.014  1.00 79.45           N  
+ATOM   2333  N   VAL A 398       4.345 -23.860  -4.474  1.00 81.72           N  
+ATOM   2334  CA  VAL A 398       5.000 -23.713  -5.765  1.00 79.60           C  
+ATOM   2335  C   VAL A 398       6.479 -23.540  -5.456  1.00 82.67           C  
+ATOM   2336  O   VAL A 398       6.876 -22.548  -4.832  1.00 84.35           O  
+ATOM   2337  CB  VAL A 398       4.470 -22.501  -6.532  1.00 81.48           C  
+ATOM   2338  CG1 VAL A 398       5.135 -22.438  -7.895  1.00 82.58           C  
+ATOM   2339  CG2 VAL A 398       2.949 -22.500  -6.582  1.00 82.23           C  
+ATOM   2340  N   TYR A 399       7.313 -24.483  -5.871  1.00 81.32           N  
+ATOM   2341  CA  TYR A 399       8.704 -24.445  -5.461  1.00 81.02           C  
+ATOM   2342  C   TYR A 399       9.632 -24.457  -6.663  1.00 82.70           C  
+ATOM   2343  O   TYR A 399       9.343 -25.063  -7.699  1.00 83.17           O  
+ATOM   2344  CB  TYR A 399       9.037 -25.604  -4.532  1.00 78.77           C  
+ATOM   2345  CG  TYR A 399       8.930 -26.960  -5.176  1.00 75.22           C  
+ATOM   2346  CD1 TYR A 399      10.063 -27.671  -5.510  1.00 78.95           C  
+ATOM   2347  CD2 TYR A 399       7.698 -27.540  -5.429  1.00 75.00           C  
+ATOM   2348  CE1 TYR A 399       9.984 -28.916  -6.086  1.00 78.45           C  
+ATOM   2349  CE2 TYR A 399       7.606 -28.792  -6.003  1.00 73.88           C  
+ATOM   2350  CZ  TYR A 399       8.758 -29.474  -6.331  1.00 74.92           C  
+ATOM   2351  OH  TYR A 399       8.698 -30.722  -6.904  1.00 73.05           O  
+ATOM   2352  N   ALA A 400      10.753 -23.767  -6.502  1.00 84.15           N  
+ATOM   2353  CA  ALA A 400      11.782 -23.725  -7.524  1.00 85.39           C  
+ATOM   2354  C   ALA A 400      12.575 -25.020  -7.489  1.00 84.83           C  
+ATOM   2355  O   ALA A 400      13.192 -25.341  -6.470  1.00 86.90           O  
+ATOM   2356  CB  ALA A 400      12.699 -22.531  -7.285  1.00 88.03           C  
+ATOM   2357  N   TYR A 401      12.580 -25.761  -8.602  1.00 88.28           N  
+ATOM   2358  CA  TYR A 401      13.354 -27.006  -8.673  1.00 91.21           C  
+ATOM   2359  C   TYR A 401      14.093 -27.041 -10.001  1.00 96.05           C  
+ATOM   2360  O   TYR A 401      13.642 -27.666 -10.963  1.00101.33           O  
+ATOM   2361  CB  TYR A 401      12.445 -28.219  -8.507  1.00 93.19           C  
+ATOM   2362  CG  TYR A 401      13.059 -29.575  -8.824  1.00 96.40           C  
+ATOM   2363  CD1 TYR A 401      14.371 -29.873  -8.474  1.00 98.75           C  
+ATOM   2364  CD2 TYR A 401      12.277 -30.607  -9.332  1.00 98.69           C  
+ATOM   2365  CE1 TYR A 401      14.913 -31.134  -8.706  1.00 99.82           C  
+ATOM   2366  CE2 TYR A 401      12.807 -31.870  -9.559  1.00103.87           C  
+ATOM   2367  CZ  TYR A 401      14.125 -32.127  -9.243  1.00103.05           C  
+ATOM   2368  OH  TYR A 401      14.654 -33.378  -9.475  1.00106.41           O  
+ATOM   2369  N   GLY A 402      15.266 -26.413 -10.023  1.00 95.73           N  
+ATOM   2370  CA  GLY A 402      16.067 -26.386 -11.228  1.00 98.33           C  
+ATOM   2371  C   GLY A 402      16.196 -25.034 -11.913  1.00103.91           C  
+ATOM   2372  O   GLY A 402      15.447 -24.088 -11.645  1.00104.26           O  
+ATOM   2373  N   TRP A 403      17.150 -24.946 -12.825  1.00101.78           N  
+ATOM   2374  CA  TRP A 403      17.370 -23.756 -13.622  1.00104.40           C  
+ATOM   2375  C   TRP A 403      16.735 -23.981 -14.983  1.00108.94           C  
+ATOM   2376  O   TRP A 403      17.076 -24.950 -15.668  1.00112.28           O  
+ATOM   2377  CB  TRP A 403      18.863 -23.493 -13.770  1.00111.70           C  
+ATOM   2378  CG  TRP A 403      19.398 -22.559 -12.765  1.00111.93           C  
+ATOM   2379  CD1 TRP A 403      20.466 -22.765 -11.948  1.00109.90           C  
+ATOM   2380  CD2 TRP A 403      18.906 -21.251 -12.470  1.00113.34           C  
+ATOM   2381  NE1 TRP A 403      20.664 -21.668 -11.149  1.00112.86           N  
+ATOM   2382  CE2 TRP A 403      19.721 -20.721 -11.453  1.00115.34           C  
+ATOM   2383  CE3 TRP A 403      17.852 -20.476 -12.967  1.00114.27           C  
+ATOM   2384  CZ2 TRP A 403      19.515 -19.448 -10.918  1.00118.86           C  
+ATOM   2385  CZ3 TRP A 403      17.649 -19.207 -12.436  1.00116.34           C  
+ATOM   2386  CH2 TRP A 403      18.478 -18.709 -11.423  1.00117.02           C  
+ATOM   2387  N   SER A 404      15.812 -23.102 -15.372  1.00111.02           N  
+ATOM   2388  CA  SER A 404      15.211 -23.232 -16.694  1.00107.52           C  
+ATOM   2389  C   SER A 404      16.300 -23.418 -17.733  1.00109.22           C  
+ATOM   2390  O   SER A 404      17.106 -22.512 -17.950  1.00113.54           O  
+ATOM   2391  CB  SER A 404      14.370 -22.015 -17.049  1.00112.66           C  
+ATOM   2392  OG  SER A 404      13.680 -22.238 -18.265  1.00118.14           O  
+ATOM   2393  N   ALA A 405      16.319 -24.572 -18.398  1.00110.03           N  
+ATOM   2394  CA  ALA A 405      17.352 -24.827 -19.392  1.00110.85           C  
+ATOM   2395  C   ALA A 405      17.343 -23.800 -20.500  1.00119.11           C  
+ATOM   2396  O   ALA A 405      18.347 -23.669 -21.214  1.00121.32           O  
+ATOM   2397  CB  ALA A 405      17.188 -26.211 -20.011  1.00106.93           C  
+ATOM   2398  N   SER A 406      16.233 -23.092 -20.686  1.00124.48           N  
+ATOM   2399  CA  SER A 406      16.198 -22.032 -21.681  1.00125.93           C  
+ATOM   2400  C   SER A 406      16.316 -20.637 -21.080  1.00130.70           C  
+ATOM   2401  O   SER A 406      17.265 -19.912 -21.385  1.00127.63           O  
+ATOM   2402  CB  SER A 406      14.897 -22.157 -22.480  1.00121.02           C  
+ATOM   2403  OG  SER A 406      13.799 -21.747 -21.688  1.00125.76           O  
+ATOM   2404  N   GLU A 407      15.378 -20.258 -20.213  1.00136.41           N  
+ATOM   2405  CA  GLU A 407      15.263 -18.853 -19.840  1.00136.61           C  
+ATOM   2406  C   GLU A 407      16.417 -18.542 -18.881  1.00139.06           C  
+ATOM   2407  O   GLU A 407      16.647 -19.309 -17.930  1.00132.99           O  
+ATOM   2408  CB  GLU A 407      13.911 -18.569 -19.184  1.00135.65           C  
+ATOM   2409  CG  GLU A 407      12.701 -19.074 -19.998  1.00133.11           C  
+ATOM   2410  CD  GLU A 407      11.360 -18.676 -19.394  1.00134.52           C  
+ATOM   2411  OE1 GLU A 407      11.357 -17.850 -18.450  1.00133.12           O  
+ATOM   2412  OE2 GLU A 407      10.347 -19.348 -19.723  1.00132.45           O  
+ATOM   2413  N   PRO A 408      17.177 -17.463 -19.092  1.00130.87           N  
+ATOM   2414  CA  PRO A 408      18.488 -17.395 -18.423  1.00128.18           C  
+ATOM   2415  C   PRO A 408      18.390 -17.310 -16.911  1.00125.85           C  
+ATOM   2416  O   PRO A 408      19.026 -18.097 -16.201  1.00116.94           O  
+ATOM   2417  CB  PRO A 408      19.106 -16.129 -19.034  1.00127.06           C  
+ATOM   2418  CG  PRO A 408      18.367 -15.953 -20.341  1.00125.59           C  
+ATOM   2419  CD  PRO A 408      16.959 -16.279 -19.936  1.00128.80           C  
+ATOM   2420  N   ASN A 409      17.624 -16.357 -16.393  1.00129.28           N  
+ATOM   2421  CA  ASN A 409      17.566 -16.165 -14.922  1.00121.86           C  
+ATOM   2422  C   ASN A 409      16.219 -16.602 -14.354  1.00117.40           C  
+ATOM   2423  O   ASN A 409      15.709 -15.933 -13.441  1.00115.12           O  
+ATOM   2424  CB  ASN A 409      17.811 -14.709 -14.545  1.00124.65           C  
+ATOM   2425  CG  ASN A 409      18.912 -14.081 -15.364  1.00127.82           C  
+ATOM   2426  OD1 ASN A 409      19.895 -14.738 -15.695  1.00126.11           O  
+ATOM   2427  ND2 ASN A 409      18.747 -12.814 -15.699  1.00126.75           N  
+ATOM   2428  N   LYS A 410      15.643 -17.653 -14.916  1.00116.80           N  
+ATOM   2429  CA  LYS A 410      14.380 -18.156 -14.383  1.00115.31           C  
+ATOM   2430  C   LYS A 410      14.492 -19.615 -13.950  1.00108.10           C  
+ATOM   2431  O   LYS A 410      15.164 -20.432 -14.592  1.00110.39           O  
+ATOM   2432  CB  LYS A 410      13.215 -17.959 -15.395  1.00116.48           C  
+ATOM   2433  CG  LYS A 410      12.553 -16.574 -15.214  1.00112.61           C  
+ATOM   2434  CD  LYS A 410      11.638 -16.113 -16.347  1.00115.66           C  
+ATOM   2435  CE  LYS A 410      10.834 -14.864 -15.942  1.00114.68           C  
+ATOM   2436  NZ  LYS A 410      11.365 -13.590 -16.548  1.00114.96           N  
+ATOM   2437  N   LEU A 411      13.851 -19.900 -12.824  1.00106.02           N  
+ATOM   2438  CA  LEU A 411      13.899 -21.192 -12.158  1.00102.48           C  
+ATOM   2439  C   LEU A 411      12.708 -22.009 -12.629  1.00101.63           C  
+ATOM   2440  O   LEU A 411      11.560 -21.583 -12.453  1.00103.51           O  
+ATOM   2441  CB  LEU A 411      13.812 -20.987 -10.647  1.00100.35           C  
+ATOM   2442  CG  LEU A 411      14.912 -20.258  -9.878  1.00102.21           C  
+ATOM   2443  CD1 LEU A 411      14.478 -19.980  -8.433  1.00 97.91           C  
+ATOM   2444  CD2 LEU A 411      16.155 -21.116  -9.901  1.00103.82           C  
+ATOM   2445  N   ASN A 412      12.952 -23.173 -13.214  1.00100.19           N  
+ATOM   2446  CA  ASN A 412      11.803 -23.965 -13.632  1.00101.75           C  
+ATOM   2447  C   ASN A 412      11.134 -24.521 -12.374  1.00 95.25           C  
+ATOM   2448  O   ASN A 412      11.707 -25.326 -11.637  1.00 93.77           O  
+ATOM   2449  CB  ASN A 412      12.204 -25.039 -14.648  1.00101.30           C  
+ATOM   2450  CG  ASN A 412      13.066 -26.134 -14.061  1.00102.20           C  
+ATOM   2451  OD1 ASN A 412      13.705 -25.953 -13.027  1.00102.71           O  
+ATOM   2452  ND2 ASN A 412      13.096 -27.283 -14.732  1.00 99.70           N  
+ATOM   2453  N   ARG A 413       9.946 -24.033 -12.087  1.00 90.75           N  
+ATOM   2454  CA  ARG A 413       9.276 -24.362 -10.849  1.00 85.37           C  
+ATOM   2455  C   ARG A 413       8.300 -25.504 -11.069  1.00 83.86           C  
+ATOM   2456  O   ARG A 413       7.864 -25.790 -12.190  1.00 84.26           O  
+ATOM   2457  CB  ARG A 413       8.544 -23.137 -10.317  1.00 88.91           C  
+ATOM   2458  CG  ARG A 413       9.475 -22.070  -9.844  1.00 90.55           C  
+ATOM   2459  CD  ARG A 413       8.672 -20.989  -9.206  1.00 92.15           C  
+ATOM   2460  NE  ARG A 413       7.570 -20.578 -10.063  1.00 85.82           N  
+ATOM   2461  CZ  ARG A 413       6.660 -19.687  -9.691  1.00 89.07           C  
+ATOM   2462  NH1 ARG A 413       6.722 -19.154  -8.478  1.00 88.42           N  
+ATOM   2463  NH2 ARG A 413       5.682 -19.337 -10.518  1.00 92.65           N  
+ATOM   2464  N   TYR A 414       7.975 -26.169  -9.978  1.00 79.43           N  
+ATOM   2465  CA  TYR A 414       6.925 -27.164  -9.951  1.00 76.04           C  
+ATOM   2466  C   TYR A 414       5.951 -26.806  -8.841  1.00 76.71           C  
+ATOM   2467  O   TYR A 414       6.189 -25.898  -8.036  1.00 77.66           O  
+ATOM   2468  CB  TYR A 414       7.495 -28.562  -9.715  1.00 74.25           C  
+ATOM   2469  CG  TYR A 414       8.151 -29.190 -10.915  1.00 81.04           C  
+ATOM   2470  CD1 TYR A 414       8.055 -30.553 -11.143  1.00 83.24           C  
+ATOM   2471  CD2 TYR A 414       8.868 -28.426 -11.820  1.00 89.05           C  
+ATOM   2472  CE1 TYR A 414       8.670 -31.138 -12.229  1.00 88.57           C  
+ATOM   2473  CE2 TYR A 414       9.474 -28.999 -12.911  1.00 91.18           C  
+ATOM   2474  CZ  TYR A 414       9.374 -30.355 -13.108  1.00 92.00           C  
+ATOM   2475  OH  TYR A 414       9.981 -30.929 -14.193  1.00 97.62           O  
+ATOM   2476  N   PHE A 415       4.847 -27.545  -8.793  1.00 75.58           N  
+ATOM   2477  CA  PHE A 415       3.827 -27.342  -7.779  1.00 75.04           C  
+ATOM   2478  C   PHE A 415       3.511 -28.654  -7.090  1.00 73.00           C  
+ATOM   2479  O   PHE A 415       3.392 -29.700  -7.733  1.00 69.58           O  
+ATOM   2480  CB  PHE A 415       2.553 -26.780  -8.367  1.00 75.54           C  
+ATOM   2481  CG  PHE A 415       1.390 -26.807  -7.415  1.00 75.25           C  
+ATOM   2482  CD1 PHE A 415       1.227 -25.804  -6.470  1.00 75.45           C  
+ATOM   2483  CD2 PHE A 415       0.455 -27.833  -7.469  1.00 73.80           C  
+ATOM   2484  CE1 PHE A 415       0.149 -25.818  -5.592  1.00 77.29           C  
+ATOM   2485  CE2 PHE A 415      -0.624 -27.853  -6.604  1.00 70.84           C  
+ATOM   2486  CZ  PHE A 415      -0.777 -26.841  -5.658  1.00 75.06           C  
+ATOM   2487  N   SER A 416       3.343 -28.585  -5.781  1.00 72.85           N  
+ATOM   2488  CA  SER A 416       3.038 -29.765  -4.999  1.00 73.49           C  
+ATOM   2489  C   SER A 416       1.928 -29.384  -4.033  1.00 70.05           C  
+ATOM   2490  O   SER A 416       2.029 -28.358  -3.346  1.00 70.52           O  
+ATOM   2491  CB  SER A 416       4.289 -30.270  -4.273  1.00 70.10           C  
+ATOM   2492  OG  SER A 416       4.062 -31.566  -3.770  1.00 68.36           O  
+ATOM   2493  N   GLY A 417       0.851 -30.160  -4.036  1.00 65.73           N  
+ATOM   2494  CA  GLY A 417      -0.275 -29.924  -3.136  1.00 66.41           C  
+ATOM   2495  C   GLY A 417      -0.723 -31.189  -2.476  1.00 63.43           C  
+ATOM   2496  O   GLY A 417      -0.684 -32.278  -3.061  1.00 67.11           O  
+ATOM   2497  N   ALA A 418      -1.176 -31.073  -1.224  1.00 62.51           N  
+ATOM   2498  CA  ALA A 418      -1.558 -32.230  -0.433  1.00 63.42           C  
+ATOM   2499  C   ALA A 418      -2.677 -31.858   0.529  1.00 61.94           C  
+ATOM   2500  O   ALA A 418      -2.737 -30.729   1.029  1.00 61.10           O  
+ATOM   2501  CB  ALA A 418      -0.366 -32.778   0.360  1.00 61.43           C  
+ATOM   2502  N   ARG A 419      -3.568 -32.816   0.783  1.00 58.75           N  
+ATOM   2503  CA  ARG A 419      -4.433 -32.782   1.957  1.00 58.07           C  
+ATOM   2504  C   ARG A 419      -4.249 -34.103   2.683  1.00 58.11           C  
+ATOM   2505  O   ARG A 419      -4.427 -35.169   2.083  1.00 58.75           O  
+ATOM   2506  CB  ARG A 419      -5.901 -32.560   1.594  1.00 55.72           C  
+ATOM   2507  CG  ARG A 419      -6.750 -32.383   2.845  1.00 70.67           C  
+ATOM   2508  CD  ARG A 419      -8.222 -32.110   2.563  1.00 75.82           C  
+ATOM   2509  NE  ARG A 419      -8.873 -33.249   1.917  1.00 85.58           N  
+ATOM   2510  CZ  ARG A 419     -10.190 -33.449   1.897  1.00 93.79           C  
+ATOM   2511  NH1 ARG A 419     -11.000 -32.585   2.498  1.00 93.32           N  
+ATOM   2512  NH2 ARG A 419     -10.696 -34.513   1.277  1.00 95.06           N  
+ATOM   2513  N   GLU A 420      -3.855 -34.040   3.949  1.00 54.43           N  
+ATOM   2514  CA  GLU A 420      -3.532 -35.236   4.703  1.00 56.11           C  
+ATOM   2515  C   GLU A 420      -4.314 -35.248   6.008  1.00 58.46           C  
+ATOM   2516  O   GLU A 420      -4.589 -34.201   6.604  1.00 57.13           O  
+ATOM   2517  CB  GLU A 420      -2.031 -35.346   5.011  1.00 58.82           C  
+ATOM   2518  CG  GLU A 420      -1.085 -35.337   3.805  1.00 60.00           C  
+ATOM   2519  CD  GLU A 420       0.419 -35.406   4.209  1.00 65.06           C  
+ATOM   2520  OE1 GLU A 420       0.828 -34.723   5.180  1.00 66.70           O  
+ATOM   2521  OE2 GLU A 420       1.201 -36.122   3.535  1.00 66.57           O  
+ATOM   2522  N   HIS A 421      -4.678 -36.448   6.446  1.00 58.15           N  
+ATOM   2523  CA  HIS A 421      -5.373 -36.641   7.713  1.00 55.86           C  
+ATOM   2524  C   HIS A 421      -4.655 -37.770   8.437  1.00 55.69           C  
+ATOM   2525  O   HIS A 421      -4.671 -38.918   7.978  1.00 54.75           O  
+ATOM   2526  CB  HIS A 421      -6.853 -36.957   7.488  1.00 56.76           C  
+ATOM   2527  CG  HIS A 421      -7.633 -37.198   8.748  1.00 63.35           C  
+ATOM   2528  ND1 HIS A 421      -7.417 -36.487   9.912  1.00 66.62           N  
+ATOM   2529  CD2 HIS A 421      -8.663 -38.041   9.009  1.00 66.79           C  
+ATOM   2530  CE1 HIS A 421      -8.263 -36.899  10.842  1.00 68.14           C  
+ATOM   2531  NE2 HIS A 421      -9.031 -37.841  10.319  1.00 70.67           N  
+ATOM   2532  N   LEU A 422      -3.991 -37.446   9.534  1.00 53.82           N  
+ATOM   2533  CA  LEU A 422      -3.229 -38.429  10.285  1.00 52.73           C  
+ATOM   2534  C   LEU A 422      -3.985 -38.825  11.543  1.00 54.95           C  
+ATOM   2535  O   LEU A 422      -4.651 -37.998  12.168  1.00 54.93           O  
+ATOM   2536  CB  LEU A 422      -1.860 -37.878  10.663  1.00 55.11           C  
+ATOM   2537  CG  LEU A 422      -1.015 -38.785  11.534  1.00 51.64           C  
+ATOM   2538  CD1 LEU A 422      -0.375 -39.838  10.675  1.00 51.13           C  
+ATOM   2539  CD2 LEU A 422       0.043 -37.947  12.223  1.00 59.25           C  
+ATOM   2540  N   GLN A 423      -3.891 -40.097  11.905  1.00 54.44           N  
+ATOM   2541  CA  GLN A 423      -4.463 -40.603  13.147  1.00 48.94           C  
+ATOM   2542  C   GLN A 423      -3.514 -41.656  13.679  1.00 53.15           C  
+ATOM   2543  O   GLN A 423      -2.988 -42.480  12.918  1.00 57.30           O  
+ATOM   2544  CB  GLN A 423      -5.852 -41.218  12.943  1.00 50.30           C  
+ATOM   2545  CG  GLN A 423      -7.008 -40.279  12.640  1.00 63.29           C  
+ATOM   2546  CD  GLN A 423      -8.260 -41.051  12.256  1.00 75.26           C  
+ATOM   2547  OE1 GLN A 423      -8.238 -42.277  12.193  1.00 78.61           O  
+ATOM   2548  NE2 GLN A 423      -9.347 -40.332  11.980  1.00 80.21           N  
+ATOM   2549  N   ALA A 424      -3.244 -41.581  14.970  1.00 53.30           N  
+ATOM   2550  CA  ALA A 424      -2.327 -42.506  15.597  1.00 51.87           C  
+ATOM   2551  C   ALA A 424      -2.633 -42.481  17.072  1.00 51.15           C  
+ATOM   2552  O   ALA A 424      -3.131 -41.466  17.587  1.00 52.92           O  
+ATOM   2553  CB  ALA A 424      -0.871 -42.126  15.335  1.00 49.26           C  
+ATOM   2554  N   TYR A 425      -2.365 -43.612  17.739  1.00 45.57           N  
+ATOM   2555  CA  TYR A 425      -2.350 -43.614  19.185  1.00 54.08           C  
+ATOM   2556  C   TYR A 425      -1.161 -44.481  19.591  1.00 51.81           C  
+ATOM   2557  O   TYR A 425      -0.687 -45.324  18.813  1.00 48.72           O  
+ATOM   2558  CB  TYR A 425      -3.632 -44.187  19.784  1.00 57.59           C  
+ATOM   2559  CG  TYR A 425      -3.700 -45.684  19.972  1.00 62.45           C  
+ATOM   2560  CD1 TYR A 425      -3.963 -46.572  18.938  1.00 79.18           C  
+ATOM   2561  CD2 TYR A 425      -3.661 -46.190  21.273  1.00 62.68           C  
+ATOM   2562  CE1 TYR A 425      -4.063 -47.959  19.195  1.00 95.39           C  
+ATOM   2563  CE2 TYR A 425      -3.772 -47.535  21.540  1.00 72.32           C  
+ATOM   2564  CZ  TYR A 425      -3.974 -48.428  20.513  1.00 94.21           C  
+ATOM   2565  OH  TYR A 425      -4.084 -49.775  20.828  1.00101.96           O  
+ATOM   2566  N   ILE A 426      -0.661 -44.261  20.798  1.00 49.39           N  
+ATOM   2567  CA  ILE A 426       0.468 -45.011  21.315  1.00 47.72           C  
+ATOM   2568  C   ILE A 426       0.188 -45.208  22.800  1.00 45.94           C  
+ATOM   2569  O   ILE A 426      -0.357 -44.308  23.449  1.00 45.97           O  
+ATOM   2570  CB  ILE A 426       1.786 -44.248  21.039  1.00 49.23           C  
+ATOM   2571  CG1 ILE A 426       3.021 -44.925  21.655  1.00 48.07           C  
+ATOM   2572  CG2 ILE A 426       1.665 -42.770  21.425  1.00 50.07           C  
+ATOM   2573  CD1 ILE A 426       4.329 -44.485  20.974  1.00 45.25           C  
+ATOM   2574  N   VAL A 427       0.454 -46.413  23.312  1.00 46.80           N  
+ATOM   2575  CA  VAL A 427       0.323 -46.713  24.738  1.00 49.46           C  
+ATOM   2576  C   VAL A 427       1.565 -47.473  25.199  1.00 47.56           C  
+ATOM   2577  O   VAL A 427       2.144 -48.262  24.442  1.00 46.91           O  
+ATOM   2578  CB  VAL A 427      -0.938 -47.531  25.041  1.00 50.88           C  
+ATOM   2579  CG1 VAL A 427      -0.880 -48.864  24.348  1.00 49.59           C  
+ATOM   2580  CG2 VAL A 427      -1.038 -47.765  26.533  1.00 52.49           C  
+ATOM   2581  N   ASP A 428       1.989 -47.222  26.430  1.00 48.52           N  
+ATOM   2582  CA  ASP A 428       3.181 -47.848  26.977  1.00 51.08           C  
+ATOM   2583  C   ASP A 428       2.831 -48.435  28.336  1.00 49.07           C  
+ATOM   2584  O   ASP A 428       2.530 -47.693  29.274  1.00 51.44           O  
+ATOM   2585  CB  ASP A 428       4.310 -46.831  27.076  1.00 53.94           C  
+ATOM   2586  CG  ASP A 428       5.623 -47.464  27.448  1.00 57.38           C  
+ATOM   2587  OD1 ASP A 428       5.632 -48.704  27.582  1.00 60.25           O  
+ATOM   2588  OD2 ASP A 428       6.643 -46.738  27.574  1.00 57.24           O  
+ATOM   2589  N   ASN A 429       2.856 -49.756  28.462  1.00 49.29           N  
+ATOM   2590  CA  ASN A 429       2.640 -50.381  29.756  1.00 53.43           C  
+ATOM   2591  C   ASN A 429       3.968 -50.810  30.343  1.00 56.60           C  
+ATOM   2592  O   ASN A 429       4.752 -51.497  29.676  1.00 55.92           O  
+ATOM   2593  CB  ASN A 429       1.721 -51.580  29.647  1.00 55.87           C  
+ATOM   2594  CG  ASN A 429       0.516 -51.287  28.834  1.00 56.73           C  
+ATOM   2595  OD1 ASN A 429      -0.474 -50.758  29.333  1.00 62.22           O  
+ATOM   2596  ND2 ASN A 429       0.591 -51.602  27.560  1.00 57.80           N  
+ATOM   2597  N   MET A 430       4.202 -50.420  31.594  1.00 53.16           N  
+ATOM   2598  CA  MET A 430       5.490 -50.576  32.248  1.00 56.35           C  
+ATOM   2599  C   MET A 430       5.256 -51.177  33.618  1.00 62.87           C  
+ATOM   2600  O   MET A 430       4.289 -50.822  34.296  1.00 63.42           O  
+ATOM   2601  CB  MET A 430       6.233 -49.241  32.424  1.00 53.95           C  
+ATOM   2602  CG  MET A 430       6.812 -48.652  31.154  1.00 57.53           C  
+ATOM   2603  SD  MET A 430       7.277 -46.915  31.376  1.00 65.73           S  
+ATOM   2604  CE  MET A 430       5.773 -46.113  30.814  1.00 59.81           C  
+ATOM   2605  N   LEU A 431       6.155 -52.072  34.024  1.00 62.30           N  
+ATOM   2606  CA  LEU A 431       6.141 -52.665  35.353  1.00 61.43           C  
+ATOM   2607  C   LEU A 431       7.581 -52.774  35.830  1.00 67.10           C  
+ATOM   2608  O   LEU A 431       8.403 -53.406  35.159  1.00 68.47           O  
+ATOM   2609  CB  LEU A 431       5.456 -54.032  35.327  1.00 64.32           C  
+ATOM   2610  CG  LEU A 431       5.392 -54.841  36.623  1.00 68.79           C  
+ATOM   2611  CD1 LEU A 431       4.336 -54.311  37.599  1.00 63.12           C  
+ATOM   2612  CD2 LEU A 431       5.137 -56.299  36.260  1.00 62.26           C  
+ATOM   2613  N   GLN A 432       7.892 -52.145  36.971  1.00 66.21           N  
+ATOM   2614  CA  GLN A 432       9.251 -52.081  37.498  1.00 65.14           C  
+ATOM   2615  C   GLN A 432       9.313 -52.731  38.874  1.00 65.97           C  
+ATOM   2616  O   GLN A 432       8.527 -52.393  39.770  1.00 66.44           O  
+ATOM   2617  CB  GLN A 432       9.773 -50.630  37.562  1.00 64.89           C  
+ATOM   2618  CG  GLN A 432      11.313 -50.540  37.465  1.00 64.84           C  
+ATOM   2619  CD  GLN A 432      11.833 -49.161  37.072  1.00 65.19           C  
+ATOM   2620  OE1 GLN A 432      12.493 -49.007  36.036  1.00 67.66           O  
+ATOM   2621  NE2 GLN A 432      11.567 -48.161  37.906  1.00 62.15           N  
+ATOM   2622  N   ALA A 433      10.237 -53.683  39.026  1.00 68.32           N  
+ATOM   2623  CA  ALA A 433      10.553 -54.308  40.305  1.00 70.07           C  
+ATOM   2624  C   ALA A 433      11.907 -53.811  40.791  1.00 68.55           C  
+ATOM   2625  O   ALA A 433      12.890 -53.798  40.045  1.00 68.75           O  
+ATOM   2626  CB  ALA A 433      10.575 -55.839  40.206  1.00 69.10           C  
+ATOM   2627  N   GLU A 434      11.949 -53.420  42.053  1.00 70.80           N  
+ATOM   2628  CA  GLU A 434      13.123 -52.827  42.682  1.00 69.97           C  
+ATOM   2629  C   GLU A 434      13.454 -53.582  43.957  1.00 67.55           C  
+ATOM   2630  O   GLU A 434      12.664 -53.562  44.904  1.00 70.91           O  
+ATOM   2631  CB  GLU A 434      12.902 -51.341  42.941  1.00 71.32           C  
+ATOM   2632  CG  GLU A 434      13.930 -50.745  43.870  1.00 82.14           C  
+ATOM   2633  CD  GLU A 434      15.367 -50.975  43.436  1.00 88.07           C  
+ATOM   2634  OE1 GLU A 434      15.608 -51.206  42.223  1.00 86.18           O  
+ATOM   2635  OE2 GLU A 434      16.252 -50.940  44.340  1.00 85.45           O  
+ATOM   2636  N   PHE A 435      14.617 -54.249  43.961  1.00 65.53           N  
+ATOM   2637  CA  PHE A 435      14.957 -55.245  44.971  1.00 68.00           C  
+ATOM   2638  C   PHE A 435      16.464 -55.501  44.977  1.00 66.93           C  
+ATOM   2639  O   PHE A 435      17.201 -55.054  44.093  1.00 71.08           O  
+ATOM   2640  CB  PHE A 435      14.170 -56.545  44.736  1.00 70.50           C  
+ATOM   2641  CG  PHE A 435      14.516 -57.251  43.456  1.00 68.28           C  
+ATOM   2642  CD1 PHE A 435      15.329 -58.371  43.476  1.00 69.35           C  
+ATOM   2643  CD2 PHE A 435      14.032 -56.797  42.238  1.00 67.54           C  
+ATOM   2644  CE1 PHE A 435      15.649 -59.024  42.311  1.00 67.95           C  
+ATOM   2645  CE2 PHE A 435      14.353 -57.443  41.063  1.00 62.94           C  
+ATOM   2646  CZ  PHE A 435      15.166 -58.557  41.100  1.00 64.23           C  
+ATOM   2647  N   ALA A 436      16.909 -56.239  45.993  1.00 67.46           N  
+ATOM   2648  CA  ALA A 436      18.308 -56.558  46.205  1.00 68.68           C  
+ATOM   2649  C   ALA A 436      18.461 -58.062  46.369  1.00 70.23           C  
+ATOM   2650  O   ALA A 436      17.670 -58.707  47.068  1.00 72.33           O  
+ATOM   2651  CB  ALA A 436      18.859 -55.857  47.460  1.00 68.65           C  
+ATOM   2652  N   THR A 437      19.499 -58.612  45.747  1.00 70.60           N  
+ATOM   2653  CA  THR A 437      19.925 -59.992  45.973  1.00 71.84           C  
+ATOM   2654  C   THR A 437      21.375 -59.940  46.444  1.00 72.21           C  
+ATOM   2655  O   THR A 437      22.286 -59.725  45.643  1.00 70.99           O  
+ATOM   2656  CB  THR A 437      19.735 -60.825  44.709  1.00 71.36           C  
+ATOM   2657  OG1 THR A 437      20.669 -60.399  43.702  1.00 73.14           O  
+ATOM   2658  CG2 THR A 437      18.297 -60.692  44.197  1.00 72.82           C  
+ATOM   2659  N   GLY A 438      21.591 -60.084  47.749  1.00 74.46           N  
+ATOM   2660  CA  GLY A 438      22.944 -59.876  48.226  1.00 74.74           C  
+ATOM   2661  C   GLY A 438      23.421 -58.514  47.771  1.00 79.11           C  
+ATOM   2662  O   GLY A 438      22.635 -57.569  47.634  1.00 78.47           O  
+ATOM   2663  N   ALA A 439      24.716 -58.420  47.459  1.00 83.74           N  
+ATOM   2664  CA  ALA A 439      25.313 -57.127  47.120  1.00 81.05           C  
+ATOM   2665  C   ALA A 439      24.694 -56.508  45.884  1.00 77.90           C  
+ATOM   2666  O   ALA A 439      24.825 -55.295  45.672  1.00 80.29           O  
+ATOM   2667  CB  ALA A 439      26.810 -57.270  46.864  1.00 82.71           C  
+ATOM   2668  N   ALA A 440      24.078 -57.328  45.044  1.00 77.41           N  
+ATOM   2669  CA  ALA A 440      23.485 -56.849  43.816  1.00 72.77           C  
+ATOM   2670  C   ALA A 440      22.201 -56.121  44.145  1.00 74.67           C  
+ATOM   2671  O   ALA A 440      21.590 -56.342  45.196  1.00 79.22           O  
+ATOM   2672  CB  ALA A 440      23.240 -58.006  42.849  1.00 71.54           C  
+ATOM   2673  N   ARG A 441      21.958 -55.040  43.404  1.00 76.98           N  
+ATOM   2674  CA  ARG A 441      20.793 -54.128  43.570  1.00 74.70           C  
+ATOM   2675  C   ARG A 441      20.210 -53.917  42.176  1.00 69.55           C  
+ATOM   2676  O   ARG A 441      20.839 -53.269  41.383  1.00 70.20           O  
+ATOM   2677  CB  ARG A 441      21.271 -52.814  44.181  1.00 79.24           C  
+ATOM   2678  CG  ARG A 441      20.411 -52.270  45.307  1.00 83.16           C  
+ATOM   2679  CD  ARG A 441      21.231 -51.495  46.321  1.00 89.40           C  
+ATOM   2680  NE  ARG A 441      20.488 -50.317  46.744  1.00102.66           N  
+ATOM   2681  CZ  ARG A 441      20.869 -49.446  47.672  1.00106.45           C  
+ATOM   2682  NH1 ARG A 441      22.012 -49.609  48.313  1.00101.99           N  
+ATOM   2683  NH2 ARG A 441      20.102 -48.411  47.964  1.00102.06           N  
+ATOM   2684  N   HIS A 442      19.001 -54.402  41.945  1.00 72.72           N  
+ATOM   2685  CA  HIS A 442      18.433 -54.509  40.597  1.00 70.55           C  
+ATOM   2686  C   HIS A 442      17.273 -53.539  40.377  1.00 67.86           C  
+ATOM   2687  O   HIS A 442      16.322 -53.533  41.165  1.00 67.71           O  
+ATOM   2688  CB  HIS A 442      17.850 -55.903  40.333  1.00 65.35           C  
+ATOM   2689  CG  HIS A 442      18.783 -57.052  40.538  1.00 65.72           C  
+ATOM   2690  ND1 HIS A 442      19.292 -57.778  39.485  1.00 65.78           N  
+ATOM   2691  CD2 HIS A 442      19.239 -57.651  41.666  1.00 67.52           C  
+ATOM   2692  CE1 HIS A 442      20.042 -58.761  39.954  1.00 73.85           C  
+ATOM   2693  NE2 HIS A 442      20.032 -58.703  41.274  1.00 69.88           N  
+ATOM   2694  N   THR A 443      17.279 -52.823  39.249  1.00 68.64           N  
+ATOM   2695  CA  THR A 443      16.145 -51.981  38.839  1.00 64.58           C  
+ATOM   2696  C   THR A 443      15.536 -52.590  37.572  1.00 62.15           C  
+ATOM   2697  O   THR A 443      15.770 -52.130  36.447  1.00 63.39           O  
+ATOM   2698  CB  THR A 443      16.584 -50.538  38.569  1.00 68.56           C  
+ATOM   2699  OG1 THR A 443      17.451 -50.072  39.611  1.00 74.13           O  
+ATOM   2700  CG2 THR A 443      15.365 -49.649  38.516  1.00 63.29           C  
+ATOM   2701  N   LEU A 444      14.686 -53.588  37.766  1.00 63.34           N  
+ATOM   2702  CA  LEU A 444      14.222 -54.409  36.655  1.00 64.45           C  
+ATOM   2703  C   LEU A 444      12.950 -53.842  36.031  1.00 62.28           C  
+ATOM   2704  O   LEU A 444      11.981 -53.562  36.737  1.00 64.44           O  
+ATOM   2705  CB  LEU A 444      13.967 -55.826  37.145  1.00 56.93           C  
+ATOM   2706  CG  LEU A 444      13.950 -56.812  35.996  1.00 56.16           C  
+ATOM   2707  CD1 LEU A 444      14.073 -58.183  36.605  1.00 64.00           C  
+ATOM   2708  CD2 LEU A 444      12.695 -56.674  35.138  1.00 61.22           C  
+ATOM   2709  N   LEU A 445      12.926 -53.723  34.706  1.00 59.46           N  
+ATOM   2710  CA  LEU A 445      11.800 -53.112  34.010  1.00 59.04           C  
+ATOM   2711  C   LEU A 445      11.327 -54.036  32.901  1.00 59.06           C  
+ATOM   2712  O   LEU A 445      12.149 -54.586  32.160  1.00 61.58           O  
+ATOM   2713  CB  LEU A 445      12.191 -51.736  33.448  1.00 62.00           C  
+ATOM   2714  CG  LEU A 445      11.366 -51.084  32.339  1.00 59.83           C  
+ATOM   2715  CD1 LEU A 445       9.922 -50.831  32.768  1.00 57.75           C  
+ATOM   2716  CD2 LEU A 445      12.051 -49.786  31.878  1.00 59.15           C  
+ATOM   2717  N   THR A 446      10.008 -54.217  32.801  1.00 61.13           N  
+ATOM   2718  CA  THR A 446       9.380 -54.954  31.708  1.00 64.21           C  
+ATOM   2719  C   THR A 446       8.266 -54.104  31.121  1.00 63.91           C  
+ATOM   2720  O   THR A 446       7.548 -53.406  31.846  1.00 64.11           O  
+ATOM   2721  CB  THR A 446       8.777 -56.277  32.154  1.00 60.56           C  
+ATOM   2722  OG1 THR A 446       7.641 -56.005  32.976  1.00 66.07           O  
+ATOM   2723  CG2 THR A 446       9.766 -57.032  32.989  1.00 60.38           C  
+ATOM   2724  N   GLY A 447       8.102 -54.189  29.814  1.00 61.93           N  
+ATOM   2725  CA  GLY A 447       7.297 -53.220  29.104  1.00 58.90           C  
+ATOM   2726  C   GLY A 447       6.542 -53.861  27.968  1.00 57.18           C  
+ATOM   2727  O   GLY A 447       6.900 -54.928  27.462  1.00 57.90           O  
+ATOM   2728  N   LEU A 448       5.476 -53.188  27.582  1.00 54.71           N  
+ATOM   2729  CA  LEU A 448       4.713 -53.565  26.422  1.00 52.15           C  
+ATOM   2730  C   LEU A 448       4.102 -52.291  25.878  1.00 53.34           C  
+ATOM   2731  O   LEU A 448       3.373 -51.604  26.606  1.00 52.94           O  
+ATOM   2732  CB  LEU A 448       3.638 -54.556  26.816  1.00 52.26           C  
+ATOM   2733  CG  LEU A 448       2.744 -54.901  25.657  1.00 55.38           C  
+ATOM   2734  CD1 LEU A 448       3.579 -55.637  24.645  1.00 56.38           C  
+ATOM   2735  CD2 LEU A 448       1.642 -55.762  26.208  1.00 55.29           C  
+ATOM   2736  N   ASP A 449       4.393 -51.971  24.618  1.00 50.53           N  
+ATOM   2737  CA  ASP A 449       3.846 -50.763  24.034  1.00 50.01           C  
+ATOM   2738  C   ASP A 449       3.306 -51.087  22.651  1.00 51.32           C  
+ATOM   2739  O   ASP A 449       3.702 -52.078  22.023  1.00 52.05           O  
+ATOM   2740  CB  ASP A 449       4.897 -49.666  23.950  1.00 50.56           C  
+ATOM   2741  CG  ASP A 449       6.115 -50.102  23.177  1.00 54.75           C  
+ATOM   2742  OD1 ASP A 449       6.026 -51.161  22.507  1.00 59.38           O  
+ATOM   2743  OD2 ASP A 449       7.151 -49.386  23.232  1.00 54.47           O  
+ATOM   2744  N   TYR A 450       2.415 -50.224  22.166  1.00 48.56           N  
+ATOM   2745  CA  TYR A 450       1.772 -50.451  20.882  1.00 47.84           C  
+ATOM   2746  C   TYR A 450       1.713 -49.136  20.121  1.00 47.32           C  
+ATOM   2747  O   TYR A 450       1.714 -48.062  20.722  1.00 45.40           O  
+ATOM   2748  CB  TYR A 450       0.358 -51.043  21.089  1.00 48.95           C  
+ATOM   2749  CG  TYR A 450      -0.356 -51.409  19.796  1.00 55.53           C  
+ATOM   2750  CD1 TYR A 450       0.074 -52.479  19.013  1.00 56.91           C  
+ATOM   2751  CD2 TYR A 450      -1.474 -50.700  19.370  1.00 57.57           C  
+ATOM   2752  CE1 TYR A 450      -0.579 -52.810  17.831  1.00 61.66           C  
+ATOM   2753  CE2 TYR A 450      -2.135 -51.026  18.182  1.00 58.19           C  
+ATOM   2754  CZ  TYR A 450      -1.687 -52.080  17.421  1.00 63.05           C  
+ATOM   2755  OH  TYR A 450      -2.355 -52.389  16.250  1.00 71.85           O  
+ATOM   2756  N   GLN A 451       1.647 -49.230  18.790  1.00 52.26           N  
+ATOM   2757  CA  GLN A 451       1.322 -48.078  17.952  1.00 49.43           C  
+ATOM   2758  C   GLN A 451       0.472 -48.495  16.759  1.00 50.83           C  
+ATOM   2759  O   GLN A 451       0.854 -49.402  16.017  1.00 53.42           O  
+ATOM   2760  CB  GLN A 451       2.566 -47.373  17.406  1.00 48.44           C  
+ATOM   2761  CG  GLN A 451       3.773 -47.256  18.309  1.00 45.46           C  
+ATOM   2762  CD  GLN A 451       4.977 -46.726  17.521  1.00 48.01           C  
+ATOM   2763  OE1 GLN A 451       4.899 -46.549  16.303  1.00 55.87           O  
+ATOM   2764  NE2 GLN A 451       6.056 -46.406  18.210  1.00 46.50           N  
+ATOM   2765  N   ARG A 452      -0.630 -47.776  16.537  1.00 50.52           N  
+ATOM   2766  CA  ARG A 452      -1.378 -47.831  15.288  1.00 53.58           C  
+ATOM   2767  C   ARG A 452      -1.240 -46.431  14.685  1.00 48.69           C  
+ATOM   2768  O   ARG A 452      -1.160 -45.453  15.433  1.00 50.38           O  
+ATOM   2769  CB  ARG A 452      -2.910 -48.261  15.542  1.00 58.13           C  
+ATOM   2770  CG  ARG A 452      -3.819 -48.660  14.264  1.00 66.61           C  
+ATOM   2771  CD  ARG A 452      -5.371 -49.060  14.427  1.00 81.58           C  
+ATOM   2772  NE  ARG A 452      -5.748 -50.295  15.127  1.00 89.70           N  
+ATOM   2773  CZ  ARG A 452      -5.839 -51.521  14.606  1.00 93.15           C  
+ATOM   2774  NH1 ARG A 452      -5.540 -51.793  13.337  1.00 85.07           N  
+ATOM   2775  NH2 ARG A 452      -6.225 -52.505  15.413  1.00 96.35           N  
+ATOM   2776  N   ARG A 453      -1.108 -46.322  13.360  1.00 48.13           N  
+ATOM   2777  CA  ARG A 453      -1.109 -45.030  12.672  1.00 46.67           C  
+ATOM   2778  C   ARG A 453      -1.750 -45.183  11.302  1.00 48.28           C  
+ATOM   2779  O   ARG A 453      -1.280 -46.016  10.523  1.00 53.72           O  
+ATOM   2780  CB  ARG A 453       0.296 -44.498  12.472  1.00 49.74           C  
+ATOM   2781  CG  ARG A 453       0.277 -43.175  11.756  1.00 52.26           C  
+ATOM   2782  CD  ARG A 453       1.672 -42.645  11.592  1.00 50.20           C  
+ATOM   2783  NE  ARG A 453       2.483 -43.589  10.844  1.00 55.98           N  
+ATOM   2784  CZ  ARG A 453       3.788 -43.470  10.635  1.00 61.59           C  
+ATOM   2785  NH1 ARG A 453       4.481 -42.474  11.184  1.00 66.03           N  
+ATOM   2786  NH2 ARG A 453       4.407 -44.395   9.920  1.00 60.74           N  
+ATOM   2787  N   ARG A 454      -2.799 -44.387  11.000  1.00 46.09           N  
+ATOM   2788  CA  ARG A 454      -3.391 -44.258   9.662  1.00 50.16           C  
+ATOM   2789  C   ARG A 454      -3.053 -42.862   9.129  1.00 51.10           C  
+ATOM   2790  O   ARG A 454      -3.191 -41.868   9.848  1.00 50.19           O  
+ATOM   2791  CB  ARG A 454      -4.919 -44.475   9.693  1.00 48.08           C  
+ATOM   2792  CG  ARG A 454      -5.498 -45.219   8.479  1.00 53.42           C  
+ATOM   2793  CD  ARG A 454      -7.054 -45.086   8.282  1.00 53.71           C  
+ATOM   2794  NE  ARG A 454      -7.536 -46.003   7.235  1.00 65.67           N  
+ATOM   2795  CZ  ARG A 454      -8.612 -45.790   6.471  1.00 75.06           C  
+ATOM   2796  NH1 ARG A 454      -9.319 -44.672   6.637  1.00 76.48           N  
+ATOM   2797  NH2 ARG A 454      -8.975 -46.679   5.527  1.00 70.74           N  
+ATOM   2798  N   THR A 455      -2.536 -42.787   7.909  1.00 48.39           N  
+ATOM   2799  CA  THR A 455      -2.293 -41.513   7.238  1.00 46.41           C  
+ATOM   2800  C   THR A 455      -3.024 -41.597   5.914  1.00 51.44           C  
+ATOM   2801  O   THR A 455      -2.665 -42.412   5.060  1.00 51.67           O  
+ATOM   2802  CB  THR A 455      -0.805 -41.273   7.033  1.00 48.74           C  
+ATOM   2803  OG1 THR A 455      -0.108 -41.666   8.217  1.00 55.76           O  
+ATOM   2804  CG2 THR A 455      -0.543 -39.817   6.763  1.00 51.86           C  
+ATOM   2805  N   VAL A 456      -4.085 -40.816   5.769  1.00 51.79           N  
+ATOM   2806  CA  VAL A 456      -4.813 -40.726   4.515  1.00 51.53           C  
+ATOM   2807  C   VAL A 456      -4.308 -39.501   3.778  1.00 56.10           C  
+ATOM   2808  O   VAL A 456      -4.580 -38.363   4.182  1.00 57.18           O  
+ATOM   2809  CB  VAL A 456      -6.321 -40.617   4.737  1.00 51.99           C  
+ATOM   2810  CG1 VAL A 456      -6.959 -40.175   3.444  1.00 51.85           C  
+ATOM   2811  CG2 VAL A 456      -6.880 -41.932   5.210  1.00 55.59           C  
+ATOM   2812  N   VAL A 457      -3.600 -39.717   2.690  1.00 56.97           N  
+ATOM   2813  CA  VAL A 457      -3.036 -38.623   1.926  1.00 57.29           C  
+ATOM   2814  C   VAL A 457      -3.718 -38.613   0.571  1.00 58.05           C  
+ATOM   2815  O   VAL A 457      -4.014 -39.677   0.014  1.00 57.51           O  
+ATOM   2816  CB  VAL A 457      -1.523 -38.792   1.752  1.00 53.41           C  
+ATOM   2817  CG1 VAL A 457      -0.852 -38.771   3.099  1.00 54.80           C  
+ATOM   2818  CG2 VAL A 457      -1.273 -40.079   1.023  1.00 54.05           C  
+ATOM   2819  N   ASP A 458      -4.002 -37.410   0.069  1.00 56.54           N  
+ATOM   2820  CA  ASP A 458      -4.363 -37.177  -1.329  1.00 61.79           C  
+ATOM   2821  C   ASP A 458      -3.409 -36.098  -1.822  1.00 61.62           C  
+ATOM   2822  O   ASP A 458      -3.396 -34.981  -1.293  1.00 61.37           O  
+ATOM   2823  CB  ASP A 458      -5.818 -36.767  -1.462  1.00 65.57           C  
+ATOM   2824  CG  ASP A 458      -6.758 -37.834  -0.928  1.00 70.71           C  
+ATOM   2825  OD1 ASP A 458      -7.300 -37.629   0.177  1.00 74.73           O  
+ATOM   2826  OD2 ASP A 458      -6.971 -38.864  -1.615  1.00 71.59           O  
+ATOM   2827  N   TRP A 459      -2.565 -36.463  -2.779  1.00 60.12           N  
+ATOM   2828  CA  TRP A 459      -1.489 -35.615  -3.268  1.00 58.07           C  
+ATOM   2829  C   TRP A 459      -1.746 -35.191  -4.709  1.00 64.65           C  
+ATOM   2830  O   TRP A 459      -2.168 -36.006  -5.542  1.00 63.11           O  
+ATOM   2831  CB  TRP A 459      -0.159 -36.358  -3.191  1.00 56.89           C  
+ATOM   2832  CG  TRP A 459       0.338 -36.660  -1.806  1.00 58.74           C  
+ATOM   2833  CD1 TRP A 459       0.158 -35.908  -0.673  1.00 60.75           C  
+ATOM   2834  CD2 TRP A 459       1.141 -37.779  -1.417  1.00 59.97           C  
+ATOM   2835  NE1 TRP A 459       0.786 -36.505   0.402  1.00 60.88           N  
+ATOM   2836  CE2 TRP A 459       1.401 -37.651  -0.031  1.00 62.91           C  
+ATOM   2837  CE3 TRP A 459       1.666 -38.884  -2.106  1.00 62.30           C  
+ATOM   2838  CZ2 TRP A 459       2.161 -38.586   0.675  1.00 63.59           C  
+ATOM   2839  CZ3 TRP A 459       2.419 -39.810  -1.403  1.00 60.58           C  
+ATOM   2840  CH2 TRP A 459       2.660 -39.654  -0.027  1.00 58.34           C  
+ATOM   2841  N   ARG A 460      -1.478 -33.915  -5.002  1.00 62.14           N  
+ATOM   2842  CA  ARG A 460      -1.494 -33.407  -6.365  1.00 66.09           C  
+ATOM   2843  C   ARG A 460      -0.162 -32.758  -6.695  1.00 68.37           C  
+ATOM   2844  O   ARG A 460       0.549 -32.278  -5.808  1.00 65.16           O  
+ATOM   2845  CB  ARG A 460      -2.627 -32.403  -6.614  1.00 71.71           C  
+ATOM   2846  CG  ARG A 460      -3.963 -33.086  -6.839  1.00 71.33           C  
+ATOM   2847  CD  ARG A 460      -4.647 -33.299  -5.520  1.00 74.09           C  
+ATOM   2848  NE  ARG A 460      -5.978 -33.874  -5.656  1.00 79.04           N  
+ATOM   2849  CZ  ARG A 460      -6.260 -35.172  -5.500  1.00 79.25           C  
+ATOM   2850  NH1 ARG A 460      -5.315 -36.058  -5.175  1.00 73.94           N  
+ATOM   2851  NH2 ARG A 460      -7.519 -35.590  -5.627  1.00 84.72           N  
+ATOM   2852  N   SER A 461       0.167 -32.744  -7.984  1.00 70.91           N  
+ATOM   2853  CA  SER A 461       1.420 -32.157  -8.424  1.00 70.70           C  
+ATOM   2854  C   SER A 461       1.243 -31.597  -9.822  1.00 73.03           C  
+ATOM   2855  O   SER A 461       0.260 -31.883 -10.514  1.00 75.53           O  
+ATOM   2856  CB  SER A 461       2.539 -33.188  -8.419  1.00 70.14           C  
+ATOM   2857  OG  SER A 461       2.132 -34.307  -9.183  1.00 75.63           O  
+ATOM   2858  N   GLY A 462       2.219 -30.806 -10.242  1.00 72.69           N  
+ATOM   2859  CA  GLY A 462       2.181 -30.254 -11.586  1.00 74.72           C  
+ATOM   2860  C   GLY A 462       3.335 -29.303 -11.806  1.00 76.87           C  
+ATOM   2861  O   GLY A 462       4.104 -28.990 -10.889  1.00 79.26           O  
+ATOM   2862  N   SER A 463       3.452 -28.850 -13.046  1.00 79.76           N  
+ATOM   2863  CA  SER A 463       4.505 -27.918 -13.401  1.00 80.67           C  
+ATOM   2864  C   SER A 463       3.978 -26.496 -13.324  1.00 81.30           C  
+ATOM   2865  O   SER A 463       2.846 -26.209 -13.729  1.00 78.43           O  
+ATOM   2866  CB  SER A 463       5.044 -28.203 -14.797  1.00 77.36           C  
+ATOM   2867  OG  SER A 463       3.975 -28.348 -15.706  1.00 87.67           O  
+ATOM   2868  N   ALA A 464       4.808 -25.613 -12.785  1.00 85.21           N  
+ATOM   2869  CA  ALA A 464       4.479 -24.211 -12.615  1.00 85.77           C  
+ATOM   2870  C   ALA A 464       5.306 -23.360 -13.566  1.00 89.99           C  
+ATOM   2871  O   ALA A 464       6.307 -23.813 -14.135  1.00 89.60           O  
+ATOM   2872  CB  ALA A 464       4.735 -23.768 -11.176  1.00 86.96           C  
+ATOM   2873  N   SER A 465       4.880 -22.108 -13.726  1.00 91.83           N  
+ATOM   2874  CA  SER A 465       5.649 -21.180 -14.542  1.00 91.41           C  
+ATOM   2875  C   SER A 465       7.048 -21.009 -13.963  1.00 95.52           C  
+ATOM   2876  O   SER A 465       7.252 -21.026 -12.743  1.00 97.03           O  
+ATOM   2877  CB  SER A 465       4.940 -19.822 -14.658  1.00 89.55           C  
+ATOM   2878  OG  SER A 465       4.640 -19.240 -13.401  1.00 90.07           O  
+ATOM   2879  N   ALA A 466       8.022 -20.893 -14.855  1.00 96.68           N  
+ATOM   2880  CA  ALA A 466       9.360 -20.561 -14.416  1.00 95.59           C  
+ATOM   2881  C   ALA A 466       9.331 -19.192 -13.765  1.00 94.24           C  
+ATOM   2882  O   ALA A 466       8.754 -18.239 -14.299  1.00 94.36           O  
+ATOM   2883  CB  ALA A 466      10.331 -20.584 -15.592  1.00104.67           C  
+ATOM   2884  N   LEU A 467       9.914 -19.118 -12.587  1.00100.51           N  
+ATOM   2885  CA  LEU A 467      10.061 -17.878 -11.856  1.00102.31           C  
+ATOM   2886  C   LEU A 467      11.491 -17.398 -12.034  1.00105.59           C  
+ATOM   2887  O   LEU A 467      12.426 -18.204 -12.077  1.00107.37           O  
+ATOM   2888  CB  LEU A 467       9.731 -18.084 -10.373  1.00101.83           C  
+ATOM   2889  CG  LEU A 467       9.683 -16.824  -9.514  1.00102.75           C  
+ATOM   2890  CD1 LEU A 467       8.385 -16.064  -9.751  1.00105.19           C  
+ATOM   2891  CD2 LEU A 467       9.861 -17.190  -8.055  1.00 98.89           C  
+ATOM   2892  N   ASP A 468      11.645 -16.089 -12.185  1.00107.90           N  
+ATOM   2893  CA  ASP A 468      12.953 -15.459 -12.275  1.00110.66           C  
+ATOM   2894  C   ASP A 468      13.589 -15.264 -10.900  1.00115.00           C  
+ATOM   2895  O   ASP A 468      12.952 -14.750  -9.975  1.00115.44           O  
+ATOM   2896  CB  ASP A 468      12.801 -14.148 -13.041  1.00118.90           C  
+ATOM   2897  CG  ASP A 468      14.065 -13.334 -13.082  1.00125.39           C  
+ATOM   2898  OD1 ASP A 468      15.097 -13.768 -13.644  1.00128.41           O  
+ATOM   2899  OD2 ASP A 468      13.973 -12.167 -12.663  1.00127.69           O  
+ATOM   2900  N   ALA A 469      14.853 -15.707 -10.780  1.00119.59           N  
+ATOM   2901  CA  ALA A 469      15.563 -15.778  -9.497  1.00114.98           C  
+ATOM   2902  C   ALA A 469      15.806 -14.398  -8.902  1.00116.46           C  
+ATOM   2903  O   ALA A 469      15.812 -14.232  -7.672  1.00114.06           O  
+ATOM   2904  CB  ALA A 469      16.903 -16.502  -9.675  1.00110.78           C  
+ATOM   2905  N   PHE A 470      16.036 -13.405  -9.763  1.00118.00           N  
+ATOM   2906  CA  PHE A 470      16.474 -12.075  -9.379  1.00115.53           C  
+ATOM   2907  C   PHE A 470      15.487 -11.112 -10.004  1.00118.43           C  
+ATOM   2908  O   PHE A 470      15.359 -11.099 -11.234  1.00121.18           O  
+ATOM   2909  CB  PHE A 470      17.737 -11.670 -10.094  1.00117.00           C  
+ATOM   2910  CG  PHE A 470      18.746 -12.729 -10.190  1.00115.52           C  
+ATOM   2911  CD1 PHE A 470      19.635 -13.022  -9.203  1.00119.83           C  
+ATOM   2912  CD2 PHE A 470      18.793 -13.446 -11.380  1.00118.47           C  
+ATOM   2913  CE1 PHE A 470      20.558 -14.033  -9.396  1.00123.49           C  
+ATOM   2914  CE2 PHE A 470      19.694 -14.429 -11.577  1.00121.89           C  
+ATOM   2915  CZ  PHE A 470      20.582 -14.734 -10.592  1.00123.10           C  
+ATOM   2916  N   ASN A 471      14.908 -10.209  -9.233  1.00118.93           N  
+ATOM   2917  CA  ASN A 471      13.888  -9.409  -9.930  1.00121.04           C  
+ATOM   2918  C   ASN A 471      12.757 -10.334 -10.380  1.00120.01           C  
+ATOM   2919  O   ASN A 471      12.459 -10.401 -11.576  1.00122.96           O  
+ATOM   2920  CB  ASN A 471      14.464  -8.629 -11.147  1.00117.21           C  
+ATOM   2921  CG  ASN A 471      15.700  -7.762 -10.804  1.00118.05           C  
+ATOM   2922  OD1 ASN A 471      15.595  -6.838 -10.000  1.00118.19           O  
+ATOM   2923  ND2 ASN A 471      16.829  -7.984 -11.504  1.00118.81           N  
+ATOM   2924  N   PRO A 472      12.117 -11.066  -9.472  1.00116.36           N  
+ATOM   2925  CA  PRO A 472      11.028 -11.966  -9.870  1.00114.88           C  
+ATOM   2926  C   PRO A 472       9.720 -11.217 -10.063  1.00113.57           C  
+ATOM   2927  O   PRO A 472       9.592 -10.042  -9.729  1.00116.90           O  
+ATOM   2928  CB  PRO A 472      10.934 -12.941  -8.690  1.00114.17           C  
+ATOM   2929  CG  PRO A 472      11.368 -12.115  -7.516  1.00116.30           C  
+ATOM   2930  CD  PRO A 472      12.492 -11.253  -8.058  1.00115.95           C  
+ATOM   2931  N   VAL A 473       8.739 -11.910 -10.635  1.00108.18           N  
+ATOM   2932  CA  VAL A 473       7.385 -11.370 -10.713  1.00103.24           C  
+ATOM   2933  C   VAL A 473       6.397 -12.504 -10.521  1.00108.23           C  
+ATOM   2934  O   VAL A 473       6.285 -13.396 -11.370  1.00109.82           O  
+ATOM   2935  CB  VAL A 473       7.096 -10.643 -12.028  1.00108.60           C  
+ATOM   2936  CG1 VAL A 473       5.609 -10.296 -12.108  1.00111.57           C  
+ATOM   2937  CG2 VAL A 473       7.927  -9.381 -12.095  1.00112.20           C  
+ATOM   2938  N   TYR A 474       5.670 -12.459  -9.420  1.00108.00           N  
+ATOM   2939  CA  TYR A 474       4.688 -13.474  -9.112  1.00105.51           C  
+ATOM   2940  C   TYR A 474       3.406 -13.179  -9.898  1.00103.17           C  
+ATOM   2941  O   TYR A 474       3.339 -12.242 -10.698  1.00100.99           O  
+ATOM   2942  CB  TYR A 474       4.483 -13.519  -7.599  1.00103.94           C  
+ATOM   2943  CG  TYR A 474       5.782 -13.605  -6.786  1.00107.31           C  
+ATOM   2944  CD1 TYR A 474       6.701 -14.638  -6.994  1.00107.18           C  
+ATOM   2945  CD2 TYR A 474       6.091 -12.651  -5.813  1.00109.06           C  
+ATOM   2946  CE1 TYR A 474       7.889 -14.722  -6.246  1.00104.81           C  
+ATOM   2947  CE2 TYR A 474       7.275 -12.729  -5.060  1.00110.36           C  
+ATOM   2948  CZ  TYR A 474       8.168 -13.765  -5.283  1.00106.87           C  
+ATOM   2949  OH  TYR A 474       9.332 -13.835  -4.542  1.00103.17           O  
+ATOM   2950  N   GLY A 475       2.373 -13.986  -9.680  1.00103.43           N  
+ATOM   2951  CA  GLY A 475       1.106 -13.818 -10.362  1.00102.50           C  
+ATOM   2952  C   GLY A 475       0.850 -14.821 -11.464  1.00103.75           C  
+ATOM   2953  O   GLY A 475      -0.277 -14.882 -11.986  1.00104.26           O  
+ATOM   2954  N   ASP A 476       1.865 -15.601 -11.834  1.00102.76           N  
+ATOM   2955  CA  ASP A 476       1.724 -16.638 -12.849  1.00 99.93           C  
+ATOM   2956  C   ASP A 476       1.474 -17.956 -12.129  1.00 98.33           C  
+ATOM   2957  O   ASP A 476       2.382 -18.760 -11.905  1.00101.39           O  
+ATOM   2958  CB  ASP A 476       2.968 -16.707 -13.719  1.00 98.91           C  
+ATOM   2959  CG  ASP A 476       2.717 -17.445 -15.003  1.00104.33           C  
+ATOM   2960  OD1 ASP A 476       1.561 -17.877 -15.209  1.00101.86           O  
+ATOM   2961  OD2 ASP A 476       3.659 -17.572 -15.813  1.00107.11           O  
+ATOM   2962  N   ASP A 477       0.215 -18.170 -11.744  1.00 96.51           N  
+ATOM   2963  CA  ASP A 477      -0.145 -19.288 -10.878  1.00 96.88           C  
+ATOM   2964  C   ASP A 477      -0.973 -20.351 -11.602  1.00 92.57           C  
+ATOM   2965  O   ASP A 477      -1.721 -21.103 -10.973  1.00 93.61           O  
+ATOM   2966  CB  ASP A 477      -0.878 -18.778  -9.641  1.00 94.85           C  
+ATOM   2967  CG  ASP A 477      -2.228 -18.190  -9.976  1.00 97.66           C  
+ATOM   2968  OD1 ASP A 477      -2.499 -17.968 -11.185  1.00 95.25           O  
+ATOM   2969  OD2 ASP A 477      -3.006 -17.936  -9.029  1.00 99.66           O  
+ATOM   2970  N   ALA A 478      -0.846 -20.433 -12.920  1.00 90.37           N  
+ATOM   2971  CA  ALA A 478      -1.431 -21.544 -13.652  1.00 87.84           C  
+ATOM   2972  C   ALA A 478      -0.612 -22.802 -13.402  1.00 87.95           C  
+ATOM   2973  O   ALA A 478       0.613 -22.744 -13.268  1.00 90.75           O  
+ATOM   2974  CB  ALA A 478      -1.485 -21.232 -15.145  1.00 85.45           C  
+ATOM   2975  N   ILE A 479      -1.289 -23.944 -13.324  1.00 84.99           N  
+ATOM   2976  CA  ILE A 479      -0.626 -25.210 -13.034  1.00 82.89           C  
+ATOM   2977  C   ILE A 479      -1.042 -26.254 -14.060  1.00 81.74           C  
+ATOM   2978  O   ILE A 479      -2.234 -26.401 -14.353  1.00 83.77           O  
+ATOM   2979  CB  ILE A 479      -0.951 -25.702 -11.619  1.00 81.72           C  
+ATOM   2980  CG1 ILE A 479      -0.523 -24.657 -10.612  1.00 84.08           C  
+ATOM   2981  CG2 ILE A 479      -0.170 -26.961 -11.331  1.00 80.13           C  
+ATOM   2982  CD1 ILE A 479       0.970 -24.627 -10.482  1.00 82.19           C  
+ATOM   2983  N   SER A 480      -0.061 -26.981 -14.603  1.00 79.31           N  
+ATOM   2984  CA  SER A 480      -0.311 -28.117 -15.493  1.00 77.19           C  
+ATOM   2985  C   SER A 480      -0.199 -29.374 -14.639  1.00 75.61           C  
+ATOM   2986  O   SER A 480       0.907 -29.841 -14.368  1.00 75.29           O  
+ATOM   2987  CB  SER A 480       0.680 -28.159 -16.656  1.00 78.79           C  
+ATOM   2988  OG  SER A 480       0.637 -26.992 -17.463  1.00 87.21           O  
+ATOM   2989  N   TYR A 481      -1.344 -29.942 -14.243  1.00 75.94           N  
+ATOM   2990  CA  TYR A 481      -1.388 -30.975 -13.200  1.00 75.49           C  
+ATOM   2991  C   TYR A 481      -0.957 -32.351 -13.694  1.00 72.67           C  
+ATOM   2992  O   TYR A 481      -1.370 -32.808 -14.759  1.00 71.69           O  
+ATOM   2993  CB  TYR A 481      -2.798 -31.095 -12.617  1.00 74.18           C  
+ATOM   2994  CG  TYR A 481      -3.144 -29.962 -11.694  1.00 75.88           C  
+ATOM   2995  CD1 TYR A 481      -3.775 -28.822 -12.176  1.00 73.97           C  
+ATOM   2996  CD2 TYR A 481      -2.823 -30.021 -10.351  1.00 74.31           C  
+ATOM   2997  CE1 TYR A 481      -4.078 -27.775 -11.348  1.00 77.90           C  
+ATOM   2998  CE2 TYR A 481      -3.129 -28.972  -9.508  1.00 78.02           C  
+ATOM   2999  CZ  TYR A 481      -3.756 -27.847 -10.016  1.00 81.58           C  
+ATOM   3000  OH  TYR A 481      -4.071 -26.783  -9.194  1.00 92.28           O  
+ATOM   3001  N   PHE A 482      -0.166 -33.028 -12.892  1.00 72.07           N  
+ATOM   3002  CA  PHE A 482       0.192 -34.387 -13.255  1.00 70.22           C  
+ATOM   3003  C   PHE A 482      -0.897 -35.314 -12.738  1.00 70.24           C  
+ATOM   3004  O   PHE A 482      -1.871 -34.847 -12.136  1.00 68.24           O  
+ATOM   3005  CB  PHE A 482       1.572 -34.750 -12.693  1.00 72.22           C  
+ATOM   3006  CG  PHE A 482       2.663 -33.776 -13.091  1.00 72.21           C  
+ATOM   3007  CD1 PHE A 482       3.596 -33.334 -12.176  1.00 74.34           C  
+ATOM   3008  CD2 PHE A 482       2.741 -33.298 -14.384  1.00 73.93           C  
+ATOM   3009  CE1 PHE A 482       4.590 -32.434 -12.552  1.00 76.21           C  
+ATOM   3010  CE2 PHE A 482       3.732 -32.401 -14.762  1.00 74.93           C  
+ATOM   3011  CZ  PHE A 482       4.655 -31.971 -13.844  1.00 75.53           C  
+ATOM   3012  N   PRO A 483      -0.799 -36.615 -12.990  1.00 70.04           N  
+ATOM   3013  CA  PRO A 483      -1.735 -37.550 -12.362  1.00 70.04           C  
+ATOM   3014  C   PRO A 483      -1.677 -37.449 -10.851  1.00 70.88           C  
+ATOM   3015  O   PRO A 483      -0.606 -37.301 -10.261  1.00 71.62           O  
+ATOM   3016  CB  PRO A 483      -1.258 -38.917 -12.861  1.00 74.68           C  
+ATOM   3017  CG  PRO A 483      -0.596 -38.619 -14.160  1.00 69.75           C  
+ATOM   3018  CD  PRO A 483       0.048 -37.271 -13.997  1.00 69.88           C  
+ATOM   3019  N   ASP A 484      -2.856 -37.519 -10.233  1.00 69.88           N  
+ATOM   3020  CA  ASP A 484      -2.984 -37.458  -8.786  1.00 66.73           C  
+ATOM   3021  C   ASP A 484      -2.418 -38.735  -8.174  1.00 66.88           C  
+ATOM   3022  O   ASP A 484      -2.067 -39.689  -8.871  1.00 72.66           O  
+ATOM   3023  CB  ASP A 484      -4.446 -37.264  -8.389  1.00 65.58           C  
+ATOM   3024  CG  ASP A 484      -5.042 -36.003  -8.986  1.00 70.20           C  
+ATOM   3025  OD1 ASP A 484      -4.246 -35.200  -9.535  1.00 70.87           O  
+ATOM   3026  OD2 ASP A 484      -6.290 -35.828  -8.929  1.00 70.72           O  
+ATOM   3027  N   ASP A 485      -2.329 -38.756  -6.848  1.00 60.66           N  
+ATOM   3028  CA  ASP A 485      -1.777 -39.905  -6.147  1.00 61.54           C  
+ATOM   3029  C   ASP A 485      -2.411 -39.966  -4.764  1.00 63.57           C  
+ATOM   3030  O   ASP A 485      -2.282 -39.026  -3.977  1.00 60.68           O  
+ATOM   3031  CB  ASP A 485      -0.259 -39.788  -6.056  1.00 63.31           C  
+ATOM   3032  CG  ASP A 485       0.424 -41.129  -5.962  1.00 65.97           C  
+ATOM   3033  OD1 ASP A 485       0.135 -42.010  -6.818  1.00 69.35           O  
+ATOM   3034  OD2 ASP A 485       1.242 -41.293  -5.026  1.00 67.73           O  
+ATOM   3035  N   ASN A 486      -3.115 -41.051  -4.468  1.00 66.08           N  
+ATOM   3036  CA  ASN A 486      -3.854 -41.168  -3.220  1.00 58.35           C  
+ATOM   3037  C   ASN A 486      -3.396 -42.435  -2.508  1.00 56.33           C  
+ATOM   3038  O   ASN A 486      -3.240 -43.489  -3.136  1.00 59.76           O  
+ATOM   3039  CB  ASN A 486      -5.364 -41.188  -3.509  1.00 63.88           C  
+ATOM   3040  CG  ASN A 486      -5.814 -39.998  -4.386  1.00 63.02           C  
+ATOM   3041  OD1 ASN A 486      -5.213 -38.920  -4.340  1.00 61.06           O  
+ATOM   3042  ND2 ASN A 486      -6.884 -40.191  -5.167  1.00 67.63           N  
+ATOM   3043  N   HIS A 487      -3.154 -42.333  -1.209  1.00 57.92           N  
+ATOM   3044  CA  HIS A 487      -2.713 -43.482  -0.442  1.00 57.91           C  
+ATOM   3045  C   HIS A 487      -3.372 -43.471   0.915  1.00 56.09           C  
+ATOM   3046  O   HIS A 487      -3.681 -42.409   1.453  1.00 55.01           O  
+ATOM   3047  CB  HIS A 487      -1.203 -43.486  -0.246  1.00 61.20           C  
+ATOM   3048  CG  HIS A 487      -0.437 -43.665  -1.514  1.00 61.32           C  
+ATOM   3049  ND1 HIS A 487      -0.159 -44.905  -2.045  1.00 66.16           N  
+ATOM   3050  CD2 HIS A 487       0.090 -42.759  -2.371  1.00 58.28           C  
+ATOM   3051  CE1 HIS A 487       0.518 -44.757  -3.170  1.00 69.17           C  
+ATOM   3052  NE2 HIS A 487       0.687 -43.465  -3.387  1.00 67.04           N  
+ATOM   3053  N   THR A 488      -3.598 -44.656   1.445  1.00 56.00           N  
+ATOM   3054  CA  THR A 488      -3.891 -44.856   2.849  1.00 51.01           C  
+ATOM   3055  C   THR A 488      -2.695 -45.628   3.387  1.00 57.55           C  
+ATOM   3056  O   THR A 488      -2.517 -46.807   3.075  1.00 60.32           O  
+ATOM   3057  CB  THR A 488      -5.197 -45.623   3.038  1.00 55.48           C  
+ATOM   3058  OG1 THR A 488      -6.322 -44.765   2.785  1.00 61.87           O  
+ATOM   3059  CG2 THR A 488      -5.300 -46.185   4.433  1.00 56.05           C  
+ATOM   3060  N   ARG A 489      -1.861 -44.970   4.165  1.00 55.24           N  
+ATOM   3061  CA  ARG A 489      -0.702 -45.609   4.754  1.00 50.50           C  
+ATOM   3062  C   ARG A 489      -1.020 -46.028   6.179  1.00 54.86           C  
+ATOM   3063  O   ARG A 489      -1.688 -45.288   6.905  1.00 52.57           O  
+ATOM   3064  CB  ARG A 489       0.473 -44.652   4.734  1.00 48.40           C  
+ATOM   3065  CG  ARG A 489       0.905 -44.369   3.356  1.00 56.82           C  
+ATOM   3066  CD  ARG A 489       1.676 -43.090   3.308  1.00 57.22           C  
+ATOM   3067  NE  ARG A 489       2.828 -43.062   4.204  1.00 56.76           N  
+ATOM   3068  CZ  ARG A 489       4.009 -43.598   3.922  1.00 59.31           C  
+ATOM   3069  NH1 ARG A 489       4.197 -44.237   2.776  1.00 61.89           N  
+ATOM   3070  NH2 ARG A 489       5.002 -43.500   4.792  1.00 63.10           N  
+ATOM   3071  N   ARG A 490      -0.557 -47.218   6.571  1.00 56.59           N  
+ATOM   3072  CA  ARG A 490      -0.801 -47.752   7.906  1.00 50.70           C  
+ATOM   3073  C   ARG A 490       0.507 -48.273   8.486  1.00 53.07           C  
+ATOM   3074  O   ARG A 490       1.398 -48.715   7.757  1.00 56.68           O  
+ATOM   3075  CB  ARG A 490      -1.846 -48.888   7.899  1.00 53.79           C  
+ATOM   3076  CG  ARG A 490      -3.300 -48.411   7.779  1.00 57.38           C  
+ATOM   3077  CD  ARG A 490      -4.362 -49.440   8.229  1.00 60.91           C  
+ATOM   3078  NE  ARG A 490      -5.131 -50.010   7.117  1.00 75.01           N  
+ATOM   3079  CZ  ARG A 490      -5.338 -51.314   6.924  1.00 84.29           C  
+ATOM   3080  NH1 ARG A 490      -4.839 -52.190   7.792  1.00 81.71           N  
+ATOM   3081  NH2 ARG A 490      -6.056 -51.744   5.876  1.00 81.61           N  
+ATOM   3082  N   LEU A 491       0.626 -48.203   9.808  1.00 52.12           N  
+ATOM   3083  CA  LEU A 491       1.774 -48.779  10.494  1.00 54.37           C  
+ATOM   3084  C   LEU A 491       1.343 -49.245  11.877  1.00 54.95           C  
+ATOM   3085  O   LEU A 491       0.736 -48.473  12.629  1.00 53.27           O  
+ATOM   3086  CB  LEU A 491       2.909 -47.772  10.612  1.00 58.01           C  
+ATOM   3087  CG  LEU A 491       4.059 -48.370  11.413  1.00 52.57           C  
+ATOM   3088  CD1 LEU A 491       5.397 -47.802  10.925  1.00 53.47           C  
+ATOM   3089  CD2 LEU A 491       3.853 -48.152  12.888  1.00 51.31           C  
+ATOM   3090  N   GLU A 492       1.655 -50.494  12.214  1.00 54.18           N  
+ATOM   3091  CA  GLU A 492       1.494 -51.019  13.561  1.00 52.20           C  
+ATOM   3092  C   GLU A 492       2.871 -51.337  14.107  1.00 56.89           C  
+ATOM   3093  O   GLU A 492       3.767 -51.742  13.360  1.00 59.95           O  
+ATOM   3094  CB  GLU A 492       0.658 -52.300  13.572  1.00 60.03           C  
+ATOM   3095  CG  GLU A 492      -0.858 -52.183  13.696  1.00 62.96           C  
+ATOM   3096  CD  GLU A 492      -1.531 -53.570  13.801  1.00 71.07           C  
+ATOM   3097  OE1 GLU A 492      -1.192 -54.343  14.734  1.00 64.46           O  
+ATOM   3098  OE2 GLU A 492      -2.391 -53.891  12.943  1.00 78.22           O  
+ATOM   3099  N   GLN A 493       3.041 -51.170  15.413  1.00 55.52           N  
+ATOM   3100  CA  GLN A 493       4.225 -51.717  16.063  1.00 53.71           C  
+ATOM   3101  C   GLN A 493       3.869 -52.151  17.470  1.00 55.13           C  
+ATOM   3102  O   GLN A 493       3.346 -51.366  18.270  1.00 53.85           O  
+ATOM   3103  CB  GLN A 493       5.375 -50.733  16.091  1.00 49.23           C  
+ATOM   3104  CG  GLN A 493       6.401 -51.058  17.156  1.00 52.20           C  
+ATOM   3105  CD  GLN A 493       7.691 -50.274  16.974  1.00 51.36           C  
+ATOM   3106  OE1 GLN A 493       8.022 -49.826  15.882  1.00 55.72           O  
+ATOM   3107  NE2 GLN A 493       8.399 -50.065  18.057  1.00 55.81           N  
+ATOM   3108  N   THR A 494       4.140 -53.412  17.748  1.00 55.85           N  
+ATOM   3109  CA  THR A 494       3.977 -53.978  19.065  1.00 53.21           C  
+ATOM   3110  C   THR A 494       5.361 -54.312  19.573  1.00 56.25           C  
+ATOM   3111  O   THR A 494       6.123 -55.001  18.883  1.00 58.74           O  
+ATOM   3112  CB  THR A 494       3.115 -55.226  19.005  1.00 55.84           C  
+ATOM   3113  OG1 THR A 494       1.807 -54.852  18.564  1.00 58.89           O  
+ATOM   3114  CG2 THR A 494       3.029 -55.871  20.383  1.00 52.07           C  
+ATOM   3115  N   GLY A 495       5.691 -53.797  20.745  1.00 51.93           N  
+ATOM   3116  CA  GLY A 495       7.009 -53.973  21.322  1.00 55.32           C  
+ATOM   3117  C   GLY A 495       6.880 -54.611  22.690  1.00 56.22           C  
+ATOM   3118  O   GLY A 495       5.938 -54.314  23.432  1.00 55.00           O  
+ATOM   3119  N   VAL A 496       7.811 -55.509  23.000  1.00 53.74           N  
+ATOM   3120  CA  VAL A 496       7.928 -56.112  24.321  1.00 53.44           C  
+ATOM   3121  C   VAL A 496       9.381 -56.043  24.716  1.00 55.90           C  
+ATOM   3122  O   VAL A 496      10.243 -56.543  23.980  1.00 56.61           O  
+ATOM   3123  CB  VAL A 496       7.460 -57.566  24.347  1.00 55.51           C  
+ATOM   3124  CG1 VAL A 496       7.949 -58.203  25.609  1.00 59.22           C  
+ATOM   3125  CG2 VAL A 496       5.960 -57.608  24.287  1.00 56.18           C  
+ATOM   3126  N   TYR A 497       9.669 -55.405  25.848  1.00 54.23           N  
+ATOM   3127  CA  TYR A 497      11.057 -55.116  26.158  1.00 54.52           C  
+ATOM   3128  C   TYR A 497      11.328 -55.461  27.603  1.00 59.50           C  
+ATOM   3129  O   TYR A 497      10.414 -55.729  28.391  1.00 60.59           O  
+ATOM   3130  CB  TYR A 497      11.425 -53.657  25.868  1.00 53.61           C  
+ATOM   3131  CG  TYR A 497      10.520 -52.620  26.492  1.00 55.69           C  
+ATOM   3132  CD1 TYR A 497      10.904 -51.948  27.644  1.00 57.32           C  
+ATOM   3133  CD2 TYR A 497       9.285 -52.302  25.925  1.00 55.41           C  
+ATOM   3134  CE1 TYR A 497      10.089 -50.977  28.214  1.00 56.19           C  
+ATOM   3135  CE2 TYR A 497       8.457 -51.337  26.492  1.00 54.72           C  
+ATOM   3136  CZ  TYR A 497       8.871 -50.674  27.635  1.00 55.00           C  
+ATOM   3137  OH  TYR A 497       8.074 -49.706  28.198  1.00 54.82           O  
+ATOM   3138  N   LEU A 498      12.612 -55.474  27.934  1.00 60.88           N  
+ATOM   3139  CA  LEU A 498      13.026 -55.884  29.258  1.00 56.25           C  
+ATOM   3140  C   LEU A 498      14.403 -55.301  29.532  1.00 55.95           C  
+ATOM   3141  O   LEU A 498      15.246 -55.237  28.633  1.00 58.38           O  
+ATOM   3142  CB  LEU A 498      13.038 -57.399  29.347  1.00 54.52           C  
+ATOM   3143  CG  LEU A 498      13.426 -57.893  30.731  1.00 63.61           C  
+ATOM   3144  CD1 LEU A 498      12.378 -57.495  31.772  1.00 62.72           C  
+ATOM   3145  CD2 LEU A 498      13.609 -59.388  30.699  1.00 58.58           C  
+ATOM   3146  N   GLN A 499      14.614 -54.854  30.762  1.00 58.18           N  
+ATOM   3147  CA  GLN A 499      15.845 -54.158  31.089  1.00 58.09           C  
+ATOM   3148  C   GLN A 499      16.110 -54.319  32.562  1.00 60.02           C  
+ATOM   3149  O   GLN A 499      15.174 -54.397  33.359  1.00 59.82           O  
+ATOM   3150  CB  GLN A 499      15.777 -52.674  30.756  1.00 55.56           C  
+ATOM   3151  CG  GLN A 499      16.695 -51.829  31.588  1.00 56.34           C  
+ATOM   3152  CD  GLN A 499      16.515 -50.382  31.275  1.00 55.09           C  
+ATOM   3153  OE1 GLN A 499      16.830 -49.944  30.177  1.00 60.09           O  
+ATOM   3154  NE2 GLN A 499      15.978 -49.628  32.217  1.00 59.22           N  
+ATOM   3155  N   ASP A 500      17.395 -54.357  32.916  1.00 64.04           N  
+ATOM   3156  CA  ASP A 500      17.808 -54.423  34.308  1.00 61.06           C  
+ATOM   3157  C   ASP A 500      19.023 -53.539  34.520  1.00 59.54           C  
+ATOM   3158  O   ASP A 500      20.042 -53.699  33.839  1.00 60.37           O  
+ATOM   3159  CB  ASP A 500      18.148 -55.853  34.743  1.00 63.79           C  
+ATOM   3160  CG  ASP A 500      18.262 -55.984  36.279  1.00 70.73           C  
+ATOM   3161  OD1 ASP A 500      17.702 -55.097  36.970  1.00 72.76           O  
+ATOM   3162  OD2 ASP A 500      18.908 -56.938  36.802  1.00 68.76           O  
+ATOM   3163  N   LEU A 501      18.915 -52.637  35.493  1.00 61.51           N  
+ATOM   3164  CA  LEU A 501      20.005 -51.772  35.930  1.00 60.69           C  
+ATOM   3165  C   LEU A 501      20.554 -52.353  37.232  1.00 63.63           C  
+ATOM   3166  O   LEU A 501      19.922 -52.256  38.287  1.00 66.27           O  
+ATOM   3167  CB  LEU A 501      19.507 -50.340  36.100  1.00 60.94           C  
+ATOM   3168  CG  LEU A 501      18.578 -49.842  34.984  1.00 54.27           C  
+ATOM   3169  CD1 LEU A 501      18.304 -48.355  35.112  1.00 47.39           C  
+ATOM   3170  CD2 LEU A 501      19.174 -50.162  33.633  1.00 57.96           C  
+ATOM   3171  N   ILE A 502      21.737 -52.950  37.164  1.00 63.80           N  
+ATOM   3172  CA  ILE A 502      22.283 -53.714  38.275  1.00 60.64           C  
+ATOM   3173  C   ILE A 502      23.453 -52.944  38.851  1.00 65.04           C  
+ATOM   3174  O   ILE A 502      24.485 -52.780  38.187  1.00 64.44           O  
+ATOM   3175  CB  ILE A 502      22.719 -55.105  37.826  1.00 59.04           C  
+ATOM   3176  CG1 ILE A 502      21.626 -55.699  36.958  1.00 63.93           C  
+ATOM   3177  CG2 ILE A 502      22.978 -55.982  39.033  1.00 64.18           C  
+ATOM   3178  CD1 ILE A 502      22.117 -56.804  36.081  1.00 64.56           C  
+ATOM   3179  N   ASP A 503      23.271 -52.450  40.067  1.00 69.29           N  
+ATOM   3180  CA  ASP A 503      24.326 -51.697  40.775  1.00 65.48           C  
+ATOM   3181  C   ASP A 503      25.024 -52.570  41.806  1.00 66.50           C  
+ATOM   3182  O   ASP A 503      24.458 -52.787  42.842  1.00 69.09           O  
+ATOM   3183  CB  ASP A 503      23.740 -50.574  41.610  1.00 62.98           C  
+ATOM   3184  CG  ASP A 503      22.961 -49.603  40.779  1.00 70.24           C  
+ATOM   3185  OD1 ASP A 503      22.713 -49.916  39.631  1.00 69.04           O  
+ATOM   3186  OD2 ASP A 503      22.628 -48.555  41.303  1.00 74.98           O  
+ATOM   3187  N   ILE A 504      26.211 -53.067  41.515  1.00 65.19           N  
+ATOM   3188  CA  ILE A 504      26.898 -53.785  42.616  1.00 69.47           C  
+ATOM   3189  C   ILE A 504      28.157 -53.001  42.978  1.00 71.43           C  
+ATOM   3190  O   ILE A 504      29.007 -52.850  42.119  1.00 71.25           O  
+ATOM   3191  CB  ILE A 504      27.165 -55.241  42.262  1.00 64.48           C  
+ATOM   3192  CG1 ILE A 504      27.850 -55.935  43.426  1.00 71.72           C  
+ATOM   3193  CG2 ILE A 504      27.968 -55.344  41.003  1.00 67.16           C  
+ATOM   3194  CD1 ILE A 504      28.133 -57.377  43.167  1.00 79.85           C  
+ATOM   3195  N   ASP A 505      28.244 -52.567  44.233  1.00 71.87           N  
+ATOM   3196  CA  ASP A 505      29.357 -51.730  44.740  1.00 75.65           C  
+ATOM   3197  C   ASP A 505      29.284 -50.557  43.779  1.00 75.81           C  
+ATOM   3198  O   ASP A 505      28.223 -49.992  43.659  1.00 78.21           O  
+ATOM   3199  CB  ASP A 505      30.692 -52.465  44.799  1.00 79.74           C  
+ATOM   3200  CG  ASP A 505      30.612 -53.704  45.652  1.00 87.52           C  
+ATOM   3201  OD1 ASP A 505      30.175 -53.580  46.787  1.00 91.93           O  
+ATOM   3202  OD2 ASP A 505      30.986 -54.775  45.169  1.00 89.42           O  
+ATOM   3203  N   GLN A 506      30.407 -50.134  43.233  1.00 69.67           N  
+ATOM   3204  CA  GLN A 506      30.430 -48.885  42.450  1.00 64.24           C  
+ATOM   3205  C   GLN A 506      30.049 -49.195  41.015  1.00 63.33           C  
+ATOM   3206  O   GLN A 506      29.774 -48.278  40.298  1.00 65.38           O  
+ATOM   3207  CB  GLN A 506      31.823 -48.272  42.510  1.00 68.57           C  
+ATOM   3208  CG  GLN A 506      32.338 -48.073  43.920  1.00 70.58           C  
+ATOM   3209  CD  GLN A 506      31.662 -46.916  44.601  1.00 74.51           C  
+ATOM   3210  OE1 GLN A 506      31.188 -47.029  45.713  1.00 79.29           O  
+ATOM   3211  NE2 GLN A 506      31.604 -45.788  43.925  1.00 75.06           N  
+ATOM   3212  N   TRP A 507      30.032 -50.464  40.647  1.00 62.84           N  
+ATOM   3213  CA  TRP A 507      29.690 -50.855  39.266  1.00 58.85           C  
+ATOM   3214  C   TRP A 507      28.214 -50.556  39.002  1.00 64.22           C  
+ATOM   3215  O   TRP A 507      27.409 -50.663  39.904  1.00 66.67           O  
+ATOM   3216  CB  TRP A 507      29.961 -52.337  39.080  1.00 57.40           C  
+ATOM   3217  CG  TRP A 507      31.358 -52.748  38.746  1.00 65.50           C  
+ATOM   3218  CD1 TRP A 507      32.211 -53.426  39.560  1.00 65.93           C  
+ATOM   3219  CD2 TRP A 507      32.048 -52.611  37.494  1.00 62.43           C  
+ATOM   3220  NE1 TRP A 507      33.379 -53.689  38.915  1.00 62.75           N  
+ATOM   3221  CE2 TRP A 507      33.310 -53.202  37.650  1.00 56.12           C  
+ATOM   3222  CE3 TRP A 507      31.734 -52.037  36.266  1.00 61.08           C  
+ATOM   3223  CZ2 TRP A 507      34.249 -53.244  36.637  1.00 55.55           C  
+ATOM   3224  CZ3 TRP A 507      32.665 -52.081  35.259  1.00 59.10           C  
+ATOM   3225  CH2 TRP A 507      33.903 -52.680  35.443  1.00 59.98           C  
+ATOM   3226  N   ARG A 508      27.894 -50.187  37.776  1.00 60.15           N  
+ATOM   3227  CA  ARG A 508      26.520 -49.923  37.335  1.00 55.37           C  
+ATOM   3228  C   ARG A 508      26.402 -50.680  36.029  1.00 57.65           C  
+ATOM   3229  O   ARG A 508      27.271 -50.549  35.238  1.00 56.59           O  
+ATOM   3230  CB  ARG A 508      26.358 -48.433  37.108  1.00 57.76           C  
+ATOM   3231  CG  ARG A 508      26.654 -47.611  38.344  1.00 59.91           C  
+ATOM   3232  CD  ARG A 508      25.726 -47.959  39.463  1.00 60.41           C  
+ATOM   3233  NE  ARG A 508      25.736 -46.982  40.521  1.00 59.99           N  
+ATOM   3234  CZ  ARG A 508      26.200 -47.220  41.725  1.00 64.87           C  
+ATOM   3235  NH1 ARG A 508      26.690 -48.405  42.014  1.00 64.91           N  
+ATOM   3236  NH2 ARG A 508      26.160 -46.283  42.641  1.00 62.96           N  
+ATOM   3237  N   PHE A 509      25.366 -51.480  35.866  1.00 61.43           N  
+ATOM   3238  CA  PHE A 509      25.211 -52.311  34.679  1.00 57.58           C  
+ATOM   3239  C   PHE A 509      23.815 -52.139  34.109  1.00 59.82           C  
+ATOM   3240  O   PHE A 509      22.819 -52.323  34.820  1.00 58.69           O  
+ATOM   3241  CB  PHE A 509      25.462 -53.788  34.991  1.00 56.96           C  
+ATOM   3242  CG  PHE A 509      26.862 -54.078  35.424  1.00 59.28           C  
+ATOM   3243  CD1 PHE A 509      27.917 -53.976  34.525  1.00 59.48           C  
+ATOM   3244  CD2 PHE A 509      27.134 -54.432  36.732  1.00 59.75           C  
+ATOM   3245  CE1 PHE A 509      29.223 -54.226  34.927  1.00 59.78           C  
+ATOM   3246  CE2 PHE A 509      28.439 -54.684  37.142  1.00 61.38           C  
+ATOM   3247  CZ  PHE A 509      29.487 -54.583  36.243  1.00 57.89           C  
+ATOM   3248  N   SER A 510      23.750 -51.819  32.822  1.00 60.83           N  
+ATOM   3249  CA  SER A 510      22.499 -51.745  32.096  1.00 55.04           C  
+ATOM   3250  C   SER A 510      22.365 -52.979  31.221  1.00 56.68           C  
+ATOM   3251  O   SER A 510      23.357 -53.454  30.657  1.00 56.43           O  
+ATOM   3252  CB  SER A 510      22.438 -50.497  31.219  1.00 59.84           C  
+ATOM   3253  OG  SER A 510      21.251 -50.504  30.432  1.00 63.85           O  
+ATOM   3254  N   LEU A 511      21.139 -53.491  31.108  1.00 57.43           N  
+ATOM   3255  CA  LEU A 511      20.838 -54.592  30.204  1.00 53.75           C  
+ATOM   3256  C   LEU A 511      19.462 -54.376  29.613  1.00 61.28           C  
+ATOM   3257  O   LEU A 511      18.511 -54.096  30.350  1.00 64.22           O  
+ATOM   3258  CB  LEU A 511      20.849 -55.929  30.921  1.00 49.89           C  
+ATOM   3259  CG  LEU A 511      22.185 -56.343  31.509  1.00 57.06           C  
+ATOM   3260  CD1 LEU A 511      21.940 -57.304  32.646  1.00 58.85           C  
+ATOM   3261  CD2 LEU A 511      23.061 -56.962  30.450  1.00 58.76           C  
+ATOM   3262  N   GLY A 512      19.344 -54.541  28.306  1.00 60.08           N  
+ATOM   3263  CA  GLY A 512      18.059 -54.382  27.655  1.00 57.05           C  
+ATOM   3264  C   GLY A 512      17.923 -55.347  26.506  1.00 58.84           C  
+ATOM   3265  O   GLY A 512      18.911 -55.702  25.853  1.00 55.68           O  
+ATOM   3266  N   LEU A 513      16.679 -55.778  26.267  1.00 61.59           N  
+ATOM   3267  CA  LEU A 513      16.291 -56.595  25.125  1.00 60.46           C  
+ATOM   3268  C   LEU A 513      14.840 -56.314  24.780  1.00 57.65           C  
+ATOM   3269  O   LEU A 513      14.023 -56.019  25.660  1.00 54.56           O  
+ATOM   3270  CB  LEU A 513      16.444 -58.088  25.389  1.00 59.47           C  
+ATOM   3271  CG  LEU A 513      17.869 -58.596  25.257  1.00 65.40           C  
+ATOM   3272  CD1 LEU A 513      17.808 -60.087  25.079  1.00 67.03           C  
+ATOM   3273  CD2 LEU A 513      18.563 -57.925  24.071  1.00 68.88           C  
+ATOM   3274  N   ARG A 514      14.520 -56.450  23.493  1.00 60.05           N  
+ATOM   3275  CA  ARG A 514      13.216 -56.047  22.984  1.00 57.35           C  
+ATOM   3276  C   ARG A 514      12.945 -56.799  21.692  1.00 56.52           C  
+ATOM   3277  O   ARG A 514      13.800 -56.811  20.801  1.00 60.50           O  
+ATOM   3278  CB  ARG A 514      13.175 -54.533  22.736  1.00 56.73           C  
+ATOM   3279  CG  ARG A 514      11.950 -54.086  21.959  1.00 58.27           C  
+ATOM   3280  CD  ARG A 514      11.698 -52.612  22.149  1.00 55.12           C  
+ATOM   3281  NE  ARG A 514      10.465 -52.225  21.484  1.00 55.80           N  
+ATOM   3282  CZ  ARG A 514       9.691 -51.220  21.883  1.00 59.00           C  
+ATOM   3283  NH1 ARG A 514      10.029 -50.490  22.952  1.00 56.13           N  
+ATOM   3284  NH2 ARG A 514       8.572 -50.948  21.217  1.00 59.03           N  
+ATOM   3285  N   GLN A 515      11.779 -57.441  21.607  1.00 56.94           N  
+ATOM   3286  CA  GLN A 515      11.277 -58.004  20.359  1.00 63.07           C  
+ATOM   3287  C   GLN A 515      10.210 -57.073  19.817  1.00 61.53           C  
+ATOM   3288  O   GLN A 515       9.463 -56.452  20.584  1.00 58.11           O  
+ATOM   3289  CB  GLN A 515      10.699 -59.417  20.533  1.00 62.06           C  
+ATOM   3290  CG  GLN A 515      10.616 -60.238  19.236  1.00 68.32           C  
+ATOM   3291  CD  GLN A 515      11.892 -61.030  18.947  1.00 76.63           C  
+ATOM   3292  OE1 GLN A 515      12.665 -61.338  19.854  1.00 74.78           O  
+ATOM   3293  NE2 GLN A 515      12.111 -61.365  17.676  1.00 82.31           N  
+ATOM   3294  N   ASP A 516      10.153 -56.962  18.496  1.00 64.94           N  
+ATOM   3295  CA  ASP A 516       9.251 -56.014  17.871  1.00 62.44           C  
+ATOM   3296  C   ASP A 516       8.565 -56.686  16.705  1.00 62.66           C  
+ATOM   3297  O   ASP A 516       9.219 -57.351  15.898  1.00 63.82           O  
+ATOM   3298  CB  ASP A 516      10.007 -54.772  17.397  1.00 59.84           C  
+ATOM   3299  CG  ASP A 516      10.167 -53.742  18.493  1.00 60.38           C  
+ATOM   3300  OD1 ASP A 516       9.134 -53.235  18.990  1.00 59.82           O  
+ATOM   3301  OD2 ASP A 516      11.326 -53.486  18.900  1.00 64.19           O  
+ATOM   3302  N   TRP A 517       7.257 -56.513  16.623  1.00 62.32           N  
+ATOM   3303  CA  TRP A 517       6.522 -56.875  15.430  1.00 65.69           C  
+ATOM   3304  C   TRP A 517       6.046 -55.588  14.794  1.00 60.39           C  
+ATOM   3305  O   TRP A 517       5.344 -54.800  15.434  1.00 58.55           O  
+ATOM   3306  CB  TRP A 517       5.361 -57.809  15.752  1.00 72.02           C  
+ATOM   3307  CG  TRP A 517       5.847 -59.050  16.399  1.00 72.15           C  
+ATOM   3308  CD1 TRP A 517       6.195 -60.216  15.779  1.00 74.62           C  
+ATOM   3309  CD2 TRP A 517       6.075 -59.252  17.801  1.00 77.07           C  
+ATOM   3310  NE1 TRP A 517       6.615 -61.136  16.711  1.00 79.20           N  
+ATOM   3311  CE2 TRP A 517       6.549 -60.569  17.960  1.00 79.73           C  
+ATOM   3312  CE3 TRP A 517       5.913 -58.447  18.942  1.00 74.13           C  
+ATOM   3313  CZ2 TRP A 517       6.869 -61.101  19.214  1.00 79.92           C  
+ATOM   3314  CZ3 TRP A 517       6.225 -58.982  20.194  1.00 66.41           C  
+ATOM   3315  CH2 TRP A 517       6.701 -60.292  20.313  1.00 72.75           C  
+ATOM   3316  N   VAL A 518       6.458 -55.373  13.557  1.00 59.73           N  
+ATOM   3317  CA  VAL A 518       6.099 -54.198  12.787  1.00 58.50           C  
+ATOM   3318  C   VAL A 518       5.238 -54.625  11.614  1.00 62.24           C  
+ATOM   3319  O   VAL A 518       5.377 -55.737  11.096  1.00 58.52           O  
+ATOM   3320  CB  VAL A 518       7.353 -53.453  12.300  1.00 57.77           C  
+ATOM   3321  CG1 VAL A 518       6.978 -52.373  11.292  1.00 62.29           C  
+ATOM   3322  CG2 VAL A 518       8.081 -52.853  13.478  1.00 54.74           C  
+ATOM   3323  N   SER A 519       4.330 -53.737  11.209  1.00 63.73           N  
+ATOM   3324  CA  SER A 519       3.546 -53.913   9.992  1.00 61.47           C  
+ATOM   3325  C   SER A 519       3.392 -52.561   9.323  1.00 59.35           C  
+ATOM   3326  O   SER A 519       3.018 -51.589   9.984  1.00 60.68           O  
+ATOM   3327  CB  SER A 519       2.172 -54.499  10.292  1.00 61.22           C  
+ATOM   3328  OG  SER A 519       2.321 -55.793  10.841  1.00 71.03           O  
+ATOM   3329  N   VAL A 520       3.701 -52.491   8.037  1.00 58.97           N  
+ATOM   3330  CA  VAL A 520       3.453 -51.303   7.239  1.00 60.44           C  
+ATOM   3331  C   VAL A 520       2.673 -51.708   6.010  1.00 59.26           C  
+ATOM   3332  O   VAL A 520       2.995 -52.714   5.371  1.00 64.84           O  
+ATOM   3333  CB  VAL A 520       4.750 -50.604   6.816  1.00 59.46           C  
+ATOM   3334  CG1 VAL A 520       4.409 -49.269   6.133  1.00 57.42           C  
+ATOM   3335  CG2 VAL A 520       5.625 -50.411   8.015  1.00 56.19           C  
+ATOM   3336  N   THR A 521       1.650 -50.928   5.675  1.00 59.91           N  
+ATOM   3337  CA  THR A 521       0.926 -51.148   4.433  1.00 66.20           C  
+ATOM   3338  C   THR A 521       0.638 -49.807   3.777  1.00 60.94           C  
+ATOM   3339  O   THR A 521       0.662 -48.753   4.420  1.00 59.75           O  
+ATOM   3340  CB  THR A 521      -0.371 -51.915   4.661  1.00 68.34           C  
+ATOM   3341  OG1 THR A 521      -1.296 -51.064   5.338  1.00 68.08           O  
+ATOM   3342  CG2 THR A 521      -0.093 -53.125   5.550  1.00 68.71           C  
+ATOM   3343  N   ASP A 522       0.377 -49.867   2.477  1.00 65.55           N  
+ATOM   3344  CA  ASP A 522       0.208 -48.676   1.644  1.00 62.00           C  
+ATOM   3345  C   ASP A 522      -0.813 -49.025   0.557  1.00 64.36           C  
+ATOM   3346  O   ASP A 522      -0.451 -49.562  -0.489  1.00 70.51           O  
+ATOM   3347  CB  ASP A 522       1.548 -48.256   1.051  1.00 59.51           C  
+ATOM   3348  CG  ASP A 522       1.467 -46.964   0.261  1.00 63.84           C  
+ATOM   3349  OD1 ASP A 522       0.517 -46.813  -0.536  1.00 67.11           O  
+ATOM   3350  OD2 ASP A 522       2.352 -46.095   0.436  1.00 63.42           O  
+ATOM   3351  N   LYS A 523      -2.087 -48.720   0.816  1.00 65.37           N  
+ATOM   3352  CA  LYS A 523      -3.107 -48.838  -0.229  1.00 67.00           C  
+ATOM   3353  C   LYS A 523      -2.946 -47.630  -1.134  1.00 68.43           C  
+ATOM   3354  O   LYS A 523      -3.343 -46.512  -0.792  1.00 65.44           O  
+ATOM   3355  CB  LYS A 523      -4.525 -48.928   0.337  1.00 62.87           C  
+ATOM   3356  CG  LYS A 523      -5.632 -49.318  -0.683  1.00 70.79           C  
+ATOM   3357  CD  LYS A 523      -7.041 -48.766  -0.312  1.00 75.30           C  
+ATOM   3358  CE  LYS A 523      -7.663 -49.467   0.935  1.00 80.51           C  
+ATOM   3359  NZ  LYS A 523      -9.057 -49.006   1.250  1.00 90.79           N  
+ATOM   3360  N   ASN A 524      -2.278 -47.833  -2.258  1.00 69.97           N  
+ATOM   3361  CA  ASN A 524      -2.463 -46.901  -3.346  1.00 68.36           C  
+ATOM   3362  C   ASN A 524      -3.938 -46.904  -3.686  1.00 71.32           C  
+ATOM   3363  O   ASN A 524      -4.456 -47.866  -4.265  1.00 74.68           O  
+ATOM   3364  CB  ASN A 524      -1.637 -47.309  -4.551  1.00 72.25           C  
+ATOM   3365  CG  ASN A 524      -1.643 -46.265  -5.601  1.00 72.51           C  
+ATOM   3366  OD1 ASN A 524      -2.605 -45.497  -5.714  1.00 72.59           O  
+ATOM   3367  ND2 ASN A 524      -0.595 -46.225  -6.399  1.00 73.99           N  
+ATOM   3368  N   ARG A 525      -4.616 -45.829  -3.310  1.00 68.30           N  
+ATOM   3369  CA  ARG A 525      -6.057 -45.831  -3.331  1.00 67.58           C  
+ATOM   3370  C   ARG A 525      -6.568 -45.289  -4.650  1.00 73.37           C  
+ATOM   3371  O   ARG A 525      -7.777 -45.360  -4.912  1.00 74.55           O  
+ATOM   3372  CB  ARG A 525      -6.593 -45.025  -2.141  1.00 64.36           C  
+ATOM   3373  CG  ARG A 525      -8.015 -45.335  -1.760  1.00 77.94           C  
+ATOM   3374  CD  ARG A 525      -8.320 -44.596  -0.499  1.00 77.32           C  
+ATOM   3375  NE  ARG A 525      -8.258 -43.176  -0.797  1.00 75.22           N  
+ATOM   3376  CZ  ARG A 525      -7.269 -42.390  -0.399  1.00 61.87           C  
+ATOM   3377  NH1 ARG A 525      -6.289 -42.900   0.342  1.00 58.17           N  
+ATOM   3378  NH2 ARG A 525      -7.267 -41.097  -0.722  1.00 58.72           N  
+ATOM   3379  N   SER A 526      -5.656 -44.786  -5.499  1.00 69.39           N  
+ATOM   3380  CA  SER A 526      -5.935 -44.563  -6.917  1.00 76.62           C  
+ATOM   3381  C   SER A 526      -5.843 -45.866  -7.708  1.00 79.60           C  
+ATOM   3382  O   SER A 526      -6.706 -46.149  -8.550  1.00 78.28           O  
+ATOM   3383  CB  SER A 526      -4.942 -43.561  -7.509  1.00 71.85           C  
+ATOM   3384  OG  SER A 526      -4.836 -42.385  -6.728  1.00 69.57           O  
+ATOM   3385  N   THR A 527      -4.795 -46.665  -7.451  1.00 81.07           N  
+ATOM   3386  CA  THR A 527      -4.523 -47.913  -8.163  1.00 75.83           C  
+ATOM   3387  C   THR A 527      -5.139 -49.145  -7.511  1.00 78.37           C  
+ATOM   3388  O   THR A 527      -5.300 -50.158  -8.196  1.00 80.57           O  
+ATOM   3389  CB  THR A 527      -3.014 -48.148  -8.278  1.00 77.26           C  
+ATOM   3390  OG1 THR A 527      -2.473 -48.516  -6.994  1.00 76.07           O  
+ATOM   3391  CG2 THR A 527      -2.331 -46.881  -8.759  1.00 77.04           C  
+ATOM   3392  N   GLY A 528      -5.476 -49.093  -6.222  1.00 79.18           N  
+ATOM   3393  CA  GLY A 528      -6.196 -50.165  -5.559  1.00 80.14           C  
+ATOM   3394  C   GLY A 528      -5.345 -51.259  -4.962  1.00 76.83           C  
+ATOM   3395  O   GLY A 528      -5.901 -52.256  -4.483  1.00 76.23           O  
+ATOM   3396  N   SER A 529      -4.021 -51.090  -4.958  1.00 77.26           N  
+ATOM   3397  CA  SER A 529      -3.071 -52.108  -4.532  1.00 80.83           C  
+ATOM   3398  C   SER A 529      -2.429 -51.722  -3.211  1.00 78.99           C  
+ATOM   3399  O   SER A 529      -1.880 -50.617  -3.073  1.00 77.48           O  
+ATOM   3400  CB  SER A 529      -1.973 -52.281  -5.571  1.00 83.88           C  
+ATOM   3401  OG  SER A 529      -1.320 -51.030  -5.696  1.00 84.86           O  
+ATOM   3402  N   LYS A 530      -2.469 -52.665  -2.267  1.00 74.98           N  
+ATOM   3403  CA  LYS A 530      -1.804 -52.559  -0.978  1.00 75.57           C  
+ATOM   3404  C   LYS A 530      -0.399 -53.138  -1.088  1.00 76.16           C  
+ATOM   3405  O   LYS A 530      -0.226 -54.339  -1.310  1.00 77.98           O  
+ATOM   3406  CB  LYS A 530      -2.605 -53.259   0.132  1.00 78.12           C  
+ATOM   3407  CG  LYS A 530      -3.862 -52.540   0.630  1.00 81.03           C  
+ATOM   3408  CD  LYS A 530      -4.593 -53.289   1.729  1.00 81.87           C  
+ATOM   3409  CE  LYS A 530      -5.869 -52.580   2.168  1.00 86.38           C  
+ATOM   3410  NZ  LYS A 530      -6.527 -53.116   3.406  1.00 91.14           N  
+ATOM   3411  N   ALA A 531       0.601 -52.274  -0.965  1.00 75.16           N  
+ATOM   3412  CA  ALA A 531       1.864 -52.718  -0.401  1.00 71.27           C  
+ATOM   3413  C   ALA A 531       1.583 -53.121   1.028  1.00 73.76           C  
+ATOM   3414  O   ALA A 531       1.187 -52.282   1.841  1.00 74.31           O  
+ATOM   3415  CB  ALA A 531       2.918 -51.613  -0.432  1.00 71.77           C  
+ATOM   3416  N   ASP A 532       1.790 -54.391   1.351  1.00 77.96           N  
+ATOM   3417  CA  ASP A 532       1.373 -54.909   2.649  1.00 77.93           C  
+ATOM   3418  C   ASP A 532       2.470 -55.786   3.236  1.00 81.50           C  
+ATOM   3419  O   ASP A 532       2.731 -56.868   2.705  1.00 88.84           O  
+ATOM   3420  CB  ASP A 532       0.070 -55.695   2.490  1.00 81.31           C  
+ATOM   3421  CG  ASP A 532      -0.554 -56.068   3.815  1.00 88.03           C  
+ATOM   3422  OD1 ASP A 532      -1.800 -55.970   3.915  1.00 88.52           O  
+ATOM   3423  OD2 ASP A 532       0.194 -56.465   4.744  1.00 91.25           O  
+ATOM   3424  N   ASP A 533       3.043 -55.369   4.371  1.00 77.80           N  
+ATOM   3425  CA  ASP A 533       4.305 -55.918   4.872  1.00 78.16           C  
+ATOM   3426  C   ASP A 533       4.353 -55.865   6.387  1.00 75.79           C  
+ATOM   3427  O   ASP A 533       3.695 -55.035   7.017  1.00 75.19           O  
+ATOM   3428  CB  ASP A 533       5.488 -55.132   4.337  1.00 77.38           C  
+ATOM   3429  CG  ASP A 533       5.585 -55.208   2.866  1.00 86.17           C  
+ATOM   3430  OD1 ASP A 533       4.954 -56.077   2.241  1.00 87.50           O  
+ATOM   3431  OD2 ASP A 533       6.173 -54.293   2.308  1.00 94.70           O  
+ATOM   3432  N   ASP A 534       5.190 -56.733   6.966  1.00 71.94           N  
+ATOM   3433  CA  ASP A 534       5.386 -56.722   8.415  1.00 76.20           C  
+ATOM   3434  C   ASP A 534       6.529 -57.622   8.888  1.00 76.98           C  
+ATOM   3435  O   ASP A 534       6.612 -58.793   8.503  1.00 74.56           O  
+ATOM   3436  CB  ASP A 534       4.087 -57.126   9.101  1.00 77.00           C  
+ATOM   3437  CG  ASP A 534       3.435 -58.292   8.421  1.00 77.71           C  
+ATOM   3438  OD1 ASP A 534       3.956 -58.698   7.360  1.00 81.22           O  
+ATOM   3439  OD2 ASP A 534       2.412 -58.791   8.932  1.00 83.26           O  
+ATOM   3440  N   TRP A 535       7.368 -57.095   9.776  1.00 73.78           N  
+ATOM   3441  CA  TRP A 535       8.597 -57.720  10.223  1.00 69.52           C  
+ATOM   3442  C   TRP A 535       8.470 -58.079  11.694  1.00 69.45           C  
+ATOM   3443  O   TRP A 535       7.518 -57.688  12.382  1.00 66.54           O  
+ATOM   3444  CB  TRP A 535       9.792 -56.777   9.993  1.00 71.34           C  
+ATOM   3445  CG  TRP A 535       9.918 -56.387   8.564  1.00 72.70           C  
+ATOM   3446  CD1 TRP A 535      10.712 -56.987   7.638  1.00 79.91           C  
+ATOM   3447  CD2 TRP A 535       9.219 -55.336   7.870  1.00 74.95           C  
+ATOM   3448  NE1 TRP A 535      10.557 -56.386   6.408  1.00 83.46           N  
+ATOM   3449  CE2 TRP A 535       9.645 -55.371   6.520  1.00 82.15           C  
+ATOM   3450  CE3 TRP A 535       8.278 -54.373   8.252  1.00 75.63           C  
+ATOM   3451  CZ2 TRP A 535       9.160 -54.479   5.547  1.00 83.71           C  
+ATOM   3452  CZ3 TRP A 535       7.790 -53.486   7.274  1.00 79.33           C  
+ATOM   3453  CH2 TRP A 535       8.238 -53.550   5.943  1.00 80.71           C  
+ATOM   3454  N   GLU A 536       9.437 -58.860  12.164  1.00 70.04           N  
+ATOM   3455  CA  GLU A 536       9.649 -59.049  13.589  1.00 70.99           C  
+ATOM   3456  C   GLU A 536      11.144 -58.959  13.834  1.00 71.78           C  
+ATOM   3457  O   GLU A 536      11.930 -59.691  13.224  1.00 71.21           O  
+ATOM   3458  CB  GLU A 536       9.079 -60.376  14.088  1.00 71.52           C  
+ATOM   3459  CG  GLU A 536      10.028 -61.538  14.022  1.00 78.55           C  
+ATOM   3460  CD  GLU A 536       9.327 -62.828  14.341  1.00 87.20           C  
+ATOM   3461  OE1 GLU A 536       8.081 -62.806  14.395  1.00 88.92           O  
+ATOM   3462  OE2 GLU A 536      10.008 -63.848  14.569  1.00 90.03           O  
+ATOM   3463  N   LYS A 537      11.536 -58.048  14.702  1.00 71.80           N  
+ATOM   3464  CA  LYS A 537      12.932 -57.713  14.841  1.00 68.01           C  
+ATOM   3465  C   LYS A 537      13.302 -57.707  16.315  1.00 69.37           C  
+ATOM   3466  O   LYS A 537      12.454 -57.552  17.197  1.00 68.44           O  
+ATOM   3467  CB  LYS A 537      13.221 -56.371  14.172  1.00 66.51           C  
+ATOM   3468  CG  LYS A 537      14.682 -56.094  14.020  1.00 72.24           C  
+ATOM   3469  CD  LYS A 537      15.344 -57.290  13.370  1.00 79.97           C  
+ATOM   3470  CE  LYS A 537      16.826 -57.082  13.205  1.00 79.15           C  
+ATOM   3471  NZ  LYS A 537      17.441 -58.403  12.939  1.00 81.72           N  
+ATOM   3472  N   PHE A 538      14.590 -57.899  16.565  1.00 74.81           N  
+ATOM   3473  CA  PHE A 538      15.130 -58.123  17.897  1.00 70.44           C  
+ATOM   3474  C   PHE A 538      16.309 -57.184  18.115  1.00 68.09           C  
+ATOM   3475  O   PHE A 538      17.255 -57.181  17.320  1.00 72.26           O  
+ATOM   3476  CB  PHE A 538      15.559 -59.585  18.031  1.00 74.30           C  
+ATOM   3477  CG  PHE A 538      16.146 -59.922  19.357  1.00 77.93           C  
+ATOM   3478  CD1 PHE A 538      15.370 -60.494  20.348  1.00 78.64           C  
+ATOM   3479  CD2 PHE A 538      17.484 -59.657  19.622  1.00 79.78           C  
+ATOM   3480  CE1 PHE A 538      15.920 -60.804  21.587  1.00 78.85           C  
+ATOM   3481  CE2 PHE A 538      18.042 -59.961  20.855  1.00 78.92           C  
+ATOM   3482  CZ  PHE A 538      17.255 -60.534  21.841  1.00 79.29           C  
+ATOM   3483  N   THR A 539      16.269 -56.406  19.196  1.00 65.57           N  
+ATOM   3484  CA  THR A 539      17.311 -55.428  19.488  1.00 63.05           C  
+ATOM   3485  C   THR A 539      17.769 -55.582  20.938  1.00 63.03           C  
+ATOM   3486  O   THR A 539      16.987 -55.968  21.810  1.00 62.94           O  
+ATOM   3487  CB  THR A 539      16.791 -53.998  19.235  1.00 56.07           C  
+ATOM   3488  OG1 THR A 539      15.759 -53.690  20.173  1.00 58.81           O  
+ATOM   3489  CG2 THR A 539      16.167 -53.940  17.843  1.00 63.74           C  
+ATOM   3490  N   GLY A 540      19.052 -55.296  21.201  1.00 62.60           N  
+ATOM   3491  CA  GLY A 540      19.578 -55.401  22.546  1.00 59.07           C  
+ATOM   3492  C   GLY A 540      20.561 -54.293  22.888  1.00 55.63           C  
+ATOM   3493  O   GLY A 540      21.117 -53.613  22.019  1.00 56.84           O  
+ATOM   3494  N   ARG A 541      20.798 -54.157  24.183  1.00 55.90           N  
+ATOM   3495  CA  ARG A 541      21.749 -53.170  24.656  1.00 54.93           C  
+ATOM   3496  C   ARG A 541      22.324 -53.642  25.977  1.00 54.16           C  
+ATOM   3497  O   ARG A 541      21.624 -54.259  26.782  1.00 57.67           O  
+ATOM   3498  CB  ARG A 541      21.080 -51.809  24.835  1.00 58.13           C  
+ATOM   3499  CG  ARG A 541      21.933 -50.771  25.544  1.00 57.86           C  
+ATOM   3500  CD  ARG A 541      21.062 -49.608  25.934  1.00 50.71           C  
+ATOM   3501  NE  ARG A 541      20.130 -50.059  26.944  1.00 61.21           N  
+ATOM   3502  CZ  ARG A 541      19.347 -49.247  27.627  1.00 64.47           C  
+ATOM   3503  NH1 ARG A 541      19.393 -47.940  27.382  1.00 57.53           N  
+ATOM   3504  NH2 ARG A 541      18.525 -49.749  28.543  1.00 62.59           N  
+ATOM   3505  N   ILE A 542      23.595 -53.312  26.198  1.00 55.09           N  
+ATOM   3506  CA  ILE A 542      24.320 -53.645  27.422  1.00 58.04           C  
+ATOM   3507  C   ILE A 542      25.314 -52.523  27.743  1.00 58.28           C  
+ATOM   3508  O   ILE A 542      26.139 -52.143  26.902  1.00 53.75           O  
+ATOM   3509  CB  ILE A 542      25.046 -55.000  27.290  1.00 56.01           C  
+ATOM   3510  CG1 ILE A 542      25.768 -55.348  28.589  1.00 54.49           C  
+ATOM   3511  CG2 ILE A 542      26.024 -54.988  26.130  1.00 54.63           C  
+ATOM   3512  CD1 ILE A 542      26.624 -56.578  28.474  1.00 54.59           C  
+ATOM   3513  N   GLY A 543      25.251 -52.010  28.974  1.00 63.15           N  
+ATOM   3514  CA  GLY A 543      26.142 -50.950  29.403  1.00 56.22           C  
+ATOM   3515  C   GLY A 543      26.754 -51.220  30.759  1.00 56.65           C  
+ATOM   3516  O   GLY A 543      26.055 -51.658  31.685  1.00 58.06           O  
+ATOM   3517  N   ALA A 544      28.063 -50.981  30.876  1.00 55.79           N  
+ATOM   3518  CA  ALA A 544      28.810 -51.155  32.115  1.00 54.58           C  
+ATOM   3519  C   ALA A 544      29.571 -49.881  32.461  1.00 54.17           C  
+ATOM   3520  O   ALA A 544      30.239 -49.288  31.607  1.00 55.32           O  
+ATOM   3521  CB  ALA A 544      29.801 -52.320  32.010  1.00 53.42           C  
+ATOM   3522  N   LEU A 545      29.537 -49.506  33.733  1.00 56.66           N  
+ATOM   3523  CA  LEU A 545      30.056 -48.217  34.150  1.00 53.73           C  
+ATOM   3524  C   LEU A 545      30.632 -48.377  35.541  1.00 56.31           C  
+ATOM   3525  O   LEU A 545      29.967 -48.958  36.400  1.00 62.69           O  
+ATOM   3526  CB  LEU A 545      28.931 -47.188  34.176  1.00 49.72           C  
+ATOM   3527  CG  LEU A 545      29.361 -45.821  34.684  1.00 53.63           C  
+ATOM   3528  CD1 LEU A 545      28.545 -44.747  33.998  1.00 50.96           C  
+ATOM   3529  CD2 LEU A 545      29.244 -45.733  36.200  1.00 54.87           C  
+ATOM   3530  N   TYR A 546      31.831 -47.855  35.783  1.00 54.17           N  
+ATOM   3531  CA  TYR A 546      32.384 -47.828  37.129  1.00 55.91           C  
+ATOM   3532  C   TYR A 546      32.357 -46.404  37.643  1.00 55.52           C  
+ATOM   3533  O   TYR A 546      32.786 -45.473  36.952  1.00 56.80           O  
+ATOM   3534  CB  TYR A 546      33.805 -48.389  37.194  1.00 57.59           C  
+ATOM   3535  CG  TYR A 546      34.210 -48.802  38.607  1.00 63.62           C  
+ATOM   3536  CD1 TYR A 546      34.677 -47.857  39.519  1.00 65.37           C  
+ATOM   3537  CD2 TYR A 546      34.126 -50.137  39.033  1.00 65.43           C  
+ATOM   3538  CE1 TYR A 546      35.046 -48.225  40.822  1.00 66.69           C  
+ATOM   3539  CE2 TYR A 546      34.498 -50.513  40.339  1.00 68.22           C  
+ATOM   3540  CZ  TYR A 546      34.955 -49.549  41.225  1.00 68.62           C  
+ATOM   3541  OH  TYR A 546      35.321 -49.893  42.509  1.00 69.34           O  
+ATOM   3542  N   LEU A 547      31.853 -46.215  38.840  1.00 56.05           N  
+ATOM   3543  CA  LEU A 547      31.768 -44.839  39.350  1.00 59.02           C  
+ATOM   3544  C   LEU A 547      32.676 -44.675  40.555  1.00 64.42           C  
+ATOM   3545  O   LEU A 547      32.435 -45.311  41.547  1.00 64.90           O  
+ATOM   3546  CB  LEU A 547      30.329 -44.543  39.745  1.00 62.29           C  
+ATOM   3547  CG  LEU A 547      30.160 -43.340  40.652  1.00 62.57           C  
+ATOM   3548  CD1 LEU A 547      30.136 -42.058  39.862  1.00 63.40           C  
+ATOM   3549  CD2 LEU A 547      28.887 -43.473  41.428  1.00 65.42           C  
+ATOM   3550  N   PHE A 548      33.693 -43.841  40.419  1.00 64.14           N  
+ATOM   3551  CA  PHE A 548      34.654 -43.590  41.508  1.00 65.01           C  
+ATOM   3552  C   PHE A 548      34.027 -42.621  42.492  1.00 67.98           C  
+ATOM   3553  O   PHE A 548      33.240 -41.838  42.060  1.00 71.94           O  
+ATOM   3554  CB  PHE A 548      35.978 -43.092  40.935  1.00 65.68           C  
+ATOM   3555  CG  PHE A 548      36.726 -44.115  40.130  1.00 62.38           C  
+ATOM   3556  CD1 PHE A 548      37.268 -45.222  40.726  1.00 64.15           C  
+ATOM   3557  CD2 PHE A 548      36.897 -43.966  38.779  1.00 65.99           C  
+ATOM   3558  CE1 PHE A 548      37.950 -46.164  39.990  1.00 63.08           C  
+ATOM   3559  CE2 PHE A 548      37.588 -44.907  38.045  1.00 66.52           C  
+ATOM   3560  CZ  PHE A 548      38.104 -46.009  38.650  1.00 60.88           C  
+ATOM   3561  N   ASP A 549      34.498 -42.608  43.733  1.00 73.39           N  
+ATOM   3562  CA  ASP A 549      33.942 -41.765  44.819  1.00 74.19           C  
+ATOM   3563  C   ASP A 549      34.019 -40.290  44.470  1.00 74.94           C  
+ATOM   3564  O   ASP A 549      33.154 -39.568  44.905  1.00 77.57           O  
+ATOM   3565  CB  ASP A 549      34.752 -41.889  46.098  1.00 77.88           C  
+ATOM   3566  CG  ASP A 549      34.771 -43.279  46.669  1.00 83.85           C  
+ATOM   3567  OD1 ASP A 549      34.803 -43.400  47.885  1.00 87.78           O  
+ATOM   3568  OD2 ASP A 549      34.765 -44.213  45.885  1.00 87.11           O  
+ATOM   3569  N   ASN A 550      35.077 -39.853  43.802  1.00 75.38           N  
+ATOM   3570  CA  ASN A 550      35.212 -38.425  43.428  1.00 74.12           C  
+ATOM   3571  C   ASN A 550      34.167 -37.998  42.403  1.00 73.58           C  
+ATOM   3572  O   ASN A 550      33.972 -36.816  42.292  1.00 77.44           O  
+ATOM   3573  CB  ASN A 550      36.575 -38.063  42.869  1.00 68.99           C  
+ATOM   3574  CG  ASN A 550      36.898 -38.834  41.621  1.00 71.19           C  
+ATOM   3575  OD1 ASN A 550      36.747 -40.038  41.599  1.00 71.21           O  
+ATOM   3576  ND2 ASN A 550      37.361 -38.162  40.592  1.00 71.71           N  
+ATOM   3577  N   GLY A 551      33.649 -38.894  41.575  1.00 69.63           N  
+ATOM   3578  CA  GLY A 551      32.652 -38.454  40.593  1.00 69.48           C  
+ATOM   3579  C   GLY A 551      33.125 -38.764  39.206  1.00 66.80           C  
+ATOM   3580  O   GLY A 551      32.664 -38.144  38.283  1.00 61.18           O  
+ATOM   3581  N   LEU A 552      33.998 -39.746  39.104  1.00 65.18           N  
+ATOM   3582  CA  LEU A 552      34.589 -40.105  37.828  1.00 60.79           C  
+ATOM   3583  C   LEU A 552      33.846 -41.317  37.317  1.00 59.34           C  
+ATOM   3584  O   LEU A 552      33.611 -42.268  38.065  1.00 61.93           O  
+ATOM   3585  CB  LEU A 552      36.054 -40.481  37.988  1.00 64.61           C  
+ATOM   3586  CG  LEU A 552      36.805 -40.573  36.675  1.00 65.86           C  
+ATOM   3587  CD1 LEU A 552      36.981 -39.130  36.214  1.00 64.20           C  
+ATOM   3588  CD2 LEU A 552      38.132 -41.328  36.815  1.00 67.94           C  
+ATOM   3589  N   ALA A 553      33.466 -41.300  36.053  1.00 58.79           N  
+ATOM   3590  CA  ALA A 553      32.589 -42.349  35.552  1.00 56.09           C  
+ATOM   3591  C   ALA A 553      33.046 -42.738  34.165  1.00 55.34           C  
+ATOM   3592  O   ALA A 553      32.538 -42.229  33.162  1.00 57.49           O  
+ATOM   3593  CB  ALA A 553      31.124 -41.908  35.568  1.00 56.70           C  
+ATOM   3594  N   PRO A 554      34.036 -43.614  34.070  1.00 56.20           N  
+ATOM   3595  CA  PRO A 554      34.335 -44.253  32.793  1.00 52.30           C  
+ATOM   3596  C   PRO A 554      33.302 -45.327  32.564  1.00 53.47           C  
+ATOM   3597  O   PRO A 554      32.802 -45.926  33.519  1.00 54.23           O  
+ATOM   3598  CB  PRO A 554      35.708 -44.868  33.024  1.00 53.69           C  
+ATOM   3599  CG  PRO A 554      35.646 -45.231  34.435  1.00 54.15           C  
+ATOM   3600  CD  PRO A 554      34.889 -44.138  35.140  1.00 57.51           C  
+ATOM   3601  N   TYR A 555      32.959 -45.539  31.294  1.00 50.54           N  
+ATOM   3602  CA  TYR A 555      31.889 -46.455  30.945  1.00 50.44           C  
+ATOM   3603  C   TYR A 555      32.020 -46.828  29.479  1.00 52.66           C  
+ATOM   3604  O   TYR A 555      32.707 -46.154  28.701  1.00 49.98           O  
+ATOM   3605  CB  TYR A 555      30.518 -45.824  31.203  1.00 51.67           C  
+ATOM   3606  CG  TYR A 555      30.153 -44.780  30.167  1.00 49.84           C  
+ATOM   3607  CD1 TYR A 555      30.495 -43.449  30.347  1.00 51.95           C  
+ATOM   3608  CD2 TYR A 555      29.454 -45.123  29.021  1.00 50.57           C  
+ATOM   3609  CE1 TYR A 555      30.169 -42.490  29.403  1.00 52.21           C  
+ATOM   3610  CE2 TYR A 555      29.115 -44.167  28.074  1.00 51.12           C  
+ATOM   3611  CZ  TYR A 555      29.480 -42.854  28.274  1.00 50.39           C  
+ATOM   3612  OH  TYR A 555      29.137 -41.901  27.344  1.00 55.41           O  
+ATOM   3613  N   VAL A 556      31.299 -47.894  29.109  1.00 53.75           N  
+ATOM   3614  CA  VAL A 556      31.250 -48.433  27.751  1.00 51.10           C  
+ATOM   3615  C   VAL A 556      29.857 -49.007  27.545  1.00 50.99           C  
+ATOM   3616  O   VAL A 556      29.181 -49.381  28.507  1.00 56.45           O  
+ATOM   3617  CB  VAL A 556      32.319 -49.528  27.524  1.00 50.41           C  
+ATOM   3618  CG1 VAL A 556      32.102 -50.651  28.500  1.00 50.60           C  
+ATOM   3619  CG2 VAL A 556      32.231 -50.091  26.118  1.00 50.82           C  
+ATOM   3620  N   SER A 557      29.428 -49.100  26.284  1.00 50.26           N  
+ATOM   3621  CA  SER A 557      28.043 -49.459  25.984  1.00 53.29           C  
+ATOM   3622  C   SER A 557      27.922 -50.016  24.573  1.00 55.19           C  
+ATOM   3623  O   SER A 557      28.619 -49.563  23.655  1.00 54.35           O  
+ATOM   3624  CB  SER A 557      27.108 -48.250  26.127  1.00 53.87           C  
+ATOM   3625  OG  SER A 557      25.885 -48.491  25.449  1.00 57.12           O  
+ATOM   3626  N   TYR A 558      27.033 -50.997  24.405  1.00 53.80           N  
+ATOM   3627  CA  TYR A 558      26.703 -51.503  23.079  1.00 56.38           C  
+ATOM   3628  C   TYR A 558      25.190 -51.487  22.949  1.00 59.45           C  
+ATOM   3629  O   TYR A 558      24.486 -52.016  23.816  1.00 59.54           O  
+ATOM   3630  CB  TYR A 558      27.266 -52.921  22.835  1.00 56.38           C  
+ATOM   3631  CG  TYR A 558      26.823 -53.536  21.506  1.00 58.57           C  
+ATOM   3632  CD1 TYR A 558      27.624 -53.478  20.364  1.00 59.01           C  
+ATOM   3633  CD2 TYR A 558      25.584 -54.139  21.390  1.00 57.91           C  
+ATOM   3634  CE1 TYR A 558      27.182 -54.026  19.151  1.00 59.32           C  
+ATOM   3635  CE2 TYR A 558      25.149 -54.682  20.198  1.00 55.91           C  
+ATOM   3636  CZ  TYR A 558      25.934 -54.623  19.088  1.00 56.94           C  
+ATOM   3637  OH  TYR A 558      25.445 -55.181  17.929  1.00 67.43           O  
+ATOM   3638  N   SER A 559      24.685 -50.869  21.887  1.00 58.83           N  
+ATOM   3639  CA  SER A 559      23.251 -50.701  21.739  1.00 54.15           C  
+ATOM   3640  C   SER A 559      22.892 -50.931  20.290  1.00 55.07           C  
+ATOM   3641  O   SER A 559      23.734 -50.797  19.402  1.00 57.43           O  
+ATOM   3642  CB  SER A 559      22.788 -49.310  22.181  1.00 55.42           C  
+ATOM   3643  OG  SER A 559      21.413 -49.129  21.856  1.00 67.81           O  
+ATOM   3644  N   GLU A 560      21.631 -51.270  20.050  1.00 57.78           N  
+ATOM   3645  CA  GLU A 560      21.174 -51.519  18.693  1.00 57.27           C  
+ATOM   3646  C   GLU A 560      19.891 -50.759  18.388  1.00 57.37           C  
+ATOM   3647  O   GLU A 560      19.171 -50.319  19.291  1.00 57.07           O  
+ATOM   3648  CB  GLU A 560      20.959 -52.993  18.455  1.00 55.98           C  
+ATOM   3649  CG  GLU A 560      22.222 -53.774  18.515  1.00 59.03           C  
+ATOM   3650  CD  GLU A 560      21.908 -55.231  18.553  1.00 66.12           C  
+ATOM   3651  OE1 GLU A 560      22.805 -56.038  18.218  1.00 70.35           O  
+ATOM   3652  OE2 GLU A 560      20.746 -55.555  18.906  1.00 62.95           O  
+ATOM   3653  N   SER A 561      19.625 -50.594  17.090  1.00 54.74           N  
+ATOM   3654  CA  SER A 561      18.427 -49.900  16.637  1.00 55.86           C  
+ATOM   3655  C   SER A 561      17.973 -50.482  15.300  1.00 59.71           C  
+ATOM   3656  O   SER A 561      18.681 -51.279  14.673  1.00 61.77           O  
+ATOM   3657  CB  SER A 561      18.670 -48.393  16.514  1.00 55.66           C  
+ATOM   3658  OG  SER A 561      19.272 -48.093  15.269  1.00 56.76           O  
+ATOM   3659  N   PHE A 562      16.773 -50.074  14.875  1.00 58.10           N  
+ATOM   3660  CA  PHE A 562      16.193 -50.495  13.603  1.00 58.20           C  
+ATOM   3661  C   PHE A 562      15.087 -49.526  13.202  1.00 60.39           C  
+ATOM   3662  O   PHE A 562      14.552 -48.786  14.038  1.00 59.21           O  
+ATOM   3663  CB  PHE A 562      15.639 -51.916  13.682  1.00 54.69           C  
+ATOM   3664  CG  PHE A 562      14.337 -52.003  14.404  1.00 57.63           C  
+ATOM   3665  CD1 PHE A 562      14.307 -52.278  15.760  1.00 57.69           C  
+ATOM   3666  CD2 PHE A 562      13.137 -51.772  13.739  1.00 59.82           C  
+ATOM   3667  CE1 PHE A 562      13.095 -52.353  16.446  1.00 58.05           C  
+ATOM   3668  CE2 PHE A 562      11.915 -51.835  14.413  1.00 55.16           C  
+ATOM   3669  CZ  PHE A 562      11.892 -52.124  15.767  1.00 56.43           C  
+ATOM   3670  N   ASN A 563      14.719 -49.566  11.897  1.00 60.89           N  
+ATOM   3671  CA  ASN A 563      13.714 -48.651  11.351  1.00 61.23           C  
+ATOM   3672  C   ASN A 563      13.237 -49.065   9.960  1.00 65.02           C  
+ATOM   3673  O   ASN A 563      14.058 -49.271   9.057  1.00 70.89           O  
+ATOM   3674  CB  ASN A 563      14.287 -47.234  11.312  1.00 58.70           C  
+ATOM   3675  CG  ASN A 563      13.293 -46.217  10.834  1.00 61.71           C  
+ATOM   3676  OD1 ASN A 563      12.289 -45.949  11.496  1.00 62.84           O  
+ATOM   3677  ND2 ASN A 563      13.556 -45.647   9.665  1.00 69.02           N  
+ATOM   3678  N   PRO A 564      11.927 -49.161   9.735  1.00 63.27           N  
+ATOM   3679  CA  PRO A 564      11.433 -49.675   8.449  1.00 63.35           C  
+ATOM   3680  C   PRO A 564      12.016 -48.918   7.269  1.00 68.57           C  
+ATOM   3681  O   PRO A 564      11.994 -47.686   7.215  1.00 71.97           O  
+ATOM   3682  CB  PRO A 564       9.911 -49.484   8.537  1.00 65.05           C  
+ATOM   3683  CG  PRO A 564       9.585 -49.263   9.961  1.00 59.93           C  
+ATOM   3684  CD  PRO A 564      10.859 -48.980  10.731  1.00 61.79           C  
+ATOM   3685  N   ASN A 565      12.509 -49.673   6.300  1.00 72.70           N  
+ATOM   3686  CA  ASN A 565      13.149 -49.063   5.151  1.00 75.76           C  
+ATOM   3687  C   ASN A 565      12.113 -48.309   4.335  1.00 77.16           C  
+ATOM   3688  O   ASN A 565      11.062 -48.854   3.996  1.00 76.75           O  
+ATOM   3689  CB  ASN A 565      13.834 -50.137   4.306  1.00 78.53           C  
+ATOM   3690  CG  ASN A 565      15.093 -49.627   3.628  1.00 81.08           C  
+ATOM   3691  OD1 ASN A 565      15.116 -48.517   3.102  1.00 85.45           O  
+ATOM   3692  ND2 ASN A 565      16.159 -50.417   3.675  1.00 79.27           N  
+ATOM   3693  N   ALA A 566      12.408 -47.053   4.020  1.00 81.47           N  
+ATOM   3694  CA  ALA A 566      11.498 -46.293   3.166  1.00 80.14           C  
+ATOM   3695  C   ALA A 566      11.576 -46.701   1.716  1.00 86.01           C  
+ATOM   3696  O   ALA A 566      10.955 -45.991   0.905  1.00 91.15           O  
+ATOM   3697  CB  ALA A 566      11.776 -44.793   3.289  1.00 76.79           C  
+ATOM   3698  N   TYR A 567      12.268 -47.782   1.347  1.00 87.55           N  
+ATOM   3699  CA  TYR A 567      12.527 -48.126  -0.047  1.00 85.28           C  
+ATOM   3700  C   TYR A 567      11.941 -49.492  -0.373  1.00 87.57           C  
+ATOM   3701  O   TYR A 567      11.615 -50.274   0.521  1.00 92.01           O  
+ATOM   3702  CB  TYR A 567      14.032 -48.121  -0.342  1.00 91.74           C  
+ATOM   3703  CG  TYR A 567      14.645 -46.745  -0.222  1.00 94.71           C  
+ATOM   3704  CD1 TYR A 567      15.166 -46.096  -1.331  1.00 97.77           C  
+ATOM   3705  CD2 TYR A 567      14.668 -46.079   0.998  1.00 89.05           C  
+ATOM   3706  CE1 TYR A 567      15.711 -44.833  -1.225  1.00 99.27           C  
+ATOM   3707  CE2 TYR A 567      15.202 -44.815   1.113  1.00 92.24           C  
+ATOM   3708  CZ  TYR A 567      15.727 -44.193   0.001  1.00101.05           C  
+ATOM   3709  OH  TYR A 567      16.269 -42.927   0.122  1.00109.19           O  
+ATOM   3710  N   SER A 568      11.812 -49.777  -1.670  1.00 96.53           N  
+ATOM   3711  CA  SER A 568      11.222 -51.024  -2.144  1.00100.52           C  
+ATOM   3712  C   SER A 568      12.088 -51.662  -3.224  1.00104.14           C  
+ATOM   3713  O   SER A 568      12.677 -50.969  -4.058  1.00104.85           O  
+ATOM   3714  CB  SER A 568       9.809 -50.798  -2.693  1.00100.81           C  
+ATOM   3715  OG  SER A 568       8.875 -50.673  -1.637  1.00100.27           O  
+ATOM   3716  N   ASP A 569      12.117 -52.998  -3.233  1.00107.08           N  
+ATOM   3717  CA  ASP A 569      13.032 -53.746  -4.086  1.00112.94           C  
+ATOM   3718  C   ASP A 569      12.438 -53.907  -5.487  1.00115.76           C  
+ATOM   3719  O   ASP A 569      11.447 -53.267  -5.848  1.00112.94           O  
+ATOM   3720  CB  ASP A 569      13.395 -55.098  -3.450  1.00114.71           C  
+ATOM   3721  CG  ASP A 569      12.301 -56.164  -3.610  1.00118.70           C  
+ATOM   3722  OD1 ASP A 569      11.137 -55.825  -3.925  1.00118.59           O  
+ATOM   3723  OD2 ASP A 569      12.628 -57.363  -3.447  1.00119.25           O  
+ATOM   3724  N   ALA A 570      13.062 -54.771  -6.295  1.00116.61           N  
+ATOM   3725  CA  ALA A 570      12.621 -54.967  -7.671  1.00117.67           C  
+ATOM   3726  C   ALA A 570      11.154 -55.389  -7.736  1.00122.42           C  
+ATOM   3727  O   ALA A 570      10.400 -54.901  -8.585  1.00123.98           O  
+ATOM   3728  CB  ALA A 570      13.518 -56.000  -8.354  1.00117.29           C  
+ATOM   3729  N   SER A 571      10.727 -56.290  -6.847  1.00122.98           N  
+ATOM   3730  CA  SER A 571       9.341 -56.754  -6.858  1.00122.70           C  
+ATOM   3731  C   SER A 571       8.351 -55.701  -6.383  1.00117.35           C  
+ATOM   3732  O   SER A 571       7.145 -55.869  -6.594  1.00117.95           O  
+ATOM   3733  CB  SER A 571       9.192 -58.005  -5.990  1.00123.14           C  
+ATOM   3734  OG  SER A 571       9.903 -59.095  -6.548  1.00126.45           O  
+ATOM   3735  N   GLY A 572       8.819 -54.629  -5.759  1.00114.68           N  
+ATOM   3736  CA  GLY A 572       7.935 -53.691  -5.107  1.00114.04           C  
+ATOM   3737  C   GLY A 572       7.751 -53.943  -3.629  1.00113.98           C  
+ATOM   3738  O   GLY A 572       7.054 -53.161  -2.965  1.00111.23           O  
+ATOM   3739  N   THR A 573       8.346 -55.010  -3.095  1.00113.19           N  
+ATOM   3740  CA  THR A 573       8.317 -55.269  -1.658  1.00108.85           C  
+ATOM   3741  C   THR A 573       9.353 -54.397  -0.954  1.00106.48           C  
+ATOM   3742  O   THR A 573      10.548 -54.531  -1.243  1.00106.54           O  
+ATOM   3743  CB  THR A 573       8.627 -56.732  -1.378  1.00108.82           C  
+ATOM   3744  OG1 THR A 573       7.870 -57.570  -2.262  1.00111.78           O  
+ATOM   3745  CG2 THR A 573       8.295 -57.070   0.069  1.00106.84           C  
+ATOM   3746  N   PRO A 574       8.959 -53.530  -0.014  1.00102.71           N  
+ATOM   3747  CA  PRO A 574       9.955 -52.673   0.640  1.00101.95           C  
+ATOM   3748  C   PRO A 574      11.010 -53.487   1.370  1.00 97.63           C  
+ATOM   3749  O   PRO A 574      10.735 -54.543   1.948  1.00 96.40           O  
+ATOM   3750  CB  PRO A 574       9.124 -51.816   1.606  1.00 95.39           C  
+ATOM   3751  CG  PRO A 574       7.921 -52.564   1.835  1.00 94.03           C  
+ATOM   3752  CD  PRO A 574       7.618 -53.279   0.526  1.00 99.28           C  
+ATOM   3753  N   LEU A 575      12.229 -52.953   1.342  1.00 92.20           N  
+ATOM   3754  CA  LEU A 575      13.422 -53.667   1.742  1.00 90.43           C  
+ATOM   3755  C   LEU A 575      13.407 -53.948   3.244  1.00 87.82           C  
+ATOM   3756  O   LEU A 575      12.535 -53.492   3.989  1.00 84.94           O  
+ATOM   3757  CB  LEU A 575      14.657 -52.860   1.356  1.00 89.24           C  
+ATOM   3758  CG  LEU A 575      14.874 -52.783  -0.145  1.00 91.51           C  
+ATOM   3759  CD1 LEU A 575      15.652 -51.524  -0.476  1.00 94.92           C  
+ATOM   3760  CD2 LEU A 575      15.595 -54.034  -0.625  1.00 99.05           C  
+ATOM   3761  N   ALA A 576      14.395 -54.727   3.675  1.00 86.43           N  
+ATOM   3762  CA  ALA A 576      14.525 -55.057   5.083  1.00 81.20           C  
+ATOM   3763  C   ALA A 576      14.781 -53.787   5.892  1.00 79.81           C  
+ATOM   3764  O   ALA A 576      15.464 -52.869   5.415  1.00 79.92           O  
+ATOM   3765  CB  ALA A 576      15.666 -56.055   5.293  1.00 80.98           C  
+ATOM   3766  N   PRO A 577      14.251 -53.693   7.104  1.00 73.11           N  
+ATOM   3767  CA  PRO A 577      14.499 -52.499   7.905  1.00 72.33           C  
+ATOM   3768  C   PRO A 577      15.993 -52.235   7.962  1.00 73.21           C  
+ATOM   3769  O   PRO A 577      16.799 -53.169   7.986  1.00 75.87           O  
+ATOM   3770  CB  PRO A 577      13.928 -52.872   9.276  1.00 67.64           C  
+ATOM   3771  CG  PRO A 577      12.893 -53.899   8.990  1.00 69.07           C  
+ATOM   3772  CD  PRO A 577      13.398 -54.666   7.804  1.00 74.76           C  
+ATOM   3773  N   THR A 578      16.368 -50.957   7.897  1.00 69.90           N  
+ATOM   3774  CA  THR A 578      17.753 -50.603   8.160  1.00 73.36           C  
+ATOM   3775  C   THR A 578      18.051 -50.920   9.616  1.00 71.62           C  
+ATOM   3776  O   THR A 578      17.180 -50.797  10.483  1.00 66.75           O  
+ATOM   3777  CB  THR A 578      18.035 -49.124   7.852  1.00 70.68           C  
+ATOM   3778  OG1 THR A 578      17.309 -48.277   8.749  1.00 69.78           O  
+ATOM   3779  CG2 THR A 578      17.646 -48.790   6.431  1.00 75.52           C  
+ATOM   3780  N   GLU A 579      19.259 -51.395   9.881  1.00 71.81           N  
+ATOM   3781  CA  GLU A 579      19.660 -51.703  11.243  1.00 66.87           C  
+ATOM   3782  C   GLU A 579      20.768 -50.751  11.671  1.00 65.03           C  
+ATOM   3783  O   GLU A 579      21.558 -50.279  10.844  1.00 70.23           O  
+ATOM   3784  CB  GLU A 579      20.132 -53.155  11.373  1.00 67.44           C  
+ATOM   3785  CG  GLU A 579      19.028 -54.198  11.226  1.00 74.22           C  
+ATOM   3786  CD  GLU A 579      19.573 -55.577  10.852  1.00 86.98           C  
+ATOM   3787  OE1 GLU A 579      19.501 -56.506  11.689  1.00 87.58           O  
+ATOM   3788  OE2 GLU A 579      20.065 -55.734   9.711  1.00 95.61           O  
+ATOM   3789  N   GLY A 580      20.798 -50.450  12.968  1.00 61.60           N  
+ATOM   3790  CA  GLY A 580      21.886 -49.692  13.563  1.00 55.02           C  
+ATOM   3791  C   GLY A 580      22.522 -50.419  14.739  1.00 57.77           C  
+ATOM   3792  O   GLY A 580      21.813 -51.050  15.543  1.00 57.93           O  
+ATOM   3793  N   LYS A 581      23.857 -50.338  14.843  1.00 56.68           N  
+ATOM   3794  CA  LYS A 581      24.636 -51.007  15.883  1.00 59.01           C  
+ATOM   3795  C   LYS A 581      25.828 -50.122  16.253  1.00 56.99           C  
+ATOM   3796  O   LYS A 581      26.575 -49.684  15.367  1.00 60.30           O  
+ATOM   3797  CB  LYS A 581      25.078 -52.412  15.403  1.00 60.33           C  
+ATOM   3798  CG  LYS A 581      23.863 -53.293  14.989  1.00 68.54           C  
+ATOM   3799  CD  LYS A 581      24.170 -54.739  14.572  1.00 70.92           C  
+ATOM   3800  CE  LYS A 581      22.937 -55.407  13.904  1.00 76.65           C  
+ATOM   3801  NZ  LYS A 581      21.681 -55.499  14.752  1.00 72.13           N  
+ATOM   3802  N   GLN A 582      26.001 -49.848  17.558  1.00 56.48           N  
+ATOM   3803  CA  GLN A 582      26.972 -48.865  18.033  1.00 58.76           C  
+ATOM   3804  C   GLN A 582      27.845 -49.376  19.175  1.00 55.10           C  
+ATOM   3805  O   GLN A 582      27.349 -49.981  20.124  1.00 56.58           O  
+ATOM   3806  CB  GLN A 582      26.268 -47.605  18.516  1.00 59.00           C  
+ATOM   3807  CG  GLN A 582      27.214 -46.597  19.152  1.00 57.22           C  
+ATOM   3808  CD  GLN A 582      26.467 -45.521  19.890  1.00 54.48           C  
+ATOM   3809  OE1 GLN A 582      26.100 -44.508  19.298  1.00 56.28           O  
+ATOM   3810  NE2 GLN A 582      26.243 -45.723  21.191  1.00 55.75           N  
+ATOM   3811  N   TRP A 583      29.135 -49.059  19.107  1.00 54.98           N  
+ATOM   3812  CA  TRP A 583      30.073 -49.205  20.212  1.00 57.24           C  
+ATOM   3813  C   TRP A 583      30.402 -47.807  20.731  1.00 58.58           C  
+ATOM   3814  O   TRP A 583      30.617 -46.883  19.934  1.00 60.16           O  
+ATOM   3815  CB  TRP A 583      31.362 -49.917  19.749  1.00 59.29           C  
+ATOM   3816  CG  TRP A 583      31.190 -51.386  19.540  1.00 58.86           C  
+ATOM   3817  CD1 TRP A 583      31.080 -52.056  18.327  1.00 57.20           C  
+ATOM   3818  CD2 TRP A 583      31.104 -52.359  20.581  1.00 59.49           C  
+ATOM   3819  CE2 TRP A 583      30.929 -53.629  19.972  1.00 61.44           C  
+ATOM   3820  CE3 TRP A 583      31.153 -52.274  21.980  1.00 59.99           C  
+ATOM   3821  CZ2 TRP A 583      30.782 -54.802  20.715  1.00 66.87           C  
+ATOM   3822  CZ3 TRP A 583      31.013 -53.442  22.724  1.00 60.24           C  
+ATOM   3823  CH2 TRP A 583      30.841 -54.695  22.087  1.00 65.21           C  
+ATOM   3824  N   GLU A 584      30.424 -47.632  22.057  1.00 51.76           N  
+ATOM   3825  CA  GLU A 584      30.619 -46.308  22.644  1.00 52.56           C  
+ATOM   3826  C   GLU A 584      31.430 -46.409  23.930  1.00 55.66           C  
+ATOM   3827  O   GLU A 584      31.189 -47.283  24.773  1.00 55.17           O  
+ATOM   3828  CB  GLU A 584      29.266 -45.582  22.932  1.00 54.98           C  
+ATOM   3829  CG  GLU A 584      29.379 -44.361  23.896  1.00 55.35           C  
+ATOM   3830  CD  GLU A 584      28.120 -43.468  23.987  1.00 63.15           C  
+ATOM   3831  OE1 GLU A 584      27.163 -43.645  23.204  1.00 67.44           O  
+ATOM   3832  OE2 GLU A 584      28.078 -42.593  24.890  1.00 65.97           O  
+ATOM   3833  N   LEU A 585      32.389 -45.495  24.062  1.00 54.52           N  
+ATOM   3834  CA  LEU A 585      33.220 -45.300  25.241  1.00 50.65           C  
+ATOM   3835  C   LEU A 585      33.091 -43.867  25.711  1.00 50.37           C  
+ATOM   3836  O   LEU A 585      33.031 -42.939  24.893  1.00 53.06           O  
+ATOM   3837  CB  LEU A 585      34.685 -45.621  24.944  1.00 56.91           C  
+ATOM   3838  CG  LEU A 585      35.055 -47.096  24.906  1.00 57.23           C  
+ATOM   3839  CD1 LEU A 585      36.382 -47.275  24.231  1.00 61.67           C  
+ATOM   3840  CD2 LEU A 585      35.192 -47.437  26.418  1.00 60.26           C  
+ATOM   3841  N   GLY A 586      33.052 -43.699  27.032  1.00 50.21           N  
+ATOM   3842  CA  GLY A 586      32.788 -42.403  27.610  1.00 50.72           C  
+ATOM   3843  C   GLY A 586      33.423 -42.209  28.963  1.00 50.79           C  
+ATOM   3844  O   GLY A 586      33.592 -43.143  29.755  1.00 51.93           O  
+ATOM   3845  N   LEU A 587      33.796 -40.977  29.227  1.00 52.23           N  
+ATOM   3846  CA  LEU A 587      34.224 -40.553  30.546  1.00 55.09           C  
+ATOM   3847  C   LEU A 587      33.211 -39.513  30.991  1.00 55.96           C  
+ATOM   3848  O   LEU A 587      32.934 -38.551  30.260  1.00 55.69           O  
+ATOM   3849  CB  LEU A 587      35.634 -39.971  30.499  1.00 53.93           C  
+ATOM   3850  CG  LEU A 587      36.128 -39.545  31.856  1.00 55.93           C  
+ATOM   3851  CD1 LEU A 587      36.207 -40.801  32.717  1.00 60.48           C  
+ATOM   3852  CD2 LEU A 587      37.500 -38.841  31.721  1.00 56.68           C  
+ATOM   3853  N   LYS A 588      32.593 -39.742  32.131  1.00 58.98           N  
+ATOM   3854  CA  LYS A 588      31.796 -38.691  32.725  1.00 57.99           C  
+ATOM   3855  C   LYS A 588      32.521 -38.244  33.976  1.00 54.29           C  
+ATOM   3856  O   LYS A 588      33.424 -38.935  34.462  1.00 56.57           O  
+ATOM   3857  CB  LYS A 588      30.368 -39.154  33.022  1.00 52.36           C  
+ATOM   3858  CG  LYS A 588      29.557 -39.330  31.745  1.00 52.34           C  
+ATOM   3859  CD  LYS A 588      28.369 -40.271  31.906  1.00 54.06           C  
+ATOM   3860  CE  LYS A 588      27.240 -39.868  30.954  1.00 55.37           C  
+ATOM   3861  NZ  LYS A 588      26.029 -40.697  31.128  1.00 51.87           N  
+ATOM   3862  N   PHE A 589      32.183 -37.041  34.447  1.00 56.40           N  
+ATOM   3863  CA  PHE A 589      32.742 -36.569  35.714  1.00 61.08           C  
+ATOM   3864  C   PHE A 589      32.063 -35.309  36.252  1.00 61.86           C  
+ATOM   3865  O   PHE A 589      31.914 -34.312  35.528  1.00 60.97           O  
+ATOM   3866  CB  PHE A 589      34.234 -36.320  35.548  1.00 63.66           C  
+ATOM   3867  CG  PHE A 589      34.811 -35.457  36.608  1.00 59.93           C  
+ATOM   3868  CD1 PHE A 589      35.216 -35.991  37.819  1.00 63.03           C  
+ATOM   3869  CD2 PHE A 589      34.942 -34.104  36.405  1.00 62.92           C  
+ATOM   3870  CE1 PHE A 589      35.769 -35.172  38.815  1.00 65.85           C  
+ATOM   3871  CE2 PHE A 589      35.486 -33.286  37.394  1.00 67.25           C  
+ATOM   3872  CZ  PHE A 589      35.898 -33.822  38.601  1.00 64.27           C  
+ATOM   3873  N   GLN A 590      31.663 -35.335  37.527  1.00 62.63           N  
+ATOM   3874  CA  GLN A 590      31.117 -34.158  38.198  1.00 67.35           C  
+ATOM   3875  C   GLN A 590      31.707 -34.061  39.584  1.00 68.51           C  
+ATOM   3876  O   GLN A 590      31.519 -34.972  40.393  1.00 66.34           O  
+ATOM   3877  CB  GLN A 590      29.596 -34.186  38.313  1.00 70.78           C  
+ATOM   3878  CG  GLN A 590      29.072 -32.945  39.016  1.00 74.68           C  
+ATOM   3879  CD  GLN A 590      27.556 -32.868  39.078  1.00 75.45           C  
+ATOM   3880  OE1 GLN A 590      26.847 -33.860  38.892  1.00 70.89           O  
+ATOM   3881  NE2 GLN A 590      27.053 -31.667  39.309  1.00 80.05           N  
+ATOM   3882  N   ALA A 591      32.403 -32.961  39.861  1.00 74.48           N  
+ATOM   3883  CA  ALA A 591      32.863 -32.737  41.218  1.00 82.32           C  
+ATOM   3884  C   ALA A 591      31.639 -32.652  42.121  1.00 88.75           C  
+ATOM   3885  O   ALA A 591      30.709 -31.887  41.819  1.00 88.45           O  
+ATOM   3886  CB  ALA A 591      33.694 -31.463  41.319  1.00 85.85           C  
+ATOM   3887  N   PRO A 592      31.580 -33.439  43.203  1.00 90.78           N  
+ATOM   3888  CA  PRO A 592      30.361 -33.453  44.036  1.00 92.71           C  
+ATOM   3889  C   PRO A 592      29.938 -32.079  44.508  1.00 97.55           C  
+ATOM   3890  O   PRO A 592      28.746 -31.743  44.466  1.00 96.91           O  
+ATOM   3891  CB  PRO A 592      30.756 -34.358  45.211  1.00 83.24           C  
+ATOM   3892  CG  PRO A 592      31.803 -35.241  44.666  1.00 82.29           C  
+ATOM   3893  CD  PRO A 592      32.571 -34.424  43.658  1.00 85.96           C  
+ATOM   3894  N   GLY A 593      30.892 -31.270  44.956  1.00 99.96           N  
+ATOM   3895  CA  GLY A 593      30.577 -29.934  45.403  1.00 99.95           C  
+ATOM   3896  C   GLY A 593      30.075 -29.084  44.260  1.00102.53           C  
+ATOM   3897  O   GLY A 593      28.939 -28.604  44.293  1.00102.60           O  
+ATOM   3898  N   SER A 594      30.890 -28.926  43.223  1.00101.65           N  
+ATOM   3899  CA  SER A 594      30.547 -27.960  42.203  1.00 99.36           C  
+ATOM   3900  C   SER A 594      29.325 -28.402  41.412  1.00 95.84           C  
+ATOM   3901  O   SER A 594      28.840 -29.529  41.483  1.00 94.73           O  
+ATOM   3902  CB  SER A 594      31.709 -27.719  41.241  1.00 97.24           C  
+ATOM   3903  OG  SER A 594      31.732 -28.708  40.227  1.00 94.79           O  
+ATOM   3904  N   ASN A 595      28.870 -27.464  40.617  1.00 91.01           N  
+ATOM   3905  CA  ASN A 595      27.732 -27.549  39.718  1.00 87.45           C  
+ATOM   3906  C   ASN A 595      28.177 -27.638  38.272  1.00 86.54           C  
+ATOM   3907  O   ASN A 595      27.600 -27.025  37.369  1.00 89.42           O  
+ATOM   3908  CB  ASN A 595      26.815 -26.372  39.978  1.00 92.57           C  
+ATOM   3909  CG  ASN A 595      25.829 -26.696  40.989  1.00 96.74           C  
+ATOM   3910  OD1 ASN A 595      25.041 -27.619  40.762  1.00101.68           O  
+ATOM   3911  ND2 ASN A 595      26.031 -26.180  42.222  1.00105.53           N  
+ATOM   3912  N   SER A 596      29.210 -28.438  38.069  1.00 80.89           N  
+ATOM   3913  CA  SER A 596      29.881 -28.584  36.799  1.00 74.85           C  
+ATOM   3914  C   SER A 596      30.010 -30.064  36.486  1.00 75.58           C  
+ATOM   3915  O   SER A 596      30.309 -30.865  37.375  1.00 79.16           O  
+ATOM   3916  CB  SER A 596      31.223 -27.907  36.859  1.00 78.97           C  
+ATOM   3917  OG  SER A 596      31.026 -26.558  37.248  1.00 82.95           O  
+ATOM   3918  N   PHE A 597      29.778 -30.413  35.219  1.00 72.92           N  
+ATOM   3919  CA  PHE A 597      29.637 -31.795  34.772  1.00 66.17           C  
+ATOM   3920  C   PHE A 597      30.267 -31.943  33.395  1.00 64.07           C  
+ATOM   3921  O   PHE A 597      29.841 -31.267  32.452  1.00 66.97           O  
+ATOM   3922  CB  PHE A 597      28.161 -32.158  34.715  1.00 64.45           C  
+ATOM   3923  CG  PHE A 597      27.897 -33.536  34.234  1.00 63.49           C  
+ATOM   3924  CD1 PHE A 597      28.163 -34.619  35.041  1.00 66.17           C  
+ATOM   3925  CD2 PHE A 597      27.350 -33.757  32.990  1.00 66.63           C  
+ATOM   3926  CE1 PHE A 597      27.903 -35.907  34.610  1.00 59.76           C  
+ATOM   3927  CE2 PHE A 597      27.085 -35.050  32.552  1.00 63.25           C  
+ATOM   3928  CZ  PHE A 597      27.365 -36.122  33.368  1.00 58.07           C  
+ATOM   3929  N   TYR A 598      31.232 -32.851  33.255  1.00 59.68           N  
+ATOM   3930  CA  TYR A 598      32.052 -32.934  32.054  1.00 55.00           C  
+ATOM   3931  C   TYR A 598      31.896 -34.274  31.366  1.00 53.81           C  
+ATOM   3932  O   TYR A 598      31.777 -35.312  32.019  1.00 57.00           O  
+ATOM   3933  CB  TYR A 598      33.508 -32.690  32.394  1.00 62.30           C  
+ATOM   3934  CG  TYR A 598      33.674 -31.316  32.982  1.00 64.89           C  
+ATOM   3935  CD1 TYR A 598      33.964 -30.218  32.174  1.00 63.87           C  
+ATOM   3936  CD2 TYR A 598      33.471 -31.097  34.334  1.00 68.22           C  
+ATOM   3937  CE1 TYR A 598      34.082 -28.940  32.709  1.00 63.84           C  
+ATOM   3938  CE2 TYR A 598      33.586 -29.826  34.880  1.00 69.63           C  
+ATOM   3939  CZ  TYR A 598      33.890 -28.752  34.061  1.00 67.63           C  
+ATOM   3940  OH  TYR A 598      33.999 -27.494  34.605  1.00 69.12           O  
+ATOM   3941  N   THR A 599      31.907 -34.248  30.041  1.00 53.04           N  
+ATOM   3942  CA  THR A 599      31.610 -35.443  29.272  1.00 52.72           C  
+ATOM   3943  C   THR A 599      32.452 -35.525  28.029  1.00 53.69           C  
+ATOM   3944  O   THR A 599      32.481 -34.589  27.225  1.00 57.02           O  
+ATOM   3945  CB  THR A 599      30.149 -35.498  28.883  1.00 59.11           C  
+ATOM   3946  OG1 THR A 599      29.379 -35.746  30.069  1.00 58.44           O  
+ATOM   3947  CG2 THR A 599      29.923 -36.547  27.797  1.00 60.93           C  
+ATOM   3948  N   ALA A 600      33.107 -36.658  27.868  1.00 52.98           N  
+ATOM   3949  CA  ALA A 600      33.633 -37.070  26.580  1.00 55.02           C  
+ATOM   3950  C   ALA A 600      32.904 -38.342  26.175  1.00 54.39           C  
+ATOM   3951  O   ALA A 600      32.716 -39.241  27.004  1.00 55.20           O  
+ATOM   3952  CB  ALA A 600      35.139 -37.297  26.648  1.00 55.98           C  
+ATOM   3953  N   SER A 601      32.461 -38.404  24.927  1.00 54.41           N  
+ATOM   3954  CA  SER A 601      31.862 -39.612  24.386  1.00 54.18           C  
+ATOM   3955  C   SER A 601      32.595 -39.941  23.101  1.00 53.75           C  
+ATOM   3956  O   SER A 601      32.840 -39.049  22.281  1.00 56.25           O  
+ATOM   3957  CB  SER A 601      30.371 -39.435  24.112  1.00 54.48           C  
+ATOM   3958  OG  SER A 601      29.704 -39.053  25.298  1.00 62.20           O  
+ATOM   3959  N   LEU A 602      32.934 -41.217  22.933  1.00 51.02           N  
+ATOM   3960  CA  LEU A 602      33.652 -41.722  21.774  1.00 52.14           C  
+ATOM   3961  C   LEU A 602      32.713 -42.735  21.133  1.00 56.33           C  
+ATOM   3962  O   LEU A 602      32.190 -43.601  21.842  1.00 57.44           O  
+ATOM   3963  CB  LEU A 602      34.931 -42.399  22.240  1.00 54.34           C  
+ATOM   3964  CG  LEU A 602      35.994 -42.845  21.257  1.00 59.90           C  
+ATOM   3965  CD1 LEU A 602      36.648 -41.599  20.671  1.00 62.10           C  
+ATOM   3966  CD2 LEU A 602      37.029 -43.749  21.917  1.00 56.23           C  
+ATOM   3967  N   PHE A 603      32.439 -42.622  19.823  1.00 59.25           N  
+ATOM   3968  CA  PHE A 603      31.390 -43.459  19.228  1.00 57.38           C  
+ATOM   3969  C   PHE A 603      31.789 -44.076  17.884  1.00 61.50           C  
+ATOM   3970  O   PHE A 603      32.575 -43.502  17.121  1.00 61.33           O  
+ATOM   3971  CB  PHE A 603      30.060 -42.664  19.061  1.00 59.28           C  
+ATOM   3972  CG  PHE A 603      30.110 -41.525  18.054  1.00 59.04           C  
+ATOM   3973  CD1 PHE A 603      30.295 -40.215  18.475  1.00 59.56           C  
+ATOM   3974  CD2 PHE A 603      29.891 -41.763  16.700  1.00 58.55           C  
+ATOM   3975  CE1 PHE A 603      30.312 -39.171  17.559  1.00 60.33           C  
+ATOM   3976  CE2 PHE A 603      29.910 -40.724  15.776  1.00 61.13           C  
+ATOM   3977  CZ  PHE A 603      30.118 -39.427  16.210  1.00 62.77           C  
+ATOM   3978  N   HIS A 604      31.219 -45.261  17.597  1.00 60.96           N  
+ATOM   3979  CA  HIS A 604      31.366 -45.931  16.296  1.00 62.68           C  
+ATOM   3980  C   HIS A 604      30.061 -46.657  15.985  1.00 61.51           C  
+ATOM   3981  O   HIS A 604      29.698 -47.609  16.686  1.00 59.78           O  
+ATOM   3982  CB  HIS A 604      32.536 -46.913  16.299  1.00 65.01           C  
+ATOM   3983  CG  HIS A 604      32.556 -47.858  15.131  1.00 69.41           C  
+ATOM   3984  ND1 HIS A 604      33.372 -47.670  14.030  1.00 66.25           N  
+ATOM   3985  CD2 HIS A 604      31.837 -48.981  14.881  1.00 70.39           C  
+ATOM   3986  CE1 HIS A 604      33.176 -48.651  13.166  1.00 69.18           C  
+ATOM   3987  NE2 HIS A 604      32.247 -49.457  13.656  1.00 77.53           N  
+ATOM   3988  N   ILE A 605      29.380 -46.228  14.921  1.00 61.40           N  
+ATOM   3989  CA  ILE A 605      28.048 -46.706  14.573  1.00 61.17           C  
+ATOM   3990  C   ILE A 605      28.068 -47.269  13.163  1.00 60.70           C  
+ATOM   3991  O   ILE A 605      28.734 -46.725  12.276  1.00 61.52           O  
+ATOM   3992  CB  ILE A 605      27.002 -45.583  14.644  1.00 56.70           C  
+ATOM   3993  CG1 ILE A 605      27.034 -44.862  15.986  1.00 53.57           C  
+ATOM   3994  CG2 ILE A 605      25.624 -46.120  14.306  1.00 56.01           C  
+ATOM   3995  CD1 ILE A 605      26.397 -43.456  15.870  1.00 53.10           C  
+ATOM   3996  N   THR A 606      27.287 -48.328  12.934  1.00 57.97           N  
+ATOM   3997  CA  THR A 606      27.188 -48.880  11.584  1.00 63.60           C  
+ATOM   3998  C   THR A 606      25.725 -49.121  11.228  1.00 62.49           C  
+ATOM   3999  O   THR A 606      24.955 -49.588  12.072  1.00 63.40           O  
+ATOM   4000  CB  THR A 606      27.981 -50.185  11.455  1.00 64.88           C  
+ATOM   4001  OG1 THR A 606      29.321 -49.986  11.938  1.00 71.78           O  
+ATOM   4002  CG2 THR A 606      28.053 -50.595   9.984  1.00 71.79           C  
+ATOM   4003  N   GLN A 607      25.332 -48.794   9.990  1.00 66.26           N  
+ATOM   4004  CA  GLN A 607      23.950 -48.964   9.540  1.00 69.63           C  
+ATOM   4005  C   GLN A 607      23.896 -49.981   8.405  1.00 72.15           C  
+ATOM   4006  O   GLN A 607      24.429 -49.726   7.321  1.00 72.60           O  
+ATOM   4007  CB  GLN A 607      23.360 -47.643   9.059  1.00 73.22           C  
+ATOM   4008  CG  GLN A 607      21.878 -47.703   8.683  1.00 74.47           C  
+ATOM   4009  CD  GLN A 607      21.352 -46.342   8.266  1.00 74.63           C  
+ATOM   4010  OE1 GLN A 607      22.119 -45.393   8.103  1.00 76.41           O  
+ATOM   4011  NE2 GLN A 607      20.041 -46.225   8.154  1.00 78.58           N  
+ATOM   4012  N   GLU A 608      23.196 -51.094   8.634  1.00 72.83           N  
+ATOM   4013  CA  GLU A 608      22.972 -52.145   7.653  1.00 76.54           C  
+ATOM   4014  C   GLU A 608      21.825 -51.799   6.707  1.00 79.82           C  
+ATOM   4015  O   GLU A 608      21.007 -50.903   6.949  1.00 80.34           O  
+ATOM   4016  CB  GLU A 608      22.589 -53.459   8.331  1.00 86.26           C  
+ATOM   4017  CG  GLU A 608      23.470 -53.983   9.468  1.00 86.44           C  
+ATOM   4018  CD  GLU A 608      24.805 -54.497   9.004  1.00 92.31           C  
+ATOM   4019  OE1 GLU A 608      24.955 -54.759   7.793  1.00 95.85           O  
+ATOM   4020  OE2 GLU A 608      25.682 -54.705   9.864  1.00 98.22           O  
+ATOM   4021  N   ASN A 609      21.736 -52.584   5.643  1.00 81.75           N  
+ATOM   4022  CA  ASN A 609      20.508 -52.684   4.873  1.00 82.75           C  
+ATOM   4023  C   ASN A 609      20.041 -51.321   4.371  1.00 79.58           C  
+ATOM   4024  O   ASN A 609      18.845 -51.097   4.189  1.00 80.59           O  
+ATOM   4025  CB  ASN A 609      19.423 -53.367   5.713  1.00 83.21           C  
+ATOM   4026  CG  ASN A 609      19.785 -54.810   6.080  1.00 85.97           C  
+ATOM   4027  OD1 ASN A 609      20.478 -55.493   5.329  1.00 94.45           O  
+ATOM   4028  ND2 ASN A 609      19.299 -55.278   7.225  1.00 83.22           N  
+ATOM   4029  N   VAL A 610      20.975 -50.392   4.163  1.00 80.06           N  
+ATOM   4030  CA  VAL A 610      20.625 -49.118   3.542  1.00 80.64           C  
+ATOM   4031  C   VAL A 610      20.398 -49.364   2.062  1.00 86.57           C  
+ATOM   4032  O   VAL A 610      21.281 -49.878   1.367  1.00 88.66           O  
+ATOM   4033  CB  VAL A 610      21.712 -48.060   3.761  1.00 78.15           C  
+ATOM   4034  CG1 VAL A 610      21.252 -46.719   3.217  1.00 78.70           C  
+ATOM   4035  CG2 VAL A 610      22.020 -47.932   5.218  1.00 78.44           C  
+ATOM   4036  N   ALA A 611      19.211 -49.010   1.575  1.00 90.71           N  
+ATOM   4037  CA  ALA A 611      18.879 -49.268   0.183  1.00 89.07           C  
+ATOM   4038  C   ALA A 611      19.938 -48.648  -0.717  1.00 92.93           C  
+ATOM   4039  O   ALA A 611      20.478 -47.580  -0.417  1.00 92.79           O  
+ATOM   4040  CB  ALA A 611      17.492 -48.716  -0.140  1.00 86.11           C  
+ATOM   4041  N   SER A 612      20.268 -49.344  -1.803  1.00 95.67           N  
+ATOM   4042  CA  SER A 612      21.324 -48.881  -2.693  1.00100.12           C  
+ATOM   4043  C   SER A 612      21.216 -49.597  -4.033  1.00105.77           C  
+ATOM   4044  O   SER A 612      21.040 -50.819  -4.068  1.00108.09           O  
+ATOM   4045  CB  SER A 612      22.698 -49.119  -2.065  1.00 98.78           C  
+ATOM   4046  OG  SER A 612      23.697 -48.544  -2.883  1.00100.49           O  
+ATOM   4047  N   LYS A 613      21.326 -48.830  -5.125  1.00105.67           N  
+ATOM   4048  CA  LYS A 613      21.140 -49.308  -6.495  1.00106.82           C  
+ATOM   4049  C   LYS A 613      22.033 -48.505  -7.433  1.00108.58           C  
+ATOM   4050  O   LYS A 613      22.205 -47.298  -7.254  1.00108.98           O  
+ATOM   4051  CB  LYS A 613      19.681 -49.154  -6.951  1.00108.32           C  
+ATOM   4052  CG  LYS A 613      19.363 -49.709  -8.364  1.00117.48           C  
+ATOM   4053  CD  LYS A 613      19.446 -51.247  -8.439  1.00120.28           C  
+ATOM   4054  CE  LYS A 613      18.251 -51.867  -7.677  1.00120.38           C  
+ATOM   4055  NZ  LYS A 613      18.120 -53.359  -7.610  1.00120.81           N  
+ATOM   4056  N   GLU A 614      22.581 -49.164  -8.455  1.00112.44           N  
+ATOM   4057  CA  GLU A 614      23.469 -48.454  -9.372  1.00116.65           C  
+ATOM   4058  C   GLU A 614      22.679 -47.394 -10.154  1.00118.82           C  
+ATOM   4059  O   GLU A 614      21.456 -47.487 -10.285  1.00120.14           O  
+ATOM   4060  CB  GLU A 614      24.193 -49.437 -10.307  1.00120.95           C  
+ATOM   4061  CG  GLU A 614      25.468 -50.010  -9.666  1.00116.88           C  
+ATOM   4062  CD  GLU A 614      26.507 -50.557 -10.623  1.00126.28           C  
+ATOM   4063  OE1 GLU A 614      27.071 -49.750 -11.390  1.00131.32           O  
+ATOM   4064  OE2 GLU A 614      26.813 -51.769 -10.550  1.00127.06           O  
+ATOM   4065  N   PRO A 615      23.357 -46.352 -10.655  1.00118.71           N  
+ATOM   4066  CA  PRO A 615      22.621 -45.220 -11.243  1.00120.94           C  
+ATOM   4067  C   PRO A 615      21.653 -45.630 -12.333  1.00124.03           C  
+ATOM   4068  O   PRO A 615      20.636 -44.951 -12.534  1.00126.21           O  
+ATOM   4069  CB  PRO A 615      23.748 -44.340 -11.796  1.00115.46           C  
+ATOM   4070  CG  PRO A 615      24.868 -44.599 -10.868  1.00113.52           C  
+ATOM   4071  CD  PRO A 615      24.807 -46.088 -10.626  1.00115.61           C  
+ATOM   4072  N   GLN A 616      21.946 -46.712 -13.056  1.00122.29           N  
+ATOM   4073  CA  GLN A 616      21.075 -47.127 -14.147  1.00125.77           C  
+ATOM   4074  C   GLN A 616      19.705 -47.535 -13.634  1.00129.57           C  
+ATOM   4075  O   GLN A 616      18.680 -47.077 -14.147  1.00134.60           O  
+ATOM   4076  CB  GLN A 616      21.701 -48.283 -14.929  1.00126.49           C  
+ATOM   4077  CG  GLN A 616      23.111 -48.043 -15.411  1.00133.57           C  
+ATOM   4078  CD  GLN A 616      24.134 -48.246 -14.318  1.00128.70           C  
+ATOM   4079  OE1 GLN A 616      23.866 -47.982 -13.143  1.00124.94           O  
+ATOM   4080  NE2 GLN A 616      25.313 -48.718 -14.696  1.00132.44           N  
+ATOM   4081  N   ASP A 617      19.657 -48.406 -12.627  1.00129.46           N  
+ATOM   4082  CA  ASP A 617      18.396 -49.102 -12.394  1.00130.23           C  
+ATOM   4083  C   ASP A 617      17.403 -48.222 -11.651  1.00129.63           C  
+ATOM   4084  O   ASP A 617      17.668 -47.075 -11.292  1.00131.34           O  
+ATOM   4085  CB  ASP A 617      18.567 -50.402 -11.613  1.00127.18           C  
+ATOM   4086  CG  ASP A 617      19.437 -51.405 -12.342  1.00129.01           C  
+ATOM   4087  OD1 ASP A 617      19.630 -51.280 -13.583  1.00128.56           O  
+ATOM   4088  OD2 ASP A 617      19.798 -52.399 -11.670  1.00126.96           O  
+ATOM   4089  N   ASN A 618      16.230 -48.802 -11.436  1.00130.42           N  
+ATOM   4090  CA  ASN A 618      15.068 -48.114 -10.895  1.00129.51           C  
+ATOM   4091  C   ASN A 618      14.597 -48.770  -9.612  1.00127.81           C  
+ATOM   4092  O   ASN A 618      13.599 -48.344  -9.028  1.00126.20           O  
+ATOM   4093  CB  ASN A 618      13.950 -48.141 -11.925  1.00127.06           C  
+ATOM   4094  CG  ASN A 618      14.372 -47.478 -13.199  1.00129.60           C  
+ATOM   4095  OD1 ASN A 618      15.068 -46.464 -13.176  1.00131.43           O  
+ATOM   4096  ND2 ASN A 618      13.952 -48.038 -14.327  1.00124.40           N  
+ATOM   4097  N   PHE A 619      15.325 -49.778  -9.153  1.00123.40           N  
+ATOM   4098  CA  PHE A 619      14.933 -50.751  -8.150  1.00118.80           C  
+ATOM   4099  C   PHE A 619      15.659 -50.322  -6.886  1.00120.67           C  
+ATOM   4100  O   PHE A 619      16.372 -49.315  -6.880  1.00126.22           O  
+ATOM   4101  CB  PHE A 619      15.453 -52.142  -8.501  1.00119.58           C  
+ATOM   4102  CG  PHE A 619      15.356 -52.504  -9.959  1.00128.77           C  
+ATOM   4103  CD1 PHE A 619      14.572 -51.808 -10.862  1.00134.15           C  
+ATOM   4104  CD2 PHE A 619      16.196 -53.504 -10.432  1.00125.26           C  
+ATOM   4105  CE1 PHE A 619      14.592 -52.151 -12.215  1.00129.69           C  
+ATOM   4106  CE2 PHE A 619      16.209 -53.850 -11.768  1.00130.04           C  
+ATOM   4107  CZ  PHE A 619      15.407 -53.175 -12.659  1.00130.77           C  
+ATOM   4108  N   TYR A 620      15.574 -51.124  -5.831  1.00118.83           N  
+ATOM   4109  CA  TYR A 620      16.566 -50.998  -4.770  1.00112.15           C  
+ATOM   4110  C   TYR A 620      16.928 -52.361  -4.192  1.00108.70           C  
+ATOM   4111  O   TYR A 620      16.151 -53.314  -4.271  1.00111.25           O  
+ATOM   4112  CB  TYR A 620      16.103 -50.037  -3.660  1.00111.41           C  
+ATOM   4113  CG  TYR A 620      16.055 -48.589  -4.112  1.00114.40           C  
+ATOM   4114  CD1 TYR A 620      14.920 -48.065  -4.735  1.00115.10           C  
+ATOM   4115  CD2 TYR A 620      17.162 -47.763  -3.965  1.00110.13           C  
+ATOM   4116  CE1 TYR A 620      14.882 -46.750  -5.161  1.00116.23           C  
+ATOM   4117  CE2 TYR A 620      17.134 -46.449  -4.393  1.00114.21           C  
+ATOM   4118  CZ  TYR A 620      15.991 -45.947  -4.990  1.00118.38           C  
+ATOM   4119  OH  TYR A 620      15.958 -44.637  -5.419  1.00121.46           O  
+ATOM   4120  N   THR A 621      18.135 -52.446  -3.626  1.00102.94           N  
+ATOM   4121  CA  THR A 621      18.594 -53.624  -2.900  1.00 99.27           C  
+ATOM   4122  C   THR A 621      19.188 -53.177  -1.573  1.00 97.23           C  
+ATOM   4123  O   THR A 621      19.881 -52.156  -1.516  1.00 99.55           O  
+ATOM   4124  CB  THR A 621      19.628 -54.434  -3.713  1.00104.54           C  
+ATOM   4125  OG1 THR A 621      20.738 -53.601  -4.080  1.00106.25           O  
+ATOM   4126  CG2 THR A 621      18.989 -55.004  -4.977  1.00103.15           C  
+ATOM   4127  N   SER A 622      18.911 -53.933  -0.504  1.00 91.06           N  
+ATOM   4128  CA  SER A 622      19.287 -53.521   0.852  1.00 94.50           C  
+ATOM   4129  C   SER A 622      20.756 -53.856   1.140  1.00 93.28           C  
+ATOM   4130  O   SER A 622      21.120 -54.481   2.140  1.00 88.89           O  
+ATOM   4131  CB  SER A 622      18.346 -54.139   1.885  1.00 95.25           C  
+ATOM   4132  OG  SER A 622      18.188 -55.543   1.730  1.00 97.46           O  
+ATOM   4133  N   VAL A 623      21.612 -53.362   0.252  1.00 91.35           N  
+ATOM   4134  CA  VAL A 623      23.031 -53.673   0.290  1.00 90.58           C  
+ATOM   4135  C   VAL A 623      23.877 -52.505   0.772  1.00 92.25           C  
+ATOM   4136  O   VAL A 623      25.035 -52.724   1.166  1.00 92.84           O  
+ATOM   4137  CB  VAL A 623      23.525 -54.147  -1.091  1.00 90.38           C  
+ATOM   4138  CG1 VAL A 623      24.911 -54.736  -0.979  1.00 92.91           C  
+ATOM   4139  CG2 VAL A 623      22.551 -55.147  -1.685  1.00 93.91           C  
+ATOM   4140  N   GLY A 624      23.354 -51.285   0.760  1.00 91.74           N  
+ATOM   4141  CA  GLY A 624      24.144 -50.139   1.166  1.00 88.40           C  
+ATOM   4142  C   GLY A 624      24.552 -50.230   2.622  1.00 85.62           C  
+ATOM   4143  O   GLY A 624      24.041 -51.031   3.408  1.00 84.31           O  
+ATOM   4144  N   GLU A 625      25.507 -49.377   2.988  1.00 87.43           N  
+ATOM   4145  CA  GLU A 625      25.944 -49.322   4.376  1.00 82.10           C  
+ATOM   4146  C   GLU A 625      26.617 -47.988   4.664  1.00 82.90           C  
+ATOM   4147  O   GLU A 625      27.368 -47.471   3.828  1.00 82.49           O  
+ATOM   4148  CB  GLU A 625      26.905 -50.465   4.703  1.00 85.22           C  
+ATOM   4149  CG  GLU A 625      27.220 -50.576   6.193  1.00 88.21           C  
+ATOM   4150  CD  GLU A 625      28.307 -51.597   6.495  1.00 95.58           C  
+ATOM   4151  OE1 GLU A 625      28.010 -52.811   6.459  1.00100.34           O  
+ATOM   4152  OE2 GLU A 625      29.458 -51.184   6.761  1.00 99.56           O  
+ATOM   4153  N   VAL A 626      26.351 -47.453   5.860  1.00 80.44           N  
+ATOM   4154  CA  VAL A 626      26.922 -46.197   6.332  1.00 77.18           C  
+ATOM   4155  C   VAL A 626      27.641 -46.432   7.658  1.00 74.39           C  
+ATOM   4156  O   VAL A 626      27.173 -47.207   8.500  1.00 74.51           O  
+ATOM   4157  CB  VAL A 626      25.832 -45.122   6.503  1.00 70.36           C  
+ATOM   4158  CG1 VAL A 626      26.414 -43.907   7.204  1.00 68.25           C  
+ATOM   4159  CG2 VAL A 626      25.241 -44.749   5.159  1.00 71.50           C  
+ATOM   4160  N   ARG A 627      28.772 -45.737   7.852  1.00 71.43           N  
+ATOM   4161  CA  ARG A 627      29.560 -45.801   9.086  1.00 67.29           C  
+ATOM   4162  C   ARG A 627      29.808 -44.397   9.638  1.00 68.42           C  
+ATOM   4163  O   ARG A 627      30.343 -43.536   8.933  1.00 72.80           O  
+ATOM   4164  CB  ARG A 627      30.908 -46.500   8.848  1.00 74.14           C  
+ATOM   4165  CG  ARG A 627      31.749 -46.730  10.114  1.00 72.45           C  
+ATOM   4166  CD  ARG A 627      32.500 -45.462  10.573  1.00 73.27           C  
+ATOM   4167  NE  ARG A 627      32.914 -44.565   9.481  1.00 73.88           N  
+ATOM   4168  CZ  ARG A 627      34.042 -44.687   8.778  1.00 78.79           C  
+ATOM   4169  NH1 ARG A 627      34.896 -45.672   9.044  1.00 81.10           N  
+ATOM   4170  NH2 ARG A 627      34.323 -43.817   7.808  1.00 83.05           N  
+ATOM   4171  N   SER A 628      29.455 -44.175  10.908  1.00 65.50           N  
+ATOM   4172  CA  SER A 628      29.678 -42.894  11.577  1.00 67.14           C  
+ATOM   4173  C   SER A 628      30.504 -43.110  12.835  1.00 67.33           C  
+ATOM   4174  O   SER A 628      30.179 -43.965  13.666  1.00 63.15           O  
+ATOM   4175  CB  SER A 628      28.364 -42.186  11.950  1.00 62.28           C  
+ATOM   4176  OG  SER A 628      28.635 -40.921  12.554  1.00 59.85           O  
+ATOM   4177  N   GLN A 629      31.561 -42.323  12.980  1.00 69.06           N  
+ATOM   4178  CA  GLN A 629      32.427 -42.438  14.137  1.00 63.64           C  
+ATOM   4179  C   GLN A 629      32.980 -41.058  14.446  1.00 62.91           C  
+ATOM   4180  O   GLN A 629      33.353 -40.304  13.537  1.00 65.94           O  
+ATOM   4181  CB  GLN A 629      33.567 -43.426  13.881  1.00 66.83           C  
+ATOM   4182  CG  GLN A 629      34.471 -43.026  12.719  1.00 72.59           C  
+ATOM   4183  CD  GLN A 629      35.298 -44.190  12.177  1.00 76.92           C  
+ATOM   4184  OE1 GLN A 629      35.181 -45.325  12.643  1.00 78.97           O  
+ATOM   4185  NE2 GLN A 629      36.129 -43.910  11.173  1.00 76.32           N  
+ATOM   4186  N   GLY A 630      33.042 -40.744  15.730  1.00 60.20           N  
+ATOM   4187  CA  GLY A 630      33.590 -39.470  16.139  1.00 63.01           C  
+ATOM   4188  C   GLY A 630      33.719 -39.347  17.642  1.00 59.48           C  
+ATOM   4189  O   GLY A 630      33.651 -40.333  18.385  1.00 57.51           O  
+ATOM   4190  N   LEU A 631      33.901 -38.098  18.066  1.00 61.26           N  
+ATOM   4191  CA  LEU A 631      34.190 -37.720  19.437  1.00 58.50           C  
+ATOM   4192  C   LEU A 631      33.243 -36.596  19.837  1.00 56.98           C  
+ATOM   4193  O   LEU A 631      32.914 -35.733  19.019  1.00 60.45           O  
+ATOM   4194  CB  LEU A 631      35.616 -37.204  19.558  1.00 59.08           C  
+ATOM   4195  CG  LEU A 631      35.940 -36.958  21.006  1.00 59.27           C  
+ATOM   4196  CD1 LEU A 631      36.106 -38.330  21.669  1.00 59.99           C  
+ATOM   4197  CD2 LEU A 631      37.096 -35.996  21.197  1.00 58.12           C  
+ATOM   4198  N   GLU A 632      32.860 -36.570  21.111  1.00 56.60           N  
+ATOM   4199  CA  GLU A 632      31.955 -35.552  21.634  1.00 56.41           C  
+ATOM   4200  C   GLU A 632      32.455 -35.112  22.999  1.00 54.12           C  
+ATOM   4201  O   GLU A 632      32.767 -35.963  23.837  1.00 55.92           O  
+ATOM   4202  CB  GLU A 632      30.524 -36.090  21.756  1.00 54.33           C  
+ATOM   4203  CG  GLU A 632      29.737 -36.107  20.440  1.00 57.61           C  
+ATOM   4204  CD  GLU A 632      28.286 -36.631  20.583  1.00 63.70           C  
+ATOM   4205  OE1 GLU A 632      27.737 -37.096  19.557  1.00 65.74           O  
+ATOM   4206  OE2 GLU A 632      27.688 -36.571  21.698  1.00 60.82           O  
+ATOM   4207  N   LEU A 633      32.538 -33.798  23.222  1.00 55.21           N  
+ATOM   4208  CA  LEU A 633      32.934 -33.260  24.521  1.00 58.74           C  
+ATOM   4209  C   LEU A 633      31.945 -32.199  24.932  1.00 58.40           C  
+ATOM   4210  O   LEU A 633      31.652 -31.309  24.130  1.00 60.25           O  
+ATOM   4211  CB  LEU A 633      34.310 -32.629  24.482  1.00 58.39           C  
+ATOM   4212  CG  LEU A 633      35.381 -33.524  23.889  1.00 57.53           C  
+ATOM   4213  CD1 LEU A 633      36.654 -32.748  23.821  1.00 58.79           C  
+ATOM   4214  CD2 LEU A 633      35.554 -34.762  24.750  1.00 57.29           C  
+ATOM   4215  N   GLU A 634      31.447 -32.264  26.168  1.00 58.61           N  
+ATOM   4216  CA  GLU A 634      30.437 -31.298  26.564  1.00 63.15           C  
+ATOM   4217  C   GLU A 634      30.986 -30.681  27.856  1.00 66.67           C  
+ATOM   4218  O   GLU A 634      31.850 -31.264  28.527  1.00 60.56           O  
+ATOM   4219  CB  GLU A 634      29.063 -31.911  26.883  1.00 61.37           C  
+ATOM   4220  CG  GLU A 634      27.844 -31.033  26.419  1.00 68.56           C  
+ATOM   4221  CD  GLU A 634      26.546 -31.307  27.160  1.00 77.15           C  
+ATOM   4222  OE1 GLU A 634      26.670 -31.550  28.392  1.00 87.06           O  
+ATOM   4223  OE2 GLU A 634      25.508 -31.543  26.445  1.00 74.31           O  
+ATOM   4224  N   ALA A 635      30.441 -29.536  28.263  1.00 70.21           N  
+ATOM   4225  CA  ALA A 635      30.833 -28.971  29.549  1.00 64.75           C  
+ATOM   4226  C   ALA A 635      29.765 -28.003  30.045  1.00 69.39           C  
+ATOM   4227  O   ALA A 635      29.253 -27.185  29.273  1.00 74.17           O  
+ATOM   4228  CB  ALA A 635      32.188 -28.265  29.452  1.00 63.64           C  
+ATOM   4229  N   HIS A 636      29.443 -28.104  31.339  1.00 69.63           N  
+ATOM   4230  CA  HIS A 636      28.565 -27.177  32.046  1.00 71.76           C  
+ATOM   4231  C   HIS A 636      29.290 -26.715  33.297  1.00 72.42           C  
+ATOM   4232  O   HIS A 636      29.931 -27.527  33.967  1.00 72.42           O  
+ATOM   4233  CB  HIS A 636      27.265 -27.842  32.453  1.00 72.22           C  
+ATOM   4234  CG  HIS A 636      26.483 -28.388  31.306  1.00 72.16           C  
+ATOM   4235  ND1 HIS A 636      25.473 -27.691  30.680  1.00 73.01           N  
+ATOM   4236  CD2 HIS A 636      26.604 -29.555  30.633  1.00 76.60           C  
+ATOM   4237  CE1 HIS A 636      24.971 -28.427  29.704  1.00 72.19           C  
+ATOM   4238  NE2 HIS A 636      25.647 -29.558  29.647  1.00 75.33           N  
+ATOM   4239  N   THR A 637      29.186 -25.428  33.629  1.00 75.96           N  
+ATOM   4240  CA  THR A 637      29.969 -24.914  34.744  1.00 74.92           C  
+ATOM   4241  C   THR A 637      29.262 -23.766  35.434  1.00 78.54           C  
+ATOM   4242  O   THR A 637      28.766 -22.853  34.769  1.00 79.75           O  
+ATOM   4243  CB  THR A 637      31.332 -24.405  34.281  1.00 73.80           C  
+ATOM   4244  OG1 THR A 637      31.887 -25.309  33.318  1.00 71.69           O  
+ATOM   4245  CG2 THR A 637      32.271 -24.298  35.476  1.00 80.55           C  
+ATOM   4246  N   GLN A 638      29.276 -23.768  36.763  1.00 84.05           N  
+ATOM   4247  CA  GLN A 638      29.055 -22.519  37.483  1.00 92.04           C  
+ATOM   4248  C   GLN A 638      30.389 -22.121  38.130  1.00 95.11           C  
+ATOM   4249  O   GLN A 638      30.747 -22.599  39.208  1.00 99.58           O  
+ATOM   4250  CB  GLN A 638      27.896 -22.604  38.487  1.00 88.56           C  
+ATOM   4251  CG  GLN A 638      26.512 -22.611  37.790  1.00 91.08           C  
+ATOM   4252  CD  GLN A 638      26.080 -23.988  37.216  1.00 96.49           C  
+ATOM   4253  OE1 GLN A 638      26.033 -24.192  35.999  1.00 96.46           O  
+ATOM   4254  NE2 GLN A 638      25.544 -24.839  38.102  1.00 93.95           N  
+ATOM   4255  N   LEU A 639      31.135 -21.246  37.432  1.00 99.23           N  
+ATOM   4256  CA  LEU A 639      32.382 -20.677  37.952  1.00107.30           C  
+ATOM   4257  C   LEU A 639      32.147 -19.754  39.139  1.00113.21           C  
+ATOM   4258  O   LEU A 639      33.082 -19.497  39.905  1.00119.01           O  
+ATOM   4259  CB  LEU A 639      33.137 -19.902  36.858  1.00106.28           C  
+ATOM   4260  CG  LEU A 639      34.629 -19.601  37.104  1.00117.31           C  
+ATOM   4261  CD1 LEU A 639      35.374 -19.431  35.789  1.00116.78           C  
+ATOM   4262  CD2 LEU A 639      34.894 -18.386  38.019  1.00120.56           C  
+ATOM   4263  N   SER A 640      30.947 -19.199  39.256  1.00110.02           N  
+ATOM   4264  CA  SER A 640      30.476 -18.512  40.449  1.00112.96           C  
+ATOM   4265  C   SER A 640      28.960 -18.604  40.411  1.00108.41           C  
+ATOM   4266  O   SER A 640      28.397 -19.309  39.571  1.00106.87           O  
+ATOM   4267  CB  SER A 640      31.011 -17.073  40.533  1.00114.89           C  
+ATOM   4268  OG  SER A 640      30.485 -16.247  39.505  1.00118.28           O  
+ATOM   4269  N   ASP A 641      28.280 -17.904  41.311  1.00109.82           N  
+ATOM   4270  CA  ASP A 641      26.842 -18.092  41.300  1.00114.17           C  
+ATOM   4271  C   ASP A 641      26.195 -17.231  40.220  1.00114.64           C  
+ATOM   4272  O   ASP A 641      25.081 -17.534  39.773  1.00111.71           O  
+ATOM   4273  CB  ASP A 641      26.241 -17.773  42.669  1.00116.71           C  
+ATOM   4274  CG  ASP A 641      24.862 -18.403  42.854  1.00124.74           C  
+ATOM   4275  OD1 ASP A 641      24.826 -19.608  43.182  1.00127.96           O  
+ATOM   4276  OD2 ASP A 641      23.824 -17.752  42.607  1.00127.55           O  
+ATOM   4277  N   ASN A 642      26.887 -16.166  39.805  1.00111.49           N  
+ATOM   4278  CA  ASN A 642      26.441 -15.269  38.745  1.00108.86           C  
+ATOM   4279  C   ASN A 642      26.645 -15.877  37.369  1.00103.15           C  
+ATOM   4280  O   ASN A 642      25.783 -15.759  36.491  1.00102.45           O  
+ATOM   4281  CB  ASN A 642      27.224 -13.962  38.830  1.00114.05           C  
+ATOM   4282  CG  ASN A 642      26.979 -13.228  40.121  1.00118.40           C  
+ATOM   4283  OD1 ASN A 642      26.943 -13.833  41.196  1.00118.76           O  
+ATOM   4284  ND2 ASN A 642      26.841 -11.914  40.033  1.00121.96           N  
+ATOM   4285  N   LEU A 643      27.779 -16.525  37.168  1.00101.02           N  
+ATOM   4286  CA  LEU A 643      28.223 -16.908  35.842  1.00 97.80           C  
+ATOM   4287  C   LEU A 643      27.812 -18.337  35.523  1.00 95.17           C  
+ATOM   4288  O   LEU A 643      27.839 -19.213  36.393  1.00 97.49           O  
+ATOM   4289  CB  LEU A 643      29.735 -16.751  35.725  1.00 96.83           C  
+ATOM   4290  CG  LEU A 643      30.241 -17.098  34.335  1.00 92.97           C  
+ATOM   4291  CD1 LEU A 643      29.491 -16.285  33.295  1.00 94.22           C  
+ATOM   4292  CD2 LEU A 643      31.729 -16.802  34.275  1.00 90.00           C  
+ATOM   4293  N   LYS A 644      27.424 -18.558  34.267  1.00 91.15           N  
+ATOM   4294  CA  LYS A 644      26.966 -19.852  33.778  1.00 85.88           C  
+ATOM   4295  C   LYS A 644      27.614 -20.119  32.427  1.00 83.28           C  
+ATOM   4296  O   LYS A 644      27.762 -19.202  31.613  1.00 85.15           O  
+ATOM   4297  CB  LYS A 644      25.430 -19.899  33.651  1.00 83.47           C  
+ATOM   4298  CG  LYS A 644      24.679 -19.705  34.964  1.00 83.03           C  
+ATOM   4299  CD  LYS A 644      23.169 -19.893  34.798  1.00 78.80           C  
+ATOM   4300  CE  LYS A 644      22.509 -18.598  34.352  1.00 83.70           C  
+ATOM   4301  NZ  LYS A 644      21.043 -18.552  34.608  1.00 79.68           N  
+ATOM   4302  N   LEU A 645      27.993 -21.374  32.186  1.00 78.77           N  
+ATOM   4303  CA  LEU A 645      28.775 -21.714  31.009  1.00 75.61           C  
+ATOM   4304  C   LEU A 645      28.207 -22.933  30.292  1.00 78.47           C  
+ATOM   4305  O   LEU A 645      27.519 -23.768  30.885  1.00 78.57           O  
+ATOM   4306  CB  LEU A 645      30.221 -21.997  31.367  1.00 73.62           C  
+ATOM   4307  CG  LEU A 645      30.997 -21.912  30.061  1.00 77.33           C  
+ATOM   4308  CD1 LEU A 645      31.048 -20.441  29.641  1.00 76.65           C  
+ATOM   4309  CD2 LEU A 645      32.377 -22.529  30.151  1.00 75.17           C  
+ATOM   4310  N   LEU A 646      28.530 -23.031  29.000  1.00 78.62           N  
+ATOM   4311  CA  LEU A 646      28.149 -24.148  28.143  1.00 71.63           C  
+ATOM   4312  C   LEU A 646      29.219 -24.306  27.082  1.00 75.38           C  
+ATOM   4313  O   LEU A 646      29.547 -23.340  26.388  1.00 77.91           O  
+ATOM   4314  CB  LEU A 646      26.807 -23.921  27.450  1.00 69.16           C  
+ATOM   4315  CG  LEU A 646      25.599 -24.226  28.311  1.00 74.16           C  
+ATOM   4316  CD1 LEU A 646      24.287 -24.047  27.541  1.00 74.29           C  
+ATOM   4317  CD2 LEU A 646      25.784 -25.615  28.795  1.00 73.29           C  
+ATOM   4318  N   GLY A 647      29.746 -25.510  26.940  1.00 71.96           N  
+ATOM   4319  CA  GLY A 647      30.772 -25.696  25.935  1.00 71.91           C  
+ATOM   4320  C   GLY A 647      30.668 -27.067  25.316  1.00 68.60           C  
+ATOM   4321  O   GLY A 647      30.447 -28.044  26.031  1.00 67.29           O  
+ATOM   4322  N   SER A 648      30.813 -27.159  23.997  1.00 68.04           N  
+ATOM   4323  CA  SER A 648      30.731 -28.443  23.323  1.00 64.00           C  
+ATOM   4324  C   SER A 648      31.644 -28.455  22.108  1.00 65.41           C  
+ATOM   4325  O   SER A 648      31.804 -27.440  21.420  1.00 64.21           O  
+ATOM   4326  CB  SER A 648      29.301 -28.750  22.885  1.00 63.44           C  
+ATOM   4327  OG  SER A 648      28.982 -28.011  21.720  1.00 62.36           O  
+ATOM   4328  N   TYR A 649      32.247 -29.610  21.859  1.00 66.27           N  
+ATOM   4329  CA  TYR A 649      32.945 -29.857  20.609  1.00 66.23           C  
+ATOM   4330  C   TYR A 649      32.611 -31.245  20.099  1.00 65.31           C  
+ATOM   4331  O   TYR A 649      32.504 -32.204  20.872  1.00 63.19           O  
+ATOM   4332  CB  TYR A 649      34.434 -29.750  20.746  1.00 63.24           C  
+ATOM   4333  CG  TYR A 649      35.165 -30.295  19.536  1.00 68.37           C  
+ATOM   4334  CD1 TYR A 649      35.256 -29.561  18.358  1.00 66.72           C  
+ATOM   4335  CD2 TYR A 649      35.739 -31.566  19.561  1.00 69.95           C  
+ATOM   4336  CE1 TYR A 649      35.934 -30.068  17.249  1.00 68.17           C  
+ATOM   4337  CE2 TYR A 649      36.414 -32.080  18.457  1.00 69.09           C  
+ATOM   4338  CZ  TYR A 649      36.512 -31.332  17.310  1.00 70.69           C  
+ATOM   4339  OH  TYR A 649      37.191 -31.867  16.236  1.00 72.55           O  
+ATOM   4340  N   THR A 650      32.502 -31.347  18.784  1.00 65.95           N  
+ATOM   4341  CA  THR A 650      31.996 -32.539  18.139  1.00 64.70           C  
+ATOM   4342  C   THR A 650      32.885 -32.816  16.947  1.00 66.23           C  
+ATOM   4343  O   THR A 650      33.112 -31.930  16.116  1.00 67.83           O  
+ATOM   4344  CB  THR A 650      30.546 -32.321  17.714  1.00 64.43           C  
+ATOM   4345  OG1 THR A 650      29.790 -31.896  18.860  1.00 65.56           O  
+ATOM   4346  CG2 THR A 650      29.953 -33.601  17.115  1.00 60.89           C  
+ATOM   4347  N   TYR A 651      33.417 -34.020  16.878  1.00 63.40           N  
+ATOM   4348  CA  TYR A 651      34.057 -34.493  15.665  1.00 65.32           C  
+ATOM   4349  C   TYR A 651      33.205 -35.619  15.107  1.00 63.82           C  
+ATOM   4350  O   TYR A 651      32.725 -36.465  15.867  1.00 65.37           O  
+ATOM   4351  CB  TYR A 651      35.483 -34.951  15.958  1.00 66.07           C  
+ATOM   4352  CG  TYR A 651      36.140 -35.742  14.852  1.00 68.68           C  
+ATOM   4353  CD1 TYR A 651      36.503 -35.156  13.648  1.00 69.75           C  
+ATOM   4354  CD2 TYR A 651      36.413 -37.091  15.025  1.00 72.94           C  
+ATOM   4355  CE1 TYR A 651      37.114 -35.917  12.635  1.00 75.07           C  
+ATOM   4356  CE2 TYR A 651      37.023 -37.848  14.035  1.00 73.66           C  
+ATOM   4357  CZ  TYR A 651      37.373 -37.269  12.849  1.00 73.91           C  
+ATOM   4358  OH  TYR A 651      37.977 -38.069  11.896  1.00 82.18           O  
+ATOM   4359  N   THR A 652      32.965 -35.605  13.800  1.00 63.98           N  
+ATOM   4360  CA  THR A 652      32.189 -36.672  13.181  1.00 63.32           C  
+ATOM   4361  C   THR A 652      32.793 -37.025  11.836  1.00 65.98           C  
+ATOM   4362  O   THR A 652      33.024 -36.149  10.994  1.00 67.33           O  
+ATOM   4363  CB  THR A 652      30.711 -36.284  13.023  1.00 66.49           C  
+ATOM   4364  OG1 THR A 652      30.140 -36.002  14.313  1.00 70.21           O  
+ATOM   4365  CG2 THR A 652      29.930 -37.401  12.369  1.00 65.08           C  
+ATOM   4366  N   ASP A 653      33.066 -38.306  11.652  1.00 68.16           N  
+ATOM   4367  CA  ASP A 653      33.530 -38.834  10.378  1.00 72.22           C  
+ATOM   4368  C   ASP A 653      32.499 -39.870   9.955  1.00 69.80           C  
+ATOM   4369  O   ASP A 653      32.502 -40.993  10.463  1.00 72.01           O  
+ATOM   4370  CB  ASP A 653      34.924 -39.442  10.503  1.00 76.43           C  
+ATOM   4371  CG  ASP A 653      35.293 -40.313   9.311  1.00 82.52           C  
+ATOM   4372  OD1 ASP A 653      35.596 -39.768   8.228  1.00 83.41           O  
+ATOM   4373  OD2 ASP A 653      35.265 -41.555   9.457  1.00 85.40           O  
+ATOM   4374  N   ILE A 654      31.623 -39.498   9.031  1.00 69.61           N  
+ATOM   4375  CA  ILE A 654      30.598 -40.389   8.503  1.00 68.89           C  
+ATOM   4376  C   ILE A 654      30.855 -40.605   7.020  1.00 71.32           C  
+ATOM   4377  O   ILE A 654      31.128 -39.644   6.296  1.00 77.30           O  
+ATOM   4378  CB  ILE A 654      29.190 -39.809   8.702  1.00 67.24           C  
+ATOM   4379  CG1 ILE A 654      28.138 -40.858   8.353  1.00 64.01           C  
+ATOM   4380  CG2 ILE A 654      29.017 -38.579   7.842  1.00 72.17           C  
+ATOM   4381  CD1 ILE A 654      26.753 -40.427   8.667  1.00 56.29           C  
+ATOM   4382  N   THR A 655      30.746 -41.859   6.559  1.00 71.86           N  
+ATOM   4383  CA  THR A 655      31.047 -42.189   5.167  1.00 77.66           C  
+ATOM   4384  C   THR A 655      30.119 -43.295   4.647  1.00 75.11           C  
+ATOM   4385  O   THR A 655      29.660 -44.156   5.406  1.00 72.96           O  
+ATOM   4386  CB  THR A 655      32.527 -42.598   5.021  1.00 80.36           C  
+ATOM   4387  OG1 THR A 655      32.753 -43.861   5.653  1.00 83.29           O  
+ATOM   4388  CG2 THR A 655      33.430 -41.577   5.706  1.00 76.49           C  
+ATOM   4389  N   TYR A 656      29.825 -43.250   3.343  1.00 78.11           N  
+ATOM   4390  CA  TYR A 656      29.135 -44.346   2.657  1.00 78.50           C  
+ATOM   4391  C   TYR A 656      30.135 -45.467   2.452  1.00 83.16           C  
+ATOM   4392  O   TYR A 656      30.862 -45.485   1.460  1.00 87.94           O  
+ATOM   4393  CB  TYR A 656      28.562 -43.906   1.312  1.00 77.95           C  
+ATOM   4394  CG  TYR A 656      27.495 -42.837   1.394  1.00 83.80           C  
+ATOM   4395  CD1 TYR A 656      26.248 -43.110   1.949  1.00 82.10           C  
+ATOM   4396  CD2 TYR A 656      27.730 -41.555   0.904  1.00 81.55           C  
+ATOM   4397  CE1 TYR A 656      25.270 -42.129   2.026  1.00 83.51           C  
+ATOM   4398  CE2 TYR A 656      26.757 -40.568   0.981  1.00 82.70           C  
+ATOM   4399  CZ  TYR A 656      25.530 -40.859   1.540  1.00 82.94           C  
+ATOM   4400  OH  TYR A 656      24.558 -39.881   1.614  1.00 84.21           O  
+ATOM   4401  N   THR A 657      30.191 -46.409   3.392  1.00 83.79           N  
+ATOM   4402  CA  THR A 657      31.122 -47.523   3.232  1.00 84.90           C  
+ATOM   4403  C   THR A 657      30.682 -48.460   2.115  1.00 88.37           C  
+ATOM   4404  O   THR A 657      31.527 -49.104   1.479  1.00 93.11           O  
+ATOM   4405  CB  THR A 657      31.257 -48.313   4.540  1.00 91.05           C  
+ATOM   4406  OG1 THR A 657      29.969 -48.795   4.952  1.00 93.28           O  
+ATOM   4407  CG2 THR A 657      31.865 -47.457   5.654  1.00 82.03           C  
+ATOM   4408  N   LYS A 658      29.373 -48.566   1.880  1.00 90.40           N  
+ATOM   4409  CA  LYS A 658      28.824 -49.498   0.902  1.00 88.78           C  
+ATOM   4410  C   LYS A 658      27.743 -48.786   0.108  1.00 91.62           C  
+ATOM   4411  O   LYS A 658      26.821 -48.191   0.689  1.00 88.91           O  
+ATOM   4412  CB  LYS A 658      28.278 -50.758   1.584  1.00 90.78           C  
+ATOM   4413  CG  LYS A 658      29.361 -51.819   1.771  1.00 91.11           C  
+ATOM   4414  CD  LYS A 658      30.368 -51.373   2.834  1.00 93.91           C  
+ATOM   4415  CE  LYS A 658      31.595 -52.285   2.900  1.00 98.65           C  
+ATOM   4416  NZ  LYS A 658      32.679 -51.804   3.833  1.00 96.94           N  
+ATOM   4417  N   SER A 659      27.877 -48.849  -1.220  1.00 94.10           N  
+ATOM   4418  CA  SER A 659      27.004 -48.135  -2.135  1.00 95.02           C  
+ATOM   4419  C   SER A 659      27.096 -48.762  -3.520  1.00100.46           C  
+ATOM   4420  O   SER A 659      28.187 -48.879  -4.087  1.00 98.93           O  
+ATOM   4421  CB  SER A 659      27.385 -46.654  -2.182  1.00 95.71           C  
+ATOM   4422  OG  SER A 659      26.963 -46.065  -3.397  1.00105.32           O  
+ATOM   4423  N   LEU A 660      25.945 -49.150  -4.062  1.00102.30           N  
+ATOM   4424  CA  LEU A 660      25.867 -49.595  -5.442  1.00101.68           C  
+ATOM   4425  C   LEU A 660      25.784 -48.444  -6.436  1.00107.64           C  
+ATOM   4426  O   LEU A 660      25.891 -48.691  -7.632  1.00115.33           O  
+ATOM   4427  CB  LEU A 660      24.651 -50.511  -5.630  1.00103.38           C  
+ATOM   4428  CG  LEU A 660      24.764 -51.963  -5.175  1.00 98.83           C  
+ATOM   4429  CD1 LEU A 660      23.578 -52.791  -5.659  1.00 90.95           C  
+ATOM   4430  CD2 LEU A 660      26.066 -52.532  -5.700  1.00 94.93           C  
+ATOM   4431  N   ASP A 661      25.611 -47.197  -6.007  1.00107.21           N  
+ATOM   4432  CA  ASP A 661      25.509 -46.096  -6.963  1.00108.41           C  
+ATOM   4433  C   ASP A 661      26.852 -45.469  -7.289  1.00108.95           C  
+ATOM   4434  O   ASP A 661      26.892 -44.321  -7.746  1.00107.42           O  
+ATOM   4435  CB  ASP A 661      24.541 -45.024  -6.456  1.00107.48           C  
+ATOM   4436  CG  ASP A 661      25.021 -44.359  -5.179  1.00108.60           C  
+ATOM   4437  OD1 ASP A 661      24.979 -43.113  -5.076  1.00110.16           O  
+ATOM   4438  OD2 ASP A 661      25.420 -45.103  -4.259  1.00109.23           O  
+ATOM   4439  N   GLY A 662      27.947 -46.180  -7.034  1.00110.43           N  
+ATOM   4440  CA  GLY A 662      29.261 -45.617  -7.192  1.00104.09           C  
+ATOM   4441  C   GLY A 662      29.738 -44.743  -6.052  1.00 99.77           C  
+ATOM   4442  O   GLY A 662      30.914 -44.365  -6.048  1.00101.05           O  
+ATOM   4443  N   ASN A 663      28.887 -44.413  -5.070  1.00100.06           N  
+ATOM   4444  CA  ASN A 663      29.296 -43.549  -3.953  1.00 98.81           C  
+ATOM   4445  C   ASN A 663      29.849 -44.289  -2.746  1.00 92.66           C  
+ATOM   4446  O   ASN A 663      29.588 -43.860  -1.610  1.00 94.06           O  
+ATOM   4447  CB  ASN A 663      28.164 -42.629  -3.500  1.00100.52           C  
+ATOM   4448  CG  ASN A 663      27.848 -41.598  -4.505  1.00102.33           C  
+ATOM   4449  OD1 ASN A 663      26.719 -41.080  -4.533  1.00101.11           O  
+ATOM   4450  ND2 ASN A 663      28.819 -41.286  -5.359  1.00101.94           N  
+ATOM   4451  N   GLN A 664      30.557 -45.396  -2.962  1.00 92.42           N  
+ATOM   4452  CA  GLN A 664      31.026 -46.236  -1.873  1.00 92.00           C  
+ATOM   4453  C   GLN A 664      32.182 -45.633  -1.066  1.00 91.09           C  
+ATOM   4454  O   GLN A 664      32.662 -46.304  -0.143  1.00 94.93           O  
+ATOM   4455  CB  GLN A 664      31.408 -47.626  -2.418  1.00 90.63           C  
+ATOM   4456  CG  GLN A 664      32.179 -48.557  -1.438  1.00 88.31           C  
+ATOM   4457  CD  GLN A 664      32.195 -50.018  -1.895  1.00 94.95           C  
+ATOM   4458  OE1 GLN A 664      31.487 -50.391  -2.838  1.00100.99           O  
+ATOM   4459  NE2 GLN A 664      32.995 -50.850  -1.220  1.00 93.32           N  
+ATOM   4460  N   GLY A 665      32.623 -44.408  -1.327  1.00 88.06           N  
+ATOM   4461  CA  GLY A 665      33.636 -43.841  -0.451  1.00 89.32           C  
+ATOM   4462  C   GLY A 665      33.269 -42.563   0.283  1.00 85.92           C  
+ATOM   4463  O   GLY A 665      33.870 -42.191   1.291  1.00 86.81           O  
+ATOM   4464  N   HIS A 666      32.212 -41.934  -0.187  1.00 88.15           N  
+ATOM   4465  CA  HIS A 666      31.896 -40.534   0.031  1.00 87.53           C  
+ATOM   4466  C   HIS A 666      31.496 -40.273   1.483  1.00 84.27           C  
+ATOM   4467  O   HIS A 666      31.218 -41.192   2.261  1.00 82.30           O  
+ATOM   4468  CB  HIS A 666      30.769 -40.186  -0.929  1.00 90.61           C  
+ATOM   4469  CG  HIS A 666      31.150 -40.434  -2.348  1.00 93.57           C  
+ATOM   4470  ND1 HIS A 666      31.136 -41.676  -2.915  1.00 94.02           N  
+ATOM   4471  CD2 HIS A 666      31.506 -39.593  -3.344  1.00 99.00           C  
+ATOM   4472  CE1 HIS A 666      31.503 -41.592  -4.187  1.00100.85           C  
+ATOM   4473  NE2 HIS A 666      31.757 -40.333  -4.473  1.00 96.91           N  
+ATOM   4474  N   THR A 667      31.466 -38.981   1.844  1.00 84.11           N  
+ATOM   4475  CA  THR A 667      30.944 -38.427   3.091  1.00 81.78           C  
+ATOM   4476  C   THR A 667      29.600 -37.752   2.842  1.00 85.35           C  
+ATOM   4477  O   THR A 667      29.530 -36.818   2.030  1.00 91.06           O  
+ATOM   4478  CB  THR A 667      31.940 -37.418   3.649  1.00 83.24           C  
+ATOM   4479  OG1 THR A 667      33.150 -38.090   3.928  1.00 91.75           O  
+ATOM   4480  CG2 THR A 667      31.379 -36.728   4.888  1.00 82.47           C  
+ATOM   4481  N   PRO A 668      28.537 -38.159   3.530  1.00 82.79           N  
+ATOM   4482  CA  PRO A 668      27.209 -37.651   3.195  1.00 79.92           C  
+ATOM   4483  C   PRO A 668      27.134 -36.146   3.371  1.00 81.34           C  
+ATOM   4484  O   PRO A 668      27.844 -35.546   4.184  1.00 84.49           O  
+ATOM   4485  CB  PRO A 668      26.297 -38.365   4.193  1.00 78.41           C  
+ATOM   4486  CG  PRO A 668      27.053 -39.586   4.602  1.00 74.67           C  
+ATOM   4487  CD  PRO A 668      28.484 -39.103   4.657  1.00 77.62           C  
+ATOM   4488  N   ASN A 669      26.268 -35.534   2.581  1.00 81.34           N  
+ATOM   4489  CA  ASN A 669      26.061 -34.111   2.721  1.00 82.23           C  
+ATOM   4490  C   ASN A 669      25.319 -33.825   4.005  1.00 76.08           C  
+ATOM   4491  O   ASN A 669      24.703 -34.706   4.610  1.00 73.06           O  
+ATOM   4492  CB  ASN A 669      25.250 -33.573   1.565  1.00 83.81           C  
+ATOM   4493  CG  ASN A 669      24.007 -34.349   1.372  1.00 81.02           C  
+ATOM   4494  OD1 ASN A 669      23.918 -35.491   1.821  1.00 83.66           O  
+ATOM   4495  ND2 ASN A 669      23.025 -33.749   0.729  1.00 80.53           N  
+ATOM   4496  N   GLN A 670      25.377 -32.557   4.402  1.00 79.26           N  
+ATOM   4497  CA  GLN A 670      24.743 -32.069   5.621  1.00 76.53           C  
+ATOM   4498  C   GLN A 670      25.346 -32.707   6.867  1.00 75.91           C  
+ATOM   4499  O   GLN A 670      24.664 -32.910   7.869  1.00 73.48           O  
+ATOM   4500  CB  GLN A 670      23.237 -32.301   5.566  1.00 75.40           C  
+ATOM   4501  CG  GLN A 670      22.637 -31.957   4.216  1.00 80.08           C  
+ATOM   4502  CD  GLN A 670      21.182 -32.358   4.124  1.00 77.37           C  
+ATOM   4503  OE1 GLN A 670      20.322 -31.518   3.863  1.00 78.36           O  
+ATOM   4504  NE2 GLN A 670      20.894 -33.641   4.343  1.00 77.63           N  
+ATOM   4505  N   ALA A 671      26.630 -33.034   6.821  1.00 74.86           N  
+ATOM   4506  CA  ALA A 671      27.293 -33.763   7.898  1.00 69.92           C  
+ATOM   4507  C   ALA A 671      28.628 -33.101   8.205  1.00 74.70           C  
+ATOM   4508  O   ALA A 671      29.674 -33.533   7.710  1.00 81.14           O  
+ATOM   4509  CB  ALA A 671      27.477 -35.233   7.527  1.00 68.58           C  
+ATOM   4510  N   PRO A 672      28.630 -32.050   9.022  1.00 75.26           N  
+ATOM   4511  CA  PRO A 672      29.884 -31.324   9.294  1.00 76.03           C  
+ATOM   4512  C   PRO A 672      30.918 -32.205   9.994  1.00 73.57           C  
+ATOM   4513  O   PRO A 672      30.626 -32.850  10.997  1.00 75.77           O  
+ATOM   4514  CB  PRO A 672      29.422 -30.174  10.201  1.00 73.86           C  
+ATOM   4515  CG  PRO A 672      27.941 -30.019   9.895  1.00 74.75           C  
+ATOM   4516  CD  PRO A 672      27.476 -31.431   9.702  1.00 73.84           C  
+ATOM   4517  N   LYS A 673      32.153 -32.203   9.491  1.00 77.18           N  
+ATOM   4518  CA  LYS A 673      33.149 -33.042  10.149  1.00 73.67           C  
+ATOM   4519  C   LYS A 673      33.489 -32.553  11.547  1.00 71.53           C  
+ATOM   4520  O   LYS A 673      33.824 -33.371  12.411  1.00 70.90           O  
+ATOM   4521  CB  LYS A 673      34.426 -33.136   9.333  1.00 76.47           C  
+ATOM   4522  CG  LYS A 673      35.272 -34.289   9.787  1.00 75.44           C  
+ATOM   4523  CD  LYS A 673      36.163 -34.723   8.684  1.00 82.51           C  
+ATOM   4524  CE  LYS A 673      35.378 -35.519   7.659  1.00 89.63           C  
+ATOM   4525  NZ  LYS A 673      36.239 -36.548   7.014  1.00 94.77           N  
+ATOM   4526  N   HIS A 674      33.431 -31.241  11.782  1.00 70.93           N  
+ATOM   4527  CA  HIS A 674      33.682 -30.650  13.090  1.00 70.61           C  
+ATOM   4528  C   HIS A 674      32.581 -29.665  13.448  1.00 71.33           C  
+ATOM   4529  O   HIS A 674      31.911 -29.111  12.576  1.00 73.68           O  
+ATOM   4530  CB  HIS A 674      35.018 -29.904  13.139  1.00 75.15           C  
+ATOM   4531  CG  HIS A 674      36.197 -30.758  12.823  1.00 74.12           C  
+ATOM   4532  ND1 HIS A 674      37.016 -31.281  13.800  1.00 74.59           N  
+ATOM   4533  CD2 HIS A 674      36.677 -31.212  11.644  1.00 76.46           C  
+ATOM   4534  CE1 HIS A 674      37.968 -32.000  13.233  1.00 79.86           C  
+ATOM   4535  NE2 HIS A 674      37.785 -31.974  11.925  1.00 85.19           N  
+ATOM   4536  N   MET A 675      32.443 -29.412  14.748  1.00 69.14           N  
+ATOM   4537  CA  MET A 675      31.433 -28.499  15.262  1.00 67.80           C  
+ATOM   4538  C   MET A 675      31.809 -28.130  16.689  1.00 67.59           C  
+ATOM   4539  O   MET A 675      32.301 -28.984  17.427  1.00 71.19           O  
+ATOM   4540  CB  MET A 675      30.060 -29.164  15.243  1.00 65.23           C  
+ATOM   4541  CG  MET A 675      29.343 -29.117  13.919  1.00 65.59           C  
+ATOM   4542  SD  MET A 675      27.557 -29.232  14.163  1.00 75.44           S  
+ATOM   4543  CE  MET A 675      27.360 -30.857  14.893  1.00 61.22           C  
+ATOM   4544  N   ALA A 676      31.576 -26.876  17.080  1.00 68.72           N  
+ATOM   4545  CA  ALA A 676      31.762 -26.515  18.482  1.00 68.47           C  
+ATOM   4546  C   ALA A 676      30.956 -25.268  18.775  1.00 69.14           C  
+ATOM   4547  O   ALA A 676      30.522 -24.559  17.861  1.00 70.32           O  
+ATOM   4548  CB  ALA A 676      33.230 -26.289  18.839  1.00 70.50           C  
+ATOM   4549  N   SER A 677      30.732 -25.029  20.061  1.00 68.45           N  
+ATOM   4550  CA  SER A 677      29.816 -23.975  20.443  1.00 68.83           C  
+ATOM   4551  C   SER A 677      30.053 -23.644  21.906  1.00 68.93           C  
+ATOM   4552  O   SER A 677      30.548 -24.468  22.683  1.00 67.80           O  
+ATOM   4553  CB  SER A 677      28.364 -24.406  20.259  1.00 69.13           C  
+ATOM   4554  OG  SER A 677      28.007 -25.283  21.312  1.00 67.66           O  
+ATOM   4555  N   LEU A 678      29.654 -22.439  22.288  1.00 70.38           N  
+ATOM   4556  CA  LEU A 678      29.905 -22.034  23.656  1.00 70.87           C  
+ATOM   4557  C   LEU A 678      29.142 -20.763  24.015  1.00 72.93           C  
+ATOM   4558  O   LEU A 678      29.124 -19.798  23.249  1.00 74.37           O  
+ATOM   4559  CB  LEU A 678      31.399 -21.879  23.839  1.00 72.89           C  
+ATOM   4560  CG  LEU A 678      31.817 -21.500  25.241  1.00 76.98           C  
+ATOM   4561  CD1 LEU A 678      32.948 -22.402  25.701  1.00 80.48           C  
+ATOM   4562  CD2 LEU A 678      32.268 -20.060  25.185  1.00 77.04           C  
+ATOM   4563  N   TRP A 679      28.506 -20.770  25.183  1.00 76.03           N  
+ATOM   4564  CA  TRP A 679      27.544 -19.774  25.636  1.00 76.80           C  
+ATOM   4565  C   TRP A 679      27.797 -19.461  27.094  1.00 80.58           C  
+ATOM   4566  O   TRP A 679      28.101 -20.357  27.888  1.00 79.43           O  
+ATOM   4567  CB  TRP A 679      26.098 -20.283  25.543  1.00 79.13           C  
+ATOM   4568  CG  TRP A 679      25.051 -19.384  26.235  1.00 83.52           C  
+ATOM   4569  CD1 TRP A 679      24.574 -19.562  27.514  1.00 82.20           C  
+ATOM   4570  CD2 TRP A 679      24.283 -18.296  25.677  1.00 84.38           C  
+ATOM   4571  NE1 TRP A 679      23.620 -18.615  27.809  1.00 82.81           N  
+ATOM   4572  CE2 TRP A 679      23.410 -17.834  26.700  1.00 86.59           C  
+ATOM   4573  CE3 TRP A 679      24.265 -17.657  24.437  1.00 80.66           C  
+ATOM   4574  CZ2 TRP A 679      22.534 -16.766  26.511  1.00 87.73           C  
+ATOM   4575  CZ3 TRP A 679      23.393 -16.590  24.254  1.00 85.76           C  
+ATOM   4576  CH2 TRP A 679      22.540 -16.159  25.286  1.00 89.18           C  
+ATOM   4577  N   ALA A 680      27.585 -18.200  27.461  1.00 85.30           N  
+ATOM   4578  CA  ALA A 680      27.695 -17.804  28.855  1.00 81.49           C  
+ATOM   4579  C   ALA A 680      26.664 -16.736  29.190  1.00 85.43           C  
+ATOM   4580  O   ALA A 680      26.064 -16.102  28.313  1.00 87.82           O  
+ATOM   4581  CB  ALA A 680      29.110 -17.310  29.193  1.00 78.42           C  
+ATOM   4582  N   ASP A 681      26.489 -16.551  30.493  1.00 86.82           N  
+ATOM   4583  CA  ASP A 681      25.515 -15.634  31.060  1.00 93.03           C  
+ATOM   4584  C   ASP A 681      26.061 -15.104  32.374  1.00 96.40           C  
+ATOM   4585  O   ASP A 681      26.241 -15.884  33.317  1.00 91.40           O  
+ATOM   4586  CB  ASP A 681      24.183 -16.340  31.299  1.00 92.34           C  
+ATOM   4587  CG  ASP A 681      23.153 -15.415  31.919  1.00100.49           C  
+ATOM   4588  OD1 ASP A 681      22.678 -14.519  31.183  1.00101.67           O  
+ATOM   4589  OD2 ASP A 681      22.798 -15.601  33.118  1.00103.00           O  
+ATOM   4590  N   TYR A 682      26.297 -13.793  32.450  1.00100.56           N  
+ATOM   4591  CA  TYR A 682      26.639 -13.148  33.712  1.00101.64           C  
+ATOM   4592  C   TYR A 682      25.416 -12.447  34.270  1.00102.82           C  
+ATOM   4593  O   TYR A 682      24.859 -11.543  33.635  1.00103.67           O  
+ATOM   4594  CB  TYR A 682      27.763 -12.141  33.547  1.00106.00           C  
+ATOM   4595  CG  TYR A 682      28.460 -11.785  34.830  1.00107.64           C  
+ATOM   4596  CD1 TYR A 682      29.749 -12.225  35.075  1.00107.81           C  
+ATOM   4597  CD2 TYR A 682      27.840 -11.001  35.789  1.00110.77           C  
+ATOM   4598  CE1 TYR A 682      30.414 -11.891  36.227  1.00110.09           C  
+ATOM   4599  CE2 TYR A 682      28.497 -10.663  36.958  1.00112.19           C  
+ATOM   4600  CZ  TYR A 682      29.787 -11.117  37.168  1.00112.25           C  
+ATOM   4601  OH  TYR A 682      30.470 -10.803  38.315  1.00117.21           O  
+ATOM   4602  N   ALA A 683      25.009 -12.869  35.446  1.00104.50           N  
+ATOM   4603  CA  ALA A 683      23.906 -12.265  36.166  1.00108.95           C  
+ATOM   4604  C   ALA A 683      24.506 -11.485  37.327  1.00114.95           C  
+ATOM   4605  O   ALA A 683      24.994 -12.080  38.293  1.00115.20           O  
+ATOM   4606  CB  ALA A 683      22.929 -13.333  36.648  1.00108.03           C  
+ATOM   4607  N   PHE A 684      24.479 -10.158  37.229  1.00116.09           N  
+ATOM   4608  CA  PHE A 684      24.936  -9.309  38.325  1.00120.51           C  
+ATOM   4609  C   PHE A 684      23.988  -9.518  39.506  1.00123.23           C  
+ATOM   4610  O   PHE A 684      22.849  -9.040  39.503  1.00123.08           O  
+ATOM   4611  CB  PHE A 684      24.979  -7.850  37.882  1.00118.91           C  
+ATOM   4612  CG  PHE A 684      26.124  -7.519  36.952  1.00116.41           C  
+ATOM   4613  CD1 PHE A 684      27.411  -7.320  37.447  1.00112.33           C  
+ATOM   4614  CD2 PHE A 684      25.907  -7.396  35.586  1.00114.44           C  
+ATOM   4615  CE1 PHE A 684      28.463  -7.004  36.595  1.00109.81           C  
+ATOM   4616  CE2 PHE A 684      26.951  -7.084  34.733  1.00113.86           C  
+ATOM   4617  CZ  PHE A 684      28.234  -6.886  35.240  1.00112.65           C  
+ATOM   4618  N   ASP A 685      24.455 -10.255  40.518  1.00123.70           N  
+ATOM   4619  CA  ASP A 685      23.618 -10.565  41.674  1.00123.15           C  
+ATOM   4620  C   ASP A 685      23.278  -9.300  42.457  1.00125.95           C  
+ATOM   4621  O   ASP A 685      22.102  -8.967  42.641  1.00126.47           O  
+ATOM   4622  CB  ASP A 685      24.320 -11.590  42.571  1.00123.76           C  
+ATOM   4623  CG  ASP A 685      25.776 -11.238  42.832  1.00129.18           C  
+ATOM   4624  OD1 ASP A 685      26.216 -10.153  42.393  1.00129.98           O  
+ATOM   4625  OD2 ASP A 685      26.480 -12.042  43.482  1.00128.92           O  
+ATOM   4626  N   ALA A 686      24.305  -8.575  42.921  1.00124.69           N  
+ATOM   4627  CA  ALA A 686      24.130  -7.429  43.813  1.00125.37           C  
+ATOM   4628  C   ALA A 686      24.884  -6.175  43.374  1.00120.82           C  
+ATOM   4629  O   ALA A 686      25.425  -6.106  42.265  1.00119.83           O  
+ATOM   4630  CB  ALA A 686      24.561  -7.796  45.234  1.00127.07           C  
+ATOM   4631  N   GLY A 687      24.923  -5.179  44.255  1.00121.90           N  
+ATOM   4632  CA  GLY A 687      25.541  -3.911  43.957  1.00125.83           C  
+ATOM   4633  C   GLY A 687      24.632  -3.077  43.083  1.00124.13           C  
+ATOM   4634  O   GLY A 687      23.451  -3.396  42.895  1.00121.00           O  
+ATOM   4635  N   PRO A 688      25.163  -1.993  42.520  1.00122.67           N  
+ATOM   4636  CA  PRO A 688      24.320  -1.151  41.657  1.00124.02           C  
+ATOM   4637  C   PRO A 688      23.619  -1.925  40.545  1.00120.87           C  
+ATOM   4638  O   PRO A 688      22.429  -1.682  40.308  1.00125.76           O  
+ATOM   4639  CB  PRO A 688      25.315  -0.113  41.118  1.00128.00           C  
+ATOM   4640  CG  PRO A 688      26.370  -0.025  42.187  1.00130.19           C  
+ATOM   4641  CD  PRO A 688      26.504  -1.418  42.733  1.00126.01           C  
+ATOM   4642  N   LEU A 689      24.284  -2.882  39.890  1.00120.71           N  
+ATOM   4643  CA  LEU A 689      23.656  -3.591  38.767  1.00117.15           C  
+ATOM   4644  C   LEU A 689      22.859  -4.798  39.220  1.00116.62           C  
+ATOM   4645  O   LEU A 689      23.003  -5.880  38.648  1.00114.84           O  
+ATOM   4646  CB  LEU A 689      24.724  -4.017  37.762  1.00113.64           C  
+ATOM   4647  CG  LEU A 689      25.675  -2.927  37.275  1.00116.21           C  
+ATOM   4648  CD1 LEU A 689      26.939  -3.539  36.673  1.00115.15           C  
+ATOM   4649  CD2 LEU A 689      24.979  -2.025  36.271  1.00117.90           C  
+ATOM   4650  N   SER A 690      21.986  -4.643  40.211  1.00118.45           N  
+ATOM   4651  CA  SER A 690      21.287  -5.783  40.799  1.00120.59           C  
+ATOM   4652  C   SER A 690      20.035  -6.111  39.983  1.00119.55           C  
+ATOM   4653  O   SER A 690      19.172  -5.245  39.787  1.00120.66           O  
+ATOM   4654  CB  SER A 690      20.936  -5.483  42.259  1.00122.83           C  
+ATOM   4655  OG  SER A 690      19.984  -6.401  42.779  1.00122.29           O  
+ATOM   4656  N   GLY A 691      19.926  -7.358  39.528  1.00116.35           N  
+ATOM   4657  CA  GLY A 691      18.847  -7.768  38.660  1.00113.47           C  
+ATOM   4658  C   GLY A 691      19.165  -7.691  37.184  1.00109.15           C  
+ATOM   4659  O   GLY A 691      18.271  -7.927  36.358  1.00106.89           O  
+ATOM   4660  N   LEU A 692      20.409  -7.381  36.831  1.00108.69           N  
+ATOM   4661  CA  LEU A 692      20.891  -7.304  35.460  1.00107.02           C  
+ATOM   4662  C   LEU A 692      21.461  -8.643  35.034  1.00108.23           C  
+ATOM   4663  O   LEU A 692      22.178  -9.281  35.800  1.00112.65           O  
+ATOM   4664  CB  LEU A 692      22.013  -6.283  35.324  1.00107.50           C  
+ATOM   4665  CG  LEU A 692      22.465  -6.229  33.865  1.00106.63           C  
+ATOM   4666  CD1 LEU A 692      21.374  -5.569  33.009  1.00105.69           C  
+ATOM   4667  CD2 LEU A 692      23.869  -5.607  33.684  1.00108.14           C  
+ATOM   4668  N   SER A 693      21.203  -9.034  33.798  1.00103.94           N  
+ATOM   4669  CA  SER A 693      21.701 -10.291  33.270  1.00100.66           C  
+ATOM   4670  C   SER A 693      22.236 -10.013  31.874  1.00102.94           C  
+ATOM   4671  O   SER A 693      21.501  -9.468  31.048  1.00105.90           O  
+ATOM   4672  CB  SER A 693      20.551 -11.309  33.197  1.00103.52           C  
+ATOM   4673  OG  SER A 693      20.012 -11.577  34.477  1.00105.11           O  
+ATOM   4674  N   ILE A 694      23.480 -10.371  31.566  1.00 99.83           N  
+ATOM   4675  CA  ILE A 694      23.871 -10.382  30.162  1.00 99.66           C  
+ATOM   4676  C   ILE A 694      24.380 -11.771  29.849  1.00100.57           C  
+ATOM   4677  O   ILE A 694      25.090 -12.381  30.664  1.00 99.41           O  
+ATOM   4678  CB  ILE A 694      24.979  -9.397  29.804  1.00 95.76           C  
+ATOM   4679  CG1 ILE A 694      26.332 -10.013  30.045  1.00104.56           C  
+ATOM   4680  CG2 ILE A 694      24.881  -8.215  30.716  1.00 96.88           C  
+ATOM   4681  CD1 ILE A 694      27.523  -9.195  29.453  1.00108.23           C  
+ATOM   4682  N   GLY A 695      23.999 -12.271  28.678  1.00 99.19           N  
+ATOM   4683  CA  GLY A 695      24.485 -13.540  28.208  1.00 94.82           C  
+ATOM   4684  C   GLY A 695      24.906 -13.414  26.761  1.00 92.16           C  
+ATOM   4685  O   GLY A 695      24.601 -12.436  26.085  1.00 94.56           O  
+ATOM   4686  N   GLY A 696      25.636 -14.417  26.316  1.00 89.27           N  
+ATOM   4687  CA  GLY A 696      26.062 -14.468  24.946  1.00 87.24           C  
+ATOM   4688  C   GLY A 696      26.746 -15.786  24.687  1.00 84.09           C  
+ATOM   4689  O   GLY A 696      27.145 -16.499  25.614  1.00 80.18           O  
+ATOM   4690  N   GLY A 697      26.850 -16.105  23.407  1.00 82.49           N  
+ATOM   4691  CA  GLY A 697      27.506 -17.327  22.994  1.00 80.44           C  
+ATOM   4692  C   GLY A 697      27.833 -17.242  21.522  1.00 81.30           C  
+ATOM   4693  O   GLY A 697      27.341 -16.380  20.788  1.00 85.40           O  
+ATOM   4694  N   ALA A 698      28.688 -18.154  21.097  1.00 77.94           N  
+ATOM   4695  CA  ALA A 698      29.028 -18.299  19.698  1.00 78.71           C  
+ATOM   4696  C   ALA A 698      29.061 -19.780  19.413  1.00 75.98           C  
+ATOM   4697  O   ALA A 698      28.951 -20.610  20.314  1.00 73.80           O  
+ATOM   4698  CB  ALA A 698      30.372 -17.652  19.347  1.00 81.89           C  
+ATOM   4699  N   ARG A 699      29.158 -20.111  18.145  1.00 78.67           N  
+ATOM   4700  CA  ARG A 699      29.015 -21.506  17.790  1.00 76.42           C  
+ATOM   4701  C   ARG A 699      29.275 -21.738  16.310  1.00 78.44           C  
+ATOM   4702  O   ARG A 699      28.708 -21.032  15.469  1.00 79.02           O  
+ATOM   4703  CB  ARG A 699      27.632 -21.930  18.172  1.00 78.94           C  
+ATOM   4704  CG  ARG A 699      26.728 -20.943  17.523  1.00 79.88           C  
+ATOM   4705  CD  ARG A 699      25.375 -21.535  17.485  1.00 78.09           C  
+ATOM   4706  NE  ARG A 699      24.454 -20.651  16.863  1.00 86.00           N  
+ATOM   4707  CZ  ARG A 699      23.325 -21.064  16.305  1.00 88.20           C  
+ATOM   4708  NH1 ARG A 699      23.073 -22.365  16.078  1.00 87.43           N  
+ATOM   4709  NH2 ARG A 699      22.520 -20.128  15.746  1.00 88.41           N  
+ATOM   4710  N   TYR A 700      30.075 -22.773  16.020  1.00 77.71           N  
+ATOM   4711  CA  TYR A 700      30.767 -22.992  14.756  1.00 78.54           C  
+ATOM   4712  C   TYR A 700      30.429 -24.366  14.190  1.00 76.98           C  
+ATOM   4713  O   TYR A 700      30.154 -25.324  14.934  1.00 75.03           O  
+ATOM   4714  CB  TYR A 700      32.293 -22.907  14.962  1.00 80.20           C  
+ATOM   4715  CG  TYR A 700      33.155 -23.369  13.789  1.00 83.81           C  
+ATOM   4716  CD1 TYR A 700      33.333 -22.564  12.672  1.00 87.66           C  
+ATOM   4717  CD2 TYR A 700      33.781 -24.622  13.794  1.00 83.94           C  
+ATOM   4718  CE1 TYR A 700      34.140 -22.980  11.588  1.00 91.87           C  
+ATOM   4719  CE2 TYR A 700      34.586 -25.050  12.707  1.00 89.64           C  
+ATOM   4720  CZ  TYR A 700      34.761 -24.224  11.603  1.00 91.99           C  
+ATOM   4721  OH  TYR A 700      35.548 -24.625  10.526  1.00 93.48           O  
+ATOM   4722  N   VAL A 701      30.517 -24.454  12.858  1.00 79.68           N  
+ATOM   4723  CA  VAL A 701      30.209 -25.665  12.104  1.00 80.74           C  
+ATOM   4724  C   VAL A 701      31.144 -25.829  10.913  1.00 81.41           C  
+ATOM   4725  O   VAL A 701      31.115 -25.023   9.975  1.00 83.15           O  
+ATOM   4726  CB  VAL A 701      28.764 -25.637  11.600  1.00 80.14           C  
+ATOM   4727  CG1 VAL A 701      28.591 -24.419  10.734  1.00 85.12           C  
+ATOM   4728  CG2 VAL A 701      28.482 -26.889  10.805  1.00 77.41           C  
+ATOM   4729  N   GLY A 702      31.924 -26.912  10.908  1.00 84.56           N  
+ATOM   4730  CA  GLY A 702      32.891 -27.158   9.855  1.00 85.89           C  
+ATOM   4731  C   GLY A 702      32.225 -27.231   8.505  1.00 86.36           C  
+ATOM   4732  O   GLY A 702      31.000 -27.141   8.411  1.00 87.07           O  
+ATOM   4733  N   GLU A 703      33.005 -27.396   7.451  1.00 95.66           N  
+ATOM   4734  CA  GLU A 703      32.422 -27.439   6.121  1.00 94.91           C  
+ATOM   4735  C   GLU A 703      31.616 -28.718   5.918  1.00 93.50           C  
+ATOM   4736  O   GLU A 703      32.101 -29.827   6.168  1.00 91.07           O  
+ATOM   4737  CB  GLU A 703      33.515 -27.331   5.071  1.00 94.15           C  
+ATOM   4738  CG  GLU A 703      34.719 -28.200   5.344  1.00 98.34           C  
+ATOM   4739  CD  GLU A 703      35.542 -28.425   4.095  1.00106.53           C  
+ATOM   4740  OE1 GLU A 703      35.699 -27.470   3.298  1.00103.33           O  
+ATOM   4741  OE2 GLU A 703      36.032 -29.558   3.912  1.00111.17           O  
+ATOM   4742  N   THR A 704      30.377 -28.553   5.465  1.00 96.14           N  
+ATOM   4743  CA  THR A 704      29.527 -29.654   5.041  1.00 94.10           C  
+ATOM   4744  C   THR A 704      29.538 -29.754   3.523  1.00 93.69           C  
+ATOM   4745  O   THR A 704      29.725 -28.763   2.817  1.00 95.33           O  
+ATOM   4746  CB  THR A 704      28.080 -29.471   5.517  1.00 90.94           C  
+ATOM   4747  OG1 THR A 704      27.302 -30.593   5.084  1.00 92.54           O  
+ATOM   4748  CG2 THR A 704      27.464 -28.207   4.913  1.00 90.75           C  
+ATOM   4749  N   TRP A 705      29.340 -30.963   3.023  1.00 94.22           N  
+ATOM   4750  CA  TRP A 705      29.134 -31.139   1.597  1.00 93.21           C  
+ATOM   4751  C   TRP A 705      27.711 -30.723   1.232  1.00 92.94           C  
+ATOM   4752  O   TRP A 705      26.784 -30.763   2.059  1.00 90.99           O  
+ATOM   4753  CB  TRP A 705      29.368 -32.592   1.195  1.00 94.23           C  
+ATOM   4754  CG  TRP A 705      30.798 -33.032   1.190  1.00 94.26           C  
+ATOM   4755  CD1 TRP A 705      31.405 -33.824   2.120  1.00 96.29           C  
+ATOM   4756  CD2 TRP A 705      31.779 -32.773   0.186  1.00 94.12           C  
+ATOM   4757  NE1 TRP A 705      32.708 -34.046   1.774  1.00 94.89           N  
+ATOM   4758  CE2 TRP A 705      32.966 -33.415   0.589  1.00 95.14           C  
+ATOM   4759  CE3 TRP A 705      31.774 -32.051  -1.009  1.00 98.19           C  
+ATOM   4760  CZ2 TRP A 705      34.139 -33.352  -0.154  1.00 98.24           C  
+ATOM   4761  CZ3 TRP A 705      32.941 -31.991  -1.752  1.00 99.31           C  
+ATOM   4762  CH2 TRP A 705      34.108 -32.638  -1.320  1.00101.53           C  
+ATOM   4763  N   ALA A 706      27.548 -30.307  -0.019  1.00 88.50           N  
+ATOM   4764  CA  ALA A 706      26.254 -29.920  -0.553  1.00 91.30           C  
+ATOM   4765  C   ALA A 706      25.638 -30.996  -1.445  1.00 87.70           C  
+ATOM   4766  O   ALA A 706      24.598 -30.742  -2.062  1.00 84.27           O  
+ATOM   4767  CB  ALA A 706      26.377 -28.597  -1.322  1.00 85.80           C  
+ATOM   4768  N   ASP A 707      26.246 -32.183  -1.536  1.00 87.30           N  
+ATOM   4769  CA  ASP A 707      25.638 -33.288  -2.280  1.00 86.49           C  
+ATOM   4770  C   ASP A 707      26.330 -34.610  -1.957  1.00 92.23           C  
+ATOM   4771  O   ASP A 707      27.484 -34.633  -1.516  1.00 89.09           O  
+ATOM   4772  CB  ASP A 707      25.704 -33.070  -3.783  1.00 90.39           C  
+ATOM   4773  CG  ASP A 707      27.131 -33.054  -4.286  1.00 99.79           C  
+ATOM   4774  OD1 ASP A 707      28.015 -33.198  -3.410  1.00101.63           O  
+ATOM   4775  OD2 ASP A 707      27.370 -32.957  -5.529  1.00 90.14           O  
+ATOM   4776  N   LYS A 708      25.630 -35.717  -2.266  1.00 96.61           N  
+ATOM   4777  CA  LYS A 708      26.210 -37.056  -2.124  1.00 93.25           C  
+ATOM   4778  C   LYS A 708      27.413 -37.265  -3.032  1.00 90.78           C  
+ATOM   4779  O   LYS A 708      28.345 -37.991  -2.673  1.00 90.98           O  
+ATOM   4780  CB  LYS A 708      25.172 -38.141  -2.420  1.00 89.44           C  
+ATOM   4781  CG  LYS A 708      24.099 -38.290  -1.382  1.00 92.65           C  
+ATOM   4782  CD  LYS A 708      23.548 -39.724  -1.376  1.00 90.95           C  
+ATOM   4783  CE  LYS A 708      22.494 -39.913  -0.278  1.00 87.16           C  
+ATOM   4784  NZ  LYS A 708      21.113 -39.684  -0.776  1.00 91.95           N  
+ATOM   4785  N   GLU A 709      27.395 -36.672  -4.216  1.00 90.23           N  
+ATOM   4786  CA  GLU A 709      28.512 -36.792  -5.132  1.00 94.21           C  
+ATOM   4787  C   GLU A 709      29.748 -36.041  -4.649  1.00 94.20           C  
+ATOM   4788  O   GLU A 709      30.831 -36.244  -5.200  1.00 98.22           O  
+ATOM   4789  CB  GLU A 709      28.084 -36.275  -6.512  1.00 97.63           C  
+ATOM   4790  CG  GLU A 709      27.075 -37.161  -7.254  1.00 92.06           C  
+ATOM   4791  CD  GLU A 709      25.759 -37.308  -6.516  1.00 97.08           C  
+ATOM   4792  OE1 GLU A 709      25.077 -36.284  -6.282  1.00 98.32           O  
+ATOM   4793  OE2 GLU A 709      25.408 -38.453  -6.163  1.00102.32           O  
+ATOM   4794  N   ASN A 710      29.619 -35.185  -3.637  1.00 98.02           N  
+ATOM   4795  CA  ASN A 710      30.735 -34.373  -3.144  1.00 96.66           C  
+ATOM   4796  C   ASN A 710      31.295 -33.458  -4.237  1.00 96.31           C  
+ATOM   4797  O   ASN A 710      32.494 -33.441  -4.513  1.00 98.73           O  
+ATOM   4798  CB  ASN A 710      31.836 -35.258  -2.549  1.00 96.09           C  
+ATOM   4799  CG  ASN A 710      31.328 -36.170  -1.424  1.00 94.31           C  
+ATOM   4800  OD1 ASN A 710      31.512 -37.385  -1.465  1.00 92.36           O  
+ATOM   4801  ND2 ASN A 710      30.702 -35.580  -0.413  1.00 90.18           N  
+ATOM   4802  N   THR A 711      30.407 -32.682  -4.861  1.00 96.82           N  
+ATOM   4803  CA  THR A 711      30.840 -31.724  -5.871  1.00 97.42           C  
+ATOM   4804  C   THR A 711      31.321 -30.408  -5.268  1.00 97.07           C  
+ATOM   4805  O   THR A 711      32.144 -29.728  -5.889  1.00 99.27           O  
+ATOM   4806  CB  THR A 711      29.712 -31.454  -6.865  1.00 99.60           C  
+ATOM   4807  OG1 THR A 711      28.521 -31.092  -6.151  1.00112.88           O  
+ATOM   4808  CG2 THR A 711      29.439 -32.686  -7.687  1.00 95.23           C  
+ATOM   4809  N   LEU A 712      30.840 -30.017  -4.086  1.00 96.55           N  
+ATOM   4810  CA  LEU A 712      31.321 -28.759  -3.519  1.00 99.16           C  
+ATOM   4811  C   LEU A 712      30.967 -28.684  -2.044  1.00 92.87           C  
+ATOM   4812  O   LEU A 712      29.999 -29.301  -1.588  1.00 97.28           O  
+ATOM   4813  CB  LEU A 712      30.753 -27.534  -4.263  1.00 98.73           C  
+ATOM   4814  CG  LEU A 712      29.283 -27.149  -4.081  1.00 98.71           C  
+ATOM   4815  CD1 LEU A 712      28.991 -25.739  -4.575  1.00 94.84           C  
+ATOM   4816  CD2 LEU A 712      28.407 -28.145  -4.800  1.00101.31           C  
+ATOM   4817  N   ARG A 713      31.753 -27.908  -1.312  1.00 90.66           N  
+ATOM   4818  CA  ARG A 713      31.544 -27.765   0.114  1.00 94.89           C  
+ATOM   4819  C   ARG A 713      30.644 -26.576   0.401  1.00 93.99           C  
+ATOM   4820  O   ARG A 713      30.620 -25.599  -0.347  1.00 94.49           O  
+ATOM   4821  CB  ARG A 713      32.878 -27.598   0.822  1.00 96.10           C  
+ATOM   4822  CG  ARG A 713      33.849 -28.692   0.480  1.00 97.00           C  
+ATOM   4823  CD  ARG A 713      33.526 -29.890   1.332  1.00101.23           C  
+ATOM   4824  NE  ARG A 713      34.671 -30.756   1.553  1.00102.65           N  
+ATOM   4825  CZ  ARG A 713      34.755 -31.607   2.569  1.00105.43           C  
+ATOM   4826  NH1 ARG A 713      33.765 -31.690   3.461  1.00 99.21           N  
+ATOM   4827  NH2 ARG A 713      35.831 -32.366   2.699  1.00110.11           N  
+ATOM   4828  N   VAL A 714      29.878 -26.677   1.478  1.00 92.68           N  
+ATOM   4829  CA  VAL A 714      29.155 -25.506   1.955  1.00 93.40           C  
+ATOM   4830  C   VAL A 714      30.054 -24.815   2.979  1.00 97.81           C  
+ATOM   4831  O   VAL A 714      30.589 -25.470   3.886  1.00 95.91           O  
+ATOM   4832  CB  VAL A 714      27.777 -25.881   2.515  1.00 91.18           C  
+ATOM   4833  CG1 VAL A 714      27.065 -24.633   3.020  1.00 90.28           C  
+ATOM   4834  CG2 VAL A 714      26.950 -26.591   1.437  1.00 90.34           C  
+ATOM   4835  N   PRO A 715      30.273 -23.508   2.850  1.00 97.22           N  
+ATOM   4836  CA  PRO A 715      31.244 -22.817   3.708  1.00 92.16           C  
+ATOM   4837  C   PRO A 715      30.871 -22.911   5.178  1.00 94.78           C  
+ATOM   4838  O   PRO A 715      29.700 -23.027   5.544  1.00 98.10           O  
+ATOM   4839  CB  PRO A 715      31.167 -21.366   3.224  1.00 92.15           C  
+ATOM   4840  CG  PRO A 715      29.809 -21.259   2.575  1.00 94.64           C  
+ATOM   4841  CD  PRO A 715      29.597 -22.587   1.924  1.00 97.34           C  
+ATOM   4842  N   ASP A 716      31.892 -22.840   6.030  1.00 94.54           N  
+ATOM   4843  CA  ASP A 716      31.693 -22.923   7.472  1.00 92.77           C  
+ATOM   4844  C   ASP A 716      31.243 -21.578   8.026  1.00 92.57           C  
+ATOM   4845  O   ASP A 716      31.715 -20.521   7.611  1.00100.24           O  
+ATOM   4846  CB  ASP A 716      32.977 -23.369   8.174  1.00 92.78           C  
+ATOM   4847  CG  ASP A 716      34.153 -22.418   7.905  1.00104.23           C  
+ATOM   4848  OD1 ASP A 716      34.355 -21.468   8.701  1.00106.26           O  
+ATOM   4849  OD2 ASP A 716      34.862 -22.604   6.886  1.00104.01           O  
+ATOM   4850  N   TYR A 717      30.315 -21.626   8.959  1.00 91.34           N  
+ATOM   4851  CA  TYR A 717      29.745 -20.437   9.565  1.00 93.36           C  
+ATOM   4852  C   TYR A 717      29.895 -20.429  11.074  1.00 91.49           C  
+ATOM   4853  O   TYR A 717      29.864 -21.465  11.733  1.00 90.46           O  
+ATOM   4854  CB  TYR A 717      28.304 -20.246   9.069  1.00 94.40           C  
+ATOM   4855  CG  TYR A 717      27.463 -21.510   9.000  1.00 86.16           C  
+ATOM   4856  CD1 TYR A 717      27.538 -22.283   7.845  1.00 88.19           C  
+ATOM   4857  CD2 TYR A 717      26.542 -21.883   9.964  1.00 87.16           C  
+ATOM   4858  CE1 TYR A 717      26.796 -23.411   7.671  1.00 86.23           C  
+ATOM   4859  CE2 TYR A 717      25.767 -23.039   9.788  1.00 87.17           C  
+ATOM   4860  CZ  TYR A 717      25.909 -23.795   8.626  1.00 86.87           C  
+ATOM   4861  OH  TYR A 717      25.179 -24.944   8.382  1.00 88.77           O  
+ATOM   4862  N   THR A 718      30.125 -19.224  11.583  1.00 90.62           N  
+ATOM   4863  CA  THR A 718      30.311 -18.959  12.998  1.00 85.07           C  
+ATOM   4864  C   THR A 718      29.314 -17.878  13.372  1.00 84.88           C  
+ATOM   4865  O   THR A 718      29.398 -16.757  12.859  1.00 88.16           O  
+ATOM   4866  CB  THR A 718      31.735 -18.484  13.287  1.00 88.18           C  
+ATOM   4867  OG1 THR A 718      32.670 -19.449  12.790  1.00 89.90           O  
+ATOM   4868  CG2 THR A 718      31.941 -18.309  14.777  1.00 88.29           C  
+ATOM   4869  N   LEU A 719      28.330 -18.213  14.185  1.00 87.04           N  
+ATOM   4870  CA  LEU A 719      27.316 -17.199  14.534  1.00 87.09           C  
+ATOM   4871  C   LEU A 719      27.562 -16.673  15.932  1.00 87.77           C  
+ATOM   4872  O   LEU A 719      28.351 -17.258  16.641  1.00 86.12           O  
+ATOM   4873  CB  LEU A 719      25.942 -17.845  14.474  1.00 87.58           C  
+ATOM   4874  CG  LEU A 719      25.493 -18.239  13.082  1.00 91.40           C  
+ATOM   4875  CD1 LEU A 719      26.368 -19.340  12.533  1.00 91.31           C  
+ATOM   4876  CD2 LEU A 719      24.051 -18.686  13.131  1.00 91.82           C  
+ATOM   4877  N   VAL A 720      26.877 -15.606  16.295  1.00 87.42           N  
+ATOM   4878  CA  VAL A 720      27.121 -15.050  17.645  1.00 90.13           C  
+ATOM   4879  C   VAL A 720      25.780 -14.840  18.314  1.00 92.83           C  
+ATOM   4880  O   VAL A 720      24.907 -14.339  17.658  1.00 98.95           O  
+ATOM   4881  CB  VAL A 720      27.887 -13.729  17.520  1.00 91.92           C  
+ATOM   4882  CG1 VAL A 720      27.771 -12.879  18.770  1.00 89.87           C  
+ATOM   4883  CG2 VAL A 720      29.336 -13.991  17.172  1.00 95.24           C  
+ATOM   4884  N   ASP A 721      25.644 -15.186  19.581  1.00 88.24           N  
+ATOM   4885  CA  ASP A 721      24.321 -14.964  20.197  1.00 90.66           C  
+ATOM   4886  C   ASP A 721      24.506 -13.996  21.347  1.00 91.10           C  
+ATOM   4887  O   ASP A 721      25.407 -14.206  22.126  1.00 90.72           O  
+ATOM   4888  CB  ASP A 721      23.720 -16.265  20.720  1.00 89.63           C  
+ATOM   4889  CG  ASP A 721      23.723 -17.402  19.728  1.00 92.56           C  
+ATOM   4890  OD1 ASP A 721      23.423 -17.158  18.564  1.00 93.67           O  
+ATOM   4891  OD2 ASP A 721      24.033 -18.513  20.143  1.00 89.52           O  
+ATOM   4892  N   ALA A 722      23.618 -13.027  21.465  1.00 89.74           N  
+ATOM   4893  CA  ALA A 722      23.756 -12.054  22.536  1.00 91.43           C  
+ATOM   4894  C   ALA A 722      22.452 -11.934  23.283  1.00 94.35           C  
+ATOM   4895  O   ALA A 722      21.381 -12.233  22.757  1.00 95.44           O  
+ATOM   4896  CB  ALA A 722      24.129 -10.689  22.018  1.00 92.44           C  
+ATOM   4897  N   ARG A 723      22.557 -11.570  24.542  1.00 96.00           N  
+ATOM   4898  CA  ARG A 723      21.347 -11.555  25.324  1.00 96.03           C  
+ATOM   4899  C   ARG A 723      21.530 -10.734  26.572  1.00 99.83           C  
+ATOM   4900  O   ARG A 723      22.596 -10.790  27.178  1.00101.58           O  
+ATOM   4901  CB  ARG A 723      20.885 -12.956  25.636  1.00 95.27           C  
+ATOM   4902  CG  ARG A 723      19.653 -12.753  26.433  1.00 98.83           C  
+ATOM   4903  CD  ARG A 723      20.153 -13.070  27.971  1.00 93.30           C  
+ATOM   4904  NE  ARG A 723      19.125 -12.983  28.949  1.00 95.52           N  
+ATOM   4905  CZ  ARG A 723      19.242 -13.201  30.260  1.00101.95           C  
+ATOM   4906  NH1 ARG A 723      20.363 -13.547  30.859  1.00103.00           N  
+ATOM   4907  NH2 ARG A 723      18.188 -12.941  31.031  1.00106.12           N  
+ATOM   4908  N   ILE A 724      20.524  -9.891  26.853  1.00 99.74           N  
+ATOM   4909  CA  ILE A 724      20.525  -8.904  27.934  1.00 96.62           C  
+ATOM   4910  C   ILE A 724      19.198  -9.004  28.641  1.00 97.78           C  
+ATOM   4911  O   ILE A 724      18.159  -8.839  27.994  1.00 96.90           O  
+ATOM   4912  CB  ILE A 724      20.672  -7.457  27.427  1.00 97.57           C  
+ATOM   4913  CG1 ILE A 724      21.963  -7.297  26.629  1.00101.08           C  
+ATOM   4914  CG2 ILE A 724      20.657  -6.421  28.595  1.00 99.64           C  
+ATOM   4915  CD1 ILE A 724      23.178  -7.572  27.420  1.00102.59           C  
+ATOM   4916  N   GLY A 725      19.224  -9.194  29.962  1.00 99.21           N  
+ATOM   4917  CA  GLY A 725      18.009  -9.317  30.740  1.00101.86           C  
+ATOM   4918  C   GLY A 725      18.070  -8.461  31.966  1.00105.56           C  
+ATOM   4919  O   GLY A 725      19.138  -8.050  32.451  1.00103.74           O  
+ATOM   4920  N   TYR A 726      16.886  -8.170  32.494  1.00106.26           N  
+ATOM   4921  CA  TYR A 726      16.742  -7.462  33.744  1.00104.91           C  
+ATOM   4922  C   TYR A 726      15.482  -7.889  34.476  1.00109.81           C  
+ATOM   4923  O   TYR A 726      14.439  -8.099  33.856  1.00110.11           O  
+ATOM   4924  CB  TYR A 726      16.668  -5.967  33.522  1.00108.38           C  
+ATOM   4925  CG  TYR A 726      17.013  -5.219  34.776  1.00111.78           C  
+ATOM   4926  CD1 TYR A 726      16.117  -4.334  35.368  1.00112.33           C  
+ATOM   4927  CD2 TYR A 726      18.254  -5.392  35.367  1.00113.36           C  
+ATOM   4928  CE1 TYR A 726      16.457  -3.651  36.525  1.00116.76           C  
+ATOM   4929  CE2 TYR A 726      18.600  -4.719  36.515  1.00115.73           C  
+ATOM   4930  CZ  TYR A 726      17.704  -3.848  37.094  1.00117.91           C  
+ATOM   4931  OH  TYR A 726      18.067  -3.177  38.241  1.00122.43           O  
+ATOM   4932  N   ASP A 727      15.563  -7.946  35.799  1.00111.27           N  
+ATOM   4933  CA  ASP A 727      14.400  -8.157  36.651  1.00113.27           C  
+ATOM   4934  C   ASP A 727      13.905  -6.807  37.150  1.00118.56           C  
+ATOM   4935  O   ASP A 727      14.673  -6.058  37.760  1.00120.09           O  
+ATOM   4936  CB  ASP A 727      14.754  -9.050  37.835  1.00113.59           C  
+ATOM   4937  CG  ASP A 727      13.534  -9.450  38.653  1.00118.44           C  
+ATOM   4938  OD1 ASP A 727      12.544  -9.910  38.043  1.00120.81           O  
+ATOM   4939  OD2 ASP A 727      13.577  -9.322  39.900  1.00117.36           O  
+ATOM   4940  N   LEU A 728      12.637  -6.484  36.895  1.00118.85           N  
+ATOM   4941  CA  LEU A 728      12.140  -5.255  37.500  1.00117.77           C  
+ATOM   4942  C   LEU A 728      11.728  -5.460  38.947  1.00124.14           C  
+ATOM   4943  O   LEU A 728      11.430  -4.478  39.641  1.00125.63           O  
+ATOM   4944  CB  LEU A 728      10.958  -4.688  36.734  1.00114.56           C  
+ATOM   4945  CG  LEU A 728      11.386  -4.439  35.300  1.00113.98           C  
+ATOM   4946  CD1 LEU A 728      10.262  -3.759  34.527  1.00113.34           C  
+ATOM   4947  CD2 LEU A 728      12.744  -3.741  35.207  1.00113.20           C  
+ATOM   4948  N   GLY A 729      11.698  -6.710  39.414  1.00128.01           N  
+ATOM   4949  CA  GLY A 729      11.419  -6.941  40.815  1.00127.36           C  
+ATOM   4950  C   GLY A 729      12.429  -6.263  41.710  1.00126.48           C  
+ATOM   4951  O   GLY A 729      12.106  -5.880  42.836  1.00123.34           O  
+ATOM   4952  N   LYS A 730      13.652  -6.077  41.211  1.00126.18           N  
+ATOM   4953  CA  LYS A 730      14.698  -5.416  41.974  1.00125.63           C  
+ATOM   4954  C   LYS A 730      14.442  -3.927  42.156  1.00126.22           C  
+ATOM   4955  O   LYS A 730      15.147  -3.292  42.947  1.00126.35           O  
+ATOM   4956  CB  LYS A 730      16.055  -5.627  41.304  1.00123.40           C  
+ATOM   4957  CG  LYS A 730      16.380  -7.083  40.996  1.00123.05           C  
+ATOM   4958  CD  LYS A 730      16.310  -7.952  42.245  1.00121.18           C  
+ATOM   4959  CE  LYS A 730      16.312  -9.447  41.904  1.00127.61           C  
+ATOM   4960  NZ  LYS A 730      14.951 -10.033  41.668  1.00124.11           N  
+ATOM   4961  N   LEU A 731      13.451  -3.355  41.468  1.00124.15           N  
+ATOM   4962  CA  LEU A 731      13.211  -1.923  41.527  1.00122.03           C  
+ATOM   4963  C   LEU A 731      11.910  -1.593  42.233  1.00128.05           C  
+ATOM   4964  O   LEU A 731      11.657  -0.417  42.521  1.00135.04           O  
+ATOM   4965  CB  LEU A 731      13.158  -1.340  40.114  1.00117.00           C  
+ATOM   4966  CG  LEU A 731      14.520  -1.490  39.456  1.00114.65           C  
+ATOM   4967  CD1 LEU A 731      14.685  -2.954  38.978  1.00120.28           C  
+ATOM   4968  CD2 LEU A 731      14.773  -0.504  38.351  1.00117.11           C  
+ATOM   4969  N   GLY A 732      11.087  -2.603  42.505  1.00130.92           N  
+ATOM   4970  CA  GLY A 732       9.772  -2.459  43.085  1.00131.68           C  
+ATOM   4971  C   GLY A 732       8.716  -3.330  42.424  1.00131.39           C  
+ATOM   4972  O   GLY A 732       7.833  -3.854  43.111  1.00131.43           O  
+ATOM   4973  N   LEU A 733       8.803  -3.543  41.108  1.00127.55           N  
+ATOM   4974  CA  LEU A 733       7.784  -4.326  40.403  1.00123.72           C  
+ATOM   4975  C   LEU A 733       8.223  -5.786  40.329  1.00121.58           C  
+ATOM   4976  O   LEU A 733       8.688  -6.283  39.301  1.00120.43           O  
+ATOM   4977  CB  LEU A 733       7.517  -3.742  39.023  1.00122.90           C  
+ATOM   4978  CG  LEU A 733       6.681  -2.461  39.053  1.00124.56           C  
+ATOM   4979  CD1 LEU A 733       6.197  -2.103  37.661  1.00121.36           C  
+ATOM   4980  CD2 LEU A 733       5.507  -2.597  40.014  1.00125.83           C  
+ATOM   4981  N   LYS A 734       8.045  -6.492  41.444  1.00120.33           N  
+ATOM   4982  CA  LYS A 734       8.460  -7.886  41.502  1.00122.70           C  
+ATOM   4983  C   LYS A 734       7.538  -8.764  40.643  1.00119.66           C  
+ATOM   4984  O   LYS A 734       6.440  -8.364  40.241  1.00120.78           O  
+ATOM   4985  CB  LYS A 734       8.493  -8.373  42.953  1.00122.02           C  
+ATOM   4986  CG  LYS A 734       8.844  -9.860  43.124  1.00119.85           C  
+ATOM   4987  CD  LYS A 734      10.154 -10.238  42.437  1.00119.15           C  
+ATOM   4988  CE  LYS A 734      10.316 -11.746  42.345  1.00119.91           C  
+ATOM   4989  NZ  LYS A 734      11.547 -12.101  41.591  1.00122.40           N  
+ATOM   4990  N   GLY A 735       8.010  -9.981  40.353  1.00118.89           N  
+ATOM   4991  CA  GLY A 735       7.299 -10.915  39.498  1.00115.60           C  
+ATOM   4992  C   GLY A 735       7.249 -10.468  38.052  1.00113.27           C  
+ATOM   4993  O   GLY A 735       6.430 -10.960  37.270  1.00112.74           O  
+ATOM   4994  N   LEU A 736       8.125  -9.527  37.693  1.00113.74           N  
+ATOM   4995  CA  LEU A 736       8.104  -8.885  36.390  1.00108.13           C  
+ATOM   4996  C   LEU A 736       9.549  -8.704  35.934  1.00108.69           C  
+ATOM   4997  O   LEU A 736      10.334  -8.047  36.627  1.00112.92           O  
+ATOM   4998  CB  LEU A 736       7.397  -7.539  36.518  1.00108.53           C  
+ATOM   4999  CG  LEU A 736       6.931  -6.739  35.323  1.00109.92           C  
+ATOM   5000  CD1 LEU A 736       5.763  -7.538  34.675  1.00108.99           C  
+ATOM   5001  CD2 LEU A 736       6.557  -5.315  35.750  1.00113.35           C  
+ATOM   5002  N   ASP A 737       9.912  -9.260  34.774  1.00111.14           N  
+ATOM   5003  CA  ASP A 737      11.216  -8.908  34.210  1.00110.67           C  
+ATOM   5004  C   ASP A 737      11.086  -8.659  32.721  1.00107.81           C  
+ATOM   5005  O   ASP A 737      10.025  -8.840  32.108  1.00106.05           O  
+ATOM   5006  CB  ASP A 737      12.329  -9.967  34.360  1.00110.09           C  
+ATOM   5007  CG  ASP A 737      12.151 -11.162  33.425  1.00109.09           C  
+ATOM   5008  OD1 ASP A 737      11.139 -11.225  32.701  1.00110.15           O  
+ATOM   5009  OD2 ASP A 737      13.059 -12.001  33.362  1.00107.73           O  
+ATOM   5010  N   VAL A 738      12.208  -8.281  32.141  1.00106.58           N  
+ATOM   5011  CA  VAL A 738      12.280  -8.109  30.710  1.00103.73           C  
+ATOM   5012  C   VAL A 738      13.613  -8.624  30.200  1.00103.10           C  
+ATOM   5013  O   VAL A 738      14.629  -8.575  30.900  1.00104.11           O  
+ATOM   5014  CB  VAL A 738      12.084  -6.645  30.347  1.00102.46           C  
+ATOM   5015  CG1 VAL A 738      12.514  -6.429  28.924  1.00104.00           C  
+ATOM   5016  CG2 VAL A 738      10.646  -6.299  30.592  1.00103.41           C  
+ATOM   5017  N   SER A 739      13.601  -9.113  28.972  1.00103.24           N  
+ATOM   5018  CA  SER A 739      14.780  -9.657  28.331  1.00104.41           C  
+ATOM   5019  C   SER A 739      14.906  -9.104  26.918  1.00102.33           C  
+ATOM   5020  O   SER A 739      13.946  -8.591  26.328  1.00100.71           O  
+ATOM   5021  CB  SER A 739      14.717 -11.180  28.313  1.00102.60           C  
+ATOM   5022  OG  SER A 739      13.426 -11.603  27.899  1.00101.37           O  
+ATOM   5023  N   LEU A 740      16.117  -9.209  26.382  1.00 99.29           N  
+ATOM   5024  CA  LEU A 740      16.398  -8.701  25.051  1.00 94.75           C  
+ATOM   5025  C   LEU A 740      17.475  -9.551  24.403  1.00 96.25           C  
+ATOM   5026  O   LEU A 740      18.634  -9.504  24.829  1.00 97.92           O  
+ATOM   5027  CB  LEU A 740      16.841  -7.257  25.134  1.00 92.30           C  
+ATOM   5028  CG  LEU A 740      16.725  -6.710  23.736  1.00 96.82           C  
+ATOM   5029  CD1 LEU A 740      15.304  -6.986  23.270  1.00100.61           C  
+ATOM   5030  CD2 LEU A 740      17.035  -5.232  23.760  1.00 98.13           C  
+ATOM   5031  N   ASN A 741      17.107 -10.286  23.354  1.00 94.04           N  
+ATOM   5032  CA  ASN A 741      17.993 -11.271  22.745  1.00 96.02           C  
+ATOM   5033  C   ASN A 741      18.287 -10.881  21.307  1.00 93.17           C  
+ATOM   5034  O   ASN A 741      17.470 -10.241  20.642  1.00 94.77           O  
+ATOM   5035  CB  ASN A 741      17.385 -12.695  22.745  1.00 92.49           C  
+ATOM   5036  CG  ASN A 741      16.855 -13.122  24.104  1.00 91.44           C  
+ATOM   5037  OD1 ASN A 741      17.528 -13.837  24.858  1.00 88.79           O  
+ATOM   5038  ND2 ASN A 741      15.629 -12.706  24.413  1.00 92.45           N  
+ATOM   5039  N   ALA A 742      19.441 -11.324  20.852  1.00 93.76           N  
+ATOM   5040  CA  ALA A 742      19.864 -11.125  19.463  1.00 94.27           C  
+ATOM   5041  C   ALA A 742      20.515 -12.429  19.037  1.00 96.53           C  
+ATOM   5042  O   ALA A 742      21.469 -12.833  19.681  1.00 97.30           O  
+ATOM   5043  CB  ALA A 742      20.836  -9.988  19.394  1.00 91.94           C  
+ATOM   5044  N   ASN A 743      19.970 -13.080  18.023  1.00 93.54           N  
+ATOM   5045  CA  ASN A 743      20.556 -14.360  17.578  1.00 95.18           C  
+ATOM   5046  C   ASN A 743      21.247 -14.064  16.263  1.00 97.12           C  
+ATOM   5047  O   ASN A 743      20.653 -13.360  15.488  1.00 99.82           O  
+ATOM   5048  CB  ASN A 743      19.474 -15.413  17.378  1.00 96.64           C  
+ATOM   5049  CG  ASN A 743      19.431 -16.452  18.471  1.00 98.49           C  
+ATOM   5050  OD1 ASN A 743      20.386 -17.190  18.653  1.00101.90           O  
+ATOM   5051  ND2 ASN A 743      18.316 -16.547  19.172  1.00 95.08           N  
+ATOM   5052  N   ASN A 744      22.432 -14.616  16.042  1.00101.65           N  
+ATOM   5053  CA  ASN A 744      23.201 -14.331  14.805  1.00104.25           C  
+ATOM   5054  C   ASN A 744      23.362 -12.820  14.682  1.00105.97           C  
+ATOM   5055  O   ASN A 744      22.925 -12.255  13.705  1.00107.61           O  
+ATOM   5056  CB  ASN A 744      22.618 -15.037  13.595  1.00107.96           C  
+ATOM   5057  CG  ASN A 744      23.181 -14.535  12.298  1.00102.44           C  
+ATOM   5058  OD1 ASN A 744      22.547 -13.725  11.654  1.00104.87           O  
+ATOM   5059  ND2 ASN A 744      24.340 -15.018  11.909  1.00100.42           N  
+ATOM   5060  N   LEU A 745      24.024 -12.239  15.677  1.00102.81           N  
+ATOM   5061  CA  LEU A 745      24.253 -10.792  15.871  1.00100.47           C  
+ATOM   5062  C   LEU A 745      25.047 -10.157  14.736  1.00107.44           C  
+ATOM   5063  O   LEU A 745      24.956  -8.954  14.589  1.00109.10           O  
+ATOM   5064  CB  LEU A 745      25.016 -10.610  17.174  1.00 99.67           C  
+ATOM   5065  CG  LEU A 745      24.878  -9.214  17.739  1.00100.86           C  
+ATOM   5066  CD1 LEU A 745      23.446  -8.779  17.589  1.00108.62           C  
+ATOM   5067  CD2 LEU A 745      25.279  -9.192  19.191  1.00 96.75           C  
+ATOM   5068  N   LEU A 746      25.887 -10.900  14.024  1.00107.82           N  
+ATOM   5069  CA  LEU A 746      26.639 -10.263  12.913  1.00106.83           C  
+ATOM   5070  C   LEU A 746      25.863 -10.382  11.601  1.00113.40           C  
+ATOM   5071  O   LEU A 746      26.434 -10.090  10.570  1.00119.85           O  
+ATOM   5072  CB  LEU A 746      28.043 -10.854  12.824  1.00104.21           C  
+ATOM   5073  CG  LEU A 746      29.035 -10.236  13.803  1.00101.24           C  
+ATOM   5074  CD1 LEU A 746      28.405  -9.990  15.154  1.00 98.51           C  
+ATOM   5075  CD2 LEU A 746      30.254 -11.105  13.952  1.00103.91           C  
+ATOM   5076  N   ASP A 747      24.655 -10.935  11.643  1.00112.20           N  
+ATOM   5077  CA  ASP A 747      23.729 -10.978  10.490  1.00114.78           C  
+ATOM   5078  C   ASP A 747      24.402 -11.584   9.273  1.00116.76           C  
+ATOM   5079  O   ASP A 747      24.205 -11.068   8.199  1.00122.89           O  
+ATOM   5080  CB  ASP A 747      23.190  -9.591  10.182  1.00121.09           C  
+ATOM   5081  CG  ASP A 747      21.867  -9.641   9.465  1.00118.72           C  
+ATOM   5082  OD1 ASP A 747      20.890  -9.117  10.002  1.00114.36           O  
+ATOM   5083  OD2 ASP A 747      21.836 -10.197   8.386  1.00121.16           O  
+ATOM   5084  N   LYS A 748      25.112 -12.683   9.446  1.00107.47           N  
+ATOM   5085  CA  LYS A 748      25.841 -13.264   8.304  1.00106.39           C  
+ATOM   5086  C   LYS A 748      24.896 -13.861   7.247  1.00105.76           C  
+ATOM   5087  O   LYS A 748      23.798 -14.254   7.603  1.00103.72           O  
+ATOM   5088  CB  LYS A 748      26.846 -14.256   8.878  1.00100.52           C  
+ATOM   5089  CG  LYS A 748      27.585 -15.080   7.854  1.00 97.52           C  
+ATOM   5090  CD  LYS A 748      28.736 -15.791   8.460  1.00 97.86           C  
+ATOM   5091  CE  LYS A 748      29.440 -16.656   7.450  1.00101.39           C  
+ATOM   5092  NZ  LYS A 748      30.852 -16.859   7.833  1.00105.58           N  
+ATOM   5093  N   ASP A 749      25.283 -13.772   5.971  1.00106.42           N  
+ATOM   5094  CA  ASP A 749      24.645 -14.437   4.835  1.00104.42           C  
+ATOM   5095  C   ASP A 749      25.375 -15.737   4.533  1.00102.09           C  
+ATOM   5096  O   ASP A 749      26.598 -15.752   4.346  1.00108.75           O  
+ATOM   5097  CB  ASP A 749      24.672 -13.518   3.618  1.00114.54           C  
+ATOM   5098  CG  ASP A 749      23.456 -12.620   3.560  1.00122.65           C  
+ATOM   5099  OD1 ASP A 749      22.544 -12.891   4.361  1.00120.36           O  
+ATOM   5100  OD2 ASP A 749      23.399 -11.659   2.753  1.00136.32           O  
+ATOM   5101  N   TYR A 750      24.616 -16.813   4.584  1.00 93.97           N  
+ATOM   5102  CA  TYR A 750      25.248 -18.115   4.318  1.00 93.02           C  
+ATOM   5103  C   TYR A 750      24.179 -19.151   4.087  1.00 91.08           C  
+ATOM   5104  O   TYR A 750      23.022 -18.947   4.366  1.00 89.34           O  
+ATOM   5105  CB  TYR A 750      25.977 -18.651   5.552  1.00 95.55           C  
+ATOM   5106  CG  TYR A 750      25.129 -18.751   6.792  1.00 92.42           C  
+ATOM   5107  CD1 TYR A 750      24.809 -19.969   7.357  1.00 86.02           C  
+ATOM   5108  CD2 TYR A 750      24.647 -17.612   7.394  1.00 95.52           C  
+ATOM   5109  CE1 TYR A 750      24.031 -20.047   8.494  1.00 88.83           C  
+ATOM   5110  CE2 TYR A 750      23.867 -17.672   8.530  1.00 92.18           C  
+ATOM   5111  CZ  TYR A 750      23.559 -18.893   9.079  1.00 90.59           C  
+ATOM   5112  OH  TYR A 750      22.782 -18.919  10.191  1.00 88.96           O  
+ATOM   5113  N   VAL A 751      24.627 -20.206   3.461  1.00 87.47           N  
+ATOM   5114  CA  VAL A 751      23.814 -21.397   3.328  1.00 87.77           C  
+ATOM   5115  C   VAL A 751      24.058 -22.271   4.548  1.00 85.08           C  
+ATOM   5116  O   VAL A 751      25.205 -22.471   4.960  1.00 83.61           O  
+ATOM   5117  CB  VAL A 751      24.160 -22.149   2.038  1.00 84.47           C  
+ATOM   5118  CG1 VAL A 751      23.522 -23.531   2.078  1.00 88.88           C  
+ATOM   5119  CG2 VAL A 751      23.706 -21.356   0.835  1.00 87.31           C  
+ATOM   5120  N   ALA A 752      22.983 -22.767   5.150  1.00 83.61           N  
+ATOM   5121  CA  ALA A 752      23.156 -23.769   6.190  1.00 77.63           C  
+ATOM   5122  C   ALA A 752      23.723 -25.048   5.593  1.00 80.78           C  
+ATOM   5123  O   ALA A 752      24.759 -25.557   6.037  1.00 79.97           O  
+ATOM   5124  CB  ALA A 752      21.824 -24.028   6.885  1.00 80.70           C  
+ATOM   5125  N   SER A 753      23.079 -25.554   4.550  1.00 80.19           N  
+ATOM   5126  CA  SER A 753      23.453 -26.817   3.942  1.00 78.31           C  
+ATOM   5127  C   SER A 753      22.692 -26.937   2.636  1.00 79.80           C  
+ATOM   5128  O   SER A 753      22.050 -25.983   2.184  1.00 80.23           O  
+ATOM   5129  CB  SER A 753      23.154 -27.978   4.892  1.00 76.15           C  
+ATOM   5130  OG  SER A 753      21.775 -28.312   4.834  1.00 69.80           O  
+ATOM   5131  N   CYS A 754      22.752 -28.118   2.030  1.00 81.33           N  
+ATOM   5132  CA  CYS A 754      21.974 -28.405   0.833  1.00 80.13           C  
+ATOM   5133  C   CYS A 754      21.578 -29.868   0.811  1.00 82.35           C  
+ATOM   5134  O   CYS A 754      22.423 -30.742   1.029  1.00 81.86           O  
+ATOM   5135  CB  CYS A 754      22.755 -28.075  -0.426  1.00 85.25           C  
+ATOM   5136  SG  CYS A 754      23.452 -26.449  -0.408  1.00 93.97           S  
+ATOM   5137  N   TYR A 755      20.298 -30.132   0.531  1.00 81.31           N  
+ATOM   5138  CA  TYR A 755      19.853 -31.517   0.440  1.00 82.45           C  
+ATOM   5139  C   TYR A 755      20.432 -32.184  -0.796  1.00 81.06           C  
+ATOM   5140  O   TYR A 755      20.655 -33.400  -0.806  1.00 85.02           O  
+ATOM   5141  CB  TYR A 755      18.322 -31.602   0.415  1.00 81.02           C  
+ATOM   5142  CG  TYR A 755      17.774 -32.953   0.856  1.00 84.63           C  
+ATOM   5143  CD1 TYR A 755      17.368 -33.913  -0.077  1.00 88.17           C  
+ATOM   5144  CD2 TYR A 755      17.666 -33.272   2.213  1.00 82.99           C  
+ATOM   5145  CE1 TYR A 755      16.866 -35.161   0.333  1.00 86.21           C  
+ATOM   5146  CE2 TYR A 755      17.170 -34.512   2.631  1.00 89.48           C  
+ATOM   5147  CZ  TYR A 755      16.771 -35.453   1.687  1.00 90.89           C  
+ATOM   5148  OH  TYR A 755      16.279 -36.677   2.115  1.00 94.10           O  
+ATOM   5149  N   SER A 756      20.626 -31.417  -1.855  1.00 80.10           N  
+ATOM   5150  CA  SER A 756      21.143 -31.934  -3.103  1.00 81.27           C  
+ATOM   5151  C   SER A 756      21.808 -30.778  -3.817  1.00 82.43           C  
+ATOM   5152  O   SER A 756      22.032 -29.712  -3.237  1.00 86.95           O  
+ATOM   5153  CB  SER A 756      20.033 -32.516  -3.980  1.00 85.30           C  
+ATOM   5154  OG  SER A 756      19.430 -31.451  -4.699  1.00 85.03           O  
+ATOM   5155  N   LEU A 757      22.060 -30.957  -5.093  1.00 81.43           N  
+ATOM   5156  CA  LEU A 757      22.700 -29.884  -5.824  1.00 89.90           C  
+ATOM   5157  C   LEU A 757      21.705 -28.780  -6.151  1.00 91.78           C  
+ATOM   5158  O   LEU A 757      22.097 -27.625  -6.358  1.00 87.85           O  
+ATOM   5159  CB  LEU A 757      23.304 -30.414  -7.122  1.00 87.34           C  
+ATOM   5160  CG  LEU A 757      24.400 -31.454  -6.870  1.00 89.33           C  
+ATOM   5161  CD1 LEU A 757      23.734 -32.848  -6.652  1.00 85.54           C  
+ATOM   5162  CD2 LEU A 757      25.514 -31.451  -7.905  1.00 90.55           C  
+ATOM   5163  N   ASP A 758      20.427 -29.121  -6.205  1.00 93.57           N  
+ATOM   5164  CA  ASP A 758      19.387 -28.188  -6.589  1.00 91.10           C  
+ATOM   5165  C   ASP A 758      18.768 -27.467  -5.392  1.00 90.57           C  
+ATOM   5166  O   ASP A 758      18.097 -26.443  -5.578  1.00 88.95           O  
+ATOM   5167  CB  ASP A 758      18.304 -28.947  -7.370  1.00 93.08           C  
+ATOM   5168  CG  ASP A 758      18.862 -29.741  -8.565  1.00 93.03           C  
+ATOM   5169  OD1 ASP A 758      19.815 -29.288  -9.233  1.00 89.19           O  
+ATOM   5170  OD2 ASP A 758      18.339 -30.845  -8.830  1.00 96.89           O  
+ATOM   5171  N   PHE A 759      18.992 -27.961  -4.171  1.00 86.75           N  
+ATOM   5172  CA  PHE A 759      18.253 -27.509  -2.993  1.00 84.94           C  
+ATOM   5173  C   PHE A 759      19.213 -27.066  -1.904  1.00 82.94           C  
+ATOM   5174  O   PHE A 759      19.659 -27.861  -1.068  1.00 86.64           O  
+ATOM   5175  CB  PHE A 759      17.324 -28.605  -2.505  1.00 88.19           C  
+ATOM   5176  CG  PHE A 759      16.276 -28.951  -3.500  1.00 89.89           C  
+ATOM   5177  CD1 PHE A 759      15.255 -28.055  -3.773  1.00 88.76           C  
+ATOM   5178  CD2 PHE A 759      16.338 -30.141  -4.210  1.00 89.84           C  
+ATOM   5179  CE1 PHE A 759      14.297 -28.351  -4.712  1.00 88.18           C  
+ATOM   5180  CE2 PHE A 759      15.380 -30.449  -5.156  1.00 85.23           C  
+ATOM   5181  CZ  PHE A 759      14.355 -29.554  -5.402  1.00 87.01           C  
+ATOM   5182  N   CYS A 760      19.486 -25.776  -1.883  1.00 78.69           N  
+ATOM   5183  CA  CYS A 760      20.222 -25.200  -0.783  1.00 79.71           C  
+ATOM   5184  C   CYS A 760      19.298 -24.325   0.045  1.00 79.54           C  
+ATOM   5185  O   CYS A 760      18.225 -23.914  -0.404  1.00 81.84           O  
+ATOM   5186  CB  CYS A 760      21.418 -24.429  -1.309  1.00 86.61           C  
+ATOM   5187  SG  CYS A 760      22.595 -25.585  -2.046  1.00 84.10           S  
+ATOM   5188  N   TYR A 761      19.723 -24.065   1.272  1.00 77.23           N  
+ATOM   5189  CA  TYR A 761      18.861 -23.471   2.272  1.00 78.74           C  
+ATOM   5190  C   TYR A 761      19.575 -22.313   2.941  1.00 81.66           C  
+ATOM   5191  O   TYR A 761      20.803 -22.298   3.063  1.00 80.75           O  
+ATOM   5192  CB  TYR A 761      18.454 -24.510   3.283  1.00 77.02           C  
+ATOM   5193  CG  TYR A 761      17.879 -25.739   2.626  1.00 77.18           C  
+ATOM   5194  CD1 TYR A 761      16.792 -25.652   1.771  1.00 76.66           C  
+ATOM   5195  CD2 TYR A 761      18.450 -26.979   2.823  1.00 79.27           C  
+ATOM   5196  CE1 TYR A 761      16.264 -26.777   1.178  1.00 74.75           C  
+ATOM   5197  CE2 TYR A 761      17.935 -28.106   2.228  1.00 79.71           C  
+ATOM   5198  CZ  TYR A 761      16.846 -28.004   1.408  1.00 76.76           C  
+ATOM   5199  OH  TYR A 761      16.345 -29.145   0.828  1.00 83.49           O  
+ATOM   5200  N   PHE A 762      18.784 -21.337   3.354  1.00 82.78           N  
+ATOM   5201  CA  PHE A 762      19.316 -20.079   3.842  1.00 83.76           C  
+ATOM   5202  C   PHE A 762      19.426 -20.113   5.347  1.00 82.70           C  
+ATOM   5203  O   PHE A 762      18.434 -20.343   6.045  1.00 84.57           O  
+ATOM   5204  CB  PHE A 762      18.414 -18.927   3.428  1.00 90.33           C  
+ATOM   5205  CG  PHE A 762      18.768 -18.345   2.106  1.00 94.15           C  
+ATOM   5206  CD1 PHE A 762      17.830 -18.281   1.091  1.00 93.29           C  
+ATOM   5207  CD2 PHE A 762      20.038 -17.855   1.878  1.00 93.46           C  
+ATOM   5208  CE1 PHE A 762      18.158 -17.747  -0.129  1.00 92.28           C  
+ATOM   5209  CE2 PHE A 762      20.369 -17.314   0.667  1.00 89.94           C  
+ATOM   5210  CZ  PHE A 762      19.429 -17.260  -0.341  1.00 95.10           C  
+ATOM   5211  N   GLY A 763      20.624 -19.860   5.851  1.00 83.14           N  
+ATOM   5212  CA  GLY A 763      20.741 -19.582   7.267  1.00 84.50           C  
+ATOM   5213  C   GLY A 763      19.907 -18.365   7.623  1.00 86.91           C  
+ATOM   5214  O   GLY A 763      19.809 -17.411   6.849  1.00 90.30           O  
+ATOM   5215  N   GLU A 764      19.343 -18.402   8.822  1.00 86.86           N  
+ATOM   5216  CA  GLU A 764      18.492 -17.307   9.324  1.00 88.86           C  
+ATOM   5217  C   GLU A 764      19.379 -16.103   9.579  1.00 94.53           C  
+ATOM   5218  O   GLU A 764      20.523 -16.271   9.965  1.00 96.04           O  
+ATOM   5219  CB  GLU A 764      17.835 -17.687  10.644  1.00 89.87           C  
+ATOM   5220  CG  GLU A 764      16.639 -16.831  10.979  1.00 92.05           C  
+ATOM   5221  CD  GLU A 764      16.253 -16.735  12.439  1.00 97.81           C  
+ATOM   5222  OE1 GLU A 764      17.124 -16.857  13.277  1.00102.02           O  
+ATOM   5223  OE2 GLU A 764      15.080 -16.518  12.726  1.00 98.84           O  
+ATOM   5224  N   LYS A 765      18.784 -14.925   9.475  1.00100.62           N  
+ATOM   5225  CA  LYS A 765      19.464 -13.632   9.678  1.00104.86           C  
+ATOM   5226  C   LYS A 765      19.401 -13.251  11.152  1.00103.61           C  
+ATOM   5227  O   LYS A 765      18.886 -14.015  11.942  1.00 96.20           O  
+ATOM   5228  CB  LYS A 765      18.749 -12.582   8.832  1.00106.25           C  
+ATOM   5229  CG  LYS A 765      17.235 -12.701   8.816  1.00104.51           C  
+ATOM   5230  CD  LYS A 765      16.572 -11.502   8.232  1.00102.05           C  
+ATOM   5231  CE  LYS A 765      17.065 -10.225   8.860  1.00107.70           C  
+ATOM   5232  NZ  LYS A 765      17.061 -10.314  10.334  1.00106.33           N  
+ATOM   5233  N   ARG A 766      19.871 -12.057  11.485  1.00110.29           N  
+ATOM   5234  CA  ARG A 766      19.879 -11.623  12.899  1.00107.58           C  
+ATOM   5235  C   ARG A 766      18.443 -11.638  13.405  1.00104.35           C  
+ATOM   5236  O   ARG A 766      17.572 -11.127  12.715  1.00108.37           O  
+ATOM   5237  CB  ARG A 766      20.527 -10.239  12.989  1.00108.87           C  
+ATOM   5238  CG  ARG A 766      20.489  -9.587  14.360  1.00110.25           C  
+ATOM   5239  CD  ARG A 766      21.753  -8.787  14.648  1.00114.57           C  
+ATOM   5240  NE  ARG A 766      21.843  -7.364  14.315  1.00117.51           N  
+ATOM   5241  CZ  ARG A 766      22.736  -6.814  13.494  1.00117.31           C  
+ATOM   5242  NH1 ARG A 766      23.633  -7.563  12.885  1.00117.35           N  
+ATOM   5243  NH2 ARG A 766      22.730  -5.515  13.279  1.00110.34           N  
+ATOM   5244  N   ASN A 767      18.218 -12.219  14.574  1.00 96.93           N  
+ATOM   5245  CA  ASN A 767      16.847 -12.235  15.129  1.00 96.00           C  
+ATOM   5246  C   ASN A 767      16.912 -11.571  16.490  1.00 98.85           C  
+ATOM   5247  O   ASN A 767      17.643 -12.068  17.341  1.00 95.72           O  
+ATOM   5248  CB  ASN A 767      16.258 -13.635  15.229  1.00 96.75           C  
+ATOM   5249  CG  ASN A 767      14.885 -13.620  15.845  1.00 97.20           C  
+ATOM   5250  OD1 ASN A 767      14.672 -13.016  16.883  1.00 98.21           O  
+ATOM   5251  ND2 ASN A 767      13.944 -14.281  15.212  1.00 96.31           N  
+ATOM   5252  N   VAL A 768      16.157 -10.491  16.641  1.00100.68           N  
+ATOM   5253  CA  VAL A 768      16.142  -9.701  17.864  1.00 99.75           C  
+ATOM   5254  C   VAL A 768      14.767  -9.809  18.481  1.00 99.64           C  
+ATOM   5255  O   VAL A 768      13.762  -9.639  17.783  1.00 98.83           O  
+ATOM   5256  CB  VAL A 768      16.469  -8.233  17.584  1.00 97.84           C  
+ATOM   5257  CG1 VAL A 768      16.142  -7.428  18.795  1.00100.44           C  
+ATOM   5258  CG2 VAL A 768      17.936  -8.106  17.223  1.00 94.66           C  
+ATOM   5259  N   THR A 769      14.729 -10.076  19.786  1.00 98.12           N  
+ATOM   5260  CA  THR A 769      13.491 -10.357  20.497  1.00 99.10           C  
+ATOM   5261  C   THR A 769      13.499  -9.648  21.838  1.00 99.19           C  
+ATOM   5262  O   THR A 769      14.295  -9.980  22.725  1.00 99.87           O  
+ATOM   5263  CB  THR A 769      13.309 -11.852  20.722  1.00 96.42           C  
+ATOM   5264  OG1 THR A 769      13.416 -12.533  19.470  1.00 99.09           O  
+ATOM   5265  CG2 THR A 769      11.957 -12.102  21.332  1.00 98.69           C  
+ATOM   5266  N   ALA A 770      12.580  -8.708  21.985  1.00 96.59           N  
+ATOM   5267  CA  ALA A 770      12.258  -8.091  23.254  1.00 94.71           C  
+ATOM   5268  C   ALA A 770      11.212  -8.922  23.966  1.00 95.47           C  
+ATOM   5269  O   ALA A 770      10.347  -9.531  23.334  1.00 97.55           O  
+ATOM   5270  CB  ALA A 770      11.722  -6.685  23.035  1.00 94.73           C  
+ATOM   5271  N   THR A 771      11.283  -8.943  25.287  1.00 95.47           N  
+ATOM   5272  CA  THR A 771      10.408  -9.870  25.975  1.00 98.76           C  
+ATOM   5273  C   THR A 771      10.087  -9.354  27.369  1.00100.95           C  
+ATOM   5274  O   THR A 771      10.934  -8.748  28.037  1.00101.32           O  
+ATOM   5275  CB  THR A 771      11.067 -11.246  26.023  1.00 98.57           C  
+ATOM   5276  OG1 THR A 771      11.394 -11.642  24.676  1.00 95.10           O  
+ATOM   5277  CG2 THR A 771      10.093 -12.250  26.613  1.00100.39           C  
+ATOM   5278  N   VAL A 772       8.849  -9.571  27.786  1.00 99.75           N  
+ATOM   5279  CA  VAL A 772       8.389  -9.164  29.103  1.00101.62           C  
+ATOM   5280  C   VAL A 772       7.669 -10.334  29.742  1.00104.19           C  
+ATOM   5281  O   VAL A 772       6.866 -11.005  29.083  1.00102.64           O  
+ATOM   5282  CB  VAL A 772       7.442  -7.959  29.034  1.00 99.49           C  
+ATOM   5283  CG1 VAL A 772       6.253  -8.301  28.173  1.00102.58           C  
+ATOM   5284  CG2 VAL A 772       6.975  -7.629  30.419  1.00100.33           C  
+ATOM   5285  N   ASN A 773       7.939 -10.562  31.034  1.00104.25           N  
+ATOM   5286  CA  ASN A 773       7.327 -11.646  31.800  1.00105.62           C  
+ATOM   5287  C   ASN A 773       6.785 -11.120  33.128  1.00107.42           C  
+ATOM   5288  O   ASN A 773       7.359 -10.214  33.737  1.00109.17           O  
+ATOM   5289  CB  ASN A 773       8.337 -12.774  32.070  1.00105.36           C  
+ATOM   5290  CG  ASN A 773       9.104 -13.174  30.827  1.00105.65           C  
+ATOM   5291  OD1 ASN A 773       8.637 -13.992  30.034  1.00105.42           O  
+ATOM   5292  ND2 ASN A 773      10.282 -12.574  30.635  1.00105.24           N  
+ATOM   5293  N   TYR A 774       5.680 -11.706  33.586  1.00105.10           N  
+ATOM   5294  CA  TYR A 774       5.068 -11.308  34.847  1.00107.07           C  
+ATOM   5295  C   TYR A 774       4.537 -12.536  35.572  1.00107.79           C  
+ATOM   5296  O   TYR A 774       4.072 -13.483  34.943  1.00107.36           O  
+ATOM   5297  CB  TYR A 774       3.943 -10.291  34.623  1.00107.76           C  
+ATOM   5298  CG  TYR A 774       3.298  -9.824  35.900  1.00113.41           C  
+ATOM   5299  CD1 TYR A 774       1.938  -9.992  36.124  1.00115.08           C  
+ATOM   5300  CD2 TYR A 774       4.063  -9.254  36.908  1.00114.82           C  
+ATOM   5301  CE1 TYR A 774       1.351  -9.571  37.305  1.00119.04           C  
+ATOM   5302  CE2 TYR A 774       3.493  -8.837  38.098  1.00116.99           C  
+ATOM   5303  CZ  TYR A 774       2.133  -8.996  38.295  1.00120.31           C  
+ATOM   5304  OH  TYR A 774       1.556  -8.579  39.479  1.00119.93           O  
+ATOM   5305  N   GLN A 775       4.609 -12.517  36.902  1.00109.27           N  
+ATOM   5306  CA  GLN A 775       4.126 -13.629  37.720  1.00110.67           C  
+ATOM   5307  C   GLN A 775       3.186 -13.073  38.779  1.00111.53           C  
+ATOM   5308  O   GLN A 775       3.622 -12.369  39.694  1.00111.63           O  
+ATOM   5309  CB  GLN A 775       5.287 -14.407  38.348  1.00105.34           C  
+ATOM   5310  CG  GLN A 775       6.416 -14.656  37.361  1.00107.16           C  
+ATOM   5311  CD  GLN A 775       7.655 -15.223  38.002  1.00108.43           C  
+ATOM   5312  OE1 GLN A 775       7.695 -15.458  39.207  1.00108.84           O  
+ATOM   5313  NE2 GLN A 775       8.685 -15.439  37.196  1.00113.20           N  
+ATOM   5314  N   PHE A 776       1.899 -13.369  38.643  1.00110.32           N  
+ATOM   5315  CA  PHE A 776       0.920 -12.961  39.638  1.00110.06           C  
+ATOM   5316  C   PHE A 776       1.309 -13.513  40.998  1.00113.70           C  
+ATOM   5317  O   PHE A 776       1.319 -14.731  41.194  1.00109.26           O  
+ATOM   5318  CB  PHE A 776      -0.472 -13.453  39.262  1.00109.88           C  
+ATOM   5319  CG  PHE A 776      -1.098 -12.692  38.148  1.00112.80           C  
+ATOM   5320  CD1 PHE A 776      -1.391 -11.347  38.288  1.00123.41           C  
+ATOM   5321  CD2 PHE A 776      -1.395 -13.316  36.954  1.00110.76           C  
+ATOM   5322  CE1 PHE A 776      -1.974 -10.634  37.251  1.00121.21           C  
+ATOM   5323  CE2 PHE A 776      -1.974 -12.612  35.913  1.00113.56           C  
+ATOM   5324  CZ  PHE A 776      -2.265 -11.269  36.061  1.00117.94           C  
+TER    5325      PHE A 776                                                      
+END   
diff --git a/modules/mol/alg/tests/testfiles/T1118v1LG035_1.pdb b/modules/mol/alg/tests/testfiles/T1118v1LG035_1.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..279417d897624893ac7091ffa893c0e39f0b42ca
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/T1118v1LG035_1.pdb
@@ -0,0 +1,6047 @@
+PFRMAT TS
+TARGET T1118v1
+MODEL  1
+PARENT N/A
+ATOM      1  N   ALA     1     -36.491 -44.651  29.120  1.00 41.69           N  
+ATOM      2  CA  ALA     1     -35.805 -43.408  29.604  1.00 41.69           C  
+ATOM      3  C   ALA     1     -36.865 -42.290  29.523  1.00 41.69           C  
+ATOM      4  O   ALA     1     -37.624 -42.221  28.554  1.00 41.69           O  
+ATOM      5  CB  ALA     1     -34.569 -43.105  28.739  1.00 41.69           C  
+ATOM     13  N   SER     2     -36.890 -41.435  30.559  1.00 36.47           N  
+ATOM     14  CA  SER     2     -37.787 -40.286  30.664  1.00 36.47           C  
+ATOM     15  C   SER     2     -37.053 -38.993  30.275  1.00 36.47           C  
+ATOM     16  O   SER     2     -35.939 -38.750  30.742  1.00 36.47           O  
+ATOM     17  CB  SER     2     -38.377 -40.238  32.092  1.00 36.47           C  
+ATOM     18  OG  SER     2     -37.404 -39.991  33.089  1.00 36.47           O  
+ATOM     24  N   ALA     3     -37.718 -38.180  29.440  1.00 30.91           N  
+ATOM     25  CA  ALA     3     -37.295 -36.826  29.100  1.00 30.91           C  
+ATOM     26  C   ALA     3     -38.020 -35.852  30.033  1.00 30.91           C  
+ATOM     27  O   ALA     3     -39.249 -35.774  29.989  1.00 30.91           O  
+ATOM     28  CB  ALA     3     -37.633 -36.545  27.627  1.00 30.91           C  
+ATOM     34  N   ALA     4     -37.246 -35.143  30.870  1.00 31.65           N  
+ATOM     35  CA  ALA     4     -37.758 -34.136  31.795  1.00 31.65           C  
+ATOM     36  C   ALA     4     -38.182 -32.871  31.036  1.00 31.65           C  
+ATOM     37  O   ALA     4     -37.331 -32.220  30.429  1.00 31.65           O  
+ATOM     38  CB  ALA     4     -36.679 -33.819  32.843  1.00 31.65           C  
+ATOM     44  N   GLU     5     -39.486 -32.549  31.094  1.00 29.72           N  
+ATOM     45  CA  GLU     5     -40.042 -31.316  30.538  1.00 29.72           C  
+ATOM     46  C   GLU     5     -39.561 -30.100  31.343  1.00 29.72           C  
+ATOM     47  O   GLU     5     -39.753 -30.065  32.560  1.00 29.72           O  
+ATOM     48  CB  GLU     5     -41.583 -31.372  30.528  1.00 29.72           C  
+ATOM     49  CG  GLU     5     -42.162 -32.438  29.580  1.00 29.72           C  
+ATOM     50  CD  GLU     5     -43.690 -32.387  29.536  1.00 29.72           C  
+ATOM     51  OE1 GLU     5     -44.222 -32.138  28.432  1.00 29.72           O  
+ATOM     52  OE2 GLU     5     -44.301 -32.595  30.607  1.00 29.72           O  
+ATOM     59  N   ALA     6     -38.961 -29.128  30.639  1.00 36.83           N  
+ATOM     60  CA  ALA     6     -38.557 -27.842  31.198  1.00 36.83           C  
+ATOM     61  C   ALA     6     -39.802 -26.992  31.490  1.00 36.83           C  
+ATOM     62  O   ALA     6     -40.440 -26.511  30.552  1.00 36.83           O  
+ATOM     63  CB  ALA     6     -37.605 -27.139  30.217  1.00 36.83           C  
+ATOM     69  N   ALA     7     -40.136 -26.866  32.785  1.00 42.39           N  
+ATOM     70  CA  ALA     7     -41.295 -26.126  33.280  1.00 42.39           C  
+ATOM     71  C   ALA     7     -41.190 -24.632  32.945  1.00 42.39           C  
+ATOM     72  O   ALA     7     -40.217 -23.990  33.344  1.00 42.39           O  
+ATOM     73  CB  ALA     7     -41.424 -26.348  34.795  1.00 42.39           C  
+ATOM     79  N   ALA     8     -42.186 -24.127  32.199  1.00 54.97           N  
+ATOM     80  CA  ALA     8     -42.272 -22.738  31.751  1.00 54.97           C  
+ATOM     81  C   ALA     8     -42.403 -21.772  32.937  1.00 54.97           C  
+ATOM     82  O   ALA     8     -43.343 -21.900  33.723  1.00 54.97           O  
+ATOM     83  CB  ALA     8     -43.458 -22.596  30.784  1.00 54.97           C  
+ATOM     89  N   GLU     9     -41.434 -20.847  33.045  1.00 72.27           N  
+ATOM     90  CA  GLU     9     -41.334 -19.864  34.121  1.00 72.27           C  
+ATOM     91  C   GLU     9     -42.507 -18.872  34.085  1.00 72.27           C  
+ATOM     92  O   GLU     9     -42.665 -18.152  33.099  1.00 72.27           O  
+ATOM     93  CB  GLU     9     -39.957 -19.173  34.042  1.00 72.27           C  
+ATOM     94  CG  GLU     9     -39.707 -18.125  35.143  1.00 72.27           C  
+ATOM     95  CD  GLU     9     -38.284 -17.575  35.077  1.00 72.27           C  
+ATOM     96  OE1 GLU     9     -37.481 -17.969  35.949  1.00 72.27           O  
+ATOM     97  OE2 GLU     9     -38.028 -16.760  34.164  1.00 72.27           O  
+ATOM    104  N   GLN    10     -43.308 -18.877  35.162  1.00 81.08           N  
+ATOM    105  CA  GLN    10     -44.488 -18.030  35.321  1.00 81.08           C  
+ATOM    106  C   GLN    10     -44.113 -16.562  35.571  1.00 81.08           C  
+ATOM    107  O   GLN    10     -43.157 -16.288  36.299  1.00 81.08           O  
+ATOM    108  CB  GLN    10     -45.354 -18.570  36.475  1.00 81.08           C  
+ATOM    109  CG  GLN    10     -45.989 -19.941  36.167  1.00 81.08           C  
+ATOM    110  CD  GLN    10     -46.938 -20.423  37.268  1.00 81.08           C  
+ATOM    111  NE2 GLN    10     -47.897 -21.276  36.905  1.00 81.08           N  
+ATOM    112  OE1 GLN    10     -46.801 -20.054  38.433  1.00 81.08           O  
+ATOM    121  N   ALA    11     -44.909 -15.653  34.985  1.00 90.59           N  
+ATOM    122  CA  ALA    11     -44.794 -14.214  35.198  1.00 90.59           C  
+ATOM    123  C   ALA    11     -45.348 -13.808  36.573  1.00 90.59           C  
+ATOM    124  O   ALA    11     -46.407 -14.295  36.971  1.00 90.59           O  
+ATOM    125  CB  ALA    11     -45.513 -13.470  34.064  1.00 90.59           C  
+ATOM    131  N   ARG    12     -44.606 -12.929  37.262  1.00 92.01           N  
+ATOM    132  CA  ARG    12     -44.882 -12.459  38.620  1.00 92.01           C  
+ATOM    133  C   ARG    12     -44.918 -10.919  38.628  1.00 92.01           C  
+ATOM    134  O   ARG    12     -44.064 -10.310  37.981  1.00 92.01           O  
+ATOM    135  CB  ARG    12     -43.742 -12.944  39.540  1.00 92.01           C  
+ATOM    136  CG  ARG    12     -43.695 -14.469  39.719  1.00 92.01           C  
+ATOM    137  CD  ARG    12     -42.618 -14.898  40.723  1.00 92.01           C  
+ATOM    138  NE  ARG    12     -42.479 -16.359  40.769  1.00 92.01           N  
+ATOM    139  NH1 ARG    12     -40.753 -16.394  42.350  1.00 92.01           N  
+ATOM    140  NH2 ARG    12     -41.609 -18.373  41.508  1.00 92.01           N  
+ATOM    141  CZ  ARG    12     -41.614 -17.034  41.545  1.00 92.01           C  
+ATOM    155  N   PRO    13     -45.882 -10.309  39.360  1.00 94.41           N  
+ATOM    156  CA  PRO    13     -45.976  -8.843  39.486  1.00 94.41           C  
+ATOM    157  C   PRO    13     -44.820  -8.240  40.306  1.00 94.41           C  
+ATOM    158  O   PRO    13     -44.651  -8.592  41.473  1.00 94.41           O  
+ATOM    159  CB  PRO    13     -47.345  -8.628  40.151  1.00 94.41           C  
+ATOM    160  CG  PRO    13     -47.577  -9.880  40.980  1.00 94.41           C  
+ATOM    161  CD  PRO    13     -46.932 -10.975  40.137  1.00 94.41           C  
+ATOM    169  N   TYR    14     -44.059  -7.338  39.667  1.00 95.06           N  
+ATOM    170  CA  TYR    14     -43.010  -6.533  40.294  1.00 95.06           C  
+ATOM    171  C   TYR    14     -43.475  -5.072  40.400  1.00 95.06           C  
+ATOM    172  O   TYR    14     -44.344  -4.644  39.639  1.00 95.06           O  
+ATOM    173  CB  TYR    14     -41.713  -6.651  39.466  1.00 95.06           C  
+ATOM    174  CG  TYR    14     -41.137  -8.057  39.430  1.00 95.06           C  
+ATOM    175  CD1 TYR    14     -40.523  -8.601  40.578  1.00 95.06           C  
+ATOM    176  CD2 TYR    14     -41.233  -8.836  38.258  1.00 95.06           C  
+ATOM    177  CE1 TYR    14     -40.031  -9.921  40.563  1.00 95.06           C  
+ATOM    178  CE2 TYR    14     -40.729 -10.150  38.240  1.00 95.06           C  
+ATOM    179  OH  TYR    14     -39.680 -11.984  39.375  1.00 95.06           O  
+ATOM    180  CZ  TYR    14     -40.141 -10.700  39.394  1.00 95.06           C  
+ATOM    190  N   ALA    15     -42.882  -4.340  41.355  1.00 95.79           N  
+ATOM    191  CA  ALA    15     -43.181  -2.936  41.638  1.00 95.79           C  
+ATOM    192  C   ALA    15     -41.944  -2.286  42.271  1.00 95.79           C  
+ATOM    193  O   ALA    15     -41.939  -1.975  43.462  1.00 95.79           O  
+ATOM    194  CB  ALA    15     -44.446  -2.830  42.512  1.00 95.79           C  
+ATOM    200  N   ILE    16     -40.903  -2.137  41.442  1.00 95.77           N  
+ATOM    201  CA  ILE    16     -39.570  -1.671  41.810  1.00 95.77           C  
+ATOM    202  C   ILE    16     -39.368  -0.261  41.209  1.00 95.77           C  
+ATOM    203  O   ILE    16     -39.565  -0.103  40.003  1.00 95.77           O  
+ATOM    204  CB  ILE    16     -38.505  -2.629  41.198  1.00 95.77           C  
+ATOM    205  CG1 ILE    16     -38.666  -4.041  41.804  1.00 95.77           C  
+ATOM    206  CG2 ILE    16     -37.048  -2.138  41.369  1.00 95.77           C  
+ATOM    207  CD1 ILE    16     -37.793  -5.103  41.141  1.00 95.77           C  
+ATOM    219  N   PRO    17     -39.004   0.742  42.042  1.00 94.74           N  
+ATOM    220  CA  PRO    17     -38.796   2.125  41.574  1.00 94.74           C  
+ATOM    221  C   PRO    17     -37.490   2.314  40.780  1.00 94.74           C  
+ATOM    222  O   PRO    17     -36.581   1.488  40.870  1.00 94.74           O  
+ATOM    223  CB  PRO    17     -38.777   2.930  42.884  1.00 94.74           C  
+ATOM    224  CG  PRO    17     -38.186   1.975  43.906  1.00 94.74           C  
+ATOM    225  CD  PRO    17     -38.755   0.626  43.481  1.00 94.74           C  
+ATOM    233  N   ALA    18     -37.421   3.434  40.043  1.00 94.82           N  
+ATOM    234  CA  ALA    18     -36.213   3.920  39.374  1.00 94.82           C  
+ATOM    235  C   ALA    18     -35.127   4.356  40.376  1.00 94.82           C  
+ATOM    236  O   ALA    18     -35.449   4.766  41.493  1.00 94.82           O  
+ATOM    237  CB  ALA    18     -36.601   5.100  38.468  1.00 94.82           C  
+ATOM    243  N   GLY    19     -33.861   4.284  39.943  1.00 94.81           N  
+ATOM    244  CA  GLY    19     -32.710   4.641  40.768  1.00 94.81           C  
+ATOM    245  C   GLY    19     -31.446   4.032  40.156  1.00 94.81           C  
+ATOM    246  O   GLY    19     -31.444   3.617  38.997  1.00 94.81           O  
+ATOM    250  N   GLN    20     -30.362   3.993  40.952  1.00 95.31           N  
+ATOM    251  CA  GLN    20     -29.073   3.378  40.609  1.00 95.31           C  
+ATOM    252  C   GLN    20     -29.214   1.881  40.287  1.00 95.31           C  
+ATOM    253  O   GLN    20     -29.944   1.185  40.994  1.00 95.31           O  
+ATOM    254  CB  GLN    20     -28.083   3.582  41.779  1.00 95.31           C  
+ATOM    255  CG  GLN    20     -27.646   5.043  42.016  1.00 95.31           C  
+ATOM    256  CD  GLN    20     -26.841   5.645  40.859  1.00 95.31           C  
+ATOM    257  NE2 GLN    20     -27.042   6.936  40.587  1.00 95.31           N  
+ATOM    258  OE1 GLN    20     -26.026   4.968  40.236  1.00 95.31           O  
+ATOM    267  N   LEU    21     -28.514   1.426  39.232  1.00 95.61           N  
+ATOM    268  CA  LEU    21     -28.608   0.067  38.686  1.00 95.61           C  
+ATOM    269  C   LEU    21     -28.322  -1.037  39.722  1.00 95.61           C  
+ATOM    270  O   LEU    21     -29.038  -2.035  39.721  1.00 95.61           O  
+ATOM    271  CB  LEU    21     -27.696  -0.071  37.441  1.00 95.61           C  
+ATOM    272  CG  LEU    21     -27.831  -1.417  36.682  1.00 95.61           C  
+ATOM    273  CD1 LEU    21     -29.180  -1.521  35.945  1.00 95.61           C  
+ATOM    274  CD2 LEU    21     -26.636  -1.687  35.748  1.00 95.61           C  
+ATOM    286  N   GLY    22     -27.318  -0.828  40.592  1.00 94.16           N  
+ATOM    287  CA  GLY    22     -26.908  -1.782  41.624  1.00 94.16           C  
+ATOM    288  C   GLY    22     -28.023  -2.025  42.650  1.00 94.16           C  
+ATOM    289  O   GLY    22     -28.342  -3.178  42.930  1.00 94.16           O  
+ATOM    293  N   ASP    23     -28.640  -0.946  43.164  1.00 95.04           N  
+ATOM    294  CA  ASP    23     -29.748  -0.980  44.129  1.00 95.04           C  
+ATOM    295  C   ASP    23     -31.030  -1.607  43.552  1.00 95.04           C  
+ATOM    296  O   ASP    23     -31.686  -2.381  44.249  1.00 95.04           O  
+ATOM    297  CB  ASP    23     -30.075   0.411  44.729  1.00 95.04           C  
+ATOM    298  CG  ASP    23     -28.873   1.182  45.286  1.00 95.04           C  
+ATOM    299  OD1 ASP    23     -27.901   0.524  45.719  1.00 95.04           O  
+ATOM    300  OD2 ASP    23     -28.983   2.426  45.337  1.00 95.04           O  
+ATOM    305  N   VAL    24     -31.343  -1.274  42.289  1.00 96.88           N  
+ATOM    306  CA  VAL    24     -32.502  -1.776  41.551  1.00 96.88           C  
+ATOM    307  C   VAL    24     -32.386  -3.277  41.200  1.00 96.88           C  
+ATOM    308  O   VAL    24     -33.387  -3.988  41.302  1.00 96.88           O  
+ATOM    309  CB  VAL    24     -32.746  -0.922  40.271  1.00 96.88           C  
+ATOM    310  CG1 VAL    24     -33.723  -1.530  39.249  1.00 96.88           C  
+ATOM    311  CG2 VAL    24     -33.227   0.493  40.646  1.00 96.88           C  
+ATOM    321  N   LEU    25     -31.172  -3.737  40.845  1.00 96.37           N  
+ATOM    322  CA  LEU    25     -30.861  -5.144  40.579  1.00 96.37           C  
+ATOM    323  C   LEU    25     -30.871  -6.015  41.848  1.00 96.37           C  
+ATOM    324  O   LEU    25     -31.367  -7.139  41.779  1.00 96.37           O  
+ATOM    325  CB  LEU    25     -29.491  -5.268  39.872  1.00 96.37           C  
+ATOM    326  CG  LEU    25     -29.488  -5.015  38.345  1.00 96.37           C  
+ATOM    327  CD1 LEU    25     -28.054  -5.142  37.791  1.00 96.37           C  
+ATOM    328  CD2 LEU    25     -30.469  -5.919  37.567  1.00 96.37           C  
+ATOM    340  N   ASN    26     -30.350  -5.491  42.975  1.00 95.04           N  
+ATOM    341  CA  ASN    26     -30.360  -6.166  44.281  1.00 95.04           C  
+ATOM    342  C   ASN    26     -31.782  -6.314  44.843  1.00 95.04           C  
+ATOM    343  O   ASN    26     -32.078  -7.354  45.433  1.00 95.04           O  
+ATOM    344  CB  ASN    26     -29.459  -5.406  45.285  1.00 95.04           C  
+ATOM    345  CG  ASN    26     -27.952  -5.549  45.034  1.00 95.04           C  
+ATOM    346  ND2 ASN    26     -27.168  -4.593  45.535  1.00 95.04           N  
+ATOM    347  OD1 ASN    26     -27.493  -6.512  44.424  1.00 95.04           O  
+ATOM    354  N   ARG    27     -32.642  -5.303  44.618  1.00 95.61           N  
+ATOM    355  CA  ARG    27     -34.062  -5.355  44.958  1.00 95.61           C  
+ATOM    356  C   ARG    27     -34.830  -6.373  44.095  1.00 95.61           C  
+ATOM    357  O   ARG    27     -35.644  -7.109  44.649  1.00 95.61           O  
+ATOM    358  CB  ARG    27     -34.678  -3.940  44.903  1.00 95.61           C  
+ATOM    359  CG  ARG    27     -36.179  -3.926  45.240  1.00 95.61           C  
+ATOM    360  CD  ARG    27     -36.761  -2.533  45.495  1.00 95.61           C  
+ATOM    361  NE  ARG    27     -38.220  -2.616  45.621  1.00 95.61           N  
+ATOM    362  NH1 ARG    27     -38.583  -0.515  46.589  1.00 95.61           N  
+ATOM    363  NH2 ARG    27     -40.357  -1.940  46.151  1.00 95.61           N  
+ATOM    364  CZ  ARG    27     -39.045  -1.684  46.121  1.00 95.61           C  
+ATOM    378  N   PHE    28     -34.540  -6.420  42.781  1.00 96.39           N  
+ATOM    379  CA  PHE    28     -35.135  -7.385  41.854  1.00 96.39           C  
+ATOM    380  C   PHE    28     -34.781  -8.837  42.187  1.00 96.39           C  
+ATOM    381  O   PHE    28     -35.678  -9.675  42.183  1.00 96.39           O  
+ATOM    382  CB  PHE    28     -34.800  -7.036  40.387  1.00 96.39           C  
+ATOM    383  CG  PHE    28     -35.377  -8.005  39.364  1.00 96.39           C  
+ATOM    384  CD1 PHE    28     -34.653  -9.154  38.974  1.00 96.39           C  
+ATOM    385  CD2 PHE    28     -36.723  -7.881  38.961  1.00 96.39           C  
+ATOM    386  CE1 PHE    28     -35.254 -10.114  38.172  1.00 96.39           C  
+ATOM    387  CE2 PHE    28     -37.296  -8.839  38.140  1.00 96.39           C  
+ATOM    388  CZ  PHE    28     -36.563  -9.947  37.745  1.00 96.39           C  
+ATOM    398  N   ALA    29     -33.496  -9.098  42.480  1.00 95.23           N  
+ATOM    399  CA  ALA    29     -32.985 -10.416  42.847  1.00 95.23           C  
+ATOM    400  C   ALA    29     -33.629 -10.978  44.125  1.00 95.23           C  
+ATOM    401  O   ALA    29     -33.919 -12.171  44.175  1.00 95.23           O  
+ATOM    402  CB  ALA    29     -31.455 -10.348  42.969  1.00 95.23           C  
+ATOM    408  N   ARG    30     -33.894 -10.095  45.101  1.00 94.44           N  
+ATOM    409  CA  ARG    30     -34.585 -10.406  46.349  1.00 94.44           C  
+ATOM    410  C   ARG    30     -36.090 -10.687  46.154  1.00 94.44           C  
+ATOM    411  O   ARG    30     -36.587 -11.648  46.741  1.00 94.44           O  
+ATOM    412  CB  ARG    30     -34.298  -9.265  47.344  1.00 94.44           C  
+ATOM    413  CG  ARG    30     -34.931  -9.424  48.740  1.00 94.44           C  
+ATOM    414  CD  ARG    30     -34.544  -8.279  49.687  1.00 94.44           C  
+ATOM    415  NE  ARG    30     -35.159  -7.007  49.278  1.00 94.44           N  
+ATOM    416  NH1 ARG    30     -33.568  -5.583  50.246  1.00 94.44           N  
+ATOM    417  NH2 ARG    30     -35.381  -4.712  49.105  1.00 94.44           N  
+ATOM    418  CZ  ARG    30     -34.697  -5.774  49.548  1.00 94.44           C  
+ATOM    432  N   GLU    31     -36.777  -9.873  45.330  1.00 94.77           N  
+ATOM    433  CA  GLU    31     -38.200 -10.037  44.999  1.00 94.77           C  
+ATOM    434  C   GLU    31     -38.486 -11.267  44.114  1.00 94.77           C  
+ATOM    435  O   GLU    31     -39.510 -11.920  44.312  1.00 94.77           O  
+ATOM    436  CB  GLU    31     -38.755  -8.750  44.347  1.00 94.77           C  
+ATOM    437  CG  GLU    31     -38.920  -7.576  45.337  1.00 94.77           C  
+ATOM    438  CD  GLU    31     -39.482  -6.296  44.706  1.00 94.77           C  
+ATOM    439  OE1 GLU    31     -39.298  -5.230  45.334  1.00 94.77           O  
+ATOM    440  OE2 GLU    31     -40.099  -6.386  43.621  1.00 94.77           O  
+ATOM    447  N   ALA    32     -37.577 -11.565  43.171  1.00 94.05           N  
+ATOM    448  CA  ALA    32     -37.646 -12.710  42.262  1.00 94.05           C  
+ATOM    449  C   ALA    32     -37.212 -14.037  42.910  1.00 94.05           C  
+ATOM    450  O   ALA    32     -37.640 -15.090  42.438  1.00 94.05           O  
+ATOM    451  CB  ALA    32     -36.780 -12.410  41.030  1.00 94.05           C  
+ATOM    457  N   GLY    33     -36.391 -13.969  43.973  1.00 93.24           N  
+ATOM    458  CA  GLY    33     -35.893 -15.132  44.708  1.00 93.24           C  
+ATOM    459  C   GLY    33     -34.671 -15.779  44.032  1.00 93.24           C  
+ATOM    460  O   GLY    33     -34.439 -16.968  44.247  1.00 93.24           O  
+ATOM    464  N   ILE    34     -33.910 -15.021  43.223  1.00 94.17           N  
+ATOM    465  CA  ILE    34     -32.709 -15.479  42.517  1.00 94.17           C  
+ATOM    466  C   ILE    34     -31.423 -14.891  43.128  1.00 94.17           C  
+ATOM    467  O   ILE    34     -31.476 -13.914  43.876  1.00 94.17           O  
+ATOM    468  CB  ILE    34     -32.754 -15.077  41.013  1.00 94.17           C  
+ATOM    469  CG1 ILE    34     -32.788 -13.553  40.728  1.00 94.17           C  
+ATOM    470  CG2 ILE    34     -33.895 -15.824  40.302  1.00 94.17           C  
+ATOM    471  CD1 ILE    34     -32.336 -13.161  39.315  1.00 94.17           C  
+ATOM    483  N   THR    35     -30.283 -15.489  42.752  1.00 92.69           N  
+ATOM    484  CA  THR    35     -28.946 -14.990  43.057  1.00 92.69           C  
+ATOM    485  C   THR    35     -28.392 -14.305  41.796  1.00 92.69           C  
+ATOM    486  O   THR    35     -28.077 -14.998  40.831  1.00 92.69           O  
+ATOM    487  CB  THR    35     -28.000 -16.163  43.443  1.00 92.69           C  
+ATOM    488  CG2 THR    35     -26.511 -15.800  43.611  1.00 92.69           C  
+ATOM    489  OG1 THR    35     -28.447 -16.725  44.660  1.00 92.69           O  
+ATOM    497  N   LEU    36     -28.275 -12.967  41.824  1.00 94.96           N  
+ATOM    498  CA  LEU    36     -27.619 -12.200  40.764  1.00 94.96           C  
+ATOM    499  C   LEU    36     -26.200 -11.838  41.223  1.00 94.96           C  
+ATOM    500  O   LEU    36     -26.045 -11.043  42.151  1.00 94.96           O  
+ATOM    501  CB  LEU    36     -28.457 -10.950  40.405  1.00 94.96           C  
+ATOM    502  CG  LEU    36     -27.867 -10.092  39.255  1.00 94.96           C  
+ATOM    503  CD1 LEU    36     -27.772 -10.860  37.924  1.00 94.96           C  
+ATOM    504  CD2 LEU    36     -28.648  -8.779  39.083  1.00 94.96           C  
+ATOM    516  N   SER    37     -25.198 -12.415  40.544  1.00 93.63           N  
+ATOM    517  CA  SER    37     -23.786 -12.083  40.712  1.00 93.63           C  
+ATOM    518  C   SER    37     -23.455 -10.838  39.872  1.00 93.63           C  
+ATOM    519  O   SER    37     -23.661 -10.854  38.658  1.00 93.63           O  
+ATOM    520  CB  SER    37     -22.936 -13.307  40.316  1.00 93.63           C  
+ATOM    521  OG  SER    37     -21.554 -13.059  40.484  1.00 93.63           O  
+ATOM    527  N   ALA    38     -22.956  -9.788  40.540  1.00 92.43           N  
+ATOM    528  CA  ALA    38     -22.605  -8.507  39.935  1.00 92.43           C  
+ATOM    529  C   ALA    38     -21.645  -7.750  40.857  1.00 92.43           C  
+ATOM    530  O   ALA    38     -21.829  -7.773  42.075  1.00 92.43           O  
+ATOM    531  CB  ALA    38     -23.878  -7.679  39.691  1.00 92.43           C  
+ATOM    537  N   THR    39     -20.658  -7.071  40.254  1.00 88.43           N  
+ATOM    538  CA  THR    39     -19.693  -6.228  40.962  1.00 88.43           C  
+ATOM    539  C   THR    39     -20.166  -4.750  40.962  1.00 88.43           C  
+ATOM    540  O   THR    39     -20.869  -4.349  40.029  1.00 88.43           O  
+ATOM    541  CB  THR    39     -18.289  -6.296  40.296  1.00 88.43           C  
+ATOM    542  CG2 THR    39     -17.758  -7.729  40.131  1.00 88.43           C  
+ATOM    543  OG1 THR    39     -18.225  -5.635  39.047  1.00 88.43           O  
+ATOM    551  N   PRO    40     -19.735  -3.944  41.965  1.00 84.46           N  
+ATOM    552  CA  PRO    40     -19.938  -2.478  41.961  1.00 84.46           C  
+ATOM    553  C   PRO    40     -19.334  -1.711  40.768  1.00 84.46           C  
+ATOM    554  O   PRO    40     -19.824  -0.627  40.461  1.00 84.46           O  
+ATOM    555  CB  PRO    40     -19.311  -2.005  43.286  1.00 84.46           C  
+ATOM    556  CG  PRO    40     -19.323  -3.230  44.181  1.00 84.46           C  
+ATOM    557  CD  PRO    40     -19.081  -4.372  43.205  1.00 84.46           C  
+ATOM    565  N   ALA    41     -18.297  -2.275  40.122  1.00 85.70           N  
+ATOM    566  CA  ALA    41     -17.652  -1.710  38.936  1.00 85.70           C  
+ATOM    567  C   ALA    41     -18.511  -1.823  37.663  1.00 85.70           C  
+ATOM    568  O   ALA    41     -18.457  -0.920  36.830  1.00 85.70           O  
+ATOM    569  CB  ALA    41     -16.291  -2.395  38.735  1.00 85.70           C  
+ATOM    575  N   GLN    42     -19.290  -2.913  37.545  1.00 89.70           N  
+ATOM    576  CA  GLN    42     -20.210  -3.164  36.432  1.00 89.70           C  
+ATOM    577  C   GLN    42     -21.469  -2.287  36.480  1.00 89.70           C  
+ATOM    578  O   GLN    42     -21.858  -1.748  35.447  1.00 89.70           O  
+ATOM    579  CB  GLN    42     -20.602  -4.654  36.408  1.00 89.70           C  
+ATOM    580  CG  GLN    42     -19.481  -5.574  35.894  1.00 89.70           C  
+ATOM    581  CD  GLN    42     -19.813  -7.049  36.121  1.00 89.70           C  
+ATOM    582  NE2 GLN    42     -19.703  -7.864  35.071  1.00 89.70           N  
+ATOM    583  OE1 GLN    42     -20.143  -7.453  37.235  1.00 89.70           O  
+ATOM    592  N   THR    43     -22.082  -2.181  37.670  1.00 91.34           N  
+ATOM    593  CA  THR    43     -23.349  -1.480  37.892  1.00 91.34           C  
+ATOM    594  C   THR    43     -23.172   0.013  38.252  1.00 91.34           C  
+ATOM    595  O   THR    43     -24.163   0.745  38.232  1.00 91.34           O  
+ATOM    596  CB  THR    43     -24.152  -2.167  39.031  1.00 91.34           C  
+ATOM    597  CG2 THR    43     -24.403  -3.665  38.800  1.00 91.34           C  
+ATOM    598  OG1 THR    43     -23.555  -1.988  40.305  1.00 91.34           O  
+ATOM    606  N   GLY    44     -21.936   0.442  38.562  1.00 88.69           N  
+ATOM    607  CA  GLY    44     -21.610   1.807  38.971  1.00 88.69           C  
+ATOM    608  C   GLY    44     -21.697   2.771  37.782  1.00 88.69           C  
+ATOM    609  O   GLY    44     -21.272   2.444  36.673  1.00 88.69           O  
+ATOM    613  N   GLY    45     -22.235   3.974  38.043  1.00 88.05           N  
+ATOM    614  CA  GLY    45     -22.410   5.046  37.060  1.00 88.05           C  
+ATOM    615  C   GLY    45     -23.659   4.866  36.177  1.00 88.05           C  
+ATOM    616  O   GLY    45     -23.960   5.766  35.394  1.00 88.05           O  
+ATOM    620  N   TYR    46     -24.382   3.739  36.300  1.00 92.92           N  
+ATOM    621  CA  TYR    46     -25.594   3.428  35.543  1.00 92.92           C  
+ATOM    622  C   TYR    46     -26.830   3.545  36.438  1.00 92.92           C  
+ATOM    623  O   TYR    46     -26.756   3.292  37.642  1.00 92.92           O  
+ATOM    624  CB  TYR    46     -25.490   1.996  34.986  1.00 92.92           C  
+ATOM    625  CG  TYR    46     -24.372   1.797  33.981  1.00 92.92           C  
+ATOM    626  CD1 TYR    46     -24.454   2.389  32.704  1.00 92.92           C  
+ATOM    627  CD2 TYR    46     -23.234   1.043  34.331  1.00 92.92           C  
+ATOM    628  CE1 TYR    46     -23.391   2.247  31.791  1.00 92.92           C  
+ATOM    629  CE2 TYR    46     -22.176   0.893  33.416  1.00 92.92           C  
+ATOM    630  OH  TYR    46     -21.217   1.373  31.267  1.00 92.92           O  
+ATOM    631  CZ  TYR    46     -22.250   1.502  32.148  1.00 92.92           C  
+ATOM    641  N   SER    47     -27.956   3.881  35.797  1.00 93.03           N  
+ATOM    642  CA  SER    47     -29.284   3.935  36.395  1.00 93.03           C  
+ATOM    643  C   SER    47     -30.263   3.069  35.585  1.00 93.03           C  
+ATOM    644  O   SER    47     -29.949   2.630  34.476  1.00 93.03           O  
+ATOM    645  CB  SER    47     -29.721   5.413  36.515  1.00 93.03           C  
+ATOM    646  OG  SER    47     -30.005   6.000  35.259  1.00 93.03           O  
+ATOM    652  N   SER    48     -31.437   2.842  36.183  1.00 94.81           N  
+ATOM    653  CA  SER    48     -32.536   2.071  35.619  1.00 94.81           C  
+ATOM    654  C   SER    48     -33.855   2.819  35.857  1.00 94.81           C  
+ATOM    655  O   SER    48     -33.985   3.539  36.849  1.00 94.81           O  
+ATOM    656  CB  SER    48     -32.542   0.686  36.291  1.00 94.81           C  
+ATOM    657  OG  SER    48     -33.533  -0.150  35.735  1.00 94.81           O  
+ATOM    663  N   GLN    49     -34.822   2.592  34.954  1.00 92.90           N  
+ATOM    664  CA  GLN    49     -36.188   3.117  35.032  1.00 92.90           C  
+ATOM    665  C   GLN    49     -37.089   2.350  36.022  1.00 92.90           C  
+ATOM    666  O   GLN    49     -38.224   2.777  36.238  1.00 92.90           O  
+ATOM    667  CB  GLN    49     -36.818   3.093  33.618  1.00 92.90           C  
+ATOM    668  CG  GLN    49     -36.049   3.870  32.527  1.00 92.90           C  
+ATOM    669  CD  GLN    49     -35.812   5.352  32.835  1.00 92.90           C  
+ATOM    670  NE2 GLN    49     -34.728   5.907  32.290  1.00 92.90           N  
+ATOM    671  OE1 GLN    49     -36.603   5.995  33.524  1.00 92.90           O  
+ATOM    680  N   GLY    50     -36.592   1.241  36.597  1.00 94.04           N  
+ATOM    681  CA  GLY    50     -37.358   0.364  37.477  1.00 94.04           C  
+ATOM    682  C   GLY    50     -38.198  -0.621  36.650  1.00 94.04           C  
+ATOM    683  O   GLY    50     -38.043  -0.731  35.431  1.00 94.04           O  
+ATOM    687  N   LEU    51     -39.070  -1.366  37.343  1.00 95.52           N  
+ATOM    688  CA  LEU    51     -39.894  -2.424  36.767  1.00 95.52           C  
+ATOM    689  C   LEU    51     -41.278  -2.391  37.423  1.00 95.52           C  
+ATOM    690  O   LEU    51     -41.359  -2.443  38.648  1.00 95.52           O  
+ATOM    691  CB  LEU    51     -39.192  -3.782  36.996  1.00 95.52           C  
+ATOM    692  CG  LEU    51     -39.741  -4.931  36.131  1.00 95.52           C  
+ATOM    693  CD1 LEU    51     -39.452  -4.704  34.635  1.00 95.52           C  
+ATOM    694  CD2 LEU    51     -39.178  -6.277  36.608  1.00 95.52           C  
+ATOM    706  N   ARG    52     -42.338  -2.334  36.602  1.00 95.32           N  
+ATOM    707  CA  ARG    52     -43.720  -2.332  37.075  1.00 95.32           C  
+ATOM    708  C   ARG    52     -44.605  -3.098  36.084  1.00 95.32           C  
+ATOM    709  O   ARG    52     -44.604  -2.774  34.896  1.00 95.32           O  
+ATOM    710  CB  ARG    52     -44.189  -0.886  37.344  1.00 95.32           C  
+ATOM    711  CG  ARG    52     -45.594  -0.792  37.966  1.00 95.32           C  
+ATOM    712  CD  ARG    52     -46.001   0.651  38.292  1.00 95.32           C  
+ATOM    713  NE  ARG    52     -47.247   0.694  39.069  1.00 95.32           N  
+ATOM    714  NH1 ARG    52     -47.507   3.021  39.024  1.00 95.32           N  
+ATOM    715  NH2 ARG    52     -49.057   1.693  40.113  1.00 95.32           N  
+ATOM    716  CZ  ARG    52     -47.931   1.804  39.397  1.00 95.32           C  
+ATOM    730  N   GLY    53     -45.334  -4.096  36.607  1.00 93.40           N  
+ATOM    731  CA  GLY    53     -46.161  -5.023  35.835  1.00 93.40           C  
+ATOM    732  C   GLY    53     -45.647  -6.457  36.031  1.00 93.40           C  
+ATOM    733  O   GLY    53     -44.679  -6.698  36.756  1.00 93.40           O  
+ATOM    737  N   SER    54     -46.329  -7.414  35.379  1.00 95.02           N  
+ATOM    738  CA  SER    54     -46.019  -8.843  35.438  1.00 95.02           C  
+ATOM    739  C   SER    54     -44.970  -9.232  34.388  1.00 95.02           C  
+ATOM    740  O   SER    54     -45.184  -8.988  33.200  1.00 95.02           O  
+ATOM    741  CB  SER    54     -47.312  -9.662  35.266  1.00 95.02           C  
+ATOM    742  OG  SER    54     -48.044  -9.670  36.475  1.00 95.02           O  
+ATOM    748  N   PHE    55     -43.867  -9.840  34.854  1.00 93.54           N  
+ATOM    749  CA  PHE    55     -42.753 -10.307  34.027  1.00 93.54           C  
+ATOM    750  C   PHE    55     -42.236 -11.640  34.576  1.00 93.54           C  
+ATOM    751  O   PHE    55     -42.321 -11.879  35.780  1.00 93.54           O  
+ATOM    752  CB  PHE    55     -41.595  -9.281  34.057  1.00 93.54           C  
+ATOM    753  CG  PHE    55     -41.931  -7.898  33.537  1.00 93.54           C  
+ATOM    754  CD1 PHE    55     -42.026  -7.662  32.150  1.00 93.54           C  
+ATOM    755  CD2 PHE    55     -42.309  -6.879  34.435  1.00 93.54           C  
+ATOM    756  CE1 PHE    55     -42.431  -6.417  31.686  1.00 93.54           C  
+ATOM    757  CE2 PHE    55     -42.715  -5.646  33.950  1.00 93.54           C  
+ATOM    758  CZ  PHE    55     -42.770  -5.412  32.583  1.00 93.54           C  
+ATOM    768  N   THR    56     -41.625 -12.450  33.697  1.00 94.82           N  
+ATOM    769  CA  THR    56     -40.729 -13.542  34.095  1.00 94.82           C  
+ATOM    770  C   THR    56     -39.374 -12.973  34.588  1.00 94.82           C  
+ATOM    771  O   THR    56     -39.145 -11.765  34.492  1.00 94.82           O  
+ATOM    772  CB  THR    56     -40.493 -14.541  32.927  1.00 94.82           C  
+ATOM    773  CG2 THR    56     -41.783 -15.007  32.234  1.00 94.82           C  
+ATOM    774  OG1 THR    56     -39.551 -14.100  31.966  1.00 94.82           O  
+ATOM    782  N   VAL    57     -38.499 -13.839  35.127  1.00 94.34           N  
+ATOM    783  CA  VAL    57     -37.200 -13.428  35.671  1.00 94.34           C  
+ATOM    784  C   VAL    57     -36.256 -12.849  34.595  1.00 94.34           C  
+ATOM    785  O   VAL    57     -35.651 -11.802  34.829  1.00 94.34           O  
+ATOM    786  CB  VAL    57     -36.486 -14.586  36.418  1.00 94.34           C  
+ATOM    787  CG1 VAL    57     -35.061 -14.255  36.895  1.00 94.34           C  
+ATOM    788  CG2 VAL    57     -37.322 -15.069  37.617  1.00 94.34           C  
+ATOM    798  N   GLN    58     -36.187 -13.521  33.432  1.00 92.50           N  
+ATOM    799  CA  GLN    58     -35.397 -13.101  32.273  1.00 92.50           C  
+ATOM    800  C   GLN    58     -35.913 -11.803  31.624  1.00 92.50           C  
+ATOM    801  O   GLN    58     -35.097 -10.955  31.266  1.00 92.50           O  
+ATOM    802  CB  GLN    58     -35.337 -14.242  31.242  1.00 92.50           C  
+ATOM    803  CG  GLN    58     -34.554 -15.479  31.731  1.00 92.50           C  
+ATOM    804  CD  GLN    58     -34.453 -16.586  30.677  1.00 92.50           C  
+ATOM    805  NE2 GLN    58     -33.700 -17.644  30.979  1.00 92.50           N  
+ATOM    806  OE1 GLN    58     -35.048 -16.502  29.604  1.00 92.50           O  
+ATOM    815  N   GLN    59     -37.248 -11.658  31.526  1.00 93.62           N  
+ATOM    816  CA  GLN    59     -37.927 -10.444  31.058  1.00 93.62           C  
+ATOM    817  C   GLN    59     -37.704  -9.231  31.975  1.00 93.62           C  
+ATOM    818  O   GLN    59     -37.566  -8.116  31.473  1.00 93.62           O  
+ATOM    819  CB  GLN    59     -39.438 -10.711  30.926  1.00 93.62           C  
+ATOM    820  CG  GLN    59     -39.823 -11.604  29.734  1.00 93.62           C  
+ATOM    821  CD  GLN    59     -41.323 -11.914  29.691  1.00 93.62           C  
+ATOM    822  NE2 GLN    59     -41.788 -12.463  28.568  1.00 93.62           N  
+ATOM    823  OE1 GLN    59     -42.055 -11.681  30.652  1.00 93.62           O  
+ATOM    832  N   GLY    60     -37.670  -9.483  33.295  1.00 95.26           N  
+ATOM    833  CA  GLY    60     -37.473  -8.473  34.325  1.00 95.26           C  
+ATOM    834  C   GLY    60     -36.041  -7.930  34.283  1.00 95.26           C  
+ATOM    835  O   GLY    60     -35.867  -6.715  34.245  1.00 95.26           O  
+ATOM    839  N   LEU    61     -35.032  -8.819  34.226  1.00 95.83           N  
+ATOM    840  CA  LEU    61     -33.613  -8.470  34.091  1.00 95.83           C  
+ATOM    841  C   LEU    61     -33.300  -7.708  32.794  1.00 95.83           C  
+ATOM    842  O   LEU    61     -32.582  -6.713  32.856  1.00 95.83           O  
+ATOM    843  CB  LEU    61     -32.742  -9.742  34.186  1.00 95.83           C  
+ATOM    844  CG  LEU    61     -32.600 -10.296  35.618  1.00 95.83           C  
+ATOM    845  CD1 LEU    61     -32.023 -11.726  35.623  1.00 95.83           C  
+ATOM    846  CD2 LEU    61     -31.800  -9.345  36.534  1.00 95.83           C  
+ATOM    858  N   ALA    62     -33.868  -8.158  31.661  1.00 93.41           N  
+ATOM    859  CA  ALA    62     -33.706  -7.534  30.346  1.00 93.41           C  
+ATOM    860  C   ALA    62     -34.255  -6.099  30.265  1.00 93.41           C  
+ATOM    861  O   ALA    62     -33.641  -5.266  29.599  1.00 93.41           O  
+ATOM    862  CB  ALA    62     -34.362  -8.424  29.280  1.00 93.41           C  
+ATOM    868  N   ARG    63     -35.376  -5.832  30.959  1.00 93.52           N  
+ATOM    869  CA  ARG    63     -36.011  -4.516  31.021  1.00 93.52           C  
+ATOM    870  C   ARG    63     -35.258  -3.532  31.938  1.00 93.52           C  
+ATOM    871  O   ARG    63     -35.177  -2.351  31.602  1.00 93.52           O  
+ATOM    872  CB  ARG    63     -37.494  -4.689  31.421  1.00 93.52           C  
+ATOM    873  CG  ARG    63     -38.353  -3.407  31.382  1.00 93.52           C  
+ATOM    874  CD  ARG    63     -38.354  -2.732  30.000  1.00 93.52           C  
+ATOM    875  NE  ARG    63     -39.339  -1.647  29.910  1.00 93.52           N  
+ATOM    876  NH1 ARG    63     -38.678  -0.902  27.791  1.00 93.52           N  
+ATOM    877  NH2 ARG    63     -40.400   0.155  28.915  1.00 93.52           N  
+ATOM    878  CZ  ARG    63     -39.467  -0.803  28.871  1.00 93.52           C  
+ATOM    892  N   LEU    64     -34.700  -4.035  33.054  1.00 95.75           N  
+ATOM    893  CA  LEU    64     -33.883  -3.268  34.001  1.00 95.75           C  
+ATOM    894  C   LEU    64     -32.514  -2.855  33.428  1.00 95.75           C  
+ATOM    895  O   LEU    64     -31.992  -1.811  33.820  1.00 95.75           O  
+ATOM    896  CB  LEU    64     -33.685  -4.095  35.291  1.00 95.75           C  
+ATOM    897  CG  LEU    64     -34.963  -4.256  36.141  1.00 95.75           C  
+ATOM    898  CD1 LEU    64     -34.764  -5.301  37.252  1.00 95.75           C  
+ATOM    899  CD2 LEU    64     -35.466  -2.917  36.692  1.00 95.75           C  
+ATOM    911  N   LEU    65     -31.973  -3.675  32.515  1.00 95.36           N  
+ATOM    912  CA  LEU    65     -30.663  -3.502  31.886  1.00 95.36           C  
+ATOM    913  C   LEU    65     -30.745  -2.855  30.490  1.00 95.36           C  
+ATOM    914  O   LEU    65     -29.699  -2.701  29.863  1.00 95.36           O  
+ATOM    915  CB  LEU    65     -29.991  -4.892  31.794  1.00 95.36           C  
+ATOM    916  CG  LEU    65     -29.604  -5.515  33.154  1.00 95.36           C  
+ATOM    917  CD1 LEU    65     -29.328  -7.024  33.019  1.00 95.36           C  
+ATOM    918  CD2 LEU    65     -28.446  -4.761  33.837  1.00 95.36           C  
+ATOM    930  N   ALA    66     -31.955  -2.496  30.021  1.00 89.10           N  
+ATOM    931  CA  ALA    66     -32.235  -1.993  28.671  1.00 89.10           C  
+ATOM    932  C   ALA    66     -31.460  -0.728  28.251  1.00 89.10           C  
+ATOM    933  O   ALA    66     -31.107  -0.614  27.078  1.00 89.10           O  
+ATOM    934  CB  ALA    66     -33.748  -1.759  28.534  1.00 89.10           C  
+ATOM    940  N   ASP    67     -31.197   0.175  29.212  1.00 85.51           N  
+ATOM    941  CA  ASP    67     -30.489   1.449  29.012  1.00 85.51           C  
+ATOM    942  C   ASP    67     -28.984   1.359  29.358  1.00 85.51           C  
+ATOM    943  O   ASP    67     -28.338   2.400  29.481  1.00 85.51           O  
+ATOM    944  CB  ASP    67     -31.158   2.628  29.774  1.00 85.51           C  
+ATOM    945  CG  ASP    67     -32.669   2.796  29.561  1.00 85.51           C  
+ATOM    946  OD1 ASP    67     -33.179   2.334  28.516  1.00 85.51           O  
+ATOM    947  OD2 ASP    67     -33.282   3.464  30.423  1.00 85.51           O  
+ATOM    952  N   THR    68     -28.450   0.136  29.519  1.00 91.00           N  
+ATOM    953  CA  THR    68     -27.072  -0.142  29.933  1.00 91.00           C  
+ATOM    954  C   THR    68     -26.424  -1.161  28.958  1.00 91.00           C  
+ATOM    955  O   THR    68     -27.153  -1.929  28.327  1.00 91.00           O  
+ATOM    956  CB  THR    68     -27.041  -0.706  31.391  1.00 91.00           C  
+ATOM    957  CG2 THR    68     -27.943   0.051  32.382  1.00 91.00           C  
+ATOM    958  OG1 THR    68     -27.295  -2.096  31.477  1.00 91.00           O  
+ATOM    966  N   PRO    69     -25.072  -1.191  28.867  1.00 89.88           N  
+ATOM    967  CA  PRO    69     -24.352  -2.172  28.028  1.00 89.88           C  
+ATOM    968  C   PRO    69     -24.182  -3.565  28.680  1.00 89.88           C  
+ATOM    969  O   PRO    69     -23.263  -4.286  28.296  1.00 89.88           O  
+ATOM    970  CB  PRO    69     -23.007  -1.466  27.781  1.00 89.88           C  
+ATOM    971  CG  PRO    69     -22.747  -0.713  29.073  1.00 89.88           C  
+ATOM    972  CD  PRO    69     -24.139  -0.242  29.482  1.00 89.88           C  
+ATOM    980  N   LEU    70     -25.043  -3.916  29.650  1.00 92.95           N  
+ATOM    981  CA  LEU    70     -24.981  -5.152  30.428  1.00 92.95           C  
+ATOM    982  C   LEU    70     -26.148  -6.087  30.068  1.00 92.95           C  
+ATOM    983  O   LEU    70     -27.172  -5.635  29.555  1.00 92.95           O  
+ATOM    984  CB  LEU    70     -25.046  -4.802  31.934  1.00 92.95           C  
+ATOM    985  CG  LEU    70     -23.952  -3.837  32.448  1.00 92.95           C  
+ATOM    986  CD1 LEU    70     -24.229  -3.439  33.910  1.00 92.95           C  
+ATOM    987  CD2 LEU    70     -22.528  -4.395  32.259  1.00 92.95           C  
+ATOM    999  N   GLU    71     -25.974  -7.377  30.396  1.00 94.04           N  
+ATOM   1000  CA  GLU    71     -26.994  -8.421  30.299  1.00 94.04           C  
+ATOM   1001  C   GLU    71     -26.755  -9.467  31.400  1.00 94.04           C  
+ATOM   1002  O   GLU    71     -25.610  -9.689  31.799  1.00 94.04           O  
+ATOM   1003  CB  GLU    71     -26.999  -9.037  28.880  1.00 94.04           C  
+ATOM   1004  CG  GLU    71     -25.748  -9.869  28.510  1.00 94.04           C  
+ATOM   1005  CD  GLU    71     -25.779 -10.443  27.091  1.00 94.04           C  
+ATOM   1006  OE1 GLU    71     -24.797 -11.142  26.760  1.00 94.04           O  
+ATOM   1007  OE2 GLU    71     -26.755 -10.185  26.355  1.00 94.04           O  
+ATOM   1014  N   ALA    72     -27.847 -10.103  31.854  1.00 94.00           N  
+ATOM   1015  CA  ALA    72     -27.825 -11.161  32.862  1.00 94.00           C  
+ATOM   1016  C   ALA    72     -27.938 -12.529  32.175  1.00 94.00           C  
+ATOM   1017  O   ALA    72     -29.007 -12.871  31.668  1.00 94.00           O  
+ATOM   1018  CB  ALA    72     -28.980 -10.933  33.849  1.00 94.00           C  
+ATOM   1024  N   GLU    73     -26.828 -13.282  32.179  1.00 93.08           N  
+ATOM   1025  CA  GLU    73     -26.740 -14.642  31.652  1.00 93.08           C  
+ATOM   1026  C   GLU    73     -27.243 -15.648  32.699  1.00 93.08           C  
+ATOM   1027  O   GLU    73     -26.685 -15.700  33.795  1.00 93.08           O  
+ATOM   1028  CB  GLU    73     -25.277 -14.919  31.241  1.00 93.08           C  
+ATOM   1029  CG  GLU    73     -25.033 -16.333  30.666  1.00 93.08           C  
+ATOM   1030  CD  GLU    73     -23.584 -16.577  30.242  1.00 93.08           C  
+ATOM   1031  OE1 GLU    73     -23.402 -17.369  29.292  1.00 93.08           O  
+ATOM   1032  OE2 GLU    73     -22.678 -15.972  30.857  1.00 93.08           O  
+ATOM   1039  N   ASP    74     -28.260 -16.444  32.327  1.00 92.91           N  
+ATOM   1040  CA  ASP    74     -28.827 -17.517  33.149  1.00 92.91           C  
+ATOM   1041  C   ASP    74     -27.849 -18.707  33.202  1.00 92.91           C  
+ATOM   1042  O   ASP    74     -27.352 -19.134  32.159  1.00 92.91           O  
+ATOM   1043  CB  ASP    74     -30.209 -17.950  32.594  1.00 92.91           C  
+ATOM   1044  CG  ASP    74     -31.078 -18.797  33.538  1.00 92.91           C  
+ATOM   1045  OD1 ASP    74     -30.622 -19.136  34.652  1.00 92.91           O  
+ATOM   1046  OD2 ASP    74     -32.217 -19.089  33.114  1.00 92.91           O  
+ATOM   1051  N   GLN    75     -27.617 -19.220  34.420  1.00 91.23           N  
+ATOM   1052  CA  GLN    75     -26.762 -20.377  34.692  1.00 91.23           C  
+ATOM   1053  C   GLN    75     -27.566 -21.691  34.797  1.00 91.23           C  
+ATOM   1054  O   GLN    75     -26.951 -22.756  34.852  1.00 91.23           O  
+ATOM   1055  CB  GLN    75     -25.954 -20.104  35.980  1.00 91.23           C  
+ATOM   1056  CG  GLN    75     -25.118 -18.802  35.972  1.00 91.23           C  
+ATOM   1057  CD  GLN    75     -24.138 -18.705  34.798  1.00 91.23           C  
+ATOM   1058  NE2 GLN    75     -24.254 -17.651  33.987  1.00 91.23           N  
+ATOM   1059  OE1 GLN    75     -23.276 -19.564  34.634  1.00 91.23           O  
+ATOM   1068  N   GLY    76     -28.909 -21.607  34.789  1.00 83.41           N  
+ATOM   1069  CA  GLY    76     -29.825 -22.747  34.698  1.00 83.41           C  
+ATOM   1070  C   GLY    76     -30.191 -23.362  36.060  1.00 83.41           C  
+ATOM   1071  O   GLY    76     -31.094 -24.196  36.105  1.00 83.41           O  
+ATOM   1075  N   ASP    77     -29.527 -22.956  37.155  1.00 84.54           N  
+ATOM   1076  CA  ASP    77     -29.799 -23.386  38.537  1.00 84.54           C  
+ATOM   1077  C   ASP    77     -30.674 -22.366  39.302  1.00 84.54           C  
+ATOM   1078  O   ASP    77     -30.968 -22.591  40.476  1.00 84.54           O  
+ATOM   1079  CB  ASP    77     -28.498 -23.695  39.332  1.00 84.54           C  
+ATOM   1080  CG  ASP    77     -27.404 -22.617  39.315  1.00 84.54           C  
+ATOM   1081  OD1 ASP    77     -27.635 -21.533  38.734  1.00 84.54           O  
+ATOM   1082  OD2 ASP    77     -26.343 -22.891  39.915  1.00 84.54           O  
+ATOM   1087  N   GLY    78     -31.057 -21.262  38.638  1.00 82.56           N  
+ATOM   1088  CA  GLY    78     -31.772 -20.137  39.235  1.00 82.56           C  
+ATOM   1089  C   GLY    78     -30.812 -19.002  39.622  1.00 82.56           C  
+ATOM   1090  O   GLY    78     -31.293 -17.956  40.057  1.00 82.56           O  
+ATOM   1094  N   SER    79     -29.485 -19.173  39.452  1.00 90.95           N  
+ATOM   1095  CA  SER    79     -28.506 -18.093  39.559  1.00 90.95           C  
+ATOM   1096  C   SER    79     -28.267 -17.450  38.182  1.00 90.95           C  
+ATOM   1097  O   SER    79     -28.432 -18.095  37.146  1.00 90.95           O  
+ATOM   1098  CB  SER    79     -27.212 -18.591  40.248  1.00 90.95           C  
+ATOM   1099  OG  SER    79     -26.290 -19.215  39.378  1.00 90.95           O  
+ATOM   1105  N   PHE    80     -27.891 -16.168  38.226  1.00 95.24           N  
+ATOM   1106  CA  PHE    80     -27.614 -15.314  37.081  1.00 95.24           C  
+ATOM   1107  C   PHE    80     -26.266 -14.618  37.292  1.00 95.24           C  
+ATOM   1108  O   PHE    80     -25.924 -14.285  38.428  1.00 95.24           O  
+ATOM   1109  CB  PHE    80     -28.748 -14.278  36.931  1.00 95.24           C  
+ATOM   1110  CG  PHE    80     -30.044 -14.810  36.346  1.00 95.24           C  
+ATOM   1111  CD1 PHE    80     -30.302 -14.676  34.966  1.00 95.24           C  
+ATOM   1112  CD2 PHE    80     -30.937 -15.562  37.139  1.00 95.24           C  
+ATOM   1113  CE1 PHE    80     -31.459 -15.215  34.422  1.00 95.24           C  
+ATOM   1114  CE2 PHE    80     -32.072 -16.121  36.569  1.00 95.24           C  
+ATOM   1115  CZ  PHE    80     -32.339 -15.937  35.218  1.00 95.24           C  
+ATOM   1125  N   VAL    81     -25.537 -14.390  36.192  1.00 94.39           N  
+ATOM   1126  CA  VAL    81     -24.264 -13.676  36.185  1.00 94.39           C  
+ATOM   1127  C   VAL    81     -24.399 -12.467  35.256  1.00 94.39           C  
+ATOM   1128  O   VAL    81     -24.659 -12.636  34.064  1.00 94.39           O  
+ATOM   1129  CB  VAL    81     -23.095 -14.579  35.692  1.00 94.39           C  
+ATOM   1130  CG1 VAL    81     -21.770 -13.827  35.430  1.00 94.39           C  
+ATOM   1131  CG2 VAL    81     -22.836 -15.728  36.682  1.00 94.39           C  
+ATOM   1141  N   LEU    82     -24.194 -11.271  35.828  1.00 93.97           N  
+ATOM   1142  CA  LEU    82     -24.134 -10.020  35.087  1.00 93.97           C  
+ATOM   1143  C   LEU    82     -22.786  -9.916  34.360  1.00 93.97           C  
+ATOM   1144  O   LEU    82     -21.737 -10.087  34.983  1.00 93.97           O  
+ATOM   1145  CB  LEU    82     -24.379  -8.833  36.048  1.00 93.97           C  
+ATOM   1146  CG  LEU    82     -24.816  -7.537  35.332  1.00 93.97           C  
+ATOM   1147  CD1 LEU    82     -26.228  -7.689  34.733  1.00 93.97           C  
+ATOM   1148  CD2 LEU    82     -24.734  -6.310  36.257  1.00 93.97           C  
+ATOM   1160  N   ARG    83     -22.858  -9.646  33.053  1.00 91.57           N  
+ATOM   1161  CA  ARG    83     -21.716  -9.471  32.164  1.00 91.57           C  
+ATOM   1162  C   ARG    83     -22.001  -8.295  31.223  1.00 91.57           C  
+ATOM   1163  O   ARG    83     -23.162  -7.919  31.055  1.00 91.57           O  
+ATOM   1164  CB  ARG    83     -21.454 -10.790  31.394  1.00 91.57           C  
+ATOM   1165  CG  ARG    83     -22.492 -11.169  30.313  1.00 91.57           C  
+ATOM   1166  CD  ARG    83     -22.150 -12.494  29.616  1.00 91.57           C  
+ATOM   1167  NE  ARG    83     -22.941 -12.682  28.393  1.00 91.57           N  
+ATOM   1168  NH1 ARG    83     -22.170 -14.833  27.881  1.00 91.57           N  
+ATOM   1169  NH2 ARG    83     -23.690 -13.766  26.501  1.00 91.57           N  
+ATOM   1170  CZ  ARG    83     -22.927 -13.765  27.599  1.00 91.57           C  
+ATOM   1184  N   GLU    84     -20.946  -7.779  30.573  1.00 86.17           N  
+ATOM   1185  CA  GLU    84     -21.089  -6.872  29.436  1.00 86.17           C  
+ATOM   1186  C   GLU    84     -21.683  -7.624  28.236  1.00 86.17           C  
+ATOM   1187  O   GLU    84     -21.159  -8.671  27.850  1.00 86.17           O  
+ATOM   1188  CB  GLU    84     -19.736  -6.233  29.071  1.00 86.17           C  
+ATOM   1189  CG  GLU    84     -19.218  -5.256  30.146  1.00 86.17           C  
+ATOM   1190  CD  GLU    84     -17.921  -4.539  29.759  1.00 86.17           C  
+ATOM   1191  OE1 GLU    84     -17.641  -3.508  30.409  1.00 86.17           O  
+ATOM   1192  OE2 GLU    84     -17.227  -5.022  28.836  1.00 86.17           O  
+ATOM   1199  N   ALA    85     -22.766  -7.064  27.678  1.00 78.21           N  
+ATOM   1200  CA  ALA    85     -23.415  -7.541  26.463  1.00 78.21           C  
+ATOM   1201  C   ALA    85     -22.483  -7.317  25.255  1.00 78.21           C  
+ATOM   1202  O   ALA    85     -21.914  -6.227  25.155  1.00 78.21           O  
+ATOM   1203  CB  ALA    85     -24.724  -6.756  26.291  1.00 78.21           C  
+ATOM   1209  N   PRO    86     -22.302  -8.344  24.390  1.00 64.41           N  
+ATOM   1210  CA  PRO    86     -21.376  -8.257  23.248  1.00 64.41           C  
+ATOM   1211  C   PRO    86     -21.794  -7.162  22.254  1.00 64.41           C  
+ATOM   1212  O   PRO    86     -22.948  -7.146  21.822  1.00 64.41           O  
+ATOM   1213  CB  PRO    86     -21.418  -9.665  22.630  1.00 64.41           C  
+ATOM   1214  CG  PRO    86     -22.778 -10.223  23.017  1.00 64.41           C  
+ATOM   1215  CD  PRO    86     -23.013  -9.625  24.399  1.00 64.41           C  
+ATOM   1223  N   ALA    87     -20.851  -6.247  21.964  1.00 48.40           N  
+ATOM   1224  CA  ALA    87     -21.027  -5.106  21.064  1.00 48.40           C  
+ATOM   1225  C   ALA    87     -21.523  -5.543  19.680  1.00 48.40           C  
+ATOM   1226  O   ALA    87     -20.945  -6.460  19.095  1.00 48.40           O  
+ATOM   1227  CB  ALA    87     -19.698  -4.343  20.952  1.00 48.40           C  
+ATOM   1233  N   LYS    88     -22.618  -4.913  19.227  1.00 45.52           N  
+ATOM   1234  CA  LYS    88     -23.343  -5.270  18.009  1.00 45.52           C  
+ATOM   1235  C   LYS    88     -22.579  -4.848  16.742  1.00 45.52           C  
+ATOM   1236  O   LYS    88     -22.902  -3.820  16.146  1.00 45.52           O  
+ATOM   1237  CB  LYS    88     -24.769  -4.672  18.066  1.00 45.52           C  
+ATOM   1238  CG  LYS    88     -25.665  -5.307  19.145  1.00 45.52           C  
+ATOM   1239  CD  LYS    88     -27.112  -4.792  19.077  1.00 45.52           C  
+ATOM   1240  CE  LYS    88     -28.031  -5.456  20.112  1.00 45.52           C  
+ATOM   1241  NZ  LYS    88     -29.416  -4.973  19.984  1.00 45.52           N  
+ATOM   1255  N   ASP    89     -21.589  -5.672  16.350  1.00 36.75           N  
+ATOM   1256  CA  ASP    89     -20.886  -5.590  15.068  1.00 36.75           C  
+ATOM   1257  C   ASP    89     -21.864  -5.920  13.930  1.00 36.75           C  
+ATOM   1258  O   ASP    89     -22.381  -7.036  13.865  1.00 36.75           O  
+ATOM   1259  CB  ASP    89     -19.606  -6.462  14.982  1.00 36.75           C  
+ATOM   1260  CG  ASP    89     -18.522  -6.175  16.033  1.00 36.75           C  
+ATOM   1261  OD1 ASP    89     -18.644  -5.169  16.767  1.00 36.75           O  
+ATOM   1262  OD2 ASP    89     -17.539  -6.948  16.041  1.00 36.75           O  
+ATOM   1267  N   GLY    90     -22.122  -4.905  13.098  1.00 30.38           N  
+ATOM   1268  CA  GLY    90     -23.238  -4.853  12.166  1.00 30.38           C  
+ATOM   1269  C   GLY    90     -23.852  -3.478  12.404  1.00 30.38           C  
+ATOM   1270  O   GLY    90     -24.806  -3.350  13.173  1.00 30.38           O  
+ATOM   1274  N   ASP    91     -23.246  -2.455  11.775  1.00 31.36           N  
+ATOM   1275  CA  ASP    91     -23.558  -1.036  11.947  1.00 31.36           C  
+ATOM   1276  C   ASP    91     -24.921  -0.642  11.357  1.00 31.36           C  
+ATOM   1277  O   ASP    91     -24.993  -0.166  10.224  1.00 31.36           O  
+ATOM   1278  CB  ASP    91     -22.442  -0.091  11.424  1.00 31.36           C  
+ATOM   1279  CG  ASP    91     -21.051  -0.313  12.029  1.00 31.36           C  
+ATOM   1280  OD1 ASP    91     -20.975  -0.867  13.148  1.00 31.36           O  
+ATOM   1281  OD2 ASP    91     -20.083   0.154  11.390  1.00 31.36           O  
+ATOM   1286  N   VAL    92     -25.967  -0.770  12.187  1.00 31.16           N  
+ATOM   1287  CA  VAL    92     -27.183   0.027  12.070  1.00 31.16           C  
+ATOM   1288  C   VAL    92     -26.818   1.443  12.552  1.00 31.16           C  
+ATOM   1289  O   VAL    92     -26.493   1.604  13.730  1.00 31.16           O  
+ATOM   1290  CB  VAL    92     -28.334  -0.547  12.950  1.00 31.16           C  
+ATOM   1291  CG1 VAL    92     -29.571   0.373  13.057  1.00 31.16           C  
+ATOM   1292  CG2 VAL    92     -28.770  -1.937  12.452  1.00 31.16           C  
+ATOM   1302  N   LEU    93     -26.817   2.413  11.619  1.00 32.47           N  
+ATOM   1303  CA  LEU    93     -26.484   3.819  11.869  1.00 32.47           C  
+ATOM   1304  C   LEU    93     -27.575   4.465  12.734  1.00 32.47           C  
+ATOM   1305  O   LEU    93     -28.545   5.011  12.208  1.00 32.47           O  
+ATOM   1306  CB  LEU    93     -26.288   4.558  10.522  1.00 32.47           C  
+ATOM   1307  CG  LEU    93     -24.961   4.225   9.800  1.00 32.47           C  
+ATOM   1308  CD1 LEU    93     -24.976   4.746   8.345  1.00 32.47           C  
+ATOM   1309  CD2 LEU    93     -23.726   4.722  10.586  1.00 32.47           C  
+ATOM   1321  N   ASN    94     -27.401   4.321  14.057  1.00 25.95           N  
+ATOM   1322  CA  ASN    94     -28.349   4.714  15.087  1.00 25.95           C  
+ATOM   1323  C   ASN    94     -28.279   6.233  15.287  1.00 25.95           C  
+ATOM   1324  O   ASN    94     -27.432   6.719  16.038  1.00 25.95           O  
+ATOM   1325  CB  ASN    94     -28.036   3.912  16.375  1.00 25.95           C  
+ATOM   1326  CG  ASN    94     -29.149   3.939  17.429  1.00 25.95           C  
+ATOM   1327  ND2 ASN    94     -28.791   3.672  18.686  1.00 25.95           N  
+ATOM   1328  OD1 ASN    94     -30.316   4.173  17.123  1.00 25.95           O  
+ATOM   1335  N   MET    95     -29.164   6.944  14.570  1.00 31.66           N  
+ATOM   1336  CA  MET    95     -29.321   8.393  14.629  1.00 31.66           C  
+ATOM   1337  C   MET    95     -29.788   8.816  16.028  1.00 31.66           C  
+ATOM   1338  O   MET    95     -30.891   8.446  16.431  1.00 31.66           O  
+ATOM   1339  CB  MET    95     -30.326   8.857  13.551  1.00 31.66           C  
+ATOM   1340  CG  MET    95     -29.938   8.474  12.112  1.00 31.66           C  
+ATOM   1341  SD  MET    95     -31.008   9.174  10.823  1.00 31.66           S  
+ATOM   1342  CE  MET    95     -32.557   8.287  11.147  1.00 31.66           C  
+ATOM   1352  N   GLN    96     -28.935   9.578  16.735  1.00 25.48           N  
+ATOM   1353  CA  GLN    96     -29.251  10.168  18.038  1.00 25.48           C  
+ATOM   1354  C   GLN    96     -30.417  11.168  17.952  1.00 25.48           C  
+ATOM   1355  O   GLN    96     -30.665  11.717  16.878  1.00 25.48           O  
+ATOM   1356  CB  GLN    96     -27.993  10.812  18.653  1.00 25.48           C  
+ATOM   1357  CG  GLN    96     -26.951   9.771  19.113  1.00 25.48           C  
+ATOM   1358  CD  GLN    96     -25.799  10.376  19.921  1.00 25.48           C  
+ATOM   1359  NE2 GLN    96     -24.984   9.516  20.534  1.00 25.48           N  
+ATOM   1360  OE1 GLN    96     -25.632  11.593  19.992  1.00 25.48           O  
+ATOM   1369  N   ALA    97     -31.123  11.325  19.084  1.00 26.88           N  
+ATOM   1370  CA  ALA    97     -32.428  11.971  19.220  1.00 26.88           C  
+ATOM   1371  C   ALA    97     -32.487  13.471  18.866  1.00 26.88           C  
+ATOM   1372  O   ALA    97     -32.646  14.313  19.750  1.00 26.88           O  
+ATOM   1373  CB  ALA    97     -32.964  11.685  20.634  1.00 26.88           C  
+ATOM   1379  N   VAL    98     -32.468  13.754  17.555  1.00 35.19           N  
+ATOM   1380  CA  VAL    98     -33.067  14.938  16.949  1.00 35.19           C  
+ATOM   1381  C   VAL    98     -34.591  14.706  16.944  1.00 35.19           C  
+ATOM   1382  O   VAL    98     -35.017  13.624  16.535  1.00 35.19           O  
+ATOM   1383  CB  VAL    98     -32.587  15.111  15.475  1.00 35.19           C  
+ATOM   1384  CG1 VAL    98     -33.321  16.219  14.687  1.00 35.19           C  
+ATOM   1385  CG2 VAL    98     -31.068  15.352  15.402  1.00 35.19           C  
+ATOM   1395  N   GLU    99     -35.367  15.702  17.411  1.00 52.87           N  
+ATOM   1396  CA  GLU    99     -36.836  15.669  17.482  1.00 52.87           C  
+ATOM   1397  C   GLU    99     -37.462  15.339  16.118  1.00 52.87           C  
+ATOM   1398  O   GLU    99     -37.327  16.113  15.170  1.00 52.87           O  
+ATOM   1399  CB  GLU    99     -37.360  17.002  18.061  1.00 52.87           C  
+ATOM   1400  CG  GLU    99     -37.450  17.041  19.602  1.00 52.87           C  
+ATOM   1401  CD  GLU    99     -38.546  16.155  20.208  1.00 52.87           C  
+ATOM   1402  OE1 GLU    99     -38.442  15.887  21.424  1.00 52.87           O  
+ATOM   1403  OE2 GLU    99     -39.476  15.768  19.464  1.00 52.87           O  
+ATOM   1410  N   VAL   100     -38.045  14.135  16.049  1.00 65.53           N  
+ATOM   1411  CA  VAL   100     -38.273  13.393  14.817  1.00 65.53           C  
+ATOM   1412  C   VAL   100     -39.506  13.926  14.056  1.00 65.53           C  
+ATOM   1413  O   VAL   100     -40.633  13.758  14.524  1.00 65.53           O  
+ATOM   1414  CB  VAL   100     -38.443  11.878  15.139  1.00 65.53           C  
+ATOM   1415  CG1 VAL   100     -38.678  11.018  13.893  1.00 65.53           C  
+ATOM   1416  CG2 VAL   100     -37.239  11.309  15.914  1.00 65.53           C  
+ATOM   1426  N   PHE   101     -39.256  14.569  12.902  1.00 83.39           N  
+ATOM   1427  CA  PHE   101     -40.283  15.133  12.022  1.00 83.39           C  
+ATOM   1428  C   PHE   101     -40.896  14.024  11.152  1.00 83.39           C  
+ATOM   1429  O   PHE   101     -40.186  13.451  10.325  1.00 83.39           O  
+ATOM   1430  CB  PHE   101     -39.666  16.228  11.123  1.00 83.39           C  
+ATOM   1431  CG  PHE   101     -39.045  17.415  11.839  1.00 83.39           C  
+ATOM   1432  CD1 PHE   101     -39.851  18.470  12.319  1.00 83.39           C  
+ATOM   1433  CD2 PHE   101     -37.666  17.414  12.143  1.00 83.39           C  
+ATOM   1434  CE1 PHE   101     -39.270  19.516  13.024  1.00 83.39           C  
+ATOM   1435  CE2 PHE   101     -37.108  18.468  12.852  1.00 83.39           C  
+ATOM   1436  CZ  PHE   101     -37.906  19.517  13.286  1.00 83.39           C  
+ATOM   1446  N   ALA   102     -42.198  13.749  11.345  1.00 92.72           N  
+ATOM   1447  CA  ALA   102     -42.957  12.766  10.564  1.00 92.72           C  
+ATOM   1448  C   ALA   102     -43.148  13.181   9.098  1.00 92.72           C  
+ATOM   1449  O   ALA   102     -42.926  12.361   8.207  1.00 92.72           O  
+ATOM   1450  CB  ALA   102     -44.311  12.501  11.241  1.00 92.72           C  
+ATOM   1456  N   LEU   103     -43.536  14.450   8.892  1.00 97.26           N  
+ATOM   1457  CA  LEU   103     -43.810  15.074   7.600  1.00 97.26           C  
+ATOM   1458  C   LEU   103     -42.577  15.062   6.676  1.00 97.26           C  
+ATOM   1459  O   LEU   103     -41.539  15.601   7.055  1.00 97.26           O  
+ATOM   1460  CB  LEU   103     -44.342  16.502   7.883  1.00 97.26           C  
+ATOM   1461  CG  LEU   103     -44.748  17.362   6.663  1.00 97.26           C  
+ATOM   1462  CD1 LEU   103     -45.807  16.683   5.773  1.00 97.26           C  
+ATOM   1463  CD2 LEU   103     -45.199  18.767   7.116  1.00 97.26           C  
+ATOM   1475  N   GLY   104     -42.736  14.452   5.489  1.00 96.00           N  
+ATOM   1476  CA  GLY   104     -41.765  14.427   4.393  1.00 96.00           C  
+ATOM   1477  C   GLY   104     -40.538  13.519   4.600  1.00 96.00           C  
+ATOM   1478  O   GLY   104     -39.672  13.521   3.726  1.00 96.00           O  
+ATOM   1482  N   ASN   105     -40.442  12.759   5.708  1.00 95.43           N  
+ATOM   1483  CA  ASN   105     -39.341  11.821   5.983  1.00 95.43           C  
+ATOM   1484  C   ASN   105     -39.883  10.391   6.079  1.00 95.43           C  
+ATOM   1485  O   ASN   105     -40.984  10.194   6.591  1.00 95.43           O  
+ATOM   1486  CB  ASN   105     -38.650  12.172   7.319  1.00 95.43           C  
+ATOM   1487  CG  ASN   105     -37.908  13.509   7.324  1.00 95.43           C  
+ATOM   1488  ND2 ASN   105     -38.064  14.278   8.401  1.00 95.43           N  
+ATOM   1489  OD1 ASN   105     -37.197  13.841   6.378  1.00 95.43           O  
+ATOM   1496  N   ASN   106     -39.072   9.417   5.624  1.00 92.79           N  
+ATOM   1497  CA  ASN   106     -39.361   7.978   5.703  1.00 92.79           C  
+ATOM   1498  C   ASN   106     -39.442   7.486   7.157  1.00 92.79           C  
+ATOM   1499  O   ASN   106     -40.428   6.844   7.518  1.00 92.79           O  
+ATOM   1500  CB  ASN   106     -38.280   7.164   4.947  1.00 92.79           C  
+ATOM   1501  CG  ASN   106     -38.242   7.409   3.436  1.00 92.79           C  
+ATOM   1502  ND2 ASN   106     -37.107   7.894   2.928  1.00 92.79           N  
+ATOM   1503  OD1 ASN   106     -39.212   7.137   2.735  1.00 92.79           O  
+ATOM   1510  N   LEU   107     -38.396   7.803   7.944  1.00 92.32           N  
+ATOM   1511  CA  LEU   107     -38.160   7.383   9.331  1.00 92.32           C  
+ATOM   1512  C   LEU   107     -38.098   5.847   9.483  1.00 92.32           C  
+ATOM   1513  O   LEU   107     -37.694   5.155   8.546  1.00 92.32           O  
+ATOM   1514  CB  LEU   107     -39.165   8.036  10.315  1.00 92.32           C  
+ATOM   1515  CG  LEU   107     -39.347   9.558  10.195  1.00 92.32           C  
+ATOM   1516  CD1 LEU   107     -40.420  10.010  11.195  1.00 92.32           C  
+ATOM   1517  CD2 LEU   107     -38.024  10.315  10.415  1.00 92.32           C  
+ATOM   1529  N   GLY   108     -38.475   5.352  10.675  1.00 91.35           N  
+ATOM   1530  CA  GLY   108     -38.431   3.945  11.056  1.00 91.35           C  
+ATOM   1531  C   GLY   108     -36.984   3.467  11.205  1.00 91.35           C  
+ATOM   1532  O   GLY   108     -36.060   4.258  11.404  1.00 91.35           O  
+ATOM   1536  N   SER   109     -36.817   2.145  11.099  1.00 92.27           N  
+ATOM   1537  CA  SER   109     -35.530   1.465  11.021  1.00 92.27           C  
+ATOM   1538  C   SER   109     -35.384   0.773   9.657  1.00 92.27           C  
+ATOM   1539  O   SER   109     -36.382   0.418   9.022  1.00 92.27           O  
+ATOM   1540  CB  SER   109     -35.427   0.472  12.199  1.00 92.27           C  
+ATOM   1541  OG  SER   109     -36.330  -0.613  12.079  1.00 92.27           O  
+ATOM   1547  N   THR   110     -34.119   0.556   9.276  1.00 93.61           N  
+ATOM   1548  CA  THR   110     -33.715  -0.378   8.233  1.00 93.61           C  
+ATOM   1549  C   THR   110     -32.696  -1.348   8.856  1.00 93.61           C  
+ATOM   1550  O   THR   110     -31.904  -0.952   9.716  1.00 93.61           O  
+ATOM   1551  CB  THR   110     -33.075   0.333   7.005  1.00 93.61           C  
+ATOM   1552  CG2 THR   110     -33.978   1.400   6.368  1.00 93.61           C  
+ATOM   1553  OG1 THR   110     -31.806   0.903   7.273  1.00 93.61           O  
+ATOM   1561  N   ASP   111     -32.759  -2.610   8.417  1.00 93.72           N  
+ATOM   1562  CA  ASP   111     -31.898  -3.687   8.888  1.00 93.72           C  
+ATOM   1563  C   ASP   111     -31.877  -4.738   7.774  1.00 93.72           C  
+ATOM   1564  O   ASP   111     -32.942  -5.184   7.342  1.00 93.72           O  
+ATOM   1565  CB  ASP   111     -32.378  -4.263  10.247  1.00 93.72           C  
+ATOM   1566  CG  ASP   111     -31.407  -5.241  10.922  1.00 93.72           C  
+ATOM   1567  OD1 ASP   111     -30.259  -5.376  10.448  1.00 93.72           O  
+ATOM   1568  OD2 ASP   111     -31.836  -5.821  11.943  1.00 93.72           O  
+ATOM   1573  N   GLY   112     -30.664  -5.082   7.312  1.00 94.53           N  
+ATOM   1574  CA  GLY   112     -30.444  -5.954   6.164  1.00 94.53           C  
+ATOM   1575  C   GLY   112     -30.942  -5.257   4.890  1.00 94.53           C  
+ATOM   1576  O   GLY   112     -30.587  -4.109   4.615  1.00 94.53           O  
+ATOM   1580  N   TYR   113     -31.775  -5.976   4.126  1.00 96.57           N  
+ATOM   1581  CA  TYR   113     -32.394  -5.500   2.887  1.00 96.57           C  
+ATOM   1582  C   TYR   113     -33.818  -4.947   3.089  1.00 96.57           C  
+ATOM   1583  O   TYR   113     -34.420  -4.513   2.108  1.00 96.57           O  
+ATOM   1584  CB  TYR   113     -32.383  -6.654   1.864  1.00 96.57           C  
+ATOM   1585  CG  TYR   113     -31.025  -7.292   1.605  1.00 96.57           C  
+ATOM   1586  CD1 TYR   113     -29.874  -6.492   1.441  1.00 96.57           C  
+ATOM   1587  CD2 TYR   113     -30.909  -8.697   1.518  1.00 96.57           C  
+ATOM   1588  CE1 TYR   113     -28.627  -7.085   1.176  1.00 96.57           C  
+ATOM   1589  CE2 TYR   113     -29.661  -9.291   1.246  1.00 96.57           C  
+ATOM   1590  OH  TYR   113     -27.313  -9.053   0.803  1.00 96.57           O  
+ATOM   1591  CZ  TYR   113     -28.521  -8.483   1.072  1.00 96.57           C  
+ATOM   1601  N   LEU   114     -34.332  -4.961   4.332  1.00 97.55           N  
+ATOM   1602  CA  LEU   114     -35.693  -4.549   4.674  1.00 97.55           C  
+ATOM   1603  C   LEU   114     -35.711  -3.153   5.320  1.00 97.55           C  
+ATOM   1604  O   LEU   114     -34.820  -2.827   6.105  1.00 97.55           O  
+ATOM   1605  CB  LEU   114     -36.287  -5.621   5.620  1.00 97.55           C  
+ATOM   1606  CG  LEU   114     -37.752  -5.411   6.070  1.00 97.55           C  
+ATOM   1607  CD1 LEU   114     -38.721  -5.279   4.883  1.00 97.55           C  
+ATOM   1608  CD2 LEU   114     -38.195  -6.528   7.032  1.00 97.55           C  
+ATOM   1620  N   ALA   115     -36.780  -2.399   5.019  1.00 97.63           N  
+ATOM   1621  CA  ALA   115     -37.191  -1.178   5.710  1.00 97.63           C  
+ATOM   1622  C   ALA   115     -38.594  -1.382   6.302  1.00 97.63           C  
+ATOM   1623  O   ALA   115     -39.377  -2.168   5.766  1.00 97.63           O  
+ATOM   1624  CB  ALA   115     -37.206  -0.017   4.706  1.00 97.63           C  
+ATOM   1630  N   THR   116     -38.886  -0.664   7.396  1.00 97.30           N  
+ATOM   1631  CA  THR   116     -40.143  -0.784   8.143  1.00 97.30           C  
+ATOM   1632  C   THR   116     -41.153   0.339   7.820  1.00 97.30           C  
+ATOM   1633  O   THR   116     -42.352   0.090   7.942  1.00 97.30           O  
+ATOM   1634  CB  THR   116     -39.874  -0.755   9.672  1.00 97.30           C  
+ATOM   1635  CG2 THR   116     -38.986  -1.918  10.142  1.00 97.30           C  
+ATOM   1636  OG1 THR   116     -39.260   0.457  10.072  1.00 97.30           O  
+ATOM   1644  N   HIS   117     -40.676   1.532   7.419  1.00 98.15           N  
+ATOM   1645  CA  HIS   117     -41.499   2.709   7.114  1.00 98.15           C  
+ATOM   1646  C   HIS   117     -41.074   3.334   5.776  1.00 98.15           C  
+ATOM   1647  O   HIS   117     -39.965   3.083   5.306  1.00 98.15           O  
+ATOM   1648  CB  HIS   117     -41.353   3.773   8.228  1.00 98.15           C  
+ATOM   1649  CG  HIS   117     -41.957   3.467   9.576  1.00 98.15           C  
+ATOM   1650  CD2 HIS   117     -42.933   4.123  10.294  1.00 98.15           C  
+ATOM   1651  ND1 HIS   117     -41.551   2.418  10.382  1.00 98.15           N  
+ATOM   1652  CE1 HIS   117     -42.268   2.479  11.506  1.00 98.15           C  
+ATOM   1653  NE2 HIS   117     -43.121   3.495  11.526  1.00 98.15           N  
+ATOM   1661  N   SER   118     -41.957   4.185   5.227  1.00 98.54           N  
+ATOM   1662  CA  SER   118     -41.712   5.025   4.055  1.00 98.54           C  
+ATOM   1663  C   SER   118     -42.673   6.228   4.068  1.00 98.54           C  
+ATOM   1664  O   SER   118     -43.717   6.171   4.721  1.00 98.54           O  
+ATOM   1665  CB  SER   118     -41.863   4.184   2.767  1.00 98.54           C  
+ATOM   1666  OG  SER   118     -41.579   4.927   1.601  1.00 98.54           O  
+ATOM   1672  N   GLN   119     -42.313   7.278   3.310  1.00 98.28           N  
+ATOM   1673  CA  GLN   119     -43.172   8.431   3.033  1.00 98.28           C  
+ATOM   1674  C   GLN   119     -43.658   8.489   1.580  1.00 98.28           C  
+ATOM   1675  O   GLN   119     -44.434   9.390   1.282  1.00 98.28           O  
+ATOM   1676  CB  GLN   119     -42.470   9.745   3.461  1.00 98.28           C  
+ATOM   1677  CG  GLN   119     -41.147  10.122   2.750  1.00 98.28           C  
+ATOM   1678  CD  GLN   119     -41.299  10.726   1.351  1.00 98.28           C  
+ATOM   1679  NE2 GLN   119     -40.520  10.228   0.388  1.00 98.28           N  
+ATOM   1680  OE1 GLN   119     -42.095  11.639   1.143  1.00 98.28           O  
+ATOM   1689  N   ILE   120     -43.193   7.596   0.686  1.00 98.60           N  
+ATOM   1690  CA  ILE   120     -43.424   7.725  -0.759  1.00 98.60           C  
+ATOM   1691  C   ILE   120     -44.914   7.733  -1.173  1.00 98.60           C  
+ATOM   1692  O   ILE   120     -45.278   8.500  -2.061  1.00 98.60           O  
+ATOM   1693  CB  ILE   120     -42.657   6.649  -1.580  1.00 98.60           C  
+ATOM   1694  CG1 ILE   120     -42.608   7.016  -3.083  1.00 98.60           C  
+ATOM   1695  CG2 ILE   120     -43.179   5.209  -1.369  1.00 98.60           C  
+ATOM   1696  CD1 ILE   120     -41.640   6.161  -3.901  1.00 98.60           C  
+ATOM   1708  N   ALA   121     -45.747   6.927  -0.497  1.00 98.48           N  
+ATOM   1709  CA  ALA   121     -47.173   6.795  -0.785  1.00 98.48           C  
+ATOM   1710  C   ALA   121     -48.063   7.840  -0.088  1.00 98.48           C  
+ATOM   1711  O   ALA   121     -49.257   7.851  -0.378  1.00 98.48           O  
+ATOM   1712  CB  ALA   121     -47.609   5.374  -0.396  1.00 98.48           C  
+ATOM   1718  N   THR   122     -47.516   8.656   0.831  1.00 98.54           N  
+ATOM   1719  CA  THR   122     -48.311   9.442   1.787  1.00 98.54           C  
+ATOM   1720  C   THR   122     -47.736  10.846   2.106  1.00 98.54           C  
+ATOM   1721  O   THR   122     -48.443  11.620   2.748  1.00 98.54           O  
+ATOM   1722  CB  THR   122     -48.494   8.646   3.115  1.00 98.54           C  
+ATOM   1723  CG2 THR   122     -49.380   7.397   2.973  1.00 98.54           C  
+ATOM   1724  OG1 THR   122     -47.251   8.195   3.612  1.00 98.54           O  
+ATOM   1732  N   LYS   123     -46.508  11.182   1.664  1.00 98.62           N  
+ATOM   1733  CA  LYS   123     -45.766  12.425   1.964  1.00 98.62           C  
+ATOM   1734  C   LYS   123     -45.508  12.689   3.471  1.00 98.62           C  
+ATOM   1735  O   LYS   123     -45.283  13.828   3.878  1.00 98.62           O  
+ATOM   1736  CB  LYS   123     -46.350  13.642   1.194  1.00 98.62           C  
+ATOM   1737  CG  LYS   123     -45.800  13.803  -0.234  1.00 98.62           C  
+ATOM   1738  CD  LYS   123     -46.217  15.144  -0.862  1.00 98.62           C  
+ATOM   1739  CE  LYS   123     -45.586  15.389  -2.240  1.00 98.62           C  
+ATOM   1740  NZ  LYS   123     -45.967  16.705  -2.780  1.00 98.62           N  
+ATOM   1754  N   THR   124     -45.507  11.613   4.266  1.00 98.41           N  
+ATOM   1755  CA  THR   124     -45.274  11.594   5.707  1.00 98.41           C  
+ATOM   1756  C   THR   124     -45.010  10.141   6.130  1.00 98.41           C  
+ATOM   1757  O   THR   124     -45.517   9.232   5.478  1.00 98.41           O  
+ATOM   1758  CB  THR   124     -46.484  12.167   6.503  1.00 98.41           C  
+ATOM   1759  CG2 THR   124     -47.820  11.420   6.323  1.00 98.41           C  
+ATOM   1760  OG1 THR   124     -46.230  12.174   7.894  1.00 98.41           O  
+ATOM   1768  N   SER   125     -44.226   9.940   7.200  1.00 98.14           N  
+ATOM   1769  CA  SER   125     -43.870   8.624   7.730  1.00 98.14           C  
+ATOM   1770  C   SER   125     -45.100   7.767   8.075  1.00 98.14           C  
+ATOM   1771  O   SER   125     -45.982   8.221   8.806  1.00 98.14           O  
+ATOM   1772  CB  SER   125     -42.976   8.805   8.962  1.00 98.14           C  
+ATOM   1773  OG  SER   125     -42.540   7.558   9.466  1.00 98.14           O  
+ATOM   1779  N   LYS   126     -45.110   6.544   7.532  1.00 97.99           N  
+ATOM   1780  CA  LYS   126     -46.171   5.565   7.717  1.00 97.99           C  
+ATOM   1781  C   LYS   126     -45.518   4.174   7.599  1.00 97.99           C  
+ATOM   1782  O   LYS   126     -44.741   3.980   6.660  1.00 97.99           O  
+ATOM   1783  CB  LYS   126     -47.237   5.796   6.616  1.00 97.99           C  
+ATOM   1784  CG  LYS   126     -48.579   5.078   6.855  1.00 97.99           C  
+ATOM   1785  CD  LYS   126     -49.339   5.623   8.077  1.00 97.99           C  
+ATOM   1786  CE  LYS   126     -50.751   5.045   8.228  1.00 97.99           C  
+ATOM   1787  NZ  LYS   126     -51.355   5.485   9.495  1.00 97.99           N  
+ATOM   1801  N   PRO   127     -45.823   3.226   8.522  1.00 98.15           N  
+ATOM   1802  CA  PRO   127     -45.415   1.814   8.369  1.00 98.15           C  
+ATOM   1803  C   PRO   127     -45.850   1.204   7.027  1.00 98.15           C  
+ATOM   1804  O   PRO   127     -46.982   1.440   6.602  1.00 98.15           O  
+ATOM   1805  CB  PRO   127     -46.105   1.090   9.539  1.00 98.15           C  
+ATOM   1806  CG  PRO   127     -46.358   2.166  10.575  1.00 98.15           C  
+ATOM   1807  CD  PRO   127     -46.625   3.406   9.734  1.00 98.15           C  
+ATOM   1815  N   LEU   128     -44.953   0.429   6.395  1.00 98.40           N  
+ATOM   1816  CA  LEU   128     -45.235  -0.296   5.150  1.00 98.40           C  
+ATOM   1817  C   LEU   128     -46.389  -1.306   5.294  1.00 98.40           C  
+ATOM   1818  O   LEU   128     -47.132  -1.500   4.336  1.00 98.40           O  
+ATOM   1819  CB  LEU   128     -43.959  -1.006   4.643  1.00 98.40           C  
+ATOM   1820  CG  LEU   128     -42.804  -0.060   4.253  1.00 98.40           C  
+ATOM   1821  CD1 LEU   128     -41.574  -0.849   3.771  1.00 98.40           C  
+ATOM   1822  CD2 LEU   128     -43.231   0.992   3.218  1.00 98.40           C  
+ATOM   1834  N   LEU   129     -46.542  -1.878   6.500  1.00 98.49           N  
+ATOM   1835  CA  LEU   129     -47.619  -2.786   6.884  1.00 98.49           C  
+ATOM   1836  C   LEU   129     -48.997  -2.097   6.996  1.00 98.49           C  
+ATOM   1837  O   LEU   129     -50.005  -2.771   6.792  1.00 98.49           O  
+ATOM   1838  CB  LEU   129     -47.196  -3.470   8.206  1.00 98.49           C  
+ATOM   1839  CG  LEU   129     -48.008  -4.713   8.628  1.00 98.49           C  
+ATOM   1840  CD1 LEU   129     -47.909  -5.855   7.592  1.00 98.49           C  
+ATOM   1841  CD2 LEU   129     -47.564  -5.185  10.026  1.00 98.49           C  
+ATOM   1853  N   GLU   130     -49.018  -0.782   7.291  1.00 98.64           N  
+ATOM   1854  CA  GLU   130     -50.235   0.030   7.403  1.00 98.64           C  
+ATOM   1855  C   GLU   130     -50.597   0.798   6.116  1.00 98.64           C  
+ATOM   1856  O   GLU   130     -51.726   1.282   6.020  1.00 98.64           O  
+ATOM   1857  CB  GLU   130     -50.113   1.015   8.581  1.00 98.64           C  
+ATOM   1858  CG  GLU   130     -50.039   0.330   9.960  1.00 98.64           C  
+ATOM   1859  CD  GLU   130     -50.139   1.315  11.129  1.00 98.64           C  
+ATOM   1860  OE1 GLU   130     -50.440   0.833  12.243  1.00 98.64           O  
+ATOM   1861  OE2 GLU   130     -49.982   2.535  10.897  1.00 98.64           O  
+ATOM   1868  N   THR   131     -49.654   0.913   5.165  1.00 98.77           N  
+ATOM   1869  CA  THR   131     -49.830   1.636   3.903  1.00 98.77           C  
+ATOM   1870  C   THR   131     -50.689   0.819   2.913  1.00 98.77           C  
+ATOM   1871  O   THR   131     -50.389  -0.350   2.670  1.00 98.77           O  
+ATOM   1872  CB  THR   131     -48.451   1.940   3.254  1.00 98.77           C  
+ATOM   1873  CG2 THR   131     -48.491   2.600   1.863  1.00 98.77           C  
+ATOM   1874  OG1 THR   131     -47.728   2.811   4.103  1.00 98.77           O  
+ATOM   1882  N   SER   132     -51.732   1.464   2.364  1.00 98.62           N  
+ATOM   1883  CA  SER   132     -52.734   0.878   1.464  1.00 98.62           C  
+ATOM   1884  C   SER   132     -52.382   0.997  -0.039  1.00 98.62           C  
+ATOM   1885  O   SER   132     -53.286   1.038  -0.870  1.00 98.62           O  
+ATOM   1886  CB  SER   132     -54.117   1.459   1.835  1.00 98.62           C  
+ATOM   1887  OG  SER   132     -54.203   2.843   1.554  1.00 98.62           O  
+ATOM   1893  N   GLN   133     -51.081   1.006  -0.365  1.00 98.73           N  
+ATOM   1894  CA  GLN   133     -50.528   0.928  -1.720  1.00 98.73           C  
+ATOM   1895  C   GLN   133     -49.315  -0.010  -1.701  1.00 98.73           C  
+ATOM   1896  O   GLN   133     -48.632  -0.080  -0.677  1.00 98.73           O  
+ATOM   1897  CB  GLN   133     -50.079   2.334  -2.194  1.00 98.73           C  
+ATOM   1898  CG  GLN   133     -51.198   3.326  -2.575  1.00 98.73           C  
+ATOM   1899  CD  GLN   133     -51.874   2.991  -3.909  1.00 98.73           C  
+ATOM   1900  NE2 GLN   133     -51.636   3.809  -4.938  1.00 98.73           N  
+ATOM   1901  OE1 GLN   133     -52.621   2.022  -4.012  1.00 98.73           O  
+ATOM   1910  N   THR   134     -49.026  -0.674  -2.835  1.00 98.86           N  
+ATOM   1911  CA  THR   134     -47.803  -1.466  -3.006  1.00 98.86           C  
+ATOM   1912  C   THR   134     -46.557  -0.558  -2.978  1.00 98.86           C  
+ATOM   1913  O   THR   134     -46.396   0.282  -3.867  1.00 98.86           O  
+ATOM   1914  CB  THR   134     -47.764  -2.253  -4.343  1.00 98.86           C  
+ATOM   1915  CG2 THR   134     -46.574  -3.226  -4.460  1.00 98.86           C  
+ATOM   1916  OG1 THR   134     -48.939  -3.007  -4.512  1.00 98.86           O  
+ATOM   1924  N   VAL   135     -45.723  -0.745  -1.944  1.00 98.90           N  
+ATOM   1925  CA  VAL   135     -44.469  -0.022  -1.766  1.00 98.90           C  
+ATOM   1926  C   VAL   135     -43.352  -1.039  -1.499  1.00 98.90           C  
+ATOM   1927  O   VAL   135     -43.480  -1.865  -0.594  1.00 98.90           O  
+ATOM   1928  CB  VAL   135     -44.524   1.007  -0.596  1.00 98.90           C  
+ATOM   1929  CG1 VAL   135     -43.159   1.643  -0.246  1.00 98.90           C  
+ATOM   1930  CG2 VAL   135     -45.531   2.134  -0.885  1.00 98.90           C  
+ATOM   1940  N   SER   136     -42.274  -0.919  -2.285  1.00 98.88           N  
+ATOM   1941  CA  SER   136     -41.022  -1.656  -2.121  1.00 98.88           C  
+ATOM   1942  C   SER   136     -39.941  -0.638  -1.725  1.00 98.88           C  
+ATOM   1943  O   SER   136     -40.007   0.512  -2.162  1.00 98.88           O  
+ATOM   1944  CB  SER   136     -40.647  -2.323  -3.461  1.00 98.88           C  
+ATOM   1945  OG  SER   136     -41.666  -3.192  -3.916  1.00 98.88           O  
+ATOM   1951  N   VAL   137     -38.959  -1.071  -0.920  1.00 98.82           N  
+ATOM   1952  CA  VAL   137     -37.826  -0.234  -0.523  1.00 98.82           C  
+ATOM   1953  C   VAL   137     -36.531  -1.045  -0.664  1.00 98.82           C  
+ATOM   1954  O   VAL   137     -36.430  -2.147  -0.125  1.00 98.82           O  
+ATOM   1955  CB  VAL   137     -37.932   0.283   0.943  1.00 98.82           C  
+ATOM   1956  CG1 VAL   137     -36.722   1.148   1.366  1.00 98.82           C  
+ATOM   1957  CG2 VAL   137     -39.233   1.073   1.187  1.00 98.82           C  
+ATOM   1967  N   ILE   138     -35.567  -0.446  -1.374  1.00 98.83           N  
+ATOM   1968  CA  ILE   138     -34.216  -0.954  -1.576  1.00 98.83           C  
+ATOM   1969  C   ILE   138     -33.285  -0.135  -0.663  1.00 98.83           C  
+ATOM   1970  O   ILE   138     -33.246   1.090  -0.784  1.00 98.83           O  
+ATOM   1971  CB  ILE   138     -33.785  -0.736  -3.057  1.00 98.83           C  
+ATOM   1972  CG1 ILE   138     -34.689  -1.486  -4.063  1.00 98.83           C  
+ATOM   1973  CG2 ILE   138     -32.302  -1.034  -3.354  1.00 98.83           C  
+ATOM   1974  CD1 ILE   138     -34.914  -0.684  -5.353  1.00 98.83           C  
+ATOM   1986  N   THR   139     -32.564  -0.818   0.237  1.00 98.53           N  
+ATOM   1987  CA  THR   139     -31.630  -0.197   1.183  1.00 98.53           C  
+ATOM   1988  C   THR   139     -30.244   0.054   0.544  1.00 98.53           C  
+ATOM   1989  O   THR   139     -29.947  -0.483  -0.524  1.00 98.53           O  
+ATOM   1990  CB  THR   139     -31.446  -1.101   2.438  1.00 98.53           C  
+ATOM   1991  CG2 THR   139     -32.764  -1.458   3.145  1.00 98.53           C  
+ATOM   1992  OG1 THR   139     -30.709  -2.282   2.168  1.00 98.53           O  
+ATOM   2000  N   ARG   140     -29.411   0.848   1.244  1.00 98.10           N  
+ATOM   2001  CA  ARG   140     -27.984   1.083   0.969  1.00 98.10           C  
+ATOM   2002  C   ARG   140     -27.191  -0.225   0.799  1.00 98.10           C  
+ATOM   2003  O   ARG   140     -26.461  -0.368  -0.180  1.00 98.10           O  
+ATOM   2004  CB  ARG   140     -27.417   1.945   2.125  1.00 98.10           C  
+ATOM   2005  CG  ARG   140     -25.907   2.275   2.140  1.00 98.10           C  
+ATOM   2006  CD  ARG   140     -25.417   3.152   0.975  1.00 98.10           C  
+ATOM   2007  NE  ARG   140     -25.018   2.378  -0.211  1.00 98.10           N  
+ATOM   2008  NH1 ARG   140     -25.659   3.950  -1.818  1.00 98.10           N  
+ATOM   2009  NH2 ARG   140     -24.506   2.073  -2.453  1.00 98.10           N  
+ATOM   2010  CZ  ARG   140     -25.068   2.801  -1.486  1.00 98.10           C  
+ATOM   2024  N   GLU   141     -27.395  -1.159   1.743  1.00 97.78           N  
+ATOM   2025  CA  GLU   141     -26.770  -2.477   1.792  1.00 97.78           C  
+ATOM   2026  C   GLU   141     -27.123  -3.366   0.584  1.00 97.78           C  
+ATOM   2027  O   GLU   141     -26.242  -4.068   0.091  1.00 97.78           O  
+ATOM   2028  CB  GLU   141     -27.146  -3.130   3.138  1.00 97.78           C  
+ATOM   2029  CG  GLU   141     -26.457  -4.477   3.424  1.00 97.78           C  
+ATOM   2030  CD  GLU   141     -26.910  -5.094   4.747  1.00 97.78           C  
+ATOM   2031  OE1 GLU   141     -27.135  -6.323   4.743  1.00 97.78           O  
+ATOM   2032  OE2 GLU   141     -27.030  -4.342   5.738  1.00 97.78           O  
+ATOM   2039  N   GLN   142     -28.377  -3.288   0.099  1.00 98.47           N  
+ATOM   2040  CA  GLN   142     -28.842  -4.003  -1.092  1.00 98.47           C  
+ATOM   2041  C   GLN   142     -28.157  -3.513  -2.382  1.00 98.47           C  
+ATOM   2042  O   GLN   142     -27.800  -4.348  -3.210  1.00 98.47           O  
+ATOM   2043  CB  GLN   142     -30.383  -3.934  -1.180  1.00 98.47           C  
+ATOM   2044  CG  GLN   142     -30.989  -4.785  -2.320  1.00 98.47           C  
+ATOM   2045  CD  GLN   142     -32.520  -4.818  -2.315  1.00 98.47           C  
+ATOM   2046  NE2 GLN   142     -33.114  -5.242  -3.432  1.00 98.47           N  
+ATOM   2047  OE1 GLN   142     -33.164  -4.484  -1.323  1.00 98.47           O  
+ATOM   2056  N   ILE   143     -27.949  -2.189  -2.514  1.00 98.77           N  
+ATOM   2057  CA  ILE   143     -27.253  -1.563  -3.647  1.00 98.77           C  
+ATOM   2058  C   ILE   143     -25.765  -1.978  -3.714  1.00 98.77           C  
+ATOM   2059  O   ILE   143     -25.280  -2.272  -4.806  1.00 98.77           O  
+ATOM   2060  CB  ILE   143     -27.353  -0.004  -3.605  1.00 98.77           C  
+ATOM   2061  CG1 ILE   143     -28.823   0.470  -3.672  1.00 98.77           C  
+ATOM   2062  CG2 ILE   143     -26.534   0.733  -4.691  1.00 98.77           C  
+ATOM   2063  CD1 ILE   143     -29.043   1.914  -3.193  1.00 98.77           C  
+ATOM   2075  N   ASP   144     -25.097  -2.027  -2.547  1.00 98.34           N  
+ATOM   2076  CA  ASP   144     -23.706  -2.466  -2.374  1.00 98.34           C  
+ATOM   2077  C   ASP   144     -23.488  -3.954  -2.689  1.00 98.34           C  
+ATOM   2078  O   ASP   144     -22.593  -4.270  -3.474  1.00 98.34           O  
+ATOM   2079  CB  ASP   144     -23.134  -2.120  -0.975  1.00 98.34           C  
+ATOM   2080  CG  ASP   144     -23.166  -0.625  -0.648  1.00 98.34           C  
+ATOM   2081  OD1 ASP   144     -22.789   0.157  -1.546  1.00 98.34           O  
+ATOM   2082  OD2 ASP   144     -23.486  -0.280   0.510  1.00 98.34           O  
+ATOM   2087  N   ASP   145     -24.305  -4.832  -2.084  1.00 98.45           N  
+ATOM   2088  CA  ASP   145     -24.218  -6.290  -2.225  1.00 98.45           C  
+ATOM   2089  C   ASP   145     -24.543  -6.808  -3.638  1.00 98.45           C  
+ATOM   2090  O   ASP   145     -23.820  -7.676  -4.125  1.00 98.45           O  
+ATOM   2091  CB  ASP   145     -25.013  -7.050  -1.134  1.00 98.45           C  
+ATOM   2092  CG  ASP   145     -24.517  -6.824   0.303  1.00 98.45           C  
+ATOM   2093  OD1 ASP   145     -23.374  -6.345   0.472  1.00 98.45           O  
+ATOM   2094  OD2 ASP   145     -25.269  -7.227   1.217  1.00 98.45           O  
+ATOM   2099  N   THR   146     -25.566  -6.244  -4.300  1.00 98.43           N  
+ATOM   2100  CA  THR   146     -25.887  -6.554  -5.702  1.00 98.43           C  
+ATOM   2101  C   THR   146     -24.994  -5.795  -6.718  1.00 98.43           C  
+ATOM   2102  O   THR   146     -25.091  -6.081  -7.911  1.00 98.43           O  
+ATOM   2103  CB  THR   146     -27.375  -6.254  -6.031  1.00 98.43           C  
+ATOM   2104  CG2 THR   146     -28.364  -7.018  -5.133  1.00 98.43           C  
+ATOM   2105  OG1 THR   146     -27.663  -4.868  -5.990  1.00 98.43           O  
+ATOM   2113  N   ALA   147     -24.143  -4.864  -6.241  1.00 98.45           N  
+ATOM   2114  CA  ALA   147     -23.181  -4.060  -7.009  1.00 98.45           C  
+ATOM   2115  C   ALA   147     -23.831  -3.264  -8.157  1.00 98.45           C  
+ATOM   2116  O   ALA   147     -23.352  -3.304  -9.292  1.00 98.45           O  
+ATOM   2117  CB  ALA   147     -22.009  -4.943  -7.477  1.00 98.45           C  
+ATOM   2123  N   SER   148     -24.940  -2.587  -7.827  1.00 98.26           N  
+ATOM   2124  CA  SER   148     -25.782  -1.849  -8.760  1.00 98.26           C  
+ATOM   2125  C   SER   148     -25.170  -0.477  -9.081  1.00 98.26           C  
+ATOM   2126  O   SER   148     -25.138   0.395  -8.212  1.00 98.26           O  
+ATOM   2127  CB  SER   148     -27.188  -1.727  -8.153  1.00 98.26           C  
+ATOM   2128  OG  SER   148     -27.834  -2.984  -8.218  1.00 98.26           O  
+ATOM   2134  N   LYS   149     -24.674  -0.337 -10.321  1.00 96.32           N  
+ATOM   2135  CA  LYS   149     -23.920   0.825 -10.801  1.00 96.32           C  
+ATOM   2136  C   LYS   149     -24.802   2.044 -11.136  1.00 96.32           C  
+ATOM   2137  O   LYS   149     -24.288   3.163 -11.149  1.00 96.32           O  
+ATOM   2138  CB  LYS   149     -23.093   0.420 -12.044  1.00 96.32           C  
+ATOM   2139  CG  LYS   149     -22.185  -0.816 -11.877  1.00 96.32           C  
+ATOM   2140  CD  LYS   149     -21.260  -0.768 -10.648  1.00 96.32           C  
+ATOM   2141  CE  LYS   149     -20.153  -1.835 -10.661  1.00 96.32           C  
+ATOM   2142  NZ  LYS   149     -20.686  -3.206 -10.761  1.00 96.32           N  
+ATOM   2156  N   THR   150     -26.096   1.803 -11.403  1.00 98.83           N  
+ATOM   2157  CA  THR   150     -27.111   2.815 -11.698  1.00 98.83           C  
+ATOM   2158  C   THR   150     -28.370   2.542 -10.849  1.00 98.83           C  
+ATOM   2159  O   THR   150     -28.504   1.465 -10.264  1.00 98.83           O  
+ATOM   2160  CB  THR   150     -27.507   2.797 -13.203  1.00 98.83           C  
+ATOM   2161  CG2 THR   150     -26.328   2.943 -14.175  1.00 98.83           C  
+ATOM   2162  OG1 THR   150     -28.271   1.664 -13.573  1.00 98.83           O  
+ATOM   2170  N   VAL   151     -29.273   3.536 -10.794  1.00 98.77           N  
+ATOM   2171  CA  VAL   151     -30.573   3.421 -10.125  1.00 98.77           C  
+ATOM   2172  C   VAL   151     -31.503   2.415 -10.832  1.00 98.77           C  
+ATOM   2173  O   VAL   151     -32.225   1.708 -10.137  1.00 98.77           O  
+ATOM   2174  CB  VAL   151     -31.257   4.810  -9.978  1.00 98.77           C  
+ATOM   2175  CG1 VAL   151     -32.777   4.813  -9.703  1.00 98.77           C  
+ATOM   2176  CG2 VAL   151     -30.526   5.646  -8.914  1.00 98.77           C  
+ATOM   2186  N   GLN   152     -31.406   2.306 -12.170  1.00 98.65           N  
+ATOM   2187  CA  GLN   152     -32.020   1.249 -12.982  1.00 98.65           C  
+ATOM   2188  C   GLN   152     -31.587  -0.175 -12.573  1.00 98.65           C  
+ATOM   2189  O   GLN   152     -32.446  -1.052 -12.481  1.00 98.65           O  
+ATOM   2190  CB  GLN   152     -31.790   1.578 -14.478  1.00 98.65           C  
+ATOM   2191  CG  GLN   152     -32.053   0.454 -15.509  1.00 98.65           C  
+ATOM   2192  CD  GLN   152     -31.711   0.883 -16.942  1.00 98.65           C  
+ATOM   2193  NE2 GLN   152     -31.433  -0.078 -17.822  1.00 98.65           N  
+ATOM   2194  OE1 GLN   152     -31.701   2.066 -17.267  1.00 98.65           O  
+ATOM   2203  N   GLN   153     -30.285  -0.365 -12.288  1.00 98.76           N  
+ATOM   2204  CA  GLN   153     -29.726  -1.624 -11.786  1.00 98.76           C  
+ATOM   2205  C   GLN   153     -30.181  -1.996 -10.362  1.00 98.76           C  
+ATOM   2206  O   GLN   153     -30.280  -3.185 -10.064  1.00 98.76           O  
+ATOM   2207  CB  GLN   153     -28.186  -1.627 -11.894  1.00 98.76           C  
+ATOM   2208  CG  GLN   153     -27.670  -1.796 -13.338  1.00 98.76           C  
+ATOM   2209  CD  GLN   153     -26.142  -1.879 -13.423  1.00 98.76           C  
+ATOM   2210  NE2 GLN   153     -25.576  -1.499 -14.570  1.00 98.76           N  
+ATOM   2211  OE1 GLN   153     -25.475  -2.310 -12.484  1.00 98.76           O  
+ATOM   2220  N   ALA   154     -30.471  -1.004  -9.506  1.00 98.80           N  
+ATOM   2221  CA  ALA   154     -30.924  -1.227  -8.128  1.00 98.80           C  
+ATOM   2222  C   ALA   154     -32.329  -1.857  -8.015  1.00 98.80           C  
+ATOM   2223  O   ALA   154     -32.639  -2.437  -6.974  1.00 98.80           O  
+ATOM   2224  CB  ALA   154     -30.847   0.099  -7.365  1.00 98.80           C  
+ATOM   2230  N   MET   155     -33.129  -1.754  -9.089  1.00 98.68           N  
+ATOM   2231  CA  MET   155     -34.502  -2.253  -9.190  1.00 98.68           C  
+ATOM   2232  C   MET   155     -34.597  -3.681  -9.772  1.00 98.68           C  
+ATOM   2233  O   MET   155     -35.714  -4.168  -9.945  1.00 98.68           O  
+ATOM   2234  CB  MET   155     -35.335  -1.288 -10.063  1.00 98.68           C  
+ATOM   2235  CG  MET   155     -35.209   0.217  -9.761  1.00 98.68           C  
+ATOM   2236  SD  MET   155     -36.138   0.864  -8.352  1.00 98.68           S  
+ATOM   2237  CE  MET   155     -37.819   0.639  -8.976  1.00 98.68           C  
+ATOM   2247  N   ARG   156     -33.454  -4.320 -10.086  1.00 98.71           N  
+ATOM   2248  CA  ARG   156     -33.349  -5.640 -10.728  1.00 98.71           C  
+ATOM   2249  C   ARG   156     -33.967  -6.822  -9.948  1.00 98.71           C  
+ATOM   2250  O   ARG   156     -34.208  -7.858 -10.568  1.00 98.71           O  
+ATOM   2251  CB  ARG   156     -31.863  -5.922 -11.035  1.00 98.71           C  
+ATOM   2252  CG  ARG   156     -31.333  -5.192 -12.281  1.00 98.71           C  
+ATOM   2253  CD  ARG   156     -29.863  -5.513 -12.617  1.00 98.71           C  
+ATOM   2254  NE  ARG   156     -28.965  -5.210 -11.496  1.00 98.71           N  
+ATOM   2255  NH1 ARG   156     -27.017  -6.163 -12.373  1.00 98.71           N  
+ATOM   2256  NH2 ARG   156     -26.993  -5.137 -10.298  1.00 98.71           N  
+ATOM   2257  CZ  ARG   156     -27.660  -5.507 -11.398  1.00 98.71           C  
+ATOM   2271  N   TYR   157     -34.215  -6.659  -8.637  1.00 98.82           N  
+ATOM   2272  CA  TYR   157     -34.844  -7.667  -7.776  1.00 98.82           C  
+ATOM   2273  C   TYR   157     -36.217  -7.220  -7.226  1.00 98.82           C  
+ATOM   2274  O   TYR   157     -36.837  -7.987  -6.488  1.00 98.82           O  
+ATOM   2275  CB  TYR   157     -33.867  -8.049  -6.644  1.00 98.82           C  
+ATOM   2276  CG  TYR   157     -32.673  -8.886  -7.078  1.00 98.82           C  
+ATOM   2277  CD1 TYR   157     -32.777 -10.293  -7.087  1.00 98.82           C  
+ATOM   2278  CD2 TYR   157     -31.464  -8.277  -7.480  1.00 98.82           C  
+ATOM   2279  CE1 TYR   157     -31.710 -11.083  -7.550  1.00 98.82           C  
+ATOM   2280  CE2 TYR   157     -30.384  -9.070  -7.918  1.00 98.82           C  
+ATOM   2281  OH  TYR   157     -29.502 -11.247  -8.456  1.00 98.82           O  
+ATOM   2282  CZ  TYR   157     -30.515 -10.473  -7.973  1.00 98.82           C  
+ATOM   2292  N   THR   158     -36.690  -6.018  -7.596  1.00 98.88           N  
+ATOM   2293  CA  THR   158     -37.984  -5.467  -7.183  1.00 98.88           C  
+ATOM   2294  C   THR   158     -39.088  -5.928  -8.170  1.00 98.88           C  
+ATOM   2295  O   THR   158     -38.883  -5.788  -9.378  1.00 98.88           O  
+ATOM   2296  CB  THR   158     -37.925  -3.915  -7.225  1.00 98.88           C  
+ATOM   2297  CG2 THR   158     -39.225  -3.188  -6.834  1.00 98.88           C  
+ATOM   2298  OG1 THR   158     -36.916  -3.473  -6.338  1.00 98.88           O  
+ATOM   2306  N   PRO   159     -40.225  -6.476  -7.669  1.00 98.82           N  
+ATOM   2307  CA  PRO   159     -41.337  -6.921  -8.536  1.00 98.82           C  
+ATOM   2308  C   PRO   159     -42.043  -5.758  -9.246  1.00 98.82           C  
+ATOM   2309  O   PRO   159     -42.055  -4.646  -8.723  1.00 98.82           O  
+ATOM   2310  CB  PRO   159     -42.303  -7.632  -7.580  1.00 98.82           C  
+ATOM   2311  CG  PRO   159     -42.053  -6.982  -6.229  1.00 98.82           C  
+ATOM   2312  CD  PRO   159     -40.571  -6.619  -6.252  1.00 98.82           C  
+ATOM   2320  N   GLY   160     -42.612  -6.044 -10.425  1.00 98.68           N  
+ATOM   2321  CA  GLY   160     -43.344  -5.076 -11.238  1.00 98.68           C  
+ATOM   2322  C   GLY   160     -42.430  -4.211 -12.112  1.00 98.68           C  
+ATOM   2323  O   GLY   160     -42.952  -3.412 -12.887  1.00 98.68           O  
+ATOM   2327  N   ILE   161     -41.097  -4.343 -11.986  1.00 98.88           N  
+ATOM   2328  CA  ILE   161     -40.129  -3.492 -12.668  1.00 98.88           C  
+ATOM   2329  C   ILE   161     -39.357  -4.319 -13.702  1.00 98.88           C  
+ATOM   2330  O   ILE   161     -38.841  -5.387 -13.369  1.00 98.88           O  
+ATOM   2331  CB  ILE   161     -39.069  -2.886 -11.703  1.00 98.88           C  
+ATOM   2332  CG1 ILE   161     -39.677  -2.304 -10.410  1.00 98.88           C  
+ATOM   2333  CG2 ILE   161     -38.198  -1.834 -12.426  1.00 98.88           C  
+ATOM   2334  CD1 ILE   161     -40.560  -1.068 -10.605  1.00 98.88           C  
+ATOM   2346  N   PHE   162     -39.249  -3.763 -14.917  1.00 98.83           N  
+ATOM   2347  CA  PHE   162     -38.359  -4.239 -15.966  1.00 98.83           C  
+ATOM   2348  C   PHE   162     -37.264  -3.187 -16.216  1.00 98.83           C  
+ATOM   2349  O   PHE   162     -37.567  -2.004 -16.366  1.00 98.83           O  
+ATOM   2350  CB  PHE   162     -39.184  -4.624 -17.211  1.00 98.83           C  
+ATOM   2351  CG  PHE   162     -38.359  -5.025 -18.417  1.00 98.83           C  
+ATOM   2352  CD1 PHE   162     -38.259  -4.174 -19.537  1.00 98.83           C  
+ATOM   2353  CD2 PHE   162     -37.591  -6.206 -18.376  1.00 98.83           C  
+ATOM   2354  CE1 PHE   162     -37.451  -4.533 -20.606  1.00 98.83           C  
+ATOM   2355  CE2 PHE   162     -36.770  -6.532 -19.443  1.00 98.83           C  
+ATOM   2356  CZ  PHE   162     -36.706  -5.704 -20.553  1.00 98.83           C  
+ATOM   2366  N   THR   163     -36.006  -3.652 -16.213  1.00 98.30           N  
+ATOM   2367  CA  THR   163     -34.795  -2.825 -16.213  1.00 98.30           C  
+ATOM   2368  C   THR   163     -33.917  -3.069 -17.466  1.00 98.30           C  
+ATOM   2369  O   THR   163     -32.763  -2.642 -17.475  1.00 98.30           O  
+ATOM   2370  CB  THR   163     -33.947  -3.132 -14.941  1.00 98.30           C  
+ATOM   2371  CG2 THR   163     -34.730  -3.030 -13.622  1.00 98.30           C  
+ATOM   2372  OG1 THR   163     -33.317  -4.400 -15.002  1.00 98.30           O  
+ATOM   2380  N   GLY   164     -34.453  -3.764 -18.483  1.00 97.87           N  
+ATOM   2381  CA  GLY   164     -33.715  -4.178 -19.678  1.00 97.87           C  
+ATOM   2382  C   GLY   164     -34.130  -3.390 -20.930  1.00 97.87           C  
+ATOM   2383  O   GLY   164     -33.832  -3.857 -22.029  1.00 97.87           O  
+ATOM   2387  N   GLN   165     -34.835  -2.249 -20.787  1.00 98.35           N  
+ATOM   2388  CA  GLN   165     -35.422  -1.461 -21.882  1.00 98.35           C  
+ATOM   2389  C   GLN   165     -34.438  -1.013 -22.980  1.00 98.35           C  
+ATOM   2390  O   GLN   165     -34.821  -1.027 -24.148  1.00 98.35           O  
+ATOM   2391  CB  GLN   165     -36.236  -0.282 -21.305  1.00 98.35           C  
+ATOM   2392  CG  GLN   165     -36.841   0.662 -22.373  1.00 98.35           C  
+ATOM   2393  CD  GLN   165     -37.824   1.690 -21.820  1.00 98.35           C  
+ATOM   2394  NE2 GLN   165     -38.531   2.386 -22.710  1.00 98.35           N  
+ATOM   2395  OE1 GLN   165     -37.938   1.875 -20.613  1.00 98.35           O  
+ATOM   2404  N   VAL   166     -33.206  -0.646 -22.593  1.00 98.68           N  
+ATOM   2405  CA  VAL   166     -32.126  -0.300 -23.525  1.00 98.68           C  
+ATOM   2406  C   VAL   166     -30.864  -1.148 -23.212  1.00 98.68           C  
+ATOM   2407  O   VAL   166     -29.749  -0.777 -23.574  1.00 98.68           O  
+ATOM   2408  CB  VAL   166     -31.824   1.235 -23.557  1.00 98.68           C  
+ATOM   2409  CG1 VAL   166     -31.000   1.672 -24.791  1.00 98.68           C  
+ATOM   2410  CG2 VAL   166     -33.113   2.083 -23.541  1.00 98.68           C  
+ATOM   2420  N   GLY   167     -31.075  -2.325 -22.588  1.00 98.34           N  
+ATOM   2421  CA  GLY   167     -30.065  -3.347 -22.314  1.00 98.34           C  
+ATOM   2422  C   GLY   167     -28.931  -2.819 -21.426  1.00 98.34           C  
+ATOM   2423  O   GLY   167     -29.180  -2.280 -20.347  1.00 98.34           O  
+ATOM   2427  N   ALA   168     -27.689  -3.011 -21.898  1.00 98.52           N  
+ATOM   2428  CA  ALA   168     -26.432  -2.617 -21.255  1.00 98.52           C  
+ATOM   2429  C   ALA   168     -26.174  -1.098 -21.153  1.00 98.52           C  
+ATOM   2430  O   ALA   168     -25.182  -0.722 -20.528  1.00 98.52           O  
+ATOM   2431  CB  ALA   168     -25.284  -3.298 -22.017  1.00 98.52           C  
+ATOM   2437  N   SER   169     -27.034  -0.255 -21.756  1.00 98.58           N  
+ATOM   2438  CA  SER   169     -26.949   1.206 -21.694  1.00 98.58           C  
+ATOM   2439  C   SER   169     -27.193   1.733 -20.268  1.00 98.58           C  
+ATOM   2440  O   SER   169     -28.236   1.443 -19.681  1.00 98.58           O  
+ATOM   2441  CB  SER   169     -27.945   1.816 -22.700  1.00 98.58           C  
+ATOM   2442  OG  SER   169     -27.875   3.229 -22.727  1.00 98.58           O  
+ATOM   2448  N   ASN   170     -26.222   2.512 -19.768  1.00 98.05           N  
+ATOM   2449  CA  ASN   170     -26.233   3.129 -18.438  1.00 98.05           C  
+ATOM   2450  C   ASN   170     -26.412   4.658 -18.518  1.00 98.05           C  
+ATOM   2451  O   ASN   170     -26.280   5.308 -17.483  1.00 98.05           O  
+ATOM   2452  CB  ASN   170     -24.912   2.781 -17.706  1.00 98.05           C  
+ATOM   2453  CG  ASN   170     -24.719   1.282 -17.452  1.00 98.05           C  
+ATOM   2454  ND2 ASN   170     -23.555   0.748 -17.829  1.00 98.05           N  
+ATOM   2455  OD1 ASN   170     -25.600   0.620 -16.906  1.00 98.05           O  
+ATOM   2462  N   ARG   171     -26.693   5.214 -19.714  1.00 98.65           N  
+ATOM   2463  CA  ARG   171     -26.791   6.659 -19.960  1.00 98.65           C  
+ATOM   2464  C   ARG   171     -27.947   7.347 -19.202  1.00 98.65           C  
+ATOM   2465  O   ARG   171     -27.770   8.475 -18.747  1.00 98.65           O  
+ATOM   2466  CB  ARG   171     -26.859   6.924 -21.484  1.00 98.65           C  
+ATOM   2467  CG  ARG   171     -26.699   8.413 -21.863  1.00 98.65           C  
+ATOM   2468  CD  ARG   171     -26.709   8.686 -23.375  1.00 98.65           C  
+ATOM   2469  NE  ARG   171     -25.477   8.246 -24.051  1.00 98.65           N  
+ATOM   2470  NH1 ARG   171     -26.051   9.117 -26.147  1.00 98.65           N  
+ATOM   2471  NH2 ARG   171     -24.081   7.949 -25.885  1.00 98.65           N  
+ATOM   2472  CZ  ARG   171     -25.207   8.440 -25.355  1.00 98.65           C  
+ATOM   2486  N   TYR   172     -29.091   6.657 -19.065  1.00 98.70           N  
+ATOM   2487  CA  TYR   172     -30.268   7.123 -18.325  1.00 98.70           C  
+ATOM   2488  C   TYR   172     -30.870   5.948 -17.539  1.00 98.70           C  
+ATOM   2489  O   TYR   172     -30.625   4.793 -17.890  1.00 98.70           O  
+ATOM   2490  CB  TYR   172     -31.335   7.694 -19.289  1.00 98.70           C  
+ATOM   2491  CG  TYR   172     -30.862   8.682 -20.342  1.00 98.70           C  
+ATOM   2492  CD1 TYR   172     -30.697  10.043 -20.018  1.00 98.70           C  
+ATOM   2493  CD2 TYR   172     -30.608   8.246 -21.660  1.00 98.70           C  
+ATOM   2494  CE1 TYR   172     -30.300  10.964 -21.007  1.00 98.70           C  
+ATOM   2495  CE2 TYR   172     -30.221   9.166 -22.651  1.00 98.70           C  
+ATOM   2496  OH  TYR   172     -29.716  11.416 -23.296  1.00 98.70           O  
+ATOM   2497  CZ  TYR   172     -30.074  10.527 -22.327  1.00 98.70           C  
+ATOM   2507  N   ASP   173     -31.678   6.271 -16.515  1.00 98.63           N  
+ATOM   2508  CA  ASP   173     -32.422   5.302 -15.702  1.00 98.63           C  
+ATOM   2509  C   ASP   173     -33.811   5.034 -16.307  1.00 98.63           C  
+ATOM   2510  O   ASP   173     -34.770   5.735 -15.984  1.00 98.63           O  
+ATOM   2511  CB  ASP   173     -32.524   5.719 -14.215  1.00 98.63           C  
+ATOM   2512  CG  ASP   173     -31.174   6.014 -13.561  1.00 98.63           C  
+ATOM   2513  OD1 ASP   173     -30.267   5.162 -13.693  1.00 98.63           O  
+ATOM   2514  OD2 ASP   173     -31.094   7.047 -12.862  1.00 98.63           O  
+ATOM   2519  N   TYR   174     -33.884   4.009 -17.170  1.00 98.69           N  
+ATOM   2520  CA  TYR   174     -35.117   3.480 -17.754  1.00 98.69           C  
+ATOM   2521  C   TYR   174     -35.734   2.452 -16.796  1.00 98.69           C  
+ATOM   2522  O   TYR   174     -35.237   1.328 -16.711  1.00 98.69           O  
+ATOM   2523  CB  TYR   174     -34.801   2.830 -19.116  1.00 98.69           C  
+ATOM   2524  CG  TYR   174     -34.432   3.808 -20.214  1.00 98.69           C  
+ATOM   2525  CD1 TYR   174     -35.441   4.402 -20.998  1.00 98.69           C  
+ATOM   2526  CD2 TYR   174     -33.082   4.127 -20.456  1.00 98.69           C  
+ATOM   2527  CE1 TYR   174     -35.110   5.331 -22.001  1.00 98.69           C  
+ATOM   2528  CE2 TYR   174     -32.749   5.051 -21.465  1.00 98.69           C  
+ATOM   2529  OH  TYR   174     -33.459   6.600 -23.176  1.00 98.69           O  
+ATOM   2530  CZ  TYR   174     -33.763   5.670 -22.225  1.00 98.69           C  
+ATOM   2540  N   VAL   175     -36.797   2.866 -16.089  1.00 98.53           N  
+ATOM   2541  CA  VAL   175     -37.483   2.049 -15.091  1.00 98.53           C  
+ATOM   2542  C   VAL   175     -38.933   1.829 -15.567  1.00 98.53           C  
+ATOM   2543  O   VAL   175     -39.792   2.679 -15.330  1.00 98.53           O  
+ATOM   2544  CB  VAL   175     -37.473   2.745 -13.696  1.00 98.53           C  
+ATOM   2545  CG1 VAL   175     -38.168   1.908 -12.607  1.00 98.53           C  
+ATOM   2546  CG2 VAL   175     -36.042   3.075 -13.226  1.00 98.53           C  
+ATOM   2556  N   VAL   176     -39.167   0.706 -16.270  1.00 98.80           N  
+ATOM   2557  CA  VAL   176     -40.478   0.311 -16.797  1.00 98.80           C  
+ATOM   2558  C   VAL   176     -41.322  -0.286 -15.658  1.00 98.80           C  
+ATOM   2559  O   VAL   176     -41.042  -1.402 -15.226  1.00 98.80           O  
+ATOM   2560  CB  VAL   176     -40.348  -0.759 -17.922  1.00 98.80           C  
+ATOM   2561  CG1 VAL   176     -41.694  -1.286 -18.466  1.00 98.80           C  
+ATOM   2562  CG2 VAL   176     -39.484  -0.254 -19.082  1.00 98.80           C  
+ATOM   2572  N   MET   177     -42.319   0.476 -15.184  1.00 98.89           N  
+ATOM   2573  CA  MET   177     -43.168   0.096 -14.055  1.00 98.89           C  
+ATOM   2574  C   MET   177     -44.520  -0.402 -14.580  1.00 98.89           C  
+ATOM   2575  O   MET   177     -45.197   0.337 -15.292  1.00 98.89           O  
+ATOM   2576  CB  MET   177     -43.328   1.294 -13.097  1.00 98.89           C  
+ATOM   2577  CG  MET   177     -41.985   1.857 -12.609  1.00 98.89           C  
+ATOM   2578  SD  MET   177     -42.041   3.138 -11.332  1.00 98.89           S  
+ATOM   2579  CE  MET   177     -42.734   2.205  -9.945  1.00 98.89           C  
+ATOM   2589  N   ARG   178     -44.866  -1.656 -14.240  1.00 98.80           N  
+ATOM   2590  CA  ARG   178     -46.087  -2.377 -14.635  1.00 98.80           C  
+ATOM   2591  C   ARG   178     -46.346  -2.379 -16.159  1.00 98.80           C  
+ATOM   2592  O   ARG   178     -47.487  -2.231 -16.593  1.00 98.80           O  
+ATOM   2593  CB  ARG   178     -47.299  -1.919 -13.781  1.00 98.80           C  
+ATOM   2594  CG  ARG   178     -47.119  -2.255 -12.289  1.00 98.80           C  
+ATOM   2595  CD  ARG   178     -48.339  -1.929 -11.412  1.00 98.80           C  
+ATOM   2596  NE  ARG   178     -48.226  -2.565 -10.094  1.00 98.80           N  
+ATOM   2597  NH1 ARG   178     -50.033  -1.506  -9.046  1.00 98.80           N  
+ATOM   2598  NH2 ARG   178     -48.777  -3.044  -7.891  1.00 98.80           N  
+ATOM   2599  CZ  ARG   178     -49.012  -2.367  -9.022  1.00 98.80           C  
+ATOM   2613  N   GLY   179     -45.266  -2.546 -16.941  1.00 98.50           N  
+ATOM   2614  CA  GLY   179     -45.286  -2.644 -18.401  1.00 98.50           C  
+ATOM   2615  C   GLY   179     -45.383  -1.286 -19.124  1.00 98.50           C  
+ATOM   2616  O   GLY   179     -45.281  -1.277 -20.350  1.00 98.50           O  
+ATOM   2620  N   PHE   180     -45.563  -0.157 -18.409  1.00 98.64           N  
+ATOM   2621  CA  PHE   180     -45.628   1.193 -18.983  1.00 98.64           C  
+ATOM   2622  C   PHE   180     -44.212   1.717 -19.280  1.00 98.64           C  
+ATOM   2623  O   PHE   180     -43.555   2.245 -18.381  1.00 98.64           O  
+ATOM   2624  CB  PHE   180     -46.418   2.138 -18.049  1.00 98.64           C  
+ATOM   2625  CG  PHE   180     -47.893   1.800 -17.911  1.00 98.64           C  
+ATOM   2626  CD1 PHE   180     -48.799   2.141 -18.938  1.00 98.64           C  
+ATOM   2627  CD2 PHE   180     -48.346   1.000 -16.841  1.00 98.64           C  
+ATOM   2628  CE1 PHE   180     -50.125   1.734 -18.862  1.00 98.64           C  
+ATOM   2629  CE2 PHE   180     -49.677   0.611 -16.779  1.00 98.64           C  
+ATOM   2630  CZ  PHE   180     -50.564   0.977 -17.784  1.00 98.64           C  
+ATOM   2640  N   ALA   181     -43.759   1.500 -20.527  1.00 97.37           N  
+ATOM   2641  CA  ALA   181     -42.387   1.757 -20.968  1.00 97.37           C  
+ATOM   2642  C   ALA   181     -42.154   3.160 -21.553  1.00 97.37           C  
+ATOM   2643  O   ALA   181     -41.011   3.617 -21.531  1.00 97.37           O  
+ATOM   2644  CB  ALA   181     -41.984   0.672 -21.981  1.00 97.37           C  
+ATOM   2650  N   ASP   182     -43.209   3.825 -22.055  1.00 93.75           N  
+ATOM   2651  CA  ASP   182     -43.135   5.195 -22.581  1.00 93.75           C  
+ATOM   2652  C   ASP   182     -43.005   6.213 -21.437  1.00 93.75           C  
+ATOM   2653  O   ASP   182     -43.779   6.155 -20.482  1.00 93.75           O  
+ATOM   2654  CB  ASP   182     -44.312   5.571 -23.515  1.00 93.75           C  
+ATOM   2655  CG  ASP   182     -44.539   4.629 -24.707  1.00 93.75           C  
+ATOM   2656  OD1 ASP   182     -43.601   3.880 -25.065  1.00 93.75           O  
+ATOM   2657  OD2 ASP   182     -45.633   4.741 -25.301  1.00 93.75           O  
+ATOM   2662  N   ASN   183     -42.017   7.119 -21.568  1.00 95.46           N  
+ATOM   2663  CA  ASN   183     -41.646   8.174 -20.608  1.00 95.46           C  
+ATOM   2664  C   ASN   183     -41.175   7.618 -19.243  1.00 95.46           C  
+ATOM   2665  O   ASN   183     -41.356   8.276 -18.220  1.00 95.46           O  
+ATOM   2666  CB  ASN   183     -42.769   9.239 -20.457  1.00 95.46           C  
+ATOM   2667  CG  ASN   183     -43.161   9.903 -21.782  1.00 95.46           C  
+ATOM   2668  ND2 ASN   183     -44.414   9.727 -22.207  1.00 95.46           N  
+ATOM   2669  OD1 ASN   183     -42.345  10.575 -22.410  1.00 95.46           O  
+ATOM   2676  N   SER   184     -40.554   6.426 -19.252  1.00 97.60           N  
+ATOM   2677  CA  SER   184     -40.025   5.728 -18.074  1.00 97.60           C  
+ATOM   2678  C   SER   184     -38.855   6.441 -17.360  1.00 97.60           C  
+ATOM   2679  O   SER   184     -38.637   6.183 -16.176  1.00 97.60           O  
+ATOM   2680  CB  SER   184     -39.652   4.297 -18.494  1.00 97.60           C  
+ATOM   2681  OG  SER   184     -38.554   4.302 -19.381  1.00 97.60           O  
+ATOM   2687  N   VAL   185     -38.149   7.332 -18.077  1.00 97.52           N  
+ATOM   2688  CA  VAL   185     -37.098   8.207 -17.549  1.00 97.52           C  
+ATOM   2689  C   VAL   185     -37.636   9.360 -16.669  1.00 97.52           C  
+ATOM   2690  O   VAL   185     -36.873   9.900 -15.868  1.00 97.52           O  
+ATOM   2691  CB  VAL   185     -36.259   8.826 -18.704  1.00 97.52           C  
+ATOM   2692  CG1 VAL   185     -35.471   7.746 -19.463  1.00 97.52           C  
+ATOM   2693  CG2 VAL   185     -37.068   9.707 -19.682  1.00 97.52           C  
+ATOM   2703  N   ASP   186     -38.931   9.697 -16.814  1.00 98.01           N  
+ATOM   2704  CA  ASP   186     -39.631  10.741 -16.059  1.00 98.01           C  
+ATOM   2705  C   ASP   186     -40.095  10.244 -14.666  1.00 98.01           C  
+ATOM   2706  O   ASP   186     -40.433  11.075 -13.824  1.00 98.01           O  
+ATOM   2707  CB  ASP   186     -40.832  11.269 -16.885  1.00 98.01           C  
+ATOM   2708  CG  ASP   186     -41.395  12.618 -16.423  1.00 98.01           C  
+ATOM   2709  OD1 ASP   186     -40.617  13.596 -16.367  1.00 98.01           O  
+ATOM   2710  OD2 ASP   186     -42.622  12.673 -16.186  1.00 98.01           O  
+ATOM   2715  N   ASN   187     -40.097   8.917 -14.433  1.00 98.09           N  
+ATOM   2716  CA  ASN   187     -40.556   8.265 -13.193  1.00 98.09           C  
+ATOM   2717  C   ASN   187     -39.683   8.554 -11.952  1.00 98.09           C  
+ATOM   2718  O   ASN   187     -40.114   8.215 -10.852  1.00 98.09           O  
+ATOM   2719  CB  ASN   187     -40.657   6.732 -13.417  1.00 98.09           C  
+ATOM   2720  CG  ASN   187     -41.722   6.291 -14.430  1.00 98.09           C  
+ATOM   2721  ND2 ASN   187     -41.709   5.010 -14.802  1.00 98.09           N  
+ATOM   2722  OD1 ASN   187     -42.556   7.081 -14.867  1.00 98.09           O  
+ATOM   2729  N   ILE   188     -38.492   9.150 -12.129  1.00 98.80           N  
+ATOM   2730  CA  ILE   188     -37.546   9.433 -11.051  1.00 98.80           C  
+ATOM   2731  C   ILE   188     -37.893  10.751 -10.322  1.00 98.80           C  
+ATOM   2732  O   ILE   188     -38.176  11.766 -10.960  1.00 98.80           O  
+ATOM   2733  CB  ILE   188     -36.085   9.519 -11.593  1.00 98.80           C  
+ATOM   2734  CG1 ILE   188     -35.675   8.251 -12.388  1.00 98.80           C  
+ATOM   2735  CG2 ILE   188     -35.031   9.827 -10.505  1.00 98.80           C  
+ATOM   2736  CD1 ILE   188     -35.810   6.920 -11.626  1.00 98.80           C  
+ATOM   2748  N   TYR   189     -37.837  10.683  -8.984  1.00 98.86           N  
+ATOM   2749  CA  TYR   189     -37.941  11.783  -8.027  1.00 98.86           C  
+ATOM   2750  C   TYR   189     -36.714  11.690  -7.100  1.00 98.86           C  
+ATOM   2751  O   TYR   189     -36.230  10.590  -6.841  1.00 98.86           O  
+ATOM   2752  CB  TYR   189     -39.253  11.662  -7.201  1.00 98.86           C  
+ATOM   2753  CG  TYR   189     -40.560  11.934  -7.935  1.00 98.86           C  
+ATOM   2754  CD1 TYR   189     -41.348  13.054  -7.597  1.00 98.86           C  
+ATOM   2755  CD2 TYR   189     -41.015  11.056  -8.940  1.00 98.86           C  
+ATOM   2756  CE1 TYR   189     -42.541  13.325  -8.295  1.00 98.86           C  
+ATOM   2757  CE2 TYR   189     -42.205  11.325  -9.642  1.00 98.86           C  
+ATOM   2758  OH  TYR   189     -44.118  12.716 -10.014  1.00 98.86           O  
+ATOM   2759  CZ  TYR   189     -42.970  12.460  -9.321  1.00 98.86           C  
+ATOM   2769  N   LEU   190     -36.250  12.842  -6.598  1.00 98.88           N  
+ATOM   2770  CA  LEU   190     -35.144  12.975  -5.652  1.00 98.88           C  
+ATOM   2771  C   LEU   190     -35.625  13.842  -4.479  1.00 98.88           C  
+ATOM   2772  O   LEU   190     -35.950  15.012  -4.684  1.00 98.88           O  
+ATOM   2773  CB  LEU   190     -33.915  13.566  -6.390  1.00 98.88           C  
+ATOM   2774  CG  LEU   190     -32.674  13.876  -5.516  1.00 98.88           C  
+ATOM   2775  CD1 LEU   190     -32.103  12.615  -4.838  1.00 98.88           C  
+ATOM   2776  CD2 LEU   190     -31.598  14.623  -6.335  1.00 98.88           C  
+ATOM   2788  N   ASP   191     -35.657  13.246  -3.275  1.00 98.61           N  
+ATOM   2789  CA  ASP   191     -36.012  13.881  -1.997  1.00 98.61           C  
+ATOM   2790  C   ASP   191     -37.452  14.444  -1.958  1.00 98.61           C  
+ATOM   2791  O   ASP   191     -37.677  15.537  -1.437  1.00 98.61           O  
+ATOM   2792  CB  ASP   191     -34.949  14.898  -1.504  1.00 98.61           C  
+ATOM   2793  CG  ASP   191     -33.529  14.334  -1.418  1.00 98.61           C  
+ATOM   2794  OD1 ASP   191     -33.387  13.191  -0.931  1.00 98.61           O  
+ATOM   2795  OD2 ASP   191     -32.587  15.092  -1.729  1.00 98.61           O  
+ATOM   2800  N   GLY   192     -38.400  13.672  -2.520  1.00 98.11           N  
+ATOM   2801  CA  GLY   192     -39.831  13.995  -2.573  1.00 98.11           C  
+ATOM   2802  C   GLY   192     -40.196  14.971  -3.707  1.00 98.11           C  
+ATOM   2803  O   GLY   192     -41.383  15.224  -3.913  1.00 98.11           O  
+ATOM   2807  N   LEU   193     -39.205  15.504  -4.440  1.00 98.88           N  
+ATOM   2808  CA  LEU   193     -39.372  16.429  -5.559  1.00 98.88           C  
+ATOM   2809  C   LEU   193     -39.027  15.705  -6.866  1.00 98.88           C  
+ATOM   2810  O   LEU   193     -38.102  14.899  -6.877  1.00 98.88           O  
+ATOM   2811  CB  LEU   193     -38.409  17.622  -5.365  1.00 98.88           C  
+ATOM   2812  CG  LEU   193     -38.654  18.491  -4.115  1.00 98.88           C  
+ATOM   2813  CD1 LEU   193     -37.601  19.614  -4.038  1.00 98.88           C  
+ATOM   2814  CD2 LEU   193     -40.093  19.035  -4.031  1.00 98.88           C  
+ATOM   2826  N   LYS   194     -39.740  16.040  -7.953  1.00 98.72           N  
+ATOM   2827  CA  LYS   194     -39.519  15.550  -9.321  1.00 98.72           C  
+ATOM   2828  C   LYS   194     -38.074  15.809  -9.798  1.00 98.72           C  
+ATOM   2829  O   LYS   194     -37.504  16.842  -9.444  1.00 98.72           O  
+ATOM   2830  CB  LYS   194     -40.542  16.277 -10.224  1.00 98.72           C  
+ATOM   2831  CG  LYS   194     -40.722  15.736 -11.654  1.00 98.72           C  
+ATOM   2832  CD  LYS   194     -41.520  14.425 -11.711  1.00 98.72           C  
+ATOM   2833  CE  LYS   194     -41.894  14.033 -13.144  1.00 98.72           C  
+ATOM   2834  NZ  LYS   194     -42.738  12.827 -13.190  1.00 98.72           N  
+ATOM   2848  N   ALA   195     -37.508  14.888 -10.600  1.00 98.20           N  
+ATOM   2849  CA  ALA   195     -36.162  15.026 -11.179  1.00 98.20           C  
+ATOM   2850  C   ALA   195     -35.999  16.227 -12.135  1.00 98.20           C  
+ATOM   2851  O   ALA   195     -34.876  16.702 -12.302  1.00 98.20           O  
+ATOM   2852  CB  ALA   195     -35.771  13.719 -11.883  1.00 98.20           C  
+ATOM   2858  N   MET   196     -37.120  16.698 -12.714  1.00 98.48           N  
+ATOM   2859  CA  MET   196     -37.250  17.872 -13.585  1.00 98.48           C  
+ATOM   2860  C   MET   196     -36.436  17.807 -14.895  1.00 98.48           C  
+ATOM   2861  O   MET   196     -36.141  18.847 -15.484  1.00 98.48           O  
+ATOM   2862  CB  MET   196     -37.057  19.189 -12.793  1.00 98.48           C  
+ATOM   2863  CG  MET   196     -38.143  19.471 -11.737  1.00 98.48           C  
+ATOM   2864  SD  MET   196     -39.853  19.559 -12.347  1.00 98.48           S  
+ATOM   2865  CE  MET   196     -39.770  21.091 -13.305  1.00 98.48           C  
+ATOM   2875  N   GLY   197     -36.165  16.578 -15.366  1.00 98.10           N  
+ATOM   2876  CA  GLY   197     -35.693  16.304 -16.719  1.00 98.10           C  
+ATOM   2877  C   GLY   197     -36.859  16.469 -17.709  1.00 98.10           C  
+ATOM   2878  O   GLY   197     -38.029  16.402 -17.322  1.00 98.10           O  
+ATOM   2882  N   ASP   198     -36.526  16.658 -18.994  1.00 98.24           N  
+ATOM   2883  CA  ASP   198     -37.490  16.721 -20.091  1.00 98.24           C  
+ATOM   2884  C   ASP   198     -37.345  15.412 -20.878  1.00 98.24           C  
+ATOM   2885  O   ASP   198     -36.307  15.185 -21.497  1.00 98.24           O  
+ATOM   2886  CB  ASP   198     -37.269  17.980 -20.965  1.00 98.24           C  
+ATOM   2887  CG  ASP   198     -38.435  18.343 -21.896  1.00 98.24           C  
+ATOM   2888  OD1 ASP   198     -39.270  17.465 -22.208  1.00 98.24           O  
+ATOM   2889  OD2 ASP   198     -38.455  19.516 -22.329  1.00 98.24           O  
+ATOM   2894  N   SER   199     -38.399  14.581 -20.825  1.00 96.99           N  
+ATOM   2895  CA  SER   199     -38.510  13.303 -21.533  1.00 96.99           C  
+ATOM   2896  C   SER   199     -38.797  13.444 -23.045  1.00 96.99           C  
+ATOM   2897  O   SER   199     -38.772  12.431 -23.740  1.00 96.99           O  
+ATOM   2898  CB  SER   199     -39.545  12.424 -20.798  1.00 96.99           C  
+ATOM   2899  OG  SER   199     -40.873  12.883 -20.972  1.00 96.99           O  
+ATOM   2905  N   GLY   200     -39.041  14.678 -23.524  1.00 95.95           N  
+ATOM   2906  CA  GLY   200     -39.168  15.021 -24.941  1.00 95.95           C  
+ATOM   2907  C   GLY   200     -37.856  15.599 -25.501  1.00 95.95           C  
+ATOM   2908  O   GLY   200     -37.846  16.032 -26.652  1.00 95.95           O  
+ATOM   2912  N   THR   201     -36.763  15.603 -24.714  1.00 98.29           N  
+ATOM   2913  CA  THR   201     -35.409  15.979 -25.133  1.00 98.29           C  
+ATOM   2914  C   THR   201     -34.359  15.024 -24.515  1.00 98.29           C  
+ATOM   2915  O   THR   201     -34.714  14.153 -23.719  1.00 98.29           O  
+ATOM   2916  CB  THR   201     -35.081  17.469 -24.805  1.00 98.29           C  
+ATOM   2917  CG2 THR   201     -36.243  18.459 -24.947  1.00 98.29           C  
+ATOM   2918  OG1 THR   201     -34.414  17.700 -23.580  1.00 98.29           O  
+ATOM   2926  N   PHE   202     -33.079  15.189 -24.897  1.00 98.32           N  
+ATOM   2927  CA  PHE   202     -31.953  14.414 -24.355  1.00 98.32           C  
+ATOM   2928  C   PHE   202     -31.521  14.822 -22.925  1.00 98.32           C  
+ATOM   2929  O   PHE   202     -30.640  14.171 -22.365  1.00 98.32           O  
+ATOM   2930  CB  PHE   202     -30.762  14.456 -25.342  1.00 98.32           C  
+ATOM   2931  CG  PHE   202     -31.029  13.812 -26.695  1.00 98.32           C  
+ATOM   2932  CD1 PHE   202     -31.157  12.411 -26.802  1.00 98.32           C  
+ATOM   2933  CD2 PHE   202     -31.253  14.607 -27.840  1.00 98.32           C  
+ATOM   2934  CE1 PHE   202     -31.451  11.831 -28.030  1.00 98.32           C  
+ATOM   2935  CE2 PHE   202     -31.543  14.010 -29.059  1.00 98.32           C  
+ATOM   2936  CZ  PHE   202     -31.635  12.627 -29.154  1.00 98.32           C  
+ATOM   2946  N   SER   203     -32.149  15.860 -22.343  1.00 98.41           N  
+ATOM   2947  CA  SER   203     -31.883  16.376 -20.998  1.00 98.41           C  
+ATOM   2948  C   SER   203     -32.743  15.662 -19.942  1.00 98.41           C  
+ATOM   2949  O   SER   203     -33.463  16.310 -19.182  1.00 98.41           O  
+ATOM   2950  CB  SER   203     -32.050  17.911 -20.977  1.00 98.41           C  
+ATOM   2951  OG  SER   203     -30.993  18.535 -21.673  1.00 98.41           O  
+ATOM   2957  N   SER   204     -32.615  14.327 -19.899  1.00 98.33           N  
+ATOM   2958  CA  SER   204     -33.115  13.477 -18.824  1.00 98.33           C  
+ATOM   2959  C   SER   204     -31.965  13.234 -17.835  1.00 98.33           C  
+ATOM   2960  O   SER   204     -30.866  12.863 -18.252  1.00 98.33           O  
+ATOM   2961  CB  SER   204     -33.657  12.166 -19.422  1.00 98.33           C  
+ATOM   2962  OG  SER   204     -34.954  12.385 -19.940  1.00 98.33           O  
+ATOM   2968  N   MET   205     -32.229  13.499 -16.547  1.00 98.39           N  
+ATOM   2969  CA  MET   205     -31.232  13.459 -15.476  1.00 98.39           C  
+ATOM   2970  C   MET   205     -31.018  12.034 -14.943  1.00 98.39           C  
+ATOM   2971  O   MET   205     -31.928  11.206 -15.009  1.00 98.39           O  
+ATOM   2972  CB  MET   205     -31.671  14.410 -14.342  1.00 98.39           C  
+ATOM   2973  CG  MET   205     -31.909  15.876 -14.758  1.00 98.39           C  
+ATOM   2974  SD  MET   205     -30.437  16.825 -15.245  1.00 98.39           S  
+ATOM   2975  CE  MET   205     -30.404  16.578 -17.043  1.00 98.39           C  
+ATOM   2985  N   GLN   206     -29.818  11.802 -14.390  1.00 98.65           N  
+ATOM   2986  CA  GLN   206     -29.434  10.565 -13.717  1.00 98.65           C  
+ATOM   2987  C   GLN   206     -28.701  10.914 -12.418  1.00 98.65           C  
+ATOM   2988  O   GLN   206     -27.723  11.660 -12.457  1.00 98.65           O  
+ATOM   2989  CB  GLN   206     -28.577   9.704 -14.669  1.00 98.65           C  
+ATOM   2990  CG  GLN   206     -28.022   8.414 -14.030  1.00 98.65           C  
+ATOM   2991  CD  GLN   206     -27.425   7.475 -15.074  1.00 98.65           C  
+ATOM   2992  NE2 GLN   206     -27.937   6.247 -15.166  1.00 98.65           N  
+ATOM   2993  OE1 GLN   206     -26.494   7.852 -15.781  1.00 98.65           O  
+ATOM   3002  N   VAL   207     -29.171  10.333 -11.305  1.00 98.78           N  
+ATOM   3003  CA  VAL   207     -28.532  10.439  -9.996  1.00 98.78           C  
+ATOM   3004  C   VAL   207     -27.751   9.136  -9.750  1.00 98.78           C  
+ATOM   3005  O   VAL   207     -28.322   8.053  -9.885  1.00 98.78           O  
+ATOM   3006  CB  VAL   207     -29.578  10.614  -8.859  1.00 98.78           C  
+ATOM   3007  CG1 VAL   207     -28.948  10.684  -7.452  1.00 98.78           C  
+ATOM   3008  CG2 VAL   207     -30.470  11.851  -9.084  1.00 98.78           C  
+ATOM   3018  N   ASP   208     -26.460   9.265  -9.404  1.00 98.77           N  
+ATOM   3019  CA  ASP   208     -25.577   8.130  -9.127  1.00 98.77           C  
+ATOM   3020  C   ASP   208     -25.945   7.513  -7.751  1.00 98.77           C  
+ATOM   3021  O   ASP   208     -26.056   8.273  -6.786  1.00 98.77           O  
+ATOM   3022  CB  ASP   208     -24.100   8.576  -9.171  1.00 98.77           C  
+ATOM   3023  CG  ASP   208     -23.118   7.401  -9.186  1.00 98.77           C  
+ATOM   3024  OD1 ASP   208     -22.939   6.778  -8.116  1.00 98.77           O  
+ATOM   3025  OD2 ASP   208     -22.547   7.157 -10.271  1.00 98.77           O  
+ATOM   3030  N   PRO   209     -26.120   6.168  -7.673  1.00 98.71           N  
+ATOM   3031  CA  PRO   209     -26.426   5.457  -6.415  1.00 98.71           C  
+ATOM   3032  C   PRO   209     -25.540   5.714  -5.187  1.00 98.71           C  
+ATOM   3033  O   PRO   209     -26.048   5.530  -4.084  1.00 98.71           O  
+ATOM   3034  CB  PRO   209     -26.380   3.971  -6.790  1.00 98.71           C  
+ATOM   3035  CG  PRO   209     -26.743   3.947  -8.253  1.00 98.71           C  
+ATOM   3036  CD  PRO   209     -26.121   5.226  -8.797  1.00 98.71           C  
+ATOM   3044  N   TYR   210     -24.267   6.123  -5.361  1.00 98.72           N  
+ATOM   3045  CA  TYR   210     -23.338   6.372  -4.249  1.00 98.72           C  
+ATOM   3046  C   TYR   210     -23.754   7.538  -3.323  1.00 98.72           C  
+ATOM   3047  O   TYR   210     -23.401   7.516  -2.144  1.00 98.72           O  
+ATOM   3048  CB  TYR   210     -21.898   6.539  -4.788  1.00 98.72           C  
+ATOM   3049  CG  TYR   210     -20.827   6.613  -3.708  1.00 98.72           C  
+ATOM   3050  CD1 TYR   210     -20.074   7.792  -3.517  1.00 98.72           C  
+ATOM   3051  CD2 TYR   210     -20.607   5.504  -2.863  1.00 98.72           C  
+ATOM   3052  CE1 TYR   210     -19.123   7.859  -2.478  1.00 98.72           C  
+ATOM   3053  CE2 TYR   210     -19.665   5.578  -1.819  1.00 98.72           C  
+ATOM   3054  OH  TYR   210     -18.022   6.834  -0.601  1.00 98.72           O  
+ATOM   3055  CZ  TYR   210     -18.924   6.758  -1.623  1.00 98.72           C  
+ATOM   3065  N   PHE   211     -24.528   8.501  -3.854  1.00 98.86           N  
+ATOM   3066  CA  PHE   211     -25.091   9.628  -3.106  1.00 98.86           C  
+ATOM   3067  C   PHE   211     -26.407   9.291  -2.376  1.00 98.86           C  
+ATOM   3068  O   PHE   211     -26.886  10.139  -1.625  1.00 98.86           O  
+ATOM   3069  CB  PHE   211     -25.306  10.819  -4.065  1.00 98.86           C  
+ATOM   3070  CG  PHE   211     -24.036  11.327  -4.722  1.00 98.86           C  
+ATOM   3071  CD1 PHE   211     -23.088  12.048  -3.970  1.00 98.86           C  
+ATOM   3072  CD2 PHE   211     -23.722  10.958  -6.045  1.00 98.86           C  
+ATOM   3073  CE1 PHE   211     -21.883  12.424  -4.548  1.00 98.86           C  
+ATOM   3074  CE2 PHE   211     -22.507  11.333  -6.603  1.00 98.86           C  
+ATOM   3075  CZ  PHE   211     -21.592  12.065  -5.857  1.00 98.86           C  
+ATOM   3085  N   LEU   212     -26.980   8.097  -2.615  1.00 98.85           N  
+ATOM   3086  CA  LEU   212     -28.299   7.692  -2.125  1.00 98.85           C  
+ATOM   3087  C   LEU   212     -28.186   6.810  -0.875  1.00 98.85           C  
+ATOM   3088  O   LEU   212     -27.277   5.989  -0.779  1.00 98.85           O  
+ATOM   3089  CB  LEU   212     -29.064   6.958  -3.250  1.00 98.85           C  
+ATOM   3090  CG  LEU   212     -29.223   7.782  -4.549  1.00 98.85           C  
+ATOM   3091  CD1 LEU   212     -29.920   6.963  -5.651  1.00 98.85           C  
+ATOM   3092  CD2 LEU   212     -29.917   9.137  -4.310  1.00 98.85           C  
+ATOM   3104  N   GLU   213     -29.130   7.000   0.056  1.00 98.27           N  
+ATOM   3105  CA  GLU   213     -29.239   6.256   1.311  1.00 98.27           C  
+ATOM   3106  C   GLU   213     -30.247   5.094   1.183  1.00 98.27           C  
+ATOM   3107  O   GLU   213     -30.123   4.109   1.909  1.00 98.27           O  
+ATOM   3108  CB  GLU   213     -29.675   7.253   2.412  1.00 98.27           C  
+ATOM   3109  CG  GLU   213     -29.400   6.811   3.865  1.00 98.27           C  
+ATOM   3110  CD  GLU   213     -27.912   6.865   4.228  1.00 98.27           C  
+ATOM   3111  OE1 GLU   213     -27.207   5.874   3.935  1.00 98.27           O  
+ATOM   3112  OE2 GLU   213     -27.494   7.909   4.777  1.00 98.27           O  
+ATOM   3119  N   ARG   214     -31.219   5.228   0.265  1.00 98.43           N  
+ATOM   3120  CA  ARG   214     -32.273   4.256  -0.029  1.00 98.43           C  
+ATOM   3121  C   ARG   214     -33.042   4.714  -1.278  1.00 98.43           C  
+ATOM   3122  O   ARG   214     -33.079   5.907  -1.584  1.00 98.43           O  
+ATOM   3123  CB  ARG   214     -33.215   4.041   1.188  1.00 98.43           C  
+ATOM   3124  CG  ARG   214     -33.784   5.332   1.811  1.00 98.43           C  
+ATOM   3125  CD  ARG   214     -34.603   5.110   3.090  1.00 98.43           C  
+ATOM   3126  NE  ARG   214     -35.952   4.597   2.821  1.00 98.43           N  
+ATOM   3127  NH1 ARG   214     -36.414   3.924   5.022  1.00 98.43           N  
+ATOM   3128  NH2 ARG   214     -38.032   3.775   3.389  1.00 98.43           N  
+ATOM   3129  CZ  ARG   214     -36.788   4.095   3.746  1.00 98.43           C  
+ATOM   3143  N   ILE   215     -33.636   3.734  -1.973  1.00 98.94           N  
+ATOM   3144  CA  ILE   215     -34.425   3.918  -3.187  1.00 98.94           C  
+ATOM   3145  C   ILE   215     -35.806   3.290  -2.932  1.00 98.94           C  
+ATOM   3146  O   ILE   215     -35.948   2.066  -2.960  1.00 98.94           O  
+ATOM   3147  CB  ILE   215     -33.738   3.258  -4.425  1.00 98.94           C  
+ATOM   3148  CG1 ILE   215     -32.365   3.917  -4.717  1.00 98.94           C  
+ATOM   3149  CG2 ILE   215     -34.626   3.235  -5.693  1.00 98.94           C  
+ATOM   3150  CD1 ILE   215     -31.513   3.165  -5.746  1.00 98.94           C  
+ATOM   3162  N   ASP   216     -36.791   4.157  -2.660  1.00 98.90           N  
+ATOM   3163  CA  ASP   216     -38.189   3.799  -2.426  1.00 98.90           C  
+ATOM   3164  C   ASP   216     -38.954   3.780  -3.756  1.00 98.90           C  
+ATOM   3165  O   ASP   216     -38.633   4.553  -4.658  1.00 98.90           O  
+ATOM   3166  CB  ASP   216     -38.891   4.718  -1.400  1.00 98.90           C  
+ATOM   3167  CG  ASP   216     -38.210   4.800  -0.027  1.00 98.90           C  
+ATOM   3168  OD1 ASP   216     -38.949   4.623   0.962  1.00 98.90           O  
+ATOM   3169  OD2 ASP   216     -36.998   5.099   0.048  1.00 98.90           O  
+ATOM   3174  N   VAL   217     -39.945   2.883  -3.855  1.00 98.94           N  
+ATOM   3175  CA  VAL   217     -40.676   2.590  -5.086  1.00 98.94           C  
+ATOM   3176  C   VAL   217     -42.172   2.480  -4.755  1.00 98.94           C  
+ATOM   3177  O   VAL   217     -42.524   1.750  -3.831  1.00 98.94           O  
+ATOM   3178  CB  VAL   217     -40.233   1.223  -5.686  1.00 98.94           C  
+ATOM   3179  CG1 VAL   217     -40.873   0.936  -7.058  1.00 98.94           C  
+ATOM   3180  CG2 VAL   217     -38.701   1.075  -5.760  1.00 98.94           C  
+ATOM   3190  N   LEU   218     -43.012   3.190  -5.521  1.00 98.89           N  
+ATOM   3191  CA  LEU   218     -44.466   3.223  -5.376  1.00 98.89           C  
+ATOM   3192  C   LEU   218     -45.084   2.824  -6.713  1.00 98.89           C  
+ATOM   3193  O   LEU   218     -44.801   3.466  -7.724  1.00 98.89           O  
+ATOM   3194  CB  LEU   218     -44.892   4.643  -4.940  1.00 98.89           C  
+ATOM   3195  CG  LEU   218     -46.402   4.978  -4.987  1.00 98.89           C  
+ATOM   3196  CD1 LEU   218     -47.259   4.052  -4.098  1.00 98.89           C  
+ATOM   3197  CD2 LEU   218     -46.618   6.460  -4.643  1.00 98.89           C  
+ATOM   3209  N   LYS   219     -45.930   1.787  -6.686  1.00 98.83           N  
+ATOM   3210  CA  LYS   219     -46.587   1.260  -7.876  1.00 98.83           C  
+ATOM   3211  C   LYS   219     -47.928   1.961  -8.124  1.00 98.83           C  
+ATOM   3212  O   LYS   219     -48.611   2.354  -7.177  1.00 98.83           O  
+ATOM   3213  CB  LYS   219     -46.856  -0.242  -7.695  1.00 98.83           C  
+ATOM   3214  CG  LYS   219     -45.658  -1.091  -7.246  1.00 98.83           C  
+ATOM   3215  CD  LYS   219     -44.452  -1.025  -8.193  1.00 98.83           C  
+ATOM   3216  CE  LYS   219     -43.415  -2.107  -7.877  1.00 98.83           C  
+ATOM   3217  NZ  LYS   219     -42.833  -1.958  -6.532  1.00 98.83           N  
+ATOM   3231  N   GLY   220     -48.304   2.019  -9.408  1.00 98.40           N  
+ATOM   3232  CA  GLY   220     -49.623   2.439  -9.859  1.00 98.40           C  
+ATOM   3233  C   GLY   220     -49.768   3.969  -9.944  1.00 98.40           C  
+ATOM   3234  O   GLY   220     -48.890   4.696  -9.483  1.00 98.40           O  
+ATOM   3238  N   PRO   221     -50.895   4.463 -10.510  1.00 98.48           N  
+ATOM   3239  CA  PRO   221     -51.232   5.896 -10.638  1.00 98.48           C  
+ATOM   3240  C   PRO   221     -51.135   6.665  -9.306  1.00 98.48           C  
+ATOM   3241  O   PRO   221     -51.744   6.228  -8.331  1.00 98.48           O  
+ATOM   3242  CB  PRO   221     -52.676   5.869 -11.183  1.00 98.48           C  
+ATOM   3243  CG  PRO   221     -52.823   4.535 -11.874  1.00 98.48           C  
+ATOM   3244  CD  PRO   221     -51.995   3.631 -10.985  1.00 98.48           C  
+ATOM   3252  N   SER   222     -50.312   7.727  -9.268  1.00 97.68           N  
+ATOM   3253  CA  SER   222     -49.872   8.361  -8.021  1.00 97.68           C  
+ATOM   3254  C   SER   222     -49.808   9.900  -8.092  1.00 97.68           C  
+ATOM   3255  O   SER   222     -49.050  10.499  -7.327  1.00 97.68           O  
+ATOM   3256  CB  SER   222     -48.531   7.722  -7.585  1.00 97.68           C  
+ATOM   3257  OG  SER   222     -48.746   6.428  -7.061  1.00 97.68           O  
+ATOM   3263  N   SER   223     -50.610  10.538  -8.967  1.00 98.67           N  
+ATOM   3264  CA  SER   223     -50.613  12.002  -9.110  1.00 98.67           C  
+ATOM   3265  C   SER   223     -51.197  12.762  -7.916  1.00 98.67           C  
+ATOM   3266  O   SER   223     -50.868  13.934  -7.776  1.00 98.67           O  
+ATOM   3267  CB  SER   223     -51.383  12.451 -10.359  1.00 98.67           C  
+ATOM   3268  OG  SER   223     -50.710  12.081 -11.544  1.00 98.67           O  
+ATOM   3274  N   VAL   224     -52.029  12.105  -7.090  1.00 98.65           N  
+ATOM   3275  CA  VAL   224     -52.749  12.674  -5.944  1.00 98.65           C  
+ATOM   3276  C   VAL   224     -51.876  13.421  -4.897  1.00 98.65           C  
+ATOM   3277  O   VAL   224     -52.412  14.255  -4.167  1.00 98.65           O  
+ATOM   3278  CB  VAL   224     -53.592  11.561  -5.257  1.00 98.65           C  
+ATOM   3279  CG1 VAL   224     -52.738  10.462  -4.596  1.00 98.65           C  
+ATOM   3280  CG2 VAL   224     -54.635  12.103  -4.262  1.00 98.65           C  
+ATOM   3290  N   LEU   225     -50.555  13.164  -4.887  1.00 98.67           N  
+ATOM   3291  CA  LEU   225     -49.569  13.897  -4.093  1.00 98.67           C  
+ATOM   3292  C   LEU   225     -48.554  14.670  -4.955  1.00 98.67           C  
+ATOM   3293  O   LEU   225     -48.044  15.672  -4.460  1.00 98.67           O  
+ATOM   3294  CB  LEU   225     -48.807  12.905  -3.189  1.00 98.67           C  
+ATOM   3295  CG  LEU   225     -49.641  12.304  -2.044  1.00 98.67           C  
+ATOM   3296  CD1 LEU   225     -48.893  11.117  -1.424  1.00 98.67           C  
+ATOM   3297  CD2 LEU   225     -50.027  13.354  -0.979  1.00 98.67           C  
+ATOM   3309  N   TYR   226     -48.241  14.202  -6.177  1.00 98.72           N  
+ATOM   3310  CA  TYR   226     -47.048  14.626  -6.929  1.00 98.72           C  
+ATOM   3311  C   TYR   226     -47.321  15.357  -8.257  1.00 98.72           C  
+ATOM   3312  O   TYR   226     -46.367  15.875  -8.842  1.00 98.72           O  
+ATOM   3313  CB  TYR   226     -46.181  13.378  -7.194  1.00 98.72           C  
+ATOM   3314  CG  TYR   226     -45.595  12.740  -5.948  1.00 98.72           C  
+ATOM   3315  CD1 TYR   226     -44.510  13.350  -5.285  1.00 98.72           C  
+ATOM   3316  CD2 TYR   226     -46.134  11.539  -5.445  1.00 98.72           C  
+ATOM   3317  CE1 TYR   226     -43.972  12.765  -4.123  1.00 98.72           C  
+ATOM   3318  CE2 TYR   226     -45.600  10.957  -4.281  1.00 98.72           C  
+ATOM   3319  OH  TYR   226     -44.005  11.018  -2.482  1.00 98.72           O  
+ATOM   3320  CZ  TYR   226     -44.520  11.572  -3.616  1.00 98.72           C  
+ATOM   3330  N   GLY   227     -48.575  15.381  -8.734  1.00 98.62           N  
+ATOM   3331  CA  GLY   227     -48.936  15.908 -10.053  1.00 98.62           C  
+ATOM   3332  C   GLY   227     -48.482  14.932 -11.143  1.00 98.62           C  
+ATOM   3333  O   GLY   227     -48.560  13.724 -10.933  1.00 98.62           O  
+ATOM   3337  N   ARG   228     -48.040  15.450 -12.305  1.00 98.28           N  
+ATOM   3338  CA  ARG   228     -47.663  14.689 -13.509  1.00 98.28           C  
+ATOM   3339  C   ARG   228     -46.813  13.426 -13.225  1.00 98.28           C  
+ATOM   3340  O   ARG   228     -45.704  13.527 -12.696  1.00 98.28           O  
+ATOM   3341  CB  ARG   228     -47.010  15.637 -14.543  1.00 98.28           C  
+ATOM   3342  CG  ARG   228     -45.621  16.189 -14.169  1.00 98.28           C  
+ATOM   3343  CD  ARG   228     -45.096  17.240 -15.152  1.00 98.28           C  
+ATOM   3344  NE  ARG   228     -43.670  17.505 -14.914  1.00 98.28           N  
+ATOM   3345  NH1 ARG   228     -42.866  15.723 -16.202  1.00 98.28           N  
+ATOM   3346  NH2 ARG   228     -41.395  17.078 -15.046  1.00 98.28           N  
+ATOM   3347  CZ  ARG   228     -42.651  16.770 -15.393  1.00 98.28           C  
+ATOM   3361  N   SER   229     -47.393  12.253 -13.522  1.00 97.76           N  
+ATOM   3362  CA  SER   229     -46.812  10.941 -13.242  1.00 97.76           C  
+ATOM   3363  C   SER   229     -47.484   9.876 -14.119  1.00 97.76           C  
+ATOM   3364  O   SER   229     -48.672   9.986 -14.428  1.00 97.76           O  
+ATOM   3365  CB  SER   229     -46.885  10.612 -11.726  1.00 97.76           C  
+ATOM   3366  OG  SER   229     -48.181  10.247 -11.289  1.00 97.76           O  
+ATOM   3372  N   LEU   230     -46.701   8.853 -14.492  1.00 98.04           N  
+ATOM   3373  CA  LEU   230     -47.144   7.750 -15.342  1.00 98.04           C  
+ATOM   3374  C   LEU   230     -48.050   6.769 -14.559  1.00 98.04           C  
+ATOM   3375  O   LEU   230     -47.878   6.642 -13.345  1.00 98.04           O  
+ATOM   3376  CB  LEU   230     -45.906   7.025 -15.927  1.00 98.04           C  
+ATOM   3377  CG  LEU   230     -45.197   7.763 -17.090  1.00 98.04           C  
+ATOM   3378  CD1 LEU   230     -46.106   7.936 -18.325  1.00 98.04           C  
+ATOM   3379  CD2 LEU   230     -44.517   9.081 -16.671  1.00 98.04           C  
+ATOM   3391  N   PRO   231     -48.971   6.057 -15.259  1.00 98.29           N  
+ATOM   3392  CA  PRO   231     -49.834   5.024 -14.640  1.00 98.29           C  
+ATOM   3393  C   PRO   231     -49.116   3.816 -14.008  1.00 98.29           C  
+ATOM   3394  O   PRO   231     -49.746   3.099 -13.236  1.00 98.29           O  
+ATOM   3395  CB  PRO   231     -50.758   4.562 -15.779  1.00 98.29           C  
+ATOM   3396  CG  PRO   231     -50.710   5.679 -16.800  1.00 98.29           C  
+ATOM   3397  CD  PRO   231     -49.294   6.207 -16.679  1.00 98.29           C  
+ATOM   3405  N   GLY   232     -47.829   3.611 -14.334  1.00 98.29           N  
+ATOM   3406  CA  GLY   232     -46.990   2.568 -13.750  1.00 98.29           C  
+ATOM   3407  C   GLY   232     -46.510   2.926 -12.334  1.00 98.29           C  
+ATOM   3408  O   GLY   232     -46.192   2.017 -11.567  1.00 98.29           O  
+ATOM   3412  N   GLY   233     -46.479   4.225 -11.990  1.00 98.64           N  
+ATOM   3413  CA  GLY   233     -46.041   4.743 -10.699  1.00 98.64           C  
+ATOM   3414  C   GLY   233     -44.721   5.499 -10.839  1.00 98.64           C  
+ATOM   3415  O   GLY   233     -44.384   5.996 -11.916  1.00 98.64           O  
+ATOM   3419  N   LEU   234     -44.011   5.633  -9.707  1.00 98.80           N  
+ATOM   3420  CA  LEU   234     -42.821   6.468  -9.568  1.00 98.80           C  
+ATOM   3421  C   LEU   234     -41.849   5.913  -8.517  1.00 98.80           C  
+ATOM   3422  O   LEU   234     -42.242   5.142  -7.641  1.00 98.80           O  
+ATOM   3423  CB  LEU   234     -43.245   7.938  -9.314  1.00 98.80           C  
+ATOM   3424  CG  LEU   234     -44.054   8.239  -8.020  1.00 98.80           C  
+ATOM   3425  CD1 LEU   234     -43.175   8.313  -6.751  1.00 98.80           C  
+ATOM   3426  CD2 LEU   234     -44.912   9.515  -8.179  1.00 98.80           C  
+ATOM   3438  N   VAL   235     -40.587   6.349  -8.634  1.00 98.91           N  
+ATOM   3439  CA  VAL   235     -39.482   6.006  -7.744  1.00 98.91           C  
+ATOM   3440  C   VAL   235     -39.026   7.297  -7.043  1.00 98.91           C  
+ATOM   3441  O   VAL   235     -38.796   8.291  -7.728  1.00 98.91           O  
+ATOM   3442  CB  VAL   235     -38.268   5.458  -8.552  1.00 98.91           C  
+ATOM   3443  CG1 VAL   235     -37.088   5.015  -7.664  1.00 98.91           C  
+ATOM   3444  CG2 VAL   235     -38.675   4.297  -9.473  1.00 98.91           C  
+ATOM   3454  N   ALA   236     -38.882   7.250  -5.710  1.00 98.89           N  
+ATOM   3455  CA  ALA   236     -38.374   8.353  -4.898  1.00 98.89           C  
+ATOM   3456  C   ALA   236     -37.038   7.946  -4.277  1.00 98.89           C  
+ATOM   3457  O   ALA   236     -37.000   7.138  -3.348  1.00 98.89           O  
+ATOM   3458  CB  ALA   236     -39.399   8.759  -3.829  1.00 98.89           C  
+ATOM   3464  N   LEU   237     -35.968   8.541  -4.816  1.00 98.90           N  
+ATOM   3465  CA  LEU   237     -34.607   8.431  -4.314  1.00 98.90           C  
+ATOM   3466  C   LEU   237     -34.444   9.331  -3.081  1.00 98.90           C  
+ATOM   3467  O   LEU   237     -34.846  10.493  -3.127  1.00 98.90           O  
+ATOM   3468  CB  LEU   237     -33.621   8.880  -5.416  1.00 98.90           C  
+ATOM   3469  CG  LEU   237     -33.795   8.279  -6.830  1.00 98.90           C  
+ATOM   3470  CD1 LEU   237     -32.783   8.902  -7.805  1.00 98.90           C  
+ATOM   3471  CD2 LEU   237     -33.742   6.746  -6.860  1.00 98.90           C  
+ATOM   3483  N   THR   238     -33.838   8.790  -2.018  1.00 98.82           N  
+ATOM   3484  CA  THR   238     -33.517   9.534  -0.803  1.00 98.82           C  
+ATOM   3485  C   THR   238     -31.994   9.704  -0.751  1.00 98.82           C  
+ATOM   3486  O   THR   238     -31.285   8.702  -0.660  1.00 98.82           O  
+ATOM   3487  CB  THR   238     -33.966   8.750   0.457  1.00 98.82           C  
+ATOM   3488  CG2 THR   238     -33.588   9.391   1.806  1.00 98.82           C  
+ATOM   3489  OG1 THR   238     -35.372   8.597   0.427  1.00 98.82           O  
+ATOM   3497  N   SER   239     -31.520  10.959  -0.818  1.00 98.69           N  
+ATOM   3498  CA  SER   239     -30.101  11.298  -0.702  1.00 98.69           C  
+ATOM   3499  C   SER   239     -29.582  11.137   0.741  1.00 98.69           C  
+ATOM   3500  O   SER   239     -30.351  11.266   1.695  1.00 98.69           O  
+ATOM   3501  CB  SER   239     -29.848  12.707  -1.283  1.00 98.69           C  
+ATOM   3502  OG  SER   239     -30.346  13.749  -0.467  1.00 98.69           O  
+ATOM   3508  N   LYS   240     -28.274  10.869   0.857  1.00 98.48           N  
+ATOM   3509  CA  LYS   240     -27.518  10.791   2.108  1.00 98.48           C  
+ATOM   3510  C   LYS   240     -27.497  12.135   2.858  1.00 98.48           C  
+ATOM   3511  O   LYS   240     -27.155  13.156   2.261  1.00 98.48           O  
+ATOM   3512  CB  LYS   240     -26.094  10.319   1.770  1.00 98.48           C  
+ATOM   3513  CG  LYS   240     -25.984   8.812   1.495  1.00 98.48           C  
+ATOM   3514  CD  LYS   240     -24.577   8.416   1.037  1.00 98.48           C  
+ATOM   3515  CE  LYS   240     -24.308   6.907   1.058  1.00 98.48           C  
+ATOM   3516  NZ  LYS   240     -22.911   6.625   0.686  1.00 98.48           N  
+ATOM   3530  N   LYS   241     -27.869  12.094   4.149  1.00 97.85           N  
+ATOM   3531  CA  LYS   241     -28.036  13.269   5.009  1.00 97.85           C  
+ATOM   3532  C   LYS   241     -26.969  13.303   6.128  1.00 97.85           C  
+ATOM   3533  O   LYS   241     -26.543  12.230   6.560  1.00 97.85           O  
+ATOM   3534  CB  LYS   241     -29.449  13.222   5.634  1.00 97.85           C  
+ATOM   3535  CG  LYS   241     -30.616  13.297   4.629  1.00 97.85           C  
+ATOM   3536  CD  LYS   241     -30.557  14.514   3.688  1.00 97.85           C  
+ATOM   3537  CE  LYS   241     -31.855  14.764   2.907  1.00 97.85           C  
+ATOM   3538  NZ  LYS   241     -32.141  13.685   1.946  1.00 97.85           N  
+ATOM   3552  N   PRO   242     -26.575  14.519   6.592  1.00 98.31           N  
+ATOM   3553  CA  PRO   242     -25.666  14.745   7.736  1.00 98.31           C  
+ATOM   3554  C   PRO   242     -25.873  13.884   8.989  1.00 98.31           C  
+ATOM   3555  O   PRO   242     -26.964  13.865   9.559  1.00 98.31           O  
+ATOM   3556  CB  PRO   242     -25.833  16.237   8.042  1.00 98.31           C  
+ATOM   3557  CG  PRO   242     -26.082  16.851   6.682  1.00 98.31           C  
+ATOM   3558  CD  PRO   242     -26.946  15.805   5.994  1.00 98.31           C  
+ATOM   3566  N   LEU   243     -24.787  13.200   9.375  1.00 96.53           N  
+ATOM   3567  CA  LEU   243     -24.682  12.382  10.576  1.00 96.53           C  
+ATOM   3568  C   LEU   243     -24.084  13.244  11.696  1.00 96.53           C  
+ATOM   3569  O   LEU   243     -23.124  13.978  11.460  1.00 96.53           O  
+ATOM   3570  CB  LEU   243     -23.787  11.152  10.289  1.00 96.53           C  
+ATOM   3571  CG  LEU   243     -24.267  10.249   9.123  1.00 96.53           C  
+ATOM   3572  CD1 LEU   243     -23.231   9.147   8.813  1.00 96.53           C  
+ATOM   3573  CD2 LEU   243     -25.681   9.677   9.360  1.00 96.53           C  
+ATOM   3585  N   TYR   244     -24.665  13.128  12.899  1.00 95.92           N  
+ATOM   3586  CA  TYR   244     -24.287  13.895  14.090  1.00 95.92           C  
+ATOM   3587  C   TYR   244     -23.161  13.234  14.915  1.00 95.92           C  
+ATOM   3588  O   TYR   244     -22.812  13.753  15.974  1.00 95.92           O  
+ATOM   3589  CB  TYR   244     -25.557  14.182  14.916  1.00 95.92           C  
+ATOM   3590  CG  TYR   244     -26.540  15.107  14.212  1.00 95.92           C  
+ATOM   3591  CD1 TYR   244     -26.490  16.497  14.448  1.00 95.92           C  
+ATOM   3592  CD2 TYR   244     -27.496  14.591  13.310  1.00 95.92           C  
+ATOM   3593  CE1 TYR   244     -27.405  17.361  13.816  1.00 95.92           C  
+ATOM   3594  CE2 TYR   244     -28.393  15.458  12.656  1.00 95.92           C  
+ATOM   3595  OH  TYR   244     -29.265  17.668  12.322  1.00 95.92           O  
+ATOM   3596  CZ  TYR   244     -28.361  16.841  12.921  1.00 95.92           C  
+ATOM   3606  N   GLU   245     -22.572  12.150  14.384  1.00 96.35           N  
+ATOM   3607  CA  GLU   245     -21.311  11.553  14.822  1.00 96.35           C  
+ATOM   3608  C   GLU   245     -20.352  11.497  13.626  1.00 96.35           C  
+ATOM   3609  O   GLU   245     -20.807  11.364  12.487  1.00 96.35           O  
+ATOM   3610  CB  GLU   245     -21.564  10.122  15.352  1.00 96.35           C  
+ATOM   3611  CG  GLU   245     -22.361  10.033  16.669  1.00 96.35           C  
+ATOM   3612  CD  GLU   245     -21.662  10.636  17.893  1.00 96.35           C  
+ATOM   3613  OE1 GLU   245     -22.374  10.823  18.902  1.00 96.35           O  
+ATOM   3614  OE2 GLU   245     -20.442  10.904  17.821  1.00 96.35           O  
+ATOM   3621  N   ASP   246     -19.040  11.568  13.915  1.00 97.58           N  
+ATOM   3622  CA  ASP   246     -17.967  11.414  12.928  1.00 97.58           C  
+ATOM   3623  C   ASP   246     -17.964  10.036  12.252  1.00 97.58           C  
+ATOM   3624  O   ASP   246     -17.740   9.016  12.903  1.00 97.58           O  
+ATOM   3625  CB  ASP   246     -16.557  11.751  13.466  1.00 97.58           C  
+ATOM   3626  CG  ASP   246     -16.348  13.227  13.814  1.00 97.58           C  
+ATOM   3627  OD1 ASP   246     -16.780  14.071  12.997  1.00 97.58           O  
+ATOM   3628  OD2 ASP   246     -15.622  13.480  14.799  1.00 97.58           O  
+ATOM   3633  N   TYR   247     -18.189  10.082  10.936  1.00 98.36           N  
+ATOM   3634  CA  TYR   247     -18.114   8.987   9.990  1.00 98.36           C  
+ATOM   3635  C   TYR   247     -17.216   9.461   8.845  1.00 98.36           C  
+ATOM   3636  O   TYR   247     -17.518  10.483   8.227  1.00 98.36           O  
+ATOM   3637  CB  TYR   247     -19.547   8.668   9.510  1.00 98.36           C  
+ATOM   3638  CG  TYR   247     -19.661   7.677   8.363  1.00 98.36           C  
+ATOM   3639  CD1 TYR   247     -19.782   8.134   7.033  1.00 98.36           C  
+ATOM   3640  CD2 TYR   247     -19.650   6.292   8.629  1.00 98.36           C  
+ATOM   3641  CE1 TYR   247     -19.895   7.209   5.977  1.00 98.36           C  
+ATOM   3642  CE2 TYR   247     -19.770   5.368   7.573  1.00 98.36           C  
+ATOM   3643  OH  TYR   247     -20.027   4.934   5.224  1.00 98.36           O  
+ATOM   3644  CZ  TYR   247     -19.898   5.827   6.247  1.00 98.36           C  
+ATOM   3654  N   ARG   248     -16.143   8.713   8.570  1.00 98.29           N  
+ATOM   3655  CA  ARG   248     -15.335   8.893   7.369  1.00 98.29           C  
+ATOM   3656  C   ARG   248     -15.298   7.559   6.628  1.00 98.29           C  
+ATOM   3657  O   ARG   248     -15.077   6.532   7.265  1.00 98.29           O  
+ATOM   3658  CB  ARG   248     -13.901   9.354   7.709  1.00 98.29           C  
+ATOM   3659  CG  ARG   248     -13.768  10.556   8.662  1.00 98.29           C  
+ATOM   3660  CD  ARG   248     -14.190  11.901   8.051  1.00 98.29           C  
+ATOM   3661  NE  ARG   248     -14.098  12.995   9.031  1.00 98.29           N  
+ATOM   3662  NH1 ARG   248     -16.191  12.671  10.019  1.00 98.29           N  
+ATOM   3663  NH2 ARG   248     -14.777  14.292  10.834  1.00 98.29           N  
+ATOM   3664  CZ  ARG   248     -15.022  13.315   9.953  1.00 98.29           C  
+ATOM   3678  N   GLN   249     -15.480   7.607   5.303  1.00 98.62           N  
+ATOM   3679  CA  GLN   249     -15.334   6.466   4.408  1.00 98.62           C  
+ATOM   3680  C   GLN   249     -14.542   6.920   3.181  1.00 98.62           C  
+ATOM   3681  O   GLN   249     -14.771   8.019   2.676  1.00 98.62           O  
+ATOM   3682  CB  GLN   249     -16.725   5.921   4.008  1.00 98.62           C  
+ATOM   3683  CG  GLN   249     -16.679   4.646   3.130  1.00 98.62           C  
+ATOM   3684  CD  GLN   249     -18.038   4.270   2.539  1.00 98.62           C  
+ATOM   3685  NE2 GLN   249     -18.476   3.029   2.760  1.00 98.62           N  
+ATOM   3686  OE1 GLN   249     -18.666   5.074   1.852  1.00 98.62           O  
+ATOM   3695  N   ILE   250     -13.671   6.025   2.702  1.00 98.74           N  
+ATOM   3696  CA  ILE   250     -13.081   6.058   1.369  1.00 98.74           C  
+ATOM   3697  C   ILE   250     -13.323   4.676   0.742  1.00 98.74           C  
+ATOM   3698  O   ILE   250     -13.047   3.666   1.389  1.00 98.74           O  
+ATOM   3699  CB  ILE   250     -11.553   6.368   1.410  1.00 98.74           C  
+ATOM   3700  CG1 ILE   250     -11.316   7.839   1.827  1.00 98.74           C  
+ATOM   3701  CG2 ILE   250     -10.817   6.069   0.083  1.00 98.74           C  
+ATOM   3702  CD1 ILE   250      -9.862   8.166   2.193  1.00 98.74           C  
+ATOM   3714  N   THR   251     -13.817   4.667  -0.504  1.00 98.77           N  
+ATOM   3715  CA  THR   251     -14.017   3.461  -1.305  1.00 98.77           C  
+ATOM   3716  C   THR   251     -13.140   3.527  -2.570  1.00 98.77           C  
+ATOM   3717  O   THR   251     -12.923   4.611  -3.111  1.00 98.77           O  
+ATOM   3718  CB  THR   251     -15.515   3.275  -1.692  1.00 98.77           C  
+ATOM   3719  CG2 THR   251     -16.132   4.407  -2.532  1.00 98.77           C  
+ATOM   3720  OG1 THR   251     -15.708   2.082  -2.429  1.00 98.77           O  
+ATOM   3728  N   GLY   252     -12.656   2.356  -3.003  1.00 98.80           N  
+ATOM   3729  CA  GLY   252     -11.932   2.158  -4.252  1.00 98.80           C  
+ATOM   3730  C   GLY   252     -12.486   0.885  -4.899  1.00 98.80           C  
+ATOM   3731  O   GLY   252     -12.851  -0.059  -4.199  1.00 98.80           O  
+ATOM   3735  N   SER   253     -12.515   0.848  -6.238  1.00 98.83           N  
+ATOM   3736  CA  SER   253     -13.007  -0.279  -7.027  1.00 98.83           C  
+ATOM   3737  C   SER   253     -12.219  -0.394  -8.338  1.00 98.83           C  
+ATOM   3738  O   SER   253     -11.848   0.628  -8.916  1.00 98.83           O  
+ATOM   3739  CB  SER   253     -14.515  -0.108  -7.310  1.00 98.83           C  
+ATOM   3740  OG  SER   253     -15.302  -0.455  -6.192  1.00 98.83           O  
+ATOM   3746  N   ILE   254     -11.994  -1.641  -8.782  1.00 98.87           N  
+ATOM   3747  CA  ILE   254     -11.352  -1.999 -10.050  1.00 98.87           C  
+ATOM   3748  C   ILE   254     -12.075  -3.245 -10.598  1.00 98.87           C  
+ATOM   3749  O   ILE   254     -12.344  -4.169  -9.831  1.00 98.87           O  
+ATOM   3750  CB  ILE   254      -9.834  -2.345  -9.886  1.00 98.87           C  
+ATOM   3751  CG1 ILE   254      -9.024  -1.162  -9.303  1.00 98.87           C  
+ATOM   3752  CG2 ILE   254      -9.177  -2.826 -11.204  1.00 98.87           C  
+ATOM   3753  CD1 ILE   254      -7.569  -1.504  -8.945  1.00 98.87           C  
+ATOM   3765  N   GLY   255     -12.357  -3.264 -11.909  1.00 98.76           N  
+ATOM   3766  CA  GLY   255     -13.031  -4.387 -12.554  1.00 98.76           C  
+ATOM   3767  C   GLY   255     -12.600  -4.521 -14.015  1.00 98.76           C  
+ATOM   3768  O   GLY   255     -11.746  -3.780 -14.507  1.00 98.76           O  
+ATOM   3772  N   ASN   256     -13.245  -5.472 -14.712  1.00 98.61           N  
+ATOM   3773  CA  ASN   256     -13.151  -5.664 -16.165  1.00 98.61           C  
+ATOM   3774  C   ASN   256     -13.864  -4.535 -16.941  1.00 98.61           C  
+ATOM   3775  O   ASN   256     -14.522  -3.702 -16.325  1.00 98.61           O  
+ATOM   3776  CB  ASN   256     -13.647  -7.083 -16.548  1.00 98.61           C  
+ATOM   3777  CG  ASN   256     -15.162  -7.330 -16.493  1.00 98.61           C  
+ATOM   3778  ND2 ASN   256     -15.626  -8.313 -17.264  1.00 98.61           N  
+ATOM   3779  OD1 ASN   256     -15.901  -6.667 -15.769  1.00 98.61           O  
+ATOM   3786  N   MET   257     -13.706  -4.505 -18.276  1.00 98.54           N  
+ATOM   3787  CA  MET   257     -14.151  -3.407 -19.156  1.00 98.54           C  
+ATOM   3788  C   MET   257     -13.406  -2.082 -18.876  1.00 98.54           C  
+ATOM   3789  O   MET   257     -13.945  -1.023 -19.184  1.00 98.54           O  
+ATOM   3790  CB  MET   257     -15.687  -3.164 -19.105  1.00 98.54           C  
+ATOM   3791  CG  MET   257     -16.597  -4.395 -19.165  1.00 98.54           C  
+ATOM   3792  SD  MET   257     -18.340  -3.941 -18.961  1.00 98.54           S  
+ATOM   3793  CE  MET   257     -19.048  -5.593 -18.804  1.00 98.54           C  
+ATOM   3803  N   GLY   258     -12.218  -2.139 -18.250  1.00 98.43           N  
+ATOM   3804  CA  GLY   258     -11.469  -0.960 -17.817  1.00 98.43           C  
+ATOM   3805  C   GLY   258     -12.128  -0.218 -16.636  1.00 98.43           C  
+ATOM   3806  O   GLY   258     -11.753   0.930 -16.393  1.00 98.43           O  
+ATOM   3810  N   GLN   259     -13.097  -0.838 -15.925  1.00 98.81           N  
+ATOM   3811  CA  GLN   259     -13.787  -0.271 -14.760  1.00 98.81           C  
+ATOM   3812  C   GLN   259     -12.822   0.128 -13.637  1.00 98.81           C  
+ATOM   3813  O   GLN   259     -11.932  -0.645 -13.281  1.00 98.81           O  
+ATOM   3814  CB  GLN   259     -14.861  -1.237 -14.215  1.00 98.81           C  
+ATOM   3815  CG  GLN   259     -16.147  -1.279 -15.058  1.00 98.81           C  
+ATOM   3816  CD  GLN   259     -17.160  -2.278 -14.498  1.00 98.81           C  
+ATOM   3817  NE2 GLN   259     -16.975  -3.564 -14.796  1.00 98.81           N  
+ATOM   3818  OE1 GLN   259     -18.094  -1.897 -13.796  1.00 98.81           O  
+ATOM   3827  N   LYS   260     -13.037   1.340 -13.118  1.00 98.82           N  
+ATOM   3828  CA  LYS   260     -12.223   1.980 -12.097  1.00 98.82           C  
+ATOM   3829  C   LYS   260     -13.077   3.071 -11.446  1.00 98.82           C  
+ATOM   3830  O   LYS   260     -13.751   3.823 -12.148  1.00 98.82           O  
+ATOM   3831  CB  LYS   260     -10.902   2.506 -12.713  1.00 98.82           C  
+ATOM   3832  CG  LYS   260     -11.081   3.554 -13.829  1.00 98.82           C  
+ATOM   3833  CD  LYS   260      -9.814   3.779 -14.661  1.00 98.82           C  
+ATOM   3834  CE  LYS   260     -10.062   4.770 -15.806  1.00 98.82           C  
+ATOM   3835  NZ  LYS   260      -8.888   4.876 -16.687  1.00 98.82           N  
+ATOM   3849  N   GLU   261     -13.050   3.128 -10.112  1.00 98.85           N  
+ATOM   3850  CA  GLU   261     -13.878   4.036  -9.329  1.00 98.85           C  
+ATOM   3851  C   GLU   261     -13.196   4.343  -7.995  1.00 98.85           C  
+ATOM   3852  O   GLU   261     -12.541   3.473  -7.424  1.00 98.85           O  
+ATOM   3853  CB  GLU   261     -15.318   3.468  -9.226  1.00 98.85           C  
+ATOM   3854  CG  GLU   261     -16.242   4.123  -8.174  1.00 98.85           C  
+ATOM   3855  CD  GLU   261     -17.701   3.652  -8.236  1.00 98.85           C  
+ATOM   3856  OE1 GLU   261     -18.445   4.025  -7.303  1.00 98.85           O  
+ATOM   3857  OE2 GLU   261     -18.065   2.950  -9.205  1.00 98.85           O  
+ATOM   3864  N   MET   262     -13.374   5.585  -7.532  1.00 98.88           N  
+ATOM   3865  CA  MET   262     -12.930   6.069  -6.235  1.00 98.88           C  
+ATOM   3866  C   MET   262     -13.982   7.060  -5.735  1.00 98.88           C  
+ATOM   3867  O   MET   262     -14.384   7.948  -6.486  1.00 98.88           O  
+ATOM   3868  CB  MET   262     -11.511   6.675  -6.351  1.00 98.88           C  
+ATOM   3869  CG  MET   262     -10.864   7.117  -5.023  1.00 98.88           C  
+ATOM   3870  SD  MET   262     -11.358   8.741  -4.372  1.00 98.88           S  
+ATOM   3871  CE  MET   262     -10.262   8.842  -2.934  1.00 98.88           C  
+ATOM   3881  N   GLY   263     -14.393   6.897  -4.474  1.00 98.87           N  
+ATOM   3882  CA  GLY   263     -15.332   7.795  -3.820  1.00 98.87           C  
+ATOM   3883  C   GLY   263     -14.884   8.029  -2.379  1.00 98.87           C  
+ATOM   3884  O   GLY   263     -13.990   7.358  -1.859  1.00 98.87           O  
+ATOM   3888  N   PHE   264     -15.563   8.980  -1.731  1.00 98.90           N  
+ATOM   3889  CA  PHE   264     -15.445   9.261  -0.306  1.00 98.90           C  
+ATOM   3890  C   PHE   264     -16.782   9.806   0.206  1.00 98.90           C  
+ATOM   3891  O   PHE   264     -17.557  10.363  -0.570  1.00 98.90           O  
+ATOM   3892  CB  PHE   264     -14.249  10.203  -0.030  1.00 98.90           C  
+ATOM   3893  CG  PHE   264     -14.363  11.634  -0.534  1.00 98.90           C  
+ATOM   3894  CD1 PHE   264     -13.889  11.978  -1.818  1.00 98.90           C  
+ATOM   3895  CD2 PHE   264     -15.062  12.603   0.218  1.00 98.90           C  
+ATOM   3896  CE1 PHE   264     -14.041  13.275  -2.289  1.00 98.90           C  
+ATOM   3897  CE2 PHE   264     -15.215  13.890  -0.276  1.00 98.90           C  
+ATOM   3898  CZ  PHE   264     -14.700  14.228  -1.520  1.00 98.90           C  
+ATOM   3908  N   ASP   265     -17.016   9.631   1.513  1.00 98.84           N  
+ATOM   3909  CA  ASP   265     -18.246  10.008   2.199  1.00 98.84           C  
+ATOM   3910  C   ASP   265     -17.845  10.392   3.630  1.00 98.84           C  
+ATOM   3911  O   ASP   265     -17.717   9.520   4.490  1.00 98.84           O  
+ATOM   3912  CB  ASP   265     -19.301   8.875   2.094  1.00 98.84           C  
+ATOM   3913  CG  ASP   265     -20.667   9.138   2.737  1.00 98.84           C  
+ATOM   3914  OD1 ASP   265     -20.885  10.228   3.309  1.00 98.84           O  
+ATOM   3915  OD2 ASP   265     -21.502   8.212   2.640  1.00 98.84           O  
+ATOM   3920  N   PHE   266     -17.613  11.699   3.829  1.00 98.84           N  
+ATOM   3921  CA  PHE   266     -17.192  12.295   5.094  1.00 98.84           C  
+ATOM   3922  C   PHE   266     -18.381  13.070   5.674  1.00 98.84           C  
+ATOM   3923  O   PHE   266     -18.968  13.882   4.961  1.00 98.84           O  
+ATOM   3924  CB  PHE   266     -15.998  13.243   4.835  1.00 98.84           C  
+ATOM   3925  CG  PHE   266     -14.775  12.642   4.153  1.00 98.84           C  
+ATOM   3926  CD1 PHE   266     -14.380  11.305   4.383  1.00 98.84           C  
+ATOM   3927  CD2 PHE   266     -13.919  13.476   3.401  1.00 98.84           C  
+ATOM   3928  CE1 PHE   266     -13.215  10.809   3.817  1.00 98.84           C  
+ATOM   3929  CE2 PHE   266     -12.756  12.961   2.841  1.00 98.84           C  
+ATOM   3930  CZ  PHE   266     -12.409  11.631   3.042  1.00 98.84           C  
+ATOM   3940  N   SER   267     -18.717  12.805   6.944  1.00 98.78           N  
+ATOM   3941  CA  SER   267     -19.920  13.316   7.600  1.00 98.78           C  
+ATOM   3942  C   SER   267     -19.684  13.419   9.112  1.00 98.78           C  
+ATOM   3943  O   SER   267     -19.146  12.479   9.691  1.00 98.78           O  
+ATOM   3944  CB  SER   267     -21.079  12.350   7.277  1.00 98.78           C  
+ATOM   3945  OG  SER   267     -22.319  12.835   7.737  1.00 98.78           O  
+ATOM   3951  N   GLY   268     -20.108  14.525   9.739  1.00 98.38           N  
+ATOM   3952  CA  GLY   268     -19.914  14.694  11.177  1.00 98.38           C  
+ATOM   3953  C   GLY   268     -20.433  16.057  11.656  1.00 98.38           C  
+ATOM   3954  O   GLY   268     -20.795  16.903  10.838  1.00 98.38           O  
+ATOM   3958  N   PRO   269     -20.467  16.278  12.989  1.00 98.31           N  
+ATOM   3959  CA  PRO   269     -20.855  17.561  13.595  1.00 98.31           C  
+ATOM   3960  C   PRO   269     -19.735  18.615  13.497  1.00 98.31           C  
+ATOM   3961  O   PRO   269     -18.557  18.275  13.614  1.00 98.31           O  
+ATOM   3962  CB  PRO   269     -21.161  17.171  15.047  1.00 98.31           C  
+ATOM   3963  CG  PRO   269     -20.209  16.023  15.344  1.00 98.31           C  
+ATOM   3964  CD  PRO   269     -20.127  15.286  14.012  1.00 98.31           C  
+ATOM   3972  N   LEU   270     -20.138  19.876  13.284  1.00 98.30           N  
+ATOM   3973  CA  LEU   270     -19.249  21.040  13.201  1.00 98.30           C  
+ATOM   3974  C   LEU   270     -19.200  21.843  14.515  1.00 98.30           C  
+ATOM   3975  O   LEU   270     -18.329  22.704  14.642  1.00 98.30           O  
+ATOM   3976  CB  LEU   270     -19.711  21.938  12.032  1.00 98.30           C  
+ATOM   3977  CG  LEU   270     -19.588  21.274  10.642  1.00 98.30           C  
+ATOM   3978  CD1 LEU   270     -20.222  22.157   9.550  1.00 98.30           C  
+ATOM   3979  CD2 LEU   270     -18.128  20.898  10.310  1.00 98.30           C  
+ATOM   3991  N   ASP   271     -20.104  21.545  15.462  1.00 97.32           N  
+ATOM   3992  CA  ASP   271     -20.184  22.154  16.791  1.00 97.32           C  
+ATOM   3993  C   ASP   271     -20.176  21.053  17.867  1.00 97.32           C  
+ATOM   3994  O   ASP   271     -20.527  19.905  17.584  1.00 97.32           O  
+ATOM   3995  CB  ASP   271     -21.412  23.094  16.964  1.00 97.32           C  
+ATOM   3996  CG  ASP   271     -22.793  22.551  16.561  1.00 97.32           C  
+ATOM   3997  OD1 ASP   271     -22.892  21.384  16.125  1.00 97.32           O  
+ATOM   3998  OD2 ASP   271     -23.759  23.328  16.708  1.00 97.32           O  
+ATOM   4003  N   GLU   272     -19.799  21.438  19.098  1.00 95.79           N  
+ATOM   4004  CA  GLU   272     -19.805  20.573  20.282  1.00 95.79           C  
+ATOM   4005  C   GLU   272     -21.225  20.146  20.707  1.00 95.79           C  
+ATOM   4006  O   GLU   272     -21.403  19.025  21.184  1.00 95.79           O  
+ATOM   4007  CB  GLU   272     -19.025  21.280  21.415  1.00 95.79           C  
+ATOM   4008  CG  GLU   272     -18.945  20.499  22.747  1.00 95.79           C  
+ATOM   4009  CD  GLU   272     -18.080  21.168  23.822  1.00 95.79           C  
+ATOM   4010  OE1 GLU   272     -18.035  20.593  24.932  1.00 95.79           O  
+ATOM   4011  OE2 GLU   272     -17.473  22.223  23.533  1.00 95.79           O  
+ATOM   4018  N   GLU   273     -22.203  21.042  20.495  1.00 95.36           N  
+ATOM   4019  CA  GLU   273     -23.618  20.861  20.812  1.00 95.36           C  
+ATOM   4020  C   GLU   273     -24.348  19.877  19.872  1.00 95.36           C  
+ATOM   4021  O   GLU   273     -25.431  19.422  20.241  1.00 95.36           O  
+ATOM   4022  CB  GLU   273     -24.336  22.233  20.819  1.00 95.36           C  
+ATOM   4023  CG  GLU   273     -23.873  23.257  21.883  1.00 95.36           C  
+ATOM   4024  CD  GLU   273     -22.515  23.929  21.639  1.00 95.36           C  
+ATOM   4025  OE1 GLU   273     -21.933  24.395  22.642  1.00 95.36           O  
+ATOM   4026  OE2 GLU   273     -22.082  23.980  20.467  1.00 95.36           O  
+ATOM   4033  N   LYS   274     -23.763  19.574  18.695  1.00 96.72           N  
+ATOM   4034  CA  LYS   274     -24.287  18.677  17.653  1.00 96.72           C  
+ATOM   4035  C   LYS   274     -25.629  19.173  17.080  1.00 96.72           C  
+ATOM   4036  O   LYS   274     -26.622  18.446  17.101  1.00 96.72           O  
+ATOM   4037  CB  LYS   274     -24.340  17.209  18.149  1.00 96.72           C  
+ATOM   4038  CG  LYS   274     -22.955  16.623  18.461  1.00 96.72           C  
+ATOM   4039  CD  LYS   274     -23.027  15.212  19.060  1.00 96.72           C  
+ATOM   4040  CE  LYS   274     -21.632  14.616  19.287  1.00 96.72           C  
+ATOM   4041  NZ  LYS   274     -21.699  13.336  20.007  1.00 96.72           N  
+ATOM   4055  N   ARG   275     -25.620  20.425  16.602  1.00 96.45           N  
+ATOM   4056  CA  ARG   275     -26.769  21.116  16.012  1.00 96.45           C  
+ATOM   4057  C   ARG   275     -26.500  21.464  14.542  1.00 96.45           C  
+ATOM   4058  O   ARG   275     -27.442  21.503  13.755  1.00 96.45           O  
+ATOM   4059  CB  ARG   275     -27.087  22.400  16.807  1.00 96.45           C  
+ATOM   4060  CG  ARG   275     -27.102  22.207  18.334  1.00 96.45           C  
+ATOM   4061  CD  ARG   275     -27.532  23.463  19.098  1.00 96.45           C  
+ATOM   4062  NE  ARG   275     -28.978  23.686  18.984  1.00 96.45           N  
+ATOM   4063  NH1 ARG   275     -28.952  26.025  19.167  1.00 96.45           N  
+ATOM   4064  NH2 ARG   275     -30.944  24.875  18.980  1.00 96.45           N  
+ATOM   4065  CZ  ARG   275     -29.612  24.866  19.045  1.00 96.45           C  
+ATOM   4079  N   ILE   276     -25.222  21.687  14.197  1.00 98.23           N  
+ATOM   4080  CA  ILE   276     -24.756  21.900  12.834  1.00 98.23           C  
+ATOM   4081  C   ILE   276     -23.904  20.679  12.457  1.00 98.23           C  
+ATOM   4082  O   ILE   276     -22.985  20.330  13.199  1.00 98.23           O  
+ATOM   4083  CB  ILE   276     -23.885  23.185  12.706  1.00 98.23           C  
+ATOM   4084  CG1 ILE   276     -24.659  24.439  13.181  1.00 98.23           C  
+ATOM   4085  CG2 ILE   276     -23.363  23.407  11.267  1.00 98.23           C  
+ATOM   4086  CD1 ILE   276     -23.793  25.702  13.290  1.00 98.23           C  
+ATOM   4098  N   ALA   277     -24.221  20.058  11.313  1.00 98.65           N  
+ATOM   4099  CA  ALA   277     -23.516  18.886  10.800  1.00 98.65           C  
+ATOM   4100  C   ALA   277     -23.466  18.933   9.273  1.00 98.65           C  
+ATOM   4101  O   ALA   277     -24.446  19.331   8.646  1.00 98.65           O  
+ATOM   4102  CB  ALA   277     -24.205  17.604  11.303  1.00 98.65           C  
+ATOM   4108  N   TYR   278     -22.333  18.493   8.707  1.00 98.80           N  
+ATOM   4109  CA  TYR   278     -22.095  18.431   7.265  1.00 98.80           C  
+ATOM   4110  C   TYR   278     -22.154  16.978   6.764  1.00 98.80           C  
+ATOM   4111  O   TYR   278     -22.070  16.041   7.560  1.00 98.80           O  
+ATOM   4112  CB  TYR   278     -20.723  19.082   6.950  1.00 98.80           C  
+ATOM   4113  CG  TYR   278     -19.489  18.218   7.183  1.00 98.80           C  
+ATOM   4114  CD1 TYR   278     -19.004  18.017   8.490  1.00 98.80           C  
+ATOM   4115  CD2 TYR   278     -18.843  17.585   6.099  1.00 98.80           C  
+ATOM   4116  CE1 TYR   278     -17.904  17.169   8.720  1.00 98.80           C  
+ATOM   4117  CE2 TYR   278     -17.740  16.740   6.326  1.00 98.80           C  
+ATOM   4118  OH  TYR   278     -16.215  15.695   7.862  1.00 98.80           O  
+ATOM   4119  CZ  TYR   278     -17.274  16.525   7.638  1.00 98.80           C  
+ATOM   4129  N   ARG   279     -22.210  16.844   5.430  1.00 98.86           N  
+ATOM   4130  CA  ARG   279     -21.916  15.614   4.706  1.00 98.86           C  
+ATOM   4131  C   ARG   279     -21.420  15.978   3.306  1.00 98.86           C  
+ATOM   4132  O   ARG   279     -22.218  16.404   2.473  1.00 98.86           O  
+ATOM   4133  CB  ARG   279     -23.116  14.649   4.727  1.00 98.86           C  
+ATOM   4134  CG  ARG   279     -22.850  13.264   4.105  1.00 98.86           C  
+ATOM   4135  CD  ARG   279     -23.838  12.220   4.655  1.00 98.86           C  
+ATOM   4136  NE  ARG   279     -23.440  10.833   4.385  1.00 98.86           N  
+ATOM   4137  NH1 ARG   279     -25.377   9.853   5.278  1.00 98.86           N  
+ATOM   4138  NH2 ARG   279     -23.722   8.529   4.381  1.00 98.86           N  
+ATOM   4139  CZ  ARG   279     -24.180   9.748   4.683  1.00 98.86           C  
+ATOM   4153  N   LEU   280     -20.105  15.815   3.098  1.00 98.93           N  
+ATOM   4154  CA  LEU   280     -19.425  16.019   1.826  1.00 98.93           C  
+ATOM   4155  C   LEU   280     -19.085  14.643   1.248  1.00 98.93           C  
+ATOM   4156  O   LEU   280     -18.270  13.919   1.823  1.00 98.93           O  
+ATOM   4157  CB  LEU   280     -18.159  16.881   2.041  1.00 98.93           C  
+ATOM   4158  CG  LEU   280     -17.405  17.241   0.736  1.00 98.93           C  
+ATOM   4159  CD1 LEU   280     -18.265  18.103  -0.209  1.00 98.93           C  
+ATOM   4160  CD2 LEU   280     -16.038  17.888   1.038  1.00 98.93           C  
+ATOM   4172  N   ILE   281     -19.721  14.329   0.114  1.00 98.93           N  
+ATOM   4173  CA  ILE   281     -19.535  13.081  -0.618  1.00 98.93           C  
+ATOM   4174  C   ILE   281     -18.961  13.443  -1.992  1.00 98.93           C  
+ATOM   4175  O   ILE   281     -19.449  14.392  -2.601  1.00 98.93           O  
+ATOM   4176  CB  ILE   281     -20.890  12.344  -0.834  1.00 98.93           C  
+ATOM   4177  CG1 ILE   281     -21.639  12.194   0.508  1.00 98.93           C  
+ATOM   4178  CG2 ILE   281     -20.719  10.969  -1.526  1.00 98.93           C  
+ATOM   4179  CD1 ILE   281     -22.981  11.473   0.410  1.00 98.93           C  
+ATOM   4191  N   GLY   282     -17.953  12.688  -2.449  1.00 98.88           N  
+ATOM   4192  CA  GLY   282     -17.341  12.862  -3.763  1.00 98.88           C  
+ATOM   4193  C   GLY   282     -17.272  11.515  -4.482  1.00 98.88           C  
+ATOM   4194  O   GLY   282     -17.369  10.453  -3.868  1.00 98.88           O  
+ATOM   4198  N   LEU   283     -17.077  11.588  -5.806  1.00 98.79           N  
+ATOM   4199  CA  LEU   283     -16.991  10.450  -6.712  1.00 98.79           C  
+ATOM   4200  C   LEU   283     -16.200  10.856  -7.963  1.00 98.79           C  
+ATOM   4201  O   LEU   283     -16.449  11.921  -8.526  1.00 98.79           O  
+ATOM   4202  CB  LEU   283     -18.420   9.959  -7.056  1.00 98.79           C  
+ATOM   4203  CG  LEU   283     -18.513   8.820  -8.098  1.00 98.79           C  
+ATOM   4204  CD1 LEU   283     -17.741   7.560  -7.659  1.00 98.79           C  
+ATOM   4205  CD2 LEU   283     -19.983   8.513  -8.440  1.00 98.79           C  
+ATOM   4217  N   GLY   284     -15.305   9.962  -8.399  1.00 98.91           N  
+ATOM   4218  CA  GLY   284     -14.670   9.996  -9.709  1.00 98.91           C  
+ATOM   4219  C   GLY   284     -14.634   8.543 -10.179  1.00 98.91           C  
+ATOM   4220  O   GLY   284     -14.113   7.684  -9.468  1.00 98.91           O  
+ATOM   4224  N   LYS   285     -15.162   8.269 -11.380  1.00 98.76           N  
+ATOM   4225  CA  LYS   285     -15.186   6.931 -11.966  1.00 98.76           C  
+ATOM   4226  C   LYS   285     -15.061   6.998 -13.490  1.00 98.76           C  
+ATOM   4227  O   LYS   285     -15.477   7.976 -14.111  1.00 98.76           O  
+ATOM   4228  CB  LYS   285     -16.429   6.145 -11.481  1.00 98.76           C  
+ATOM   4229  CG  LYS   285     -17.798   6.584 -12.033  1.00 98.76           C  
+ATOM   4230  CD  LYS   285     -18.955   5.798 -11.388  1.00 98.76           C  
+ATOM   4231  CE  LYS   285     -20.169   5.610 -12.310  1.00 98.76           C  
+ATOM   4232  NZ  LYS   285     -21.288   4.975 -11.593  1.00 98.76           N  
+ATOM   4246  N   GLY   286     -14.478   5.930 -14.047  1.00 98.75           N  
+ATOM   4247  CA  GLY   286     -14.268   5.747 -15.473  1.00 98.75           C  
+ATOM   4248  C   GLY   286     -14.451   4.265 -15.805  1.00 98.75           C  
+ATOM   4249  O   GLY   286     -14.408   3.395 -14.935  1.00 98.75           O  
+ATOM   4253  N   SER   287     -14.630   3.990 -17.099  1.00 98.81           N  
+ATOM   4254  CA  SER   287     -14.789   2.660 -17.674  1.00 98.81           C  
+ATOM   4255  C   SER   287     -14.743   2.794 -19.202  1.00 98.81           C  
+ATOM   4256  O   SER   287     -15.001   3.868 -19.747  1.00 98.81           O  
+ATOM   4257  CB  SER   287     -16.113   2.015 -17.174  1.00 98.81           C  
+ATOM   4258  OG  SER   287     -16.320   0.709 -17.672  1.00 98.81           O  
+ATOM   4264  N   ASP   288     -14.513   1.657 -19.869  1.00 97.76           N  
+ATOM   4265  CA  ASP   288     -14.954   1.407 -21.242  1.00 97.76           C  
+ATOM   4266  C   ASP   288     -16.436   0.960 -21.172  1.00 97.76           C  
+ATOM   4267  O   ASP   288     -17.189   1.459 -20.335  1.00 97.76           O  
+ATOM   4268  CB  ASP   288     -14.033   0.417 -22.017  1.00 97.76           C  
+ATOM   4269  CG  ASP   288     -12.523   0.616 -21.818  1.00 97.76           C  
+ATOM   4270  OD1 ASP   288     -12.099   1.773 -21.597  1.00 97.76           O  
+ATOM   4271  OD2 ASP   288     -11.796  -0.386 -21.989  1.00 97.76           O  
+ATOM   4276  N   THR   289     -16.830   0.001 -22.012  1.00 98.38           N  
+ATOM   4277  CA  THR   289     -18.044  -0.806 -21.864  1.00 98.38           C  
+ATOM   4278  C   THR   289     -17.747  -2.174 -22.518  1.00 98.38           C  
+ATOM   4279  O   THR   289     -16.587  -2.468 -22.825  1.00 98.38           O  
+ATOM   4280  CB  THR   289     -19.299  -0.146 -22.521  1.00 98.38           C  
+ATOM   4281  CG2 THR   289     -19.745   1.191 -21.913  1.00 98.38           C  
+ATOM   4282  OG1 THR   289     -19.120   0.030 -23.909  1.00 98.38           O  
+ATOM   4290  N   GLN   290     -18.786  -2.997 -22.740  1.00 98.64           N  
+ATOM   4291  CA  GLN   290     -18.692  -4.163 -23.621  1.00 98.64           C  
+ATOM   4292  C   GLN   290     -18.499  -3.757 -25.097  1.00 98.64           C  
+ATOM   4293  O   GLN   290     -17.818  -4.475 -25.821  1.00 98.64           O  
+ATOM   4294  CB  GLN   290     -19.915  -5.079 -23.413  1.00 98.64           C  
+ATOM   4295  CG  GLN   290     -21.278  -4.529 -23.882  1.00 98.64           C  
+ATOM   4296  CD  GLN   290     -22.433  -5.449 -23.479  1.00 98.64           C  
+ATOM   4297  NE2 GLN   290     -23.348  -5.740 -24.404  1.00 98.64           N  
+ATOM   4298  OE1 GLN   290     -22.512  -5.879 -22.332  1.00 98.64           O  
+ATOM   4307  N   PHE   291     -19.070  -2.606 -25.494  1.00 98.74           N  
+ATOM   4308  CA  PHE   291     -19.034  -2.060 -26.848  1.00 98.74           C  
+ATOM   4309  C   PHE   291     -17.674  -1.402 -27.143  1.00 98.74           C  
+ATOM   4310  O   PHE   291     -17.155  -0.669 -26.299  1.00 98.74           O  
+ATOM   4311  CB  PHE   291     -20.186  -1.046 -27.016  1.00 98.74           C  
+ATOM   4312  CG  PHE   291     -21.558  -1.564 -26.609  1.00 98.74           C  
+ATOM   4313  CD1 PHE   291     -22.260  -2.462 -27.438  1.00 98.74           C  
+ATOM   4314  CD2 PHE   291     -22.075  -1.279 -25.327  1.00 98.74           C  
+ATOM   4315  CE1 PHE   291     -23.478  -2.986 -27.027  1.00 98.74           C  
+ATOM   4316  CE2 PHE   291     -23.293  -1.813 -24.931  1.00 98.74           C  
+ATOM   4317  CZ  PHE   291     -23.996  -2.658 -25.780  1.00 98.74           C  
+ATOM   4327  N   ASP   292     -17.142  -1.664 -28.350  1.00 98.29           N  
+ATOM   4328  CA  ASP   292     -15.876  -1.122 -28.864  1.00 98.29           C  
+ATOM   4329  C   ASP   292     -15.883   0.411 -28.966  1.00 98.29           C  
+ATOM   4330  O   ASP   292     -16.879   0.985 -29.402  1.00 98.29           O  
+ATOM   4331  CB  ASP   292     -15.477  -1.710 -30.242  1.00 98.29           C  
+ATOM   4332  CG  ASP   292     -15.421  -3.239 -30.315  1.00 98.29           C  
+ATOM   4333  OD1 ASP   292     -15.141  -3.865 -29.269  1.00 98.29           O  
+ATOM   4334  OD2 ASP   292     -15.569  -3.750 -31.447  1.00 98.29           O  
+ATOM   4339  N   HIS   293     -14.751   1.033 -28.588  1.00 98.17           N  
+ATOM   4340  CA  HIS   293     -14.449   2.475 -28.657  1.00 98.17           C  
+ATOM   4341  C   HIS   293     -15.220   3.370 -27.665  1.00 98.17           C  
+ATOM   4342  O   HIS   293     -14.782   4.495 -27.423  1.00 98.17           O  
+ATOM   4343  CB  HIS   293     -14.593   3.012 -30.101  1.00 98.17           C  
+ATOM   4344  CG  HIS   293     -13.848   2.216 -31.144  1.00 98.17           C  
+ATOM   4345  CD2 HIS   293     -14.290   1.354 -32.123  1.00 98.17           C  
+ATOM   4346  ND1 HIS   293     -12.470   2.246 -31.267  1.00 98.17           N  
+ATOM   4347  CE1 HIS   293     -12.147   1.427 -32.272  1.00 98.17           C  
+ATOM   4348  NE2 HIS   293     -13.201   0.850 -32.835  1.00 98.17           N  
+ATOM   4356  N   VAL   294     -16.331   2.866 -27.107  1.00 98.62           N  
+ATOM   4357  CA  VAL   294     -17.210   3.560 -26.172  1.00 98.62           C  
+ATOM   4358  C   VAL   294     -16.575   3.649 -24.774  1.00 98.62           C  
+ATOM   4359  O   VAL   294     -16.032   2.653 -24.290  1.00 98.62           O  
+ATOM   4360  CB  VAL   294     -18.554   2.791 -26.045  1.00 98.62           C  
+ATOM   4361  CG1 VAL   294     -19.485   3.301 -24.931  1.00 98.62           C  
+ATOM   4362  CG2 VAL   294     -19.329   2.784 -27.372  1.00 98.62           C  
+ATOM   4372  N   LYS   295     -16.719   4.827 -24.146  1.00 98.67           N  
+ATOM   4373  CA  LYS   295     -16.305   5.097 -22.771  1.00 98.67           C  
+ATOM   4374  C   LYS   295     -17.511   5.557 -21.940  1.00 98.67           C  
+ATOM   4375  O   LYS   295     -18.425   6.184 -22.474  1.00 98.67           O  
+ATOM   4376  CB  LYS   295     -15.213   6.194 -22.756  1.00 98.67           C  
+ATOM   4377  CG  LYS   295     -13.970   5.918 -23.624  1.00 98.67           C  
+ATOM   4378  CD  LYS   295     -13.239   4.604 -23.305  1.00 98.67           C  
+ATOM   4379  CE  LYS   295     -12.002   4.399 -24.189  1.00 98.67           C  
+ATOM   4380  NZ  LYS   295     -11.488   3.025 -24.074  1.00 98.67           N  
+ATOM   4394  N   GLU   296     -17.438   5.285 -20.630  1.00 98.76           N  
+ATOM   4395  CA  GLU   296     -18.246   5.906 -19.583  1.00 98.76           C  
+ATOM   4396  C   GLU   296     -17.292   6.664 -18.654  1.00 98.76           C  
+ATOM   4397  O   GLU   296     -16.200   6.171 -18.372  1.00 98.76           O  
+ATOM   4398  CB  GLU   296     -19.015   4.830 -18.788  1.00 98.76           C  
+ATOM   4399  CG  GLU   296     -20.198   4.245 -19.573  1.00 98.76           C  
+ATOM   4400  CD  GLU   296     -20.994   3.163 -18.838  1.00 98.76           C  
+ATOM   4401  OE1 GLU   296     -21.848   2.551 -19.515  1.00 98.76           O  
+ATOM   4402  OE2 GLU   296     -20.761   2.965 -17.625  1.00 98.76           O  
+ATOM   4409  N   GLU   297     -17.716   7.843 -18.184  1.00 98.88           N  
+ATOM   4410  CA  GLU   297     -16.919   8.680 -17.293  1.00 98.88           C  
+ATOM   4411  C   GLU   297     -17.847   9.617 -16.516  1.00 98.88           C  
+ATOM   4412  O   GLU   297     -18.822  10.112 -17.082  1.00 98.88           O  
+ATOM   4413  CB  GLU   297     -15.834   9.417 -18.111  1.00 98.88           C  
+ATOM   4414  CG  GLU   297     -14.804  10.202 -17.274  1.00 98.88           C  
+ATOM   4415  CD  GLU   297     -13.654  10.761 -18.121  1.00 98.88           C  
+ATOM   4416  OE1 GLU   297     -12.596  11.045 -17.518  1.00 98.88           O  
+ATOM   4417  OE2 GLU   297     -13.840  10.902 -19.350  1.00 98.88           O  
+ATOM   4424  N   ARG   298     -17.523   9.826 -15.233  1.00 98.88           N  
+ATOM   4425  CA  ARG   298     -18.304  10.626 -14.297  1.00 98.88           C  
+ATOM   4426  C   ARG   298     -17.394  11.197 -13.209  1.00 98.88           C  
+ATOM   4427  O   ARG   298     -16.569  10.475 -12.653  1.00 98.88           O  
+ATOM   4428  CB  ARG   298     -19.460   9.773 -13.721  1.00 98.88           C  
+ATOM   4429  CG  ARG   298     -20.208  10.393 -12.518  1.00 98.88           C  
+ATOM   4430  CD  ARG   298     -21.502   9.648 -12.168  1.00 98.88           C  
+ATOM   4431  NE  ARG   298     -22.500   9.818 -13.227  1.00 98.88           N  
+ATOM   4432  NH1 ARG   298     -23.900   8.015 -12.687  1.00 98.88           N  
+ATOM   4433  NH2 ARG   298     -24.364   9.385 -14.496  1.00 98.88           N  
+ATOM   4434  CZ  ARG   298     -23.586   9.066 -13.457  1.00 98.88           C  
+ATOM   4448  N   TYR   299     -17.632  12.473 -12.891  1.00 98.94           N  
+ATOM   4449  CA  TYR   299     -17.091  13.186 -11.741  1.00 98.94           C  
+ATOM   4450  C   TYR   299     -18.270  13.889 -11.070  1.00 98.94           C  
+ATOM   4451  O   TYR   299     -19.065  14.512 -11.769  1.00 98.94           O  
+ATOM   4452  CB  TYR   299     -16.029  14.203 -12.199  1.00 98.94           C  
+ATOM   4453  CG  TYR   299     -14.860  13.567 -12.922  1.00 98.94           C  
+ATOM   4454  CD1 TYR   299     -13.873  12.873 -12.192  1.00 98.94           C  
+ATOM   4455  CD2 TYR   299     -14.788  13.618 -14.330  1.00 98.94           C  
+ATOM   4456  CE1 TYR   299     -12.827  12.217 -12.868  1.00 98.94           C  
+ATOM   4457  CE2 TYR   299     -13.741  12.962 -15.004  1.00 98.94           C  
+ATOM   4458  OH  TYR   299     -11.770  11.589 -14.927  1.00 98.94           O  
+ATOM   4459  CZ  TYR   299     -12.766  12.253 -14.274  1.00 98.94           C  
+ATOM   4469  N   ALA   300     -18.377  13.777  -9.741  1.00 98.93           N  
+ATOM   4470  CA  ALA   300     -19.497  14.331  -8.987  1.00 98.93           C  
+ATOM   4471  C   ALA   300     -19.102  14.642  -7.542  1.00 98.93           C  
+ATOM   4472  O   ALA   300     -18.156  14.056  -7.017  1.00 98.93           O  
+ATOM   4473  CB  ALA   300     -20.691  13.363  -9.063  1.00 98.93           C  
+ATOM   4479  N   ILE   301     -19.856  15.565  -6.929  1.00 98.94           N  
+ATOM   4480  CA  ILE   301     -19.667  16.009  -5.552  1.00 98.94           C  
+ATOM   4481  C   ILE   301     -20.986  16.590  -5.010  1.00 98.94           C  
+ATOM   4482  O   ILE   301     -21.676  17.308  -5.732  1.00 98.94           O  
+ATOM   4483  CB  ILE   301     -18.502  17.040  -5.423  1.00 98.94           C  
+ATOM   4484  CG1 ILE   301     -18.119  17.323  -3.952  1.00 98.94           C  
+ATOM   4485  CG2 ILE   301     -18.740  18.355  -6.197  1.00 98.94           C  
+ATOM   4486  CD1 ILE   301     -16.779  18.052  -3.782  1.00 98.94           C  
+ATOM   4498  N   ALA   302     -21.308  16.254  -3.751  1.00 98.94           N  
+ATOM   4499  CA  ALA   302     -22.559  16.610  -3.086  1.00 98.94           C  
+ATOM   4500  C   ALA   302     -22.295  17.172  -1.675  1.00 98.94           C  
+ATOM   4501  O   ALA   302     -22.310  16.400  -0.715  1.00 98.94           O  
+ATOM   4502  CB  ALA   302     -23.481  15.380  -3.054  1.00 98.94           C  
+ATOM   4508  N   PRO   303     -22.065  18.502  -1.562  1.00 98.91           N  
+ATOM   4509  CA  PRO   303     -22.024  19.186  -0.258  1.00 98.91           C  
+ATOM   4510  C   PRO   303     -23.435  19.395   0.329  1.00 98.91           C  
+ATOM   4511  O   PRO   303     -24.267  20.036  -0.311  1.00 98.91           O  
+ATOM   4512  CB  PRO   303     -21.333  20.521  -0.587  1.00 98.91           C  
+ATOM   4513  CG  PRO   303     -21.712  20.815  -2.030  1.00 98.91           C  
+ATOM   4514  CD  PRO   303     -21.783  19.430  -2.665  1.00 98.91           C  
+ATOM   4522  N   THR   304     -23.671  18.861   1.537  1.00 98.87           N  
+ATOM   4523  CA  THR   304     -24.920  19.021   2.287  1.00 98.87           C  
+ATOM   4524  C   THR   304     -24.605  19.532   3.709  1.00 98.87           C  
+ATOM   4525  O   THR   304     -23.550  19.193   4.246  1.00 98.87           O  
+ATOM   4526  CB  THR   304     -25.687  17.673   2.394  1.00 98.87           C  
+ATOM   4527  CG2 THR   304     -27.076  17.766   3.048  1.00 98.87           C  
+ATOM   4528  OG1 THR   304     -25.891  17.135   1.101  1.00 98.87           O  
+ATOM   4536  N   LEU   305     -25.506  20.350   4.285  1.00 98.86           N  
+ATOM   4537  CA  LEU   305     -25.319  20.995   5.587  1.00 98.86           C  
+ATOM   4538  C   LEU   305     -26.663  21.142   6.319  1.00 98.86           C  
+ATOM   4539  O   LEU   305     -27.486  21.958   5.911  1.00 98.86           O  
+ATOM   4540  CB  LEU   305     -24.601  22.354   5.384  1.00 98.86           C  
+ATOM   4541  CG  LEU   305     -24.344  23.183   6.667  1.00 98.86           C  
+ATOM   4542  CD1 LEU   305     -23.432  22.451   7.671  1.00 98.86           C  
+ATOM   4543  CD2 LEU   305     -23.813  24.589   6.323  1.00 98.86           C  
+ATOM   4555  N   ALA   306     -26.822  20.389   7.418  1.00 98.58           N  
+ATOM   4556  CA  ALA   306     -27.917  20.503   8.381  1.00 98.58           C  
+ATOM   4557  C   ALA   306     -27.599  21.579   9.428  1.00 98.58           C  
+ATOM   4558  O   ALA   306     -26.455  21.663   9.875  1.00 98.58           O  
+ATOM   4559  CB  ALA   306     -28.131  19.141   9.058  1.00 98.58           C  
+ATOM   4565  N   ILE   307     -28.617  22.376   9.788  1.00 98.45           N  
+ATOM   4566  CA  ILE   307     -28.547  23.455  10.775  1.00 98.45           C  
+ATOM   4567  C   ILE   307     -29.849  23.423  11.594  1.00 98.45           C  
+ATOM   4568  O   ILE   307     -30.914  23.720  11.051  1.00 98.45           O  
+ATOM   4569  CB  ILE   307     -28.411  24.869  10.118  1.00 98.45           C  
+ATOM   4570  CG1 ILE   307     -27.134  24.989   9.253  1.00 98.45           C  
+ATOM   4571  CG2 ILE   307     -28.459  26.024  11.151  1.00 98.45           C  
+ATOM   4572  CD1 ILE   307     -27.061  26.275   8.417  1.00 98.45           C  
+ATOM   4584  N   ASP   308     -29.729  23.077  12.884  1.00 97.34           N  
+ATOM   4585  CA  ASP   308     -30.834  23.008  13.840  1.00 97.34           C  
+ATOM   4586  C   ASP   308     -30.865  24.299  14.672  1.00 97.34           C  
+ATOM   4587  O   ASP   308     -30.086  24.438  15.616  1.00 97.34           O  
+ATOM   4588  CB  ASP   308     -30.779  21.746  14.743  1.00 97.34           C  
+ATOM   4589  CG  ASP   308     -30.590  20.423  13.990  1.00 97.34           C  
+ATOM   4590  OD1 ASP   308     -31.102  20.315  12.854  1.00 97.34           O  
+ATOM   4591  OD2 ASP   308     -30.000  19.504  14.597  1.00 97.34           O  
+ATOM   4596  N   PHE   309     -31.769  25.226  14.300  1.00 96.26           N  
+ATOM   4597  CA  PHE   309     -32.014  26.490  15.011  1.00 96.26           C  
+ATOM   4598  C   PHE   309     -32.651  26.281  16.397  1.00 96.26           C  
+ATOM   4599  O   PHE   309     -32.364  27.036  17.326  1.00 96.26           O  
+ATOM   4600  CB  PHE   309     -32.932  27.400  14.171  1.00 96.26           C  
+ATOM   4601  CG  PHE   309     -32.384  27.817  12.821  1.00 96.26           C  
+ATOM   4602  CD1 PHE   309     -31.434  28.856  12.728  1.00 96.26           C  
+ATOM   4603  CD2 PHE   309     -32.722  27.088  11.663  1.00 96.26           C  
+ATOM   4604  CE1 PHE   309     -30.898  29.195  11.492  1.00 96.26           C  
+ATOM   4605  CE2 PHE   309     -32.186  27.454  10.438  1.00 96.26           C  
+ATOM   4606  CZ  PHE   309     -31.281  28.503  10.350  1.00 96.26           C  
+ATOM   4616  N   SER   310     -33.484  25.238  16.496  1.00 94.39           N  
+ATOM   4617  CA  SER   310     -34.139  24.737  17.697  1.00 94.39           C  
+ATOM   4618  C   SER   310     -34.375  23.229  17.517  1.00 94.39           C  
+ATOM   4619  O   SER   310     -34.126  22.691  16.438  1.00 94.39           O  
+ATOM   4620  CB  SER   310     -35.419  25.559  17.986  1.00 94.39           C  
+ATOM   4621  OG  SER   310     -36.447  25.341  17.040  1.00 94.39           O  
+ATOM   4627  N   ASP   311     -34.880  22.563  18.566  1.00 92.51           N  
+ATOM   4628  CA  ASP   311     -35.393  21.186  18.477  1.00 92.51           C  
+ATOM   4629  C   ASP   311     -36.606  21.097  17.527  1.00 92.51           C  
+ATOM   4630  O   ASP   311     -36.767  20.102  16.824  1.00 92.51           O  
+ATOM   4631  CB  ASP   311     -35.738  20.561  19.851  1.00 92.51           C  
+ATOM   4632  CG  ASP   311     -34.746  20.885  20.973  1.00 92.51           C  
+ATOM   4633  OD1 ASP   311     -33.959  19.977  21.319  1.00 92.51           O  
+ATOM   4634  OD2 ASP   311     -34.805  22.029  21.477  1.00 92.51           O  
+ATOM   4639  N   ASP   312     -37.395  22.181  17.493  1.00 95.86           N  
+ATOM   4640  CA  ASP   312     -38.556  22.382  16.634  1.00 95.86           C  
+ATOM   4641  C   ASP   312     -38.225  22.810  15.192  1.00 95.86           C  
+ATOM   4642  O   ASP   312     -39.171  22.902  14.419  1.00 95.86           O  
+ATOM   4643  CB  ASP   312     -39.553  23.398  17.247  1.00 95.86           C  
+ATOM   4644  CG  ASP   312     -39.978  23.105  18.688  1.00 95.86           C  
+ATOM   4645  OD1 ASP   312     -40.139  21.909  19.015  1.00 95.86           O  
+ATOM   4646  OD2 ASP   312     -40.221  24.095  19.413  1.00 95.86           O  
+ATOM   4651  N   THR   313     -36.959  23.101  14.828  1.00 97.40           N  
+ATOM   4652  CA  THR   313     -36.627  23.622  13.491  1.00 97.40           C  
+ATOM   4653  C   THR   313     -35.272  23.106  12.977  1.00 97.40           C  
+ATOM   4654  O   THR   313     -34.258  23.313  13.641  1.00 97.40           O  
+ATOM   4655  CB  THR   313     -36.574  25.177  13.447  1.00 97.40           C  
+ATOM   4656  CG2 THR   313     -36.468  25.763  12.026  1.00 97.40           C  
+ATOM   4657  OG1 THR   313     -37.726  25.738  14.041  1.00 97.40           O  
+ATOM   4665  N   THR   314     -35.283  22.512  11.773  1.00 97.93           N  
+ATOM   4666  CA  THR   314     -34.103  22.036  11.049  1.00 97.93           C  
+ATOM   4667  C   THR   314     -34.141  22.582   9.609  1.00 97.93           C  
+ATOM   4668  O   THR   314     -35.197  22.564   8.980  1.00 97.93           O  
+ATOM   4669  CB  THR   314     -34.092  20.481  10.981  1.00 97.93           C  
+ATOM   4670  CG2 THR   314     -33.030  19.848  10.056  1.00 97.93           C  
+ATOM   4671  OG1 THR   314     -33.879  19.970  12.282  1.00 97.93           O  
+ATOM   4679  N   LEU   315     -32.976  23.016   9.103  1.00 98.57           N  
+ATOM   4680  CA  LEU   315     -32.766  23.421   7.715  1.00 98.57           C  
+ATOM   4681  C   LEU   315     -31.580  22.632   7.157  1.00 98.57           C  
+ATOM   4682  O   LEU   315     -30.448  22.879   7.570  1.00 98.57           O  
+ATOM   4683  CB  LEU   315     -32.524  24.947   7.644  1.00 98.57           C  
+ATOM   4684  CG  LEU   315     -32.178  25.505   6.240  1.00 98.57           C  
+ATOM   4685  CD1 LEU   315     -33.261  25.169   5.197  1.00 98.57           C  
+ATOM   4686  CD2 LEU   315     -31.871  27.016   6.292  1.00 98.57           C  
+ATOM   4698  N   THR   316     -31.860  21.732   6.204  1.00 98.78           N  
+ATOM   4699  CA  THR   316     -30.841  20.990   5.469  1.00 98.78           C  
+ATOM   4700  C   THR   316     -30.640  21.639   4.092  1.00 98.78           C  
+ATOM   4701  O   THR   316     -31.445  21.413   3.194  1.00 98.78           O  
+ATOM   4702  CB  THR   316     -31.237  19.502   5.288  1.00 98.78           C  
+ATOM   4703  CG2 THR   316     -30.228  18.663   4.482  1.00 98.78           C  
+ATOM   4704  OG1 THR   316     -31.355  18.906   6.564  1.00 98.78           O  
+ATOM   4712  N   LEU   317     -29.564  22.428   3.958  1.00 98.92           N  
+ATOM   4713  CA  LEU   317     -29.084  22.989   2.693  1.00 98.92           C  
+ATOM   4714  C   LEU   317     -28.417  21.883   1.861  1.00 98.92           C  
+ATOM   4715  O   LEU   317     -27.690  21.069   2.428  1.00 98.92           O  
+ATOM   4716  CB  LEU   317     -28.073  24.118   2.990  1.00 98.92           C  
+ATOM   4717  CG  LEU   317     -28.653  25.322   3.768  1.00 98.92           C  
+ATOM   4718  CD1 LEU   317     -27.535  26.302   4.181  1.00 98.92           C  
+ATOM   4719  CD2 LEU   317     -29.790  26.027   3.000  1.00 98.92           C  
+ATOM   4731  N   GLN   318     -28.683  21.871   0.547  1.00 98.89           N  
+ATOM   4732  CA  GLN   318     -28.238  20.824  -0.373  1.00 98.89           C  
+ATOM   4733  C   GLN   318     -27.565  21.425  -1.612  1.00 98.89           C  
+ATOM   4734  O   GLN   318     -28.014  22.448  -2.127  1.00 98.89           O  
+ATOM   4735  CB  GLN   318     -29.450  19.975  -0.806  1.00 98.89           C  
+ATOM   4736  CG  GLN   318     -30.083  19.156   0.333  1.00 98.89           C  
+ATOM   4737  CD  GLN   318     -31.233  18.295  -0.184  1.00 98.89           C  
+ATOM   4738  NE2 GLN   318     -31.057  16.974  -0.166  1.00 98.89           N  
+ATOM   4739  OE1 GLN   318     -32.263  18.817  -0.606  1.00 98.89           O  
+ATOM   4748  N   GLY   319     -26.532  20.726  -2.093  1.00 98.85           N  
+ATOM   4749  CA  GLY   319     -25.867  20.974  -3.364  1.00 98.85           C  
+ATOM   4750  C   GLY   319     -25.512  19.604  -3.949  1.00 98.85           C  
+ATOM   4751  O   GLY   319     -25.241  18.658  -3.208  1.00 98.85           O  
+ATOM   4755  N   TYR   320     -25.483  19.515  -5.287  1.00 98.94           N  
+ATOM   4756  CA  TYR   320     -25.104  18.315  -6.027  1.00 98.94           C  
+ATOM   4757  C   TYR   320     -24.703  18.706  -7.453  1.00 98.94           C  
+ATOM   4758  O   TYR   320     -25.567  18.956  -8.293  1.00 98.94           O  
+ATOM   4759  CB  TYR   320     -26.211  17.234  -5.948  1.00 98.94           C  
+ATOM   4760  CG  TYR   320     -26.041  15.993  -6.817  1.00 98.94           C  
+ATOM   4761  CD1 TYR   320     -27.160  15.460  -7.490  1.00 98.94           C  
+ATOM   4762  CD2 TYR   320     -24.790  15.345  -6.935  1.00 98.94           C  
+ATOM   4763  CE1 TYR   320     -27.035  14.298  -8.274  1.00 98.94           C  
+ATOM   4764  CE2 TYR   320     -24.664  14.185  -7.723  1.00 98.94           C  
+ATOM   4765  OH  TYR   320     -25.680  12.520  -9.131  1.00 98.94           O  
+ATOM   4766  CZ  TYR   320     -25.789  13.656  -8.386  1.00 98.94           C  
+ATOM   4776  N   LEU   321     -23.384  18.727  -7.683  1.00 98.95           N  
+ATOM   4777  CA  LEU   321     -22.764  18.886  -8.991  1.00 98.95           C  
+ATOM   4778  C   LEU   321     -22.384  17.499  -9.529  1.00 98.95           C  
+ATOM   4779  O   LEU   321     -21.924  16.648  -8.768  1.00 98.95           O  
+ATOM   4780  CB  LEU   321     -21.534  19.813  -8.835  1.00 98.95           C  
+ATOM   4781  CG  LEU   321     -20.695  20.069 -10.112  1.00 98.95           C  
+ATOM   4782  CD1 LEU   321     -21.524  20.696 -11.255  1.00 98.95           C  
+ATOM   4783  CD2 LEU   321     -19.435  20.896  -9.778  1.00 98.95           C  
+ATOM   4795  N   GLN   322     -22.548  17.324 -10.845  1.00 98.92           N  
+ATOM   4796  CA  GLN   322     -22.107  16.155 -11.594  1.00 98.92           C  
+ATOM   4797  C   GLN   322     -21.732  16.580 -13.017  1.00 98.92           C  
+ATOM   4798  O   GLN   322     -22.377  17.460 -13.580  1.00 98.92           O  
+ATOM   4799  CB  GLN   322     -23.171  15.034 -11.518  1.00 98.92           C  
+ATOM   4800  CG  GLN   322     -22.930  13.838 -12.462  1.00 98.92           C  
+ATOM   4801  CD  GLN   322     -23.857  12.668 -12.145  1.00 98.92           C  
+ATOM   4802  NE2 GLN   322     -24.796  12.373 -13.045  1.00 98.92           N  
+ATOM   4803  OE1 GLN   322     -23.715  12.026 -11.107  1.00 98.92           O  
+ATOM   4812  N   HIS   323     -20.703  15.928 -13.569  1.00 98.93           N  
+ATOM   4813  CA  HIS   323     -20.252  16.079 -14.942  1.00 98.93           C  
+ATOM   4814  C   HIS   323     -19.898  14.689 -15.475  1.00 98.93           C  
+ATOM   4815  O   HIS   323     -18.998  14.044 -14.941  1.00 98.93           O  
+ATOM   4816  CB  HIS   323     -19.074  17.073 -15.010  1.00 98.93           C  
+ATOM   4817  CG  HIS   323     -18.455  17.234 -16.379  1.00 98.93           C  
+ATOM   4818  CD2 HIS   323     -19.079  17.298 -17.608  1.00 98.93           C  
+ATOM   4819  ND1 HIS   323     -17.073  17.336 -16.572  1.00 98.93           N  
+ATOM   4820  CE1 HIS   323     -16.921  17.468 -17.883  1.00 98.93           C  
+ATOM   4821  NE2 HIS   323     -18.076  17.448 -18.547  1.00 98.93           N  
+ATOM   4829  N   ASP   324     -20.614  14.286 -16.532  1.00 98.89           N  
+ATOM   4830  CA  ASP   324     -20.462  13.030 -17.259  1.00 98.89           C  
+ATOM   4831  C   ASP   324     -19.920  13.349 -18.668  1.00 98.89           C  
+ATOM   4832  O   ASP   324     -20.730  13.454 -19.587  1.00 98.89           O  
+ATOM   4833  CB  ASP   324     -21.788  12.217 -17.356  1.00 98.89           C  
+ATOM   4834  CG  ASP   324     -22.538  11.975 -16.043  1.00 98.89           C  
+ATOM   4835  OD1 ASP   324     -21.888  11.973 -14.976  1.00 98.89           O  
+ATOM   4836  OD2 ASP   324     -23.755  11.698 -16.131  1.00 98.89           O  
+ATOM   4841  N   PRO   325     -18.586  13.530 -18.840  1.00 98.72           N  
+ATOM   4842  CA  PRO   325     -18.005  13.861 -20.160  1.00 98.72           C  
+ATOM   4843  C   PRO   325     -18.108  12.753 -21.229  1.00 98.72           C  
+ATOM   4844  O   PRO   325     -17.970  13.065 -22.412  1.00 98.72           O  
+ATOM   4845  CB  PRO   325     -16.544  14.219 -19.846  1.00 98.72           C  
+ATOM   4846  CG  PRO   325     -16.232  13.442 -18.580  1.00 98.72           C  
+ATOM   4847  CD  PRO   325     -17.545  13.485 -17.810  1.00 98.72           C  
+ATOM   4855  N   ASN   326     -18.371  11.503 -20.806  1.00 98.67           N  
+ATOM   4856  CA  ASN   326     -18.651  10.352 -21.666  1.00 98.67           C  
+ATOM   4857  C   ASN   326     -19.848   9.598 -21.066  1.00 98.67           C  
+ATOM   4858  O   ASN   326     -19.832   9.280 -19.877  1.00 98.67           O  
+ATOM   4859  CB  ASN   326     -17.397   9.454 -21.772  1.00 98.67           C  
+ATOM   4860  CG  ASN   326     -16.268  10.072 -22.600  1.00 98.67           C  
+ATOM   4861  ND2 ASN   326     -15.175  10.488 -21.956  1.00 98.67           N  
+ATOM   4862  OD1 ASN   326     -16.376  10.161 -23.820  1.00 98.67           O  
+ATOM   4869  N   GLY   327     -20.871   9.350 -21.899  1.00 97.67           N  
+ATOM   4870  CA  GLY   327     -22.184   8.865 -21.461  1.00 97.67           C  
+ATOM   4871  C   GLY   327     -22.408   7.364 -21.663  1.00 97.67           C  
+ATOM   4872  O   GLY   327     -23.522   6.904 -21.411  1.00 97.67           O  
+ATOM   4876  N   GLY   328     -21.412   6.606 -22.149  1.00 98.17           N  
+ATOM   4877  CA  GLY   328     -21.564   5.190 -22.486  1.00 98.17           C  
+ATOM   4878  C   GLY   328     -22.286   5.013 -23.825  1.00 98.17           C  
+ATOM   4879  O   GLY   328     -22.467   5.963 -24.587  1.00 98.17           O  
+ATOM   4883  N   TYR   329     -22.676   3.761 -24.107  1.00 98.16           N  
+ATOM   4884  CA  TYR   329     -23.406   3.380 -25.314  1.00 98.16           C  
+ATOM   4885  C   TYR   329     -24.893   3.730 -25.172  1.00 98.16           C  
+ATOM   4886  O   TYR   329     -25.438   3.630 -24.073  1.00 98.16           O  
+ATOM   4887  CB  TYR   329     -23.221   1.870 -25.561  1.00 98.16           C  
+ATOM   4888  CG  TYR   329     -23.797   1.352 -26.868  1.00 98.16           C  
+ATOM   4889  CD1 TYR   329     -24.928   0.507 -26.871  1.00 98.16           C  
+ATOM   4890  CD2 TYR   329     -23.186   1.703 -28.088  1.00 98.16           C  
+ATOM   4891  CE1 TYR   329     -25.425  -0.002 -28.086  1.00 98.16           C  
+ATOM   4892  CE2 TYR   329     -23.687   1.200 -29.301  1.00 98.16           C  
+ATOM   4893  OH  TYR   329     -25.300  -0.128 -30.482  1.00 98.16           O  
+ATOM   4894  CZ  TYR   329     -24.805   0.344 -29.302  1.00 98.16           C  
+ATOM   4904  N   HIS   330     -25.519   4.098 -26.298  1.00 98.44           N  
+ATOM   4905  CA  HIS   330     -26.952   4.365 -26.381  1.00 98.44           C  
+ATOM   4906  C   HIS   330     -27.455   4.180 -27.823  1.00 98.44           C  
+ATOM   4907  O   HIS   330     -28.265   4.976 -28.293  1.00 98.44           O  
+ATOM   4908  CB  HIS   330     -27.272   5.748 -25.764  1.00 98.44           C  
+ATOM   4909  CG  HIS   330     -28.719   5.953 -25.401  1.00 98.44           C  
+ATOM   4910  CD2 HIS   330     -29.648   6.884 -25.811  1.00 98.44           C  
+ATOM   4911  ND1 HIS   330     -29.387   5.120 -24.523  1.00 98.44           N  
+ATOM   4912  CE1 HIS   330     -30.648   5.542 -24.466  1.00 98.44           C  
+ATOM   4913  NE2 HIS   330     -30.878   6.620 -25.205  1.00 98.44           N  
+ATOM   4921  N   GLY   331     -26.956   3.134 -28.503  1.00 97.28           N  
+ATOM   4922  CA  GLY   331     -27.372   2.743 -29.850  1.00 97.28           C  
+ATOM   4923  C   GLY   331     -28.297   1.519 -29.776  1.00 97.28           C  
+ATOM   4924  O   GLY   331     -28.668   1.055 -28.696  1.00 97.28           O  
+ATOM   4928  N   GLY   332     -28.657   0.997 -30.956  1.00 97.95           N  
+ATOM   4929  CA  GLY   332     -29.442  -0.223 -31.106  1.00 97.95           C  
+ATOM   4930  C   GLY   332     -29.295  -0.693 -32.556  1.00 97.95           C  
+ATOM   4931  O   GLY   332     -29.124   0.123 -33.464  1.00 97.95           O  
+ATOM   4935  N   VAL   333     -29.380  -2.017 -32.763  1.00 98.75           N  
+ATOM   4936  CA  VAL   333     -29.206  -2.684 -34.059  1.00 98.75           C  
+ATOM   4937  C   VAL   333     -30.384  -3.653 -34.330  1.00 98.75           C  
+ATOM   4938  O   VAL   333     -31.018  -4.078 -33.367  1.00 98.75           O  
+ATOM   4939  CB  VAL   333     -27.877  -3.493 -34.092  1.00 98.75           C  
+ATOM   4940  CG1 VAL   333     -26.646  -2.574 -34.032  1.00 98.75           C  
+ATOM   4941  CG2 VAL   333     -27.779  -4.609 -33.033  1.00 98.75           C  
+ATOM   4951  N   PRO   334     -30.677  -3.992 -35.610  1.00 98.72           N  
+ATOM   4952  CA  PRO   334     -31.864  -4.799 -35.976  1.00 98.72           C  
+ATOM   4953  C   PRO   334     -31.996  -6.197 -35.346  1.00 98.72           C  
+ATOM   4954  O   PRO   334     -30.996  -6.834 -35.015  1.00 98.72           O  
+ATOM   4955  CB  PRO   334     -31.811  -4.869 -37.511  1.00 98.72           C  
+ATOM   4956  CG  PRO   334     -31.012  -3.650 -37.923  1.00 98.72           C  
+ATOM   4957  CD  PRO   334     -29.976  -3.544 -36.816  1.00 98.72           C  
+ATOM   4965  N   ALA   335     -33.261  -6.640 -35.230  1.00 98.60           N  
+ATOM   4966  CA  ALA   335     -33.679  -7.982 -34.819  1.00 98.60           C  
+ATOM   4967  C   ALA   335     -33.175  -9.085 -35.760  1.00 98.60           C  
+ATOM   4968  O   ALA   335     -32.788 -10.149 -35.279  1.00 98.60           O  
+ATOM   4969  CB  ALA   335     -35.209  -8.026 -34.708  1.00 98.60           C  
+ATOM   4975  N   ASP   336     -33.115  -8.786 -37.068  1.00 98.31           N  
+ATOM   4976  CA  ASP   336     -32.344  -9.556 -38.040  1.00 98.31           C  
+ATOM   4977  C   ASP   336     -30.852  -9.273 -37.781  1.00 98.31           C  
+ATOM   4978  O   ASP   336     -30.435  -8.119 -37.844  1.00 98.31           O  
+ATOM   4979  CB  ASP   336     -32.769  -9.218 -39.489  1.00 98.31           C  
+ATOM   4980  CG  ASP   336     -32.086 -10.062 -40.573  1.00 98.31           C  
+ATOM   4981  OD1 ASP   336     -31.639 -11.187 -40.256  1.00 98.31           O  
+ATOM   4982  OD2 ASP   336     -32.071  -9.585 -41.728  1.00 98.31           O  
+ATOM   4987  N   GLY   337     -30.097 -10.329 -37.459  1.00 98.23           N  
+ATOM   4988  CA  GLY   337     -28.696 -10.262 -37.061  1.00 98.23           C  
+ATOM   4989  C   GLY   337     -28.515 -10.303 -35.535  1.00 98.23           C  
+ATOM   4990  O   GLY   337     -27.373 -10.208 -35.098  1.00 98.23           O  
+ATOM   4994  N   THR   338     -29.578 -10.453 -34.719  1.00 98.55           N  
+ATOM   4995  CA  THR   338     -29.458 -10.610 -33.260  1.00 98.55           C  
+ATOM   4996  C   THR   338     -30.419 -11.677 -32.703  1.00 98.55           C  
+ATOM   4997  O   THR   338     -29.961 -12.540 -31.954  1.00 98.55           O  
+ATOM   4998  CB  THR   338     -29.653  -9.283 -32.473  1.00 98.55           C  
+ATOM   4999  CG2 THR   338     -28.656  -8.188 -32.863  1.00 98.55           C  
+ATOM   5000  OG1 THR   338     -30.959  -8.749 -32.587  1.00 98.55           O  
+ATOM   5008  N   LEU   339     -31.705 -11.636 -33.089  1.00 98.41           N  
+ATOM   5009  CA  LEU   339     -32.711 -12.650 -32.747  1.00 98.41           C  
+ATOM   5010  C   LEU   339     -32.758 -13.786 -33.790  1.00 98.41           C  
+ATOM   5011  O   LEU   339     -33.277 -14.859 -33.483  1.00 98.41           O  
+ATOM   5012  CB  LEU   339     -34.102 -11.984 -32.613  1.00 98.41           C  
+ATOM   5013  CG  LEU   339     -34.210 -10.879 -31.535  1.00 98.41           C  
+ATOM   5014  CD1 LEU   339     -35.635 -10.288 -31.503  1.00 98.41           C  
+ATOM   5015  CD2 LEU   339     -33.770 -11.373 -30.143  1.00 98.41           C  
+ATOM   5027  N   SER   340     -32.204 -13.535 -34.985  1.00 97.88           N  
+ATOM   5028  CA  SER   340     -32.057 -14.474 -36.095  1.00 97.88           C  
+ATOM   5029  C   SER   340     -30.765 -14.145 -36.858  1.00 97.88           C  
+ATOM   5030  O   SER   340     -30.265 -13.029 -36.745  1.00 97.88           O  
+ATOM   5031  CB  SER   340     -33.319 -14.414 -36.987  1.00 97.88           C  
+ATOM   5032  OG  SER   340     -33.434 -13.196 -37.702  1.00 97.88           O  
+ATOM   5038  N   HIS   341     -30.240 -15.114 -37.624  1.00 98.08           N  
+ATOM   5039  CA  HIS   341     -29.031 -14.936 -38.432  1.00 98.08           C  
+ATOM   5040  C   HIS   341     -29.291 -14.067 -39.675  1.00 98.08           C  
+ATOM   5041  O   HIS   341     -30.157 -14.417 -40.477  1.00 98.08           O  
+ATOM   5042  CB  HIS   341     -28.491 -16.314 -38.861  1.00 98.08           C  
+ATOM   5043  CG  HIS   341     -27.929 -17.157 -37.744  1.00 98.08           C  
+ATOM   5044  CD2 HIS   341     -28.499 -18.134 -36.957  1.00 98.08           C  
+ATOM   5045  ND1 HIS   341     -26.606 -17.083 -37.343  1.00 98.08           N  
+ATOM   5046  CE1 HIS   341     -26.436 -17.985 -36.374  1.00 98.08           C  
+ATOM   5047  NE2 HIS   341     -27.544 -18.657 -36.084  1.00 98.08           N  
+ATOM   5055  N   HIS   342     -28.488 -13.002 -39.840  1.00 98.10           N  
+ATOM   5056  CA  HIS   342     -28.396 -12.228 -41.078  1.00 98.10           C  
+ATOM   5057  C   HIS   342     -27.204 -12.767 -41.882  1.00 98.10           C  
+ATOM   5058  O   HIS   342     -26.057 -12.560 -41.481  1.00 98.10           O  
+ATOM   5059  CB  HIS   342     -28.232 -10.726 -40.770  1.00 98.10           C  
+ATOM   5060  CG  HIS   342     -28.194  -9.864 -42.011  1.00 98.10           C  
+ATOM   5061  CD2 HIS   342     -27.143  -9.371 -42.754  1.00 98.10           C  
+ATOM   5062  ND1 HIS   342     -29.339  -9.414 -42.644  1.00 98.10           N  
+ATOM   5063  CE1 HIS   342     -28.950  -8.700 -43.703  1.00 98.10           C  
+ATOM   5064  NE2 HIS   342     -27.631  -8.631 -43.835  1.00 98.10           N  
+ATOM   5072  N   ASN   343     -27.511 -13.471 -42.986  1.00 97.60           N  
+ATOM   5073  CA  ASN   343     -26.559 -14.124 -43.902  1.00 97.60           C  
+ATOM   5074  C   ASN   343     -25.653 -15.157 -43.189  1.00 97.60           C  
+ATOM   5075  O   ASN   343     -24.470 -15.266 -43.511  1.00 97.60           O  
+ATOM   5076  CB  ASN   343     -25.746 -13.082 -44.725  1.00 97.60           C  
+ATOM   5077  CG  ASN   343     -26.577 -12.097 -45.561  1.00 97.60           C  
+ATOM   5078  ND2 ASN   343     -27.692 -12.544 -46.146  1.00 97.60           N  
+ATOM   5079  OD1 ASN   343     -26.199 -10.937 -45.705  1.00 97.60           O  
+ATOM   5086  N   GLY   344     -26.236 -15.898 -42.230  1.00 97.57           N  
+ATOM   5087  CA  GLY   344     -25.564 -16.951 -41.467  1.00 97.57           C  
+ATOM   5088  C   GLY   344     -24.741 -16.420 -40.279  1.00 97.57           C  
+ATOM   5089  O   GLY   344     -24.093 -17.228 -39.615  1.00 97.57           O  
+ATOM   5093  N   ARG   345     -24.758 -15.104 -40.000  1.00 98.26           N  
+ATOM   5094  CA  ARG   345     -23.994 -14.471 -38.921  1.00 98.26           C  
+ATOM   5095  C   ARG   345     -24.909 -13.710 -37.952  1.00 98.26           C  
+ATOM   5096  O   ARG   345     -25.962 -13.214 -38.349  1.00 98.26           O  
+ATOM   5097  CB  ARG   345     -22.973 -13.481 -39.517  1.00 98.26           C  
+ATOM   5098  CG  ARG   345     -21.920 -14.108 -40.442  1.00 98.26           C  
+ATOM   5099  CD  ARG   345     -20.742 -13.151 -40.676  1.00 98.26           C  
+ATOM   5100  NE  ARG   345     -19.835 -13.627 -41.727  1.00 98.26           N  
+ATOM   5101  NH1 ARG   345     -20.796 -12.387 -43.464  1.00 98.26           N  
+ATOM   5102  NH2 ARG   345     -19.009 -13.797 -43.882  1.00 98.26           N  
+ATOM   5103  CZ  ARG   345     -19.887 -13.268 -43.020  1.00 98.26           C  
+ATOM   5117  N   HIS   346     -24.426 -13.577 -36.709  1.00 98.60           N  
+ATOM   5118  CA  HIS   346     -24.965 -12.671 -35.698  1.00 98.60           C  
+ATOM   5119  C   HIS   346     -23.989 -11.510 -35.481  1.00 98.60           C  
+ATOM   5120  O   HIS   346     -22.774 -11.711 -35.486  1.00 98.60           O  
+ATOM   5121  CB  HIS   346     -25.178 -13.430 -34.373  1.00 98.60           C  
+ATOM   5122  CG  HIS   346     -26.395 -14.319 -34.346  1.00 98.60           C  
+ATOM   5123  CD2 HIS   346     -27.647 -14.172 -34.901  1.00 98.60           C  
+ATOM   5124  ND1 HIS   346     -26.435 -15.518 -33.656  1.00 98.60           N  
+ATOM   5125  CE1 HIS   346     -27.660 -16.026 -33.818  1.00 98.60           C  
+ATOM   5126  NE2 HIS   346     -28.449 -15.264 -34.565  1.00 98.60           N  
+ATOM   5134  N   ILE   347     -24.564 -10.320 -35.258  1.00 98.75           N  
+ATOM   5135  CA  ILE   347     -23.879  -9.114 -34.805  1.00 98.75           C  
+ATOM   5136  C   ILE   347     -23.406  -9.341 -33.355  1.00 98.75           C  
+ATOM   5137  O   ILE   347     -24.169  -9.873 -32.547  1.00 98.75           O  
+ATOM   5138  CB  ILE   347     -24.839  -7.882 -34.832  1.00 98.75           C  
+ATOM   5139  CG1 ILE   347     -25.417  -7.635 -36.246  1.00 98.75           C  
+ATOM   5140  CG2 ILE   347     -24.186  -6.587 -34.300  1.00 98.75           C  
+ATOM   5141  CD1 ILE   347     -26.535  -6.578 -36.284  1.00 98.75           C  
+ATOM   5153  N   SER   348     -22.153  -8.958 -33.063  1.00 98.69           N  
+ATOM   5154  CA  SER   348     -21.544  -9.103 -31.739  1.00 98.69           C  
+ATOM   5155  C   SER   348     -22.237  -8.216 -30.689  1.00 98.69           C  
+ATOM   5156  O   SER   348     -22.664  -7.108 -31.015  1.00 98.69           O  
+ATOM   5157  CB  SER   348     -20.039  -8.775 -31.861  1.00 98.69           C  
+ATOM   5158  OG  SER   348     -19.355  -8.933 -30.633  1.00 98.69           O  
+ATOM   5164  N   ARG   349     -22.270  -8.682 -29.428  1.00 98.56           N  
+ATOM   5165  CA  ARG   349     -22.680  -7.869 -28.275  1.00 98.56           C  
+ATOM   5166  C   ARG   349     -21.719  -6.700 -27.973  1.00 98.56           C  
+ATOM   5167  O   ARG   349     -22.084  -5.807 -27.212  1.00 98.56           O  
+ATOM   5168  CB  ARG   349     -22.893  -8.782 -27.047  1.00 98.56           C  
+ATOM   5169  CG  ARG   349     -21.606  -9.367 -26.435  1.00 98.56           C  
+ATOM   5170  CD  ARG   349     -21.867 -10.237 -25.203  1.00 98.56           C  
+ATOM   5171  NE  ARG   349     -20.638 -10.917 -24.775  1.00 98.56           N  
+ATOM   5172  NH1 ARG   349     -21.584 -12.092 -22.983  1.00 98.56           N  
+ATOM   5173  NH2 ARG   349     -19.323 -12.269 -23.442  1.00 98.56           N  
+ATOM   5174  CZ  ARG   349     -20.525 -11.757 -23.734  1.00 98.56           C  
+ATOM   5188  N   GLU   350     -20.523  -6.747 -28.578  1.00 98.79           N  
+ATOM   5189  CA  GLU   350     -19.447  -5.774 -28.458  1.00 98.79           C  
+ATOM   5190  C   GLU   350     -19.343  -4.867 -29.703  1.00 98.79           C  
+ATOM   5191  O   GLU   350     -18.484  -3.988 -29.715  1.00 98.79           O  
+ATOM   5192  CB  GLU   350     -18.132  -6.540 -28.174  1.00 98.79           C  
+ATOM   5193  CG  GLU   350     -18.258  -7.503 -26.966  1.00 98.79           C  
+ATOM   5194  CD  GLU   350     -16.963  -8.177 -26.514  1.00 98.79           C  
+ATOM   5195  OE1 GLU   350     -17.029  -8.822 -25.442  1.00 98.79           O  
+ATOM   5196  OE2 GLU   350     -15.945  -8.068 -27.230  1.00 98.79           O  
+ATOM   5203  N   PHE   351     -20.218  -5.055 -30.711  1.00 98.75           N  
+ATOM   5204  CA  PHE   351     -20.296  -4.215 -31.911  1.00 98.75           C  
+ATOM   5205  C   PHE   351     -20.749  -2.778 -31.606  1.00 98.75           C  
+ATOM   5206  O   PHE   351     -21.695  -2.585 -30.842  1.00 98.75           O  
+ATOM   5207  CB  PHE   351     -21.197  -4.887 -32.973  1.00 98.75           C  
+ATOM   5208  CG  PHE   351     -21.535  -4.048 -34.197  1.00 98.75           C  
+ATOM   5209  CD1 PHE   351     -22.763  -3.355 -34.269  1.00 98.75           C  
+ATOM   5210  CD2 PHE   351     -20.566  -3.831 -35.199  1.00 98.75           C  
+ATOM   5211  CE1 PHE   351     -23.030  -2.524 -35.348  1.00 98.75           C  
+ATOM   5212  CE2 PHE   351     -20.850  -2.984 -36.261  1.00 98.75           C  
+ATOM   5213  CZ  PHE   351     -22.077  -2.337 -36.339  1.00 98.75           C  
+ATOM   5223  N   PHE   352     -20.091  -1.815 -32.264  1.00 98.77           N  
+ATOM   5224  CA  PHE   352     -20.380  -0.393 -32.166  1.00 98.77           C  
+ATOM   5225  C   PHE   352     -20.825   0.134 -33.538  1.00 98.77           C  
+ATOM   5226  O   PHE   352     -20.059   0.059 -34.499  1.00 98.77           O  
+ATOM   5227  CB  PHE   352     -19.124   0.299 -31.607  1.00 98.77           C  
+ATOM   5228  CG  PHE   352     -19.148   1.814 -31.557  1.00 98.77           C  
+ATOM   5229  CD1 PHE   352     -18.159   2.559 -32.232  1.00 98.77           C  
+ATOM   5230  CD2 PHE   352     -20.133   2.489 -30.807  1.00 98.77           C  
+ATOM   5231  CE1 PHE   352     -18.158   3.941 -32.136  1.00 98.77           C  
+ATOM   5232  CE2 PHE   352     -20.121   3.875 -30.740  1.00 98.77           C  
+ATOM   5233  CZ  PHE   352     -19.132   4.595 -31.397  1.00 98.77           C  
+ATOM   5243  N   ASP   353     -22.066   0.642 -33.598  1.00 98.44           N  
+ATOM   5244  CA  ASP   353     -22.700   1.195 -34.801  1.00 98.44           C  
+ATOM   5245  C   ASP   353     -22.222   2.619 -35.146  1.00 98.44           C  
+ATOM   5246  O   ASP   353     -22.402   3.037 -36.289  1.00 98.44           O  
+ATOM   5247  CB  ASP   353     -24.257   1.148 -34.779  1.00 98.44           C  
+ATOM   5248  CG  ASP   353     -24.988   1.604 -33.503  1.00 98.44           C  
+ATOM   5249  OD1 ASP   353     -24.337   1.770 -32.450  1.00 98.44           O  
+ATOM   5250  OD2 ASP   353     -26.226   1.751 -33.597  1.00 98.44           O  
+ATOM   5255  N   GLY   354     -21.641   3.343 -34.175  1.00 98.28           N  
+ATOM   5256  CA  GLY   354     -21.243   4.740 -34.326  1.00 98.28           C  
+ATOM   5257  C   GLY   354     -19.867   4.900 -34.983  1.00 98.28           C  
+ATOM   5258  O   GLY   354     -19.288   3.956 -35.519  1.00 98.28           O  
+ATOM   5262  N   GLU   355     -19.367   6.141 -34.929  1.00 98.53           N  
+ATOM   5263  CA  GLU   355     -18.042   6.558 -35.382  1.00 98.53           C  
+ATOM   5264  C   GLU   355     -17.286   7.100 -34.155  1.00 98.53           C  
+ATOM   5265  O   GLU   355     -17.805   8.028 -33.535  1.00 98.53           O  
+ATOM   5266  CB  GLU   355     -18.225   7.671 -36.440  1.00 98.53           C  
+ATOM   5267  CG  GLU   355     -18.607   7.133 -37.834  1.00 98.53           C  
+ATOM   5268  CD  GLU   355     -17.508   6.282 -38.483  1.00 98.53           C  
+ATOM   5269  OE1 GLU   355     -17.870   5.280 -39.136  1.00 98.53           O  
+ATOM   5270  OE2 GLU   355     -16.322   6.634 -38.307  1.00 98.53           O  
+ATOM   5277  N   PRO   356     -16.104   6.535 -33.799  1.00 98.35           N  
+ATOM   5278  CA  PRO   356     -15.307   6.990 -32.634  1.00 98.35           C  
+ATOM   5279  C   PRO   356     -14.919   8.481 -32.619  1.00 98.35           C  
+ATOM   5280  O   PRO   356     -14.806   9.064 -31.543  1.00 98.35           O  
+ATOM   5281  CB  PRO   356     -14.050   6.101 -32.669  1.00 98.35           C  
+ATOM   5282  CG  PRO   356     -14.480   4.854 -33.416  1.00 98.35           C  
+ATOM   5283  CD  PRO   356     -15.461   5.388 -34.446  1.00 98.35           C  
+ATOM   5291  N   SER   357     -14.743   9.060 -33.817  1.00 97.41           N  
+ATOM   5292  CA  SER   357     -14.436  10.467 -34.064  1.00 97.41           C  
+ATOM   5293  C   SER   357     -15.662  11.405 -34.018  1.00 97.41           C  
+ATOM   5294  O   SER   357     -15.474  12.613 -34.162  1.00 97.41           O  
+ATOM   5295  CB  SER   357     -13.693  10.537 -35.415  1.00 97.41           C  
+ATOM   5296  OG  SER   357     -14.504  10.087 -36.485  1.00 97.41           O  
+ATOM   5302  N   LYS   358     -16.879  10.859 -33.836  1.00 97.21           N  
+ATOM   5303  CA  LYS   358     -18.134  11.612 -33.878  1.00 97.21           C  
+ATOM   5304  C   LYS   358     -19.209  10.941 -32.998  1.00 97.21           C  
+ATOM   5305  O   LYS   358     -20.365  10.835 -33.413  1.00 97.21           O  
+ATOM   5306  CB  LYS   358     -18.541  11.822 -35.359  1.00 97.21           C  
+ATOM   5307  CG  LYS   358     -19.555  12.959 -35.601  1.00 97.21           C  
+ATOM   5308  CD  LYS   358     -19.642  13.396 -37.074  1.00 97.21           C  
+ATOM   5309  CE  LYS   358     -18.401  14.171 -37.559  1.00 97.21           C  
+ATOM   5310  NZ  LYS   358     -18.484  14.493 -38.991  1.00 97.21           N  
+ATOM   5324  N   ASP   359     -18.802  10.507 -31.791  1.00 98.12           N  
+ATOM   5325  CA  ASP   359     -19.676   9.920 -30.777  1.00 98.12           C  
+ATOM   5326  C   ASP   359     -19.324  10.572 -29.430  1.00 98.12           C  
+ATOM   5327  O   ASP   359     -18.337  10.190 -28.801  1.00 98.12           O  
+ATOM   5328  CB  ASP   359     -19.601   8.375 -30.737  1.00 98.12           C  
+ATOM   5329  CG  ASP   359     -20.648   7.733 -29.815  1.00 98.12           C  
+ATOM   5330  OD1 ASP   359     -21.829   8.137 -29.908  1.00 98.12           O  
+ATOM   5331  OD2 ASP   359     -20.267   6.789 -29.089  1.00 98.12           O  
+ATOM   5336  N   ASP   360     -20.135  11.569 -29.050  1.00 98.10           N  
+ATOM   5337  CA  ASP   360     -19.999  12.397 -27.852  1.00 98.10           C  
+ATOM   5338  C   ASP   360     -21.299  12.318 -27.037  1.00 98.10           C  
+ATOM   5339  O   ASP   360     -22.386  12.333 -27.613  1.00 98.10           O  
+ATOM   5340  CB  ASP   360     -19.718  13.892 -28.176  1.00 98.10           C  
+ATOM   5341  CG  ASP   360     -18.631  14.168 -29.224  1.00 98.10           C  
+ATOM   5342  OD1 ASP   360     -17.605  13.455 -29.205  1.00 98.10           O  
+ATOM   5343  OD2 ASP   360     -18.816  15.148 -29.981  1.00 98.10           O  
+ATOM   5348  N   PHE   361     -21.162  12.334 -25.705  1.00 98.83           N  
+ATOM   5349  CA  PHE   361     -22.252  12.645 -24.786  1.00 98.83           C  
+ATOM   5350  C   PHE   361     -21.631  13.278 -23.542  1.00 98.83           C  
+ATOM   5351  O   PHE   361     -21.177  12.553 -22.657  1.00 98.83           O  
+ATOM   5352  CB  PHE   361     -23.147  11.420 -24.476  1.00 98.83           C  
+ATOM   5353  CG  PHE   361     -24.363  11.722 -23.603  1.00 98.83           C  
+ATOM   5354  CD1 PHE   361     -24.280  11.709 -22.192  1.00 98.83           C  
+ATOM   5355  CD2 PHE   361     -25.553  12.193 -24.197  1.00 98.83           C  
+ATOM   5356  CE1 PHE   361     -25.383  12.045 -21.419  1.00 98.83           C  
+ATOM   5357  CE2 PHE   361     -26.640  12.547 -23.409  1.00 98.83           C  
+ATOM   5358  CZ  PHE   361     -26.562  12.457 -22.026  1.00 98.83           C  
+ATOM   5368  N   ASP   362     -21.632  14.618 -23.514  1.00 98.92           N  
+ATOM   5369  CA  ASP   362     -21.298  15.411 -22.337  1.00 98.92           C  
+ATOM   5370  C   ASP   362     -22.632  15.816 -21.695  1.00 98.92           C  
+ATOM   5371  O   ASP   362     -23.499  16.343 -22.390  1.00 98.92           O  
+ATOM   5372  CB  ASP   362     -20.424  16.634 -22.700  1.00 98.92           C  
+ATOM   5373  CG  ASP   362     -19.788  17.336 -21.490  1.00 98.92           C  
+ATOM   5374  OD1 ASP   362     -20.539  17.739 -20.574  1.00 98.92           O  
+ATOM   5375  OD2 ASP   362     -18.551  17.516 -21.520  1.00 98.92           O  
+ATOM   5380  N   ARG   363     -22.754  15.583 -20.381  1.00 98.89           N  
+ATOM   5381  CA  ARG   363     -23.872  16.042 -19.567  1.00 98.89           C  
+ATOM   5382  C   ARG   363     -23.324  16.589 -18.250  1.00 98.89           C  
+ATOM   5383  O   ARG   363     -22.789  15.815 -17.460  1.00 98.89           O  
+ATOM   5384  CB  ARG   363     -24.895  14.902 -19.372  1.00 98.89           C  
+ATOM   5385  CG  ARG   363     -25.987  15.171 -18.308  1.00 98.89           C  
+ATOM   5386  CD  ARG   363     -27.008  14.034 -18.192  1.00 98.89           C  
+ATOM   5387  NE  ARG   363     -26.375  12.817 -17.668  1.00 98.89           N  
+ATOM   5388  NH1 ARG   363     -28.098  11.333 -18.222  1.00 98.89           N  
+ATOM   5389  NH2 ARG   363     -26.119  10.561 -17.304  1.00 98.89           N  
+ATOM   5390  CZ  ARG   363     -26.875  11.576 -17.733  1.00 98.89           C  
+ATOM   5404  N   THR   364     -23.528  17.893 -18.020  1.00 98.95           N  
+ATOM   5405  CA  THR   364     -23.284  18.533 -16.731  1.00 98.95           C  
+ATOM   5406  C   THR   364     -24.635  18.796 -16.047  1.00 98.95           C  
+ATOM   5407  O   THR   364     -25.543  19.306 -16.697  1.00 98.95           O  
+ATOM   5408  CB  THR   364     -22.541  19.884 -16.883  1.00 98.95           C  
+ATOM   5409  CG2 THR   364     -22.180  20.546 -15.540  1.00 98.95           C  
+ATOM   5410  OG1 THR   364     -21.326  19.674 -17.575  1.00 98.95           O  
+ATOM   5418  N   GLN   365     -24.732  18.441 -14.758  1.00 98.91           N  
+ATOM   5419  CA  GLN   365     -25.902  18.627 -13.901  1.00 98.91           C  
+ATOM   5420  C   GLN   365     -25.481  19.505 -12.714  1.00 98.91           C  
+ATOM   5421  O   GLN   365     -24.462  19.224 -12.086  1.00 98.91           O  
+ATOM   5422  CB  GLN   365     -26.406  17.258 -13.394  1.00 98.91           C  
+ATOM   5423  CG  GLN   365     -26.753  16.252 -14.515  1.00 98.91           C  
+ATOM   5424  CD  GLN   365     -27.320  14.910 -14.029  1.00 98.91           C  
+ATOM   5425  NE2 GLN   365     -27.328  14.650 -12.719  1.00 98.91           N  
+ATOM   5426  OE1 GLN   365     -27.742  14.095 -14.845  1.00 98.91           O  
+ATOM   5435  N   ARG   366     -26.270  20.553 -12.437  1.00 98.92           N  
+ATOM   5436  CA  ARG   366     -25.996  21.563 -11.417  1.00 98.92           C  
+ATOM   5437  C   ARG   366     -27.267  21.754 -10.579  1.00 98.92           C  
+ATOM   5438  O   ARG   366     -28.146  22.520 -10.972  1.00 98.92           O  
+ATOM   5439  CB  ARG   366     -25.535  22.896 -12.070  1.00 98.92           C  
+ATOM   5440  CG  ARG   366     -24.456  22.751 -13.157  1.00 98.92           C  
+ATOM   5441  CD  ARG   366     -23.978  24.102 -13.704  1.00 98.92           C  
+ATOM   5442  NE  ARG   366     -23.066  23.932 -14.843  1.00 98.92           N  
+ATOM   5443  NH1 ARG   366     -24.679  24.008 -16.555  1.00 98.92           N  
+ATOM   5444  NH2 ARG   366     -22.465  23.660 -17.062  1.00 98.92           N  
+ATOM   5445  CZ  ARG   366     -23.413  23.865 -16.141  1.00 98.92           C  
+ATOM   5459  N   MET   367     -27.352  21.031  -9.453  1.00 98.93           N  
+ATOM   5460  CA  MET   367     -28.476  21.102  -8.522  1.00 98.93           C  
+ATOM   5461  C   MET   367     -28.072  21.871  -7.256  1.00 98.93           C  
+ATOM   5462  O   MET   367     -26.975  21.670  -6.734  1.00 98.93           O  
+ATOM   5463  CB  MET   367     -28.959  19.678  -8.171  1.00 98.93           C  
+ATOM   5464  CG  MET   367     -29.517  18.905  -9.376  1.00 98.93           C  
+ATOM   5465  SD  MET   367     -30.086  17.227  -8.994  1.00 98.93           S  
+ATOM   5466  CE  MET   367     -30.461  16.632 -10.665  1.00 98.93           C  
+ATOM   5476  N   PHE   368     -29.005  22.700  -6.770  1.00 98.83           N  
+ATOM   5477  CA  PHE   368     -28.957  23.378  -5.479  1.00 98.83           C  
+ATOM   5478  C   PHE   368     -30.374  23.424  -4.905  1.00 98.83           C  
+ATOM   5479  O   PHE   368     -31.294  23.795  -5.630  1.00 98.83           O  
+ATOM   5480  CB  PHE   368     -28.304  24.778  -5.599  1.00 98.83           C  
+ATOM   5481  CG  PHE   368     -28.501  25.686  -4.390  1.00 98.83           C  
+ATOM   5482  CD1 PHE   368     -29.587  26.588  -4.345  1.00 98.83           C  
+ATOM   5483  CD2 PHE   368     -27.731  25.486  -3.225  1.00 98.83           C  
+ATOM   5484  CE1 PHE   368     -29.859  27.293  -3.179  1.00 98.83           C  
+ATOM   5485  CE2 PHE   368     -28.020  26.198  -2.069  1.00 98.83           C  
+ATOM   5486  CZ  PHE   368     -29.078  27.099  -2.047  1.00 98.83           C  
+ATOM   5496  N   GLY   369     -30.522  23.076  -3.622  1.00 98.82           N  
+ATOM   5497  CA  GLY   369     -31.823  23.038  -2.973  1.00 98.82           C  
+ATOM   5498  C   GLY   369     -31.680  23.237  -1.467  1.00 98.82           C  
+ATOM   5499  O   GLY   369     -30.607  23.557  -0.953  1.00 98.82           O  
+ATOM   5503  N   TYR   370     -32.800  23.020  -0.767  1.00 98.88           N  
+ATOM   5504  CA  TYR   370     -32.876  22.954   0.687  1.00 98.88           C  
+ATOM   5505  C   TYR   370     -34.160  22.226   1.110  1.00 98.88           C  
+ATOM   5506  O   TYR   370     -35.108  22.129   0.330  1.00 98.88           O  
+ATOM   5507  CB  TYR   370     -32.742  24.358   1.333  1.00 98.88           C  
+ATOM   5508  CG  TYR   370     -33.869  25.347   1.068  1.00 98.88           C  
+ATOM   5509  CD1 TYR   370     -33.707  26.348   0.089  1.00 98.88           C  
+ATOM   5510  CD2 TYR   370     -35.075  25.278   1.799  1.00 98.88           C  
+ATOM   5511  CE1 TYR   370     -34.756  27.247  -0.185  1.00 98.88           C  
+ATOM   5512  CE2 TYR   370     -36.127  26.170   1.520  1.00 98.88           C  
+ATOM   5513  OH  TYR   370     -36.990  28.013   0.239  1.00 98.88           O  
+ATOM   5514  CZ  TYR   370     -35.970  27.152   0.522  1.00 98.88           C  
+ATOM   5524  N   GLN   371     -34.169  21.762   2.366  1.00 98.84           N  
+ATOM   5525  CA  GLN   371     -35.315  21.154   3.028  1.00 98.84           C  
+ATOM   5526  C   GLN   371     -35.456  21.792   4.413  1.00 98.84           C  
+ATOM   5527  O   GLN   371     -34.748  21.401   5.342  1.00 98.84           O  
+ATOM   5528  CB  GLN   371     -35.140  19.624   3.108  1.00 98.84           C  
+ATOM   5529  CG  GLN   371     -35.114  18.943   1.729  1.00 98.84           C  
+ATOM   5530  CD  GLN   371     -35.132  17.422   1.854  1.00 98.84           C  
+ATOM   5531  NE2 GLN   371     -36.175  16.782   1.324  1.00 98.84           N  
+ATOM   5532  OE1 GLN   371     -34.222  16.828   2.424  1.00 98.84           O  
+ATOM   5541  N   LEU   372     -36.365  22.774   4.510  1.00 98.75           N  
+ATOM   5542  CA  LEU   372     -36.779  23.392   5.765  1.00 98.75           C  
+ATOM   5543  C   LEU   372     -37.888  22.538   6.392  1.00 98.75           C  
+ATOM   5544  O   LEU   372     -38.870  22.247   5.716  1.00 98.75           O  
+ATOM   5545  CB  LEU   372     -37.247  24.840   5.485  1.00 98.75           C  
+ATOM   5546  CG  LEU   372     -37.782  25.627   6.708  1.00 98.75           C  
+ATOM   5547  CD1 LEU   372     -36.767  25.698   7.871  1.00 98.75           C  
+ATOM   5548  CD2 LEU   372     -38.279  27.024   6.279  1.00 98.75           C  
+ATOM   5560  N   GLU   373     -37.703  22.171   7.665  1.00 98.54           N  
+ATOM   5561  CA  GLU   373     -38.628  21.385   8.477  1.00 98.54           C  
+ATOM   5562  C   GLU   373     -38.883  22.176   9.765  1.00 98.54           C  
+ATOM   5563  O   GLU   373     -37.929  22.683  10.356  1.00 98.54           O  
+ATOM   5564  CB  GLU   373     -37.990  20.012   8.786  1.00 98.54           C  
+ATOM   5565  CG  GLU   373     -37.668  19.182   7.524  1.00 98.54           C  
+ATOM   5566  CD  GLU   373     -36.961  17.861   7.831  1.00 98.54           C  
+ATOM   5567  OE1 GLU   373     -37.432  17.145   8.741  1.00 98.54           O  
+ATOM   5568  OE2 GLU   373     -35.986  17.558   7.110  1.00 98.54           O  
+ATOM   5575  N   HIS   374     -40.156  22.281  10.176  1.00 98.14           N  
+ATOM   5576  CA  HIS   374     -40.560  23.074  11.334  1.00 98.14           C  
+ATOM   5577  C   HIS   374     -41.769  22.439  12.032  1.00 98.14           C  
+ATOM   5578  O   HIS   374     -42.756  22.128  11.376  1.00 98.14           O  
+ATOM   5579  CB  HIS   374     -40.837  24.530  10.899  1.00 98.14           C  
+ATOM   5580  CG  HIS   374     -41.318  25.448  11.998  1.00 98.14           C  
+ATOM   5581  CD2 HIS   374     -42.493  26.151  12.152  1.00 98.14           C  
+ATOM   5582  ND1 HIS   374     -40.574  25.720  13.134  1.00 98.14           N  
+ATOM   5583  CE1 HIS   374     -41.304  26.535  13.899  1.00 98.14           C  
+ATOM   5584  NE2 HIS   374     -42.481  26.840  13.366  1.00 98.14           N  
+ATOM   5592  N   ARG   375     -41.685  22.316  13.362  1.00 97.55           N  
+ATOM   5593  CA  ARG   375     -42.777  21.924  14.241  1.00 97.55           C  
+ATOM   5594  C   ARG   375     -43.350  23.195  14.880  1.00 97.55           C  
+ATOM   5595  O   ARG   375     -42.603  23.966  15.480  1.00 97.55           O  
+ATOM   5596  CB  ARG   375     -42.245  20.924  15.287  1.00 97.55           C  
+ATOM   5597  CG  ARG   375     -43.333  20.372  16.225  1.00 97.55           C  
+ATOM   5598  CD  ARG   375     -42.807  19.429  17.314  1.00 97.55           C  
+ATOM   5599  NE  ARG   375     -42.059  18.293  16.754  1.00 97.55           N  
+ATOM   5600  NH1 ARG   375     -42.119  16.968  18.682  1.00 97.55           N  
+ATOM   5601  NH2 ARG   375     -40.977  16.248  16.807  1.00 97.55           N  
+ATOM   5602  CZ  ARG   375     -41.728  17.173  17.417  1.00 97.55           C  
+ATOM   5616  N   ILE   376     -44.668  23.379  14.743  1.00 97.30           N  
+ATOM   5617  CA  ILE   376     -45.404  24.506  15.316  1.00 97.30           C  
+ATOM   5618  C   ILE   376     -45.903  24.160  16.736  1.00 97.30           C  
+ATOM   5619  O   ILE   376     -45.800  25.001  17.627  1.00 97.30           O  
+ATOM   5620  CB  ILE   376     -46.593  24.900  14.393  1.00 97.30           C  
+ATOM   5621  CG1 ILE   376     -46.086  25.438  13.032  1.00 97.30           C  
+ATOM   5622  CG2 ILE   376     -47.618  25.876  15.014  1.00 97.30           C  
+ATOM   5623  CD1 ILE   376     -47.051  25.186  11.866  1.00 97.30           C  
+ATOM   5635  N   ASP   377     -46.378  22.916  16.918  1.00 94.60           N  
+ATOM   5636  CA  ASP   377     -46.754  22.316  18.202  1.00 94.60           C  
+ATOM   5637  C   ASP   377     -46.857  20.784  18.025  1.00 94.60           C  
+ATOM   5638  O   ASP   377     -46.388  20.252  17.018  1.00 94.60           O  
+ATOM   5639  CB  ASP   377     -48.002  22.964  18.881  1.00 94.60           C  
+ATOM   5640  CG  ASP   377     -49.244  23.134  17.996  1.00 94.60           C  
+ATOM   5641  OD1 ASP   377     -49.459  22.269  17.122  1.00 94.60           O  
+ATOM   5642  OD2 ASP   377     -50.016  24.077  18.273  1.00 94.60           O  
+ATOM   5647  N   ASP   378     -47.470  20.090  18.998  1.00 92.31           N  
+ATOM   5648  CA  ASP   378     -47.720  18.640  18.960  1.00 92.31           C  
+ATOM   5649  C   ASP   378     -48.718  18.200  17.868  1.00 92.31           C  
+ATOM   5650  O   ASP   378     -48.678  17.035  17.474  1.00 92.31           O  
+ATOM   5651  CB  ASP   378     -48.157  18.067  20.331  1.00 92.31           C  
+ATOM   5652  CG  ASP   378     -47.243  18.427  21.510  1.00 92.31           C  
+ATOM   5653  OD1 ASP   378     -46.036  18.654  21.273  1.00 92.31           O  
+ATOM   5654  OD2 ASP   378     -47.760  18.390  22.648  1.00 92.31           O  
+ATOM   5659  N   VAL   379     -49.571  19.124  17.390  1.00 96.69           N  
+ATOM   5660  CA  VAL   379     -50.517  18.888  16.301  1.00 96.69           C  
+ATOM   5661  C   VAL   379     -49.895  19.313  14.960  1.00 96.69           C  
+ATOM   5662  O   VAL   379     -49.771  18.483  14.061  1.00 96.69           O  
+ATOM   5663  CB  VAL   379     -51.858  19.658  16.518  1.00 96.69           C  
+ATOM   5664  CG1 VAL   379     -52.838  19.609  15.323  1.00 96.69           C  
+ATOM   5665  CG2 VAL   379     -52.575  19.181  17.794  1.00 96.69           C  
+ATOM   5675  N   TRP   380     -49.542  20.603  14.856  1.00 98.17           N  
+ATOM   5676  CA  TRP   380     -49.134  21.257  13.621  1.00 98.17           C  
+ATOM   5677  C   TRP   380     -47.628  21.133  13.359  1.00 98.17           C  
+ATOM   5678  O   TRP   380     -46.819  21.330  14.264  1.00 98.17           O  
+ATOM   5679  CB  TRP   380     -49.587  22.727  13.654  1.00 98.17           C  
+ATOM   5680  CG  TRP   380     -51.072  22.936  13.651  1.00 98.17           C  
+ATOM   5681  CD1 TRP   380     -51.845  23.131  14.743  1.00 98.17           C  
+ATOM   5682  CD2 TRP   380     -51.988  22.896  12.515  1.00 98.17           C  
+ATOM   5683  CE2 TRP   380     -53.317  23.097  12.999  1.00 98.17           C  
+ATOM   5684  CE3 TRP   380     -51.835  22.713  11.120  1.00 98.17           C  
+ATOM   5685  NE1 TRP   380     -53.166  23.231  14.363  1.00 98.17           N  
+ATOM   5686  CH2 TRP   380     -54.242  22.953  10.760  1.00 98.17           C  
+ATOM   5687  CZ2 TRP   380     -54.433  23.125  12.144  1.00 98.17           C  
+ATOM   5688  CZ3 TRP   380     -52.945  22.749  10.251  1.00 98.17           C  
+ATOM   5699  N   SER   381     -47.292  20.859  12.092  1.00 98.50           N  
+ATOM   5700  CA  SER   381     -45.932  20.836  11.564  1.00 98.50           C  
+ATOM   5701  C   SER   381     -45.965  21.238  10.085  1.00 98.50           C  
+ATOM   5702  O   SER   381     -46.889  20.859   9.370  1.00 98.50           O  
+ATOM   5703  CB  SER   381     -45.275  19.459  11.821  1.00 98.50           C  
+ATOM   5704  OG  SER   381     -45.847  18.421  11.046  1.00 98.50           O  
+ATOM   5710  N   ALA   382     -44.949  22.000   9.665  1.00 98.70           N  
+ATOM   5711  CA  ALA   382     -44.767  22.518   8.315  1.00 98.70           C  
+ATOM   5712  C   ALA   382     -43.445  22.014   7.722  1.00 98.70           C  
+ATOM   5713  O   ALA   382     -42.529  21.650   8.460  1.00 98.70           O  
+ATOM   5714  CB  ALA   382     -44.773  24.054   8.386  1.00 98.70           C  
+ATOM   5720  N   ARG   383     -43.366  22.030   6.385  1.00 98.76           N  
+ATOM   5721  CA  ARG   383     -42.162  21.679   5.639  1.00 98.76           C  
+ATOM   5722  C   ARG   383     -42.164  22.402   4.286  1.00 98.76           C  
+ATOM   5723  O   ARG   383     -43.227  22.601   3.701  1.00 98.76           O  
+ATOM   5724  CB  ARG   383     -42.050  20.139   5.512  1.00 98.76           C  
+ATOM   5725  CG  ARG   383     -40.800  19.632   4.773  1.00 98.76           C  
+ATOM   5726  CD  ARG   383     -40.779  18.110   4.633  1.00 98.76           C  
+ATOM   5727  NE  ARG   383     -39.475  17.648   4.145  1.00 98.76           N  
+ATOM   5728  NH1 ARG   383     -38.977  16.234   5.932  1.00 98.76           N  
+ATOM   5729  NH2 ARG   383     -37.440  16.546   4.252  1.00 98.76           N  
+ATOM   5730  CZ  ARG   383     -38.639  16.812   4.778  1.00 98.76           C  
+ATOM   5744  N   GLN   384     -40.962  22.747   3.805  1.00 98.89           N  
+ATOM   5745  CA  GLN   384     -40.729  23.307   2.481  1.00 98.89           C  
+ATOM   5746  C   GLN   384     -39.491  22.632   1.882  1.00 98.89           C  
+ATOM   5747  O   GLN   384     -38.367  22.994   2.235  1.00 98.89           O  
+ATOM   5748  CB  GLN   384     -40.603  24.842   2.566  1.00 98.89           C  
+ATOM   5749  CG  GLN   384     -40.403  25.523   1.196  1.00 98.89           C  
+ATOM   5750  CD  GLN   384     -40.247  27.036   1.331  1.00 98.89           C  
+ATOM   5751  NE2 GLN   384     -41.168  27.802   0.746  1.00 98.89           N  
+ATOM   5752  OE1 GLN   384     -39.294  27.514   1.941  1.00 98.89           O  
+ATOM   5761  N   ASN   385     -39.733  21.686   0.963  1.00 98.91           N  
+ATOM   5762  CA  ASN   385     -38.714  21.133   0.069  1.00 98.91           C  
+ATOM   5763  C   ASN   385     -38.549  22.074  -1.130  1.00 98.91           C  
+ATOM   5764  O   ASN   385     -39.537  22.624  -1.613  1.00 98.91           O  
+ATOM   5765  CB  ASN   385     -39.142  19.728  -0.413  1.00 98.91           C  
+ATOM   5766  CG  ASN   385     -39.128  18.644   0.666  1.00 98.91           C  
+ATOM   5767  ND2 ASN   385     -39.741  17.497   0.371  1.00 98.91           N  
+ATOM   5768  OD1 ASN   385     -38.551  18.817   1.737  1.00 98.91           O  
+ATOM   5775  N   PHE   386     -37.303  22.216  -1.595  1.00 98.94           N  
+ATOM   5776  CA  PHE   386     -36.932  23.049  -2.731  1.00 98.94           C  
+ATOM   5777  C   PHE   386     -35.719  22.463  -3.465  1.00 98.94           C  
+ATOM   5778  O   PHE   386     -34.823  21.918  -2.821  1.00 98.94           O  
+ATOM   5779  CB  PHE   386     -36.735  24.518  -2.277  1.00 98.94           C  
+ATOM   5780  CG  PHE   386     -36.020  25.421  -3.271  1.00 98.94           C  
+ATOM   5781  CD1 PHE   386     -34.630  25.639  -3.160  1.00 98.94           C  
+ATOM   5782  CD2 PHE   386     -36.689  25.871  -4.427  1.00 98.94           C  
+ATOM   5783  CE1 PHE   386     -33.951  26.351  -4.138  1.00 98.94           C  
+ATOM   5784  CE2 PHE   386     -35.985  26.553  -5.409  1.00 98.94           C  
+ATOM   5785  CZ  PHE   386     -34.631  26.814  -5.255  1.00 98.94           C  
+ATOM   5795  N   ARG   387     -35.701  22.645  -4.794  1.00 98.93           N  
+ATOM   5796  CA  ARG   387     -34.541  22.431  -5.646  1.00 98.93           C  
+ATOM   5797  C   ARG   387     -34.663  23.292  -6.910  1.00 98.93           C  
+ATOM   5798  O   ARG   387     -35.692  23.255  -7.581  1.00 98.93           O  
+ATOM   5799  CB  ARG   387     -34.346  20.928  -5.963  1.00 98.93           C  
+ATOM   5800  CG  ARG   387     -33.151  20.644  -6.898  1.00 98.93           C  
+ATOM   5801  CD  ARG   387     -32.767  19.167  -7.038  1.00 98.93           C  
+ATOM   5802  NE  ARG   387     -33.884  18.321  -7.475  1.00 98.93           N  
+ATOM   5803  NH1 ARG   387     -34.348  17.381  -5.380  1.00 98.93           N  
+ATOM   5804  NH2 ARG   387     -35.609  16.806  -7.225  1.00 98.93           N  
+ATOM   5805  CZ  ARG   387     -34.608  17.510  -6.689  1.00 98.93           C  
+ATOM   5819  N   TYR   388     -33.564  23.978  -7.247  1.00 98.93           N  
+ATOM   5820  CA  TYR   388     -33.284  24.504  -8.577  1.00 98.93           C  
+ATOM   5821  C   TYR   388     -32.327  23.534  -9.288  1.00 98.93           C  
+ATOM   5822  O   TYR   388     -31.421  22.991  -8.654  1.00 98.93           O  
+ATOM   5823  CB  TYR   388     -32.679  25.918  -8.458  1.00 98.93           C  
+ATOM   5824  CG  TYR   388     -32.283  26.552  -9.782  1.00 98.93           C  
+ATOM   5825  CD1 TYR   388     -30.931  26.584 -10.184  1.00 98.93           C  
+ATOM   5826  CD2 TYR   388     -33.277  27.079 -10.633  1.00 98.93           C  
+ATOM   5827  CE1 TYR   388     -30.579  27.128 -11.434  1.00 98.93           C  
+ATOM   5828  CE2 TYR   388     -32.927  27.612 -11.888  1.00 98.93           C  
+ATOM   5829  OH  TYR   388     -31.235  28.143 -13.509  1.00 98.93           O  
+ATOM   5830  CZ  TYR   388     -31.577  27.634 -12.291  1.00 98.93           C  
+ATOM   5840  N   LEU   389     -32.541  23.368 -10.597  1.00 98.94           N  
+ATOM   5841  CA  LEU   389     -31.723  22.571 -11.499  1.00 98.94           C  
+ATOM   5842  C   LEU   389     -31.333  23.437 -12.703  1.00 98.94           C  
+ATOM   5843  O   LEU   389     -32.142  24.222 -13.195  1.00 98.94           O  
+ATOM   5844  CB  LEU   389     -32.515  21.297 -11.889  1.00 98.94           C  
+ATOM   5845  CG  LEU   389     -31.949  20.423 -13.038  1.00 98.94           C  
+ATOM   5846  CD1 LEU   389     -30.504  19.939 -12.802  1.00 98.94           C  
+ATOM   5847  CD2 LEU   389     -32.895  19.250 -13.343  1.00 98.94           C  
+ATOM   5859  N   ASP   390     -30.098  23.232 -13.168  1.00 98.94           N  
+ATOM   5860  CA  ASP   390     -29.536  23.792 -14.388  1.00 98.94           C  
+ATOM   5861  C   ASP   390     -28.618  22.703 -14.954  1.00 98.94           C  
+ATOM   5862  O   ASP   390     -27.818  22.145 -14.207  1.00 98.94           O  
+ATOM   5863  CB  ASP   390     -28.836  25.145 -14.115  1.00 98.94           C  
+ATOM   5864  CG  ASP   390     -28.145  25.794 -15.318  1.00 98.94           C  
+ATOM   5865  OD1 ASP   390     -27.091  25.264 -15.729  1.00 98.94           O  
+ATOM   5866  OD2 ASP   390     -28.645  26.848 -15.772  1.00 98.94           O  
+ATOM   5871  N   SER   391     -28.759  22.388 -16.246  1.00 98.91           N  
+ATOM   5872  CA  SER   391     -28.014  21.306 -16.879  1.00 98.91           C  
+ATOM   5873  C   SER   391     -27.840  21.550 -18.377  1.00 98.91           C  
+ATOM   5874  O   SER   391     -28.785  21.957 -19.048  1.00 98.91           O  
+ATOM   5875  CB  SER   391     -28.676  19.945 -16.556  1.00 98.91           C  
+ATOM   5876  OG  SER   391     -29.984  19.834 -17.079  1.00 98.91           O  
+ATOM   5882  N   ASP   392     -26.629  21.248 -18.865  1.00 98.93           N  
+ATOM   5883  CA  ASP   392     -26.271  21.238 -20.282  1.00 98.93           C  
+ATOM   5884  C   ASP   392     -26.150  19.782 -20.738  1.00 98.93           C  
+ATOM   5885  O   ASP   392     -25.627  18.964 -19.981  1.00 98.93           O  
+ATOM   5886  CB  ASP   392     -24.944  21.978 -20.582  1.00 98.93           C  
+ATOM   5887  CG  ASP   392     -24.843  23.382 -19.983  1.00 98.93           C  
+ATOM   5888  OD1 ASP   392     -25.864  24.101 -20.000  1.00 98.93           O  
+ATOM   5889  OD2 ASP   392     -23.718  23.744 -19.573  1.00 98.93           O  
+ATOM   5894  N   VAL   393     -26.591  19.500 -21.973  1.00 98.92           N  
+ATOM   5895  CA  VAL   393     -26.383  18.216 -22.639  1.00 98.92           C  
+ATOM   5896  C   VAL   393     -25.984  18.470 -24.099  1.00 98.92           C  
+ATOM   5897  O   VAL   393     -26.818  18.909 -24.891  1.00 98.92           O  
+ATOM   5898  CB  VAL   393     -27.623  17.270 -22.584  1.00 98.92           C  
+ATOM   5899  CG1 VAL   393     -27.500  16.012 -23.474  1.00 98.92           C  
+ATOM   5900  CG2 VAL   393     -27.916  16.831 -21.141  1.00 98.92           C  
+ATOM   5910  N   ASP   394     -24.722  18.145 -24.419  1.00 98.88           N  
+ATOM   5911  CA  ASP   394     -24.196  18.093 -25.782  1.00 98.88           C  
+ATOM   5912  C   ASP   394     -24.155  16.633 -26.247  1.00 98.88           C  
+ATOM   5913  O   ASP   394     -23.786  15.751 -25.471  1.00 98.88           O  
+ATOM   5914  CB  ASP   394     -22.802  18.745 -25.943  1.00 98.88           C  
+ATOM   5915  CG  ASP   394     -22.713  20.209 -25.494  1.00 98.88           C  
+ATOM   5916  OD1 ASP   394     -23.770  20.874 -25.420  1.00 98.88           O  
+ATOM   5917  OD2 ASP   394     -21.561  20.667 -25.332  1.00 98.88           O  
+ATOM   5922  N   LEU   395     -24.527  16.422 -27.515  1.00 98.85           N  
+ATOM   5923  CA  LEU   395     -24.613  15.117 -28.157  1.00 98.85           C  
+ATOM   5924  C   LEU   395     -24.047  15.204 -29.577  1.00 98.85           C  
+ATOM   5925  O   LEU   395     -24.326  16.159 -30.302  1.00 98.85           O  
+ATOM   5926  CB  LEU   395     -26.094  14.658 -28.154  1.00 98.85           C  
+ATOM   5927  CG  LEU   395     -26.420  13.329 -28.881  1.00 98.85           C  
+ATOM   5928  CD1 LEU   395     -25.670  12.128 -28.273  1.00 98.85           C  
+ATOM   5929  CD2 LEU   395     -27.943  13.097 -28.956  1.00 98.85           C  
+ATOM   5941  N   SER   396     -23.327  14.143 -29.952  1.00 98.80           N  
+ATOM   5942  CA  SER   396     -23.026  13.746 -31.321  1.00 98.80           C  
+ATOM   5943  C   SER   396     -23.180  12.224 -31.315  1.00 98.80           C  
+ATOM   5944  O   SER   396     -22.613  11.585 -30.433  1.00 98.80           O  
+ATOM   5945  CB  SER   396     -21.576  14.120 -31.685  1.00 98.80           C  
+ATOM   5946  OG  SER   396     -21.392  15.518 -31.774  1.00 98.80           O  
+ATOM   5952  N   GLN   397     -23.936  11.647 -32.256  1.00 98.75           N  
+ATOM   5953  CA  GLN   397     -24.110  10.198 -32.308  1.00 98.75           C  
+ATOM   5954  C   GLN   397     -24.512   9.768 -33.714  1.00 98.75           C  
+ATOM   5955  O   GLN   397     -25.616  10.085 -34.153  1.00 98.75           O  
+ATOM   5956  CB  GLN   397     -25.113   9.715 -31.229  1.00 98.75           C  
+ATOM   5957  CG  GLN   397     -25.339   8.189 -31.211  1.00 98.75           C  
+ATOM   5958  CD  GLN   397     -26.338   7.731 -30.146  1.00 98.75           C  
+ATOM   5959  NE2 GLN   397     -26.930   6.556 -30.364  1.00 98.75           N  
+ATOM   5960  OE1 GLN   397     -26.559   8.400 -29.137  1.00 98.75           O  
+ATOM   5969  N   VAL   398     -23.630   8.976 -34.337  1.00 98.81           N  
+ATOM   5970  CA  VAL   398     -23.956   8.110 -35.464  1.00 98.81           C  
+ATOM   5971  C   VAL   398     -24.506   6.778 -34.902  1.00 98.81           C  
+ATOM   5972  O   VAL   398     -24.040   6.317 -33.859  1.00 98.81           O  
+ATOM   5973  CB  VAL   398     -22.692   7.850 -36.336  1.00 98.81           C  
+ATOM   5974  CG1 VAL   398     -22.881   6.786 -37.433  1.00 98.81           C  
+ATOM   5975  CG2 VAL   398     -22.187   9.153 -36.979  1.00 98.81           C  
+ATOM   5985  N   TYR   399     -25.502   6.200 -35.587  1.00 98.69           N  
+ATOM   5986  CA  TYR   399     -26.212   4.991 -35.159  1.00 98.69           C  
+ATOM   5987  C   TYR   399     -26.741   4.230 -36.381  1.00 98.69           C  
+ATOM   5988  O   TYR   399     -26.948   4.837 -37.430  1.00 98.69           O  
+ATOM   5989  CB  TYR   399     -27.358   5.376 -34.188  1.00 98.69           C  
+ATOM   5990  CG  TYR   399     -28.319   6.433 -34.716  1.00 98.69           C  
+ATOM   5991  CD1 TYR   399     -28.194   7.771 -34.293  1.00 98.69           C  
+ATOM   5992  CD2 TYR   399     -29.300   6.099 -35.672  1.00 98.69           C  
+ATOM   5993  CE1 TYR   399     -29.026   8.764 -34.837  1.00 98.69           C  
+ATOM   5994  CE2 TYR   399     -30.109   7.100 -36.236  1.00 98.69           C  
+ATOM   5995  OH  TYR   399     -30.779   9.408 -36.348  1.00 98.69           O  
+ATOM   5996  CZ  TYR   399     -29.982   8.436 -35.813  1.00 98.69           C  
+ATOM   6006  N   ALA   400     -27.007   2.927 -36.197  1.00 98.67           N  
+ATOM   6007  CA  ALA   400     -27.655   2.056 -37.178  1.00 98.67           C  
+ATOM   6008  C   ALA   400     -29.181   2.226 -37.177  1.00 98.67           C  
+ATOM   6009  O   ALA   400     -29.757   2.525 -36.133  1.00 98.67           O  
+ATOM   6010  CB  ALA   400     -27.289   0.600 -36.856  1.00 98.67           C  
+ATOM   6016  N   TYR   401     -29.808   1.994 -38.340  1.00 98.33           N  
+ATOM   6017  CA  TYR   401     -31.259   1.994 -38.519  1.00 98.33           C  
+ATOM   6018  C   TYR   401     -31.597   1.140 -39.750  1.00 98.33           C  
+ATOM   6019  O   TYR   401     -31.736   1.678 -40.849  1.00 98.33           O  
+ATOM   6020  CB  TYR   401     -31.800   3.447 -38.596  1.00 98.33           C  
+ATOM   6021  CG  TYR   401     -33.303   3.641 -38.792  1.00 98.33           C  
+ATOM   6022  CD1 TYR   401     -33.783   4.858 -39.322  1.00 98.33           C  
+ATOM   6023  CD2 TYR   401     -34.234   2.642 -38.429  1.00 98.33           C  
+ATOM   6024  CE1 TYR   401     -35.165   5.069 -39.495  1.00 98.33           C  
+ATOM   6025  CE2 TYR   401     -35.615   2.851 -38.599  1.00 98.33           C  
+ATOM   6026  OH  TYR   401     -37.422   4.266 -39.294  1.00 98.33           O  
+ATOM   6027  CZ  TYR   401     -36.082   4.064 -39.133  1.00 98.33           C  
+ATOM   6037  N   GLY   402     -31.710  -0.181 -39.532  1.00 96.88           N  
+ATOM   6038  CA  GLY   402     -32.043  -1.166 -40.563  1.00 96.88           C  
+ATOM   6039  C   GLY   402     -30.830  -1.511 -41.445  1.00 96.88           C  
+ATOM   6040  O   GLY   402     -29.783  -0.865 -41.383  1.00 96.88           O  
+ATOM   6044  N   TRP   403     -30.999  -2.546 -42.282  1.00 98.31           N  
+ATOM   6045  CA  TRP   403     -30.007  -3.006 -43.258  1.00 98.31           C  
+ATOM   6046  C   TRP   403     -30.086  -2.208 -44.567  1.00 98.31           C  
+ATOM   6047  O   TRP   403     -31.177  -1.815 -44.983  1.00 98.31           O  
+ATOM   6048  CB  TRP   403     -30.204  -4.510 -43.523  1.00 98.31           C  
+ATOM   6049  CG  TRP   403     -29.984  -5.390 -42.329  1.00 98.31           C  
+ATOM   6050  CD1 TRP   403     -30.948  -5.868 -41.509  1.00 98.31           C  
+ATOM   6051  CD2 TRP   403     -28.716  -5.833 -41.757  1.00 98.31           C  
+ATOM   6052  CE2 TRP   403     -28.992  -6.589 -40.580  1.00 98.31           C  
+ATOM   6053  CE3 TRP   403     -27.355  -5.675 -42.108  1.00 98.31           C  
+ATOM   6054  NE1 TRP   403     -30.366  -6.581 -40.483  1.00 98.31           N  
+ATOM   6055  CH2 TRP   403     -26.634  -6.967 -40.163  1.00 98.31           C  
+ATOM   6056  CZ2 TRP   403     -27.975  -7.154 -39.794  1.00 98.31           C  
+ATOM   6057  CZ3 TRP   403     -26.327  -6.228 -41.319  1.00 98.31           C  
+ATOM   6068  N   SER   404     -28.920  -2.026 -45.209  1.00 98.20           N  
+ATOM   6069  CA  SER   404     -28.781  -1.432 -46.538  1.00 98.20           C  
+ATOM   6070  C   SER   404     -29.273  -2.403 -47.623  1.00 98.20           C  
+ATOM   6071  O   SER   404     -28.833  -3.553 -47.661  1.00 98.20           O  
+ATOM   6072  CB  SER   404     -27.317  -0.993 -46.752  1.00 98.20           C  
+ATOM   6073  OG  SER   404     -27.132  -0.396 -48.022  1.00 98.20           O  
+ATOM   6079  N   ALA   405     -30.176  -1.904 -48.483  1.00 96.65           N  
+ATOM   6080  CA  ALA   405     -30.778  -2.651 -49.586  1.00 96.65           C  
+ATOM   6081  C   ALA   405     -29.826  -2.893 -50.772  1.00 96.65           C  
+ATOM   6082  O   ALA   405     -30.060  -3.832 -51.531  1.00 96.65           O  
+ATOM   6083  CB  ALA   405     -32.037  -1.903 -50.052  1.00 96.65           C  
+ATOM   6089  N   SER   406     -28.787  -2.051 -50.910  1.00 97.19           N  
+ATOM   6090  CA  SER   406     -27.809  -2.097 -51.998  1.00 97.19           C  
+ATOM   6091  C   SER   406     -26.469  -2.741 -51.591  1.00 97.19           C  
+ATOM   6092  O   SER   406     -25.760  -3.213 -52.480  1.00 97.19           O  
+ATOM   6093  CB  SER   406     -27.621  -0.663 -52.539  1.00 97.19           C  
+ATOM   6094  OG  SER   406     -27.008   0.193 -51.594  1.00 97.19           O  
+ATOM   6100  N   GLU   407     -26.143  -2.749 -50.286  1.00 97.56           N  
+ATOM   6101  CA  GLU   407     -24.875  -3.248 -49.753  1.00 97.56           C  
+ATOM   6102  C   GLU   407     -25.168  -4.363 -48.728  1.00 97.56           C  
+ATOM   6103  O   GLU   407     -25.644  -4.044 -47.637  1.00 97.56           O  
+ATOM   6104  CB  GLU   407     -24.105  -2.079 -49.101  1.00 97.56           C  
+ATOM   6105  CG  GLU   407     -23.667  -1.001 -50.110  1.00 97.56           C  
+ATOM   6106  CD  GLU   407     -22.917   0.139 -49.429  1.00 97.56           C  
+ATOM   6107  OE1 GLU   407     -21.668   0.128 -49.498  1.00 97.56           O  
+ATOM   6108  OE2 GLU   407     -23.605   0.989 -48.823  1.00 97.56           O  
+ATOM   6115  N   PRO   408     -24.902  -5.646 -49.077  1.00 95.59           N  
+ATOM   6116  CA  PRO   408     -25.146  -6.773 -48.156  1.00 95.59           C  
+ATOM   6117  C   PRO   408     -24.179  -6.763 -46.960  1.00 95.59           C  
+ATOM   6118  O   PRO   408     -23.011  -6.407 -47.124  1.00 95.59           O  
+ATOM   6119  CB  PRO   408     -24.959  -8.013 -49.043  1.00 95.59           C  
+ATOM   6120  CG  PRO   408     -23.965  -7.580 -50.107  1.00 95.59           C  
+ATOM   6121  CD  PRO   408     -24.322  -6.116 -50.341  1.00 95.59           C  
+ATOM   6129  N   ASN   409     -24.707  -7.133 -45.780  1.00 98.27           N  
+ATOM   6130  CA  ASN   409     -24.019  -7.164 -44.479  1.00 98.27           C  
+ATOM   6131  C   ASN   409     -23.701  -5.768 -43.897  1.00 98.27           C  
+ATOM   6132  O   ASN   409     -23.063  -5.713 -42.845  1.00 98.27           O  
+ATOM   6133  CB  ASN   409     -22.757  -8.073 -44.513  1.00 98.27           C  
+ATOM   6134  CG  ASN   409     -23.074  -9.543 -44.797  1.00 98.27           C  
+ATOM   6135  ND2 ASN   409     -22.675 -10.039 -45.969  1.00 98.27           N  
+ATOM   6136  OD1 ASN   409     -23.655 -10.229 -43.960  1.00 98.27           O  
+ATOM   6143  N   LYS   410     -24.183  -4.681 -44.530  1.00 98.62           N  
+ATOM   6144  CA  LYS   410     -24.048  -3.317 -44.024  1.00 98.62           C  
+ATOM   6145  C   LYS   410     -25.384  -2.782 -43.506  1.00 98.62           C  
+ATOM   6146  O   LYS   410     -26.421  -2.997 -44.132  1.00 98.62           O  
+ATOM   6147  CB  LYS   410     -23.523  -2.368 -45.113  1.00 98.62           C  
+ATOM   6148  CG  LYS   410     -22.102  -2.671 -45.604  1.00 98.62           C  
+ATOM   6149  CD  LYS   410     -21.481  -1.434 -46.262  1.00 98.62           C  
+ATOM   6150  CE  LYS   410     -20.143  -1.709 -46.952  1.00 98.62           C  
+ATOM   6151  NZ  LYS   410     -19.644  -0.492 -47.615  1.00 98.62           N  
+ATOM   6165  N   LEU   411     -25.300  -2.030 -42.402  1.00 98.70           N  
+ATOM   6166  CA  LEU   411     -26.390  -1.254 -41.825  1.00 98.70           C  
+ATOM   6167  C   LEU   411     -26.399   0.149 -42.445  1.00 98.70           C  
+ATOM   6168  O   LEU   411     -25.339   0.766 -42.546  1.00 98.70           O  
+ATOM   6169  CB  LEU   411     -26.181  -1.158 -40.295  1.00 98.70           C  
+ATOM   6170  CG  LEU   411     -26.329  -2.501 -39.546  1.00 98.70           C  
+ATOM   6171  CD1 LEU   411     -25.768  -2.430 -38.110  1.00 98.70           C  
+ATOM   6172  CD2 LEU   411     -27.778  -3.010 -39.549  1.00 98.70           C  
+ATOM   6184  N   ASN   412     -27.605   0.652 -42.765  1.00 98.67           N  
+ATOM   6185  CA  ASN   412     -27.861   2.078 -43.007  1.00 98.67           C  
+ATOM   6186  C   ASN   412     -27.667   2.852 -41.700  1.00 98.67           C  
+ATOM   6187  O   ASN   412     -28.053   2.345 -40.646  1.00 98.67           O  
+ATOM   6188  CB  ASN   412     -29.319   2.277 -43.482  1.00 98.67           C  
+ATOM   6189  CG  ASN   412     -29.594   1.831 -44.916  1.00 98.67           C  
+ATOM   6190  ND2 ASN   412     -30.826   1.391 -45.176  1.00 98.67           N  
+ATOM   6191  OD1 ASN   412     -28.729   1.911 -45.785  1.00 98.67           O  
+ATOM   6198  N   ARG   413     -27.092   4.060 -41.795  1.00 98.71           N  
+ATOM   6199  CA  ARG   413     -26.833   4.902 -40.632  1.00 98.71           C  
+ATOM   6200  C   ARG   413     -27.307   6.339 -40.851  1.00 98.71           C  
+ATOM   6201  O   ARG   413     -27.334   6.831 -41.979  1.00 98.71           O  
+ATOM   6202  CB  ARG   413     -25.337   4.878 -40.259  1.00 98.71           C  
+ATOM   6203  CG  ARG   413     -24.769   3.476 -39.974  1.00 98.71           C  
+ATOM   6204  CD  ARG   413     -23.436   3.522 -39.222  1.00 98.71           C  
+ATOM   6205  NE  ARG   413     -22.393   4.177 -40.017  1.00 98.71           N  
+ATOM   6206  NH1 ARG   413     -20.672   4.098 -38.431  1.00 98.71           N  
+ATOM   6207  NH2 ARG   413     -20.295   5.001 -40.519  1.00 98.71           N  
+ATOM   6208  CZ  ARG   413     -21.127   4.422 -39.648  1.00 98.71           C  
+ATOM   6222  N   TYR   414     -27.646   6.983 -39.727  1.00 98.70           N  
+ATOM   6223  CA  TYR   414     -28.014   8.390 -39.626  1.00 98.70           C  
+ATOM   6224  C   TYR   414     -27.347   8.989 -38.382  1.00 98.70           C  
+ATOM   6225  O   TYR   414     -26.846   8.257 -37.526  1.00 98.70           O  
+ATOM   6226  CB  TYR   414     -29.551   8.546 -39.560  1.00 98.70           C  
+ATOM   6227  CG  TYR   414     -30.323   8.015 -40.752  1.00 98.70           C  
+ATOM   6228  CD1 TYR   414     -30.633   8.862 -41.835  1.00 98.70           C  
+ATOM   6229  CD2 TYR   414     -30.739   6.668 -40.775  1.00 98.70           C  
+ATOM   6230  CE1 TYR   414     -31.357   8.362 -42.935  1.00 98.70           C  
+ATOM   6231  CE2 TYR   414     -31.456   6.165 -41.876  1.00 98.70           C  
+ATOM   6232  OH  TYR   414     -32.472   6.533 -44.021  1.00 98.70           O  
+ATOM   6233  CZ  TYR   414     -31.769   7.014 -42.955  1.00 98.70           C  
+ATOM   6243  N   PHE   415     -27.363  10.325 -38.321  1.00 98.75           N  
+ATOM   6244  CA  PHE   415     -26.788  11.132 -37.254  1.00 98.75           C  
+ATOM   6245  C   PHE   415     -27.889  11.877 -36.486  1.00 98.75           C  
+ATOM   6246  O   PHE   415     -28.871  12.309 -37.090  1.00 98.75           O  
+ATOM   6247  CB  PHE   415     -25.760  12.090 -37.893  1.00 98.75           C  
+ATOM   6248  CG  PHE   415     -25.073  13.071 -36.958  1.00 98.75           C  
+ATOM   6249  CD1 PHE   415     -25.522  14.406 -36.861  1.00 98.75           C  
+ATOM   6250  CD2 PHE   415     -24.069  12.620 -36.076  1.00 98.75           C  
+ATOM   6251  CE1 PHE   415     -24.940  15.268 -35.941  1.00 98.75           C  
+ATOM   6252  CE2 PHE   415     -23.503  13.497 -35.162  1.00 98.75           C  
+ATOM   6253  CZ  PHE   415     -23.934  14.816 -35.097  1.00 98.75           C  
+ATOM   6263  N   SER   416     -27.662  12.050 -35.175  1.00 98.71           N  
+ATOM   6264  CA  SER   416     -28.409  12.953 -34.307  1.00 98.71           C  
+ATOM   6265  C   SER   416     -27.396  13.704 -33.442  1.00 98.71           C  
+ATOM   6266  O   SER   416     -26.625  13.075 -32.717  1.00 98.71           O  
+ATOM   6267  CB  SER   416     -29.419  12.196 -33.417  1.00 98.71           C  
+ATOM   6268  OG  SER   416     -30.562  11.822 -34.161  1.00 98.71           O  
+ATOM   6274  N   GLY   417     -27.437  15.037 -33.535  1.00 98.67           N  
+ATOM   6275  CA  GLY   417     -26.685  15.949 -32.687  1.00 98.67           C  
+ATOM   6276  C   GLY   417     -27.685  16.744 -31.845  1.00 98.67           C  
+ATOM   6277  O   GLY   417     -28.848  16.901 -32.220  1.00 98.67           O  
+ATOM   6281  N   ALA   418     -27.208  17.280 -30.715  1.00 98.78           N  
+ATOM   6282  CA  ALA   418     -27.979  18.153 -29.835  1.00 98.78           C  
+ATOM   6283  C   ALA   418     -27.024  19.062 -29.061  1.00 98.78           C  
+ATOM   6284  O   ALA   418     -25.926  18.636 -28.711  1.00 98.78           O  
+ATOM   6285  CB  ALA   418     -28.857  17.324 -28.878  1.00 98.78           C  
+ATOM   6291  N   ARG   419     -27.475  20.295 -28.800  1.00 98.85           N  
+ATOM   6292  CA  ARG   419     -26.871  21.222 -27.848  1.00 98.85           C  
+ATOM   6293  C   ARG   419     -28.040  21.805 -27.062  1.00 98.85           C  
+ATOM   6294  O   ARG   419     -28.763  22.657 -27.580  1.00 98.85           O  
+ATOM   6295  CB  ARG   419     -26.022  22.312 -28.545  1.00 98.85           C  
+ATOM   6296  CG  ARG   419     -24.614  21.823 -28.926  1.00 98.85           C  
+ATOM   6297  CD  ARG   419     -24.507  21.171 -30.311  1.00 98.85           C  
+ATOM   6298  NE  ARG   419     -23.326  20.299 -30.371  1.00 98.85           N  
+ATOM   6299  NH1 ARG   419     -24.164  18.791 -31.955  1.00 98.85           N  
+ATOM   6300  NH2 ARG   419     -22.090  18.446 -30.992  1.00 98.85           N  
+ATOM   6301  CZ  ARG   419     -23.199  19.186 -31.112  1.00 98.85           C  
+ATOM   6315  N   GLU   420     -28.227  21.269 -25.849  1.00 98.87           N  
+ATOM   6316  CA  GLU   420     -29.364  21.554 -24.988  1.00 98.87           C  
+ATOM   6317  C   GLU   420     -28.907  22.274 -23.718  1.00 98.87           C  
+ATOM   6318  O   GLU   420     -27.820  21.997 -23.213  1.00 98.87           O  
+ATOM   6319  CB  GLU   420     -30.086  20.242 -24.629  1.00 98.87           C  
+ATOM   6320  CG  GLU   420     -30.453  19.378 -25.856  1.00 98.87           C  
+ATOM   6321  CD  GLU   420     -31.431  18.245 -25.544  1.00 98.87           C  
+ATOM   6322  OE1 GLU   420     -31.941  17.651 -26.517  1.00 98.87           O  
+ATOM   6323  OE2 GLU   420     -31.685  17.991 -24.348  1.00 98.87           O  
+ATOM   6330  N   HIS   421     -29.791  23.143 -23.213  1.00 98.94           N  
+ATOM   6331  CA  HIS   421     -29.677  23.806 -21.924  1.00 98.94           C  
+ATOM   6332  C   HIS   421     -31.061  23.783 -21.268  1.00 98.94           C  
+ATOM   6333  O   HIS   421     -31.948  24.541 -21.666  1.00 98.94           O  
+ATOM   6334  CB  HIS   421     -29.107  25.229 -22.090  1.00 98.94           C  
+ATOM   6335  CG  HIS   421     -29.031  26.032 -20.810  1.00 98.94           C  
+ATOM   6336  CD2 HIS   421     -28.621  25.628 -19.555  1.00 98.94           C  
+ATOM   6337  ND1 HIS   421     -29.405  27.380 -20.747  1.00 98.94           N  
+ATOM   6338  CE1 HIS   421     -29.186  27.733 -19.487  1.00 98.94           C  
+ATOM   6339  NE2 HIS   421     -28.729  26.733 -18.733  1.00 98.94           N  
+ATOM   6347  N   LEU   422     -31.196  22.902 -20.269  1.00 98.90           N  
+ATOM   6348  CA  LEU   422     -32.361  22.787 -19.407  1.00 98.90           C  
+ATOM   6349  C   LEU   422     -32.138  23.615 -18.136  1.00 98.90           C  
+ATOM   6350  O   LEU   422     -31.056  23.580 -17.553  1.00 98.90           O  
+ATOM   6351  CB  LEU   422     -32.622  21.293 -19.114  1.00 98.90           C  
+ATOM   6352  CG  LEU   422     -33.867  20.998 -18.234  1.00 98.90           C  
+ATOM   6353  CD1 LEU   422     -34.634  19.742 -18.697  1.00 98.90           C  
+ATOM   6354  CD2 LEU   422     -33.529  20.948 -16.725  1.00 98.90           C  
+ATOM   6366  N   GLN   423     -33.201  24.307 -17.721  1.00 98.93           N  
+ATOM   6367  CA  GLN   423     -33.331  24.991 -16.442  1.00 98.93           C  
+ATOM   6368  C   GLN   423     -34.674  24.584 -15.838  1.00 98.93           C  
+ATOM   6369  O   GLN   423     -35.644  24.412 -16.577  1.00 98.93           O  
+ATOM   6370  CB  GLN   423     -33.272  26.515 -16.651  1.00 98.93           C  
+ATOM   6371  CG  GLN   423     -31.895  26.995 -17.133  1.00 98.93           C  
+ATOM   6372  CD  GLN   423     -31.792  28.519 -17.173  1.00 98.93           C  
+ATOM   6373  NE2 GLN   423     -30.704  29.060 -16.620  1.00 98.93           N  
+ATOM   6374  OE1 GLN   423     -32.662  29.194 -17.720  1.00 98.93           O  
+ATOM   6383  N   ALA   424     -34.716  24.453 -14.508  1.00 98.89           N  
+ATOM   6384  CA  ALA   424     -35.934  24.105 -13.794  1.00 98.89           C  
+ATOM   6385  C   ALA   424     -35.907  24.588 -12.347  1.00 98.89           C  
+ATOM   6386  O   ALA   424     -34.857  24.608 -11.711  1.00 98.89           O  
+ATOM   6387  CB  ALA   424     -36.187  22.592 -13.869  1.00 98.89           C  
+ATOM   6393  N   TYR   425     -37.106  24.918 -11.861  1.00 98.30           N  
+ATOM   6394  CA  TYR   425     -37.429  25.256 -10.485  1.00 98.30           C  
+ATOM   6395  C   TYR   425     -38.461  24.227 -10.005  1.00 98.30           C  
+ATOM   6396  O   TYR   425     -39.367  23.875 -10.762  1.00 98.30           O  
+ATOM   6397  CB  TYR   425     -38.001  26.695 -10.481  1.00 98.30           C  
+ATOM   6398  CG  TYR   425     -38.441  27.261  -9.138  1.00 98.30           C  
+ATOM   6399  CD1 TYR   425     -39.683  26.893  -8.576  1.00 98.30           C  
+ATOM   6400  CD2 TYR   425     -37.620  28.186  -8.459  1.00 98.30           C  
+ATOM   6401  CE1 TYR   425     -40.072  27.400  -7.323  1.00 98.30           C  
+ATOM   6402  CE2 TYR   425     -38.027  28.720  -7.219  1.00 98.30           C  
+ATOM   6403  OH  TYR   425     -39.619  28.783  -5.417  1.00 98.30           O  
+ATOM   6404  CZ  TYR   425     -39.243  28.308  -6.639  1.00 98.30           C  
+ATOM   6414  N   ILE   426     -38.350  23.815  -8.738  1.00 98.90           N  
+ATOM   6415  CA  ILE   426     -39.390  23.058  -8.055  1.00 98.90           C  
+ATOM   6416  C   ILE   426     -39.373  23.369  -6.552  1.00 98.90           C  
+ATOM   6417  O   ILE   426     -38.309  23.380  -5.938  1.00 98.90           O  
+ATOM   6418  CB  ILE   426     -39.337  21.522  -8.323  1.00 98.90           C  
+ATOM   6419  CG1 ILE   426     -40.510  20.775  -7.643  1.00 98.90           C  
+ATOM   6420  CG2 ILE   426     -37.987  20.861  -7.973  1.00 98.90           C  
+ATOM   6421  CD1 ILE   426     -40.746  19.365  -8.191  1.00 98.90           C  
+ATOM   6433  N   VAL   427     -40.572  23.601  -6.004  1.00 98.94           N  
+ATOM   6434  CA  VAL   427     -40.840  23.764  -4.580  1.00 98.94           C  
+ATOM   6435  C   VAL   427     -42.067  22.906  -4.216  1.00 98.94           C  
+ATOM   6436  O   VAL   427     -42.910  22.647  -5.077  1.00 98.94           O  
+ATOM   6437  CB  VAL   427     -41.094  25.261  -4.220  1.00 98.94           C  
+ATOM   6438  CG1 VAL   427     -42.400  25.841  -4.798  1.00 98.94           C  
+ATOM   6439  CG2 VAL   427     -41.029  25.543  -2.707  1.00 98.94           C  
+ATOM   6449  N   ASP   428     -42.134  22.486  -2.947  1.00 98.94           N  
+ATOM   6450  CA  ASP   428     -43.220  21.692  -2.389  1.00 98.94           C  
+ATOM   6451  C   ASP   428     -43.421  22.134  -0.936  1.00 98.94           C  
+ATOM   6452  O   ASP   428     -42.632  21.761  -0.068  1.00 98.94           O  
+ATOM   6453  CB  ASP   428     -42.951  20.178  -2.540  1.00 98.94           C  
+ATOM   6454  CG  ASP   428     -44.045  19.261  -1.994  1.00 98.94           C  
+ATOM   6455  OD1 ASP   428     -45.222  19.680  -1.984  1.00 98.94           O  
+ATOM   6456  OD2 ASP   428     -43.694  18.106  -1.670  1.00 98.94           O  
+ATOM   6461  N   ASN   429     -44.479  22.928  -0.722  1.00 98.95           N  
+ATOM   6462  CA  ASN   429     -44.912  23.416   0.585  1.00 98.95           C  
+ATOM   6463  C   ASN   429     -45.918  22.418   1.174  1.00 98.95           C  
+ATOM   6464  O   ASN   429     -46.813  21.970   0.459  1.00 98.95           O  
+ATOM   6465  CB  ASN   429     -45.568  24.810   0.450  1.00 98.95           C  
+ATOM   6466  CG  ASN   429     -44.652  25.844  -0.213  1.00 98.95           C  
+ATOM   6467  ND2 ASN   429     -44.877  26.126  -1.498  1.00 98.95           N  
+ATOM   6468  OD1 ASN   429     -43.753  26.380   0.427  1.00 98.95           O  
+ATOM   6475  N   MET   430     -45.749  22.099   2.462  1.00 98.90           N  
+ATOM   6476  CA  MET   430     -46.559  21.144   3.213  1.00 98.90           C  
+ATOM   6477  C   MET   430     -46.920  21.730   4.581  1.00 98.90           C  
+ATOM   6478  O   MET   430     -46.140  22.487   5.161  1.00 98.90           O  
+ATOM   6479  CB  MET   430     -45.757  19.839   3.397  1.00 98.90           C  
+ATOM   6480  CG  MET   430     -45.730  18.951   2.148  1.00 98.90           C  
+ATOM   6481  SD  MET   430     -44.453  17.668   2.154  1.00 98.90           S  
+ATOM   6482  CE  MET   430     -43.025  18.690   1.704  1.00 98.90           C  
+ATOM   6492  N   LEU   431     -48.086  21.307   5.082  1.00 98.87           N  
+ATOM   6493  CA  LEU   431     -48.601  21.595   6.412  1.00 98.87           C  
+ATOM   6494  C   LEU   431     -49.460  20.398   6.835  1.00 98.87           C  
+ATOM   6495  O   LEU   431     -50.364  20.011   6.099  1.00 98.87           O  
+ATOM   6496  CB  LEU   431     -49.372  22.936   6.401  1.00 98.87           C  
+ATOM   6497  CG  LEU   431     -49.979  23.364   7.758  1.00 98.87           C  
+ATOM   6498  CD1 LEU   431     -48.896  23.560   8.842  1.00 98.87           C  
+ATOM   6499  CD2 LEU   431     -50.875  24.609   7.588  1.00 98.87           C  
+ATOM   6511  N   GLN   432     -49.151  19.832   8.006  1.00 98.83           N  
+ATOM   6512  CA  GLN   432     -49.760  18.621   8.543  1.00 98.83           C  
+ATOM   6513  C   GLN   432     -50.308  18.882   9.948  1.00 98.83           C  
+ATOM   6514  O   GLN   432     -49.619  19.516  10.743  1.00 98.83           O  
+ATOM   6515  CB  GLN   432     -48.699  17.504   8.509  1.00 98.83           C  
+ATOM   6516  CG  GLN   432     -49.104  16.188   9.201  1.00 98.83           C  
+ATOM   6517  CD  GLN   432     -48.155  15.059   8.810  1.00 98.83           C  
+ATOM   6518  NE2 GLN   432     -47.402  14.513   9.767  1.00 98.83           N  
+ATOM   6519  OE1 GLN   432     -48.117  14.673   7.646  1.00 98.83           O  
+ATOM   6528  N   ALA   433     -51.511  18.354  10.224  1.00 98.72           N  
+ATOM   6529  CA  ALA   433     -52.185  18.424  11.518  1.00 98.72           C  
+ATOM   6530  C   ALA   433     -52.493  17.006  12.011  1.00 98.72           C  
+ATOM   6531  O   ALA   433     -53.266  16.298  11.365  1.00 98.72           O  
+ATOM   6532  CB  ALA   433     -53.479  19.236  11.367  1.00 98.72           C  
+ATOM   6538  N   GLU   434     -51.902  16.635  13.157  1.00 98.39           N  
+ATOM   6539  CA  GLU   434     -52.104  15.351  13.824  1.00 98.39           C  
+ATOM   6540  C   GLU   434     -52.997  15.549  15.057  1.00 98.39           C  
+ATOM   6541  O   GLU   434     -52.540  16.095  16.059  1.00 98.39           O  
+ATOM   6542  CB  GLU   434     -50.738  14.733  14.183  1.00 98.39           C  
+ATOM   6543  CG  GLU   434     -49.934  14.328  12.931  1.00 98.39           C  
+ATOM   6544  CD  GLU   434     -48.592  13.675  13.262  1.00 98.39           C  
+ATOM   6545  OE1 GLU   434     -47.585  14.116  12.666  1.00 98.39           O  
+ATOM   6546  OE2 GLU   434     -48.596  12.733  14.084  1.00 98.39           O  
+ATOM   6553  N   PHE   435     -54.263  15.119  14.950  1.00 98.36           N  
+ATOM   6554  CA  PHE   435     -55.302  15.312  15.965  1.00 98.36           C  
+ATOM   6555  C   PHE   435     -56.267  14.118  15.972  1.00 98.36           C  
+ATOM   6556  O   PHE   435     -56.294  13.349  15.014  1.00 98.36           O  
+ATOM   6557  CB  PHE   435     -56.032  16.655  15.709  1.00 98.36           C  
+ATOM   6558  CG  PHE   435     -56.801  16.763  14.399  1.00 98.36           C  
+ATOM   6559  CD1 PHE   435     -56.126  17.147  13.223  1.00 98.36           C  
+ATOM   6560  CD2 PHE   435     -58.142  16.327  14.303  1.00 98.36           C  
+ATOM   6561  CE1 PHE   435     -56.791  17.150  12.005  1.00 98.36           C  
+ATOM   6562  CE2 PHE   435     -58.789  16.335  13.074  1.00 98.36           C  
+ATOM   6563  CZ  PHE   435     -58.117  16.749  11.930  1.00 98.36           C  
+ATOM   6573  N   ALA   436     -57.063  14.003  17.047  1.00 98.29           N  
+ATOM   6574  CA  ALA   436     -58.080  12.965  17.200  1.00 98.29           C  
+ATOM   6575  C   ALA   436     -59.487  13.573  17.252  1.00 98.29           C  
+ATOM   6576  O   ALA   436     -59.664  14.671  17.782  1.00 98.29           O  
+ATOM   6577  CB  ALA   436     -57.789  12.168  18.481  1.00 98.29           C  
+ATOM   6583  N   THR   437     -60.463  12.812  16.733  1.00 97.91           N  
+ATOM   6584  CA  THR   437     -61.894  13.071  16.867  1.00 97.91           C  
+ATOM   6585  C   THR   437     -62.553  11.740  17.283  1.00 97.91           C  
+ATOM   6586  O   THR   437     -62.742  10.840  16.464  1.00 97.91           O  
+ATOM   6587  CB  THR   437     -62.540  13.693  15.585  1.00 97.91           C  
+ATOM   6588  CG2 THR   437     -61.765  14.893  15.021  1.00 97.91           C  
+ATOM   6589  OG1 THR   437     -62.814  12.800  14.522  1.00 97.91           O  
+ATOM   6597  N   GLY   438     -62.815  11.607  18.596  1.00 97.52           N  
+ATOM   6598  CA  GLY   438     -63.273  10.360  19.213  1.00 97.52           C  
+ATOM   6599  C   GLY   438     -62.167   9.296  19.131  1.00 97.52           C  
+ATOM   6600  O   GLY   438     -61.014   9.569  19.468  1.00 97.52           O  
+ATOM   6604  N   ALA   439     -62.539   8.084  18.684  1.00 97.52           N  
+ATOM   6605  CA  ALA   439     -61.632   6.954  18.458  1.00 97.52           C  
+ATOM   6606  C   ALA   439     -60.740   7.091  17.206  1.00 97.52           C  
+ATOM   6607  O   ALA   439     -59.718   6.407  17.135  1.00 97.52           O  
+ATOM   6608  CB  ALA   439     -62.467   5.667  18.374  1.00 97.52           C  
+ATOM   6614  N   ALA   440     -61.130   7.950  16.247  1.00 98.54           N  
+ATOM   6615  CA  ALA   440     -60.385   8.201  15.015  1.00 98.54           C  
+ATOM   6616  C   ALA   440     -59.215   9.165  15.250  1.00 98.54           C  
+ATOM   6617  O   ALA   440     -59.403  10.194  15.897  1.00 98.54           O  
+ATOM   6618  CB  ALA   440     -61.341   8.776  13.959  1.00 98.54           C  
+ATOM   6624  N   ARG   441     -58.048   8.819  14.688  1.00 98.69           N  
+ATOM   6625  CA  ARG   441     -56.835   9.634  14.680  1.00 98.69           C  
+ATOM   6626  C   ARG   441     -56.563  10.061  13.235  1.00 98.69           C  
+ATOM   6627  O   ARG   441     -56.404   9.203  12.370  1.00 98.69           O  
+ATOM   6628  CB  ARG   441     -55.643   8.822  15.222  1.00 98.69           C  
+ATOM   6629  CG  ARG   441     -55.814   8.309  16.663  1.00 98.69           C  
+ATOM   6630  CD  ARG   441     -54.677   7.366  17.085  1.00 98.69           C  
+ATOM   6631  NE  ARG   441     -54.758   6.078  16.378  1.00 98.69           N  
+ATOM   6632  NH1 ARG   441     -52.494   5.494  16.555  1.00 98.69           N  
+ATOM   6633  NH2 ARG   441     -53.989   4.085  15.492  1.00 98.69           N  
+ATOM   6634  CZ  ARG   441     -53.744   5.227  16.148  1.00 98.69           C  
+ATOM   6648  N   HIS   442     -56.513  11.377  13.011  1.00 98.67           N  
+ATOM   6649  CA  HIS   442     -56.336  12.012  11.709  1.00 98.67           C  
+ATOM   6650  C   HIS   442     -54.898  12.514  11.565  1.00 98.67           C  
+ATOM   6651  O   HIS   442     -54.338  13.033  12.530  1.00 98.67           O  
+ATOM   6652  CB  HIS   442     -57.317  13.196  11.615  1.00 98.67           C  
+ATOM   6653  CG  HIS   442     -58.765  12.787  11.711  1.00 98.67           C  
+ATOM   6654  CD2 HIS   442     -59.556  12.466  12.793  1.00 98.67           C  
+ATOM   6655  ND1 HIS   442     -59.581  12.658  10.602  1.00 98.67           N  
+ATOM   6656  CE1 HIS   442     -60.776  12.252  11.037  1.00 98.67           C  
+ATOM   6657  NE2 HIS   442     -60.832  12.109  12.355  1.00 98.67           N  
+ATOM   6665  N   THR   443     -54.357  12.396  10.345  1.00 98.74           N  
+ATOM   6666  CA  THR   443     -53.101  13.014   9.930  1.00 98.74           C  
+ATOM   6667  C   THR   443     -53.411  13.776   8.633  1.00 98.74           C  
+ATOM   6668  O   THR   443     -53.230  13.253   7.531  1.00 98.74           O  
+ATOM   6669  CB  THR   443     -51.967  11.976   9.710  1.00 98.74           C  
+ATOM   6670  CG2 THR   443     -50.624  12.578   9.260  1.00 98.74           C  
+ATOM   6671  OG1 THR   443     -51.730  11.272  10.914  1.00 98.74           O  
+ATOM   6679  N   LEU   444     -53.962  14.985   8.821  1.00 98.83           N  
+ATOM   6680  CA  LEU   444     -54.490  15.850   7.774  1.00 98.83           C  
+ATOM   6681  C   LEU   444     -53.362  16.688   7.154  1.00 98.83           C  
+ATOM   6682  O   LEU   444     -53.035  17.755   7.672  1.00 98.83           O  
+ATOM   6683  CB  LEU   444     -55.616  16.717   8.382  1.00 98.83           C  
+ATOM   6684  CG  LEU   444     -56.372  17.624   7.383  1.00 98.83           C  
+ATOM   6685  CD1 LEU   444     -57.117  16.818   6.303  1.00 98.83           C  
+ATOM   6686  CD2 LEU   444     -57.322  18.581   8.125  1.00 98.83           C  
+ATOM   6698  N   LEU   445     -52.803  16.178   6.050  1.00 98.88           N  
+ATOM   6699  CA  LEU   445     -51.821  16.853   5.209  1.00 98.88           C  
+ATOM   6700  C   LEU   445     -52.533  17.734   4.169  1.00 98.88           C  
+ATOM   6701  O   LEU   445     -53.441  17.264   3.490  1.00 98.88           O  
+ATOM   6702  CB  LEU   445     -50.931  15.764   4.564  1.00 98.88           C  
+ATOM   6703  CG  LEU   445     -49.945  16.216   3.460  1.00 98.88           C  
+ATOM   6704  CD1 LEU   445     -48.974  17.321   3.926  1.00 98.88           C  
+ATOM   6705  CD2 LEU   445     -49.204  14.994   2.880  1.00 98.88           C  
+ATOM   6717  N   THR   446     -52.065  18.979   4.028  1.00 98.90           N  
+ATOM   6718  CA  THR   446     -52.433  19.904   2.959  1.00 98.90           C  
+ATOM   6719  C   THR   446     -51.144  20.545   2.416  1.00 98.90           C  
+ATOM   6720  O   THR   446     -50.208  20.756   3.188  1.00 98.90           O  
+ATOM   6721  CB  THR   446     -53.417  21.000   3.463  1.00 98.90           C  
+ATOM   6722  CG2 THR   446     -52.889  21.924   4.576  1.00 98.90           C  
+ATOM   6723  OG1 THR   446     -53.822  21.835   2.394  1.00 98.90           O  
+ATOM   6731  N   GLY   447     -51.091  20.825   1.107  1.00 98.89           N  
+ATOM   6732  CA  GLY   447     -49.879  21.373   0.516  1.00 98.89           C  
+ATOM   6733  C   GLY   447     -50.155  22.064  -0.816  1.00 98.89           C  
+ATOM   6734  O   GLY   447     -51.250  21.999  -1.376  1.00 98.89           O  
+ATOM   6738  N   LEU   448     -49.095  22.720  -1.305  1.00 98.94           N  
+ATOM   6739  CA  LEU   448     -49.031  23.467  -2.550  1.00 98.94           C  
+ATOM   6740  C   LEU   448     -47.616  23.296  -3.112  1.00 98.94           C  
+ATOM   6741  O   LEU   448     -46.675  23.835  -2.529  1.00 98.94           O  
+ATOM   6742  CB  LEU   448     -49.411  24.948  -2.285  1.00 98.94           C  
+ATOM   6743  CG  LEU   448     -49.122  25.963  -3.423  1.00 98.94           C  
+ATOM   6744  CD1 LEU   448     -49.828  25.599  -4.747  1.00 98.94           C  
+ATOM   6745  CD2 LEU   448     -49.421  27.407  -2.966  1.00 98.94           C  
+ATOM   6757  N   ASP   449     -47.496  22.582  -4.241  1.00 98.85           N  
+ATOM   6758  CA  ASP   449     -46.249  22.483  -5.002  1.00 98.85           C  
+ATOM   6759  C   ASP   449     -46.338  23.360  -6.258  1.00 98.85           C  
+ATOM   6760  O   ASP   449     -47.433  23.689  -6.722  1.00 98.85           O  
+ATOM   6761  CB  ASP   449     -45.826  21.027  -5.339  1.00 98.85           C  
+ATOM   6762  CG  ASP   449     -46.903  20.118  -5.932  1.00 98.85           C  
+ATOM   6763  OD1 ASP   449     -47.565  20.559  -6.896  1.00 98.85           O  
+ATOM   6764  OD2 ASP   449     -46.979  18.949  -5.493  1.00 98.85           O  
+ATOM   6769  N   TYR   450     -45.160  23.707  -6.786  1.00 98.92           N  
+ATOM   6770  CA  TYR   450     -45.016  24.453  -8.023  1.00 98.92           C  
+ATOM   6771  C   TYR   450     -43.749  23.985  -8.740  1.00 98.92           C  
+ATOM   6772  O   TYR   450     -42.659  24.118  -8.188  1.00 98.92           O  
+ATOM   6773  CB  TYR   450     -45.050  25.969  -7.747  1.00 98.92           C  
+ATOM   6774  CG  TYR   450     -44.769  26.849  -8.951  1.00 98.92           C  
+ATOM   6775  CD1 TYR   450     -43.547  27.543  -9.061  1.00 98.92           C  
+ATOM   6776  CD2 TYR   450     -45.740  26.978  -9.964  1.00 98.92           C  
+ATOM   6777  CE1 TYR   450     -43.309  28.385 -10.164  1.00 98.92           C  
+ATOM   6778  CE2 TYR   450     -45.508  27.826 -11.062  1.00 98.92           C  
+ATOM   6779  OH  TYR   450     -44.084  29.396 -12.194  1.00 98.92           O  
+ATOM   6780  CZ  TYR   450     -44.297  28.541 -11.155  1.00 98.92           C  
+ATOM   6790  N   GLN   451     -43.938  23.471  -9.962  1.00 98.88           N  
+ATOM   6791  CA  GLN   451     -42.889  23.094 -10.901  1.00 98.88           C  
+ATOM   6792  C   GLN   451     -42.853  24.136 -12.026  1.00 98.88           C  
+ATOM   6793  O   GLN   451     -43.900  24.647 -12.427  1.00 98.88           O  
+ATOM   6794  CB  GLN   451     -43.204  21.712 -11.512  1.00 98.88           C  
+ATOM   6795  CG  GLN   451     -43.401  20.587 -10.478  1.00 98.88           C  
+ATOM   6796  CD  GLN   451     -43.516  19.187 -11.096  1.00 98.88           C  
+ATOM   6797  NE2 GLN   451     -43.771  18.186 -10.252  1.00 98.88           N  
+ATOM   6798  OE1 GLN   451     -43.380  18.999 -12.304  1.00 98.88           O  
+ATOM   6807  N   ARG   452     -41.650  24.378 -12.557  1.00 98.84           N  
+ATOM   6808  CA  ARG   452     -41.429  25.199 -13.741  1.00 98.84           C  
+ATOM   6809  C   ARG   452     -40.163  24.697 -14.442  1.00 98.84           C  
+ATOM   6810  O   ARG   452     -39.189  24.378 -13.767  1.00 98.84           O  
+ATOM   6811  CB  ARG   452     -41.343  26.690 -13.353  1.00 98.84           C  
+ATOM   6812  CG  ARG   452     -41.586  27.640 -14.534  1.00 98.84           C  
+ATOM   6813  CD  ARG   452     -41.386  29.112 -14.151  1.00 98.84           C  
+ATOM   6814  NE  ARG   452     -42.054  30.005 -15.106  1.00 98.84           N  
+ATOM   6815  NH1 ARG   452     -40.793  31.928 -14.657  1.00 98.84           N  
+ATOM   6816  NH2 ARG   452     -42.539  31.990 -16.176  1.00 98.84           N  
+ATOM   6817  CZ  ARG   452     -41.785  31.305 -15.308  1.00 98.84           C  
+ATOM   6831  N   ARG   453     -40.202  24.626 -15.778  1.00 98.78           N  
+ATOM   6832  CA  ARG   453     -39.133  24.101 -16.619  1.00 98.78           C  
+ATOM   6833  C   ARG   453     -39.045  24.933 -17.904  1.00 98.78           C  
+ATOM   6834  O   ARG   453     -40.068  25.381 -18.422  1.00 98.78           O  
+ATOM   6835  CB  ARG   453     -39.407  22.607 -16.906  1.00 98.78           C  
+ATOM   6836  CG  ARG   453     -38.254  21.839 -17.588  1.00 98.78           C  
+ATOM   6837  CD  ARG   453     -38.595  20.363 -17.859  1.00 98.78           C  
+ATOM   6838  NE  ARG   453     -39.560  20.222 -18.960  1.00 98.78           N  
+ATOM   6839  NH1 ARG   453     -40.443  18.142 -18.333  1.00 98.78           N  
+ATOM   6840  NH2 ARG   453     -41.221  19.224 -20.221  1.00 98.78           N  
+ATOM   6841  CZ  ARG   453     -40.402  19.194 -19.162  1.00 98.78           C  
+ATOM   6855  N   ARG   454     -37.811  25.086 -18.399  1.00 98.84           N  
+ATOM   6856  CA  ARG   454     -37.468  25.703 -19.672  1.00 98.84           C  
+ATOM   6857  C   ARG   454     -36.335  24.870 -20.276  1.00 98.84           C  
+ATOM   6858  O   ARG   454     -35.303  24.720 -19.626  1.00 98.84           O  
+ATOM   6859  CB  ARG   454     -37.055  27.171 -19.437  1.00 98.84           C  
+ATOM   6860  CG  ARG   454     -36.579  27.911 -20.701  1.00 98.84           C  
+ATOM   6861  CD  ARG   454     -36.218  29.372 -20.408  1.00 98.84           C  
+ATOM   6862  NE  ARG   454     -35.604  30.038 -21.563  1.00 98.84           N  
+ATOM   6863  NH1 ARG   454     -33.382  29.522 -21.027  1.00 98.84           N  
+ATOM   6864  NH2 ARG   454     -33.876  30.765 -22.917  1.00 98.84           N  
+ATOM   6865  CZ  ARG   454     -34.288  30.100 -21.830  1.00 98.84           C  
+ATOM   6879  N   THR   455     -36.543  24.351 -21.493  1.00 98.84           N  
+ATOM   6880  CA  THR   455     -35.594  23.468 -22.164  1.00 98.84           C  
+ATOM   6881  C   THR   455     -35.336  23.970 -23.595  1.00 98.84           C  
+ATOM   6882  O   THR   455     -36.115  23.689 -24.507  1.00 98.84           O  
+ATOM   6883  CB  THR   455     -36.079  21.990 -22.195  1.00 98.84           C  
+ATOM   6884  CG2 THR   455     -34.948  20.995 -22.483  1.00 98.84           C  
+ATOM   6885  OG1 THR   455     -36.645  21.607 -20.958  1.00 98.84           O  
+ATOM   6893  N   VAL   456     -34.247  24.741 -23.749  1.00 98.89           N  
+ATOM   6894  CA  VAL   456     -33.750  25.234 -25.033  1.00 98.89           C  
+ATOM   6895  C   VAL   456     -32.901  24.125 -25.673  1.00 98.89           C  
+ATOM   6896  O   VAL   456     -32.002  23.620 -25.005  1.00 98.89           O  
+ATOM   6897  CB  VAL   456     -32.848  26.487 -24.841  1.00 98.89           C  
+ATOM   6898  CG1 VAL   456     -32.235  27.025 -26.152  1.00 98.89           C  
+ATOM   6899  CG2 VAL   456     -33.608  27.622 -24.138  1.00 98.89           C  
+ATOM   6909  N   VAL   457     -33.214  23.749 -26.923  1.00 98.75           N  
+ATOM   6910  CA  VAL   457     -32.579  22.626 -27.617  1.00 98.75           C  
+ATOM   6911  C   VAL   457     -32.329  22.965 -29.094  1.00 98.75           C  
+ATOM   6912  O   VAL   457     -33.244  23.413 -29.785  1.00 98.75           O  
+ATOM   6913  CB  VAL   457     -33.439  21.330 -27.526  1.00 98.75           C  
+ATOM   6914  CG1 VAL   457     -33.672  20.911 -26.073  1.00 98.75           C  
+ATOM   6915  CG2 VAL   457     -34.800  21.386 -28.240  1.00 98.75           C  
+ATOM   6925  N   ASP   458     -31.085  22.734 -29.543  1.00 98.77           N  
+ATOM   6926  CA  ASP   458     -30.642  22.895 -30.929  1.00 98.77           C  
+ATOM   6927  C   ASP   458     -30.307  21.513 -31.500  1.00 98.77           C  
+ATOM   6928  O   ASP   458     -29.156  21.083 -31.410  1.00 98.77           O  
+ATOM   6929  CB  ASP   458     -29.435  23.861 -31.092  1.00 98.77           C  
+ATOM   6930  CG  ASP   458     -29.650  25.317 -30.665  1.00 98.77           C  
+ATOM   6931  OD1 ASP   458     -30.761  25.660 -30.207  1.00 98.77           O  
+ATOM   6932  OD2 ASP   458     -28.687  26.091 -30.848  1.00 98.77           O  
+ATOM   6937  N   TRP   459     -31.319  20.840 -32.074  1.00 98.68           N  
+ATOM   6938  CA  TRP   459     -31.159  19.524 -32.693  1.00 98.68           C  
+ATOM   6939  C   TRP   459     -30.648  19.630 -34.135  1.00 98.68           C  
+ATOM   6940  O   TRP   459     -31.180  20.406 -34.930  1.00 98.68           O  
+ATOM   6941  CB  TRP   459     -32.474  18.727 -32.636  1.00 98.68           C  
+ATOM   6942  CG  TRP   459     -33.021  18.455 -31.267  1.00 98.68           C  
+ATOM   6943  CD1 TRP   459     -32.292  18.074 -30.192  1.00 98.68           C  
+ATOM   6944  CD2 TRP   459     -34.412  18.461 -30.823  1.00 98.68           C  
+ATOM   6945  CE2 TRP   459     -34.445  18.074 -29.448  1.00 98.68           C  
+ATOM   6946  CE3 TRP   459     -35.653  18.752 -31.438  1.00 98.68           C  
+ATOM   6947  NE1 TRP   459     -33.124  17.868 -29.114  1.00 98.68           N  
+ATOM   6948  CH2 TRP   459     -36.862  18.265 -29.368  1.00 98.68           C  
+ATOM   6949  CZ2 TRP   459     -35.645  17.967 -28.729  1.00 98.68           C  
+ATOM   6950  CZ3 TRP   459     -36.863  18.660 -30.720  1.00 98.68           C  
+ATOM   6961  N   ARG   460     -29.634  18.807 -34.426  1.00 98.43           N  
+ATOM   6962  CA  ARG   460     -29.047  18.598 -35.745  1.00 98.43           C  
+ATOM   6963  C   ARG   460     -29.217  17.127 -36.135  1.00 98.43           C  
+ATOM   6964  O   ARG   460     -29.394  16.274 -35.265  1.00 98.43           O  
+ATOM   6965  CB  ARG   460     -27.549  18.972 -35.712  1.00 98.43           C  
+ATOM   6966  CG  ARG   460     -27.256  20.417 -35.269  1.00 98.43           C  
+ATOM   6967  CD  ARG   460     -27.723  21.469 -36.286  1.00 98.43           C  
+ATOM   6968  NE  ARG   460     -27.582  22.838 -35.773  1.00 98.43           N  
+ATOM   6969  NH1 ARG   460     -29.638  22.924 -34.658  1.00 98.43           N  
+ATOM   6970  NH2 ARG   460     -28.232  24.751 -34.640  1.00 98.43           N  
+ATOM   6971  CZ  ARG   460     -28.485  23.495 -35.026  1.00 98.43           C  
+ATOM   6985  N   SER   461     -29.153  16.853 -37.444  1.00 98.44           N  
+ATOM   6986  CA  SER   461     -29.324  15.513 -37.997  1.00 98.44           C  
+ATOM   6987  C   SER   461     -28.827  15.440 -39.438  1.00 98.44           C  
+ATOM   6988  O   SER   461     -28.675  16.475 -40.082  1.00 98.44           O  
+ATOM   6989  CB  SER   461     -30.796  15.081 -37.879  1.00 98.44           C  
+ATOM   6990  OG  SER   461     -31.665  15.874 -38.665  1.00 98.44           O  
+ATOM   6996  N   GLY   462     -28.610  14.208 -39.915  1.00 98.51           N  
+ATOM   6997  CA  GLY   462     -28.186  13.951 -41.283  1.00 98.51           C  
+ATOM   6998  C   GLY   462     -28.141  12.445 -41.532  1.00 98.51           C  
+ATOM   6999  O   GLY   462     -28.414  11.641 -40.641  1.00 98.51           O  
+ATOM   7003  N   SER   463     -27.774  12.079 -42.767  1.00 98.42           N  
+ATOM   7004  CA  SER   463     -27.468  10.709 -43.172  1.00 98.42           C  
+ATOM   7005  C   SER   463     -25.951  10.482 -43.058  1.00 98.42           C  
+ATOM   7006  O   SER   463     -25.179  11.346 -43.474  1.00 98.42           O  
+ATOM   7007  CB  SER   463     -27.981  10.488 -44.608  1.00 98.42           C  
+ATOM   7008  OG  SER   463     -27.756   9.160 -45.040  1.00 98.42           O  
+ATOM   7014  N   ALA   464     -25.566   9.317 -42.520  1.00 98.52           N  
+ATOM   7015  CA  ALA   464     -24.182   8.856 -42.420  1.00 98.52           C  
+ATOM   7016  C   ALA   464     -23.950   7.681 -43.384  1.00 98.52           C  
+ATOM   7017  O   ALA   464     -24.910   7.073 -43.863  1.00 98.52           O  
+ATOM   7018  CB  ALA   464     -23.915   8.440 -40.963  1.00 98.52           C  
+ATOM   7024  N   SER   465     -22.668   7.371 -43.643  1.00 98.04           N  
+ATOM   7025  CA  SER   465     -22.229   6.240 -44.471  1.00 98.04           C  
+ATOM   7026  C   SER   465     -22.657   4.874 -43.898  1.00 98.04           C  
+ATOM   7027  O   SER   465     -22.828   4.753 -42.687  1.00 98.04           O  
+ATOM   7028  CB  SER   465     -20.699   6.337 -44.644  1.00 98.04           C  
+ATOM   7029  OG  SER   465     -20.001   5.997 -43.461  1.00 98.04           O  
+ATOM   7035  N   ALA   466     -22.803   3.865 -44.771  1.00 98.46           N  
+ATOM   7036  CA  ALA   466     -23.137   2.498 -44.368  1.00 98.46           C  
+ATOM   7037  C   ALA   466     -21.917   1.774 -43.769  1.00 98.46           C  
+ATOM   7038  O   ALA   466     -20.826   1.862 -44.335  1.00 98.46           O  
+ATOM   7039  CB  ALA   466     -23.689   1.740 -45.583  1.00 98.46           C  
+ATOM   7045  N   LEU   467     -22.133   1.067 -42.647  1.00 98.64           N  
+ATOM   7046  CA  LEU   467     -21.096   0.357 -41.893  1.00 98.64           C  
+ATOM   7047  C   LEU   467     -21.407  -1.145 -41.883  1.00 98.64           C  
+ATOM   7048  O   LEU   467     -22.541  -1.516 -41.580  1.00 98.64           O  
+ATOM   7049  CB  LEU   467     -21.068   0.919 -40.452  1.00 98.64           C  
+ATOM   7050  CG  LEU   467     -19.928   0.395 -39.546  1.00 98.64           C  
+ATOM   7051  CD1 LEU   467     -18.546   0.867 -40.041  1.00 98.64           C  
+ATOM   7052  CD2 LEU   467     -20.168   0.764 -38.066  1.00 98.64           C  
+ATOM   7064  N   ASP   468     -20.381  -1.973 -42.151  1.00 98.60           N  
+ATOM   7065  CA  ASP   468     -20.435  -3.435 -42.050  1.00 98.60           C  
+ATOM   7066  C   ASP   468     -20.642  -3.848 -40.581  1.00 98.60           C  
+ATOM   7067  O   ASP   468     -19.861  -3.452 -39.717  1.00 98.60           O  
+ATOM   7068  CB  ASP   468     -19.196  -4.088 -42.710  1.00 98.60           C  
+ATOM   7069  CG  ASP   468     -19.255  -5.614 -42.896  1.00 98.60           C  
+ATOM   7070  OD1 ASP   468     -19.610  -6.324 -41.929  1.00 98.60           O  
+ATOM   7071  OD2 ASP   468     -18.833  -6.063 -43.983  1.00 98.60           O  
+ATOM   7076  N   ALA   469     -21.711  -4.621 -40.342  1.00 98.55           N  
+ATOM   7077  CA  ALA   469     -22.180  -5.026 -39.018  1.00 98.55           C  
+ATOM   7078  C   ALA   469     -21.321  -6.096 -38.319  1.00 98.55           C  
+ATOM   7079  O   ALA   469     -21.549  -6.351 -37.136  1.00 98.55           O  
+ATOM   7080  CB  ALA   469     -23.622  -5.515 -39.162  1.00 98.55           C  
+ATOM   7086  N   PHE   470     -20.383  -6.712 -39.056  1.00 98.14           N  
+ATOM   7087  CA  PHE   470     -19.556  -7.829 -38.595  1.00 98.14           C  
+ATOM   7088  C   PHE   470     -18.061  -7.476 -38.700  1.00 98.14           C  
+ATOM   7089  O   PHE   470     -17.277  -7.998 -37.908  1.00 98.14           O  
+ATOM   7090  CB  PHE   470     -19.866  -9.079 -39.452  1.00 98.14           C  
+ATOM   7091  CG  PHE   470     -21.345  -9.375 -39.650  1.00 98.14           C  
+ATOM   7092  CD1 PHE   470     -22.108  -9.991 -38.636  1.00 98.14           C  
+ATOM   7093  CD2 PHE   470     -22.008  -8.859 -40.783  1.00 98.14           C  
+ATOM   7094  CE1 PHE   470     -23.480 -10.141 -38.802  1.00 98.14           C  
+ATOM   7095  CE2 PHE   470     -23.379  -9.018 -40.925  1.00 98.14           C  
+ATOM   7096  CZ  PHE   470     -24.110  -9.668 -39.943  1.00 98.14           C  
+ATOM   7106  N   ASN   471     -17.696  -6.609 -39.663  1.00 97.81           N  
+ATOM   7107  CA  ASN   471     -16.321  -6.195 -39.968  1.00 97.81           C  
+ATOM   7108  C   ASN   471     -16.244  -4.658 -40.156  1.00 97.81           C  
+ATOM   7109  O   ASN   471     -15.861  -4.217 -41.242  1.00 97.81           O  
+ATOM   7110  CB  ASN   471     -15.814  -6.949 -41.230  1.00 97.81           C  
+ATOM   7111  CG  ASN   471     -15.812  -8.475 -41.103  1.00 97.81           C  
+ATOM   7112  ND2 ASN   471     -16.708  -9.146 -41.832  1.00 97.81           N  
+ATOM   7113  OD1 ASN   471     -15.011  -9.041 -40.364  1.00 97.81           O  
+ATOM   7120  N   PRO   472     -16.652  -3.852 -39.142  1.00 98.09           N  
+ATOM   7121  CA  PRO   472     -16.754  -2.385 -39.283  1.00 98.09           C  
+ATOM   7122  C   PRO   472     -15.415  -1.669 -39.535  1.00 98.09           C  
+ATOM   7123  O   PRO   472     -14.481  -1.823 -38.748  1.00 98.09           O  
+ATOM   7124  CB  PRO   472     -17.379  -1.929 -37.955  1.00 98.09           C  
+ATOM   7125  CG  PRO   472     -16.996  -3.004 -36.953  1.00 98.09           C  
+ATOM   7126  CD  PRO   472     -17.042  -4.273 -37.793  1.00 98.09           C  
+ATOM   7134  N   VAL   473     -15.377  -0.880 -40.620  1.00 98.45           N  
+ATOM   7135  CA  VAL   473     -14.280   0.023 -40.954  1.00 98.45           C  
+ATOM   7136  C   VAL   473     -14.752   1.457 -40.657  1.00 98.45           C  
+ATOM   7137  O   VAL   473     -15.601   1.987 -41.375  1.00 98.45           O  
+ATOM   7138  CB  VAL   473     -13.873  -0.097 -42.452  1.00 98.45           C  
+ATOM   7139  CG1 VAL   473     -12.823   0.943 -42.901  1.00 98.45           C  
+ATOM   7140  CG2 VAL   473     -13.359  -1.513 -42.770  1.00 98.45           C  
+ATOM   7150  N   TYR   474     -14.203   2.034 -39.579  1.00 98.30           N  
+ATOM   7151  CA  TYR   474     -14.507   3.385 -39.105  1.00 98.30           C  
+ATOM   7152  C   TYR   474     -13.606   4.434 -39.787  1.00 98.30           C  
+ATOM   7153  O   TYR   474     -12.611   4.079 -40.421  1.00 98.30           O  
+ATOM   7154  CB  TYR   474     -14.311   3.429 -37.574  1.00 98.30           C  
+ATOM   7155  CG  TYR   474     -15.036   2.349 -36.786  1.00 98.30           C  
+ATOM   7156  CD1 TYR   474     -16.420   2.454 -36.536  1.00 98.30           C  
+ATOM   7157  CD2 TYR   474     -14.321   1.238 -36.291  1.00 98.30           C  
+ATOM   7158  CE1 TYR   474     -17.077   1.468 -35.772  1.00 98.30           C  
+ATOM   7159  CE2 TYR   474     -14.981   0.247 -35.540  1.00 98.30           C  
+ATOM   7160  OH  TYR   474     -16.985  -0.581 -34.516  1.00 98.30           O  
+ATOM   7161  CZ  TYR   474     -16.356   0.369 -35.267  1.00 98.30           C  
+ATOM   7171  N   GLY   475     -13.961   5.715 -39.603  1.00 97.44           N  
+ATOM   7172  CA  GLY   475     -13.202   6.872 -40.078  1.00 97.44           C  
+ATOM   7173  C   GLY   475     -13.936   7.623 -41.199  1.00 97.44           C  
+ATOM   7174  O   GLY   475     -13.489   8.707 -41.570  1.00 97.44           O  
+ATOM   7178  N   ASP   476     -15.055   7.083 -41.714  1.00 96.67           N  
+ATOM   7179  CA  ASP   476     -15.937   7.738 -42.680  1.00 96.67           C  
+ATOM   7180  C   ASP   476     -17.109   8.341 -41.883  1.00 96.67           C  
+ATOM   7181  O   ASP   476     -18.185   7.746 -41.816  1.00 96.67           O  
+ATOM   7182  CB  ASP   476     -16.378   6.743 -43.785  1.00 96.67           C  
+ATOM   7183  CG  ASP   476     -17.175   7.358 -44.946  1.00 96.67           C  
+ATOM   7184  OD1 ASP   476     -17.274   8.604 -45.020  1.00 96.67           O  
+ATOM   7185  OD2 ASP   476     -17.663   6.551 -45.766  1.00 96.67           O  
+ATOM   7190  N   ASP   477     -16.846   9.498 -41.254  1.00 97.18           N  
+ATOM   7191  CA  ASP   477     -17.780  10.196 -40.364  1.00 97.18           C  
+ATOM   7192  C   ASP   477     -18.576  11.306 -41.083  1.00 97.18           C  
+ATOM   7193  O   ASP   477     -19.243  12.080 -40.399  1.00 97.18           O  
+ATOM   7194  CB  ASP   477     -17.086  10.732 -39.080  1.00 97.18           C  
+ATOM   7195  CG  ASP   477     -15.918  11.713 -39.277  1.00 97.18           C  
+ATOM   7196  OD1 ASP   477     -15.626  12.087 -40.434  1.00 97.18           O  
+ATOM   7197  OD2 ASP   477     -15.355  12.112 -38.235  1.00 97.18           O  
+ATOM   7202  N   ALA   478     -18.487  11.388 -42.423  1.00 97.20           N  
+ATOM   7203  CA  ALA   478     -19.139  12.402 -43.255  1.00 97.20           C  
+ATOM   7204  C   ALA   478     -20.673  12.370 -43.128  1.00 97.20           C  
+ATOM   7205  O   ALA   478     -21.286  11.352 -43.455  1.00 97.20           O  
+ATOM   7206  CB  ALA   478     -18.699  12.203 -44.713  1.00 97.20           C  
+ATOM   7212  N   ILE   479     -21.246  13.482 -42.636  1.00 98.44           N  
+ATOM   7213  CA  ILE   479     -22.680  13.629 -42.393  1.00 98.44           C  
+ATOM   7214  C   ILE   479     -23.276  14.566 -43.456  1.00 98.44           C  
+ATOM   7215  O   ILE   479     -22.852  15.718 -43.567  1.00 98.44           O  
+ATOM   7216  CB  ILE   479     -22.976  14.235 -40.984  1.00 98.44           C  
+ATOM   7217  CG1 ILE   479     -22.331  13.431 -39.833  1.00 98.44           C  
+ATOM   7218  CG2 ILE   479     -24.483  14.432 -40.704  1.00 98.44           C  
+ATOM   7219  CD1 ILE   479     -22.623  11.923 -39.847  1.00 98.44           C  
+ATOM   7231  N   SER   480     -24.274  14.051 -44.189  1.00 98.38           N  
+ATOM   7232  CA  SER   480     -25.095  14.799 -45.138  1.00 98.38           C  
+ATOM   7233  C   SER   480     -26.298  15.377 -44.380  1.00 98.38           C  
+ATOM   7234  O   SER   480     -27.321  14.701 -44.263  1.00 98.38           O  
+ATOM   7235  CB  SER   480     -25.530  13.853 -46.275  1.00 98.38           C  
+ATOM   7236  OG  SER   480     -24.460  13.644 -47.172  1.00 98.38           O  
+ATOM   7242  N   TYR   481     -26.114  16.586 -43.821  1.00 98.38           N  
+ATOM   7243  CA  TYR   481     -27.056  17.241 -42.912  1.00 98.38           C  
+ATOM   7244  C   TYR   481     -28.434  17.538 -43.524  1.00 98.38           C  
+ATOM   7245  O   TYR   481     -28.527  18.044 -44.642  1.00 98.38           O  
+ATOM   7246  CB  TYR   481     -26.430  18.522 -42.323  1.00 98.38           C  
+ATOM   7247  CG  TYR   481     -25.395  18.268 -41.240  1.00 98.38           C  
+ATOM   7248  CD1 TYR   481     -25.805  18.109 -39.899  1.00 98.38           C  
+ATOM   7249  CD2 TYR   481     -24.025  18.186 -41.563  1.00 98.38           C  
+ATOM   7250  CE1 TYR   481     -24.857  17.851 -38.891  1.00 98.38           C  
+ATOM   7251  CE2 TYR   481     -23.075  17.941 -40.553  1.00 98.38           C  
+ATOM   7252  OH  TYR   481     -22.573  17.512 -38.240  1.00 98.38           O  
+ATOM   7253  CZ  TYR   481     -23.491  17.765 -39.218  1.00 98.38           C  
+ATOM   7263  N   PHE   482     -29.465  17.249 -42.718  1.00 98.26           N  
+ATOM   7264  CA  PHE   482     -30.860  17.635 -42.912  1.00 98.26           C  
+ATOM   7265  C   PHE   482     -31.105  19.007 -42.231  1.00 98.26           C  
+ATOM   7266  O   PHE   482     -30.250  19.444 -41.456  1.00 98.26           O  
+ATOM   7267  CB  PHE   482     -31.746  16.535 -42.278  1.00 98.26           C  
+ATOM   7268  CG  PHE   482     -31.521  15.107 -42.758  1.00 98.26           C  
+ATOM   7269  CD1 PHE   482     -31.327  14.809 -44.125  1.00 98.26           C  
+ATOM   7270  CD2 PHE   482     -31.666  14.039 -41.847  1.00 98.26           C  
+ATOM   7271  CE1 PHE   482     -31.215  13.489 -44.541  1.00 98.26           C  
+ATOM   7272  CE2 PHE   482     -31.561  12.726 -42.282  1.00 98.26           C  
+ATOM   7273  CZ  PHE   482     -31.330  12.452 -43.623  1.00 98.26           C  
+ATOM   7283  N   PRO   483     -32.265  19.661 -42.492  1.00 97.44           N  
+ATOM   7284  CA  PRO   483     -32.628  20.943 -41.847  1.00 97.44           C  
+ATOM   7285  C   PRO   483     -32.654  20.912 -40.307  1.00 97.44           C  
+ATOM   7286  O   PRO   483     -33.206  19.976 -39.726  1.00 97.44           O  
+ATOM   7287  CB  PRO   483     -34.018  21.266 -42.425  1.00 97.44           C  
+ATOM   7288  CG  PRO   483     -34.046  20.557 -43.766  1.00 97.44           C  
+ATOM   7289  CD  PRO   483     -33.278  19.276 -43.479  1.00 97.44           C  
+ATOM   7297  N   ASP   484     -32.052  21.946 -39.693  1.00 96.87           N  
+ATOM   7298  CA  ASP   484     -32.016  22.189 -38.244  1.00 96.87           C  
+ATOM   7299  C   ASP   484     -33.427  22.329 -37.648  1.00 96.87           C  
+ATOM   7300  O   ASP   484     -34.273  22.988 -38.256  1.00 96.87           O  
+ATOM   7301  CB  ASP   484     -31.203  23.453 -37.855  1.00 96.87           C  
+ATOM   7302  CG  ASP   484     -29.776  23.560 -38.407  1.00 96.87           C  
+ATOM   7303  OD1 ASP   484     -29.283  22.579 -39.006  1.00 96.87           O  
+ATOM   7304  OD2 ASP   484     -29.176  24.630 -38.168  1.00 96.87           O  
+ATOM   7309  N   ASP   485     -33.631  21.748 -36.455  1.00 97.45           N  
+ATOM   7310  CA  ASP   485     -34.890  21.822 -35.719  1.00 97.45           C  
+ATOM   7311  C   ASP   485     -34.575  22.362 -34.317  1.00 97.45           C  
+ATOM   7312  O   ASP   485     -34.158  21.610 -33.435  1.00 97.45           O  
+ATOM   7313  CB  ASP   485     -35.618  20.455 -35.694  1.00 97.45           C  
+ATOM   7314  CG  ASP   485     -37.084  20.543 -35.250  1.00 97.45           C  
+ATOM   7315  OD1 ASP   485     -37.725  21.580 -35.534  1.00 97.45           O  
+ATOM   7316  OD2 ASP   485     -37.565  19.529 -34.701  1.00 97.45           O  
+ATOM   7321  N   ASN   486     -34.748  23.681 -34.165  1.00 98.46           N  
+ATOM   7322  CA  ASN   486     -34.468  24.428 -32.941  1.00 98.46           C  
+ATOM   7323  C   ASN   486     -35.793  24.690 -32.211  1.00 98.46           C  
+ATOM   7324  O   ASN   486     -36.757  25.113 -32.850  1.00 98.46           O  
+ATOM   7325  CB  ASN   486     -33.760  25.753 -33.308  1.00 98.46           C  
+ATOM   7326  CG  ASN   486     -32.420  25.549 -34.030  1.00 98.46           C  
+ATOM   7327  ND2 ASN   486     -32.254  26.165 -35.202  1.00 98.46           N  
+ATOM   7328  OD1 ASN   486     -31.541  24.846 -33.541  1.00 98.46           O  
+ATOM   7335  N   HIS   487     -35.813  24.436 -30.895  1.00 98.45           N  
+ATOM   7336  CA  HIS   487     -36.996  24.555 -30.039  1.00 98.45           C  
+ATOM   7337  C   HIS   487     -36.644  25.203 -28.692  1.00 98.45           C  
+ATOM   7338  O   HIS   487     -35.528  25.038 -28.201  1.00 98.45           O  
+ATOM   7339  CB  HIS   487     -37.599  23.155 -29.792  1.00 98.45           C  
+ATOM   7340  CG  HIS   487     -38.436  22.581 -30.901  1.00 98.45           C  
+ATOM   7341  CD2 HIS   487     -38.108  21.839 -32.013  1.00 98.45           C  
+ATOM   7342  ND1 HIS   487     -39.815  22.638 -30.887  1.00 98.45           N  
+ATOM   7343  CE1 HIS   487     -40.256  21.937 -31.931  1.00 98.45           C  
+ATOM   7344  NE2 HIS   487     -39.274  21.423 -32.659  1.00 98.45           N  
+ATOM   7352  N   THR   488     -37.639  25.875 -28.097  1.00 98.65           N  
+ATOM   7353  CA  THR   488     -37.645  26.316 -26.706  1.00 98.65           C  
+ATOM   7354  C   THR   488     -38.959  25.817 -26.090  1.00 98.65           C  
+ATOM   7355  O   THR   488     -40.007  26.451 -26.230  1.00 98.65           O  
+ATOM   7356  CB  THR   488     -37.535  27.857 -26.555  1.00 98.65           C  
+ATOM   7357  CG2 THR   488     -37.696  28.391 -25.115  1.00 98.65           C  
+ATOM   7358  OG1 THR   488     -36.261  28.264 -27.009  1.00 98.65           O  
+ATOM   7366  N   ARG   489     -38.854  24.651 -25.444  1.00 98.14           N  
+ATOM   7367  CA  ARG   489     -39.923  23.986 -24.709  1.00 98.14           C  
+ATOM   7368  C   ARG   489     -40.059  24.599 -23.312  1.00 98.14           C  
+ATOM   7369  O   ARG   489     -39.056  24.993 -22.719  1.00 98.14           O  
+ATOM   7370  CB  ARG   489     -39.560  22.497 -24.603  1.00 98.14           C  
+ATOM   7371  CG  ARG   489     -39.610  21.771 -25.956  1.00 98.14           C  
+ATOM   7372  CD  ARG   489     -38.920  20.405 -25.939  1.00 98.14           C  
+ATOM   7373  NE  ARG   489     -39.595  19.457 -25.047  1.00 98.14           N  
+ATOM   7374  NH1 ARG   489     -41.442  19.010 -26.422  1.00 98.14           N  
+ATOM   7375  NH2 ARG   489     -41.234  18.005 -24.342  1.00 98.14           N  
+ATOM   7376  CZ  ARG   489     -40.757  18.829 -25.282  1.00 98.14           C  
+ATOM   7390  N   ARG   490     -41.299  24.640 -22.807  1.00 98.52           N  
+ATOM   7391  CA  ARG   490     -41.616  25.045 -21.443  1.00 98.52           C  
+ATOM   7392  C   ARG   490     -42.726  24.144 -20.895  1.00 98.52           C  
+ATOM   7393  O   ARG   490     -43.640  23.767 -21.628  1.00 98.52           O  
+ATOM   7394  CB  ARG   490     -42.045  26.530 -21.369  1.00 98.52           C  
+ATOM   7395  CG  ARG   490     -41.040  27.546 -21.944  1.00 98.52           C  
+ATOM   7396  CD  ARG   490     -41.589  28.979 -21.929  1.00 98.52           C  
+ATOM   7397  NE  ARG   490     -40.571  29.970 -22.303  1.00 98.52           N  
+ATOM   7398  NH1 ARG   490     -39.851  30.442 -20.128  1.00 98.52           N  
+ATOM   7399  NH2 ARG   490     -38.895  31.525 -21.938  1.00 98.52           N  
+ATOM   7400  CZ  ARG   490     -39.774  30.639 -21.452  1.00 98.52           C  
+ATOM   7414  N   LEU   491     -42.639  23.866 -19.591  1.00 98.53           N  
+ATOM   7415  CA  LEU   491     -43.667  23.192 -18.808  1.00 98.53           C  
+ATOM   7416  C   LEU   491     -43.765  23.933 -17.475  1.00 98.53           C  
+ATOM   7417  O   LEU   491     -42.741  24.322 -16.920  1.00 98.53           O  
+ATOM   7418  CB  LEU   491     -43.321  21.687 -18.680  1.00 98.53           C  
+ATOM   7419  CG  LEU   491     -44.237  20.845 -17.751  1.00 98.53           C  
+ATOM   7420  CD1 LEU   491     -44.268  19.362 -18.180  1.00 98.53           C  
+ATOM   7421  CD2 LEU   491     -43.883  20.984 -16.251  1.00 98.53           C  
+ATOM   7433  N   GLU   492     -44.994  24.098 -16.976  1.00 98.80           N  
+ATOM   7434  CA  GLU   492     -45.268  24.748 -15.703  1.00 98.80           C  
+ATOM   7435  C   GLU   492     -46.515  24.104 -15.094  1.00 98.80           C  
+ATOM   7436  O   GLU   492     -47.498  23.902 -15.802  1.00 98.80           O  
+ATOM   7437  CB  GLU   492     -45.364  26.272 -15.929  1.00 98.80           C  
+ATOM   7438  CG  GLU   492     -45.599  27.104 -14.655  1.00 98.80           C  
+ATOM   7439  CD  GLU   492     -45.536  28.615 -14.900  1.00 98.80           C  
+ATOM   7440  OE1 GLU   492     -46.209  29.334 -14.130  1.00 98.80           O  
+ATOM   7441  OE2 GLU   492     -44.761  29.044 -15.786  1.00 98.80           O  
+ATOM   7448  N   GLN   493     -46.434  23.772 -13.800  1.00 98.83           N  
+ATOM   7449  CA  GLN   493     -47.484  23.088 -13.055  1.00 98.83           C  
+ATOM   7450  C   GLN   493     -47.587  23.711 -11.664  1.00 98.83           C  
+ATOM   7451  O   GLN   493     -46.619  23.643 -10.914  1.00 98.83           O  
+ATOM   7452  CB  GLN   493     -47.185  21.569 -13.005  1.00 98.83           C  
+ATOM   7453  CG  GLN   493     -48.079  20.744 -12.050  1.00 98.83           C  
+ATOM   7454  CD  GLN   493     -47.615  19.291 -11.971  1.00 98.83           C  
+ATOM   7455  NE2 GLN   493     -46.995  18.921 -10.850  1.00 98.83           N  
+ATOM   7456  OE1 GLN   493     -47.814  18.516 -12.903  1.00 98.83           O  
+ATOM   7465  N   THR   494     -48.780  24.215 -11.328  1.00 98.93           N  
+ATOM   7466  CA  THR   494     -49.189  24.516  -9.958  1.00 98.93           C  
+ATOM   7467  C   THR   494     -50.132  23.388  -9.517  1.00 98.93           C  
+ATOM   7468  O   THR   494     -51.020  23.033 -10.291  1.00 98.93           O  
+ATOM   7469  CB  THR   494     -49.990  25.845  -9.891  1.00 98.93           C  
+ATOM   7470  CG2 THR   494     -50.518  26.220  -8.492  1.00 98.93           C  
+ATOM   7471  OG1 THR   494     -49.174  26.907 -10.338  1.00 98.93           O  
+ATOM   7479  N   GLY   495     -49.937  22.846  -8.306  1.00 98.90           N  
+ATOM   7480  CA  GLY   495     -50.791  21.784  -7.788  1.00 98.90           C  
+ATOM   7481  C   GLY   495     -51.074  22.044  -6.315  1.00 98.90           C  
+ATOM   7482  O   GLY   495     -50.145  22.139  -5.518  1.00 98.90           O  
+ATOM   7486  N   VAL   496     -52.368  22.086  -5.966  1.00 98.93           N  
+ATOM   7487  CA  VAL   496     -52.878  22.156  -4.598  1.00 98.93           C  
+ATOM   7488  C   VAL   496     -53.495  20.788  -4.273  1.00 98.93           C  
+ATOM   7489  O   VAL   496     -54.305  20.294  -5.060  1.00 98.93           O  
+ATOM   7490  CB  VAL   496     -53.981  23.247  -4.463  1.00 98.93           C  
+ATOM   7491  CG1 VAL   496     -54.741  23.226  -3.119  1.00 98.93           C  
+ATOM   7492  CG2 VAL   496     -53.400  24.654  -4.690  1.00 98.93           C  
+ATOM   7502  N   TYR   497     -53.104  20.209  -3.127  1.00 98.90           N  
+ATOM   7503  CA  TYR   497     -53.511  18.866  -2.717  1.00 98.90           C  
+ATOM   7504  C   TYR   497     -53.885  18.815  -1.230  1.00 98.90           C  
+ATOM   7505  O   TYR   497     -53.432  19.641  -0.438  1.00 98.90           O  
+ATOM   7506  CB  TYR   497     -52.408  17.851  -3.094  1.00 98.90           C  
+ATOM   7507  CG  TYR   497     -51.076  18.001  -2.381  1.00 98.90           C  
+ATOM   7508  CD1 TYR   497     -50.093  18.875  -2.892  1.00 98.90           C  
+ATOM   7509  CD2 TYR   497     -50.812  17.253  -1.214  1.00 98.90           C  
+ATOM   7510  CE1 TYR   497     -48.848  18.992  -2.249  1.00 98.90           C  
+ATOM   7511  CE2 TYR   497     -49.572  17.380  -0.563  1.00 98.90           C  
+ATOM   7512  OH  TYR   497     -47.390  18.353  -0.458  1.00 98.90           O  
+ATOM   7513  CZ  TYR   497     -48.591  18.243  -1.085  1.00 98.90           C  
+ATOM   7523  N   LEU   498     -54.711  17.811  -0.907  1.00 98.92           N  
+ATOM   7524  CA  LEU   498     -55.233  17.504   0.418  1.00 98.92           C  
+ATOM   7525  C   LEU   498     -55.226  15.977   0.597  1.00 98.92           C  
+ATOM   7526  O   LEU   498     -55.481  15.245  -0.359  1.00 98.92           O  
+ATOM   7527  CB  LEU   498     -56.662  18.090   0.529  1.00 98.92           C  
+ATOM   7528  CG  LEU   498     -57.299  18.027   1.938  1.00 98.92           C  
+ATOM   7529  CD1 LEU   498     -56.526  18.899   2.948  1.00 98.92           C  
+ATOM   7530  CD2 LEU   498     -58.799  18.388   1.888  1.00 98.92           C  
+ATOM   7542  N   GLN   499     -54.964  15.526   1.829  1.00 98.86           N  
+ATOM   7543  CA  GLN   499     -54.983  14.122   2.224  1.00 98.86           C  
+ATOM   7544  C   GLN   499     -55.318  14.013   3.716  1.00 98.86           C  
+ATOM   7545  O   GLN   499     -54.902  14.869   4.492  1.00 98.86           O  
+ATOM   7546  CB  GLN   499     -53.628  13.463   1.867  1.00 98.86           C  
+ATOM   7547  CG  GLN   499     -53.496  11.973   2.255  1.00 98.86           C  
+ATOM   7548  CD  GLN   499     -52.066  11.481   2.074  1.00 98.86           C  
+ATOM   7549  NE2 GLN   499     -51.316  11.403   3.174  1.00 98.86           N  
+ATOM   7550  OE1 GLN   499     -51.640  11.186   0.961  1.00 98.86           O  
+ATOM   7559  N   ASP   500     -56.011  12.929   4.093  1.00 98.91           N  
+ATOM   7560  CA  ASP   500     -56.251  12.546   5.481  1.00 98.91           C  
+ATOM   7561  C   ASP   500     -56.003  11.035   5.596  1.00 98.91           C  
+ATOM   7562  O   ASP   500     -56.604  10.262   4.847  1.00 98.91           O  
+ATOM   7563  CB  ASP   500     -57.683  12.919   5.937  1.00 98.91           C  
+ATOM   7564  CG  ASP   500     -57.894  12.923   7.458  1.00 98.91           C  
+ATOM   7565  OD1 ASP   500     -56.918  12.702   8.210  1.00 98.91           O  
+ATOM   7566  OD2 ASP   500     -59.055  13.166   7.853  1.00 98.91           O  
+ATOM   7571  N   LEU   501     -55.149  10.653   6.559  1.00 98.88           N  
+ATOM   7572  CA  LEU   501     -54.917   9.264   6.949  1.00 98.88           C  
+ATOM   7573  C   LEU   501     -55.660   9.037   8.271  1.00 98.88           C  
+ATOM   7574  O   LEU   501     -55.221   9.548   9.302  1.00 98.88           O  
+ATOM   7575  CB  LEU   501     -53.403   8.978   7.098  1.00 98.88           C  
+ATOM   7576  CG  LEU   501     -52.543   9.307   5.858  1.00 98.88           C  
+ATOM   7577  CD1 LEU   501     -51.042   9.118   6.161  1.00 98.88           C  
+ATOM   7578  CD2 LEU   501     -52.991   8.524   4.609  1.00 98.88           C  
+ATOM   7590  N   ILE   502     -56.792   8.319   8.203  1.00 98.90           N  
+ATOM   7591  CA  ILE   502     -57.706   8.144   9.331  1.00 98.90           C  
+ATOM   7592  C   ILE   502     -57.514   6.733   9.919  1.00 98.90           C  
+ATOM   7593  O   ILE   502     -57.920   5.746   9.303  1.00 98.90           O  
+ATOM   7594  CB  ILE   502     -59.195   8.351   8.923  1.00 98.90           C  
+ATOM   7595  CG1 ILE   502     -59.398   9.723   8.237  1.00 98.90           C  
+ATOM   7596  CG2 ILE   502     -60.158   8.205  10.123  1.00 98.90           C  
+ATOM   7597  CD1 ILE   502     -60.797   9.937   7.644  1.00 98.90           C  
+ATOM   7609  N   ASP   503     -56.886   6.686  11.104  1.00 98.74           N  
+ATOM   7610  CA  ASP   503     -56.603   5.473  11.869  1.00 98.74           C  
+ATOM   7611  C   ASP   503     -57.633   5.353  13.002  1.00 98.74           C  
+ATOM   7612  O   ASP   503     -57.460   5.979  14.049  1.00 98.74           O  
+ATOM   7613  CB  ASP   503     -55.161   5.413  12.440  1.00 98.74           C  
+ATOM   7614  CG  ASP   503     -54.022   5.733  11.467  1.00 98.74           C  
+ATOM   7615  OD1 ASP   503     -54.220   5.610  10.238  1.00 98.74           O  
+ATOM   7616  OD2 ASP   503     -52.916   6.000  11.984  1.00 98.74           O  
+ATOM   7621  N   ILE   504     -58.681   4.549  12.771  1.00 98.53           N  
+ATOM   7622  CA  ILE   504     -59.721   4.244  13.753  1.00 98.53           C  
+ATOM   7623  C   ILE   504     -59.698   2.734  14.044  1.00 98.53           C  
+ATOM   7624  O   ILE   504     -59.932   1.930  13.143  1.00 98.53           O  
+ATOM   7625  CB  ILE   504     -61.132   4.707  13.277  1.00 98.53           C  
+ATOM   7626  CG1 ILE   504     -62.215   4.468  14.355  1.00 98.53           C  
+ATOM   7627  CG2 ILE   504     -61.579   4.151  11.906  1.00 98.53           C  
+ATOM   7628  CD1 ILE   504     -63.532   5.215  14.098  1.00 98.53           C  
+ATOM   7640  N   ASP   505     -59.374   2.383  15.302  1.00 97.22           N  
+ATOM   7641  CA  ASP   505     -59.223   1.005  15.790  1.00 97.22           C  
+ATOM   7642  C   ASP   505     -58.114   0.267  15.009  1.00 97.22           C  
+ATOM   7643  O   ASP   505     -56.959   0.693  15.068  1.00 97.22           O  
+ATOM   7644  CB  ASP   505     -60.566   0.218  15.876  1.00 97.22           C  
+ATOM   7645  CG  ASP   505     -61.697   0.942  16.617  1.00 97.22           C  
+ATOM   7646  OD1 ASP   505     -61.387   1.778  17.495  1.00 97.22           O  
+ATOM   7647  OD2 ASP   505     -62.863   0.589  16.337  1.00 97.22           O  
+ATOM   7652  N   GLN   506     -58.485  -0.798  14.283  1.00 98.30           N  
+ATOM   7653  CA  GLN   506     -57.606  -1.580  13.415  1.00 98.30           C  
+ATOM   7654  C   GLN   506     -57.632  -1.127  11.941  1.00 98.30           C  
+ATOM   7655  O   GLN   506     -56.748  -1.540  11.191  1.00 98.30           O  
+ATOM   7656  CB  GLN   506     -58.001  -3.067  13.550  1.00 98.30           C  
+ATOM   7657  CG  GLN   506     -57.730  -3.744  14.916  1.00 98.30           C  
+ATOM   7658  CD  GLN   506     -56.395  -3.386  15.580  1.00 98.30           C  
+ATOM   7659  NE2 GLN   506     -55.322  -4.094  15.228  1.00 98.30           N  
+ATOM   7660  OE1 GLN   506     -56.333  -2.477  16.404  1.00 98.30           O  
+ATOM   7669  N   TRP   507     -58.598  -0.277  11.545  1.00 98.84           N  
+ATOM   7670  CA  TRP   507     -58.671   0.301  10.200  1.00 98.84           C  
+ATOM   7671  C   TRP   507     -57.630   1.408   9.975  1.00 98.84           C  
+ATOM   7672  O   TRP   507     -57.346   2.182  10.889  1.00 98.84           O  
+ATOM   7673  CB  TRP   507     -60.078   0.852   9.910  1.00 98.84           C  
+ATOM   7674  CG  TRP   507     -61.176  -0.159   9.803  1.00 98.84           C  
+ATOM   7675  CD1 TRP   507     -61.990  -0.559  10.805  1.00 98.84           C  
+ATOM   7676  CD2 TRP   507     -61.538  -0.965   8.641  1.00 98.84           C  
+ATOM   7677  CE2 TRP   507     -62.608  -1.835   9.011  1.00 98.84           C  
+ATOM   7678  CE3 TRP   507     -61.063  -1.057   7.312  1.00 98.84           C  
+ATOM   7679  NE1 TRP   507     -62.846  -1.537  10.338  1.00 98.84           N  
+ATOM   7680  CH2 TRP   507     -62.669  -2.827   6.797  1.00 98.84           C  
+ATOM   7681  CZ2 TRP   507     -63.173  -2.754   8.109  1.00 98.84           C  
+ATOM   7682  CZ3 TRP   507     -61.617  -1.978   6.400  1.00 98.84           C  
+ATOM   7693  N   ARG   508     -57.118   1.464   8.738  1.00 98.79           N  
+ATOM   7694  CA  ARG   508     -56.194   2.470   8.227  1.00 98.79           C  
+ATOM   7695  C   ARG   508     -56.721   2.939   6.862  1.00 98.79           C  
+ATOM   7696  O   ARG   508     -56.467   2.280   5.853  1.00 98.79           O  
+ATOM   7697  CB  ARG   508     -54.770   1.871   8.098  1.00 98.79           C  
+ATOM   7698  CG  ARG   508     -54.153   1.288   9.380  1.00 98.79           C  
+ATOM   7699  CD  ARG   508     -53.835   2.351  10.437  1.00 98.79           C  
+ATOM   7700  NE  ARG   508     -53.268   1.762  11.653  1.00 98.79           N  
+ATOM   7701  NH1 ARG   508     -55.269   1.367  12.799  1.00 98.79           N  
+ATOM   7702  NH2 ARG   508     -53.234   0.729  13.708  1.00 98.79           N  
+ATOM   7703  CZ  ARG   508     -53.935   1.289  12.715  1.00 98.79           C  
+ATOM   7717  N   PHE   509     -57.459   4.059   6.852  1.00 98.88           N  
+ATOM   7718  CA  PHE   509     -57.968   4.685   5.628  1.00 98.88           C  
+ATOM   7719  C   PHE   509     -56.974   5.728   5.091  1.00 98.88           C  
+ATOM   7720  O   PHE   509     -56.167   6.257   5.856  1.00 98.88           O  
+ATOM   7721  CB  PHE   509     -59.339   5.331   5.905  1.00 98.88           C  
+ATOM   7722  CG  PHE   509     -60.419   4.360   6.350  1.00 98.88           C  
+ATOM   7723  CD1 PHE   509     -60.965   3.441   5.430  1.00 98.88           C  
+ATOM   7724  CD2 PHE   509     -60.802   4.283   7.706  1.00 98.88           C  
+ATOM   7725  CE1 PHE   509     -61.895   2.501   5.854  1.00 98.88           C  
+ATOM   7726  CE2 PHE   509     -61.746   3.347   8.107  1.00 98.88           C  
+ATOM   7727  CZ  PHE   509     -62.287   2.458   7.186  1.00 98.88           C  
+ATOM   7737  N   SER   510     -57.069   6.010   3.783  1.00 98.85           N  
+ATOM   7738  CA  SER   510     -56.239   6.983   3.077  1.00 98.85           C  
+ATOM   7739  C   SER   510     -57.098   7.665   2.005  1.00 98.85           C  
+ATOM   7740  O   SER   510     -57.272   7.113   0.921  1.00 98.85           O  
+ATOM   7741  CB  SER   510     -54.992   6.276   2.499  1.00 98.85           C  
+ATOM   7742  OG  SER   510     -54.160   7.169   1.780  1.00 98.85           O  
+ATOM   7748  N   LEU   511     -57.629   8.848   2.340  1.00 98.85           N  
+ATOM   7749  CA  LEU   511     -58.451   9.665   1.449  1.00 98.85           C  
+ATOM   7750  C   LEU   511     -57.587  10.822   0.935  1.00 98.85           C  
+ATOM   7751  O   LEU   511     -57.004  11.527   1.755  1.00 98.85           O  
+ATOM   7752  CB  LEU   511     -59.673  10.192   2.234  1.00 98.85           C  
+ATOM   7753  CG  LEU   511     -60.601   9.088   2.794  1.00 98.85           C  
+ATOM   7754  CD1 LEU   511     -61.722   9.694   3.663  1.00 98.85           C  
+ATOM   7755  CD2 LEU   511     -61.151   8.160   1.691  1.00 98.85           C  
+ATOM   7767  N   GLY   512     -57.511  10.986  -0.394  1.00 98.82           N  
+ATOM   7768  CA  GLY   512     -56.698  12.010  -1.043  1.00 98.82           C  
+ATOM   7769  C   GLY   512     -57.488  12.654  -2.187  1.00 98.82           C  
+ATOM   7770  O   GLY   512     -58.318  12.009  -2.828  1.00 98.82           O  
+ATOM   7774  N   LEU   513     -57.163  13.926  -2.468  1.00 98.91           N  
+ATOM   7775  CA  LEU   513     -57.675  14.712  -3.588  1.00 98.91           C  
+ATOM   7776  C   LEU   513     -56.670  15.822  -3.923  1.00 98.91           C  
+ATOM   7777  O   LEU   513     -56.010  16.349  -3.030  1.00 98.91           O  
+ATOM   7778  CB  LEU   513     -59.088  15.260  -3.264  1.00 98.91           C  
+ATOM   7779  CG  LEU   513     -59.778  16.052  -4.405  1.00 98.91           C  
+ATOM   7780  CD1 LEU   513     -59.935  15.213  -5.694  1.00 98.91           C  
+ATOM   7781  CD2 LEU   513     -61.120  16.648  -3.930  1.00 98.91           C  
+ATOM   7793  N   ARG   514     -56.590  16.170  -5.213  1.00 98.89           N  
+ATOM   7794  CA  ARG   514     -55.701  17.195  -5.743  1.00 98.89           C  
+ATOM   7795  C   ARG   514     -56.312  17.802  -7.008  1.00 98.89           C  
+ATOM   7796  O   ARG   514     -57.014  17.104  -7.737  1.00 98.89           O  
+ATOM   7797  CB  ARG   514     -54.312  16.558  -5.981  1.00 98.89           C  
+ATOM   7798  CG  ARG   514     -53.292  17.400  -6.770  1.00 98.89           C  
+ATOM   7799  CD  ARG   514     -52.030  16.601  -7.068  1.00 98.89           C  
+ATOM   7800  NE  ARG   514     -51.021  17.386  -7.777  1.00 98.89           N  
+ATOM   7801  NH1 ARG   514     -49.569  17.821  -5.993  1.00 98.89           N  
+ATOM   7802  NH2 ARG   514     -49.113  18.615  -8.109  1.00 98.89           N  
+ATOM   7803  CZ  ARG   514     -49.906  17.934  -7.281  1.00 98.89           C  
+ATOM   7817  N   GLN   515     -55.970  19.076  -7.250  1.00 98.90           N  
+ATOM   7818  CA  GLN   515     -56.220  19.798  -8.491  1.00 98.90           C  
+ATOM   7819  C   GLN   515     -54.889  20.388  -8.971  1.00 98.90           C  
+ATOM   7820  O   GLN   515     -54.244  21.112  -8.210  1.00 98.90           O  
+ATOM   7821  CB  GLN   515     -57.256  20.909  -8.231  1.00 98.90           C  
+ATOM   7822  CG  GLN   515     -57.652  21.713  -9.491  1.00 98.90           C  
+ATOM   7823  CD  GLN   515     -58.724  22.770  -9.214  1.00 98.90           C  
+ATOM   7824  NE2 GLN   515     -59.277  23.365 -10.271  1.00 98.90           N  
+ATOM   7825  OE1 GLN   515     -59.049  23.064  -8.065  1.00 98.90           O  
+ATOM   7834  N   ASP   516     -54.540  20.103 -10.234  1.00 98.91           N  
+ATOM   7835  CA  ASP   516     -53.426  20.724 -10.950  1.00 98.91           C  
+ATOM   7836  C   ASP   516     -53.949  21.696 -12.010  1.00 98.91           C  
+ATOM   7837  O   ASP   516     -54.978  21.436 -12.631  1.00 98.91           O  
+ATOM   7838  CB  ASP   516     -52.452  19.729 -11.624  1.00 98.91           C  
+ATOM   7839  CG  ASP   516     -51.837  18.690 -10.689  1.00 98.91           C  
+ATOM   7840  OD1 ASP   516     -50.601  18.747 -10.515  1.00 98.91           O  
+ATOM   7841  OD2 ASP   516     -52.584  17.813 -10.204  1.00 98.91           O  
+ATOM   7846  N   TRP   517     -53.164  22.760 -12.220  1.00 98.85           N  
+ATOM   7847  CA  TRP   517     -53.227  23.684 -13.345  1.00 98.85           C  
+ATOM   7848  C   TRP   517     -51.893  23.530 -14.078  1.00 98.85           C  
+ATOM   7849  O   TRP   517     -50.861  23.900 -13.516  1.00 98.85           O  
+ATOM   7850  CB  TRP   517     -53.382  25.133 -12.839  1.00 98.85           C  
+ATOM   7851  CG  TRP   517     -54.628  25.455 -12.074  1.00 98.85           C  
+ATOM   7852  CD1 TRP   517     -55.735  26.025 -12.598  1.00 98.85           C  
+ATOM   7853  CD2 TRP   517     -54.936  25.197 -10.669  1.00 98.85           C  
+ATOM   7854  CE2 TRP   517     -56.256  25.673 -10.404  1.00 98.85           C  
+ATOM   7855  CE3 TRP   517     -54.237  24.611  -9.588  1.00 98.85           C  
+ATOM   7856  NE1 TRP   517     -56.696  26.156 -11.618  1.00 98.85           N  
+ATOM   7857  CH2 TRP   517     -56.120  24.993  -8.079  1.00 98.85           C  
+ATOM   7858  CZ2 TRP   517     -56.842  25.589  -9.129  1.00 98.85           C  
+ATOM   7859  CZ3 TRP   517     -54.822  24.500  -8.311  1.00 98.85           C  
+ATOM   7870  N   VAL   518     -51.933  22.963 -15.291  1.00 98.67           N  
+ATOM   7871  CA  VAL   518     -50.746  22.673 -16.089  1.00 98.67           C  
+ATOM   7872  C   VAL   518     -50.782  23.478 -17.393  1.00 98.67           C  
+ATOM   7873  O   VAL   518     -51.745  23.374 -18.153  1.00 98.67           O  
+ATOM   7874  CB  VAL   518     -50.634  21.156 -16.411  1.00 98.67           C  
+ATOM   7875  CG1 VAL   518     -49.575  20.790 -17.474  1.00 98.67           C  
+ATOM   7876  CG2 VAL   518     -50.357  20.362 -15.126  1.00 98.67           C  
+ATOM   7886  N   SER   519     -49.693  24.223 -17.622  1.00 98.18           N  
+ATOM   7887  CA  SER   519     -49.392  24.950 -18.845  1.00 98.18           C  
+ATOM   7888  C   SER   519     -48.212  24.250 -19.536  1.00 98.18           C  
+ATOM   7889  O   SER   519     -47.227  23.922 -18.873  1.00 98.18           O  
+ATOM   7890  CB  SER   519     -49.047  26.406 -18.474  1.00 98.18           C  
+ATOM   7891  OG  SER   519     -48.819  27.196 -19.624  1.00 98.18           O  
+ATOM   7897  N   VAL   520     -48.327  24.046 -20.854  1.00 97.25           N  
+ATOM   7898  CA  VAL   520     -47.267  23.499 -21.697  1.00 97.25           C  
+ATOM   7899  C   VAL   520     -47.205  24.341 -22.977  1.00 97.25           C  
+ATOM   7900  O   VAL   520     -48.237  24.555 -23.614  1.00 97.25           O  
+ATOM   7901  CB  VAL   520     -47.512  22.005 -22.071  1.00 97.25           C  
+ATOM   7902  CG1 VAL   520     -46.551  21.449 -23.147  1.00 97.25           C  
+ATOM   7903  CG2 VAL   520     -47.448  21.098 -20.829  1.00 97.25           C  
+ATOM   7913  N   THR   521     -45.989  24.779 -23.332  1.00 96.95           N  
+ATOM   7914  CA  THR   521     -45.715  25.516 -24.561  1.00 96.95           C  
+ATOM   7915  C   THR   521     -44.476  24.932 -25.257  1.00 96.95           C  
+ATOM   7916  O   THR   521     -43.609  24.359 -24.595  1.00 96.95           O  
+ATOM   7917  CB  THR   521     -45.525  27.050 -24.326  1.00 96.95           C  
+ATOM   7918  CG2 THR   521     -46.453  27.661 -23.266  1.00 96.95           C  
+ATOM   7919  OG1 THR   521     -44.194  27.473 -24.083  1.00 96.95           O  
+ATOM   7927  N   ASP   522     -44.413  25.111 -26.582  1.00 96.57           N  
+ATOM   7928  CA  ASP   522     -43.274  24.701 -27.388  1.00 96.57           C  
+ATOM   7929  C   ASP   522     -43.157  25.684 -28.557  1.00 96.57           C  
+ATOM   7930  O   ASP   522     -43.923  25.598 -29.517  1.00 96.57           O  
+ATOM   7931  CB  ASP   522     -43.363  23.216 -27.823  1.00 96.57           C  
+ATOM   7932  CG  ASP   522     -42.053  22.642 -28.377  1.00 96.57           C  
+ATOM   7933  OD1 ASP   522     -41.072  23.408 -28.510  1.00 96.57           O  
+ATOM   7934  OD2 ASP   522     -42.043  21.421 -28.642  1.00 96.57           O  
+ATOM   7939  N   LYS   523     -42.186  26.599 -28.429  1.00 97.54           N  
+ATOM   7940  CA  LYS   523     -41.804  27.574 -29.439  1.00 97.54           C  
+ATOM   7941  C   LYS   523     -40.745  26.952 -30.358  1.00 97.54           C  
+ATOM   7942  O   LYS   523     -39.588  26.860 -29.953  1.00 97.54           O  
+ATOM   7943  CB  LYS   523     -41.291  28.840 -28.709  1.00 97.54           C  
+ATOM   7944  CG  LYS   523     -40.694  29.949 -29.601  1.00 97.54           C  
+ATOM   7945  CD  LYS   523     -41.718  30.604 -30.538  1.00 97.54           C  
+ATOM   7946  CE  LYS   523     -41.079  31.633 -31.479  1.00 97.54           C  
+ATOM   7947  NZ  LYS   523     -42.097  32.323 -32.287  1.00 97.54           N  
+ATOM   7961  N   ASN   524     -41.143  26.577 -31.584  1.00 96.89           N  
+ATOM   7962  CA  ASN   524     -40.211  26.220 -32.654  1.00 96.89           C  
+ATOM   7963  C   ASN   524     -39.546  27.512 -33.171  1.00 96.89           C  
+ATOM   7964  O   ASN   524     -40.238  28.389 -33.687  1.00 96.89           O  
+ATOM   7965  CB  ASN   524     -40.954  25.447 -33.770  1.00 96.89           C  
+ATOM   7966  CG  ASN   524     -40.007  24.756 -34.763  1.00 96.89           C  
+ATOM   7967  ND2 ASN   524     -40.113  23.435 -34.912  1.00 96.89           N  
+ATOM   7968  OD1 ASN   524     -39.189  25.409 -35.403  1.00 96.89           O  
+ATOM   7975  N   ARG   525     -38.220  27.602 -32.998  1.00 98.18           N  
+ATOM   7976  CA  ARG   525     -37.402  28.742 -33.409  1.00 98.18           C  
+ATOM   7977  C   ARG   525     -36.942  28.657 -34.875  1.00 98.18           C  
+ATOM   7978  O   ARG   525     -36.629  29.703 -35.442  1.00 98.18           O  
+ATOM   7979  CB  ARG   525     -36.191  28.866 -32.464  1.00 98.18           C  
+ATOM   7980  CG  ARG   525     -36.572  29.257 -31.023  1.00 98.18           C  
+ATOM   7981  CD  ARG   525     -35.350  29.388 -30.102  1.00 98.18           C  
+ATOM   7982  NE  ARG   525     -34.810  28.071 -29.734  1.00 98.18           N  
+ATOM   7983  NH1 ARG   525     -32.598  28.294 -30.527  1.00 98.18           N  
+ATOM   7984  NH2 ARG   525     -33.285  26.373 -29.477  1.00 98.18           N  
+ATOM   7985  CZ  ARG   525     -33.567  27.598 -29.918  1.00 98.18           C  
+ATOM   7999  N   SER   526     -36.917  27.449 -35.466  1.00 96.89           N  
+ATOM   8000  CA  SER   526     -36.565  27.233 -36.874  1.00 96.89           C  
+ATOM   8001  C   SER   526     -37.645  27.733 -37.852  1.00 96.89           C  
+ATOM   8002  O   SER   526     -37.294  28.322 -38.874  1.00 96.89           O  
+ATOM   8003  CB  SER   526     -36.243  25.743 -37.122  1.00 96.89           C  
+ATOM   8004  OG  SER   526     -34.910  25.460 -36.755  1.00 96.89           O  
+ATOM   8010  N   THR   527     -38.924  27.500 -37.516  1.00 95.82           N  
+ATOM   8011  CA  THR   527     -40.086  27.877 -38.327  1.00 95.82           C  
+ATOM   8012  C   THR   527     -40.790  29.147 -37.802  1.00 95.82           C  
+ATOM   8013  O   THR   527     -41.502  29.789 -38.574  1.00 95.82           O  
+ATOM   8014  CB  THR   527     -41.134  26.728 -38.353  1.00 95.82           C  
+ATOM   8015  CG2 THR   527     -40.562  25.371 -38.793  1.00 95.82           C  
+ATOM   8016  OG1 THR   527     -41.810  26.572 -37.118  1.00 95.82           O  
+ATOM   8024  N   GLY   528     -40.588  29.488 -36.517  1.00 94.87           N  
+ATOM   8025  CA  GLY   528     -41.201  30.641 -35.861  1.00 94.87           C  
+ATOM   8026  C   GLY   528     -42.613  30.348 -35.317  1.00 94.87           C  
+ATOM   8027  O   GLY   528     -43.224  31.261 -34.762  1.00 94.87           O  
+ATOM   8031  N   SER   529     -43.132  29.112 -35.444  1.00 94.97           N  
+ATOM   8032  CA  SER   529     -44.423  28.690 -34.886  1.00 94.97           C  
+ATOM   8033  C   SER   529     -44.353  28.471 -33.360  1.00 94.97           C  
+ATOM   8034  O   SER   529     -43.263  28.282 -32.821  1.00 94.97           O  
+ATOM   8035  CB  SER   529     -44.916  27.435 -35.643  1.00 94.97           C  
+ATOM   8036  OG  SER   529     -44.262  26.244 -35.244  1.00 94.97           O  
+ATOM   8042  N   LYS   530     -45.521  28.478 -32.698  1.00 95.45           N  
+ATOM   8043  CA  LYS   530     -45.635  28.205 -31.267  1.00 95.45           C  
+ATOM   8044  C   LYS   530     -46.917  27.408 -30.982  1.00 95.45           C  
+ATOM   8045  O   LYS   530     -48.006  27.863 -31.334  1.00 95.45           O  
+ATOM   8046  CB  LYS   530     -45.583  29.529 -30.463  1.00 95.45           C  
+ATOM   8047  CG  LYS   530     -45.555  29.323 -28.934  1.00 95.45           C  
+ATOM   8048  CD  LYS   530     -45.757  30.604 -28.115  1.00 95.45           C  
+ATOM   8049  CE  LYS   530     -45.689  30.319 -26.605  1.00 95.45           C  
+ATOM   8050  NZ  LYS   530     -46.186  31.449 -25.803  1.00 95.45           N  
+ATOM   8064  N   ALA   531     -46.753  26.277 -30.278  1.00 95.04           N  
+ATOM   8065  CA  ALA   531     -47.821  25.570 -29.570  1.00 95.04           C  
+ATOM   8066  C   ALA   531     -47.923  26.131 -28.143  1.00 95.04           C  
+ATOM   8067  O   ALA   531     -46.889  26.433 -27.544  1.00 95.04           O  
+ATOM   8068  CB  ALA   531     -47.485  24.074 -29.535  1.00 95.04           C  
+ATOM   8074  N   ASP   532     -49.153  26.277 -27.629  1.00 94.81           N  
+ATOM   8075  CA  ASP   532     -49.421  26.947 -26.355  1.00 94.81           C  
+ATOM   8076  C   ASP   532     -50.784  26.449 -25.850  1.00 94.81           C  
+ATOM   8077  O   ASP   532     -51.800  26.716 -26.494  1.00 94.81           O  
+ATOM   8078  CB  ASP   532     -49.362  28.492 -26.522  1.00 94.81           C  
+ATOM   8079  CG  ASP   532     -49.257  29.306 -25.227  1.00 94.81           C  
+ATOM   8080  OD1 ASP   532     -49.541  28.756 -24.142  1.00 94.81           O  
+ATOM   8081  OD2 ASP   532     -48.906  30.500 -25.357  1.00 94.81           O  
+ATOM   8086  N   ASP   533     -50.765  25.716 -24.725  1.00 94.43           N  
+ATOM   8087  CA  ASP   533     -51.932  25.086 -24.102  1.00 94.43           C  
+ATOM   8088  C   ASP   533     -51.916  25.270 -22.584  1.00 94.43           C  
+ATOM   8089  O   ASP   533     -50.848  25.269 -21.972  1.00 94.43           O  
+ATOM   8090  CB  ASP   533     -52.060  23.571 -24.387  1.00 94.43           C  
+ATOM   8091  CG  ASP   533     -52.091  23.177 -25.859  1.00 94.43           C  
+ATOM   8092  OD1 ASP   533     -53.181  22.751 -26.297  1.00 94.43           O  
+ATOM   8093  OD2 ASP   533     -51.023  23.252 -26.502  1.00 94.43           O  
+ATOM   8098  N   ASP   534     -53.131  25.330 -22.020  1.00 96.92           N  
+ATOM   8099  CA  ASP   534     -53.428  25.279 -20.590  1.00 96.92           C  
+ATOM   8100  C   ASP   534     -54.592  24.299 -20.380  1.00 96.92           C  
+ATOM   8101  O   ASP   534     -55.527  24.281 -21.182  1.00 96.92           O  
+ATOM   8102  CB  ASP   534     -53.785  26.656 -19.977  1.00 96.92           C  
+ATOM   8103  CG  ASP   534     -52.801  27.781 -20.306  1.00 96.92           C  
+ATOM   8104  OD1 ASP   534     -51.626  27.647 -19.900  1.00 96.92           O  
+ATOM   8105  OD2 ASP   534     -53.252  28.782 -20.904  1.00 96.92           O  
+ATOM   8110  N   TRP   535     -54.527  23.524 -19.288  1.00 97.62           N  
+ATOM   8111  CA  TRP   535     -55.575  22.592 -18.874  1.00 97.62           C  
+ATOM   8112  C   TRP   535     -55.531  22.369 -17.357  1.00 97.62           C  
+ATOM   8113  O   TRP   535     -54.498  22.597 -16.727  1.00 97.62           O  
+ATOM   8114  CB  TRP   535     -55.476  21.259 -19.659  1.00 97.62           C  
+ATOM   8115  CG  TRP   535     -54.175  20.504 -19.612  1.00 97.62           C  
+ATOM   8116  CD1 TRP   535     -53.687  19.833 -18.543  1.00 97.62           C  
+ATOM   8117  CD2 TRP   535     -53.182  20.335 -20.672  1.00 97.62           C  
+ATOM   8118  CE2 TRP   535     -52.102  19.552 -20.160  1.00 97.62           C  
+ATOM   8119  CE3 TRP   535     -53.083  20.756 -22.019  1.00 97.62           C  
+ATOM   8120  NE1 TRP   535     -52.466  19.275 -18.859  1.00 97.62           N  
+ATOM   8121  CH2 TRP   535     -50.918  19.644 -22.276  1.00 97.62           C  
+ATOM   8122  CZ2 TRP   535     -50.981  19.215 -20.938  1.00 97.62           C  
+ATOM   8123  CZ3 TRP   535     -51.972  20.406 -22.816  1.00 97.62           C  
+ATOM   8134  N   GLU   536     -56.658  21.882 -16.817  1.00 98.44           N  
+ATOM   8135  CA  GLU   536     -56.796  21.464 -15.425  1.00 98.44           C  
+ATOM   8136  C   GLU   536     -57.109  19.965 -15.360  1.00 98.44           C  
+ATOM   8137  O   GLU   536     -57.805  19.450 -16.237  1.00 98.44           O  
+ATOM   8138  CB  GLU   536     -57.922  22.264 -14.740  1.00 98.44           C  
+ATOM   8139  CG  GLU   536     -57.643  23.777 -14.658  1.00 98.44           C  
+ATOM   8140  CD  GLU   536     -58.744  24.566 -13.941  1.00 98.44           C  
+ATOM   8141  OE1 GLU   536     -58.785  25.797 -14.157  1.00 98.44           O  
+ATOM   8142  OE2 GLU   536     -59.515  23.945 -13.176  1.00 98.44           O  
+ATOM   8149  N   LYS   537     -56.627  19.310 -14.292  1.00 98.54           N  
+ATOM   8150  CA  LYS   537     -56.937  17.919 -13.969  1.00 98.54           C  
+ATOM   8151  C   LYS   537     -57.087  17.742 -12.458  1.00 98.54           C  
+ATOM   8152  O   LYS   537     -56.196  18.138 -11.706  1.00 98.54           O  
+ATOM   8153  CB  LYS   537     -55.853  16.958 -14.521  1.00 98.54           C  
+ATOM   8154  CG  LYS   537     -55.899  16.699 -16.039  1.00 98.54           C  
+ATOM   8155  CD  LYS   537     -57.220  16.076 -16.529  1.00 98.54           C  
+ATOM   8156  CE  LYS   537     -57.176  15.707 -18.015  1.00 98.54           C  
+ATOM   8157  NZ  LYS   537     -58.494  15.284 -18.512  1.00 98.54           N  
+ATOM   8171  N   PHE   538     -58.182  17.072 -12.070  1.00 98.72           N  
+ATOM   8172  CA  PHE   538     -58.369  16.490 -10.745  1.00 98.72           C  
+ATOM   8173  C   PHE   538     -57.889  15.033 -10.742  1.00 98.72           C  
+ATOM   8174  O   PHE   538     -58.154  14.309 -11.703  1.00 98.72           O  
+ATOM   8175  CB  PHE   538     -59.854  16.558 -10.332  1.00 98.72           C  
+ATOM   8176  CG  PHE   538     -60.326  17.900  -9.804  1.00 98.72           C  
+ATOM   8177  CD1 PHE   538     -60.255  18.177  -8.421  1.00 98.72           C  
+ATOM   8178  CD2 PHE   538     -60.720  18.925 -10.689  1.00 98.72           C  
+ATOM   8179  CE1 PHE   538     -60.668  19.411  -7.940  1.00 98.72           C  
+ATOM   8180  CE2 PHE   538     -61.120  20.156 -10.188  1.00 98.72           C  
+ATOM   8181  CZ  PHE   538     -61.111  20.391  -8.819  1.00 98.72           C  
+ATOM   8191  N   THR   539     -57.233  14.626  -9.646  1.00 98.84           N  
+ATOM   8192  CA  THR   539     -56.859  13.236  -9.380  1.00 98.84           C  
+ATOM   8193  C   THR   539     -57.036  12.963  -7.878  1.00 98.84           C  
+ATOM   8194  O   THR   539     -56.582  13.752  -7.047  1.00 98.84           O  
+ATOM   8195  CB  THR   539     -55.398  12.907  -9.797  1.00 98.84           C  
+ATOM   8196  CG2 THR   539     -55.167  13.017 -11.312  1.00 98.84           C  
+ATOM   8197  OG1 THR   539     -54.440  13.709  -9.128  1.00 98.84           O  
+ATOM   8205  N   GLY   540     -57.726  11.854  -7.574  1.00 98.80           N  
+ATOM   8206  CA  GLY   540     -58.042  11.427  -6.217  1.00 98.80           C  
+ATOM   8207  C   GLY   540     -57.489  10.027  -5.947  1.00 98.80           C  
+ATOM   8208  O   GLY   540     -56.953   9.355  -6.830  1.00 98.80           O  
+ATOM   8212  N   ARG   541     -57.655   9.598  -4.688  1.00 98.87           N  
+ATOM   8213  CA  ARG   541     -57.322   8.267  -4.193  1.00 98.87           C  
+ATOM   8214  C   ARG   541     -58.192   7.956  -2.971  1.00 98.87           C  
+ATOM   8215  O   ARG   541     -58.380   8.822  -2.117  1.00 98.87           O  
+ATOM   8216  CB  ARG   541     -55.805   8.164  -3.909  1.00 98.87           C  
+ATOM   8217  CG  ARG   541     -55.342   6.875  -3.192  1.00 98.87           C  
+ATOM   8218  CD  ARG   541     -53.820   6.771  -3.054  1.00 98.87           C  
+ATOM   8219  NE  ARG   541     -53.296   7.780  -2.127  1.00 98.87           N  
+ATOM   8220  NH1 ARG   541     -51.086   7.744  -2.905  1.00 98.87           N  
+ATOM   8221  NH2 ARG   541     -51.716   9.179  -1.205  1.00 98.87           N  
+ATOM   8222  CZ  ARG   541     -52.032   8.226  -2.086  1.00 98.87           C  
+ATOM   8236  N   ILE   542     -58.687   6.713  -2.911  1.00 98.90           N  
+ATOM   8237  CA  ILE   542     -59.464   6.173  -1.801  1.00 98.90           C  
+ATOM   8238  C   ILE   542     -58.875   4.791  -1.479  1.00 98.90           C  
+ATOM   8239  O   ILE   542     -59.119   3.837  -2.217  1.00 98.90           O  
+ATOM   8240  CB  ILE   542     -60.981   6.037  -2.147  1.00 98.90           C  
+ATOM   8241  CG1 ILE   542     -61.613   7.415  -2.459  1.00 98.90           C  
+ATOM   8242  CG2 ILE   542     -61.794   5.320  -1.041  1.00 98.90           C  
+ATOM   8243  CD1 ILE   542     -63.050   7.343  -2.996  1.00 98.90           C  
+ATOM   8255  N   GLY   543     -58.095   4.733  -0.391  1.00 98.87           N  
+ATOM   8256  CA  GLY   543     -57.477   3.523   0.135  1.00 98.87           C  
+ATOM   8257  C   GLY   543     -58.168   3.132   1.446  1.00 98.87           C  
+ATOM   8258  O   GLY   543     -58.664   3.987   2.184  1.00 98.87           O  
+ATOM   8262  N   ALA   544     -58.150   1.826   1.743  1.00 98.93           N  
+ATOM   8263  CA  ALA   544     -58.673   1.228   2.968  1.00 98.93           C  
+ATOM   8264  C   ALA   544     -57.909  -0.068   3.249  1.00 98.93           C  
+ATOM   8265  O   ALA   544     -57.728  -0.873   2.338  1.00 98.93           O  
+ATOM   8266  CB  ALA   544     -60.182   0.966   2.825  1.00 98.93           C  
+ATOM   8272  N   LEU   545     -57.488  -0.243   4.507  1.00 98.91           N  
+ATOM   8273  CA  LEU   545     -56.713  -1.381   4.995  1.00 98.91           C  
+ATOM   8274  C   LEU   545     -57.224  -1.748   6.393  1.00 98.91           C  
+ATOM   8275  O   LEU   545     -57.639  -0.855   7.129  1.00 98.91           O  
+ATOM   8276  CB  LEU   545     -55.209  -0.998   4.943  1.00 98.91           C  
+ATOM   8277  CG  LEU   545     -54.183  -2.018   5.508  1.00 98.91           C  
+ATOM   8278  CD1 LEU   545     -52.836  -1.963   4.752  1.00 98.91           C  
+ATOM   8279  CD2 LEU   545     -53.972  -1.871   7.031  1.00 98.91           C  
+ATOM   8291  N   TYR   546     -57.154  -3.041   6.743  1.00 98.87           N  
+ATOM   8292  CA  TYR   546     -57.465  -3.540   8.081  1.00 98.87           C  
+ATOM   8293  C   TYR   546     -56.260  -4.326   8.603  1.00 98.87           C  
+ATOM   8294  O   TYR   546     -55.959  -5.391   8.068  1.00 98.87           O  
+ATOM   8295  CB  TYR   546     -58.740  -4.405   8.040  1.00 98.87           C  
+ATOM   8296  CG  TYR   546     -59.219  -4.854   9.410  1.00 98.87           C  
+ATOM   8297  CD1 TYR   546     -58.818  -6.093   9.950  1.00 98.87           C  
+ATOM   8298  CD2 TYR   546     -60.054  -4.007  10.164  1.00 98.87           C  
+ATOM   8299  CE1 TYR   546     -59.254  -6.479  11.232  1.00 98.87           C  
+ATOM   8300  CE2 TYR   546     -60.515  -4.403  11.432  1.00 98.87           C  
+ATOM   8301  OH  TYR   546     -60.532  -6.016  13.212  1.00 98.87           O  
+ATOM   8302  CZ  TYR   546     -60.109  -5.638  11.971  1.00 98.87           C  
+ATOM   8312  N   LEU   547     -55.607  -3.787   9.641  1.00 98.77           N  
+ATOM   8313  CA  LEU   547     -54.452  -4.384  10.302  1.00 98.77           C  
+ATOM   8314  C   LEU   547     -54.922  -5.340  11.412  1.00 98.77           C  
+ATOM   8315  O   LEU   547     -55.422  -4.875  12.432  1.00 98.77           O  
+ATOM   8316  CB  LEU   547     -53.571  -3.233  10.849  1.00 98.77           C  
+ATOM   8317  CG  LEU   547     -52.308  -3.663  11.632  1.00 98.77           C  
+ATOM   8318  CD1 LEU   547     -51.367  -4.532  10.777  1.00 98.77           C  
+ATOM   8319  CD2 LEU   547     -51.580  -2.434  12.215  1.00 98.77           C  
+ATOM   8331  N   PHE   548     -54.716  -6.651  11.221  1.00 98.64           N  
+ATOM   8332  CA  PHE   548     -54.882  -7.664  12.266  1.00 98.64           C  
+ATOM   8333  C   PHE   548     -53.739  -7.616  13.296  1.00 98.64           C  
+ATOM   8334  O   PHE   548     -52.638  -7.162  12.979  1.00 98.64           O  
+ATOM   8335  CB  PHE   548     -54.951  -9.067  11.635  1.00 98.64           C  
+ATOM   8336  CG  PHE   548     -56.225  -9.391  10.879  1.00 98.64           C  
+ATOM   8337  CD1 PHE   548     -57.366  -9.834  11.581  1.00 98.64           C  
+ATOM   8338  CD2 PHE   548     -56.327  -9.133   9.496  1.00 98.64           C  
+ATOM   8339  CE1 PHE   548     -58.549 -10.081  10.898  1.00 98.64           C  
+ATOM   8340  CE2 PHE   548     -57.519  -9.389   8.834  1.00 98.64           C  
+ATOM   8341  CZ  PHE   548     -58.624  -9.865   9.528  1.00 98.64           C  
+ATOM   8351  N   ASP   549     -54.022  -8.134  14.503  1.00 95.70           N  
+ATOM   8352  CA  ASP   549     -53.078  -8.277  15.621  1.00 95.70           C  
+ATOM   8353  C   ASP   549     -51.884  -9.206  15.317  1.00 95.70           C  
+ATOM   8354  O   ASP   549     -50.784  -8.939  15.801  1.00 95.70           O  
+ATOM   8355  CB  ASP   549     -53.754  -8.691  16.958  1.00 95.70           C  
+ATOM   8356  CG  ASP   549     -54.805  -9.813  16.900  1.00 95.70           C  
+ATOM   8357  OD1 ASP   549     -54.931 -10.475  15.845  1.00 95.70           O  
+ATOM   8358  OD2 ASP   549     -55.453 -10.012  17.950  1.00 95.70           O  
+ATOM   8363  N   ASN   550     -52.113 -10.249  14.498  1.00 97.47           N  
+ATOM   8364  CA  ASN   550     -51.089 -11.182  14.009  1.00 97.47           C  
+ATOM   8365  C   ASN   550     -50.155 -10.588  12.928  1.00 97.47           C  
+ATOM   8366  O   ASN   550     -49.236 -11.284  12.497  1.00 97.47           O  
+ATOM   8367  CB  ASN   550     -51.748 -12.516  13.564  1.00 97.47           C  
+ATOM   8368  CG  ASN   550     -52.535 -12.493  12.243  1.00 97.47           C  
+ATOM   8369  ND2 ASN   550     -52.811 -13.673  11.687  1.00 97.47           N  
+ATOM   8370  OD1 ASN   550     -52.898 -11.438  11.730  1.00 97.47           O  
+ATOM   8377  N   GLY   551     -50.401  -9.333  12.516  1.00 97.95           N  
+ATOM   8378  CA  GLY   551     -49.578  -8.592  11.568  1.00 97.95           C  
+ATOM   8379  C   GLY   551     -50.044  -8.752  10.115  1.00 97.95           C  
+ATOM   8380  O   GLY   551     -49.389  -8.209   9.229  1.00 97.95           O  
+ATOM   8384  N   LEU   552     -51.156  -9.465   9.855  1.00 98.72           N  
+ATOM   8385  CA  LEU   552     -51.790  -9.555   8.537  1.00 98.72           C  
+ATOM   8386  C   LEU   552     -52.519  -8.235   8.208  1.00 98.72           C  
+ATOM   8387  O   LEU   552     -53.064  -7.608   9.114  1.00 98.72           O  
+ATOM   8388  CB  LEU   552     -52.747 -10.770   8.538  1.00 98.72           C  
+ATOM   8389  CG  LEU   552     -53.199 -11.242   7.141  1.00 98.72           C  
+ATOM   8390  CD1 LEU   552     -52.032 -11.846   6.330  1.00 98.72           C  
+ATOM   8391  CD2 LEU   552     -54.400 -12.206   7.234  1.00 98.72           C  
+ATOM   8403  N   ALA   553     -52.508  -7.826   6.932  1.00 98.87           N  
+ATOM   8404  CA  ALA   553     -53.004  -6.521   6.500  1.00 98.87           C  
+ATOM   8405  C   ALA   553     -53.572  -6.550   5.068  1.00 98.87           C  
+ATOM   8406  O   ALA   553     -52.918  -6.033   4.160  1.00 98.87           O  
+ATOM   8407  CB  ALA   553     -51.906  -5.462   6.696  1.00 98.87           C  
+ATOM   8413  N   PRO   554     -54.785  -7.128   4.877  1.00 98.92           N  
+ATOM   8414  CA  PRO   554     -55.550  -6.967   3.624  1.00 98.92           C  
+ATOM   8415  C   PRO   554     -55.970  -5.511   3.369  1.00 98.92           C  
+ATOM   8416  O   PRO   554     -56.355  -4.816   4.311  1.00 98.92           O  
+ATOM   8417  CB  PRO   554     -56.774  -7.875   3.813  1.00 98.92           C  
+ATOM   8418  CG  PRO   554     -56.968  -7.948   5.314  1.00 98.92           C  
+ATOM   8419  CD  PRO   554     -55.539  -7.935   5.841  1.00 98.92           C  
+ATOM   8427  N   TYR   555     -55.883  -5.091   2.098  1.00 98.92           N  
+ATOM   8428  CA  TYR   555     -56.224  -3.740   1.671  1.00 98.92           C  
+ATOM   8429  C   TYR   555     -56.843  -3.724   0.266  1.00 98.92           C  
+ATOM   8430  O   TYR   555     -56.650  -4.649  -0.523  1.00 98.92           O  
+ATOM   8431  CB  TYR   555     -54.977  -2.829   1.788  1.00 98.92           C  
+ATOM   8432  CG  TYR   555     -53.916  -2.966   0.709  1.00 98.92           C  
+ATOM   8433  CD1 TYR   555     -52.858  -3.886   0.856  1.00 98.92           C  
+ATOM   8434  CD2 TYR   555     -53.985  -2.159  -0.447  1.00 98.92           C  
+ATOM   8435  CE1 TYR   555     -51.880  -4.002  -0.152  1.00 98.92           C  
+ATOM   8436  CE2 TYR   555     -53.010  -2.276  -1.452  1.00 98.92           C  
+ATOM   8437  OH  TYR   555     -51.013  -3.309  -2.283  1.00 98.92           O  
+ATOM   8438  CZ  TYR   555     -51.956  -3.196  -1.306  1.00 98.92           C  
+ATOM   8448  N   VAL   556     -57.544  -2.617  -0.004  1.00 98.92           N  
+ATOM   8449  CA  VAL   556     -58.080  -2.214  -1.298  1.00 98.92           C  
+ATOM   8450  C   VAL   556     -57.726  -0.734  -1.530  1.00 98.92           C  
+ATOM   8451  O   VAL   556     -57.599   0.023  -0.566  1.00 98.92           O  
+ATOM   8452  CB  VAL   556     -59.626  -2.409  -1.354  1.00 98.92           C  
+ATOM   8453  CG1 VAL   556     -60.403  -1.639  -0.264  1.00 98.92           C  
+ATOM   8454  CG2 VAL   556     -60.228  -2.088  -2.737  1.00 98.92           C  
+ATOM   8464  N   SER   557     -57.577  -0.345  -2.804  1.00 98.86           N  
+ATOM   8465  CA  SER   557     -57.298   1.031  -3.193  1.00 98.86           C  
+ATOM   8466  C   SER   557     -57.774   1.306  -4.622  1.00 98.86           C  
+ATOM   8467  O   SER   557     -57.494   0.517  -5.523  1.00 98.86           O  
+ATOM   8468  CB  SER   557     -55.796   1.331  -3.003  1.00 98.86           C  
+ATOM   8469  OG  SER   557     -55.458   2.658  -3.356  1.00 98.86           O  
+ATOM   8475  N   TYR   558     -58.422   2.467  -4.790  1.00 98.92           N  
+ATOM   8476  CA  TYR   558     -58.588   3.151  -6.067  1.00 98.92           C  
+ATOM   8477  C   TYR   558     -57.638   4.356  -6.070  1.00 98.92           C  
+ATOM   8478  O   TYR   558     -57.566   5.043  -5.053  1.00 98.92           O  
+ATOM   8479  CB  TYR   558     -60.055   3.597  -6.239  1.00 98.92           C  
+ATOM   8480  CG  TYR   558     -60.330   4.347  -7.533  1.00 98.92           C  
+ATOM   8481  CD1 TYR   558     -60.499   5.748  -7.533  1.00 98.92           C  
+ATOM   8482  CD2 TYR   558     -60.376   3.642  -8.752  1.00 98.92           C  
+ATOM   8483  CE1 TYR   558     -60.699   6.434  -8.748  1.00 98.92           C  
+ATOM   8484  CE2 TYR   558     -60.570   4.326  -9.966  1.00 98.92           C  
+ATOM   8485  OH  TYR   558     -60.895   6.385 -11.149  1.00 98.92           O  
+ATOM   8486  CZ  TYR   558     -60.726   5.725  -9.966  1.00 98.92           C  
+ATOM   8496  N   SER   559     -56.952   4.615  -7.195  1.00 98.79           N  
+ATOM   8497  CA  SER   559     -56.034   5.750  -7.324  1.00 98.79           C  
+ATOM   8498  C   SER   559     -55.902   6.180  -8.793  1.00 98.79           C  
+ATOM   8499  O   SER   559     -56.010   5.338  -9.686  1.00 98.79           O  
+ATOM   8500  CB  SER   559     -54.680   5.399  -6.670  1.00 98.79           C  
+ATOM   8501  OG  SER   559     -53.853   6.538  -6.557  1.00 98.79           O  
+ATOM   8507  N   GLU   560     -55.676   7.489  -9.003  1.00 98.92           N  
+ATOM   8508  CA  GLU   560     -55.659   8.138 -10.315  1.00 98.92           C  
+ATOM   8509  C   GLU   560     -54.332   8.862 -10.584  1.00 98.92           C  
+ATOM   8510  O   GLU   560     -53.635   9.268  -9.651  1.00 98.92           O  
+ATOM   8511  CB  GLU   560     -56.822   9.149 -10.396  1.00 98.92           C  
+ATOM   8512  CG  GLU   560     -58.210   8.504 -10.232  1.00 98.92           C  
+ATOM   8513  CD  GLU   560     -59.354   9.505 -10.396  1.00 98.92           C  
+ATOM   8514  OE1 GLU   560     -60.328   9.141 -11.090  1.00 98.92           O  
+ATOM   8515  OE2 GLU   560     -59.250  10.603  -9.807  1.00 98.92           O  
+ATOM   8522  N   SER   561     -54.044   9.040 -11.884  1.00 98.81           N  
+ATOM   8523  CA  SER   561     -52.935   9.829 -12.405  1.00 98.81           C  
+ATOM   8524  C   SER   561     -53.298  10.538 -13.709  1.00 98.81           C  
+ATOM   8525  O   SER   561     -54.315  10.234 -14.331  1.00 98.81           O  
+ATOM   8526  CB  SER   561     -51.627   9.009 -12.502  1.00 98.81           C  
+ATOM   8527  OG  SER   561     -51.584   8.132 -13.612  1.00 98.81           O  
+ATOM   8533  N   PHE   562     -52.409  11.459 -14.099  1.00 98.79           N  
+ATOM   8534  CA  PHE   562     -52.409  12.117 -15.397  1.00 98.79           C  
+ATOM   8535  C   PHE   562     -50.947  12.433 -15.761  1.00 98.79           C  
+ATOM   8536  O   PHE   562     -50.107  12.571 -14.871  1.00 98.79           O  
+ATOM   8537  CB  PHE   562     -53.327  13.368 -15.356  1.00 98.79           C  
+ATOM   8538  CG  PHE   562     -52.688  14.640 -14.824  1.00 98.79           C  
+ATOM   8539  CD1 PHE   562     -52.502  14.810 -13.437  1.00 98.79           C  
+ATOM   8540  CD2 PHE   562     -52.090  15.558 -15.713  1.00 98.79           C  
+ATOM   8541  CE1 PHE   562     -51.775  15.891 -12.961  1.00 98.79           C  
+ATOM   8542  CE2 PHE   562     -51.365  16.631 -15.218  1.00 98.79           C  
+ATOM   8543  CZ  PHE   562     -51.211  16.800 -13.847  1.00 98.79           C  
+ATOM   8553  N   ASN   563     -50.681  12.585 -17.067  1.00 98.18           N  
+ATOM   8554  CA  ASN   563     -49.382  13.007 -17.587  1.00 98.18           C  
+ATOM   8555  C   ASN   563     -49.601  13.712 -18.945  1.00 98.18           C  
+ATOM   8556  O   ASN   563     -50.270  13.116 -19.793  1.00 98.18           O  
+ATOM   8557  CB  ASN   563     -48.463  11.770 -17.757  1.00 98.18           C  
+ATOM   8558  CG  ASN   563     -46.982  12.152 -17.852  1.00 98.18           C  
+ATOM   8559  ND2 ASN   563     -46.342  11.847 -18.983  1.00 98.18           N  
+ATOM   8560  OD1 ASN   563     -46.421  12.715 -16.915  1.00 98.18           O  
+ATOM   8567  N   PRO   564     -49.029  14.930 -19.150  1.00 97.16           N  
+ATOM   8568  CA  PRO   564     -48.953  15.610 -20.465  1.00 97.16           C  
+ATOM   8569  C   PRO   564     -48.554  14.715 -21.652  1.00 97.16           C  
+ATOM   8570  O   PRO   564     -47.536  14.026 -21.577  1.00 97.16           O  
+ATOM   8571  CB  PRO   564     -47.926  16.730 -20.234  1.00 97.16           C  
+ATOM   8572  CG  PRO   564     -48.115  17.094 -18.775  1.00 97.16           C  
+ATOM   8573  CD  PRO   564     -48.362  15.741 -18.125  1.00 97.16           C  
+ATOM   8581  N   ASN   565     -49.396  14.721 -22.700  1.00 94.45           N  
+ATOM   8582  CA  ASN   565     -49.219  13.913 -23.908  1.00 94.45           C  
+ATOM   8583  C   ASN   565     -47.999  14.385 -24.725  1.00 94.45           C  
+ATOM   8584  O   ASN   565     -47.844  15.585 -24.950  1.00 94.45           O  
+ATOM   8585  CB  ASN   565     -50.507  13.965 -24.768  1.00 94.45           C  
+ATOM   8586  CG  ASN   565     -50.791  12.658 -25.519  1.00 94.45           C  
+ATOM   8587  ND2 ASN   565     -52.024  12.156 -25.424  1.00 94.45           N  
+ATOM   8588  OD1 ASN   565     -49.918  12.119 -26.196  1.00 94.45           O  
+ATOM   8595  N   ALA   566     -47.173  13.418 -25.158  1.00 87.97           N  
+ATOM   8596  CA  ALA   566     -45.968  13.642 -25.959  1.00 87.97           C  
+ATOM   8597  C   ALA   566     -46.244  13.938 -27.447  1.00 87.97           C  
+ATOM   8598  O   ALA   566     -45.316  14.343 -28.146  1.00 87.97           O  
+ATOM   8599  CB  ALA   566     -45.059  12.409 -25.816  1.00 87.97           C  
+ATOM   8605  N   TYR   567     -47.489  13.716 -27.902  1.00 92.12           N  
+ATOM   8606  CA  TYR   567     -47.912  13.830 -29.298  1.00 92.12           C  
+ATOM   8607  C   TYR   567     -48.916  14.977 -29.483  1.00 92.12           C  
+ATOM   8608  O   TYR   567     -49.554  15.406 -28.521  1.00 92.12           O  
+ATOM   8609  CB  TYR   567     -48.538  12.489 -29.727  1.00 92.12           C  
+ATOM   8610  CG  TYR   567     -47.571  11.317 -29.718  1.00 92.12           C  
+ATOM   8611  CD1 TYR   567     -46.831  11.005 -30.877  1.00 92.12           C  
+ATOM   8612  CD2 TYR   567     -47.398  10.541 -28.552  1.00 92.12           C  
+ATOM   8613  CE1 TYR   567     -45.937   9.917 -30.876  1.00 92.12           C  
+ATOM   8614  CE2 TYR   567     -46.503   9.454 -28.549  1.00 92.12           C  
+ATOM   8615  OH  TYR   567     -44.904   8.088 -29.712  1.00 92.12           O  
+ATOM   8616  CZ  TYR   567     -45.772   9.141 -29.712  1.00 92.12           C  
+ATOM   8626  N   SER   568     -49.030  15.428 -30.742  1.00 91.49           N  
+ATOM   8627  CA  SER   568     -49.873  16.542 -31.177  1.00 91.49           C  
+ATOM   8628  C   SER   568     -50.874  16.094 -32.256  1.00 91.49           C  
+ATOM   8629  O   SER   568     -50.686  15.047 -32.880  1.00 91.49           O  
+ATOM   8630  CB  SER   568     -48.959  17.652 -31.732  1.00 91.49           C  
+ATOM   8631  OG  SER   568     -48.320  18.351 -30.683  1.00 91.49           O  
+ATOM   8637  N   ASP   569     -51.912  16.922 -32.465  1.00 91.66           N  
+ATOM   8638  CA  ASP   569     -52.951  16.745 -33.488  1.00 91.66           C  
+ATOM   8639  C   ASP   569     -52.496  17.264 -34.874  1.00 91.66           C  
+ATOM   8640  O   ASP   569     -51.312  17.535 -35.084  1.00 91.66           O  
+ATOM   8641  CB  ASP   569     -54.318  17.347 -33.048  1.00 91.66           C  
+ATOM   8642  CG  ASP   569     -54.306  18.831 -32.655  1.00 91.66           C  
+ATOM   8643  OD1 ASP   569     -53.378  19.547 -33.093  1.00 91.66           O  
+ATOM   8644  OD2 ASP   569     -55.278  19.240 -31.986  1.00 91.66           O  
+ATOM   8649  N   ALA   570     -53.465  17.399 -35.797  1.00 89.67           N  
+ATOM   8650  CA  ALA   570     -53.293  17.919 -37.154  1.00 89.67           C  
+ATOM   8651  C   ALA   570     -52.884  19.403 -37.234  1.00 89.67           C  
+ATOM   8652  O   ALA   570     -52.255  19.778 -38.223  1.00 89.67           O  
+ATOM   8653  CB  ALA   570     -54.595  17.685 -37.935  1.00 89.67           C  
+ATOM   8659  N   SER   571     -53.223  20.209 -36.210  1.00 90.48           N  
+ATOM   8660  CA  SER   571     -52.845  21.623 -36.109  1.00 90.48           C  
+ATOM   8661  C   SER   571     -51.522  21.852 -35.346  1.00 90.48           C  
+ATOM   8662  O   SER   571     -51.142  23.008 -35.164  1.00 90.48           O  
+ATOM   8663  CB  SER   571     -54.031  22.437 -35.543  1.00 90.48           C  
+ATOM   8664  OG  SER   571     -54.277  22.195 -34.173  1.00 90.48           O  
+ATOM   8670  N   GLY   572     -50.839  20.769 -34.930  1.00 88.10           N  
+ATOM   8671  CA  GLY   572     -49.558  20.818 -34.220  1.00 88.10           C  
+ATOM   8672  C   GLY   572     -49.721  21.135 -32.724  1.00 88.10           C  
+ATOM   8673  O   GLY   572     -48.721  21.402 -32.058  1.00 88.10           O  
+ATOM   8677  N   THR   573     -50.957  21.099 -32.200  1.00 91.23           N  
+ATOM   8678  CA  THR   573     -51.301  21.408 -30.817  1.00 91.23           C  
+ATOM   8679  C   THR   573     -51.284  20.102 -29.983  1.00 91.23           C  
+ATOM   8680  O   THR   573     -51.986  19.164 -30.364  1.00 91.23           O  
+ATOM   8681  CB  THR   573     -52.740  21.991 -30.769  1.00 91.23           C  
+ATOM   8682  CG2 THR   573     -53.261  22.330 -29.366  1.00 91.23           C  
+ATOM   8683  OG1 THR   573     -52.790  23.180 -31.536  1.00 91.23           O  
+ATOM   8691  N   PRO   574     -50.484  20.043 -28.887  1.00 92.30           N  
+ATOM   8692  CA  PRO   574     -50.477  18.941 -27.900  1.00 92.30           C  
+ATOM   8693  C   PRO   574     -51.846  18.353 -27.518  1.00 92.30           C  
+ATOM   8694  O   PRO   574     -52.743  19.091 -27.108  1.00 92.30           O  
+ATOM   8695  CB  PRO   574     -49.775  19.566 -26.686  1.00 92.30           C  
+ATOM   8696  CG  PRO   574     -48.744  20.486 -27.311  1.00 92.30           C  
+ATOM   8697  CD  PRO   574     -49.470  21.037 -28.533  1.00 92.30           C  
+ATOM   8705  N   LEU   575     -51.963  17.025 -27.683  1.00 95.14           N  
+ATOM   8706  CA  LEU   575     -53.140  16.218 -27.360  1.00 95.14           C  
+ATOM   8707  C   LEU   575     -53.513  16.263 -25.869  1.00 95.14           C  
+ATOM   8708  O   LEU   575     -52.673  16.581 -25.024  1.00 95.14           O  
+ATOM   8709  CB  LEU   575     -52.860  14.756 -27.780  1.00 95.14           C  
+ATOM   8710  CG  LEU   575     -52.890  14.503 -29.298  1.00 95.14           C  
+ATOM   8711  CD1 LEU   575     -52.393  13.081 -29.630  1.00 95.14           C  
+ATOM   8712  CD2 LEU   575     -54.282  14.780 -29.893  1.00 95.14           C  
+ATOM   8724  N   ALA   576     -54.773  15.887 -25.588  1.00 95.91           N  
+ATOM   8725  CA  ALA   576     -55.334  15.728 -24.246  1.00 95.91           C  
+ATOM   8726  C   ALA   576     -54.486  14.751 -23.399  1.00 95.91           C  
+ATOM   8727  O   ALA   576     -54.190  13.660 -23.894  1.00 95.91           O  
+ATOM   8728  CB  ALA   576     -56.764  15.185 -24.398  1.00 95.91           C  
+ATOM   8734  N   PRO   577     -54.060  15.170 -22.182  1.00 97.82           N  
+ATOM   8735  CA  PRO   577     -53.131  14.389 -21.343  1.00 97.82           C  
+ATOM   8736  C   PRO   577     -53.690  13.009 -20.956  1.00 97.82           C  
+ATOM   8737  O   PRO   577     -54.853  12.915 -20.562  1.00 97.82           O  
+ATOM   8738  CB  PRO   577     -52.904  15.286 -20.113  1.00 97.82           C  
+ATOM   8739  CG  PRO   577     -54.148  16.145 -20.032  1.00 97.82           C  
+ATOM   8740  CD  PRO   577     -54.484  16.392 -21.493  1.00 97.82           C  
+ATOM   8748  N   THR   578     -52.843  11.975 -21.103  1.00 98.41           N  
+ATOM   8749  CA  THR   578     -53.142  10.582 -20.755  1.00 98.41           C  
+ATOM   8750  C   THR   578     -53.531  10.439 -19.268  1.00 98.41           C  
+ATOM   8751  O   THR   578     -52.899  11.087 -18.438  1.00 98.41           O  
+ATOM   8752  CB  THR   578     -51.938   9.643 -21.064  1.00 98.41           C  
+ATOM   8753  CG2 THR   578     -51.358   9.817 -22.476  1.00 98.41           C  
+ATOM   8754  OG1 THR   578     -50.880   9.718 -20.122  1.00 98.41           O  
+ATOM   8762  N   GLU   579     -54.569   9.636 -18.974  1.00 98.75           N  
+ATOM   8763  CA  GLU   579     -55.101   9.437 -17.621  1.00 98.75           C  
+ATOM   8764  C   GLU   579     -54.916   7.979 -17.187  1.00 98.75           C  
+ATOM   8765  O   GLU   579     -55.500   7.102 -17.816  1.00 98.75           O  
+ATOM   8766  CB  GLU   579     -56.607   9.772 -17.571  1.00 98.75           C  
+ATOM   8767  CG  GLU   579     -56.962  11.246 -17.835  1.00 98.75           C  
+ATOM   8768  CD  GLU   579     -58.454  11.545 -17.635  1.00 98.75           C  
+ATOM   8769  OE1 GLU   579     -58.766  12.746 -17.484  1.00 98.75           O  
+ATOM   8770  OE2 GLU   579     -59.265  10.593 -17.624  1.00 98.75           O  
+ATOM   8777  N   GLY   580     -54.183   7.755 -16.085  1.00 98.75           N  
+ATOM   8778  CA  GLY   580     -54.090   6.451 -15.427  1.00 98.75           C  
+ATOM   8779  C   GLY   580     -55.200   6.350 -14.376  1.00 98.75           C  
+ATOM   8780  O   GLY   580     -55.466   7.315 -13.663  1.00 98.75           O  
+ATOM   8784  N   LYS   581     -55.832   5.172 -14.269  1.00 98.90           N  
+ATOM   8785  CA  LYS   581     -56.883   4.858 -13.298  1.00 98.90           C  
+ATOM   8786  C   LYS   581     -56.719   3.391 -12.897  1.00 98.90           C  
+ATOM   8787  O   LYS   581     -56.752   2.530 -13.775  1.00 98.90           O  
+ATOM   8788  CB  LYS   581     -58.285   5.110 -13.903  1.00 98.90           C  
+ATOM   8789  CG  LYS   581     -58.586   6.591 -14.188  1.00 98.90           C  
+ATOM   8790  CD  LYS   581     -59.934   6.823 -14.875  1.00 98.90           C  
+ATOM   8791  CE  LYS   581     -60.077   8.284 -15.326  1.00 98.90           C  
+ATOM   8792  NZ  LYS   581     -61.164   8.454 -16.301  1.00 98.90           N  
+ATOM   8806  N   GLN   582     -56.535   3.138 -11.593  1.00 98.88           N  
+ATOM   8807  CA  GLN   582     -56.243   1.817 -11.042  1.00 98.88           C  
+ATOM   8808  C   GLN   582     -57.275   1.385 -10.005  1.00 98.88           C  
+ATOM   8809  O   GLN   582     -57.659   2.194  -9.166  1.00 98.88           O  
+ATOM   8810  CB  GLN   582     -54.826   1.832 -10.431  1.00 98.88           C  
+ATOM   8811  CG  GLN   582     -54.429   0.587  -9.606  1.00 98.88           C  
+ATOM   8812  CD  GLN   582     -52.967   0.612  -9.174  1.00 98.88           C  
+ATOM   8813  NE2 GLN   582     -52.706   0.929  -7.904  1.00 98.88           N  
+ATOM   8814  OE1 GLN   582     -52.084   0.334  -9.978  1.00 98.88           O  
+ATOM   8823  N   TRP   583     -57.570   0.078 -10.020  1.00 98.92           N  
+ATOM   8824  CA  TRP   583     -58.045  -0.688  -8.873  1.00 98.92           C  
+ATOM   8825  C   TRP   583     -56.944  -1.676  -8.470  1.00 98.92           C  
+ATOM   8826  O   TRP   583     -56.368  -2.330  -9.339  1.00 98.92           O  
+ATOM   8827  CB  TRP   583     -59.336  -1.438  -9.235  1.00 98.92           C  
+ATOM   8828  CG  TRP   583     -60.544  -0.565  -9.354  1.00 98.92           C  
+ATOM   8829  CD1 TRP   583     -61.023  -0.019 -10.494  1.00 98.92           C  
+ATOM   8830  CD2 TRP   583     -61.381  -0.050  -8.276  1.00 98.92           C  
+ATOM   8831  CE2 TRP   583     -62.387   0.787  -8.847  1.00 98.92           C  
+ATOM   8832  CE3 TRP   583     -61.390  -0.202  -6.869  1.00 98.92           C  
+ATOM   8833  NE1 TRP   583     -62.119   0.767 -10.201  1.00 98.92           N  
+ATOM   8834  CH2 TRP   583     -63.342   1.257  -6.666  1.00 98.92           C  
+ATOM   8835  CZ2 TRP   583     -63.357   1.435  -8.062  1.00 98.92           C  
+ATOM   8836  CZ3 TRP   583     -62.361   0.440  -6.072  1.00 98.92           C  
+ATOM   8847  N   GLU   584     -56.679  -1.760  -7.160  1.00 98.93           N  
+ATOM   8848  CA  GLU   584     -55.677  -2.638  -6.566  1.00 98.93           C  
+ATOM   8849  C   GLU   584     -56.263  -3.300  -5.315  1.00 98.93           C  
+ATOM   8850  O   GLU   584     -56.889  -2.623  -4.502  1.00 98.93           O  
+ATOM   8851  CB  GLU   584     -54.375  -1.840  -6.313  1.00 98.93           C  
+ATOM   8852  CG  GLU   584     -53.257  -2.597  -5.563  1.00 98.93           C  
+ATOM   8853  CD  GLU   584     -51.958  -1.793  -5.490  1.00 98.93           C  
+ATOM   8854  OE1 GLU   584     -51.590  -1.393  -4.364  1.00 98.93           O  
+ATOM   8855  OE2 GLU   584     -51.339  -1.606  -6.560  1.00 98.93           O  
+ATOM   8862  N   LEU   585     -56.031  -4.613  -5.198  1.00 98.91           N  
+ATOM   8863  CA  LEU   585     -56.368  -5.450  -4.052  1.00 98.91           C  
+ATOM   8864  C   LEU   585     -55.074  -6.146  -3.632  1.00 98.91           C  
+ATOM   8865  O   LEU   585     -54.423  -6.752  -4.481  1.00 98.91           O  
+ATOM   8866  CB  LEU   585     -57.408  -6.515  -4.472  1.00 98.91           C  
+ATOM   8867  CG  LEU   585     -58.853  -6.000  -4.637  1.00 98.91           C  
+ATOM   8868  CD1 LEU   585     -59.701  -6.971  -5.486  1.00 98.91           C  
+ATOM   8869  CD2 LEU   585     -59.515  -5.707  -3.276  1.00 98.91           C  
+ATOM   8881  N   GLY   586     -54.721  -6.070  -2.344  1.00 98.88           N  
+ATOM   8882  CA  GLY   586     -53.491  -6.686  -1.872  1.00 98.88           C  
+ATOM   8883  C   GLY   586     -53.631  -7.186  -0.440  1.00 98.88           C  
+ATOM   8884  O   GLY   586     -54.658  -7.030   0.218  1.00 98.88           O  
+ATOM   8888  N   LEU   587     -52.536  -7.805   0.009  1.00 98.88           N  
+ATOM   8889  CA  LEU   587     -52.331  -8.396   1.318  1.00 98.88           C  
+ATOM   8890  C   LEU   587     -50.861  -8.177   1.679  1.00 98.88           C  
+ATOM   8891  O   LEU   587     -49.993  -8.411   0.841  1.00 98.88           O  
+ATOM   8892  CB  LEU   587     -52.698  -9.899   1.251  1.00 98.88           C  
+ATOM   8893  CG  LEU   587     -52.553 -10.679   2.578  1.00 98.88           C  
+ATOM   8894  CD1 LEU   587     -53.512 -10.142   3.655  1.00 98.88           C  
+ATOM   8895  CD2 LEU   587     -52.719 -12.197   2.353  1.00 98.88           C  
+ATOM   8907  N   LYS   588     -50.613  -7.756   2.924  1.00 98.87           N  
+ATOM   8908  CA  LYS   588     -49.274  -7.617   3.490  1.00 98.87           C  
+ATOM   8909  C   LYS   588     -49.209  -8.425   4.791  1.00 98.87           C  
+ATOM   8910  O   LYS   588     -50.245  -8.663   5.412  1.00 98.87           O  
+ATOM   8911  CB  LYS   588     -48.954  -6.126   3.718  1.00 98.87           C  
+ATOM   8912  CG  LYS   588     -49.007  -5.292   2.426  1.00 98.87           C  
+ATOM   8913  CD  LYS   588     -48.537  -3.851   2.635  1.00 98.87           C  
+ATOM   8914  CE  LYS   588     -48.549  -3.034   1.338  1.00 98.87           C  
+ATOM   8915  NZ  LYS   588     -48.003  -1.689   1.561  1.00 98.87           N  
+ATOM   8929  N   PHE   589     -47.997  -8.849   5.175  1.00 98.78           N  
+ATOM   8930  CA  PHE   589     -47.781  -9.650   6.375  1.00 98.78           C  
+ATOM   8931  C   PHE   589     -46.379  -9.436   6.950  1.00 98.78           C  
+ATOM   8932  O   PHE   589     -45.397  -9.483   6.211  1.00 98.78           O  
+ATOM   8933  CB  PHE   589     -48.116 -11.137   6.108  1.00 98.78           C  
+ATOM   8934  CG  PHE   589     -47.851 -12.088   7.266  1.00 98.78           C  
+ATOM   8935  CD1 PHE   589     -46.737 -12.953   7.245  1.00 98.78           C  
+ATOM   8936  CD2 PHE   589     -48.650 -12.029   8.427  1.00 98.78           C  
+ATOM   8937  CE1 PHE   589     -46.465 -13.761   8.341  1.00 98.78           C  
+ATOM   8938  CE2 PHE   589     -48.365 -12.847   9.510  1.00 98.78           C  
+ATOM   8939  CZ  PHE   589     -47.280 -13.712   9.466  1.00 98.78           C  
+ATOM   8949  N   GLN   590     -46.334  -9.254   8.276  1.00 98.27           N  
+ATOM   8950  CA  GLN   590     -45.134  -9.188   9.095  1.00 98.27           C  
+ATOM   8951  C   GLN   590     -45.538  -9.563  10.520  1.00 98.27           C  
+ATOM   8952  O   GLN   590     -46.143  -8.739  11.205  1.00 98.27           O  
+ATOM   8953  CB  GLN   590     -44.452  -7.803   8.984  1.00 98.27           C  
+ATOM   8954  CG  GLN   590     -43.351  -7.530  10.038  1.00 98.27           C  
+ATOM   8955  CD  GLN   590     -42.577  -6.236   9.783  1.00 98.27           C  
+ATOM   8956  NE2 GLN   590     -41.282  -6.234  10.109  1.00 98.27           N  
+ATOM   8957  OE1 GLN   590     -43.139  -5.239   9.334  1.00 98.27           O  
+ATOM   8966  N   ALA   591     -45.186 -10.792  10.933  1.00 96.44           N  
+ATOM   8967  CA  ALA   591     -45.387 -11.317  12.285  1.00 96.44           C  
+ATOM   8968  C   ALA   591     -44.688 -10.421  13.337  1.00 96.44           C  
+ATOM   8969  O   ALA   591     -43.511 -10.123  13.133  1.00 96.44           O  
+ATOM   8970  CB  ALA   591     -44.788 -12.731  12.321  1.00 96.44           C  
+ATOM   8976  N   PRO   592     -45.404  -9.971  14.397  1.00 93.02           N  
+ATOM   8977  CA  PRO   592     -44.841  -9.150  15.492  1.00 93.02           C  
+ATOM   8978  C   PRO   592     -43.485  -9.623  16.055  1.00 93.02           C  
+ATOM   8979  O   PRO   592     -43.399 -10.715  16.616  1.00 93.02           O  
+ATOM   8980  CB  PRO   592     -45.950  -9.169  16.557  1.00 93.02           C  
+ATOM   8981  CG  PRO   592     -47.231  -9.258  15.751  1.00 93.02           C  
+ATOM   8982  CD  PRO   592     -46.844 -10.158  14.586  1.00 93.02           C  
+ATOM   8990  N   GLY   593     -42.455  -8.785  15.857  1.00 89.03           N  
+ATOM   8991  CA  GLY   593     -41.089  -9.018  16.324  1.00 89.03           C  
+ATOM   8992  C   GLY   593     -40.187  -9.673  15.263  1.00 89.03           C  
+ATOM   8993  O   GLY   593     -38.988  -9.789  15.516  1.00 89.03           O  
+ATOM   8997  N   SER   594     -40.718 -10.085  14.096  1.00 92.20           N  
+ATOM   8998  CA  SER   594     -39.934 -10.646  12.990  1.00 92.20           C  
+ATOM   8999  C   SER   594     -39.344  -9.540  12.096  1.00 92.20           C  
+ATOM   9000  O   SER   594     -39.963  -8.490  11.916  1.00 92.20           O  
+ATOM   9001  CB  SER   594     -40.788 -11.660  12.190  1.00 92.20           C  
+ATOM   9002  OG  SER   594     -41.638 -11.068  11.224  1.00 92.20           O  
+ATOM   9008  N   ASN   595     -38.180  -9.849  11.505  1.00 93.57           N  
+ATOM   9009  CA  ASN   595     -37.498  -9.027  10.504  1.00 93.57           C  
+ATOM   9010  C   ASN   595     -37.783  -9.571   9.086  1.00 93.57           C  
+ATOM   9011  O   ASN   595     -36.895  -9.584   8.234  1.00 93.57           O  
+ATOM   9012  CB  ASN   595     -35.986  -8.986  10.847  1.00 93.57           C  
+ATOM   9013  CG  ASN   595     -35.224  -7.747  10.357  1.00 93.57           C  
+ATOM   9014  ND2 ASN   595     -33.963  -7.640  10.774  1.00 93.57           N  
+ATOM   9015  OD1 ASN   595     -35.746  -6.906   9.628  1.00 93.57           O  
+ATOM   9022  N   SER   596     -39.031 -10.016   8.865  1.00 97.28           N  
+ATOM   9023  CA  SER   596     -39.510 -10.596   7.616  1.00 97.28           C  
+ATOM   9024  C   SER   596     -40.804  -9.874   7.217  1.00 97.28           C  
+ATOM   9025  O   SER   596     -41.662  -9.652   8.071  1.00 97.28           O  
+ATOM   9026  CB  SER   596     -39.760 -12.101   7.830  1.00 97.28           C  
+ATOM   9027  OG  SER   596     -38.544 -12.789   8.047  1.00 97.28           O  
+ATOM   9033  N   PHE   597     -40.916  -9.523   5.928  1.00 98.49           N  
+ATOM   9034  CA  PHE   597     -42.016  -8.738   5.375  1.00 98.49           C  
+ATOM   9035  C   PHE   597     -42.387  -9.306   4.003  1.00 98.49           C  
+ATOM   9036  O   PHE   597     -41.519  -9.440   3.140  1.00 98.49           O  
+ATOM   9037  CB  PHE   597     -41.580  -7.264   5.296  1.00 98.49           C  
+ATOM   9038  CG  PHE   597     -42.640  -6.264   4.868  1.00 98.49           C  
+ATOM   9039  CD1 PHE   597     -42.843  -5.957   3.506  1.00 98.49           C  
+ATOM   9040  CD2 PHE   597     -43.518  -5.721   5.828  1.00 98.49           C  
+ATOM   9041  CE1 PHE   597     -43.848  -5.071   3.139  1.00 98.49           C  
+ATOM   9042  CE2 PHE   597     -44.523  -4.849   5.440  1.00 98.49           C  
+ATOM   9043  CZ  PHE   597     -44.682  -4.519   4.102  1.00 98.49           C  
+ATOM   9053  N   TYR   598     -43.677  -9.617   3.840  1.00 98.84           N  
+ATOM   9054  CA  TYR   598     -44.240 -10.270   2.663  1.00 98.84           C  
+ATOM   9055  C   TYR   598     -45.371  -9.406   2.098  1.00 98.84           C  
+ATOM   9056  O   TYR   598     -46.078  -8.756   2.869  1.00 98.84           O  
+ATOM   9057  CB  TYR   598     -44.777 -11.657   3.074  1.00 98.84           C  
+ATOM   9058  CG  TYR   598     -43.752 -12.559   3.741  1.00 98.84           C  
+ATOM   9059  CD1 TYR   598     -42.923 -13.391   2.961  1.00 98.84           C  
+ATOM   9060  CD2 TYR   598     -43.609 -12.549   5.144  1.00 98.84           C  
+ATOM   9061  CE1 TYR   598     -41.958 -14.207   3.583  1.00 98.84           C  
+ATOM   9062  CE2 TYR   598     -42.650 -13.368   5.767  1.00 98.84           C  
+ATOM   9063  OH  TYR   598     -40.883 -14.983   5.588  1.00 98.84           O  
+ATOM   9064  CZ  TYR   598     -41.820 -14.196   4.986  1.00 98.84           C  
+ATOM   9074  N   THR   599     -45.535  -9.439   0.767  1.00 98.87           N  
+ATOM   9075  CA  THR   599     -46.629  -8.781   0.055  1.00 98.87           C  
+ATOM   9076  C   THR   599     -47.157  -9.676  -1.081  1.00 98.87           C  
+ATOM   9077  O   THR   599     -46.417 -10.486  -1.642  1.00 98.87           O  
+ATOM   9078  CB  THR   599     -46.237  -7.388  -0.534  1.00 98.87           C  
+ATOM   9079  CG2 THR   599     -45.481  -6.460   0.426  1.00 98.87           C  
+ATOM   9080  OG1 THR   599     -45.558  -7.441  -1.776  1.00 98.87           O  
+ATOM   9088  N   ALA   600     -48.437  -9.457  -1.406  1.00 98.93           N  
+ATOM   9089  CA  ALA   600     -49.142  -9.965  -2.573  1.00 98.93           C  
+ATOM   9090  C   ALA   600     -50.077  -8.844  -3.035  1.00 98.93           C  
+ATOM   9091  O   ALA   600     -50.761  -8.262  -2.195  1.00 98.93           O  
+ATOM   9092  CB  ALA   600     -49.922 -11.236  -2.201  1.00 98.93           C  
+ATOM   9098  N   SER   601     -50.067  -8.527  -4.338  1.00 98.89           N  
+ATOM   9099  CA  SER   601     -50.717  -7.333  -4.873  1.00 98.89           C  
+ATOM   9100  C   SER   601     -51.237  -7.592  -6.291  1.00 98.89           C  
+ATOM   9101  O   SER   601     -50.467  -7.519  -7.248  1.00 98.89           O  
+ATOM   9102  CB  SER   601     -49.725  -6.149  -4.838  1.00 98.89           C  
+ATOM   9103  OG  SER   601     -49.553  -5.666  -3.519  1.00 98.89           O  
+ATOM   9109  N   LEU   602     -52.550  -7.853  -6.394  1.00 98.91           N  
+ATOM   9110  CA  LEU   602     -53.310  -7.850  -7.644  1.00 98.91           C  
+ATOM   9111  C   LEU   602     -53.619  -6.400  -8.051  1.00 98.91           C  
+ATOM   9112  O   LEU   602     -54.010  -5.610  -7.193  1.00 98.91           O  
+ATOM   9113  CB  LEU   602     -54.633  -8.625  -7.441  1.00 98.91           C  
+ATOM   9114  CG  LEU   602     -54.476 -10.159  -7.348  1.00 98.91           C  
+ATOM   9115  CD1 LEU   602     -55.732 -10.818  -6.737  1.00 98.91           C  
+ATOM   9116  CD2 LEU   602     -54.086 -10.782  -8.707  1.00 98.91           C  
+ATOM   9128  N   PHE   603     -53.475  -6.084  -9.346  1.00 98.91           N  
+ATOM   9129  CA  PHE   603     -53.748  -4.751  -9.888  1.00 98.91           C  
+ATOM   9130  C   PHE   603     -54.471  -4.846 -11.239  1.00 98.91           C  
+ATOM   9131  O   PHE   603     -54.419  -5.878 -11.907  1.00 98.91           O  
+ATOM   9132  CB  PHE   603     -52.435  -3.930  -9.954  1.00 98.91           C  
+ATOM   9133  CG  PHE   603     -51.385  -4.375 -10.964  1.00 98.91           C  
+ATOM   9134  CD1 PHE   603     -50.429  -5.353 -10.614  1.00 98.91           C  
+ATOM   9135  CD2 PHE   603     -51.439  -3.923 -12.301  1.00 98.91           C  
+ATOM   9136  CE1 PHE   603     -49.518  -5.804 -11.560  1.00 98.91           C  
+ATOM   9137  CE2 PHE   603     -50.518  -4.387 -13.231  1.00 98.91           C  
+ATOM   9138  CZ  PHE   603     -49.558  -5.319 -12.861  1.00 98.91           C  
+ATOM   9148  N   HIS   604     -55.116  -3.730 -11.605  1.00 98.92           N  
+ATOM   9149  CA  HIS   604     -55.778  -3.492 -12.880  1.00 98.92           C  
+ATOM   9150  C   HIS   604     -55.755  -1.978 -13.121  1.00 98.92           C  
+ATOM   9151  O   HIS   604     -56.574  -1.261 -12.550  1.00 98.92           O  
+ATOM   9152  CB  HIS   604     -57.209  -4.076 -12.875  1.00 98.92           C  
+ATOM   9153  CG  HIS   604     -57.972  -3.874 -14.166  1.00 98.92           C  
+ATOM   9154  CD2 HIS   604     -58.672  -2.792 -14.658  1.00 98.92           C  
+ATOM   9155  ND1 HIS   604     -58.100  -4.862 -15.127  1.00 98.92           N  
+ATOM   9156  CE1 HIS   604     -58.830  -4.354 -16.122  1.00 98.92           C  
+ATOM   9157  NE2 HIS   604     -59.205  -3.098 -15.912  1.00 98.92           N  
+ATOM   9165  N   ILE   605     -54.803  -1.538 -13.953  1.00 98.89           N  
+ATOM   9166  CA  ILE   605     -54.608  -0.160 -14.394  1.00 98.89           C  
+ATOM   9167  C   ILE   605     -55.167  -0.025 -15.820  1.00 98.89           C  
+ATOM   9168  O   ILE   605     -54.977  -0.935 -16.625  1.00 98.89           O  
+ATOM   9169  CB  ILE   605     -53.090   0.202 -14.460  1.00 98.89           C  
+ATOM   9170  CG1 ILE   605     -52.399   0.023 -13.093  1.00 98.89           C  
+ATOM   9171  CG2 ILE   605     -52.814   1.632 -14.988  1.00 98.89           C  
+ATOM   9172  CD1 ILE   605     -50.882  -0.180 -13.177  1.00 98.89           C  
+ATOM   9184  N   THR   606     -55.790   1.124 -16.117  1.00 98.90           N  
+ATOM   9185  CA  THR   606     -56.185   1.519 -17.466  1.00 98.90           C  
+ATOM   9186  C   THR   606     -55.671   2.943 -17.730  1.00 98.90           C  
+ATOM   9187  O   THR   606     -56.068   3.874 -17.030  1.00 98.90           O  
+ATOM   9188  CB  THR   606     -57.724   1.490 -17.658  1.00 98.90           C  
+ATOM   9189  CG2 THR   606     -58.210   1.938 -19.050  1.00 98.90           C  
+ATOM   9190  OG1 THR   606     -58.190   0.170 -17.456  1.00 98.90           O  
+ATOM   9198  N   GLN   607     -54.804   3.070 -18.747  1.00 98.76           N  
+ATOM   9199  CA  GLN   607     -54.330   4.333 -19.296  1.00 98.76           C  
+ATOM   9200  C   GLN   607     -55.226   4.710 -20.483  1.00 98.76           C  
+ATOM   9201  O   GLN   607     -55.184   4.024 -21.501  1.00 98.76           O  
+ATOM   9202  CB  GLN   607     -52.855   4.207 -19.728  1.00 98.76           C  
+ATOM   9203  CG  GLN   607     -52.257   5.543 -20.231  1.00 98.76           C  
+ATOM   9204  CD  GLN   607     -50.791   5.433 -20.658  1.00 98.76           C  
+ATOM   9205  NE2 GLN   607     -50.050   6.538 -20.560  1.00 98.76           N  
+ATOM   9206  OE1 GLN   607     -50.335   4.380 -21.097  1.00 98.76           O  
+ATOM   9215  N   GLU   608     -55.990   5.798 -20.330  1.00 98.50           N  
+ATOM   9216  CA  GLU   608     -56.836   6.386 -21.368  1.00 98.50           C  
+ATOM   9217  C   GLU   608     -56.112   7.551 -22.063  1.00 98.50           C  
+ATOM   9218  O   GLU   608     -55.099   8.037 -21.560  1.00 98.50           O  
+ATOM   9219  CB  GLU   608     -58.146   6.881 -20.723  1.00 98.50           C  
+ATOM   9220  CG  GLU   608     -58.964   5.762 -20.054  1.00 98.50           C  
+ATOM   9221  CD  GLU   608     -60.276   6.295 -19.487  1.00 98.50           C  
+ATOM   9222  OE1 GLU   608     -61.257   6.348 -20.260  1.00 98.50           O  
+ATOM   9223  OE2 GLU   608     -60.276   6.655 -18.290  1.00 98.50           O  
+ATOM   9230  N   ASN   609     -56.673   7.980 -23.207  1.00 97.84           N  
+ATOM   9231  CA  ASN   609     -56.258   9.133 -24.023  1.00 97.84           C  
+ATOM   9232  C   ASN   609     -54.834   9.013 -24.606  1.00 97.84           C  
+ATOM   9233  O   ASN   609     -54.194  10.033 -24.863  1.00 97.84           O  
+ATOM   9234  CB  ASN   609     -56.490  10.479 -23.277  1.00 97.84           C  
+ATOM   9235  CG  ASN   609     -57.946  10.728 -22.880  1.00 97.84           C  
+ATOM   9236  ND2 ASN   609     -58.845  10.816 -23.864  1.00 97.84           N  
+ATOM   9237  OD1 ASN   609     -58.255  10.849 -21.697  1.00 97.84           O  
+ATOM   9244  N   VAL   610     -54.379   7.770 -24.844  1.00 96.98           N  
+ATOM   9245  CA  VAL   610     -53.108   7.450 -25.494  1.00 96.98           C  
+ATOM   9246  C   VAL   610     -53.157   7.848 -26.984  1.00 96.98           C  
+ATOM   9247  O   VAL   610     -54.182   7.647 -27.637  1.00 96.98           O  
+ATOM   9248  CB  VAL   610     -52.790   5.927 -25.384  1.00 96.98           C  
+ATOM   9249  CG1 VAL   610     -51.492   5.489 -26.095  1.00 96.98           C  
+ATOM   9250  CG2 VAL   610     -52.747   5.467 -23.916  1.00 96.98           C  
+ATOM   9260  N   ALA   611     -52.049   8.417 -27.483  1.00 96.81           N  
+ATOM   9261  CA  ALA   611     -51.896   8.840 -28.873  1.00 96.81           C  
+ATOM   9262  C   ALA   611     -51.905   7.646 -29.839  1.00 96.81           C  
+ATOM   9263  O   ALA   611     -51.100   6.727 -29.680  1.00 96.81           O  
+ATOM   9264  CB  ALA   611     -50.590   9.627 -29.000  1.00 96.81           C  
+ATOM   9270  N   SER   612     -52.819   7.692 -30.817  1.00 96.42           N  
+ATOM   9271  CA  SER   612     -53.019   6.643 -31.811  1.00 96.42           C  
+ATOM   9272  C   SER   612     -53.481   7.272 -33.134  1.00 96.42           C  
+ATOM   9273  O   SER   612     -54.113   8.329 -33.125  1.00 96.42           O  
+ATOM   9274  CB  SER   612     -54.031   5.621 -31.250  1.00 96.42           C  
+ATOM   9275  OG  SER   612     -54.141   4.493 -32.091  1.00 96.42           O  
+ATOM   9281  N   LYS   613     -53.156   6.607 -34.251  1.00 95.63           N  
+ATOM   9282  CA  LYS   613     -53.519   7.038 -35.599  1.00 95.63           C  
+ATOM   9283  C   LYS   613     -53.649   5.820 -36.514  1.00 95.63           C  
+ATOM   9284  O   LYS   613     -53.006   4.799 -36.262  1.00 95.63           O  
+ATOM   9285  CB  LYS   613     -52.469   8.039 -36.133  1.00 95.63           C  
+ATOM   9286  CG  LYS   613     -51.089   7.465 -36.507  1.00 95.63           C  
+ATOM   9287  CD  LYS   613     -50.166   8.529 -37.124  1.00 95.63           C  
+ATOM   9288  CE  LYS   613     -48.904   7.932 -37.764  1.00 95.63           C  
+ATOM   9289  NZ  LYS   613     -49.230   7.109 -38.944  1.00 95.63           N  
+ATOM   9303  N   GLU   614     -54.421   5.975 -37.603  1.00 93.74           N  
+ATOM   9304  CA  GLU   614     -54.425   5.016 -38.708  1.00 93.74           C  
+ATOM   9305  C   GLU   614     -53.114   5.142 -39.523  1.00 93.74           C  
+ATOM   9306  O   GLU   614     -52.528   6.228 -39.529  1.00 93.74           O  
+ATOM   9307  CB  GLU   614     -55.668   5.229 -39.593  1.00 93.74           C  
+ATOM   9308  CG  GLU   614     -57.000   5.031 -38.841  1.00 93.74           C  
+ATOM   9309  CD  GLU   614     -58.241   5.153 -39.730  1.00 93.74           C  
+ATOM   9310  OE1 GLU   614     -59.295   5.528 -39.172  1.00 93.74           O  
+ATOM   9311  OE2 GLU   614     -58.136   4.844 -40.938  1.00 93.74           O  
+ATOM   9318  N   PRO   615     -52.654   4.050 -40.184  1.00 91.58           N  
+ATOM   9319  CA  PRO   615     -51.367   4.043 -40.917  1.00 91.58           C  
+ATOM   9320  C   PRO   615     -51.171   5.133 -41.991  1.00 91.58           C  
+ATOM   9321  O   PRO   615     -50.049   5.612 -42.151  1.00 91.58           O  
+ATOM   9322  CB  PRO   615     -51.292   2.634 -41.527  1.00 91.58           C  
+ATOM   9323  CG  PRO   615     -52.149   1.778 -40.613  1.00 91.58           C  
+ATOM   9324  CD  PRO   615     -53.276   2.722 -40.218  1.00 91.58           C  
+ATOM   9332  N   GLN   616     -52.263   5.508 -42.679  1.00 91.06           N  
+ATOM   9333  CA  GLN   616     -52.302   6.534 -43.727  1.00 91.06           C  
+ATOM   9334  C   GLN   616     -52.391   7.987 -43.212  1.00 91.06           C  
+ATOM   9335  O   GLN   616     -52.063   8.894 -43.978  1.00 91.06           O  
+ATOM   9336  CB  GLN   616     -53.372   6.206 -44.811  1.00 91.06           C  
+ATOM   9337  CG  GLN   616     -54.417   5.098 -44.521  1.00 91.06           C  
+ATOM   9338  CD  GLN   616     -55.408   5.394 -43.390  1.00 91.06           C  
+ATOM   9339  NE2 GLN   616     -56.327   4.459 -43.143  1.00 91.06           N  
+ATOM   9340  OE1 GLN   616     -55.347   6.434 -42.742  1.00 91.06           O  
+ATOM   9349  N   ASP   617     -52.786   8.195 -41.942  1.00 90.98           N  
+ATOM   9350  CA  ASP   617     -52.777   9.504 -41.272  1.00 90.98           C  
+ATOM   9351  C   ASP   617     -51.355   9.946 -40.895  1.00 90.98           C  
+ATOM   9352  O   ASP   617     -50.506   9.107 -40.595  1.00 90.98           O  
+ATOM   9353  CB  ASP   617     -53.674   9.555 -40.011  1.00 90.98           C  
+ATOM   9354  CG  ASP   617     -55.145   9.202 -40.241  1.00 90.98           C  
+ATOM   9355  OD1 ASP   617     -55.642   9.470 -41.357  1.00 90.98           O  
+ATOM   9356  OD2 ASP   617     -55.772   8.759 -39.253  1.00 90.98           O  
+ATOM   9361  N   ASN   618     -51.150  11.273 -40.887  1.00 89.65           N  
+ATOM   9362  CA  ASN   618     -49.896  11.938 -40.505  1.00 89.65           C  
+ATOM   9363  C   ASN   618     -50.001  12.623 -39.126  1.00 89.65           C  
+ATOM   9364  O   ASN   618     -49.029  13.248 -38.703  1.00 89.65           O  
+ATOM   9365  CB  ASN   618     -49.518  12.976 -41.592  1.00 89.65           C  
+ATOM   9366  CG  ASN   618     -49.254  12.373 -42.979  1.00 89.65           C  
+ATOM   9367  ND2 ASN   618     -49.535  13.140 -44.034  1.00 89.65           N  
+ATOM   9368  OD1 ASN   618     -48.784  11.244 -43.102  1.00 89.65           O  
+ATOM   9375  N   PHE   619     -51.159  12.505 -38.456  1.00 89.76           N  
+ATOM   9376  CA  PHE   619     -51.475  13.150 -37.181  1.00 89.76           C  
+ATOM   9377  C   PHE   619     -52.072  12.120 -36.212  1.00 89.76           C  
+ATOM   9378  O   PHE   619     -52.672  11.140 -36.653  1.00 89.76           O  
+ATOM   9379  CB  PHE   619     -52.447  14.322 -37.448  1.00 89.76           C  
+ATOM   9380  CG  PHE   619     -53.847  13.956 -37.923  1.00 89.76           C  
+ATOM   9381  CD1 PHE   619     -54.079  13.668 -39.286  1.00 89.76           C  
+ATOM   9382  CD2 PHE   619     -54.887  13.741 -36.992  1.00 89.76           C  
+ATOM   9383  CE1 PHE   619     -55.327  13.222 -39.700  1.00 89.76           C  
+ATOM   9384  CE2 PHE   619     -56.129  13.298 -37.428  1.00 89.76           C  
+ATOM   9385  CZ  PHE   619     -56.347  13.042 -38.776  1.00 89.76           C  
+ATOM   9395  N   TYR   620     -51.915  12.393 -34.907  1.00 95.46           N  
+ATOM   9396  CA  TYR   620     -52.406  11.550 -33.817  1.00 95.46           C  
+ATOM   9397  C   TYR   620     -53.693  12.113 -33.204  1.00 95.46           C  
+ATOM   9398  O   TYR   620     -53.922  13.321 -33.233  1.00 95.46           O  
+ATOM   9399  CB  TYR   620     -51.303  11.416 -32.750  1.00 95.46           C  
+ATOM   9400  CG  TYR   620     -50.103  10.606 -33.203  1.00 95.46           C  
+ATOM   9401  CD1 TYR   620     -50.082   9.210 -33.006  1.00 95.46           C  
+ATOM   9402  CD2 TYR   620     -49.011  11.238 -33.834  1.00 95.46           C  
+ATOM   9403  CE1 TYR   620     -48.976   8.450 -33.431  1.00 95.46           C  
+ATOM   9404  CE2 TYR   620     -47.908  10.477 -34.266  1.00 95.46           C  
+ATOM   9405  OH  TYR   620     -46.821   8.344 -34.480  1.00 95.46           O  
+ATOM   9406  CZ  TYR   620     -47.889   9.083 -34.063  1.00 95.46           C  
+ATOM   9416  N   THR   621     -54.493  11.200 -32.636  1.00 95.45           N  
+ATOM   9417  CA  THR   621     -55.708  11.481 -31.878  1.00 95.45           C  
+ATOM   9418  C   THR   621     -55.651  10.699 -30.549  1.00 95.45           C  
+ATOM   9419  O   THR   621     -55.099   9.599 -30.495  1.00 95.45           O  
+ATOM   9420  CB  THR   621     -56.982  11.073 -32.672  1.00 95.45           C  
+ATOM   9421  CG2 THR   621     -57.089  11.734 -34.055  1.00 95.45           C  
+ATOM   9422  OG1 THR   621     -57.132   9.674 -32.819  1.00 95.45           O  
+ATOM   9430  N   SER   622     -56.217  11.299 -29.491  1.00 95.76           N  
+ATOM   9431  CA  SER   622     -56.227  10.776 -28.123  1.00 95.76           C  
+ATOM   9432  C   SER   622     -57.408   9.814 -27.864  1.00 95.76           C  
+ATOM   9433  O   SER   622     -58.171  10.021 -26.919  1.00 95.76           O  
+ATOM   9434  CB  SER   622     -56.155  11.981 -27.158  1.00 95.76           C  
+ATOM   9435  OG  SER   622     -57.301  12.807 -27.236  1.00 95.76           O  
+ATOM   9441  N   VAL   623     -57.532   8.782 -28.715  1.00 95.30           N  
+ATOM   9442  CA  VAL   623     -58.595   7.769 -28.671  1.00 95.30           C  
+ATOM   9443  C   VAL   623     -58.080   6.381 -28.236  1.00 95.30           C  
+ATOM   9444  O   VAL   623     -58.902   5.503 -27.966  1.00 95.30           O  
+ATOM   9445  CB  VAL   623     -59.264   7.604 -30.066  1.00 95.30           C  
+ATOM   9446  CG1 VAL   623     -59.886   8.922 -30.558  1.00 95.30           C  
+ATOM   9447  CG2 VAL   623     -58.364   6.977 -31.152  1.00 95.30           C  
+ATOM   9457  N   GLY   624     -56.749   6.197 -28.185  1.00 97.44           N  
+ATOM   9458  CA  GLY   624     -56.106   4.942 -27.810  1.00 97.44           C  
+ATOM   9459  C   GLY   624     -56.229   4.690 -26.301  1.00 97.44           C  
+ATOM   9460  O   GLY   624     -56.458   5.611 -25.513  1.00 97.44           O  
+ATOM   9464  N   GLU   625     -56.039   3.424 -25.910  1.00 98.79           N  
+ATOM   9465  CA  GLU   625     -56.131   2.967 -24.529  1.00 98.79           C  
+ATOM   9466  C   GLU   625     -55.252   1.721 -24.349  1.00 98.79           C  
+ATOM   9467  O   GLU   625     -55.232   0.856 -25.226  1.00 98.79           O  
+ATOM   9468  CB  GLU   625     -57.614   2.715 -24.174  1.00 98.79           C  
+ATOM   9469  CG  GLU   625     -57.904   2.345 -22.706  1.00 98.79           C  
+ATOM   9470  CD  GLU   625     -59.384   2.026 -22.500  1.00 98.79           C  
+ATOM   9471  OE1 GLU   625     -59.680   0.845 -22.212  1.00 98.79           O  
+ATOM   9472  OE2 GLU   625     -60.201   2.960 -22.658  1.00 98.79           O  
+ATOM   9479  N   VAL   626     -54.560   1.660 -23.202  1.00 98.75           N  
+ATOM   9480  CA  VAL   626     -53.737   0.531 -22.774  1.00 98.75           C  
+ATOM   9481  C   VAL   626     -54.192   0.117 -21.369  1.00 98.75           C  
+ATOM   9482  O   VAL   626     -54.212   0.957 -20.473  1.00 98.75           O  
+ATOM   9483  CB  VAL   626     -52.225   0.908 -22.714  1.00 98.75           C  
+ATOM   9484  CG1 VAL   626     -51.324  -0.149 -22.033  1.00 98.75           C  
+ATOM   9485  CG2 VAL   626     -51.673   1.198 -24.117  1.00 98.75           C  
+ATOM   9495  N   ARG   627     -54.504  -1.174 -21.195  1.00 98.87           N  
+ATOM   9496  CA  ARG   627     -54.817  -1.781 -19.903  1.00 98.87           C  
+ATOM   9497  C   ARG   627     -53.650  -2.682 -19.497  1.00 98.87           C  
+ATOM   9498  O   ARG   627     -53.210  -3.481 -20.321  1.00 98.87           O  
+ATOM   9499  CB  ARG   627     -56.149  -2.551 -20.030  1.00 98.87           C  
+ATOM   9500  CG  ARG   627     -56.669  -3.288 -18.776  1.00 98.87           C  
+ATOM   9501  CD  ARG   627     -56.151  -4.727 -18.577  1.00 98.87           C  
+ATOM   9502  NE  ARG   627     -56.620  -5.632 -19.642  1.00 98.87           N  
+ATOM   9503  NH1 ARG   627     -54.566  -6.654 -20.180  1.00 98.87           N  
+ATOM   9504  NH2 ARG   627     -56.492  -7.277 -21.267  1.00 98.87           N  
+ATOM   9505  CZ  ARG   627     -55.887  -6.513 -20.350  1.00 98.87           C  
+ATOM   9519  N   SER   628     -53.228  -2.582 -18.228  1.00 98.92           N  
+ATOM   9520  CA  SER   628     -52.243  -3.460 -17.606  1.00 98.92           C  
+ATOM   9521  C   SER   628     -52.821  -4.013 -16.300  1.00 98.92           C  
+ATOM   9522  O   SER   628     -53.138  -3.237 -15.404  1.00 98.92           O  
+ATOM   9523  CB  SER   628     -50.935  -2.690 -17.362  1.00 98.92           C  
+ATOM   9524  OG  SER   628     -49.934  -3.562 -16.877  1.00 98.92           O  
+ATOM   9530  N   GLN   629     -52.915  -5.344 -16.213  1.00 98.87           N  
+ATOM   9531  CA  GLN   629     -53.379  -6.079 -15.040  1.00 98.87           C  
+ATOM   9532  C   GLN   629     -52.382  -7.200 -14.730  1.00 98.87           C  
+ATOM   9533  O   GLN   629     -51.685  -7.659 -15.633  1.00 98.87           O  
+ATOM   9534  CB  GLN   629     -54.803  -6.613 -15.314  1.00 98.87           C  
+ATOM   9535  CG  GLN   629     -54.902  -7.657 -16.453  1.00 98.87           C  
+ATOM   9536  CD  GLN   629     -56.335  -8.029 -16.837  1.00 98.87           C  
+ATOM   9537  NE2 GLN   629     -56.478  -8.839 -17.888  1.00 98.87           N  
+ATOM   9538  OE1 GLN   629     -57.299  -7.597 -16.208  1.00 98.87           O  
+ATOM   9547  N   GLY   630     -52.327  -7.638 -13.466  1.00 98.84           N  
+ATOM   9548  CA  GLY   630     -51.363  -8.666 -13.102  1.00 98.84           C  
+ATOM   9549  C   GLY   630     -51.307  -8.885 -11.594  1.00 98.84           C  
+ATOM   9550  O   GLY   630     -52.165  -8.416 -10.847  1.00 98.84           O  
+ATOM   9554  N   LEU   631     -50.267  -9.624 -11.182  1.00 98.91           N  
+ATOM   9555  CA  LEU   631     -49.932  -9.964  -9.803  1.00 98.91           C  
+ATOM   9556  C   LEU   631     -48.464  -9.599  -9.549  1.00 98.91           C  
+ATOM   9557  O   LEU   631     -47.622  -9.808 -10.420  1.00 98.91           O  
+ATOM   9558  CB  LEU   631     -50.180 -11.479  -9.588  1.00 98.91           C  
+ATOM   9559  CG  LEU   631     -49.790 -12.060  -8.204  1.00 98.91           C  
+ATOM   9560  CD1 LEU   631     -50.514 -11.364  -7.029  1.00 98.91           C  
+ATOM   9561  CD2 LEU   631     -49.960 -13.594  -8.179  1.00 98.91           C  
+ATOM   9573  N   GLU   632     -48.187  -9.112  -8.335  1.00 98.96           N  
+ATOM   9574  CA  GLU   632     -46.846  -8.875  -7.812  1.00 98.96           C  
+ATOM   9575  C   GLU   632     -46.745  -9.539  -6.442  1.00 98.96           C  
+ATOM   9576  O   GLU   632     -47.614  -9.319  -5.601  1.00 98.96           O  
+ATOM   9577  CB  GLU   632     -46.601  -7.363  -7.685  1.00 98.96           C  
+ATOM   9578  CG  GLU   632     -46.382  -6.680  -9.044  1.00 98.96           C  
+ATOM   9579  CD  GLU   632     -46.316  -5.159  -8.952  1.00 98.96           C  
+ATOM   9580  OE1 GLU   632     -46.292  -4.542 -10.035  1.00 98.96           O  
+ATOM   9581  OE2 GLU   632     -46.333  -4.616  -7.826  1.00 98.96           O  
+ATOM   9588  N   LEU   633     -45.670 -10.308  -6.240  1.00 98.94           N  
+ATOM   9589  CA  LEU   633     -45.312 -10.918  -4.966  1.00 98.94           C  
+ATOM   9590  C   LEU   633     -43.928 -10.399  -4.566  1.00 98.94           C  
+ATOM   9591  O   LEU   633     -43.062 -10.250  -5.430  1.00 98.94           O  
+ATOM   9592  CB  LEU   633     -45.278 -12.457  -5.109  1.00 98.94           C  
+ATOM   9593  CG  LEU   633     -46.615 -13.119  -5.519  1.00 98.94           C  
+ATOM   9594  CD1 LEU   633     -46.426 -14.626  -5.793  1.00 98.94           C  
+ATOM   9595  CD2 LEU   633     -47.743 -12.850  -4.502  1.00 98.94           C  
+ATOM   9607  N   GLU   634     -43.742 -10.169  -3.259  1.00 98.91           N  
+ATOM   9608  CA  GLU   634     -42.468  -9.768  -2.667  1.00 98.91           C  
+ATOM   9609  C   GLU   634     -42.312 -10.513  -1.336  1.00 98.91           C  
+ATOM   9610  O   GLU   634     -43.308 -10.754  -0.653  1.00 98.91           O  
+ATOM   9611  CB  GLU   634     -42.445  -8.234  -2.495  1.00 98.91           C  
+ATOM   9612  CG  GLU   634     -41.025  -7.643  -2.385  1.00 98.91           C  
+ATOM   9613  CD  GLU   634     -40.995  -6.111  -2.413  1.00 98.91           C  
+ATOM   9614  OE1 GLU   634     -39.884  -5.576  -2.614  1.00 98.91           O  
+ATOM   9615  OE2 GLU   634     -42.068  -5.486  -2.254  1.00 98.91           O  
+ATOM   9622  N   ALA   635     -41.068 -10.885  -1.003  1.00 98.80           N  
+ATOM   9623  CA  ALA   635     -40.765 -11.722   0.151  1.00 98.80           C  
+ATOM   9624  C   ALA   635     -39.351 -11.438   0.658  1.00 98.80           C  
+ATOM   9625  O   ALA   635     -38.410 -12.126   0.266  1.00 98.80           O  
+ATOM   9626  CB  ALA   635     -40.965 -13.204  -0.221  1.00 98.80           C  
+ATOM   9632  N   HIS   636     -39.239 -10.449   1.558  1.00 98.43           N  
+ATOM   9633  CA  HIS   636     -38.064 -10.256   2.403  1.00 98.43           C  
+ATOM   9634  C   HIS   636     -38.157 -11.219   3.591  1.00 98.43           C  
+ATOM   9635  O   HIS   636     -39.159 -11.198   4.306  1.00 98.43           O  
+ATOM   9636  CB  HIS   636     -37.973  -8.791   2.867  1.00 98.43           C  
+ATOM   9637  CG  HIS   636     -37.535  -7.849   1.774  1.00 98.43           C  
+ATOM   9638  CD2 HIS   636     -36.296  -7.332   1.470  1.00 98.43           C  
+ATOM   9639  ND1 HIS   636     -38.399  -7.325   0.827  1.00 98.43           N  
+ATOM   9640  CE1 HIS   636     -37.669  -6.556   0.013  1.00 98.43           C  
+ATOM   9641  NE2 HIS   636     -36.383  -6.519   0.340  1.00 98.43           N  
+ATOM   9649  N   THR   637     -37.130 -12.061   3.755  1.00 97.42           N  
+ATOM   9650  CA  THR   637     -37.090 -13.100   4.776  1.00 97.42           C  
+ATOM   9651  C   THR   637     -35.693 -13.108   5.404  1.00 97.42           C  
+ATOM   9652  O   THR   637     -34.741 -13.540   4.757  1.00 97.42           O  
+ATOM   9653  CB  THR   637     -37.384 -14.505   4.178  1.00 97.42           C  
+ATOM   9654  CG2 THR   637     -37.304 -15.663   5.190  1.00 97.42           C  
+ATOM   9655  OG1 THR   637     -38.677 -14.524   3.610  1.00 97.42           O  
+ATOM   9663  N   GLN   638     -35.597 -12.635   6.654  1.00 92.50           N  
+ATOM   9664  CA  GLN   638     -34.368 -12.686   7.439  1.00 92.50           C  
+ATOM   9665  C   GLN   638     -34.621 -13.663   8.589  1.00 92.50           C  
+ATOM   9666  O   GLN   638     -35.217 -13.287   9.598  1.00 92.50           O  
+ATOM   9667  CB  GLN   638     -33.971 -11.274   7.915  1.00 92.50           C  
+ATOM   9668  CG  GLN   638     -33.759 -10.284   6.751  1.00 92.50           C  
+ATOM   9669  CD  GLN   638     -33.293  -8.904   7.213  1.00 92.50           C  
+ATOM   9670  NE2 GLN   638     -33.825  -7.852   6.593  1.00 92.50           N  
+ATOM   9671  OE1 GLN   638     -32.441  -8.783   8.091  1.00 92.50           O  
+ATOM   9680  N   LEU   639     -34.185 -14.918   8.380  1.00 89.16           N  
+ATOM   9681  CA  LEU   639     -34.279 -16.033   9.332  1.00 89.16           C  
+ATOM   9682  C   LEU   639     -33.497 -15.777  10.634  1.00 89.16           C  
+ATOM   9683  O   LEU   639     -33.881 -16.280  11.689  1.00 89.16           O  
+ATOM   9684  CB  LEU   639     -33.739 -17.316   8.655  1.00 89.16           C  
+ATOM   9685  CG  LEU   639     -34.534 -17.785   7.416  1.00 89.16           C  
+ATOM   9686  CD1 LEU   639     -33.800 -18.937   6.696  1.00 89.16           C  
+ATOM   9687  CD2 LEU   639     -35.993 -18.149   7.768  1.00 89.16           C  
+ATOM   9699  N   SER   640     -32.424 -14.988  10.506  1.00 87.25           N  
+ATOM   9700  CA  SER   640     -31.487 -14.561  11.534  1.00 87.25           C  
+ATOM   9701  C   SER   640     -30.605 -13.454  10.934  1.00 87.25           C  
+ATOM   9702  O   SER   640     -30.608 -13.253   9.717  1.00 87.25           O  
+ATOM   9703  CB  SER   640     -30.691 -15.778  12.064  1.00 87.25           C  
+ATOM   9704  OG  SER   640     -29.999 -16.460  11.035  1.00 87.25           O  
+ATOM   9710  N   ASP   641     -29.858 -12.752  11.801  1.00 87.06           N  
+ATOM   9711  CA  ASP   641     -28.961 -11.640  11.441  1.00 87.06           C  
+ATOM   9712  C   ASP   641     -27.853 -12.033  10.439  1.00 87.06           C  
+ATOM   9713  O   ASP   641     -27.384 -11.173   9.695  1.00 87.06           O  
+ATOM   9714  CB  ASP   641     -28.317 -10.951  12.673  1.00 87.06           C  
+ATOM   9715  CG  ASP   641     -29.259 -10.633  13.844  1.00 87.06           C  
+ATOM   9716  OD1 ASP   641     -30.487 -10.557  13.622  1.00 87.06           O  
+ATOM   9717  OD2 ASP   641     -28.716 -10.414  14.949  1.00 87.06           O  
+ATOM   9722  N   ASN   642     -27.476 -13.324  10.436  1.00 94.62           N  
+ATOM   9723  CA  ASN   642     -26.441 -13.899   9.581  1.00 94.62           C  
+ATOM   9724  C   ASN   642     -26.958 -14.458   8.237  1.00 94.62           C  
+ATOM   9725  O   ASN   642     -26.132 -14.954   7.477  1.00 94.62           O  
+ATOM   9726  CB  ASN   642     -25.619 -14.929  10.404  1.00 94.62           C  
+ATOM   9727  CG  ASN   642     -26.289 -16.267  10.766  1.00 94.62           C  
+ATOM   9728  ND2 ASN   642     -25.755 -16.943  11.783  1.00 94.62           N  
+ATOM   9729  OD1 ASN   642     -27.255 -16.705  10.148  1.00 94.62           O  
+ATOM   9736  N   LEU   643     -28.277 -14.412   7.966  1.00 97.45           N  
+ATOM   9737  CA  LEU   643     -28.860 -14.965   6.742  1.00 97.45           C  
+ATOM   9738  C   LEU   643     -30.077 -14.146   6.304  1.00 97.45           C  
+ATOM   9739  O   LEU   643     -31.139 -14.236   6.920  1.00 97.45           O  
+ATOM   9740  CB  LEU   643     -29.162 -16.474   6.912  1.00 97.45           C  
+ATOM   9741  CG  LEU   643     -29.756 -17.172   5.662  1.00 97.45           C  
+ATOM   9742  CD1 LEU   643     -28.938 -16.930   4.373  1.00 97.45           C  
+ATOM   9743  CD2 LEU   643     -29.978 -18.674   5.922  1.00 97.45           C  
+ATOM   9755  N   LYS   644     -29.878 -13.385   5.219  1.00 97.94           N  
+ATOM   9756  CA  LYS   644     -30.862 -12.505   4.602  1.00 97.94           C  
+ATOM   9757  C   LYS   644     -31.263 -13.104   3.248  1.00 97.94           C  
+ATOM   9758  O   LYS   644     -30.395 -13.579   2.516  1.00 97.94           O  
+ATOM   9759  CB  LYS   644     -30.212 -11.124   4.369  1.00 97.94           C  
+ATOM   9760  CG  LYS   644     -29.647 -10.442   5.637  1.00 97.94           C  
+ATOM   9761  CD  LYS   644     -28.603  -9.344   5.353  1.00 97.94           C  
+ATOM   9762  CE  LYS   644     -27.381  -9.861   4.570  1.00 97.94           C  
+ATOM   9763  NZ  LYS   644     -26.232  -8.946   4.633  1.00 97.94           N  
+ATOM   9777  N   LEU   645     -32.560 -13.025   2.927  1.00 98.35           N  
+ATOM   9778  CA  LEU   645     -33.117 -13.355   1.618  1.00 98.35           C  
+ATOM   9779  C   LEU   645     -34.068 -12.233   1.189  1.00 98.35           C  
+ATOM   9780  O   LEU   645     -34.701 -11.593   2.031  1.00 98.35           O  
+ATOM   9781  CB  LEU   645     -33.883 -14.702   1.631  1.00 98.35           C  
+ATOM   9782  CG  LEU   645     -33.017 -15.970   1.783  1.00 98.35           C  
+ATOM   9783  CD1 LEU   645     -32.664 -16.267   3.255  1.00 98.35           C  
+ATOM   9784  CD2 LEU   645     -33.697 -17.182   1.116  1.00 98.35           C  
+ATOM   9796  N   LEU   646     -34.181 -12.071  -0.134  1.00 97.83           N  
+ATOM   9797  CA  LEU   646     -35.160 -11.218  -0.791  1.00 97.83           C  
+ATOM   9798  C   LEU   646     -35.565 -11.930  -2.090  1.00 97.83           C  
+ATOM   9799  O   LEU   646     -34.698 -12.299  -2.883  1.00 97.83           O  
+ATOM   9800  CB  LEU   646     -34.607  -9.773  -0.934  1.00 97.83           C  
+ATOM   9801  CG  LEU   646     -33.474  -9.566  -1.968  1.00 97.83           C  
+ATOM   9802  CD1 LEU   646     -34.027  -9.308  -3.383  1.00 97.83           C  
+ATOM   9803  CD2 LEU   646     -32.491  -8.455  -1.553  1.00 97.83           C  
+ATOM   9815  N   GLY   647     -36.873 -12.155  -2.256  1.00 98.78           N  
+ATOM   9816  CA  GLY   647     -37.448 -12.846  -3.404  1.00 98.78           C  
+ATOM   9817  C   GLY   647     -38.585 -12.003  -3.973  1.00 98.78           C  
+ATOM   9818  O   GLY   647     -39.153 -11.151  -3.285  1.00 98.78           O  
+ATOM   9822  N   SER   648     -38.932 -12.275  -5.240  1.00 98.91           N  
+ATOM   9823  CA  SER   648     -40.034 -11.626  -5.937  1.00 98.91           C  
+ATOM   9824  C   SER   648     -40.540 -12.483  -7.107  1.00 98.91           C  
+ATOM   9825  O   SER   648     -39.802 -13.305  -7.652  1.00 98.91           O  
+ATOM   9826  CB  SER   648     -39.632 -10.185  -6.344  1.00 98.91           C  
+ATOM   9827  OG  SER   648     -39.009 -10.080  -7.611  1.00 98.91           O  
+ATOM   9833  N   TYR   649     -41.797 -12.225  -7.487  1.00 98.95           N  
+ATOM   9834  CA  TYR   649     -42.441 -12.746  -8.686  1.00 98.95           C  
+ATOM   9835  C   TYR   649     -43.358 -11.658  -9.250  1.00 98.95           C  
+ATOM   9836  O   TYR   649     -43.940 -10.888  -8.486  1.00 98.95           O  
+ATOM   9837  CB  TYR   649     -43.177 -14.072  -8.380  1.00 98.95           C  
+ATOM   9838  CG  TYR   649     -44.062 -14.598  -9.500  1.00 98.95           C  
+ATOM   9839  CD1 TYR   649     -45.442 -14.298  -9.519  1.00 98.95           C  
+ATOM   9840  CD2 TYR   649     -43.501 -15.360 -10.545  1.00 98.95           C  
+ATOM   9841  CE1 TYR   649     -46.252 -14.753 -10.578  1.00 98.95           C  
+ATOM   9842  CE2 TYR   649     -44.311 -15.821 -11.601  1.00 98.95           C  
+ATOM   9843  OH  TYR   649     -46.476 -15.975 -12.631  1.00 98.95           O  
+ATOM   9844  CZ  TYR   649     -45.687 -15.519 -11.616  1.00 98.95           C  
+ATOM   9854  N   THR   650     -43.477 -11.634 -10.583  1.00 98.95           N  
+ATOM   9855  CA  THR   650     -44.357 -10.734 -11.313  1.00 98.95           C  
+ATOM   9856  C   THR   650     -45.069 -11.505 -12.432  1.00 98.95           C  
+ATOM   9857  O   THR   650     -44.434 -12.281 -13.148  1.00 98.95           O  
+ATOM   9858  CB  THR   650     -43.571  -9.574 -11.977  1.00 98.95           C  
+ATOM   9859  CG2 THR   650     -44.450  -8.517 -12.669  1.00 98.95           C  
+ATOM   9860  OG1 THR   650     -42.789  -8.912 -11.006  1.00 98.95           O  
+ATOM   9868  N   TYR   651     -46.364 -11.214 -12.583  1.00 98.95           N  
+ATOM   9869  CA  TYR   651     -47.161 -11.481 -13.771  1.00 98.95           C  
+ATOM   9870  C   TYR   651     -47.691 -10.125 -14.257  1.00 98.95           C  
+ATOM   9871  O   TYR   651     -48.166  -9.350 -13.429  1.00 98.95           O  
+ATOM   9872  CB  TYR   651     -48.295 -12.465 -13.415  1.00 98.95           C  
+ATOM   9873  CG  TYR   651     -49.300 -12.726 -14.526  1.00 98.95           C  
+ATOM   9874  CD1 TYR   651     -50.640 -12.307 -14.397  1.00 98.95           C  
+ATOM   9875  CD2 TYR   651     -48.889 -13.383 -15.703  1.00 98.95           C  
+ATOM   9876  CE1 TYR   651     -51.558 -12.534 -15.442  1.00 98.95           C  
+ATOM   9877  CE2 TYR   651     -49.807 -13.623 -16.743  1.00 98.95           C  
+ATOM   9878  OH  TYR   651     -52.027 -13.426 -17.628  1.00 98.95           O  
+ATOM   9879  CZ  TYR   651     -51.142 -13.196 -16.615  1.00 98.95           C  
+ATOM   9889  N   THR   652     -47.598  -9.857 -15.570  1.00 98.90           N  
+ATOM   9890  CA  THR   652     -48.068  -8.609 -16.175  1.00 98.90           C  
+ATOM   9891  C   THR   652     -48.703  -8.913 -17.540  1.00 98.90           C  
+ATOM   9892  O   THR   652     -47.998  -9.070 -18.536  1.00 98.90           O  
+ATOM   9893  CB  THR   652     -46.928  -7.560 -16.356  1.00 98.90           C  
+ATOM   9894  CG2 THR   652     -47.334  -6.255 -17.074  1.00 98.90           C  
+ATOM   9895  OG1 THR   652     -46.420  -7.185 -15.091  1.00 98.90           O  
+ATOM   9903  N   ASP   653     -50.041  -8.956 -17.558  1.00 98.82           N  
+ATOM   9904  CA  ASP   653     -50.854  -8.973 -18.767  1.00 98.82           C  
+ATOM   9905  C   ASP   653     -51.159  -7.513 -19.139  1.00 98.82           C  
+ATOM   9906  O   ASP   653     -52.061  -6.916 -18.552  1.00 98.82           O  
+ATOM   9907  CB  ASP   653     -52.145  -9.800 -18.553  1.00 98.82           C  
+ATOM   9908  CG  ASP   653     -53.039  -9.908 -19.793  1.00 98.82           C  
+ATOM   9909  OD1 ASP   653     -52.478 -10.069 -20.900  1.00 98.82           O  
+ATOM   9910  OD2 ASP   653     -54.275  -9.894 -19.604  1.00 98.82           O  
+ATOM   9915  N   ILE   654     -50.401  -6.973 -20.104  1.00 98.82           N  
+ATOM   9916  CA  ILE   654     -50.622  -5.641 -20.662  1.00 98.82           C  
+ATOM   9917  C   ILE   654     -51.016  -5.757 -22.145  1.00 98.82           C  
+ATOM   9918  O   ILE   654     -50.490  -6.619 -22.848  1.00 98.82           O  
+ATOM   9919  CB  ILE   654     -49.393  -4.709 -20.452  1.00 98.82           C  
+ATOM   9920  CG1 ILE   654     -49.678  -3.255 -20.891  1.00 98.82           C  
+ATOM   9921  CG2 ILE   654     -48.081  -5.235 -21.067  1.00 98.82           C  
+ATOM   9922  CD1 ILE   654     -48.646  -2.232 -20.398  1.00 98.82           C  
+ATOM   9934  N   THR   655     -51.990  -4.929 -22.562  1.00 98.89           N  
+ATOM   9935  CA  THR   655     -52.673  -5.025 -23.852  1.00 98.89           C  
+ATOM   9936  C   THR   655     -53.141  -3.633 -24.322  1.00 98.89           C  
+ATOM   9937  O   THR   655     -53.674  -2.874 -23.513  1.00 98.89           O  
+ATOM   9938  CB  THR   655     -53.939  -5.933 -23.746  1.00 98.89           C  
+ATOM   9939  CG2 THR   655     -54.757  -6.086 -25.041  1.00 98.89           C  
+ATOM   9940  OG1 THR   655     -53.585  -7.238 -23.329  1.00 98.89           O  
+ATOM   9948  N   TYR   656     -52.998  -3.362 -25.632  1.00 98.57           N  
+ATOM   9949  CA  TYR   656     -53.638  -2.251 -26.346  1.00 98.57           C  
+ATOM   9950  C   TYR   656     -55.135  -2.562 -26.538  1.00 98.57           C  
+ATOM   9951  O   TYR   656     -55.490  -3.237 -27.502  1.00 98.57           O  
+ATOM   9952  CB  TYR   656     -52.971  -2.071 -27.732  1.00 98.57           C  
+ATOM   9953  CG  TYR   656     -51.521  -1.621 -27.754  1.00 98.57           C  
+ATOM   9954  CD1 TYR   656     -51.178  -0.316 -27.350  1.00 98.57           C  
+ATOM   9955  CD2 TYR   656     -50.516  -2.489 -28.230  1.00 98.57           C  
+ATOM   9956  CE1 TYR   656     -49.833   0.102 -27.376  1.00 98.57           C  
+ATOM   9957  CE2 TYR   656     -49.173  -2.069 -28.272  1.00 98.57           C  
+ATOM   9958  OH  TYR   656     -47.525  -0.389 -27.808  1.00 98.57           O  
+ATOM   9959  CZ  TYR   656     -48.830  -0.778 -27.827  1.00 98.57           C  
+ATOM   9969  N   THR   657     -55.992  -2.106 -25.613  1.00 98.65           N  
+ATOM   9970  CA  THR   657     -57.439  -2.355 -25.665  1.00 98.65           C  
+ATOM   9971  C   THR   657     -58.164  -1.528 -26.750  1.00 98.65           C  
+ATOM   9972  O   THR   657     -59.193  -1.987 -27.247  1.00 98.65           O  
+ATOM   9973  CB  THR   657     -58.111  -2.052 -24.304  1.00 98.65           C  
+ATOM   9974  CG2 THR   657     -57.574  -2.937 -23.175  1.00 98.65           C  
+ATOM   9975  OG1 THR   657     -57.937  -0.697 -23.944  1.00 98.65           O  
+ATOM   9983  N   LYS   658     -57.611  -0.359 -27.116  1.00 98.39           N  
+ATOM   9984  CA  LYS   658     -58.085   0.489 -28.208  1.00 98.39           C  
+ATOM   9985  C   LYS   658     -56.852   1.012 -28.951  1.00 98.39           C  
+ATOM   9986  O   LYS   658     -55.960   1.563 -28.303  1.00 98.39           O  
+ATOM   9987  CB  LYS   658     -58.923   1.673 -27.665  1.00 98.39           C  
+ATOM   9988  CG  LYS   658     -60.172   1.270 -26.861  1.00 98.39           C  
+ATOM   9989  CD  LYS   658     -60.867   2.470 -26.203  1.00 98.39           C  
+ATOM   9990  CE  LYS   658     -62.038   2.045 -25.305  1.00 98.39           C  
+ATOM   9991  NZ  LYS   658     -62.456   3.142 -24.416  1.00 98.39           N  
+ATOM  10005  N   SER   659     -56.830   0.866 -30.286  1.00 97.37           N  
+ATOM  10006  CA  SER   659     -55.792   1.447 -31.140  1.00 97.37           C  
+ATOM  10007  C   SER   659     -56.233   1.424 -32.615  1.00 97.37           C  
+ATOM  10008  O   SER   659     -56.873   0.467 -33.051  1.00 97.37           O  
+ATOM  10009  CB  SER   659     -54.432   0.737 -30.928  1.00 97.37           C  
+ATOM  10010  OG  SER   659     -53.385   1.549 -31.415  1.00 97.37           O  
+ATOM  10016  N   LEU   660     -55.866   2.484 -33.351  1.00 96.71           N  
+ATOM  10017  CA  LEU   660     -56.217   2.707 -34.756  1.00 96.71           C  
+ATOM  10018  C   LEU   660     -55.181   2.140 -35.747  1.00 96.71           C  
+ATOM  10019  O   LEU   660     -55.530   1.947 -36.911  1.00 96.71           O  
+ATOM  10020  CB  LEU   660     -56.340   4.227 -34.995  1.00 96.71           C  
+ATOM  10021  CG  LEU   660     -57.452   4.962 -34.223  1.00 96.71           C  
+ATOM  10022  CD1 LEU   660     -57.328   6.482 -34.463  1.00 96.71           C  
+ATOM  10023  CD2 LEU   660     -58.859   4.428 -34.568  1.00 96.71           C  
+ATOM  10035  N   ASP   661     -53.937   1.906 -35.293  1.00 95.26           N  
+ATOM  10036  CA  ASP   661     -52.797   1.467 -36.118  1.00 95.26           C  
+ATOM  10037  C   ASP   661     -52.895   0.005 -36.612  1.00 95.26           C  
+ATOM  10038  O   ASP   661     -52.114  -0.381 -37.481  1.00 95.26           O  
+ATOM  10039  CB  ASP   661     -51.423   1.711 -35.431  1.00 95.26           C  
+ATOM  10040  CG  ASP   661     -51.280   1.199 -33.991  1.00 95.26           C  
+ATOM  10041  OD1 ASP   661     -52.141   0.404 -33.553  1.00 95.26           O  
+ATOM  10042  OD2 ASP   661     -50.268   1.569 -33.358  1.00 95.26           O  
+ATOM  10047  N   GLY   662     -53.833  -0.772 -36.046  1.00 95.80           N  
+ATOM  10048  CA  GLY   662     -54.016  -2.197 -36.312  1.00 95.80           C  
+ATOM  10049  C   GLY   662     -53.405  -3.063 -35.198  1.00 95.80           C  
+ATOM  10050  O   GLY   662     -53.531  -4.284 -35.268  1.00 95.80           O  
+ATOM  10054  N   ASN   663     -52.775  -2.457 -34.172  1.00 97.43           N  
+ATOM  10055  CA  ASN   663     -52.164  -3.153 -33.032  1.00 97.43           C  
+ATOM  10056  C   ASN   663     -53.122  -3.272 -31.832  1.00 97.43           C  
+ATOM  10057  O   ASN   663     -52.654  -3.486 -30.716  1.00 97.43           O  
+ATOM  10058  CB  ASN   663     -50.824  -2.480 -32.632  1.00 97.43           C  
+ATOM  10059  CG  ASN   663     -49.795  -2.437 -33.766  1.00 97.43           C  
+ATOM  10060  ND2 ASN   663     -48.998  -1.371 -33.835  1.00 97.43           N  
+ATOM  10061  OD1 ASN   663     -49.704  -3.369 -34.560  1.00 97.43           O  
+ATOM  10068  N   GLN   664     -54.443  -3.171 -32.061  1.00 98.15           N  
+ATOM  10069  CA  GLN   664     -55.464  -3.438 -31.049  1.00 98.15           C  
+ATOM  10070  C   GLN   664     -55.541  -4.949 -30.750  1.00 98.15           C  
+ATOM  10071  O   GLN   664     -55.621  -5.754 -31.677  1.00 98.15           O  
+ATOM  10072  CB  GLN   664     -56.810  -2.847 -31.512  1.00 98.15           C  
+ATOM  10073  CG  GLN   664     -57.950  -3.003 -30.485  1.00 98.15           C  
+ATOM  10074  CD  GLN   664     -59.226  -2.271 -30.906  1.00 98.15           C  
+ATOM  10075  NE2 GLN   664     -60.377  -2.934 -30.779  1.00 98.15           N  
+ATOM  10076  OE1 GLN   664     -59.183  -1.111 -31.311  1.00 98.15           O  
+ATOM  10085  N   GLY   665     -55.502  -5.288 -29.453  1.00 98.35           N  
+ATOM  10086  CA  GLY   665     -55.475  -6.655 -28.939  1.00 98.35           C  
+ATOM  10087  C   GLY   665     -54.040  -7.176 -28.743  1.00 98.35           C  
+ATOM  10088  O   GLY   665     -53.875  -8.217 -28.108  1.00 98.35           O  
+ATOM  10092  N   HIS   666     -53.011  -6.469 -29.248  1.00 98.65           N  
+ATOM  10093  CA  HIS   666     -51.598  -6.821 -29.077  1.00 98.65           C  
+ATOM  10094  C   HIS   666     -51.068  -6.368 -27.710  1.00 98.65           C  
+ATOM  10095  O   HIS   666     -51.596  -5.422 -27.127  1.00 98.65           O  
+ATOM  10096  CB  HIS   666     -50.758  -6.183 -30.202  1.00 98.65           C  
+ATOM  10097  CG  HIS   666     -51.050  -6.671 -31.601  1.00 98.65           C  
+ATOM  10098  CD2 HIS   666     -51.974  -7.559 -32.107  1.00 98.65           C  
+ATOM  10099  ND1 HIS   666     -50.326  -6.230 -32.693  1.00 98.65           N  
+ATOM  10100  CE1 HIS   666     -50.830  -6.831 -33.773  1.00 98.65           C  
+ATOM  10101  NE2 HIS   666     -51.831  -7.656 -33.493  1.00 98.65           N  
+ATOM  10109  N   THR   667     -50.005  -7.040 -27.248  1.00 98.71           N  
+ATOM  10110  CA  THR   667     -49.275  -6.708 -26.028  1.00 98.71           C  
+ATOM  10111  C   THR   667     -48.085  -5.791 -26.400  1.00 98.71           C  
+ATOM  10112  O   THR   667     -47.285  -6.197 -27.245  1.00 98.71           O  
+ATOM  10113  CB  THR   667     -48.712  -8.014 -25.400  1.00 98.71           C  
+ATOM  10114  CG2 THR   667     -47.660  -7.851 -24.283  1.00 98.71           C  
+ATOM  10115  OG1 THR   667     -49.791  -8.746 -24.851  1.00 98.71           O  
+ATOM  10123  N   PRO   668     -47.974  -4.591 -25.776  1.00 98.53           N  
+ATOM  10124  CA  PRO   668     -46.784  -3.719 -25.877  1.00 98.53           C  
+ATOM  10125  C   PRO   668     -45.423  -4.419 -25.705  1.00 98.53           C  
+ATOM  10126  O   PRO   668     -45.256  -5.223 -24.788  1.00 98.53           O  
+ATOM  10127  CB  PRO   668     -47.002  -2.681 -24.763  1.00 98.53           C  
+ATOM  10128  CG  PRO   668     -48.508  -2.558 -24.649  1.00 98.53           C  
+ATOM  10129  CD  PRO   668     -48.995  -3.975 -24.922  1.00 98.53           C  
+ATOM  10137  N   ASN   669     -44.479  -4.073 -26.594  1.00 98.38           N  
+ATOM  10138  CA  ASN   669     -43.063  -4.456 -26.538  1.00 98.38           C  
+ATOM  10139  C   ASN   669     -42.371  -4.004 -25.238  1.00 98.38           C  
+ATOM  10140  O   ASN   669     -42.791  -3.015 -24.634  1.00 98.38           O  
+ATOM  10141  CB  ASN   669     -42.324  -3.893 -27.779  1.00 98.38           C  
+ATOM  10142  CG  ASN   669     -42.523  -2.388 -28.011  1.00 98.38           C  
+ATOM  10143  ND2 ASN   669     -41.632  -1.555 -27.475  1.00 98.38           N  
+ATOM  10144  OD1 ASN   669     -43.481  -1.981 -28.657  1.00 98.38           O  
+ATOM  10151  N   GLN   670     -41.296  -4.721 -24.864  1.00 98.64           N  
+ATOM  10152  CA  GLN   670     -40.443  -4.446 -23.694  1.00 98.64           C  
+ATOM  10153  C   GLN   670     -41.186  -4.639 -22.349  1.00 98.64           C  
+ATOM  10154  O   GLN   670     -40.808  -4.020 -21.355  1.00 98.64           O  
+ATOM  10155  CB  GLN   670     -39.793  -3.037 -23.790  1.00 98.64           C  
+ATOM  10156  CG  GLN   670     -39.083  -2.741 -25.132  1.00 98.64           C  
+ATOM  10157  CD  GLN   670     -38.662  -1.280 -25.295  1.00 98.64           C  
+ATOM  10158  NE2 GLN   670     -39.569  -0.341 -25.013  1.00 98.64           N  
+ATOM  10159  OE1 GLN   670     -37.539  -0.999 -25.701  1.00 98.64           O  
+ATOM  10168  N   ALA   671     -42.228  -5.488 -22.341  1.00 98.64           N  
+ATOM  10169  CA  ALA   671     -43.049  -5.800 -21.176  1.00 98.64           C  
+ATOM  10170  C   ALA   671     -43.153  -7.333 -21.059  1.00 98.64           C  
+ATOM  10171  O   ALA   671     -44.001  -7.922 -21.733  1.00 98.64           O  
+ATOM  10172  CB  ALA   671     -44.426  -5.133 -21.332  1.00 98.64           C  
+ATOM  10178  N   PRO   672     -42.275  -7.962 -20.239  1.00 98.66           N  
+ATOM  10179  CA  PRO   672     -42.330  -9.414 -19.979  1.00 98.66           C  
+ATOM  10180  C   PRO   672     -43.618  -9.825 -19.248  1.00 98.66           C  
+ATOM  10181  O   PRO   672     -43.943  -9.225 -18.222  1.00 98.66           O  
+ATOM  10182  CB  PRO   672     -41.088  -9.692 -19.109  1.00 98.66           C  
+ATOM  10183  CG  PRO   672     -40.204  -8.462 -19.216  1.00 98.66           C  
+ATOM  10184  CD  PRO   672     -41.180  -7.334 -19.497  1.00 98.66           C  
+ATOM  10192  N   LYS   673     -44.313 -10.846 -19.781  1.00 98.80           N  
+ATOM  10193  CA  LYS   673     -45.501 -11.423 -19.144  1.00 98.80           C  
+ATOM  10194  C   LYS   673     -45.202 -12.151 -17.819  1.00 98.80           C  
+ATOM  10195  O   LYS   673     -46.075 -12.177 -16.955  1.00 98.80           O  
+ATOM  10196  CB  LYS   673     -46.314 -12.252 -20.166  1.00 98.80           C  
+ATOM  10197  CG  LYS   673     -47.517 -13.017 -19.568  1.00 98.80           C  
+ATOM  10198  CD  LYS   673     -48.671 -13.266 -20.551  1.00 98.80           C  
+ATOM  10199  CE  LYS   673     -49.609 -12.052 -20.650  1.00 98.80           C  
+ATOM  10200  NZ  LYS   673     -50.764 -12.314 -21.524  1.00 98.80           N  
+ATOM  10214  N   HIS   674     -43.972 -12.662 -17.660  1.00 98.92           N  
+ATOM  10215  CA  HIS   674     -43.469 -13.223 -16.410  1.00 98.92           C  
+ATOM  10216  C   HIS   674     -42.090 -12.635 -16.106  1.00 98.92           C  
+ATOM  10217  O   HIS   674     -41.280 -12.476 -17.016  1.00 98.92           O  
+ATOM  10218  CB  HIS   674     -43.387 -14.758 -16.516  1.00 98.92           C  
+ATOM  10219  CG  HIS   674     -44.721 -15.447 -16.650  1.00 98.92           C  
+ATOM  10220  CD2 HIS   674     -45.279 -16.166 -17.684  1.00 98.92           C  
+ATOM  10221  ND1 HIS   674     -45.673 -15.438 -15.645  1.00 98.92           N  
+ATOM  10222  CE1 HIS   674     -46.722 -16.134 -16.092  1.00 98.92           C  
+ATOM  10223  NE2 HIS   674     -46.557 -16.598 -17.325  1.00 98.92           N  
+ATOM  10231  N   MET   675     -41.841 -12.371 -14.818  1.00 98.94           N  
+ATOM  10232  CA  MET   675     -40.515 -12.120 -14.255  1.00 98.94           C  
+ATOM  10233  C   MET   675     -40.465 -12.782 -12.874  1.00 98.94           C  
+ATOM  10234  O   MET   675     -41.502 -12.961 -12.234  1.00 98.94           O  
+ATOM  10235  CB  MET   675     -40.191 -10.609 -14.148  1.00 98.94           C  
+ATOM  10236  CG  MET   675     -40.316  -9.819 -15.459  1.00 98.94           C  
+ATOM  10237  SD  MET   675     -39.875  -8.064 -15.352  1.00 98.94           S  
+ATOM  10238  CE  MET   675     -41.344  -7.421 -14.507  1.00 98.94           C  
+ATOM  10248  N   ALA   676     -39.249 -13.110 -12.428  1.00 98.94           N  
+ATOM  10249  CA  ALA   676     -38.996 -13.648 -11.097  1.00 98.94           C  
+ATOM  10250  C   ALA   676     -37.557 -13.345 -10.693  1.00 98.94           C  
+ATOM  10251  O   ALA   676     -36.689 -13.207 -11.554  1.00 98.94           O  
+ATOM  10252  CB  ALA   676     -39.284 -15.159 -11.064  1.00 98.94           C  
+ATOM  10258  N   SER   677     -37.326 -13.267  -9.379  1.00 98.90           N  
+ATOM  10259  CA  SER   677     -36.000 -13.058  -8.820  1.00 98.90           C  
+ATOM  10260  C   SER   677     -35.905 -13.699  -7.433  1.00 98.90           C  
+ATOM  10261  O   SER   677     -36.914 -13.860  -6.746  1.00 98.90           O  
+ATOM  10262  CB  SER   677     -35.650 -11.552  -8.843  1.00 98.90           C  
+ATOM  10263  OG  SER   677     -36.193 -10.846  -7.745  1.00 98.90           O  
+ATOM  10269  N   LEU   678     -34.668 -14.029  -7.048  1.00 98.91           N  
+ATOM  10270  CA  LEU   678     -34.327 -14.540  -5.731  1.00 98.91           C  
+ATOM  10271  C   LEU   678     -32.851 -14.248  -5.493  1.00 98.91           C  
+ATOM  10272  O   LEU   678     -32.028 -14.636  -6.315  1.00 98.91           O  
+ATOM  10273  CB  LEU   678     -34.666 -16.048  -5.624  1.00 98.91           C  
+ATOM  10274  CG  LEU   678     -34.304 -16.715  -4.274  1.00 98.91           C  
+ATOM  10275  CD1 LEU   678     -35.016 -16.049  -3.076  1.00 98.91           C  
+ATOM  10276  CD2 LEU   678     -34.551 -18.238  -4.332  1.00 98.91           C  
+ATOM  10288  N   TRP   679     -32.558 -13.600  -4.362  1.00 98.86           N  
+ATOM  10289  CA  TRP   679     -31.218 -13.331  -3.863  1.00 98.86           C  
+ATOM  10290  C   TRP   679     -31.138 -13.792  -2.405  1.00 98.86           C  
+ATOM  10291  O   TRP   679     -32.116 -13.678  -1.666  1.00 98.86           O  
+ATOM  10292  CB  TRP   679     -30.907 -11.828  -4.038  1.00 98.86           C  
+ATOM  10293  CG  TRP   679     -29.655 -11.279  -3.416  1.00 98.86           C  
+ATOM  10294  CD1 TRP   679     -29.515 -10.922  -2.117  1.00 98.86           C  
+ATOM  10295  CD2 TRP   679     -28.352 -11.052  -4.034  1.00 98.86           C  
+ATOM  10296  CE2 TRP   679     -27.459 -10.566  -3.032  1.00 98.86           C  
+ATOM  10297  CE3 TRP   679     -27.826 -11.201  -5.339  1.00 98.86           C  
+ATOM  10298  NE1 TRP   679     -28.223 -10.503  -1.886  1.00 98.86           N  
+ATOM  10299  CH2 TRP   679     -25.626 -10.425  -4.616  1.00 98.86           C  
+ATOM  10300  CZ2 TRP   679     -26.119 -10.262  -3.309  1.00 98.86           C  
+ATOM  10301  CZ3 TRP   679     -26.483 -10.886  -5.630  1.00 98.86           C  
+ATOM  10312  N   ALA   680     -29.946 -14.265  -2.025  1.00 98.67           N  
+ATOM  10313  CA  ALA   680     -29.584 -14.622  -0.662  1.00 98.67           C  
+ATOM  10314  C   ALA   680     -28.165 -14.124  -0.366  1.00 98.67           C  
+ATOM  10315  O   ALA   680     -27.367 -13.943  -1.286  1.00 98.67           O  
+ATOM  10316  CB  ALA   680     -29.692 -16.146  -0.494  1.00 98.67           C  
+ATOM  10322  N   ASP   681     -27.877 -13.933   0.927  1.00 98.60           N  
+ATOM  10323  CA  ASP   681     -26.559 -13.568   1.429  1.00 98.60           C  
+ATOM  10324  C   ASP   681     -26.424 -14.152   2.838  1.00 98.60           C  
+ATOM  10325  O   ASP   681     -27.212 -13.802   3.718  1.00 98.60           O  
+ATOM  10326  CB  ASP   681     -26.318 -12.042   1.393  1.00 98.60           C  
+ATOM  10327  CG  ASP   681     -24.914 -11.614   1.838  1.00 98.60           C  
+ATOM  10328  OD1 ASP   681     -24.834 -10.683   2.669  1.00 98.60           O  
+ATOM  10329  OD2 ASP   681     -23.941 -12.177   1.290  1.00 98.60           O  
+ATOM  10334  N   TYR   682     -25.417 -15.021   3.008  1.00 98.27           N  
+ATOM  10335  CA  TYR   682     -25.060 -15.645   4.275  1.00 98.27           C  
+ATOM  10336  C   TYR   682     -23.733 -15.054   4.762  1.00 98.27           C  
+ATOM  10337  O   TYR   682     -22.753 -15.091   4.022  1.00 98.27           O  
+ATOM  10338  CB  TYR   682     -24.952 -17.174   4.084  1.00 98.27           C  
+ATOM  10339  CG  TYR   682     -24.709 -17.938   5.376  1.00 98.27           C  
+ATOM  10340  CD1 TYR   682     -23.397 -18.223   5.807  1.00 98.27           C  
+ATOM  10341  CD2 TYR   682     -25.803 -18.328   6.176  1.00 98.27           C  
+ATOM  10342  CE1 TYR   682     -23.183 -18.866   7.041  1.00 98.27           C  
+ATOM  10343  CE2 TYR   682     -25.590 -18.966   7.412  1.00 98.27           C  
+ATOM  10344  OH  TYR   682     -24.065 -19.836   9.052  1.00 98.27           O  
+ATOM  10345  CZ  TYR   682     -24.278 -19.230   7.848  1.00 98.27           C  
+ATOM  10355  N   ALA   683     -23.722 -14.577   6.013  1.00 98.11           N  
+ATOM  10356  CA  ALA   683     -22.533 -14.128   6.728  1.00 98.11           C  
+ATOM  10357  C   ALA   683     -22.073 -15.212   7.712  1.00 98.11           C  
+ATOM  10358  O   ALA   683     -22.901 -15.882   8.326  1.00 98.11           O  
+ATOM  10359  CB  ALA   683     -22.863 -12.828   7.474  1.00 98.11           C  
+ATOM  10365  N   PHE   684     -20.748 -15.328   7.865  1.00 97.71           N  
+ATOM  10366  CA  PHE   684     -20.083 -16.180   8.843  1.00 97.71           C  
+ATOM  10367  C   PHE   684     -19.708 -15.313  10.052  1.00 97.71           C  
+ATOM  10368  O   PHE   684     -18.759 -14.531   9.977  1.00 97.71           O  
+ATOM  10369  CB  PHE   684     -18.839 -16.820   8.199  1.00 97.71           C  
+ATOM  10370  CG  PHE   684     -19.127 -17.853   7.123  1.00 97.71           C  
+ATOM  10371  CD1 PHE   684     -19.344 -19.202   7.476  1.00 97.71           C  
+ATOM  10372  CD2 PHE   684     -19.338 -17.453   5.786  1.00 97.71           C  
+ATOM  10373  CE1 PHE   684     -19.688 -20.127   6.499  1.00 97.71           C  
+ATOM  10374  CE2 PHE   684     -19.680 -18.392   4.824  1.00 97.71           C  
+ATOM  10375  CZ  PHE   684     -19.848 -19.725   5.178  1.00 97.71           C  
+ATOM  10385  N   ASP   685     -20.501 -15.443  11.125  1.00 93.95           N  
+ATOM  10386  CA  ASP   685     -20.369 -14.690  12.377  1.00 93.95           C  
+ATOM  10387  C   ASP   685     -19.285 -15.259  13.312  1.00 93.95           C  
+ATOM  10388  O   ASP   685     -18.661 -14.485  14.039  1.00 93.95           O  
+ATOM  10389  CB  ASP   685     -21.715 -14.530  13.140  1.00 93.95           C  
+ATOM  10390  CG  ASP   685     -22.666 -15.740  13.145  1.00 93.95           C  
+ATOM  10391  OD1 ASP   685     -22.199 -16.880  12.928  1.00 93.95           O  
+ATOM  10392  OD2 ASP   685     -23.861 -15.504  13.423  1.00 93.95           O  
+ATOM  10397  N   ALA   686     -19.101 -16.588  13.280  1.00 91.96           N  
+ATOM  10398  CA  ALA   686     -18.234 -17.348  14.177  1.00 91.96           C  
+ATOM  10399  C   ALA   686     -17.374 -18.357  13.400  1.00 91.96           C  
+ATOM  10400  O   ALA   686     -17.584 -18.571  12.204  1.00 91.96           O  
+ATOM  10401  CB  ALA   686     -19.126 -18.056  15.212  1.00 91.96           C  
+ATOM  10407  N   GLY   687     -16.410 -18.961  14.116  1.00 94.77           N  
+ATOM  10408  CA  GLY   687     -15.498 -19.974  13.585  1.00 94.77           C  
+ATOM  10409  C   GLY   687     -14.311 -19.329  12.843  1.00 94.77           C  
+ATOM  10410  O   GLY   687     -14.101 -18.119  12.952  1.00 94.77           O  
+ATOM  10414  N   PRO   688     -13.513 -20.126  12.095  1.00 92.98           N  
+ATOM  10415  CA  PRO   688     -12.329 -19.629  11.364  1.00 92.98           C  
+ATOM  10416  C   PRO   688     -12.647 -18.746  10.141  1.00 92.98           C  
+ATOM  10417  O   PRO   688     -11.766 -18.012   9.696  1.00 92.98           O  
+ATOM  10418  CB  PRO   688     -11.590 -20.916  10.965  1.00 92.98           C  
+ATOM  10419  CG  PRO   688     -12.691 -21.955  10.825  1.00 92.98           C  
+ATOM  10420  CD  PRO   688     -13.674 -21.572  11.927  1.00 92.98           C  
+ATOM  10428  N   LEU   689     -13.896 -18.808   9.649  1.00 96.15           N  
+ATOM  10429  CA  LEU   689     -14.409 -17.986   8.555  1.00 96.15           C  
+ATOM  10430  C   LEU   689     -15.057 -16.680   9.054  1.00 96.15           C  
+ATOM  10431  O   LEU   689     -15.758 -16.047   8.272  1.00 96.15           O  
+ATOM  10432  CB  LEU   689     -15.395 -18.827   7.704  1.00 96.15           C  
+ATOM  10433  CG  LEU   689     -14.760 -20.038   6.983  1.00 96.15           C  
+ATOM  10434  CD1 LEU   689     -15.838 -20.872   6.260  1.00 96.15           C  
+ATOM  10435  CD2 LEU   689     -13.611 -19.631   6.035  1.00 96.15           C  
+ATOM  10447  N   SER   690     -14.813 -16.269  10.313  1.00 95.95           N  
+ATOM  10448  CA  SER   690     -15.307 -15.021  10.907  1.00 95.95           C  
+ATOM  10449  C   SER   690     -15.014 -13.782  10.040  1.00 95.95           C  
+ATOM  10450  O   SER   690     -13.852 -13.525   9.724  1.00 95.95           O  
+ATOM  10451  CB  SER   690     -14.697 -14.835  12.311  1.00 95.95           C  
+ATOM  10452  OG  SER   690     -15.444 -15.542  13.275  1.00 95.95           O  
+ATOM  10458  N   GLY   691     -16.081 -13.051   9.681  1.00 95.95           N  
+ATOM  10459  CA  GLY   691     -16.015 -11.842   8.861  1.00 95.95           C  
+ATOM  10460  C   GLY   691     -16.321 -12.122   7.383  1.00 95.95           C  
+ATOM  10461  O   GLY   691     -16.635 -11.173   6.666  1.00 95.95           O  
+ATOM  10465  N   LEU   692     -16.264 -13.389   6.923  1.00 98.39           N  
+ATOM  10466  CA  LEU   692     -16.643 -13.801   5.567  1.00 98.39           C  
+ATOM  10467  C   LEU   692     -18.155 -13.663   5.352  1.00 98.39           C  
+ATOM  10468  O   LEU   692     -18.933 -13.819   6.291  1.00 98.39           O  
+ATOM  10469  CB  LEU   692     -16.162 -15.256   5.314  1.00 98.39           C  
+ATOM  10470  CG  LEU   692     -16.368 -15.843   3.896  1.00 98.39           C  
+ATOM  10471  CD1 LEU   692     -15.647 -15.052   2.789  1.00 98.39           C  
+ATOM  10472  CD2 LEU   692     -15.958 -17.324   3.862  1.00 98.39           C  
+ATOM  10484  N   SER   693     -18.534 -13.406   4.098  1.00 98.46           N  
+ATOM  10485  CA  SER   693     -19.910 -13.422   3.633  1.00 98.46           C  
+ATOM  10486  C   SER   693     -19.925 -13.863   2.169  1.00 98.46           C  
+ATOM  10487  O   SER   693     -19.052 -13.460   1.406  1.00 98.46           O  
+ATOM  10488  CB  SER   693     -20.583 -12.058   3.904  1.00 98.46           C  
+ATOM  10489  OG  SER   693     -19.934 -11.000   3.224  1.00 98.46           O  
+ATOM  10495  N   ILE   694     -20.894 -14.716   1.818  1.00 98.71           N  
+ATOM  10496  CA  ILE   694     -21.080 -15.264   0.479  1.00 98.71           C  
+ATOM  10497  C   ILE   694     -22.567 -15.115   0.138  1.00 98.71           C  
+ATOM  10498  O   ILE   694     -23.416 -15.565   0.910  1.00 98.71           O  
+ATOM  10499  CB  ILE   694     -20.693 -16.774   0.394  1.00 98.71           C  
+ATOM  10500  CG1 ILE   694     -19.204 -17.006   0.745  1.00 98.71           C  
+ATOM  10501  CG2 ILE   694     -21.010 -17.404  -0.985  1.00 98.71           C  
+ATOM  10502  CD1 ILE   694     -18.824 -18.485   0.912  1.00 98.71           C  
+ATOM  10514  N   GLY   695     -22.843 -14.501  -1.018  1.00 98.71           N  
+ATOM  10515  CA  GLY   695     -24.199 -14.301  -1.505  1.00 98.71           C  
+ATOM  10516  C   GLY   695     -24.236 -14.477  -3.020  1.00 98.71           C  
+ATOM  10517  O   GLY   695     -23.248 -14.836  -3.663  1.00 98.71           O  
+ATOM  10521  N   GLY   696     -25.420 -14.213  -3.576  1.00 98.77           N  
+ATOM  10522  CA  GLY   696     -25.707 -14.380  -4.988  1.00 98.77           C  
+ATOM  10523  C   GLY   696     -27.209 -14.587  -5.157  1.00 98.77           C  
+ATOM  10524  O   GLY   696     -27.953 -14.758  -4.190  1.00 98.77           O  
+ATOM  10528  N   GLY   697     -27.647 -14.555  -6.418  1.00 98.82           N  
+ATOM  10529  CA  GLY   697     -29.050 -14.680  -6.763  1.00 98.82           C  
+ATOM  10530  C   GLY   697     -29.194 -15.030  -8.240  1.00 98.82           C  
+ATOM  10531  O   GLY   697     -28.215 -15.144  -8.975  1.00 98.82           O  
+ATOM  10535  N   ALA   698     -30.457 -15.183  -8.655  1.00 98.90           N  
+ATOM  10536  CA  ALA   698     -30.878 -15.395 -10.031  1.00 98.90           C  
+ATOM  10537  C   ALA   698     -32.006 -14.418 -10.373  1.00 98.90           C  
+ATOM  10538  O   ALA   698     -32.790 -14.049  -9.497  1.00 98.90           O  
+ATOM  10539  CB  ALA   698     -31.323 -16.853 -10.213  1.00 98.90           C  
+ATOM  10545  N   ARG   699     -32.055 -14.020 -11.652  1.00 98.86           N  
+ATOM  10546  CA  ARG   699     -33.035 -13.093 -12.207  1.00 98.86           C  
+ATOM  10547  C   ARG   699     -33.548 -13.660 -13.531  1.00 98.86           C  
+ATOM  10548  O   ARG   699     -32.822 -13.634 -14.525  1.00 98.86           O  
+ATOM  10549  CB  ARG   699     -32.399 -11.703 -12.416  1.00 98.86           C  
+ATOM  10550  CG  ARG   699     -31.990 -11.015 -11.107  1.00 98.86           C  
+ATOM  10551  CD  ARG   699     -31.419  -9.613 -11.323  1.00 98.86           C  
+ATOM  10552  NE  ARG   699     -30.071  -9.646 -11.913  1.00 98.86           N  
+ATOM  10553  NH1 ARG   699     -30.608  -8.891 -14.068  1.00 98.86           N  
+ATOM  10554  NH2 ARG   699     -28.434  -9.484 -13.531  1.00 98.86           N  
+ATOM  10555  CZ  ARG   699     -29.716  -9.338 -13.172  1.00 98.86           C  
+ATOM  10569  N   TYR   700     -34.800 -14.137 -13.508  1.00 98.93           N  
+ATOM  10570  CA  TYR   700     -35.545 -14.560 -14.685  1.00 98.93           C  
+ATOM  10571  C   TYR   700     -36.352 -13.385 -15.253  1.00 98.93           C  
+ATOM  10572  O   TYR   700     -37.028 -12.675 -14.506  1.00 98.93           O  
+ATOM  10573  CB  TYR   700     -36.469 -15.741 -14.322  1.00 98.93           C  
+ATOM  10574  CG  TYR   700     -37.349 -16.234 -15.462  1.00 98.93           C  
+ATOM  10575  CD1 TYR   700     -38.746 -16.029 -15.438  1.00 98.93           C  
+ATOM  10576  CD2 TYR   700     -36.760 -16.876 -16.572  1.00 98.93           C  
+ATOM  10577  CE1 TYR   700     -39.544 -16.473 -16.512  1.00 98.93           C  
+ATOM  10578  CE2 TYR   700     -37.557 -17.325 -17.641  1.00 98.93           C  
+ATOM  10579  OH  TYR   700     -39.724 -17.559 -18.651  1.00 98.93           O  
+ATOM  10580  CZ  TYR   700     -38.951 -17.125 -17.612  1.00 98.93           C  
+ATOM  10590  N   VAL   701     -36.308 -13.264 -16.582  1.00 98.93           N  
+ATOM  10591  CA  VAL   701     -37.179 -12.412 -17.375  1.00 98.93           C  
+ATOM  10592  C   VAL   701     -37.745 -13.292 -18.497  1.00 98.93           C  
+ATOM  10593  O   VAL   701     -36.972 -13.890 -19.245  1.00 98.93           O  
+ATOM  10594  CB  VAL   701     -36.397 -11.214 -17.983  1.00 98.93           C  
+ATOM  10595  CG1 VAL   701     -37.128 -10.482 -19.124  1.00 98.93           C  
+ATOM  10596  CG2 VAL   701     -35.997 -10.203 -16.893  1.00 98.93           C  
+ATOM  10606  N   GLY   702     -39.081 -13.343 -18.583  1.00 98.75           N  
+ATOM  10607  CA  GLY   702     -39.834 -14.087 -19.589  1.00 98.75           C  
+ATOM  10608  C   GLY   702     -39.807 -13.373 -20.946  1.00 98.75           C  
+ATOM  10609  O   GLY   702     -39.251 -12.282 -21.087  1.00 98.75           O  
+ATOM  10613  N   GLU   703     -40.426 -14.009 -21.954  1.00 98.63           N  
+ATOM  10614  CA  GLU   703     -40.501 -13.498 -23.323  1.00 98.63           C  
+ATOM  10615  C   GLU   703     -41.231 -12.148 -23.422  1.00 98.63           C  
+ATOM  10616  O   GLU   703     -42.340 -12.009 -22.901  1.00 98.63           O  
+ATOM  10617  CB  GLU   703     -41.198 -14.520 -24.239  1.00 98.63           C  
+ATOM  10618  CG  GLU   703     -40.419 -15.832 -24.450  1.00 98.63           C  
+ATOM  10619  CD  GLU   703     -41.082 -16.757 -25.477  1.00 98.63           C  
+ATOM  10620  OE1 GLU   703     -40.341 -17.592 -26.038  1.00 98.63           O  
+ATOM  10621  OE2 GLU   703     -42.307 -16.618 -25.697  1.00 98.63           O  
+ATOM  10628  N   THR   704     -40.600 -11.210 -24.142  1.00 98.54           N  
+ATOM  10629  CA  THR   704     -41.201  -9.950 -24.577  1.00 98.54           C  
+ATOM  10630  C   THR   704     -41.402 -10.005 -26.101  1.00 98.54           C  
+ATOM  10631  O   THR   704     -40.738 -10.789 -26.781  1.00 98.54           O  
+ATOM  10632  CB  THR   704     -40.315  -8.710 -24.221  1.00 98.54           C  
+ATOM  10633  CG2 THR   704     -39.706  -8.761 -22.817  1.00 98.54           C  
+ATOM  10634  OG1 THR   704     -39.292  -8.388 -25.147  1.00 98.54           O  
+ATOM  10642  N   TRP   705     -42.293  -9.147 -26.615  1.00 98.84           N  
+ATOM  10643  CA  TRP   705     -42.374  -8.871 -28.047  1.00 98.84           C  
+ATOM  10644  C   TRP   705     -41.298  -7.855 -28.446  1.00 98.84           C  
+ATOM  10645  O   TRP   705     -41.034  -6.911 -27.699  1.00 98.84           O  
+ATOM  10646  CB  TRP   705     -43.778  -8.372 -28.413  1.00 98.84           C  
+ATOM  10647  CG  TRP   705     -44.865  -9.380 -28.208  1.00 98.84           C  
+ATOM  10648  CD1 TRP   705     -45.738  -9.403 -27.177  1.00 98.84           C  
+ATOM  10649  CD2 TRP   705     -45.164 -10.560 -29.012  1.00 98.84           C  
+ATOM  10650  CE2 TRP   705     -46.282 -11.231 -28.433  1.00 98.84           C  
+ATOM  10651  CE3 TRP   705     -44.610 -11.128 -30.183  1.00 98.84           C  
+ATOM  10652  NE1 TRP   705     -46.587 -10.481 -27.316  1.00 98.84           N  
+ATOM  10653  CH2 TRP   705     -46.258 -12.932 -30.163  1.00 98.84           C  
+ATOM  10654  CZ2 TRP   705     -46.836 -12.393 -28.999  1.00 98.84           C  
+ATOM  10655  CZ3 TRP   705     -45.142 -12.304 -30.748  1.00 98.84           C  
+ATOM  10666  N   ALA   706     -40.717  -8.070 -29.634  1.00 98.65           N  
+ATOM  10667  CA  ALA   706     -39.730  -7.182 -30.239  1.00 98.65           C  
+ATOM  10668  C   ALA   706     -40.350  -5.929 -30.885  1.00 98.65           C  
+ATOM  10669  O   ALA   706     -39.599  -5.033 -31.257  1.00 98.65           O  
+ATOM  10670  CB  ALA   706     -38.920  -7.982 -31.275  1.00 98.65           C  
+ATOM  10676  N   ASP   707     -41.686  -5.892 -31.022  1.00 98.59           N  
+ATOM  10677  CA  ASP   707     -42.438  -4.883 -31.769  1.00 98.59           C  
+ATOM  10678  C   ASP   707     -43.875  -4.771 -31.226  1.00 98.59           C  
+ATOM  10679  O   ASP   707     -44.362  -5.697 -30.574  1.00 98.59           O  
+ATOM  10680  CB  ASP   707     -42.449  -5.150 -33.303  1.00 98.59           C  
+ATOM  10681  CG  ASP   707     -42.837  -6.564 -33.781  1.00 98.59           C  
+ATOM  10682  OD1 ASP   707     -43.081  -7.462 -32.944  1.00 98.59           O  
+ATOM  10683  OD2 ASP   707     -42.896  -6.728 -35.017  1.00 98.59           O  
+ATOM  10688  N   LYS   708     -44.544  -3.647 -31.541  1.00 98.22           N  
+ATOM  10689  CA  LYS   708     -45.973  -3.420 -31.270  1.00 98.22           C  
+ATOM  10690  C   LYS   708     -46.887  -4.334 -32.107  1.00 98.22           C  
+ATOM  10691  O   LYS   708     -47.982  -4.669 -31.657  1.00 98.22           O  
+ATOM  10692  CB  LYS   708     -46.339  -1.947 -31.549  1.00 98.22           C  
+ATOM  10693  CG  LYS   708     -45.610  -0.947 -30.643  1.00 98.22           C  
+ATOM  10694  CD  LYS   708     -46.057   0.508 -30.857  1.00 98.22           C  
+ATOM  10695  CE  LYS   708     -45.433   1.497 -29.856  1.00 98.22           C  
+ATOM  10696  NZ  LYS   708     -43.962   1.464 -29.886  1.00 98.22           N  
+ATOM  10710  N   GLU   709     -46.404  -4.712 -33.301  1.00 98.38           N  
+ATOM  10711  CA  GLU   709     -47.063  -5.561 -34.289  1.00 98.38           C  
+ATOM  10712  C   GLU   709     -47.079  -7.052 -33.902  1.00 98.38           C  
+ATOM  10713  O   GLU   709     -47.861  -7.799 -34.489  1.00 98.38           O  
+ATOM  10714  CB  GLU   709     -46.411  -5.339 -35.676  1.00 98.38           C  
+ATOM  10715  CG  GLU   709     -46.641  -3.951 -36.328  1.00 98.38           C  
+ATOM  10716  CD  GLU   709     -45.988  -2.755 -35.624  1.00 98.38           C  
+ATOM  10717  OE1 GLU   709     -46.638  -1.687 -35.596  1.00 98.38           O  
+ATOM  10718  OE2 GLU   709     -44.858  -2.922 -35.113  1.00 98.38           O  
+ATOM  10725  N   ASN   710     -46.250  -7.449 -32.917  1.00 98.52           N  
+ATOM  10726  CA  ASN   710     -46.165  -8.788 -32.313  1.00 98.52           C  
+ATOM  10727  C   ASN   710     -45.824  -9.874 -33.357  1.00 98.52           C  
+ATOM  10728  O   ASN   710     -46.432 -10.945 -33.354  1.00 98.52           O  
+ATOM  10729  CB  ASN   710     -47.457  -9.113 -31.499  1.00 98.52           C  
+ATOM  10730  CG  ASN   710     -47.682  -8.321 -30.202  1.00 98.52           C  
+ATOM  10731  ND2 ASN   710     -46.911  -7.265 -29.933  1.00 98.52           N  
+ATOM  10732  OD1 ASN   710     -48.559  -8.680 -29.420  1.00 98.52           O  
+ATOM  10739  N   THR   711     -44.857  -9.570 -34.238  1.00 98.47           N  
+ATOM  10740  CA  THR   711     -44.413 -10.466 -35.309  1.00 98.47           C  
+ATOM  10741  C   THR   711     -43.221 -11.350 -34.886  1.00 98.47           C  
+ATOM  10742  O   THR   711     -42.998 -12.376 -35.529  1.00 98.47           O  
+ATOM  10743  CB  THR   711     -44.011  -9.683 -36.592  1.00 98.47           C  
+ATOM  10744  CG2 THR   711     -45.053  -8.644 -37.030  1.00 98.47           C  
+ATOM  10745  OG1 THR   711     -42.736  -9.069 -36.521  1.00 98.47           O  
+ATOM  10753  N   LEU   712     -42.485 -10.949 -33.835  1.00 98.53           N  
+ATOM  10754  CA  LEU   712     -41.261 -11.617 -33.403  1.00 98.53           C  
+ATOM  10755  C   LEU   712     -41.079 -11.466 -31.890  1.00 98.53           C  
+ATOM  10756  O   LEU   712     -41.296 -10.382 -31.347  1.00 98.53           O  
+ATOM  10757  CB  LEU   712     -40.073 -11.044 -34.215  1.00 98.53           C  
+ATOM  10758  CG  LEU   712     -38.687 -11.667 -33.942  1.00 98.53           C  
+ATOM  10759  CD1 LEU   712     -38.645 -13.192 -34.163  1.00 98.53           C  
+ATOM  10760  CD2 LEU   712     -37.620 -10.963 -34.795  1.00 98.53           C  
+ATOM  10772  N   ARG   713     -40.654 -12.566 -31.252  1.00 98.68           N  
+ATOM  10773  CA  ARG   713     -40.321 -12.634 -29.833  1.00 98.68           C  
+ATOM  10774  C   ARG   713     -38.834 -12.348 -29.601  1.00 98.68           C  
+ATOM  10775  O   ARG   713     -37.984 -12.769 -30.386  1.00 98.68           O  
+ATOM  10776  CB  ARG   713     -40.647 -14.051 -29.308  1.00 98.68           C  
+ATOM  10777  CG  ARG   713     -42.142 -14.342 -29.103  1.00 98.68           C  
+ATOM  10778  CD  ARG   713     -42.757 -13.487 -27.985  1.00 98.68           C  
+ATOM  10779  NE  ARG   713     -44.056 -14.015 -27.553  1.00 98.68           N  
+ATOM  10780  NH1 ARG   713     -44.326 -12.550 -25.752  1.00 98.68           N  
+ATOM  10781  NH2 ARG   713     -45.942 -14.141 -26.219  1.00 98.68           N  
+ATOM  10782  CZ  ARG   713     -44.771 -13.562 -26.510  1.00 98.68           C  
+ATOM  10796  N   VAL   714     -38.570 -11.724 -28.447  1.00 98.86           N  
+ATOM  10797  CA  VAL   714     -37.281 -11.729 -27.768  1.00 98.86           C  
+ATOM  10798  C   VAL   714     -37.327 -12.928 -26.788  1.00 98.86           C  
+ATOM  10799  O   VAL   714     -38.214 -12.937 -25.930  1.00 98.86           O  
+ATOM  10800  CB  VAL   714     -37.105 -10.434 -26.925  1.00 98.86           C  
+ATOM  10801  CG1 VAL   714     -35.793 -10.418 -26.110  1.00 98.86           C  
+ATOM  10802  CG2 VAL   714     -37.187  -9.175 -27.804  1.00 98.86           C  
+ATOM  10812  N   PRO   715     -36.418 -13.924 -26.935  1.00 98.76           N  
+ATOM  10813  CA  PRO   715     -36.310 -15.072 -26.007  1.00 98.76           C  
+ATOM  10814  C   PRO   715     -36.166 -14.697 -24.522  1.00 98.76           C  
+ATOM  10815  O   PRO   715     -35.561 -13.670 -24.208  1.00 98.76           O  
+ATOM  10816  CB  PRO   715     -35.054 -15.816 -26.493  1.00 98.76           C  
+ATOM  10817  CG  PRO   715     -34.949 -15.472 -27.966  1.00 98.76           C  
+ATOM  10818  CD  PRO   715     -35.432 -14.031 -28.012  1.00 98.76           C  
+ATOM  10826  N   ASP   716     -36.695 -15.563 -23.641  1.00 98.81           N  
+ATOM  10827  CA  ASP   716     -36.514 -15.462 -22.190  1.00 98.81           C  
+ATOM  10828  C   ASP   716     -35.044 -15.706 -21.787  1.00 98.81           C  
+ATOM  10829  O   ASP   716     -34.280 -16.309 -22.546  1.00 98.81           O  
+ATOM  10830  CB  ASP   716     -37.474 -16.374 -21.380  1.00 98.81           C  
+ATOM  10831  CG  ASP   716     -37.491 -17.877 -21.683  1.00 98.81           C  
+ATOM  10832  OD1 ASP   716     -36.779 -18.322 -22.610  1.00 98.81           O  
+ATOM  10833  OD2 ASP   716     -38.240 -18.563 -20.954  1.00 98.81           O  
+ATOM  10838  N   TYR   717     -34.673 -15.226 -20.593  1.00 98.88           N  
+ATOM  10839  CA  TYR   717     -33.315 -15.346 -20.076  1.00 98.88           C  
+ATOM  10840  C   TYR   717     -33.313 -15.426 -18.550  1.00 98.88           C  
+ATOM  10841  O   TYR   717     -34.027 -14.670 -17.892  1.00 98.88           O  
+ATOM  10842  CB  TYR   717     -32.426 -14.201 -20.618  1.00 98.88           C  
+ATOM  10843  CG  TYR   717     -32.883 -12.773 -20.354  1.00 98.88           C  
+ATOM  10844  CD1 TYR   717     -33.666 -12.093 -21.310  1.00 98.88           C  
+ATOM  10845  CD2 TYR   717     -32.490 -12.105 -19.176  1.00 98.88           C  
+ATOM  10846  CE1 TYR   717     -34.028 -10.749 -21.100  1.00 98.88           C  
+ATOM  10847  CE2 TYR   717     -32.848 -10.760 -18.967  1.00 98.88           C  
+ATOM  10848  OH  TYR   717     -33.921  -8.761 -19.753  1.00 98.88           O  
+ATOM  10849  CZ  TYR   717     -33.604 -10.075 -19.938  1.00 98.88           C  
+ATOM  10859  N   THR   718     -32.447 -16.311 -18.035  1.00 98.93           N  
+ATOM  10860  CA  THR   718     -32.053 -16.369 -16.634  1.00 98.93           C  
+ATOM  10861  C   THR   718     -30.587 -15.925 -16.551  1.00 98.93           C  
+ATOM  10862  O   THR   718     -29.732 -16.501 -17.227  1.00 98.93           O  
+ATOM  10863  CB  THR   718     -32.148 -17.804 -16.048  1.00 98.93           C  
+ATOM  10864  CG2 THR   718     -31.656 -17.949 -14.593  1.00 98.93           C  
+ATOM  10865  OG1 THR   718     -33.494 -18.229 -16.082  1.00 98.93           O  
+ATOM  10873  N   LEU   719     -30.338 -14.921 -15.704  1.00 98.91           N  
+ATOM  10874  CA  LEU   719     -29.006 -14.458 -15.329  1.00 98.91           C  
+ATOM  10875  C   LEU   719     -28.745 -14.877 -13.881  1.00 98.91           C  
+ATOM  10876  O   LEU   719     -29.693 -14.985 -13.105  1.00 98.91           O  
+ATOM  10877  CB  LEU   719     -28.953 -12.920 -15.444  1.00 98.91           C  
+ATOM  10878  CG  LEU   719     -29.158 -12.375 -16.874  1.00 98.91           C  
+ATOM  10879  CD1 LEU   719     -29.356 -10.853 -16.858  1.00 98.91           C  
+ATOM  10880  CD2 LEU   719     -28.059 -12.810 -17.860  1.00 98.91           C  
+ATOM  10892  N   VAL   720     -27.464 -15.076 -13.545  1.00 98.93           N  
+ATOM  10893  CA  VAL   720     -27.011 -15.372 -12.189  1.00 98.93           C  
+ATOM  10894  C   VAL   720     -26.011 -14.287 -11.774  1.00 98.93           C  
+ATOM  10895  O   VAL   720     -25.060 -14.034 -12.507  1.00 98.93           O  
+ATOM  10896  CB  VAL   720     -26.326 -16.767 -12.101  1.00 98.93           C  
+ATOM  10897  CG1 VAL   720     -25.602 -17.050 -10.766  1.00 98.93           C  
+ATOM  10898  CG2 VAL   720     -27.345 -17.889 -12.369  1.00 98.93           C  
+ATOM  10908  N   ASP   721     -26.237 -13.695 -10.597  1.00 98.91           N  
+ATOM  10909  CA  ASP   721     -25.331 -12.750  -9.941  1.00 98.91           C  
+ATOM  10910  C   ASP   721     -24.696 -13.439  -8.721  1.00 98.91           C  
+ATOM  10911  O   ASP   721     -25.253 -14.408  -8.202  1.00 98.91           O  
+ATOM  10912  CB  ASP   721     -26.038 -11.437  -9.527  1.00 98.91           C  
+ATOM  10913  CG  ASP   721     -26.831 -10.734 -10.638  1.00 98.91           C  
+ATOM  10914  OD1 ASP   721     -26.467 -10.875 -11.828  1.00 98.91           O  
+ATOM  10915  OD2 ASP   721     -27.768  -9.992 -10.271  1.00 98.91           O  
+ATOM  10920  N   ALA   722     -23.534 -12.931  -8.288  1.00 98.91           N  
+ATOM  10921  CA  ALA   722     -22.747 -13.503  -7.196  1.00 98.91           C  
+ATOM  10922  C   ALA   722     -21.974 -12.418  -6.444  1.00 98.91           C  
+ATOM  10923  O   ALA   722     -21.657 -11.377  -7.023  1.00 98.91           O  
+ATOM  10924  CB  ALA   722     -21.799 -14.572  -7.764  1.00 98.91           C  
+ATOM  10930  N   ARG   723     -21.650 -12.713  -5.175  1.00 98.84           N  
+ATOM  10931  CA  ARG   723     -20.753 -11.910  -4.350  1.00 98.84           C  
+ATOM  10932  C   ARG   723     -19.971 -12.797  -3.373  1.00 98.84           C  
+ATOM  10933  O   ARG   723     -20.429 -13.878  -2.998  1.00 98.84           O  
+ATOM  10934  CB  ARG   723     -21.519 -10.777  -3.621  1.00 98.84           C  
+ATOM  10935  CG  ARG   723     -22.318 -11.189  -2.364  1.00 98.84           C  
+ATOM  10936  CD  ARG   723     -22.936 -10.009  -1.608  1.00 98.84           C  
+ATOM  10937  NE  ARG   723     -21.939  -9.147  -0.966  1.00 98.84           N  
+ATOM  10938  NH1 ARG   723     -21.652 -10.443   0.961  1.00 98.84           N  
+ATOM  10939  NH2 ARG   723     -20.461  -8.487   0.682  1.00 98.84           N  
+ATOM  10940  CZ  ARG   723     -21.356  -9.367   0.222  1.00 98.84           C  
+ATOM  10954  N   ILE   724     -18.838 -12.254  -2.915  1.00 98.82           N  
+ATOM  10955  CA  ILE   724     -18.086 -12.741  -1.770  1.00 98.82           C  
+ATOM  10956  C   ILE   724     -17.387 -11.541  -1.111  1.00 98.82           C  
+ATOM  10957  O   ILE   724     -16.622 -10.847  -1.776  1.00 98.82           O  
+ATOM  10958  CB  ILE   724     -17.082 -13.877  -2.133  1.00 98.82           C  
+ATOM  10959  CG1 ILE   724     -16.388 -14.456  -0.880  1.00 98.82           C  
+ATOM  10960  CG2 ILE   724     -16.045 -13.502  -3.214  1.00 98.82           C  
+ATOM  10961  CD1 ILE   724     -15.696 -15.806  -1.117  1.00 98.82           C  
+ATOM  10973  N   GLY   725     -17.700 -11.302   0.170  1.00 98.63           N  
+ATOM  10974  CA  GLY   725     -17.157 -10.218   0.983  1.00 98.63           C  
+ATOM  10975  C   GLY   725     -16.319 -10.799   2.124  1.00 98.63           C  
+ATOM  10976  O   GLY   725     -16.488 -11.958   2.500  1.00 98.63           O  
+ATOM  10980  N   TYR   726     -15.443  -9.965   2.706  1.00 98.53           N  
+ATOM  10981  CA  TYR   726     -14.666 -10.295   3.897  1.00 98.53           C  
+ATOM  10982  C   TYR   726     -14.320  -9.017   4.676  1.00 98.53           C  
+ATOM  10983  O   TYR   726     -13.800  -8.069   4.088  1.00 98.53           O  
+ATOM  10984  CB  TYR   726     -13.412 -11.122   3.531  1.00 98.53           C  
+ATOM  10985  CG  TYR   726     -12.659 -11.648   4.743  1.00 98.53           C  
+ATOM  10986  CD1 TYR   726     -11.564 -10.936   5.271  1.00 98.53           C  
+ATOM  10987  CD2 TYR   726     -13.094 -12.826   5.382  1.00 98.53           C  
+ATOM  10988  CE1 TYR   726     -10.939 -11.380   6.452  1.00 98.53           C  
+ATOM  10989  CE2 TYR   726     -12.473 -13.270   6.564  1.00 98.53           C  
+ATOM  10990  OH  TYR   726     -10.815 -12.945   8.271  1.00 98.53           O  
+ATOM  10991  CZ  TYR   726     -11.400 -12.539   7.107  1.00 98.53           C  
+ATOM  11001  N   ASP   727     -14.582  -9.048   5.992  1.00 97.69           N  
+ATOM  11002  CA  ASP   727     -14.209  -8.027   6.969  1.00 97.69           C  
+ATOM  11003  C   ASP   727     -12.781  -8.315   7.471  1.00 97.69           C  
+ATOM  11004  O   ASP   727     -12.587  -9.298   8.188  1.00 97.69           O  
+ATOM  11005  CB  ASP   727     -15.237  -8.004   8.134  1.00 97.69           C  
+ATOM  11006  CG  ASP   727     -14.925  -7.039   9.287  1.00 97.69           C  
+ATOM  11007  OD1 ASP   727     -14.298  -5.990   9.022  1.00 97.69           O  
+ATOM  11008  OD2 ASP   727     -15.374  -7.345  10.413  1.00 97.69           O  
+ATOM  11013  N   LEU   728     -11.825  -7.433   7.127  1.00 97.07           N  
+ATOM  11014  CA  LEU   728     -10.452  -7.471   7.646  1.00 97.07           C  
+ATOM  11015  C   LEU   728     -10.327  -6.908   9.077  1.00 97.07           C  
+ATOM  11016  O   LEU   728      -9.238  -6.986   9.641  1.00 97.07           O  
+ATOM  11017  CB  LEU   728      -9.460  -6.775   6.684  1.00 97.07           C  
+ATOM  11018  CG  LEU   728      -9.303  -7.473   5.315  1.00 97.07           C  
+ATOM  11019  CD1 LEU   728     -10.373  -7.016   4.309  1.00 97.07           C  
+ATOM  11020  CD2 LEU   728      -7.887  -7.264   4.748  1.00 97.07           C  
+ATOM  11032  N   GLY   729     -11.430  -6.420   9.675  1.00 95.40           N  
+ATOM  11033  CA  GLY   729     -11.523  -6.060  11.092  1.00 95.40           C  
+ATOM  11034  C   GLY   729     -11.373  -7.275  12.021  1.00 95.40           C  
+ATOM  11035  O   GLY   729     -10.975  -7.104  13.173  1.00 95.40           O  
+ATOM  11039  N   LYS   730     -11.626  -8.492  11.508  1.00 93.45           N  
+ATOM  11040  CA  LYS   730     -11.354  -9.767  12.175  1.00 93.45           C  
+ATOM  11041  C   LYS   730      -9.867 -10.177  12.102  1.00 93.45           C  
+ATOM  11042  O   LYS   730      -9.454 -11.033  12.882  1.00 93.45           O  
+ATOM  11043  CB  LYS   730     -12.269 -10.852  11.569  1.00 93.45           C  
+ATOM  11044  CG  LYS   730     -13.776 -10.527  11.631  1.00 93.45           C  
+ATOM  11045  CD  LYS   730     -14.332 -10.284  13.046  1.00 93.45           C  
+ATOM  11046  CE  LYS   730     -15.853 -10.058  13.073  1.00 93.45           C  
+ATOM  11047  NZ  LYS   730     -16.604 -11.267  12.688  1.00 93.45           N  
+ATOM  11061  N   LEU   731      -9.088  -9.535  11.210  1.00 94.44           N  
+ATOM  11062  CA  LEU   731      -7.626  -9.628  11.125  1.00 94.44           C  
+ATOM  11063  C   LEU   731      -6.927  -8.443  11.831  1.00 94.44           C  
+ATOM  11064  O   LEU   731      -5.702  -8.344  11.750  1.00 94.44           O  
+ATOM  11065  CB  LEU   731      -7.191  -9.718   9.640  1.00 94.44           C  
+ATOM  11066  CG  LEU   731      -7.772 -10.911   8.848  1.00 94.44           C  
+ATOM  11067  CD1 LEU   731      -7.306 -10.859   7.383  1.00 94.44           C  
+ATOM  11068  CD2 LEU   731      -7.452 -12.278   9.483  1.00 94.44           C  
+ATOM  11080  N   GLY   732      -7.696  -7.580  12.520  1.00 94.61           N  
+ATOM  11081  CA  GLY   732      -7.191  -6.457  13.312  1.00 94.61           C  
+ATOM  11082  C   GLY   732      -7.149  -5.133  12.531  1.00 94.61           C  
+ATOM  11083  O   GLY   732      -6.774  -4.118  13.117  1.00 94.61           O  
+ATOM  11087  N   LEU   733      -7.542  -5.118  11.245  1.00 95.37           N  
+ATOM  11088  CA  LEU   733      -7.610  -3.925  10.398  1.00 95.37           C  
+ATOM  11089  C   LEU   733      -9.046  -3.374  10.433  1.00 95.37           C  
+ATOM  11090  O   LEU   733      -9.787  -3.526   9.463  1.00 95.37           O  
+ATOM  11091  CB  LEU   733      -7.159  -4.288   8.960  1.00 95.37           C  
+ATOM  11092  CG  LEU   733      -5.714  -4.822   8.837  1.00 95.37           C  
+ATOM  11093  CD1 LEU   733      -5.444  -5.365   7.417  1.00 95.37           C  
+ATOM  11094  CD2 LEU   733      -4.663  -3.782   9.276  1.00 95.37           C  
+ATOM  11106  N   LYS   734      -9.439  -2.800  11.584  1.00 94.66           N  
+ATOM  11107  CA  LYS   734     -10.796  -2.312  11.848  1.00 94.66           C  
+ATOM  11108  C   LYS   734     -11.243  -1.192  10.894  1.00 94.66           C  
+ATOM  11109  O   LYS   734     -10.491  -0.249  10.649  1.00 94.66           O  
+ATOM  11110  CB  LYS   734     -10.925  -1.896  13.329  1.00 94.66           C  
+ATOM  11111  CG  LYS   734     -11.126  -3.076  14.302  1.00 94.66           C  
+ATOM  11112  CD  LYS   734     -12.524  -3.721  14.207  1.00 94.66           C  
+ATOM  11113  CE  LYS   734     -12.770  -4.798  15.274  1.00 94.66           C  
+ATOM  11114  NZ  LYS   734     -14.117  -5.385  15.144  1.00 94.66           N  
+ATOM  11128  N   GLY   735     -12.470  -1.352  10.374  1.00 95.02           N  
+ATOM  11129  CA  GLY   735     -13.094  -0.460   9.401  1.00 95.02           C  
+ATOM  11130  C   GLY   735     -12.755  -0.844   7.950  1.00 95.02           C  
+ATOM  11131  O   GLY   735     -13.421  -0.343   7.046  1.00 95.02           O  
+ATOM  11135  N   LEU   736     -11.762  -1.725   7.715  1.00 98.14           N  
+ATOM  11136  CA  LEU   736     -11.395  -2.211   6.386  1.00 98.14           C  
+ATOM  11137  C   LEU   736     -12.190  -3.480   6.047  1.00 98.14           C  
+ATOM  11138  O   LEU   736     -12.178  -4.432   6.827  1.00 98.14           O  
+ATOM  11139  CB  LEU   736      -9.867  -2.460   6.321  1.00 98.14           C  
+ATOM  11140  CG  LEU   736      -9.307  -2.784   4.915  1.00 98.14           C  
+ATOM  11141  CD1 LEU   736      -9.577  -1.663   3.896  1.00 98.14           C  
+ATOM  11142  CD2 LEU   736      -7.809  -3.137   4.981  1.00 98.14           C  
+ATOM  11154  N   ASP   737     -12.811  -3.477   4.860  1.00 98.29           N  
+ATOM  11155  CA  ASP   737     -13.437  -4.646   4.246  1.00 98.29           C  
+ATOM  11156  C   ASP   737     -13.089  -4.651   2.749  1.00 98.29           C  
+ATOM  11157  O   ASP   737     -12.742  -3.613   2.181  1.00 98.29           O  
+ATOM  11158  CB  ASP   737     -14.969  -4.731   4.463  1.00 98.29           C  
+ATOM  11159  CG  ASP   737     -15.775  -3.517   3.990  1.00 98.29           C  
+ATOM  11160  OD1 ASP   737     -15.914  -2.567   4.789  1.00 98.29           O  
+ATOM  11161  OD2 ASP   737     -16.255  -3.573   2.835  1.00 98.29           O  
+ATOM  11166  N   VAL   738     -13.226  -5.832   2.136  1.00 98.76           N  
+ATOM  11167  CA  VAL   738     -13.152  -6.032   0.692  1.00 98.76           C  
+ATOM  11168  C   VAL   738     -14.333  -6.899   0.235  1.00 98.76           C  
+ATOM  11169  O   VAL   738     -14.912  -7.627   1.042  1.00 98.76           O  
+ATOM  11170  CB  VAL   738     -11.831  -6.732   0.259  1.00 98.76           C  
+ATOM  11171  CG1 VAL   738     -10.608  -5.822   0.464  1.00 98.76           C  
+ATOM  11172  CG2 VAL   738     -11.610  -8.134   0.866  1.00 98.76           C  
+ATOM  11182  N   SER   739     -14.646  -6.821  -1.065  1.00 98.76           N  
+ATOM  11183  CA  SER   739     -15.618  -7.686  -1.723  1.00 98.76           C  
+ATOM  11184  C   SER   739     -15.297  -7.840  -3.212  1.00 98.76           C  
+ATOM  11185  O   SER   739     -14.701  -6.949  -3.809  1.00 98.76           O  
+ATOM  11186  CB  SER   739     -17.064  -7.202  -1.449  1.00 98.76           C  
+ATOM  11187  OG  SER   739     -17.373  -5.996  -2.121  1.00 98.76           O  
+ATOM  11193  N   LEU   740     -15.720  -8.979  -3.775  1.00 98.93           N  
+ATOM  11194  CA  LEU   740     -15.650  -9.299  -5.193  1.00 98.93           C  
+ATOM  11195  C   LEU   740     -17.060  -9.696  -5.633  1.00 98.93           C  
+ATOM  11196  O   LEU   740     -17.622 -10.640  -5.082  1.00 98.93           O  
+ATOM  11197  CB  LEU   740     -14.610 -10.422  -5.418  1.00 98.93           C  
+ATOM  11198  CG  LEU   740     -14.493 -10.937  -6.873  1.00 98.93           C  
+ATOM  11199  CD1 LEU   740     -14.119  -9.814  -7.862  1.00 98.93           C  
+ATOM  11200  CD2 LEU   740     -13.524 -12.135  -6.957  1.00 98.93           C  
+ATOM  11212  N   ASN   741     -17.591  -8.953  -6.611  1.00 98.91           N  
+ATOM  11213  CA  ASN   741     -18.939  -9.109  -7.157  1.00 98.91           C  
+ATOM  11214  C   ASN   741     -18.835  -9.510  -8.633  1.00 98.91           C  
+ATOM  11215  O   ASN   741     -17.860  -9.146  -9.290  1.00 98.91           O  
+ATOM  11216  CB  ASN   741     -19.701  -7.774  -6.999  1.00 98.91           C  
+ATOM  11217  CG  ASN   741     -19.899  -7.375  -5.531  1.00 98.91           C  
+ATOM  11218  ND2 ASN   741     -19.057  -6.474  -5.019  1.00 98.91           N  
+ATOM  11219  OD1 ASN   741     -20.807  -7.870  -4.870  1.00 98.91           O  
+ATOM  11226  N   ALA   742     -19.843 -10.249  -9.123  1.00 98.87           N  
+ATOM  11227  CA  ALA   742     -19.892 -10.767 -10.489  1.00 98.87           C  
+ATOM  11228  C   ALA   742     -21.347 -10.893 -10.957  1.00 98.87           C  
+ATOM  11229  O   ALA   742     -21.953 -11.951 -10.789  1.00 98.87           O  
+ATOM  11230  CB  ALA   742     -19.119 -12.095 -10.574  1.00 98.87           C  
+ATOM  11236  N   ASN   743     -21.871  -9.803 -11.542  1.00 98.83           N  
+ATOM  11237  CA  ASN   743     -23.191  -9.749 -12.181  1.00 98.83           C  
+ATOM  11238  C   ASN   743     -23.108 -10.389 -13.575  1.00 98.83           C  
+ATOM  11239  O   ASN   743     -22.188 -10.063 -14.325  1.00 98.83           O  
+ATOM  11240  CB  ASN   743     -23.673  -8.282 -12.279  1.00 98.83           C  
+ATOM  11241  CG  ASN   743     -23.884  -7.600 -10.922  1.00 98.83           C  
+ATOM  11242  ND2 ASN   743     -23.731  -6.274 -10.879  1.00 98.83           N  
+ATOM  11243  OD1 ASN   743     -24.196  -8.250  -9.927  1.00 98.83           O  
+ATOM  11250  N   ASN   744     -24.047 -11.305 -13.875  1.00 98.75           N  
+ATOM  11251  CA  ASN   744     -24.028 -12.217 -15.031  1.00 98.75           C  
+ATOM  11252  C   ASN   744     -22.768 -13.117 -14.994  1.00 98.75           C  
+ATOM  11253  O   ASN   744     -21.949 -13.085 -15.909  1.00 98.75           O  
+ATOM  11254  CB  ASN   744     -24.226 -11.447 -16.369  1.00 98.75           C  
+ATOM  11255  CG  ASN   744     -24.514 -12.334 -17.592  1.00 98.75           C  
+ATOM  11256  ND2 ASN   744     -24.590 -11.720 -18.773  1.00 98.75           N  
+ATOM  11257  OD1 ASN   744     -24.669 -13.550 -17.487  1.00 98.75           O  
+ATOM  11264  N   LEU   745     -22.645 -13.893 -13.906  1.00 98.75           N  
+ATOM  11265  CA  LEU   745     -21.560 -14.823 -13.584  1.00 98.75           C  
+ATOM  11266  C   LEU   745     -21.292 -15.888 -14.669  1.00 98.75           C  
+ATOM  11267  O   LEU   745     -20.134 -16.253 -14.875  1.00 98.75           O  
+ATOM  11268  CB  LEU   745     -21.895 -15.463 -12.212  1.00 98.75           C  
+ATOM  11269  CG  LEU   745     -20.896 -16.509 -11.661  1.00 98.75           C  
+ATOM  11270  CD1 LEU   745     -19.481 -15.924 -11.458  1.00 98.75           C  
+ATOM  11271  CD2 LEU   745     -21.448 -17.177 -10.384  1.00 98.75           C  
+ATOM  11283  N   LEU   746     -22.356 -16.347 -15.350  1.00 98.82           N  
+ATOM  11284  CA  LEU   746     -22.287 -17.334 -16.431  1.00 98.82           C  
+ATOM  11285  C   LEU   746     -21.825 -16.739 -17.777  1.00 98.82           C  
+ATOM  11286  O   LEU   746     -21.458 -17.509 -18.664  1.00 98.82           O  
+ATOM  11287  CB  LEU   746     -23.664 -18.019 -16.588  1.00 98.82           C  
+ATOM  11288  CG  LEU   746     -24.196 -18.727 -15.319  1.00 98.82           C  
+ATOM  11289  CD1 LEU   746     -25.589 -19.338 -15.579  1.00 98.82           C  
+ATOM  11290  CD2 LEU   746     -23.206 -19.764 -14.749  1.00 98.82           C  
+ATOM  11302  N   ASP   747     -21.848 -15.399 -17.902  1.00 98.73           N  
+ATOM  11303  CA  ASP   747     -21.480 -14.611 -19.083  1.00 98.73           C  
+ATOM  11304  C   ASP   747     -22.403 -14.916 -20.283  1.00 98.73           C  
+ATOM  11305  O   ASP   747     -21.926 -15.143 -21.396  1.00 98.73           O  
+ATOM  11306  CB  ASP   747     -19.966 -14.720 -19.424  1.00 98.73           C  
+ATOM  11307  CG  ASP   747     -19.431 -13.608 -20.338  1.00 98.73           C  
+ATOM  11308  OD1 ASP   747     -20.103 -12.559 -20.452  1.00 98.73           O  
+ATOM  11309  OD2 ASP   747     -18.322 -13.797 -20.880  1.00 98.73           O  
+ATOM  11314  N   LYS   748     -23.721 -14.918 -20.024  1.00 98.81           N  
+ATOM  11315  CA  LYS   748     -24.753 -15.130 -21.033  1.00 98.81           C  
+ATOM  11316  C   LYS   748     -24.786 -13.972 -22.045  1.00 98.81           C  
+ATOM  11317  O   LYS   748     -24.792 -12.809 -21.638  1.00 98.81           O  
+ATOM  11318  CB  LYS   748     -26.112 -15.343 -20.328  1.00 98.81           C  
+ATOM  11319  CG  LYS   748     -27.284 -15.630 -21.288  1.00 98.81           C  
+ATOM  11320  CD  LYS   748     -28.554 -16.103 -20.561  1.00 98.81           C  
+ATOM  11321  CE  LYS   748     -29.748 -16.342 -21.499  1.00 98.81           C  
+ATOM  11322  NZ  LYS   748     -29.476 -17.389 -22.500  1.00 98.81           N  
+ATOM  11336  N   ASP   749     -24.826 -14.332 -23.336  1.00 98.73           N  
+ATOM  11337  CA  ASP   749     -25.068 -13.421 -24.452  1.00 98.73           C  
+ATOM  11338  C   ASP   749     -26.573 -13.506 -24.761  1.00 98.73           C  
+ATOM  11339  O   ASP   749     -27.100 -14.607 -24.936  1.00 98.73           O  
+ATOM  11340  CB  ASP   749     -24.188 -13.797 -25.670  1.00 98.73           C  
+ATOM  11341  CG  ASP   749     -24.155 -12.765 -26.808  1.00 98.73           C  
+ATOM  11342  OD1 ASP   749     -24.890 -11.756 -26.729  1.00 98.73           O  
+ATOM  11343  OD2 ASP   749     -23.358 -12.997 -27.742  1.00 98.73           O  
+ATOM  11348  N   TYR   750     -27.234 -12.340 -24.785  1.00 98.78           N  
+ATOM  11349  CA  TYR   750     -28.681 -12.216 -24.932  1.00 98.78           C  
+ATOM  11350  C   TYR   750     -29.044 -10.781 -25.336  1.00 98.78           C  
+ATOM  11351  O   TYR   750     -28.354  -9.832 -24.958  1.00 98.78           O  
+ATOM  11352  CB  TYR   750     -29.403 -12.635 -23.619  1.00 98.78           C  
+ATOM  11353  CG  TYR   750     -29.241 -11.693 -22.432  1.00 98.78           C  
+ATOM  11354  CD1 TYR   750     -28.015 -11.634 -21.738  1.00 98.78           C  
+ATOM  11355  CD2 TYR   750     -30.299 -10.847 -22.038  1.00 98.78           C  
+ATOM  11356  CE1 TYR   750     -27.829 -10.712 -20.692  1.00 98.78           C  
+ATOM  11357  CE2 TYR   750     -30.120  -9.934 -20.982  1.00 98.78           C  
+ATOM  11358  OH  TYR   750     -28.692  -8.934 -19.330  1.00 98.78           O  
+ATOM  11359  CZ  TYR   750     -28.882  -9.859 -20.314  1.00 98.78           C  
+ATOM  11369  N   VAL   751     -30.184 -10.665 -26.031  1.00 98.89           N  
+ATOM  11370  CA  VAL   751     -30.907  -9.414 -26.225  1.00 98.89           C  
+ATOM  11371  C   VAL   751     -31.884  -9.248 -25.047  1.00 98.89           C  
+ATOM  11372  O   VAL   751     -32.699 -10.140 -24.806  1.00 98.89           O  
+ATOM  11373  CB  VAL   751     -31.683  -9.428 -27.573  1.00 98.89           C  
+ATOM  11374  CG1 VAL   751     -32.744  -8.323 -27.738  1.00 98.89           C  
+ATOM  11375  CG2 VAL   751     -30.703  -9.365 -28.758  1.00 98.89           C  
+ATOM  11385  N   ALA   752     -31.762  -8.120 -24.329  1.00 98.83           N  
+ATOM  11386  CA  ALA   752     -32.595  -7.782 -23.174  1.00 98.83           C  
+ATOM  11387  C   ALA   752     -34.042  -7.445 -23.568  1.00 98.83           C  
+ATOM  11388  O   ALA   752     -34.970  -7.925 -22.919  1.00 98.83           O  
+ATOM  11389  CB  ALA   752     -31.946  -6.620 -22.412  1.00 98.83           C  
+ATOM  11395  N   SER   753     -34.194  -6.663 -24.649  1.00 98.82           N  
+ATOM  11396  CA  SER   753     -35.459  -6.325 -25.301  1.00 98.82           C  
+ATOM  11397  C   SER   753     -35.192  -5.610 -26.634  1.00 98.82           C  
+ATOM  11398  O   SER   753     -34.044  -5.287 -26.947  1.00 98.82           O  
+ATOM  11399  CB  SER   753     -36.392  -5.516 -24.370  1.00 98.82           C  
+ATOM  11400  OG  SER   753     -35.907  -4.213 -24.114  1.00 98.82           O  
+ATOM  11406  N   CYS   754     -36.277  -5.367 -27.385  1.00 98.87           N  
+ATOM  11407  CA  CYS   754     -36.277  -4.523 -28.575  1.00 98.87           C  
+ATOM  11408  C   CYS   754     -37.524  -3.635 -28.530  1.00 98.87           C  
+ATOM  11409  O   CYS   754     -38.590  -4.114 -28.136  1.00 98.87           O  
+ATOM  11410  CB  CYS   754     -36.299  -5.372 -29.867  1.00 98.87           C  
+ATOM  11411  SG  CYS   754     -35.288  -6.876 -29.933  1.00 98.87           S  
+ATOM  11416  N   TYR   755     -37.386  -2.378 -28.980  1.00 98.19           N  
+ATOM  11417  CA  TYR   755     -38.523  -1.476 -29.179  1.00 98.19           C  
+ATOM  11418  C   TYR   755     -39.241  -1.782 -30.507  1.00 98.19           C  
+ATOM  11419  O   TYR   755     -40.470  -1.777 -30.547  1.00 98.19           O  
+ATOM  11420  CB  TYR   755     -38.052  -0.011 -29.100  1.00 98.19           C  
+ATOM  11421  CG  TYR   755     -39.148   1.050 -29.075  1.00 98.19           C  
+ATOM  11422  CD1 TYR   755     -39.861   1.378 -30.247  1.00 98.19           C  
+ATOM  11423  CD2 TYR   755     -39.413   1.769 -27.890  1.00 98.19           C  
+ATOM  11424  CE1 TYR   755     -40.794   2.430 -30.251  1.00 98.19           C  
+ATOM  11425  CE2 TYR   755     -40.353   2.818 -27.887  1.00 98.19           C  
+ATOM  11426  OH  TYR   755     -41.945   4.175 -29.076  1.00 98.19           O  
+ATOM  11427  CZ  TYR   755     -41.039   3.155 -29.071  1.00 98.19           C  
+ATOM  11437  N   SER   756     -38.449  -2.043 -31.557  1.00 98.36           N  
+ATOM  11438  CA  SER   756     -38.902  -2.422 -32.892  1.00 98.36           C  
+ATOM  11439  C   SER   756     -37.920  -3.433 -33.504  1.00 98.36           C  
+ATOM  11440  O   SER   756     -36.874  -3.722 -32.918  1.00 98.36           O  
+ATOM  11441  CB  SER   756     -39.101  -1.155 -33.757  1.00 98.36           C  
+ATOM  11442  OG  SER   756     -37.878  -0.596 -34.196  1.00 98.36           O  
+ATOM  11448  N   LEU   757     -38.270  -3.934 -34.699  1.00 98.58           N  
+ATOM  11449  CA  LEU   757     -37.459  -4.868 -35.487  1.00 98.58           C  
+ATOM  11450  C   LEU   757     -36.131  -4.277 -36.013  1.00 98.58           C  
+ATOM  11451  O   LEU   757     -35.298  -5.043 -36.490  1.00 98.58           O  
+ATOM  11452  CB  LEU   757     -38.309  -5.420 -36.655  1.00 98.58           C  
+ATOM  11453  CG  LEU   757     -39.635  -6.104 -36.245  1.00 98.58           C  
+ATOM  11454  CD1 LEU   757     -40.425  -6.562 -37.488  1.00 98.58           C  
+ATOM  11455  CD2 LEU   757     -39.434  -7.250 -35.232  1.00 98.58           C  
+ATOM  11467  N   ASP   758     -35.953  -2.949 -35.905  1.00 98.29           N  
+ATOM  11468  CA  ASP   758     -34.743  -2.210 -36.278  1.00 98.29           C  
+ATOM  11469  C   ASP   758     -33.862  -1.849 -35.066  1.00 98.29           C  
+ATOM  11470  O   ASP   758     -32.747  -1.377 -35.289  1.00 98.29           O  
+ATOM  11471  CB  ASP   758     -35.069  -0.927 -37.077  1.00 98.29           C  
+ATOM  11472  CG  ASP   758     -35.990  -1.148 -38.279  1.00 98.29           C  
+ATOM  11473  OD1 ASP   758     -35.650  -2.025 -39.103  1.00 98.29           O  
+ATOM  11474  OD2 ASP   758     -36.978  -0.390 -38.388  1.00 98.29           O  
+ATOM  11479  N   PHE   759     -34.349  -2.058 -33.826  1.00 98.65           N  
+ATOM  11480  CA  PHE   759     -33.684  -1.604 -32.600  1.00 98.65           C  
+ATOM  11481  C   PHE   759     -33.849  -2.605 -31.451  1.00 98.65           C  
+ATOM  11482  O   PHE   759     -34.715  -2.426 -30.595  1.00 98.65           O  
+ATOM  11483  CB  PHE   759     -34.195  -0.208 -32.197  1.00 98.65           C  
+ATOM  11484  CG  PHE   759     -33.850   0.893 -33.174  1.00 98.65           C  
+ATOM  11485  CD1 PHE   759     -32.541   1.405 -33.224  1.00 98.65           C  
+ATOM  11486  CD2 PHE   759     -34.792   1.308 -34.134  1.00 98.65           C  
+ATOM  11487  CE1 PHE   759     -32.212   2.352 -34.180  1.00 98.65           C  
+ATOM  11488  CE2 PHE   759     -34.445   2.256 -35.080  1.00 98.65           C  
+ATOM  11489  CZ  PHE   759     -33.156   2.768 -35.108  1.00 98.65           C  
+ATOM  11499  N   CYS   760     -32.967  -3.611 -31.447  1.00 98.86           N  
+ATOM  11500  CA  CYS   760     -32.719  -4.537 -30.347  1.00 98.86           C  
+ATOM  11501  C   CYS   760     -31.450  -4.123 -29.596  1.00 98.86           C  
+ATOM  11502  O   CYS   760     -30.521  -3.579 -30.197  1.00 98.86           O  
+ATOM  11503  CB  CYS   760     -32.565  -5.958 -30.907  1.00 98.86           C  
+ATOM  11504  SG  CYS   760     -34.094  -6.661 -31.563  1.00 98.86           S  
+ATOM  11509  N   TYR   761     -31.453  -4.399 -28.284  1.00 98.90           N  
+ATOM  11510  CA  TYR   761     -30.412  -3.976 -27.353  1.00 98.90           C  
+ATOM  11511  C   TYR   761     -29.839  -5.210 -26.665  1.00 98.90           C  
+ATOM  11512  O   TYR   761     -30.589  -5.951 -26.027  1.00 98.90           O  
+ATOM  11513  CB  TYR   761     -31.007  -3.011 -26.305  1.00 98.90           C  
+ATOM  11514  CG  TYR   761     -31.912  -1.949 -26.897  1.00 98.90           C  
+ATOM  11515  CD1 TYR   761     -31.369  -0.907 -27.674  1.00 98.90           C  
+ATOM  11516  CD2 TYR   761     -33.308  -2.046 -26.725  1.00 98.90           C  
+ATOM  11517  CE1 TYR   761     -32.223   0.024 -28.293  1.00 98.90           C  
+ATOM  11518  CE2 TYR   761     -34.161  -1.116 -27.340  1.00 98.90           C  
+ATOM  11519  OH  TYR   761     -34.451   0.794 -28.746  1.00 98.90           O  
+ATOM  11520  CZ  TYR   761     -33.618  -0.087 -28.131  1.00 98.90           C  
+ATOM  11530  N   PHE   762     -28.512  -5.378 -26.767  1.00 98.90           N  
+ATOM  11531  CA  PHE   762     -27.769  -6.385 -26.017  1.00 98.90           C  
+ATOM  11532  C   PHE   762     -27.769  -6.045 -24.525  1.00 98.90           C  
+ATOM  11533  O   PHE   762     -27.446  -4.913 -24.163  1.00 98.90           O  
+ATOM  11534  CB  PHE   762     -26.321  -6.473 -26.524  1.00 98.90           C  
+ATOM  11535  CG  PHE   762     -26.186  -6.978 -27.943  1.00 98.90           C  
+ATOM  11536  CD1 PHE   762     -26.321  -8.355 -28.222  1.00 98.90           C  
+ATOM  11537  CD2 PHE   762     -26.030  -6.067 -29.009  1.00 98.90           C  
+ATOM  11538  CE1 PHE   762     -26.211  -8.806 -29.530  1.00 98.90           C  
+ATOM  11539  CE2 PHE   762     -25.918  -6.540 -30.308  1.00 98.90           C  
+ATOM  11540  CZ  PHE   762     -25.996  -7.902 -30.562  1.00 98.90           C  
+ATOM  11550  N   GLY   763     -28.096  -7.046 -23.698  1.00 98.76           N  
+ATOM  11551  CA  GLY   763     -28.004  -6.943 -22.249  1.00 98.76           C  
+ATOM  11552  C   GLY   763     -26.537  -7.017 -21.806  1.00 98.76           C  
+ATOM  11553  O   GLY   763     -25.653  -7.390 -22.583  1.00 98.76           O  
+ATOM  11557  N   GLU   764     -26.290  -6.634 -20.544  1.00 98.75           N  
+ATOM  11558  CA  GLU   764     -24.954  -6.562 -19.955  1.00 98.75           C  
+ATOM  11559  C   GLU   764     -24.316  -7.959 -19.849  1.00 98.75           C  
+ATOM  11560  O   GLU   764     -24.926  -8.856 -19.266  1.00 98.75           O  
+ATOM  11561  CB  GLU   764     -25.044  -5.845 -18.589  1.00 98.75           C  
+ATOM  11562  CG  GLU   764     -23.673  -5.488 -17.974  1.00 98.75           C  
+ATOM  11563  CD  GLU   764     -23.782  -4.821 -16.603  1.00 98.75           C  
+ATOM  11564  OE1 GLU   764     -23.117  -3.777 -16.427  1.00 98.75           O  
+ATOM  11565  OE2 GLU   764     -24.496  -5.377 -15.739  1.00 98.75           O  
+ATOM  11572  N   LYS   765     -23.092  -8.099 -20.389  1.00 98.73           N  
+ATOM  11573  CA  LYS   765     -22.228  -9.275 -20.232  1.00 98.73           C  
+ATOM  11574  C   LYS   765     -21.731  -9.419 -18.776  1.00 98.73           C  
+ATOM  11575  O   LYS   765     -22.169  -8.680 -17.894  1.00 98.73           O  
+ATOM  11576  CB  LYS   765     -21.075  -9.201 -21.266  1.00 98.73           C  
+ATOM  11577  CG  LYS   765     -20.021  -8.111 -21.009  1.00 98.73           C  
+ATOM  11578  CD  LYS   765     -18.859  -8.094 -22.018  1.00 98.73           C  
+ATOM  11579  CE  LYS   765     -17.830  -9.211 -21.792  1.00 98.73           C  
+ATOM  11580  NZ  LYS   765     -16.656  -9.040 -22.666  1.00 98.73           N  
+ATOM  11594  N   ARG   766     -20.815 -10.368 -18.530  1.00 98.83           N  
+ATOM  11595  CA  ARG   766     -20.201 -10.555 -17.216  1.00 98.83           C  
+ATOM  11596  C   ARG   766     -19.421  -9.312 -16.750  1.00 98.83           C  
+ATOM  11597  O   ARG   766     -18.392  -8.983 -17.337  1.00 98.83           O  
+ATOM  11598  CB  ARG   766     -19.358 -11.835 -17.234  1.00 98.83           C  
+ATOM  11599  CG  ARG   766     -18.696 -12.181 -15.890  1.00 98.83           C  
+ATOM  11600  CD  ARG   766     -18.273 -13.650 -15.812  1.00 98.83           C  
+ATOM  11601  NE  ARG   766     -17.222 -13.962 -16.790  1.00 98.83           N  
+ATOM  11602  NH1 ARG   766     -17.688 -16.253 -16.962  1.00 98.83           N  
+ATOM  11603  NH2 ARG   766     -16.026 -15.293 -18.254  1.00 98.83           N  
+ATOM  11604  CZ  ARG   766     -16.984 -15.171 -17.327  1.00 98.83           C  
+ATOM  11618  N   ASN   767     -19.963  -8.655 -15.714  1.00 98.79           N  
+ATOM  11619  CA  ASN   767     -19.419  -7.466 -15.071  1.00 98.79           C  
+ATOM  11620  C   ASN   767     -18.861  -7.916 -13.715  1.00 98.79           C  
+ATOM  11621  O   ASN   767     -19.636  -8.130 -12.783  1.00 98.79           O  
+ATOM  11622  CB  ASN   767     -20.549  -6.406 -14.953  1.00 98.79           C  
+ATOM  11623  CG  ASN   767     -20.107  -5.042 -14.395  1.00 98.79           C  
+ATOM  11624  ND2 ASN   767     -20.655  -3.949 -14.927  1.00 98.79           N  
+ATOM  11625  OD1 ASN   767     -19.301  -4.958 -13.472  1.00 98.79           O  
+ATOM  11632  N   VAL   768     -17.527  -8.038 -13.645  1.00 98.89           N  
+ATOM  11633  CA  VAL   768     -16.791  -8.373 -12.430  1.00 98.89           C  
+ATOM  11634  C   VAL   768     -16.134  -7.093 -11.893  1.00 98.89           C  
+ATOM  11635  O   VAL   768     -15.456  -6.404 -12.656  1.00 98.89           O  
+ATOM  11636  CB  VAL   768     -15.669  -9.417 -12.699  1.00 98.89           C  
+ATOM  11637  CG1 VAL   768     -14.838  -9.775 -11.449  1.00 98.89           C  
+ATOM  11638  CG2 VAL   768     -16.244 -10.704 -13.309  1.00 98.89           C  
+ATOM  11648  N   THR   769     -16.326  -6.820 -10.593  1.00 98.79           N  
+ATOM  11649  CA  THR   769     -15.688  -5.710  -9.887  1.00 98.79           C  
+ATOM  11650  C   THR   769     -15.248  -6.171  -8.489  1.00 98.79           C  
+ATOM  11651  O   THR   769     -16.068  -6.635  -7.694  1.00 98.79           O  
+ATOM  11652  CB  THR   769     -16.618  -4.472  -9.727  1.00 98.79           C  
+ATOM  11653  CG2 THR   769     -16.964  -3.798 -11.058  1.00 98.79           C  
+ATOM  11654  OG1 THR   769     -17.830  -4.777  -9.054  1.00 98.79           O  
+ATOM  11662  N   ALA   770     -13.950  -5.971  -8.220  1.00 98.90           N  
+ATOM  11663  CA  ALA   770     -13.349  -6.007  -6.894  1.00 98.90           C  
+ATOM  11664  C   ALA   770     -13.455  -4.610  -6.271  1.00 98.90           C  
+ATOM  11665  O   ALA   770     -13.207  -3.620  -6.956  1.00 98.90           O  
+ATOM  11666  CB  ALA   770     -11.879  -6.433  -7.022  1.00 98.90           C  
+ATOM  11672  N   THR   771     -13.823  -4.567  -4.987  1.00 98.86           N  
+ATOM  11673  CA  THR   771     -14.036  -3.352  -4.209  1.00 98.86           C  
+ATOM  11674  C   THR   771     -13.279  -3.463  -2.878  1.00 98.86           C  
+ATOM  11675  O   THR   771     -13.205  -4.549  -2.304  1.00 98.86           O  
+ATOM  11676  CB  THR   771     -15.547  -3.160  -3.893  1.00 98.86           C  
+ATOM  11677  CG2 THR   771     -15.907  -1.954  -3.002  1.00 98.86           C  
+ATOM  11678  OG1 THR   771     -16.269  -3.034  -5.104  1.00 98.86           O  
+ATOM  11686  N   VAL   772     -12.768  -2.320  -2.405  1.00 98.77           N  
+ATOM  11687  CA  VAL   772     -12.233  -2.120  -1.064  1.00 98.77           C  
+ATOM  11688  C   VAL   772     -12.917  -0.884  -0.457  1.00 98.77           C  
+ATOM  11689  O   VAL   772     -13.094   0.119  -1.147  1.00 98.77           O  
+ATOM  11690  CB  VAL   772     -10.684  -1.944  -1.080  1.00 98.77           C  
+ATOM  11691  CG1 VAL   772     -10.170  -0.751  -1.913  1.00 98.77           C  
+ATOM  11692  CG2 VAL   772     -10.081  -1.885   0.336  1.00 98.77           C  
+ATOM  11702  N   ASN   773     -13.303  -0.990   0.821  1.00 98.44           N  
+ATOM  11703  CA  ASN   773     -13.893   0.099   1.599  1.00 98.44           C  
+ATOM  11704  C   ASN   773     -13.084   0.235   2.889  1.00 98.44           C  
+ATOM  11705  O   ASN   773     -12.790  -0.780   3.518  1.00 98.44           O  
+ATOM  11706  CB  ASN   773     -15.370  -0.191   1.952  1.00 98.44           C  
+ATOM  11707  CG  ASN   773     -16.266  -0.467   0.743  1.00 98.44           C  
+ATOM  11708  ND2 ASN   773     -16.915  -1.633   0.720  1.00 98.44           N  
+ATOM  11709  OD1 ASN   773     -16.378   0.365  -0.153  1.00 98.44           O  
+ATOM  11716  N   TYR   774     -12.763   1.479   3.267  1.00 98.46           N  
+ATOM  11717  CA  TYR   774     -12.034   1.796   4.487  1.00 98.46           C  
+ATOM  11718  C   TYR   774     -12.771   2.899   5.250  1.00 98.46           C  
+ATOM  11719  O   TYR   774     -12.751   4.053   4.822  1.00 98.46           O  
+ATOM  11720  CB  TYR   774     -10.578   2.187   4.151  1.00 98.46           C  
+ATOM  11721  CG  TYR   774      -9.719   2.529   5.361  1.00 98.46           C  
+ATOM  11722  CD1 TYR   774      -9.023   3.755   5.414  1.00 98.46           C  
+ATOM  11723  CD2 TYR   774      -9.630   1.632   6.449  1.00 98.46           C  
+ATOM  11724  CE1 TYR   774      -8.258   4.086   6.549  1.00 98.46           C  
+ATOM  11725  CE2 TYR   774      -8.873   1.966   7.586  1.00 98.46           C  
+ATOM  11726  OH  TYR   774      -7.459   3.526   8.743  1.00 98.46           O  
+ATOM  11727  CZ  TYR   774      -8.187   3.195   7.638  1.00 98.46           C  
+ATOM  11737  N   GLN   775     -13.379   2.506   6.379  1.00 97.78           N  
+ATOM  11738  CA  GLN   775     -13.953   3.402   7.376  1.00 97.78           C  
+ATOM  11739  C   GLN   775     -12.884   3.752   8.428  1.00 97.78           C  
+ATOM  11740  O   GLN   775     -12.023   2.923   8.726  1.00 97.78           O  
+ATOM  11741  CB  GLN   775     -15.203   2.728   7.982  1.00 97.78           C  
+ATOM  11742  CG  GLN   775     -15.987   3.602   8.987  1.00 97.78           C  
+ATOM  11743  CD  GLN   775     -17.290   2.954   9.464  1.00 97.78           C  
+ATOM  11744  NE2 GLN   775     -17.768   3.355  10.643  1.00 97.78           N  
+ATOM  11745  OE1 GLN   775     -17.880   2.127   8.773  1.00 97.78           O  
+ATOM  11754  N   PHE   776     -12.960   4.978   8.971  1.00 94.95           N  
+ATOM  11755  CA  PHE   776     -12.001   5.522   9.948  1.00 94.95           C  
+ATOM  11756  C   PHE   776     -12.567   6.790  10.677  1.00 94.95           C  
+ATOM  11757  O   PHE   776     -13.704   7.184  10.328  1.00 94.95           O  
+ATOM  11758  CB  PHE   776     -10.625   5.852   9.287  1.00 94.95           C  
+ATOM  11759  CG  PHE   776     -10.620   6.823   8.110  1.00 94.95           C  
+ATOM  11760  CD1 PHE   776     -10.973   6.382   6.816  1.00 94.95           C  
+ATOM  11761  CD2 PHE   776     -10.399   8.200   8.323  1.00 94.95           C  
+ATOM  11762  CE1 PHE   776     -11.041   7.284   5.765  1.00 94.95           C  
+ATOM  11763  CE2 PHE   776     -10.461   9.087   7.256  1.00 94.95           C  
+ATOM  11764  CZ  PHE   776     -10.776   8.630   5.982  1.00 94.95           C  
+ATOM  11765  OXT PHE   776     -11.812   7.237  11.571  1.00 94.95           O  
+TER
+END
\ No newline at end of file
diff --git a/modules/mol/alg/tests/testfiles/T1118v1LG035_1_1_1.sdf b/modules/mol/alg/tests/testfiles/T1118v1LG035_1_1_1.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..cf89833133af885774afe8d95f9f64181d635853
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/T1118v1LG035_1_1_1.sdf
@@ -0,0 +1,7 @@
+FE
+     RDKit          3D
+
+  1  0  0  0  0  0  0  0  0  0999 V2000
+  -35.5550    8.2920  -29.2570 Fe  0  0  0  0  0 15  0  0  0  0  0  0
+M  CHG  1   1   3
+M  END
\ No newline at end of file
diff --git a/modules/mol/alg/tests/testfiles/T1118v1_001.sdf b/modules/mol/alg/tests/testfiles/T1118v1_001.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..b1d8225d9d7f948e403bffbd33e2b82d426e46bc
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/T1118v1_001.sdf
@@ -0,0 +1,7 @@
+C
+
+
+  1  0  0  0  0  0            999 V2000
+    9.6360  -32.3740    0.8850 Fe  0  0  0  0  0  0
+M  END
+$$$$
diff --git a/modules/mol/base/doc/editors.rst b/modules/mol/base/doc/editors.rst
index 24162f9faf5980fcbab03d0b145fce1d0bd5fa6e..01214c4b3a3798d3fedf10a345b04aee56d42c19 100644
--- a/modules/mol/base/doc/editors.rst
+++ b/modules/mol/base/doc/editors.rst
@@ -439,39 +439,6 @@ Euclidian space.
   
      Set the transformed position of atoms. This method will also update the
      original position of atoms by applying the inverse of the entity transform.
-
-     Setting all positions at once is by far faster than call the function for
-     each atom, but it is only available if OpenStructure was compiled with an
-     enabled ``USE_NUMPY`` flag (see :ref:`here <cmake-flags>` for details). The
-     fastest option to work with all atom positions externally is to extract the
-     list of :attr:`~ost.mol.EntityHandle.atoms` with
-     :meth:`ost.mol.EntityHandle.GetPositions` (with *sort_by_index = False*).
-     Then extract a buffered editor and use the same list of atoms with a
-     modified numpy array as input to this function. Example:
-
-     .. code-block:: python
-
-       # get atom list and positions
-       atom_list = ent.atoms
-       positions = ent.GetPositions(False)
-       # modify positions but keep ent and atom_list unchanged
-       # ...
-       # apply changes to entity all at once
-       edi = ent.EditXCS(mol.BUFFERED_EDIT)
-       edi.SetAtomPos(atom_list, positions)
-       edi.UpdateICS()
-     
-     :param atom: A valid atom handle
-     :type  atom: :class:`ost.mol.AtomHandle`
-     :param atom_list: A valid atom handle list or a list of atom :attr:`indices
-                       <ost.mol.AtomHandle.index>`.
-     :type  atom_list: :class:`ost.mol.AtomHandleList` or :class:`list` of
-                       :class:`int`
-     :param pos: The new position
-     :type  pos: :class:`~ost.geom.Vec3`
-     :param pos_list: An array of positions (shape [*len(atom_list)*, 3],
-                      preferably contiguous array in memory (C order)).
-     :type  pos_list: :class:`numpy.array`
     
   .. method:: SetAtomOriginalPos(atom, pos)
               SetAtomOriginalPos(atom_list, pos_list)
diff --git a/modules/mol/base/doc/entity.rst b/modules/mol/base/doc/entity.rst
index 4238bfbce5e930c14ac18a1374eb75aeddaba71a..6d8f4ea104e66dc0996b1e23cda9188b54bedb31 100644
--- a/modules/mol/base/doc/entity.rst
+++ b/modules/mol/base/doc/entity.rst
@@ -131,14 +131,6 @@ Entity Handle
 
     :type: Vec3
 
-  .. attribute:: positions
-
-    Equivalent to calling :meth:`GetPositions` with *sort_by_index = True*. This
-    property is read-only and only available if OpenStructure was compiled with
-    an enabled ``USE_NUMPY`` flag (see :ref:`here <cmake-flags>` for details).
-
-    :type: :class:`numpy.array`
-
   .. attribute:: valid
 
     Validity of handle.
@@ -321,17 +313,6 @@ Entity Handle
   .. method:: GetGeometricCenter()
 
     See :attr:`geometric_center`
-
-  .. method:: GetPositions(sort_by_index=True)
-
-    :return: Array of atom positions for this entity.
-    :rtype:  :class:`numpy.array` (shape [:attr:`atom_count`, 3])
-    :param sort_by_index: If True, the atoms are sorted by their
-                          :attr:`~AtomHandle.index`. Otherwise, they are sorted
-                          as they appear in the :attr:`atoms` list.
-
-    This method is only available if OpenStructure was compiled with an enabled
-    ``USE_NUMPY`` flag (see :ref:`here <cmake-flags>` for details).
     
   .. method:: FindWithin(pos, radius)
   
diff --git a/modules/mol/base/doc/mol.rst b/modules/mol/base/doc/mol.rst
index a416911491999891f73e81cfa6de2c9ef085b944..37f7a811fde4187ac26853de7f4e884a375b3c50 100644
--- a/modules/mol/base/doc/mol.rst
+++ b/modules/mol/base/doc/mol.rst
@@ -8,9 +8,12 @@
 The mol module implements data structures to work with molecular datasets. At its heart lie the :class:`EntityHandle` and :class:`EntityView` classes which represent molecular structures such as proteins, DNA, RNA and small molecules. There are also classes to deal with molecular surfaces.
 
 .. toctree::
+  :maxdepth: 2
   
   entity
   editors
   query
   surface
   traj
+  ../alg/molalg
+  ../mm/molmm
\ No newline at end of file
diff --git a/modules/mol/base/pymod/export_editors.cc b/modules/mol/base/pymod/export_editors.cc
index e20ee4d4e11b5b8e7b658926667cb85005c2c5e2..e2cd89b9b7730a5e7245ed93a2818a57a55e9d06 100644
--- a/modules/mol/base/pymod/export_editors.cc
+++ b/modules/mol/base/pymod/export_editors.cc
@@ -29,18 +29,6 @@ using namespace boost::python;
 using namespace ost;
 using namespace ost::mol;
 
-/* Including NumPy headers produces compiler warnings. The ones about "Using
-   deprecated NumPy API..." we can not get rid of. The highest NumPy version we
-   support is 1.6 while the non-deprecated API starts with version 1.7.
-   Also see the comment in modules/gfx/pymod/export_primlist.cc for further
-   information.
-*/
-#if OST_NUMPY_SUPPORT_ENABLED
-#include <numpy/numpyconfig.h>
-#define NPY_NO_DEPRECATED_API NPY_1_6_API_VERSION
-#include <numpy/arrayobject.h>
-#endif
-
 namespace {
 
 BondHandle (EditorBase::*connect_a)(const AtomHandle&, 
@@ -93,74 +81,6 @@ void (ICSEditor::*rotate_torsion_b)(const AtomHandle&, const AtomHandle&,
 
 void (EditorBase::*renumber_chain_a)(ChainHandle,const ResNumList&)=&EditorBase::RenumberChain;
 void (EditorBase::*renumber_chain_b)(const ChainHandle&,int, bool)=&EditorBase::RenumberChain;
-#if OST_NUMPY_SUPPORT_ENABLED
-template<typename T, bool O>
-void set_pos2_nc_t(XCSEditor& e, const AtomHandleList& alist, PyArrayObject* na)
-{
-  size_t count=0;
-  for(AtomHandleList::const_iterator ait=alist.begin();ait!=alist.end();++ait,++count) {
-    if(O) {
-      e.SetAtomOriginalPos(*ait,geom::Vec3(static_cast<Real>(*reinterpret_cast<T*>(PyArray_GETPTR2(na,count,0))),
-                                           static_cast<Real>(*reinterpret_cast<T*>(PyArray_GETPTR2(na,count,1))),
-                                           static_cast<Real>(*reinterpret_cast<T*>(PyArray_GETPTR2(na,count,2)))));
-    } else {
-      e.SetAtomTransformedPos(*ait,geom::Vec3(static_cast<Real>(*reinterpret_cast<T*>(PyArray_GETPTR2(na,count,0))),
-                                              static_cast<Real>(*reinterpret_cast<T*>(PyArray_GETPTR2(na,count,1))),
-                                              static_cast<Real>(*reinterpret_cast<T*>(PyArray_GETPTR2(na,count,2)))));
-    }
-  }
-}
-
-template<bool O>
-void set_pos2_t(XCSEditor& e, const AtomHandleList& alist, object pyobj)
-{
-  size_t acount = alist.size();
-  
-  if(!PyArray_Check(pyobj.ptr())) {
-    throw Error("expected a numpy array");
-    return;
-  }
-  PyArrayObject* na=reinterpret_cast<PyArrayObject*>(pyobj.ptr());
-  
-  if(PyArray_NDIM(na)!=2 || PyArray_DIM(na,0)!=int(acount) || PyArray_DIM(na,1)!=3) {
-    throw Error("expected a numpy array of shape (NAtoms, 3)");
-    return;
-  }
-  
-  if(PyArray_ISCONTIGUOUS(na)) {
-    if(PyArray_TYPE(na)==NPY_FLOAT) {
-      if(O) {
-        e.SetAtomOriginalPos(alist,reinterpret_cast<float*>(PyArray_DATA(na)));
-      } else {
-        e.SetAtomTransformedPos(alist,reinterpret_cast<float*>(PyArray_DATA(na)));
-      }
-    } else if(PyArray_TYPE(na)==NPY_DOUBLE) {
-      if(O) {
-        e.SetAtomOriginalPos(alist,reinterpret_cast<double*>(PyArray_DATA(na)));
-      } else {
-        e.SetAtomTransformedPos(alist,reinterpret_cast<double*>(PyArray_DATA(na)));
-      }
-    } else {
-      throw Error("expected a numpy array of type float or double");
-      return;
-    }
-  } else {
-    // non-contiguous
-#if 0
-    throw Error("expected contiguous numpy array");
-#else
-    if(PyArray_TYPE(na)==NPY_FLOAT) {
-      set_pos2_nc_t<float,O>(e,alist,na);
-    } else if(PyArray_TYPE(na)==NPY_DOUBLE) {
-      set_pos2_nc_t<double,O>(e,alist,na);
-    } else {
-      throw Error("expected a numpy array of type float or double");
-      return;
-    }
-#endif
-  }
-}
-#endif
 
 void set_pos(XCSEditor& e, object o1, object o2, bool trans)
 {
@@ -174,50 +94,7 @@ void set_pos(XCSEditor& e, object o1, object o2, bool trans)
     }
     return;
   }
-
-#if OST_NUMPY_SUPPORT_ENABLED
-
-  extract<AtomHandleList> eal(o1);
-  if(eal.check()) {
-    if(trans) {
-      set_pos2_t<false>(e,eal(),o2);
-    } else {
-      set_pos2_t<true>(e,eal(),o2);
-    }
-    return;
-  }
-
-  std::map<unsigned long,AtomHandle> amap;
-  impl::EntityImplPtr ei=e.GetEntity().Impl();
-  for(impl::ChainImplList::iterator cit=ei->GetChainList().begin();
-      cit!=ei->GetChainList().end();++cit) {
-    for (impl::ResidueImplList::iterator rit = (*cit)->GetResidueList().begin(),
-         ret = (*cit)->GetResidueList().end(); rit != ret; ++rit) {
-           
-      for (impl::AtomImplList::iterator ait = (*rit)->GetAtomList().begin(), 
-           aet = (*rit)->GetAtomList().end(); ait != aet; ++ait) {
-
-        amap[(*ait)->GetIndex()]=*ait;
-      }
-    }
-  }
-
-  AtomHandleList alist;
-  for(int i=0;i<len(o1);++i) {
-    int gid = extract<int>(o1[i]);
-    std::map<unsigned long,AtomHandle>::iterator ait=amap.find(static_cast<unsigned long>(gid));
-    alist.push_back(ait==amap.end() ? AtomHandle() : ait->second);
-  }
-
-  if(trans) {
-    set_pos2_t<false>(e,alist,o2);
-  } else {
-    set_pos2_t<true>(e,alist,o2);
-  }
-
-#else
   throw Error("SetAtom*Pos(...,ndarray) not available, because numpy support not compiled in");
-#endif
 }
 
 void set_o_pos(XCSEditor& e, object o1, object o2)
@@ -234,14 +111,6 @@ void set_t_pos(XCSEditor& e, object o1, object o2)
 
 void export_Editors()
 {
-#if OST_NUMPY_SUPPORT_ENABLED
-  // The following define enforces no return value when calling import_array
-  #undef NUMPY_IMPORT_ARRAY_RETVAL
-  #define NUMPY_IMPORT_ARRAY_RETVAL
-  import_array();
-#endif
-
-
   class_<EditorBase>("EditorBase", no_init)
     .def("InsertChain", insert_chain_a)
     .def("InsertChain", insert_chain_b,(arg("chain_name"),arg("chain"), arg("deep")=false))
diff --git a/modules/mol/base/pymod/export_entity.cc b/modules/mol/base/pymod/export_entity.cc
index bd2e97248f2ebd6ff6d0e253b1286d7581350637..b12feb7bcb187a9687b74afdc9c46f2c699d7b49 100644
--- a/modules/mol/base/pymod/export_entity.cc
+++ b/modules/mol/base/pymod/export_entity.cc
@@ -35,18 +35,6 @@ using namespace ost::mol;
 
 #include <ost/export_helper/generic_property_def.hh>
 
-/* Including NumPy headers produces compiler warnings. The ones about "Using
-   deprecated NumPy API..." we can not get rid of. The highest NumPy version we
-   support is 1.6 while the non-deprecated API starts with version 1.7.
-   Also see the comment in modules/gfx/pymod/export_primlist.cc for further
-   information.
-*/
-#if OST_NUMPY_SUPPORT_ENABLED
-#include <numpy/numpyconfig.h>
-#define NPY_NO_DEPRECATED_API NPY_1_6_API_VERSION
-#include <numpy/arrayobject.h>
-#endif
-
 namespace {
 EntityHandle create1() {  return CreateEntity(); }
 
@@ -76,53 +64,6 @@ ICSEditor depr_request_ics_editor(EntityHandle e, EditMode m)
   return e.EditICS(m);
 }
 
-
-#if OST_NUMPY_SUPPORT_ENABLED
-
-bool less_index(const mol::AtomHandle& a1, const mol::AtomHandle& a2)
-{
-  return a1.GetIndex()<a2.GetIndex();
-}
-PyObject* get_pos2(EntityHandle& entity, bool id_sorted)
-{
-  npy_intp dims[]={entity.GetAtomCount(),3};
-  PyObject* na = PyArray_SimpleNew(2,dims,NPY_FLOAT);
-  npy_float* nad = reinterpret_cast<npy_float*>(PyArray_DATA(na));
-  if(id_sorted) {
-    AtomHandleList alist = entity.GetAtomList();
-    std::sort(alist.begin(),alist.end(),less_index);
-    for(AtomHandleList::const_iterator it=alist.begin();it!=alist.end();++it,nad+=3) {
-      geom::Vec3 pos=(*it).GetPos();
-      nad[0]=static_cast<npy_float>(pos[0]);
-      nad[1]=static_cast<npy_float>(pos[1]);
-      nad[2]=static_cast<npy_float>(pos[2]);
-    }
-  } else {
-    impl::EntityImplPtr ei=entity.Impl();
-    for(impl::ChainImplList::iterator cit=ei->GetChainList().begin();
-        cit!=ei->GetChainList().end();++cit) {
-      for (impl::ResidueImplList::iterator rit = (*cit)->GetResidueList().begin(),
-          ret = (*cit)->GetResidueList().end(); rit != ret; ++rit) {
-            
-        for (impl::AtomImplList::iterator ait = (*rit)->GetAtomList().begin(), 
-            aet = (*rit)->GetAtomList().end(); ait != aet; ++ait, nad+=3) {
-
-          geom::Vec3 pos=(*ait)->TransformedPos();
-          nad[0]=static_cast<npy_float>(pos[0]);
-          nad[1]=static_cast<npy_float>(pos[1]);
-          nad[2]=static_cast<npy_float>(pos[2]);
-    }}}
-  }
-  return na;
-}
-
-PyObject* get_pos1(EntityHandle& entity)
-{
-  return get_pos2(entity,true);
-}
-
-#endif
-
 geom::Mat4 depr_get_transformation_matrix(const EntityHandle& eh)
 {
   return eh.GetTransformationMatrix();
@@ -137,13 +78,6 @@ bool depr_is_transformation_identity(const EntityHandle& eh)
 
 void export_Entity()
 {
-#if OST_NUMPY_SUPPORT_ENABLED
-  // The following define enforces no return value when calling import_array
-  #undef NUMPY_IMPORT_ARRAY_RETVAL
-  #define NUMPY_IMPORT_ARRAY_RETVAL
-  import_array();
-#endif
-
   class_<EntityBase> ent_base("EntityBase", no_init);
   ent_base
     .def(self_ns::str(self))
@@ -229,11 +163,6 @@ void export_Entity()
     .def("GetHashCode", &EntityHandle::GetHashCode) 
     .def(self==self)
     .def(self!=self)
-#if OST_NUMPY_SUPPORT_ENABLED
-    .def("GetPositions",get_pos1)
-    .def("GetPositions",get_pos2)
-    .add_property("positions",get_pos1)
-#endif
   ;
 
   def("CreateEntity",create1);
diff --git a/modules/mol/base/src/impl/atom_impl.hh b/modules/mol/base/src/impl/atom_impl.hh
index 658184a4237e1696daf4a6b05d741231b21e3263..006613498400de81e68ec6bc6c644930fd59fec0 100644
--- a/modules/mol/base/src/impl/atom_impl.hh
+++ b/modules/mol/base/src/impl/atom_impl.hh
@@ -85,6 +85,10 @@ public:
     return connector_list_;
   }
 
+  ConnectorImplList& GetSecondaryConnectors() {
+    return connector_list_;
+  }
+
   void AddSecondaryConnector(const ConnectorImplP& bp);
   
   // updates position and then follows secondary connectors
@@ -225,6 +229,8 @@ public:
 
   unsigned long GetIndex() const {return index_;}
   void SetIndex(unsigned long index) {index_=index;}
+
+  void SetFragment(FragmentImplP fragment) { fragment_ = fragment; }
                      
 private:
   ResidueImplW res_;
diff --git a/modules/mol/base/src/impl/entity_impl.cc b/modules/mol/base/src/impl/entity_impl.cc
index 4d378dbbe437aad6f1b79d9bcd9b3643ae6554cd..dfcbcd6ac8df969cedc09327697ea3da097e8a8f 100644
--- a/modules/mol/base/src/impl/entity_impl.cc
+++ b/modules/mol/base/src/impl/entity_impl.cc
@@ -20,6 +20,7 @@
 #include <sys/time.h>
 #endif
 #include <map>
+#include <stack>
 
 #include <boost/shared_ptr.hpp>
 #include <boost/version.hpp>
@@ -60,6 +61,109 @@
 using boost::logic::tribool;
 using boost::logic::indeterminate;
 
+namespace{
+
+// TraceDirectionality calls were performed recursively on AtomImpl pointers.
+// For large polymer chains segfaults were observed which were likely caused
+// by filling up the stack memory. The following is basically a one to one
+// reimplementation using an actual stack data structure without the recursive.
+// calls. Don't blame me for inefficient code.
+
+// The original behavior can be re-activated by just uncommenting the respective
+// line in EntityImpl::TraceDirectionality and comment out the call to Trace
+struct TraceParam{
+  TraceParam(ost::mol::impl::AtomImplPtr at,
+             ost::mol::impl::FragmentImplP frag,
+             ost::mol::impl::ConnectorImplP conn,
+             int n): at(at), frag(frag), conn(conn), n(n) { }
+  ost::mol::impl::AtomImplPtr at;
+  ost::mol::impl::FragmentImplP frag;
+  ost::mol::impl::ConnectorImplP conn;
+  int n;
+};
+
+void Trace(ost::mol::impl::AtomImplPtr at,
+           ost::mol::impl::FragmentImplP frag,
+           ost::mol::impl::ConnectorImplP conn,
+           int n, unsigned int& count) {
+
+  std::stack<TraceParam> param_stack;
+  param_stack.emplace(at, frag, conn, 0);
+
+  while(!param_stack.empty()) {
+
+    TraceParam param = param_stack.top();
+    param_stack.pop();
+
+    if (param.conn) {
+#if !defined(NDEBUG)
+      if (param.conn->GetFirst()==param.at) {
+        LOG_TRACE("dir:" << String(param.n,' ') << " atom " << param.at->GetResidue()->GetNumber()
+                  << "." << param.at->Name() << "  [" << param.conn->GetSecond()->GetQualifiedName()
+                  << " ]");
+      } else {
+        LOG_TRACE("dir:" << String(param.n,' ') << " atom " << param.at->GetResidue()->GetNumber()
+                  << "." << param.at->Name() << "  [" << param.conn->GetFirst()->GetQualifiedName()
+                  << " ]");
+      }
+#endif
+    } else {
+      LOG_TRACE("dir:" << String(param.n,' ') << " atom " << param.at->GetResidue()->GetNumber()
+                << "." << param.at->Name() << "  [ ]");
+    }
+
+    // presence of a primary connector indicates ring closure
+    if (param.at->IsTraced()){
+      continue;
+    }
+
+    // recursive count
+    count+=1;
+    param.at->SetTraced(true);
+    param.at->SetFragment(frag);
+
+    // assumes that AtomImpl::ClearDirectionality was called before.
+    // This transfers all connectors to secondary connectors and wipes
+    // primary connector
+    ost::mol::impl::ConnectorImplList& connector_list = param.at->GetSecondaryConnectors();
+
+    if (param.conn) {
+      ost::mol::impl::ConnectorImplList::iterator prim_it=connector_list.end();
+      for (ost::mol::impl::ConnectorImplList::iterator it=connector_list.begin();
+           it!=connector_list.end(); ++it) {
+        ost::mol::impl::ConnectorImplP c=*it;
+        if (c->GetFirst() == param.at) {
+          param_stack.emplace(c->GetSecond(), frag, c, param.n+1);
+        } else {
+          if (c==param.conn) {
+            prim_it=it; // found primary connector => thats basically the incoming connector
+          } else {
+            c->Switch(); // reverse order of connector
+            param_stack.emplace(c->GetSecond(), frag, c, param.n+1);
+          }
+        }
+      }
+      if (prim_it!=connector_list.end()) {
+        param.at->SetPrimaryConnector(*prim_it);
+        connector_list.erase(prim_it); // directly operate on atoms connector list
+      }
+    } else {
+      for (ost::mol::impl::ConnectorImplList::iterator it=connector_list.begin();
+           it!=connector_list.end(); ++it) {
+        ost::mol::impl::ConnectorImplP c=*it;
+        if (c->GetFirst() == param.at) {
+          param_stack.emplace(c->GetSecond(), frag, c, param.n+1);
+        } else {
+          c->Switch(); // reverse order of connector
+          param_stack.emplace(c->GetSecond(), frag, c, param.n+1);
+        }
+      }
+    }
+  }
+}
+
+} // anon ns
+
 
 namespace ost { namespace mol { namespace impl {
 
@@ -323,7 +427,7 @@ AtomImplPtr EntityImpl::CreateAtom(const ResidueImplPtr& rp,
 
 void EntityImpl::DeleteAtom(const AtomImplPtr& atom) {
   atom_map_.erase(atom.get());
-  atom_organizer_.Remove(atom);
+  atom_organizer_.Remove(atom, atom->TransformedPos());
 }
 
 ResidueImplPtr EntityImpl::CreateResidue(const ChainImplPtr& cp,
@@ -581,8 +685,15 @@ void EntityImpl::TraceDirectionality()
         FragmentImplP frag( new FragmentImpl(it->second));
 #endif
         fragment_list_.push_back(frag);
-        it->second->TraceDirectionality(frag,ConnectorImplP(), 0, 
-                                        traced_atom_count);
+
+        // Recursive call to TraceDirectionality triggered issues with recursive
+        // depth and resulted in segfaults for very large polymer chains.
+        // Trace in anonymous namespace implements the same functionality but
+        // without recursion. Old behavior with recursion can be enabled
+        // by just swapping the function calls again.
+        Trace(it->second, frag, ConnectorImplP(), 0, traced_atom_count);
+        //it->second->TraceDirectionality(frag,ConnectorImplP(), 0,
+        //                                traced_atom_count);
       }
     }
     if(traced_atom_count<atom_map_.size()) {
diff --git a/modules/mol/base/src/spatial_organizer.hh b/modules/mol/base/src/spatial_organizer.hh
index 413bc6af478e5c50c438e2ff4ac59f223376138d..fce132a258574fa59bf012b185ec46c715a4fdee 100644
--- a/modules/mol/base/src/spatial_organizer.hh
+++ b/modules/mol/base/src/spatial_organizer.hh
@@ -113,6 +113,23 @@ public:
     }
   }
 
+  void Remove(const ITEM& item, const VEC& pos) {
+    // variation of the above, first try in organizer bucket
+    // for which you give a hint with pos. If this is successful,
+    // return. Call naive Remove otherwise
+    Index indx=gen_index(pos);
+    typename ItemMap::iterator i = map_.find(indx);
+    if(i != map_.end()) {
+      for (size_t j=0; j<i->second.size(); ++j) {
+        if (i->second[j].item==item) {
+          i->second.erase(i->second.begin()+j);
+          return;
+        }
+      }
+    }
+    Remove(item);
+  }
+
   bool HasWithin(const VEC& pos, Real dist) const {
     Real dist2=dist*dist;
     Index imin = Index::Max(min_, gen_index(pos-VEC(dist,dist,dist)));
diff --git a/modules/mol/base/tests/CMakeLists.txt b/modules/mol/base/tests/CMakeLists.txt
index 591eadd8617e46e8ce233a42dfc9f7b67ffd4df6..8a97c347ee33a3fddaae5ec4c3eeba9b23c08fae 100644
--- a/modules/mol/base/tests/CMakeLists.txt
+++ b/modules/mol/base/tests/CMakeLists.txt
@@ -17,10 +17,6 @@ set(OST_MOL_BASE_UNIT_TESTS
   test_invalid.py
 )
 
-if (USE_NUMPY)
-  list(APPEND OST_MOL_BASE_UNIT_TESTS test_numpy.py)
-endif (USE_NUMPY)
-
 ost_unittest(MODULE mol SOURCES "${OST_MOL_BASE_UNIT_TESTS}")
 
 # for valgrind debugging
diff --git a/modules/mol/base/tests/test_numpy.py b/modules/mol/base/tests/test_numpy.py
deleted file mode 100644
index fb69b9afe1a5fd8bf0a3e9d02b3a4006c7fd6a12..0000000000000000000000000000000000000000
--- a/modules/mol/base/tests/test_numpy.py
+++ /dev/null
@@ -1,75 +0,0 @@
-import unittest
-if __name__== '__main__':
-  import sys
-  sys.path.insert(0,"../../../../stage/lib64/openstructure/")
-  sys.path.insert(0,"../../../../stage/lib/openstructure/")
-  
-import ost
-from ost import geom, mol
-
-if ost.WITH_NUMPY:
-  has_numpy=True
-  try:
-    import numpy
-  except ImportError as e:
-    has_numpy=False
-else:
-  has_numpy=False
-
-def v2v(v):
-  return geom.Vec3(float(v[0]),float(v[1]),float(v[2]))
-
-def dd(v1,v2):
-  return geom.Distance(v1,v2)<1e-8
-
-class TestNumpy(unittest.TestCase):
-  def setUp(self):
-    pass
-
-  def test_(self):
-    if not has_numpy:
-      return
-    entity=mol.CreateEntity()
-    ed=entity.EditXCS()
-    ch=ed.InsertChain("X")
-    re=ed.AppendResidue(ch,"ALA")
-    a0=ed.InsertAtom(re,"A",geom.Vec3(0,0,0))
-    self.assertEqual(a0.GetIndex(),0)
-    a1=ed.InsertAtom(re,"B",geom.Vec3(1,0,0))
-    self.assertEqual(a1.GetIndex(),1)
-    a2=ed.InsertAtom(re,"C",geom.Vec3(2,0,0))
-    self.assertEqual(a2.GetIndex(),2)
-    a3=ed.InsertAtom(re,"D",geom.Vec3(3,0,0))
-    self.assertEqual(a3.GetIndex(),3)
-
-    self.assertTrue(dd(a0.pos,geom.Vec3(0,0,0)))
-    self.assertTrue(dd(a1.pos,geom.Vec3(1,0,0)))
-    self.assertTrue(dd(a2.pos,geom.Vec3(2,0,0)))
-    self.assertTrue(dd(a3.pos,geom.Vec3(3,0,0)))
-
-    ed.SetAtomTransformedPos(entity.GetAtomList(),
-                             numpy.array([[0,1,0],[0,2,0],[0,3,0],[0,4,0]], dtype=numpy.float32))
-
-    self.assertTrue(dd(a0.pos,geom.Vec3(0,1,0)))
-    self.assertTrue(dd(a1.pos,geom.Vec3(0,2,0)))
-    self.assertTrue(dd(a2.pos,geom.Vec3(0,3,0)))
-    self.assertTrue(dd(a3.pos,geom.Vec3(0,4,0)))
-
-    na=entity.positions
-
-    self.assertTrue(dd(v2v(na[0]),geom.Vec3(0,1,0)))
-    self.assertTrue(dd(v2v(na[1]),geom.Vec3(0,2,0)))
-    self.assertTrue(dd(v2v(na[2]),geom.Vec3(0,3,0)))
-    self.assertTrue(dd(v2v(na[3]),geom.Vec3(0,4,0)))
-
-    ed.SetAtomTransformedPos([3,99,2],
-                             numpy.array([[0,0,-3],[-1,-1,-1],[0,0,-2]], dtype=numpy.float32))
-
-    self.assertTrue(dd(a0.pos,geom.Vec3(0,1,0)))
-    self.assertTrue(dd(a1.pos,geom.Vec3(0,2,0)))
-    self.assertTrue(dd(a2.pos,geom.Vec3(0,0,-2)))
-    self.assertTrue(dd(a3.pos,geom.Vec3(0,0,-3)))
-
-if __name__== '__main__':
-    unittest.main()
-
diff --git a/modules/mol/mm/doc/antechamber.rst b/modules/mol/mm/doc/antechamber.rst
new file mode 100644
index 0000000000000000000000000000000000000000..ea975096a99ba16d8e4f8bc775064f3a7cbe4f33
--- /dev/null
+++ b/modules/mol/mm/doc/antechamber.rst
@@ -0,0 +1,30 @@
+:mod:`~ost.mol.mm.antechamber` -- Generating forcefields with Antechamber
+--------------------------------------------------------------------------------
+
+The antechamber submodule of mol.mm defines functions to use Antechamber (from
+AmberTools) to automatically generate force field parameters and load the
+results into :class:`~ost.mol.mm.Forcefield` objects.
+
+**Example usage**:
+
+.. code-block:: python
+
+  from ost.mol import mm
+
+  # create parameters for RVP using PDB's component dictionary
+  mm.antechamber.RunAntechamber('RVP', 'components.cif', base_out_dir='ligands')
+
+  # create force field
+  ff = mm.Forcefield()
+  ff = mm.antechamber.AddFromPath(ff, 'ligands/RVP')
+  # equivalent: ff = mm.antechamber.AddFromFiles(ff, 'ligands/RVP/frcmod',
+  #                                              'ligands/RVP/out.mpdb')
+  # since Antechamber cannot deal with ions, you can do it manually
+  ff = mm.antechamber.AddIon(ff, 'CL', 'CL', 35.45, -1.0, 0.4401, 0.4184)
+  # save it
+  ff.Save('ligands/ff.dat')
+
+**Functions**:
+
+.. automodule:: ost.mol.mm.antechamber
+  :members:
\ No newline at end of file
diff --git a/modules/mol/mm/doc/forcefield.rst b/modules/mol/mm/doc/forcefield.rst
index 5b88a42d19a7e1c3cdd859e04afd555c64c9ce4a..b6a181687f91abf0975822105e71af17d903137c 100644
--- a/modules/mol/mm/doc/forcefield.rst
+++ b/modules/mol/mm/doc/forcefield.rst
@@ -139,33 +139,9 @@ Reading forcefields
 Generating forcefields with Antechamber
 --------------------------------------------------------------------------------
 
-The antechamber submodule of mol.mm defines functions to use Antechamber (from
-AmberTools) to automatically generate force field parameters and load the
-results into :class:`~ost.mol.mm.Forcefield` objects.
-
-**Example usage**:
-
-.. code-block:: python
-
-  from ost.mol import mm
-
-  # create parameters for RVP using PDB's component dictionary
-  mm.antechamber.RunAntechamber('RVP', 'components.cif', base_out_dir='ligands')
-
-  # create force field
-  ff = mm.Forcefield()
-  ff = mm.antechamber.AddFromPath(ff, 'ligands/RVP')
-  # equivalent: ff = mm.antechamber.AddFromFiles(ff, 'ligands/RVP/frcmod',
-  #                                              'ligands/RVP/out.mpdb')
-  # since Antechamber cannot deal with ions, you can do it manually
-  ff = mm.antechamber.AddIon(ff, 'CL', 'CL', 35.45, -1.0, 0.4401, 0.4184)
-  # save it
-  ff.Save('ligands/ff.dat')
-
-**Functions**:
-
-.. automodule:: ost.mol.mm.antechamber
-  :members:
+The :doc:`antechamber <antechamber>` submodule of mol.mm defines functions to use
+Antechamber (from AmberTools) to automatically generate force field parameters
+and load the results into :class:`~ost.mol.mm.Forcefield` objects.
 
 The Forcefield Class
 --------------------------------------------------------------------------------
@@ -707,8 +683,3 @@ The Forcefield Class
 
     :returns: :class:`BlockModifier` for this name, invalid if it can't
               be found
-
-
-
-
-    
diff --git a/modules/mol/mm/doc/molmm.rst b/modules/mol/mm/doc/molmm.rst
index e372ae76bc1209b0b28eebb92c28b59e28b97d9b..91e204529c14f663cb85d03f7a60a31042b197b7 100644
--- a/modules/mol/mm/doc/molmm.rst
+++ b/modules/mol/mm/doc/molmm.rst
@@ -1,4 +1,4 @@
-The mm Module
+:mod:`~ost.mol.mm` - The mm Module
 ================================================================================
 
 .. module:: ost.mol.mm
@@ -79,6 +79,7 @@ Documentation
   interaction
   buildingblock
   forcefield
+  antechamber
   settings
   topology
   observers
diff --git a/modules/mol/mm/doc/simulation.rst b/modules/mol/mm/doc/simulation.rst
index 3fd443aea7a1b473c18e5ddfd6714236c67bb29d..c06b20a8edcc040dfc060ddaf9e2b554ada1103f 100644
--- a/modules/mol/mm/doc/simulation.rst
+++ b/modules/mol/mm/doc/simulation.rst
@@ -32,6 +32,7 @@ mapped back to the attached structure at any time.
                         :class:`Topology` fails
 
 .. class:: Simulation(topology,entity,settings)
+  :noindex:
 
   Second constructor that takes a :class:`Topology`, a consistent
   :class:`ost.mol.EntityHandle` and a :class:`Settings` as input.
diff --git a/modules/mol/mm/doc/topology.rst b/modules/mol/mm/doc/topology.rst
index 19760508c658cb2f42f2a9d0662b83da390f8c95..0cd857444260d82d76b62e9a2ac76c85ac685d96 100644
--- a/modules/mol/mm/doc/topology.rst
+++ b/modules/mol/mm/doc/topology.rst
@@ -130,6 +130,7 @@ The Topology Class
                         contains OBC scalings but the **other** not
 
   .. method:: Merge(ent, other, other_ent)
+    :noindex:
 
     Merges in another :class:`Topology` and adds all their particles and 
     interactions. Assuming the actual :class:`Topology` contains n particles, 
@@ -1191,6 +1192,7 @@ The Topology Class
 
 
   .. method:: GetHarmonicBondIndices(index)
+    :noindex:
 
     :param index:       Index of particle
     :type index:        :class:`int`
@@ -1203,6 +1205,7 @@ The Topology Class
 
 
   .. method:: GetHarmonicAngleIndices(index)
+    :noindex:
 
     :param index:       Index of particle
     :type index:        :class:`int`
@@ -1215,6 +1218,7 @@ The Topology Class
 
 
   .. method:: GetUreyBradleyAngleIndices(index)
+    :noindex:
 
     :param index:       Index of particle
     :type index:        :class:`int`
@@ -1228,6 +1232,7 @@ The Topology Class
 
 
   .. method:: GetPeriodicDihedralIndices(index)
+    :noindex:
 
     :param index:       Index of particle
     :type index:        :class:`int`
@@ -1263,6 +1268,7 @@ The Topology Class
 
 
   .. method:: GetCMapIndices(index)
+    :noindex:
 
     :param index:       Index of particle
     :type index:        :class:`int`
diff --git a/modules/mol/mm/src/observer.cc b/modules/mol/mm/src/observer.cc
index 0abc555daf188c65504a8779824d76a8693e3dc8..90a862083f9199b7bbc4f7041d75e4a935a96f82 100644
--- a/modules/mol/mm/src/observer.cc
+++ b/modules/mol/mm/src/observer.cc
@@ -55,7 +55,7 @@ void TrajWriter::Init(boost::shared_ptr<OpenMM::Context> c,
   registered_ = true;
 
   context_ = c;
-  ost::io::IOProfile profile("CHARMM",false,false,false,false,false,false);
+  ost::io::IOProfile profile("CHARMM",false,false,false,false,false);
   ost::io::PDBWriter writer(pdb_filename_, profile);
   writer.Write(ent.GetAtomList());
 
diff --git a/modules/mol/mm/src/topology_creator.cc b/modules/mol/mm/src/topology_creator.cc
index 00ba0738d68f5730d362097d0eee446d4ccef39b..9f0222b9c43edd72db0290fe1670b241315615ec 100644
--- a/modules/mol/mm/src/topology_creator.cc
+++ b/modules/mol/mm/src/topology_creator.cc
@@ -88,7 +88,8 @@ TopologyPtr TopologyCreator::Create(ost::mol::EntityHandle& ent,
   //this should be enough for most needs
 
   ost::mol::ResidueHandle next,prev;
-  bool n_ter,c_ter; 
+  bool n_ter, c_ter;
+  std::set<unsigned long> n_ter_residues, c_ter_residues;
   ost::mol::AtomHandle peptide_n,peptide_c,nucleotide_p,nucleotide_o; 
 
   for(ost::mol::ResidueHandleList::iterator i = res_list.begin(); 
@@ -133,8 +134,8 @@ TopologyPtr TopologyCreator::Create(ost::mol::EntityHandle& ent,
       }
     }
 
-    if(n_ter) i->SetBoolProp("n_ter",true);
-    if(c_ter) i->SetBoolProp("c_ter",true);
+    if(n_ter) n_ter_residues.insert(i->GetHashCode());
+    if(c_ter) c_ter_residues.insert(i->GetHashCode());
   }
 
 
@@ -181,7 +182,7 @@ TopologyPtr TopologyCreator::Create(ost::mol::EntityHandle& ent,
       }
     }
     //check for n terminus
-    if(i->HasProp("n_ter")){
+    if(n_ter_residues.find(i->GetHashCode()) != n_ter_residues.end()){
       String exception_name = "";
       if(settings->termini_exceptions->HasException(*i)){
         exception_name = settings->termini_exceptions->GetException(*i);
@@ -193,7 +194,7 @@ TopologyPtr TopologyCreator::Create(ost::mol::EntityHandle& ent,
         block->RemoveInteractionsToPrev();
       }
     }
-    if(i->HasProp("c_ter")){
+    if(c_ter_residues.find(i->GetHashCode()) != c_ter_residues.end()){
       String exception_name = "";
       if(settings->termini_exceptions->HasException(*i)){
         exception_name = settings->termini_exceptions->GetException(*i);
diff --git a/modules/seq/alg/doc/aaindex.rst b/modules/seq/alg/doc/aaindex.rst
new file mode 100644
index 0000000000000000000000000000000000000000..940794d3f6fc41d66a2172ba76af6ec1b4cd2daf
--- /dev/null
+++ b/modules/seq/alg/doc/aaindex.rst
@@ -0,0 +1,22 @@
+:mod:`~ost.seq.alg.aaindex` -- AAIndex annotations
+--------------------------------------------------------------------------------
+
+.. module:: ost.seq.alg.aaindex
+   :synopsis: AAIndex annotations
+
+.. autoclass:: ost.seq.alg.aaindex.AAIndex
+  :members:
+  :special-members: __getitem__
+
+The annotations/scores can either refer to single amino acids or represent
+pairwise values. The two types are:
+
+.. autoclass:: ost.seq.alg.aaindex.AnnoType
+  :members:
+  :undoc-members:
+
+The actual data of an entry in the aaindex database is stored in a
+:class:`aaindex.AAIndexData` object:
+
+.. autoclass:: ost.seq.alg.aaindex.AAIndexData
+  :members:
diff --git a/modules/seq/alg/doc/renumber.rst b/modules/seq/alg/doc/renumber.rst
new file mode 100644
index 0000000000000000000000000000000000000000..30688cd96a9e2ba5fad588c85b29e5ed1e67f210
--- /dev/null
+++ b/modules/seq/alg/doc/renumber.rst
@@ -0,0 +1,7 @@
+:mod:`~ost.seq.alg.renumber` -- Renumber entities
+--------------------------------------------------------------------
+
+.. module:: ost.seq.alg.renumber
+   :synopsis: Renumber entities
+
+.. autofunction:: ost.seq.alg.renumber.Renumber
diff --git a/modules/seq/alg/doc/seqalg.rst b/modules/seq/alg/doc/seqalg.rst
index a092012d9b019730ec6bbe73fa5282405546394e..117574c5f8d5598e8f315ab1537b0254cf04ea43 100644
--- a/modules/seq/alg/doc/seqalg.rst
+++ b/modules/seq/alg/doc/seqalg.rst
@@ -1,9 +1,18 @@
-:mod:`seq.alg <ost.seq.alg>` -- Algorithms for Sequences
+:mod:`~ost.seq.alg` -- Algorithms for Sequences
 ================================================================================
 
 .. module:: ost.seq.alg
   :synopsis: Algorithms for sequences
 
+Submodules
+--------------------------------------------------------------------------------
+
+.. toctree::
+  :maxdepth: 1
+
+  aaindex
+  renumber
+
 Algorithms for Alignments
 --------------------------------------------------------------------------------
 
@@ -109,6 +118,95 @@ Algorithms for Alignments
       aligned to only gaps, is considered highly conserved (depending on the
       number of gap sequences).
 
+.. function:: ShannonEntropy(aln, ignore_gaps=True)
+
+  Returns the per-column Shannon entropies of the alignment. The entropy
+  describes how conserved a certain column in the alignment is. The higher
+  the entropy is, the less conserved the column. For a column with no amino 
+  aids, the entropy value is set to NAN.
+
+  :param aln: Multiple sequence alignment
+  :type aln: :class:`~ost.seq.AlignmentHandle`
+  :param ignore_gaps: Whether to ignore gaps in the column.
+  :type ignore_gaps: bool
+
+  :returns: List of column entropies
+
+.. function:: SequenceIdentity(aln, ref_mode=seq.alg.RefMode.ALIGNMENT, seq_a=0, seq_b=1)
+
+  Calculates the sequence identity between two sequences at index seq_a and seq_b in
+  a multiple sequence alignment.
+
+  :param aln: multiple sequence alignment
+  :type aln: :class:`~ost.seq.AlignmentHandle`
+  :param ref_mode: influences the way the sequence identity is calculated. When
+    set to `seq.alg.RefMode.LONGER_SEQUENCE`, the sequence identity is 
+    calculated as the number of matches divided by the length of the longer
+    sequence. If set to `seq.alg.RefMode.ALIGNMENT` (the default), the sequence
+    identity is calculated as the number of matches divided by the number of
+    aligned residues (not including the gaps).
+  :type ref_mode: int
+  :param seq_a: the index of the first sequence
+  :type seq_a: int
+  :param seq_b: the index of the second sequence
+  :type seq_b: int
+  :returns: sequence identity in the range 0 to 100.
+  :rtype: float
+
+.. function:: SequenceSimilarity(aln, subst_weight, normalize=false, seq_a=0, seq_b=1)
+
+  Calculates the sequence similarity between two sequences at index seq_a and seq_b in
+  a multiple sequence alignment.
+
+  :param aln: Multiple sequence alignment
+  :type aln: :class:`~ost.seq.AlignmentHandle`
+  :param subst_weight: the substitution weight matrix 
+    (see the :ref:`BLOSUM Matrix<blosum>` section below)
+  :type subst_weight: :class:`~SubstWeightMatrix` 
+  :param normalize: if set to True, normalize to the range of the
+    substitution weight matrix
+  :type normalize: bool
+  :param seq_a: the index of the first sequence
+  :type seq_a: int
+  :param seq_b: the index of the second sequence
+  :type seq_b: int
+  :returns: sequence similarity
+  :rtype: float
+
+
+Create pairwise alignments
+--------------------------------------------------------------------------------
+
+OpenStructure provides naive implementations to create pairwise local, global
+and semi-global alignments between two sequences:
+
+* :func:`LocalAlign`
+* :func:`GlobalAlign`
+* :func:`SemiGlobalAlign`
+
+The use of `parasail <https://github.com/jeffdaily/parasail/>`_ as a drop
+in replacement is optional and provides significant speedups.
+It must be enabled at compile time - see installation instructions.
+
+Reference:
+
+  Jeff Daily. Parasail: SIMD C library for global, semi-global,
+  and local pairwise sequence alignments. (2016) BMC Bioinformatics
+
+Parasail allows to choose from various strategies but for the sake of
+simplicity, this Python binding always calls
+``parasail_<mode>_trace_scan_sat`` which seems reasonably fast across the
+global, semi-global and local modes. See parasail documentation for more
+information.
+
+You can always check if the alignment algorithms use parasail or the naive
+implementations by calling:
+
+.. function:: ParasailAvailable()
+
+  Returns True if OpenStructure has been compiled with parasail support,
+  False if not.
+
 .. function:: LocalAlign(seq1, seq2, subst_weight, gap_open=-5, gap_ext=-2)
 
   Performs a Smith/Waterman local alignment of *seq1* and *seq2* and returns
@@ -164,20 +262,6 @@ Algorithms for Alignments
   :param gap_ext: The gap extension penalty. Must be a negative number
   :returns: Best-scoring alignment of *seq1* and *seq2*.
 
-.. function:: ShannonEntropy(aln, ignore_gaps=True)
-
-  Returns the per-column Shannon entropies of the alignment. The entropy
-  describes how conserved a certain column in the alignment is. The higher
-  the entropy is, the less conserved the column. For a column with no amino 
-  aids, the entropy value is set to NAN.
-
-  :param aln: Multiple sequence alignment
-  :type aln: :class:`~ost.seq.AlignmentHandle`
-  :param ignore_gaps: Whether to ignore gaps in the column.
-  :type ignore_gaps: bool
-
-  :returns: List of column entropies
-
 .. function:: SemiGlobalAlign(seq1, seq2, subst_weight, gap_open=-5, gap_ext=-2)
 
   Performs a semi-global alignment of *seq1* and *seq2* and returns the best-
@@ -212,73 +296,65 @@ Algorithms for Alignments
   :param gap_ext: The gap extension penalty. Must be a negative number
   :returns: best-scoring alignment of *seq1* and *seq2*.
 
-.. autofunction:: ost.seq.alg.renumber.Renumber
 
-.. function:: SequenceIdentity(aln, ref_mode=seq.alg.RefMode.ALIGNMENT, seq_a=0, seq_b=1)
+.. _substitution-weight-matrices:
 
-  Calculates the sequence identity between two sequences at index seq_a and seq_b in
-  a multiple sequence alignment.
+Substitution Weight Matrices and BLOSUM Matrices
+--------------------------------------------------------------------------------
 
-  :param aln: multiple sequence alignment
-  :type aln: :class:`~ost.seq.AlignmentHandle`
-  :param ref_mode: influences the way the sequence identity is calculated. When
-    set to `seq.alg.RefMode.LONGER_SEQUENCE`, the sequence identity is 
-    calculated as the number of matches divided by the length of the longer
-    sequence. If set to `seq.alg.RefMode.ALIGNMENT` (the default), the sequence
-    identity is calculated as the number of matches divided by the number of
-    aligned residues. 
-  :type ref_mode: int
-  :param seq_a: the index of the first sequence
-  :type seq_a: int
-  :param seq_b: the index of the second sequence
-  :type seq_b: int
-  :returns: sequence identity in the range 0 to 100.
-  :rtype: float
+.. class:: SubstWeightMatrix
 
-.. function:: SequenceSimilarity(aln, subst_weight, normalize=false, seq_a=0, seq_b=1)
+  Substitution weights for alignment algorithms
 
-  Calculates the sequence similarity between two sequences at index seq_a and seq_b in
-  a multiple sequence alignment.
+  .. method:: GetWeight(olc_one, olc_two)
 
-  :param aln: Multiple sequence alignment
-  :type aln: :class:`~ost.seq.AlignmentHandle`
-  :param subst_weight: the substitution weight matrix 
-    (see the :ref:`BLOSUM Matrix<blosum>` section below)
-  :type subst_weight: :class:`~SubstWeightMatrix` 
-  :param normalize: if set to True, normalize to the range of the
-    substitution weight matrix
-  :type normalize: bool
-  :param seq_a: the index of the first sequence
-  :type seq_a: int
-  :param seq_b: the index of the second sequence
-  :type seq_b: int
-  :returns: sequence similarity
-  :rtype: float
+    Get :class:`int` weight for pair of characters
 
+    :param olc_one: first character
+    :type olc_one: :class:`string`
+    :param olc_two: second character
+    :type olc_two: :class:`string`
 
-.. _substitution-weight-matrices:
+  .. method:: SetWeight(olc_one, olc_two, weight)
 
-Substitution Weight Matrices and BLOSUM Matrices
---------------------------------------------------------------------------------
+    Set :class:`int` weight for pair of characters
+
+    :param olc_one: first character
+    :type olc_one: :class:`string`
+    :param olc_two: second character
+    :type olc_two: :class:`string`
+    :param weight: the weight
+    :type weight: :class:`int`
+
+  .. method:: GetMinWeight()
+
+    Returns the minimal weight of the matrix
+
+  .. method:: GetMaxWeight()
 
-.. autoclass:: SubstWeightMatrix
-   :members:
+    Returns the maximum weight of the matrix
+
+  .. method:: GetName()
+
+    Getter for name (empty string if not set)
+
+  .. method:: SetName(name)
+
+    Setter for name
+
+    :param name: Name to be set
+    :type name: :class:`str`
 
 .. _blosum:
 
-Four preset BLOSUM (BLOcks SUbstitution Matrix) matrices are available at 
-different levels of sequence identity:
+Four already preset BLOSUM (BLOcks SUbstitution Matrix) matrices are available
+at different levels of sequence identity:
 
 - BLOSUM45
 - BLOSUM62
 - BLOSUM80
 - BLOSUM100
 
-Two naive substitution matrices:
-
-- IDENTITY: Matches have score of 1, all other are 0
-- MATCH: Matches have score of 1, all other are -1
-
 Nucleotide substitution matrices:
 
 - NUC44: Nucleotide substitution matrix used in blastn that can deal with IUPAC
@@ -286,6 +362,14 @@ Nucleotide substitution matrices:
   equivalence, i.e. you can just do `m.GetWeight('G', 'U')` instead of first
   translating 'U' to 'T'. 
 
+They can be directly accessed upon importing the sequence module:
+
+.. code-block:: python
+
+  from ost import seq
+  mat = seq.alg.BLOSUM62
+  print(mat.GetWeight('A', 'A'))
+
 
 .. _contact-prediction:
 
@@ -941,8 +1025,8 @@ etc.) to be set, which is the case if you load a file in hhm format.
     :param filename:    Filename of db
     :type filename:     :class:`str`
 
-
 .. method:: AddAAPseudoCounts(profile, db, a=0.9, b=4.0, c=1.0)
+  :noindex:
 
   Adds pseudo counts to the emission probabilities in *profile* by utilizing 
   context profiles as described in 
@@ -958,23 +1042,3 @@ etc.) to be set, which is the case if you load a file in hhm format.
 
   :raises:  Exception if profile doesn't have HMM information assigned
 
-
-AAIndex annotations
--------------------
-
-.. autoclass:: ost.seq.alg.aaindex.AAIndex
-  :members:
-  :special-members: __getitem__
-
-The annotations/scores can either refer to single amino acids or represent
-pairwise values. The two types are:
-
-.. autoclass:: ost.seq.alg.aaindex.AnnoType
-  :members:
-  :undoc-members:
-
-The actual data of an entry in the aaindex database is stored in a 
-:class:`aaindex.AAIndexData` object:
-
-.. autoclass:: ost.seq.alg.aaindex.AAIndexData
-  :members:
diff --git a/modules/seq/alg/pymod/mat.py b/modules/seq/alg/pymod/mat.py
index f00ec2237076edc72287478f6057309a0dfcbe60..873d2b42ac58aa6ec2ab14b7e0b3fb38fef5facc 100644
--- a/modules/seq/alg/pymod/mat.py
+++ b/modules/seq/alg/pymod/mat.py
@@ -9,9 +9,6 @@ BLOSUM45 = _InitMatrix(SubstWeightMatrix.Preset.BLOSUM45)
 BLOSUM62 = _InitMatrix(SubstWeightMatrix.Preset.BLOSUM62)
 BLOSUM80 = _InitMatrix(SubstWeightMatrix.Preset.BLOSUM80)
 BLOSUM100 = _InitMatrix(SubstWeightMatrix.Preset.BLOSUM100)
-IDENTITY = _InitMatrix(SubstWeightMatrix.Preset.IDENTITY)
-MATCH = _InitMatrix(SubstWeightMatrix.Preset.MATCH)
 NUC44 = _InitMatrix(SubstWeightMatrix.Preset.NUC44)
 
-__all__=['BLOSUM45','BLOSUM62','BLOSUM80','BLOSUM100', 'IDENTITY', 'MATCH',
-         'NUC44']
+__all__=['BLOSUM45','BLOSUM62','BLOSUM80','BLOSUM100','NUC44']
diff --git a/modules/seq/alg/pymod/wrap_seq_alg.cc b/modules/seq/alg/pymod/wrap_seq_alg.cc
index 508a8cc5a72064a8498ce0665286ab9d4ddc11e4..d4ae2bd3c77dc1659bdd6f15211cd64aca9a8e83 100644
--- a/modules/seq/alg/pymod/wrap_seq_alg.cc
+++ b/modules/seq/alg/pymod/wrap_seq_alg.cc
@@ -37,6 +37,7 @@
 #include <ost/seq/alg/variance_map.hh>
 #include <ost/seq/alg/hmm_pseudo_counts.hh>
 #include <ost/seq/alg/hmm_score.hh>
+#include <ost/seq/alg/wrap_parasail.hh>
 
 #include <algorithm>
 
@@ -167,12 +168,26 @@ void export_aln_alg()
   
   def("MergePairwiseAlignments", &MergePairwiseAlignments);
   def("Conservation", &Conservation, (arg("assign")=true, arg("prop_name")="cons", arg("ignore_gap")=false));
+
+// bend alignment functions around to parasail if available
+  def("ParasailAvailable", &ParasailAvailable);
+#if OST_PARASAIL_ENABLED
+  def("LocalAlign", &ParaLocalAlign, (arg("seq1"), arg("seq2"),arg("subst_weight"), 
+      arg("gap_open")=-5, arg("gap_ext")=-2));
+  def("GlobalAlign", &ParaGlobalAlign,(arg("seq1"),arg("seq2"),arg("subst_weight"), 
+      arg("gap_open")=-5, arg("gap_ext")=-2));
+  def("SemiGlobalAlign", &ParaSemiGlobalAlign,(arg("seq1"),arg("seq2"),arg("subst_weight"), 
+      arg("gap_open")=-5, arg("gap_ext")=-2));
+#else
   def("LocalAlign", &LocalAlign, (arg("seq1"), arg("seq2"),arg("subst_weight"), 
       arg("gap_open")=-5, arg("gap_ext")=-2));
   def("GlobalAlign", &GlobalAlign,(arg("seq1"),arg("seq2"),arg("subst_weight"), 
       arg("gap_open")=-5, arg("gap_ext")=-2));
   def("SemiGlobalAlign", &SemiGlobalAlign,(arg("seq1"),arg("seq2"),arg("subst_weight"), 
       arg("gap_open")=-5, arg("gap_ext")=-2));
+#endif
+
+
   def("ShannonEntropy", &ShannonEntropy, (arg("aln"), arg("ignore_gaps")=true));
 }
 
@@ -215,6 +230,9 @@ void export_contact_prediction()
                       .def("GetMinWeight", &SubstWeightMatrix::GetMinWeight)
                       .def("GetMaxWeight", &SubstWeightMatrix::GetMaxWeight)
                       .def("AssignPreset", &SubstWeightMatrix::AssignPreset)
+                      .def("SetName", &SubstWeightMatrix::SetName)
+                      .def("GetName", &SubstWeightMatrix::GetName,
+                        return_value_policy<copy_const_reference>())
   ;
 
   enum_<SubstWeightMatrix::Preset>("Preset")
@@ -222,8 +240,6 @@ void export_contact_prediction()
     .value("BLOSUM62", SubstWeightMatrix::BLOSUM62)
     .value("BLOSUM80", SubstWeightMatrix::BLOSUM80)
     .value("BLOSUM100", SubstWeightMatrix::BLOSUM100)
-    .value("IDENTITY", SubstWeightMatrix::IDENTITY)
-    .value("MATCH", SubstWeightMatrix::MATCH)
     .value("NUC44", SubstWeightMatrix::NUC44)
   ;
 }
diff --git a/modules/seq/alg/src/CMakeLists.txt b/modules/seq/alg/src/CMakeLists.txt
index f97ba489ec77b6d002c5550c29d489b83b68c5e0..7f7441970cbef610f38ec75264c852cd4227e563 100644
--- a/modules/seq/alg/src/CMakeLists.txt
+++ b/modules/seq/alg/src/CMakeLists.txt
@@ -21,6 +21,7 @@ data/default_contact_weight_matrix.hh
 data/default_pair_subst_weight_matrix.hh
 hmm_pseudo_counts.hh
 hmm_score.hh
+wrap_parasail.hh
 )
 
 set(OST_SEQ_ALG_SOURCES
@@ -42,7 +43,8 @@ subst_weight_matrix.cc
 variance_map.cc
 hmm_pseudo_counts.cc
 hmm_score.cc
+wrap_parasail.cc
 )
 
 module(NAME seq_alg HEADER_OUTPUT_DIR ost/seq/alg SOURCES ${OST_SEQ_ALG_SOURCES}
-       HEADERS ${OST_SEQ_ALG_HEADERS} DEPENDS_ON ost_seq)
+       HEADERS ${OST_SEQ_ALG_HEADERS} DEPENDS_ON ost_seq LINK ${PARASAIL_LIBRARY})
diff --git a/modules/seq/alg/src/subst_weight_matrix.cc b/modules/seq/alg/src/subst_weight_matrix.cc
index 6d22a0b9cbd65b8fd104055fefa6a81567511936..3c7ee7225b33c99d54925ce94fa3685ed082c89d 100644
--- a/modules/seq/alg/src/subst_weight_matrix.cc
+++ b/modules/seq/alg/src/subst_weight_matrix.cc
@@ -170,28 +170,6 @@ void FillNucData(ost::seq::alg::SubstWeightMatrix* subst,
   }
 }
 
-void FillIdentity(ost::seq::alg::SubstWeightMatrix* subst) {
-  char chars[26] = {'A','B','C','D','E','F','G','H','I','J','K','L','M','N','O',
-                    'P','Q','R','S','T','U','V','W','X','Y','Z'};
-  for(uint i = 0; i < 26; ++i) {
-    subst->SetWeight(chars[i], chars[i], 1.0);
-  }
-}
-
-void FillMatch(ost::seq::alg::SubstWeightMatrix* subst) {
-  char chars[26] = {'A','B','C','D','E','F','G','H','I','J','K','L','M','N','O',
-                    'P','Q','R','S','T','U','V','W','X','Y','Z'};
-  for(uint i = 0; i < 26; ++i) {
-    for(uint j = 0; j < 26; ++j) {
-      if(i == j){
-        subst->SetWeight(chars[i], chars[j], 1.0);
-      } else {
-        subst->SetWeight(chars[i], chars[j], -1.0);
-      }
-    }
-  }
-}
-
 }
 
 namespace ost { namespace seq { namespace alg {
@@ -205,34 +183,30 @@ void SubstWeightMatrix::AssignPreset(SubstWeightMatrix::Preset p)
   switch(p){
     case BLOSUM45:{
       FillData(this,RAW_BLOSUM45_DATA);
+      this->SetName("blosum45");
       break;
     }
     case BLOSUM62:{
       FillData(this,RAW_BLOSUM62_DATA);
+      this->SetName("blosum62");
       break;
     }
     case BLOSUM80:{
       FillData(this,RAW_BLOSUM80_DATA);
+      this->SetName("blosum80");
       break;
     }
     case BLOSUM100:{
       FillData(this,RAW_BLOSUM100_DATA);
-      break;
-    }
-    case IDENTITY:{
-      FillIdentity(this);
-      break;
-    }
-    case MATCH:{
-      FillMatch(this);
+      this->SetName("blosum100");
       break;
     }
     case NUC44:{
       FillNucData(this,RAW_NUC44_DATA);
+      this->SetName("nuc44");
       break;
     }
   }
 }
 
-
 }}}
diff --git a/modules/seq/alg/src/subst_weight_matrix.hh b/modules/seq/alg/src/subst_weight_matrix.hh
index 50636399e659fd037971f2a48d89f8c09453652f..a0e1e5862f4bd5cb748e935e647a5468424aa098 100644
--- a/modules/seq/alg/src/subst_weight_matrix.hh
+++ b/modules/seq/alg/src/subst_weight_matrix.hh
@@ -22,6 +22,7 @@
 #include <ctype.h>
 #include <string.h>
 #include <boost/shared_ptr.hpp>
+#include <ost/base.hh>
 #include <ost/config.hh>
 #include <ost/seq/alg/module_config.hh>
 
@@ -44,9 +45,7 @@ public:
               BLOSUM62 = 1,
               BLOSUM80 = 2,
               BLOSUM100 = 3,
-              IDENTITY = 4,
-              MATCH = 5,
-              NUC44 = 6};
+              NUC44 = 4};
   /// \brief Initialize substitution matrix with zero.
   /// 
   /// In order to get a useful  substitution weight matrix, use SetWeight(). 
@@ -92,6 +91,10 @@ public:
     }
   }
 
+  void SetName(const String& name) { name_ = name; }
+
+  const String& GetName() { return name_; }
+
 private:
   int Index(char aa_one, char aa_two) const {
     return (toupper(aa_one)-'A')*ALPHABET_SIZE+(toupper(aa_two)-'A');
@@ -104,6 +107,7 @@ private:
   WeightType weights_[ALPHABET_SIZE*ALPHABET_SIZE];
   WeightType max_weight_;
   WeightType min_weight_;
+  String name_;
 };
 
 }}}
diff --git a/modules/seq/alg/src/wrap_parasail.cc b/modules/seq/alg/src/wrap_parasail.cc
new file mode 100644
index 0000000000000000000000000000000000000000..bede42a34698d6c8bd72281700e6e5afd265aa04
--- /dev/null
+++ b/modules/seq/alg/src/wrap_parasail.cc
@@ -0,0 +1,202 @@
+//------------------------------------------------------------------------------
+// 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 <ost/seq/alg/wrap_parasail.hh>
+
+#if OST_PARASAIL_ENABLED
+
+#include <parasail.h> // include for external parasail
+
+typedef parasail_result_t* (*parasail_aln_fn)(const char*, int, const char*,
+                                              int, int, int,
+                                              const parasail_matrix_t *);
+
+namespace{
+
+ost::seq::AlignmentList Align(const ost::seq::ConstSequenceHandle& s1,
+                              const ost::seq::ConstSequenceHandle& s2,
+                              int gap_open_penalty, int gap_extension_penalty,
+                              ost::seq::alg::SubstWeightMatrixPtr& subst_matrix,
+                              parasail_aln_fn aln_fn,
+                              bool set_offset) {
+
+    // original ost provides penalties as negative numbers... 
+    gap_open_penalty = std::abs(gap_open_penalty);
+    gap_extension_penalty = std::abs(gap_extension_penalty);
+
+    const parasail_matrix_t* matrix =
+    parasail_matrix_lookup(subst_matrix->GetName().c_str());
+
+    parasail_result_t *r = NULL;
+    parasail_traceback_t *traceback_r = NULL;
+    
+    String s1_str = s1.GetGaplessString();
+    String s2_str = s2.GetGaplessString();
+
+    const char* s1_c_str = s1_str.c_str();
+    int s1_len = s1_str.size();
+    const char* s2_c_str = s2_str.c_str();
+    int s2_len = s2_str.size();
+    
+    r = aln_fn(s1_c_str, s1_len, s2_c_str, s2_len, 11, 1, matrix);
+    traceback_r = parasail_result_get_traceback(r, s1_c_str, s1_len,
+                                                s2_c_str, s2_len, matrix,
+                                                '|', ':', '.');
+    
+    ost::seq::AlignmentHandle aln = ost::seq::CreateAlignment();
+    ost::seq::SequenceHandle aln_s1 =
+    ost::seq::CreateSequence(s1.GetName(), String(traceback_r->query));
+    
+    ost::seq::SequenceHandle aln_s2 =
+    ost::seq::CreateSequence(s2.GetName(), String(traceback_r->ref));
+
+    if(set_offset) {
+
+      /*
+      Tried the code below to set offsets but observed wrongly reported
+      offset which can be triggered from Python:
+
+      from ost import io
+      from ost import seq
+      from ost import bindings
+
+      test_seq = seq.CreateSequence("s", "MMDKHKYRVEIQQMMFVSGEINDPPVETTSLIEDIVRGQVIEILLQSNKTAHLRGSRSIL"
+                                         "PEDVIFLIRHDKAKVNRLRTYLSWKDLRKNAKDQDASAGVASGTGNPGAGGEDDLKKAGG"
+                                         "GEKDEKDGGNMMKVKKSQIKLPWELQFMFNEHPLENNDDNDDMDEDEREANIVTLKRLKM"
+                                         "ADDRTRNMTKEEYVHWSDCRQASFTFRKNKRFKDWSGISQLTEGKPHDDVIDILGFLTFE"
+                                         "IVCSLTETALKIKQREQVLQTQKDKSQQSSQDNTNFEFASSTLHRKKRLFDGPENVINPL"
+                                         "KPRHIEEAWRVLQTIDMRHRALTNFKGGRLSSKPIIM")
+                                   
+
+      s = seq.CreateSequence("asdf", "MTKSIYIIIGYMLHDEEFFYFFFISFYTLWIVFFLLHLSFFSTLSFGIFHDFDTDVYIKVGNYIL"
+                                     "HFLELSKNSNLLKNSSEMLKHFRLASLMYMYVYTQMICPSLLGIRN")
+
+
+      aln = bindings.ParaLocalAlign(test_seq, s)
+
+      print(aln.ToString())
+      print(aln.GetSequence(0).offset)
+      print(aln.GetSequence(1).offset)
+
+
+
+
+      // Not sure if this is the most efficient way to set offsets,
+      // i.e. the index of start characters which are actually
+      // present in returned alignments
+      parasail_cigar_t* cigar = parasail_result_get_cigar(r, s1_c_str, s1_len,
+                                                          s2_c_str, s2_len,
+                                                          matrix);
+
+      aln_s1.SetOffset(cigar->beg_query);
+      aln_s2.SetOffset(cigar->beg_ref);
+      parasail_cigar_free(cigar);
+      */
+
+      // this is far from optimal but doesn't have the issue described above
+      aln_s1.SetOffset(s1.GetString().find(aln_s1.GetGaplessString()));
+      aln_s2.SetOffset(s2.GetString().find(aln_s2.GetGaplessString()));
+    }
+    aln.AddSequence(aln_s1);
+    aln.AddSequence(aln_s2);
+
+    if(s1.HasAttachedView()) {
+        aln.AttachView(0, s1.GetAttachedView());
+    }
+
+    if(s2.HasAttachedView()) {
+        aln.AttachView(1, s2.GetAttachedView());
+    }
+    
+    parasail_result_free(r);
+    parasail_traceback_free(traceback_r);
+    
+    ost::seq::AlignmentList aln_list = {aln};
+    return aln_list;
+}
+
+}
+
+namespace ost{ namespace seq{ namespace alg{
+
+ost::seq::AlignmentList ParaLocalAlign(const ost::seq::ConstSequenceHandle& s1,
+                                       const ost::seq::ConstSequenceHandle& s2,
+                                       ost::seq::alg::SubstWeightMatrixPtr& subst,
+                                       int gap_open, int gap_ext) {
+  return Align(s1, s2, gap_open, gap_ext, subst,
+               parasail_sw_trace_scan_sat, true); 
+}
+
+ost::seq::AlignmentList ParaGlobalAlign(const ost::seq::ConstSequenceHandle& s1,
+                                        const ost::seq::ConstSequenceHandle& s2,
+                                        ost::seq::alg::SubstWeightMatrixPtr& subst,
+                                        int gap_open, int gap_ext) {
+  return Align(s1, s2, gap_open, gap_ext, subst,
+               parasail_nw_trace_scan_sat, false);  
+}
+
+ost::seq::AlignmentList ParaSemiGlobalAlign(const ost::seq::ConstSequenceHandle& s1,
+                                            const ost::seq::ConstSequenceHandle& s2,
+                                            ost::seq::alg::SubstWeightMatrixPtr& subst,
+                                            int gap_open, int gap_ext) {
+  return Align(s1, s2, gap_open, gap_ext, subst,
+               parasail_sg_trace_scan_sat, false);   
+}
+
+bool ParasailAvailable() {
+  return true;
+}
+
+}}} // ns
+
+#else
+
+namespace ost{ namespace seq{ namespace alg{
+
+ost::seq::AlignmentList ParaLocalAlign(const ost::seq::ConstSequenceHandle& s1,
+                                       const ost::seq::ConstSequenceHandle& s2,
+                                       ost::seq::alg::SubstWeightMatrixPtr& subst,
+                                       int gap_open, int gap_ext) {
+  throw ost::Error("Must enable Parasail when compiling OpenStructure to use "
+                   "ParaLocalAlign");
+}
+
+ost::seq::AlignmentList ParaGlobalAlign(const ost::seq::ConstSequenceHandle& s1,
+                                        const ost::seq::ConstSequenceHandle& s2,
+                                        ost::seq::alg::SubstWeightMatrixPtr& subst,
+                                        int gap_open, int gap_ext) {
+  throw ost::Error("Must enable Parasail when compiling OpenStructure to use "
+                   "ParaGlobalAlign");  
+}
+
+ost::seq::AlignmentList ParaSemiGlobalAlign(const ost::seq::ConstSequenceHandle& s1,
+                                            const ost::seq::ConstSequenceHandle& s2,
+                                            ost::seq::alg::SubstWeightMatrixPtr& subst,
+                                            int gap_open, int gap_ext) {
+  throw ost::Error("Must enable Parasail when compiling OpenStructure to use "
+                   "ParaSemiGlobalAlign");  
+}
+
+bool ParasailAvailable() {
+  return false;
+}
+
+}}} // ns
+
+#endif
diff --git a/modules/seq/alg/src/wrap_parasail.hh b/modules/seq/alg/src/wrap_parasail.hh
new file mode 100644
index 0000000000000000000000000000000000000000..1a366ad9274b7636e9841f8569ff9614676ebf32
--- /dev/null
+++ b/modules/seq/alg/src/wrap_parasail.hh
@@ -0,0 +1,53 @@
+//------------------------------------------------------------------------------
+// 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_BINDINGS_PARASAIL_H
+#define OST_BINDINGS_PARASAIL_H
+
+#include <ost/seq/sequence_handle.hh>
+#include <ost/seq/alignment_handle.hh>
+#include <ost/seq/alg/subst_weight_matrix.hh>
+
+namespace ost { namespace seq { namespace alg {
+
+// The following function declarations are intended to mimic the already
+// existing function for LocalAligm/GlobalAlign/SemiGlobalAlign
+// One example of weirdness is passing the ost::seq::SubstWeightMatrix which
+// won't be used in the end. Parasail comes with its own set of matrices
+// and the requested one is identified using subst.GetName(). So there is
+// plenty of room for optimizations...
+ost::seq::AlignmentList ParaLocalAlign(const ost::seq::ConstSequenceHandle& s1,
+                                       const ost::seq::ConstSequenceHandle& s2,
+                                       ost::seq::alg::SubstWeightMatrixPtr& subst,
+                                       int gap_open = -5, int gap_ext = -2);
+
+ost::seq::AlignmentList ParaGlobalAlign(const ost::seq::ConstSequenceHandle& s1,
+                                        const ost::seq::ConstSequenceHandle& s2,
+                                        ost::seq::alg::SubstWeightMatrixPtr& subst,
+                                        int gap_open = -5, int gap_ext = -2);
+
+ost::seq::AlignmentList ParaSemiGlobalAlign(const ost::seq::ConstSequenceHandle& s1,
+                                            const ost::seq::ConstSequenceHandle& s2,
+                                            ost::seq::alg::SubstWeightMatrixPtr& subst,
+                                            int gap_open = -5, int gap_ext = -2);
+
+bool ParasailAvailable();
+
+}}} //ns
+
+#endif
diff --git a/modules/seq/alg/tests/testfiles/align_to_seqres.mmcif b/modules/seq/alg/tests/testfiles/align_to_seqres.mmcif
index 177b53a64ae4319b48350ac7e132badbbf20e2d4..9fce63c4b5a89e116b015b0da8ff8dbda6c157c1 100644
--- a/modules/seq/alg/tests/testfiles/align_to_seqres.mmcif
+++ b/modules/seq/alg/tests/testfiles/align_to_seqres.mmcif
@@ -20,7 +20,87 @@ _entity_poly.nstd_monomer                   no
 _entity_poly.pdbx_seq_one_letter_code       MYTNSDFVVIKALEDGVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESEGKK 
 _entity_poly.pdbx_seq_one_letter_code_can   MYTNSDFVVIKALEDGVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESEGKK 
 _entity_poly.pdbx_strand_id                 A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V 
-# 
+#
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1  MET n
+1 2  TYR n
+1 3  THR n
+1 4  ASN n
+1 5  SER n
+1 6  ASP n
+1 7  PHE n
+1 8  VAL n
+1 9  VAL n
+1 10 ILE n
+1 11 LYS n
+1 12 ALA n
+1 13 LEU n
+1 14 GLU n
+1 15 ASP n
+1 16 GLY n
+1 17 VAL n
+1 18 ASN n
+1 19 VAL n
+1 20 ILE n
+1 21 GLY n
+1 22 LEU n
+1 23 THR n
+1 24 ARG n
+1 25 GLY n
+1 26 ALA n
+1 27 ASP n
+1 28 THR n
+1 29 ARG n
+1 30 PHE n
+1 31 HIS n
+1 32 HIS n
+1 33 SER n
+1 34 GLU n
+1 35 LYS n
+1 36 LEU n
+1 37 ASP n
+1 38 LYS n
+1 39 GLY n
+1 40 GLU n
+1 41 VAL n
+1 42 LEU n
+1 43 ILE n
+1 44 ALA n
+1 45 GLN n
+1 46 PHE n
+1 47 THR n
+1 48 GLU n
+1 49 HIS n
+1 50 THR n
+1 51 SER n
+1 52 ALA n
+1 53 ILE n
+1 54 LYS n
+1 55 VAL n
+1 56 ARG n
+1 57 GLY n
+1 58 LYS n
+1 59 ALA n
+1 60 TYR n
+1 61 ILE n
+1 62 GLN n
+1 63 THR n
+1 64 ARG n
+1 65 HIS n
+1 66 GLY n
+1 67 VAL n
+1 68 ILE n
+1 69 GLU n
+1 70 SER n
+1 71 GLU n
+1 72 GLY n
+1 73 LYS n
+1 74 LYS n
+#
 loop_
 _atom_site.group_PDB 
 _atom_site.id 
diff --git a/modules/seq/alg/tests/testfiles/align_to_seqres_valueerror.mmcif b/modules/seq/alg/tests/testfiles/align_to_seqres_valueerror.mmcif
index fd150386f4a9ee2b5b37be54323e96830d2ccd14..5e998624748bfb09381e8d96cd945135b4ef266d 100644
--- a/modules/seq/alg/tests/testfiles/align_to_seqres_valueerror.mmcif
+++ b/modules/seq/alg/tests/testfiles/align_to_seqres_valueerror.mmcif
@@ -20,6 +20,86 @@ _entity_poly.nstd_monomer                   no
 _entity_poly.pdbx_seq_one_letter_code       MYTNSDFVVIKALEDWVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESEGKK 
 _entity_poly.pdbx_seq_one_letter_code_can   MYTNSDFVVIKALEDWVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESEGKK 
 _entity_poly.pdbx_strand_id                 A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V 
+#
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1  MET n
+1 2  TYR n
+1 3  THR n
+1 4  ASN n
+1 5  SER n
+1 6  ASP n
+1 7  PHE n
+1 8  VAL n
+1 9  VAL n
+1 10 ILE n
+1 11 LYS n
+1 12 ALA n
+1 13 LEU n
+1 14 GLU n
+1 15 ASP n
+1 16 TRP n
+1 17 VAL n
+1 18 ASN n
+1 19 VAL n
+1 20 ILE n
+1 21 GLY n
+1 22 LEU n
+1 23 THR n
+1 24 ARG n
+1 25 GLY n
+1 26 ALA n
+1 27 ASP n
+1 28 THR n
+1 29 ARG n
+1 30 PHE n
+1 31 HIS n
+1 32 HIS n
+1 33 SER n
+1 34 GLU n
+1 35 LYS n
+1 36 LEU n
+1 37 ASP n
+1 38 LYS n
+1 39 GLY n
+1 40 GLU n
+1 41 VAL n
+1 42 LEU n
+1 43 ILE n
+1 44 ALA n
+1 45 GLN n
+1 46 PHE n
+1 47 THR n
+1 48 GLU n
+1 49 HIS n
+1 50 THR n
+1 51 SER n
+1 52 ALA n
+1 53 ILE n
+1 54 LYS n
+1 55 VAL n
+1 56 ARG n
+1 57 GLY n
+1 58 LYS n
+1 59 ALA n
+1 60 TYR n
+1 61 ILE n
+1 62 GLN n
+1 63 THR n
+1 64 ARG n
+1 65 HIS n
+1 66 GLY n
+1 67 VAL n
+1 68 ILE n
+1 69 GLU n
+1 70 SER n
+1 71 GLU n
+1 72 GLY n
+1 73 LYS n
+1 74 LYS n
 # 
 loop_
 _atom_site.group_PDB 
diff --git a/modules/seq/alg/tests/testfiles/validate_segres_aln_breakage.mmcif b/modules/seq/alg/tests/testfiles/validate_segres_aln_breakage.mmcif
index 0d66b8fa227e343ff23e6c413a9de746b19c68af..57d45b9df6d3bbdcca9b95e3ed3f2f0d5f4cb03a 100644
--- a/modules/seq/alg/tests/testfiles/validate_segres_aln_breakage.mmcif
+++ b/modules/seq/alg/tests/testfiles/validate_segres_aln_breakage.mmcif
@@ -19,7 +19,86 @@ _entity_poly.nstd_linkage                   no
 _entity_poly.nstd_monomer                   no 
 _entity_poly.pdbx_seq_one_letter_code       MYTNSDFVVIKALEDGVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESEKK 
 _entity_poly.pdbx_seq_one_letter_code_can   MYTNSDFVVIKALEDGVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESEKK 
-_entity_poly.pdbx_strand_id                 A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V 
+_entity_poly.pdbx_strand_id                 A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V
+#
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1  MET n
+1 2  TYR n
+1 3  THR n
+1 4  ASN n
+1 5  SER n
+1 6  ASP n
+1 7  PHE n
+1 8  VAL n
+1 9  VAL n
+1 10 ILE n
+1 11 LYS n
+1 12 ALA n
+1 13 LEU n
+1 14 GLU n
+1 15 ASP n
+1 16 GLY n
+1 17 VAL n
+1 18 ASN n
+1 19 VAL n
+1 20 ILE n
+1 21 GLY n
+1 22 LEU n
+1 23 THR n
+1 24 ARG n
+1 25 GLY n
+1 26 ALA n
+1 27 ASP n
+1 28 THR n
+1 29 ARG n
+1 30 PHE n
+1 31 HIS n
+1 32 HIS n
+1 33 SER n
+1 34 GLU n
+1 35 LYS n
+1 36 LEU n
+1 37 ASP n
+1 38 LYS n
+1 39 GLY n
+1 40 GLU n
+1 41 VAL n
+1 42 LEU n
+1 43 ILE n
+1 44 ALA n
+1 45 GLN n
+1 46 PHE n
+1 47 THR n
+1 48 GLU n
+1 49 HIS n
+1 50 THR n
+1 51 SER n
+1 52 ALA n
+1 53 ILE n
+1 54 LYS n
+1 55 VAL n
+1 56 ARG n
+1 57 GLY n
+1 58 LYS n
+1 59 ALA n
+1 60 TYR n
+1 61 ILE n
+1 62 GLN n
+1 63 THR n
+1 64 ARG n
+1 65 HIS n
+1 66 GLY n
+1 67 VAL n
+1 68 ILE n
+1 69 GLU n
+1 70 SER n
+1 71 GLU n
+1 72 LYS n
+1 73 LYS n
 # 
 loop_
 _atom_site.group_PDB 
diff --git a/modules/seq/alg/tests/testfiles/validate_seqres_aln_connected.mmcif b/modules/seq/alg/tests/testfiles/validate_seqres_aln_connected.mmcif
index 2e76cf323b55cd273db4cfd97b9b9d53a6aac9f3..fb3a0807f2df699e81fde7161859488772998498 100644
--- a/modules/seq/alg/tests/testfiles/validate_seqres_aln_connected.mmcif
+++ b/modules/seq/alg/tests/testfiles/validate_seqres_aln_connected.mmcif
@@ -19,7 +19,88 @@ _entity_poly.nstd_linkage                   no
 _entity_poly.nstd_monomer                   no 
 _entity_poly.pdbx_seq_one_letter_code       MYTNSDFVVIKALEDGVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESEGGKK 
 _entity_poly.pdbx_seq_one_letter_code_can   MYTNSDFVVIKALEDGVNVIGLTRGADTRFHHSEKLDKGEVLIAQFTEHTSAIKVRGKAYIQTRHGVIESEGGKK 
-_entity_poly.pdbx_strand_id                 A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V 
+_entity_poly.pdbx_strand_id                 A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V
+#
+loop_
+_entity_poly_seq.entity_id
+_entity_poly_seq.num
+_entity_poly_seq.mon_id
+_entity_poly_seq.hetero
+1 1  MET n
+1 2  TYR n
+1 3  THR n
+1 4  ASN n
+1 5  SER n
+1 6  ASP n
+1 7  PHE n
+1 8  VAL n
+1 9  VAL n
+1 10 ILE n
+1 11 LYS n
+1 12 ALA n
+1 13 LEU n
+1 14 GLU n
+1 15 ASP n
+1 16 GLY n
+1 17 VAL n
+1 18 ASN n
+1 19 VAL n
+1 20 ILE n
+1 21 GLY n
+1 22 LEU n
+1 23 THR n
+1 24 ARG n
+1 25 GLY n
+1 26 ALA n
+1 27 ASP n
+1 28 THR n
+1 29 ARG n
+1 30 PHE n
+1 31 HIS n
+1 32 HIS n
+1 33 SER n
+1 34 GLU n
+1 35 LYS n
+1 36 LEU n
+1 37 ASP n
+1 38 LYS n
+1 39 GLY n
+1 40 GLU n
+1 41 VAL n
+1 42 LEU n
+1 43 ILE n
+1 44 ALA n
+1 45 GLN n
+1 46 PHE n
+1 47 THR n
+1 48 GLU n
+1 49 HIS n
+1 50 THR n
+1 51 SER n
+1 52 ALA n
+1 53 ILE n
+1 54 LYS n
+1 55 VAL n
+1 56 ARG n
+1 57 GLY n
+1 58 LYS n
+1 59 ALA n
+1 60 TYR n
+1 61 ILE n
+1 62 GLN n
+1 63 THR n
+1 64 ARG n
+1 65 HIS n
+1 66 GLY n
+1 67 VAL n
+1 68 ILE n
+1 69 GLU n
+1 70 SER n
+1 71 GLU n
+1 72 GLY n
+1 73 GLY n
+1 74 LYS n
+1 75 LYS n
 # 
 loop_
 _atom_site.group_PDB 
diff --git a/modules/seq/base/doc/seq.rst b/modules/seq/base/doc/seq.rst
index a5ea7ec66f042aad740809ad1c52a318ac5e4ca6..de8b0de191495ab70c54d11df0d6abdcd903a2be 100644
--- a/modules/seq/base/doc/seq.rst
+++ b/modules/seq/base/doc/seq.rst
@@ -526,6 +526,7 @@ an alignment:
     :rtype:  :class:`AlignedColumn`
 
   .. method:: __getitem__(slice)
+    :noindex:
 
     :return: Columns defined by by pythonic slicing.
     :rtype:  :class:`AlignedRegion`
@@ -862,3 +863,9 @@ probabilities between Match, Insertion or Deletion states or neff values
 
     :returns: A nonsorted list of the names of all :class:`ProfileHandle`
               objects in the database
+
+.. toctree::
+  :maxdepth: 2
+  :hidden:
+
+  ../alg/seqalg
\ No newline at end of file
diff --git a/scripts/ost-nightly-build.sh b/scripts/ost-nightly-build.sh
index 653b9142af8b80edae303a44c7f3de7d9147d808..4b6fbab302afe204436f3280d79a7ae4d130d3bd 100644
--- a/scripts/ost-nightly-build.sh
+++ b/scripts/ost-nightly-build.sh
@@ -134,7 +134,6 @@ dependencies = [
     ('FFTW', '3.3.3', '-dynamic', ('gompi', '1.4.10')), 
 ]
 
-configopts = " -DOPTIMIZE=1 -DCOMPILE_TMTOOLS=1 -DENABLE_GFX=OFF -DENABLE_GUI=OFF -DCMAKE_BUILD_TYPE=Release -DCMAKE_CXX_FLAGS_RELEASE='-O3 -DNDEBUG -Wno-unused-local-typedefs' -DUSE_NUMPY=1 -DUSE_RPATH=1"
 
 configopts += " -DCOMPOUND_LIB=/scicore/home/schwede/GROUP/OpenStructure/ChemLib/1.6/compounds.chemlib"
 
diff --git a/scripts/ost_startup.py.in b/scripts/ost_startup.py.in
index c451bec380f5d81da50c8b3be92c225a6e5290e0..e1bc4a31ae4f6a69a794a9bec3127e888668bc63 100644
--- a/scripts/ost_startup.py.in
+++ b/scripts/ost_startup.py.in
@@ -1,79 +1,120 @@
-import sys, os, platform, glob
+import sys, os, glob
 import optparse
 
+
 def show_help(option, opt, value, parser):
-  parser.print_help()
-  sys.exit(-1)
+    parser.print_help()
+    sys.exit(-1)
+
+
+def show_version(option, opt, value, parser):
+    print("OpenStructure " + ost.__version__)
+    sys.exit(0)
+
 
 def interactive_flag(option, opt, value, parser):
-  pass
+    pass
+
 
 def stop():
-  sys.exit(0)
+    sys.exit(0)
+
+
+def get_options_parser(usage):
+    parser = OstOptionParser(usage=usage, conflict_handler="resolve", prog="ost")
+    parser.add_option(
+        "-i",
+        "--interactive",
+        action="callback",
+        callback=interactive_flag,
+        help="start interpreter interactively (must be first parameter, ignored otherwise)",
+    )
+    parser.add_option(
+        "-h",
+        "--help",
+        action="callback",
+        callback=show_help,
+        help="show this help message and exit",
+    )
+    parser.add_option(
+        "-V",
+        "--version",
+        action="callback",
+        callback=show_version,
+        help="show OST version and exit",
+    )
+    parser.add_option(
+        "-v",
+        "--verbosity_level",
+        action="store",
+        type="int",
+        dest="vlevel",
+        default=2,
+        help="sets the verbosity level [default: %default]",
+    )
+    parser.disable_interspersed_args()
+    return parser
 
-usage = """
 
+usage = """
     ost [ost options] [script to execute] [script parameters]
-
-or
     ost [action name] [action options]
-
+    
+The following actions are available:
 """
 
 action_path = os.path.abspath(os.environ.get("OST_EXEC_DIR", ""))
+for action in sorted(glob.glob(os.path.join(action_path, "ost-*"))):
+    usage += "  %s\n" % action[len(action_path) + 5 :]
+
+usage += '\nEach action should respond to "--help".'
 
-usage += 'Following actions are available:\n'
-for action in sorted(glob.glob(os.path.join(action_path, 'ost-*'))):
-    usage += "  %s\n" % action[len(action_path)+5:]
-usage += '\nEach action should respond to "--help".\n'
 
 class OstOptionParser(optparse.OptionParser):
-  def __init__(self, **kwargs):
-    optparse.OptionParser.__init__(self, **kwargs)
-  def exit(self, status_code, error_message):
-    print(error_message, end=' ')
-    sys.exit(-1)
+    def __init__(self, **kwargs):
+        optparse.OptionParser.__init__(self, **kwargs)
+
+    def exit(self, status_code, error_message):
+        print(error_message, end=" ")
+        sys.exit(-1)
 
-parser=OstOptionParser(usage=usage,conflict_handler="resolve", prog='ost''')
-parser.add_option("-i", "--interactive", action="callback", callback=interactive_flag, help="start interpreter interactively (must be first parameter, ignored otherwise)")
-parser.add_option("-h", "--help", action="callback", callback=show_help, help="show this help message and exit")
-parser.add_option("-v", "--verbosity_level", action="store", type="int", dest="vlevel", default=2, help="sets the verbosity level [default: %default]")
-parser.disable_interspersed_args()
-(options, args) = parser.parse_args()
 
-_site_packs='python%d.%d/site-packages' % sys.version_info[0:2]
-_base_dir=os.getenv('DNG_ROOT')
-sys.path.insert(0, os.path.join(_base_dir, '@LIBDIR@', _site_packs))
+_site_packs = "python%d.%d/site-packages" % sys.version_info[0:2]
+_base_dir = os.getenv("DNG_ROOT")
+sys.path.insert(0, os.path.join(_base_dir, "@LIBDIR@", _site_packs))
 
 from ost import *
 import ost
 
-HistoryFile=os.path.expanduser('~/.ost_history')
+parser = get_options_parser(usage)
+(options, args) = parser.parse_args()
+
+HistoryFile = os.path.expanduser("~/.ost_history")
 
-# we are not in GUI mode. 
-gui_mode=False
+# we are not in GUI mode.
+gui_mode = False
 
-sys.ps1='ost> '
-sys.ps2='..... '
-sys.argv=sys.argv[1:]
-home = os.getenv('HOME') or os.getenv('USERPROFILE')
-_ostrc=os.path.join(home, '.ostrc')
+sys.ps1 = "ost> "
+sys.ps2 = "..... "
+sys.argv = sys.argv[1:]
+home = os.getenv("HOME") or os.getenv("USERPROFILE")
+_ostrc = os.path.join(home, ".ostrc")
 if os.path.exists(_ostrc):
-  try:
-    exec(compile(open(_ostrc).read(), _ostrc, 'exec'))
-  except Exception as e:
-    print(e)
+    try:
+        exec(compile(open(_ostrc).read(), _ostrc, "exec"))
+    except Exception as e:
+        print(e)
+
 PushVerbosityLevel(options.vlevel)
 
 # this should probably only be added when running an interactive shell
 sys.path.append(".")
 
-if len(parser.rargs)>0 :
-  script=parser.rargs[0]	
-  sys_argv_backup=sys.argv
-  sys.argv=parser.rargs
-  try:
-    exec(compile(open(script,'rb').read(), script, 'exec'))
-  finally:
-    sys.argv=sys_argv_backup
-
+if len(parser.rargs) > 0:
+    script = parser.rargs[0]
+    sys_argv_backup = sys.argv
+    sys.argv = parser.rargs
+    try:
+        exec(compile(open(script, "rb").read(), script, "exec"))
+    finally:
+        sys.argv = sys_argv_backup
diff --git a/singularity/Singularity b/singularity/Singularity
index 57dee2eb53faad64c77557d7ddc53e03bb3c90ba..395c512ca3289341613932f39e24ae9aed0fc264 100644
--- a/singularity/Singularity
+++ b/singularity/Singularity
@@ -1,5 +1,5 @@
 BootStrap: docker
-From: registry.scicore.unibas.ch/schwede/openstructure:2.7.0-jammy
+From: registry.scicore.unibas.ch/schwede/openstructure:2.8.0
 %post
 ##############################################################################
 # POST
@@ -12,7 +12,7 @@ ln -sf /bin/bash /bin/sh
 # INSTALL SYSTEM DEPS
 #####################
 apt-get update -y && apt-get install -y ipython3 jupyter python3-pip
-pip3 install ipywidgets==7.6.0
+pip3 install ipywidgets==8.1.1
 pip3 install nglview \
              six
 
@@ -44,7 +44,6 @@ cat > $JUPYTER_PATH/kernels/ost-kernel/kernel.json <<EOF
 }
 EOF
 
-jupyter nbextension enable nglview --py --sys-prefix
 
 %environment
 ##############################################################################