diff --git a/modules/conop/src/rule_based_builder.hh b/modules/conop/src/rule_based_builder.hh index a5e6f160bf8a1eee3c302b11a94d9937685a97d7..5eea4b42ed959185fb885067454e28595ac2c8a1 100644 --- a/modules/conop/src/rule_based_builder.hh +++ b/modules/conop/src/rule_based_builder.hh @@ -121,6 +121,8 @@ public: /// \brief Check whether the residue has all required atoms. This does not /// include hydrogens and leaving atoms such as the terminal OXT. virtual bool IsResidueComplete(const mol::ResidueHandle& residue); + + CompoundLibPtr GetCompoundLib() const { return compound_lib_; } private: CompoundLibPtr compound_lib_; CompoundPtr last_compound_; @@ -137,7 +139,7 @@ private: }; - +typedef boost::shared_ptr<RuleBasedBuilder> RuleBasedBuilderPtr; }} diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py index 5680024dbf7b74a0b64b0b29712529ad4f36b10f..3ff89c1ae0d2316982a271eafa994a358dd776dc 100644 --- a/modules/io/pymod/__init__.py +++ b/modules/io/pymod/__init__.py @@ -86,7 +86,7 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None, fault_tolerant=None, load_multi=False, quack_mode=None, join_spread_atom_records=None, calpha_only=None, profile='DEFAULT', remote=False, dialect=None, - strict_hydrogens=None): + strict_hydrogens=None, seqres=False): """ Load PDB file from disk and returns one or more entities. Several options allow to customize the exact behaviour of the PDB import. For more information @@ -119,6 +119,9 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None, :param dialect: Specifies the particular dialect to use. If set, overrides the value of :attr:`IOProfile.dialect` + :param seqres: Whether to read SEQRES records. If set to true, the loaded + entity and seqres entry will be returned as a tuple. + :type dialect: :class:`str` :param strict_hydrogens: If set, overrides the value of @@ -162,6 +165,7 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None, builder.dialect=conop.CHARMM_DIALECT builder.strict_hydrogens=prof.strict_hydrogens reader=PDBReader(filename, prof) + reader.read_seqres=seqres try: if load_multi: ent_list=[] @@ -180,6 +184,8 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=None, conop_inst.ConnectAll(builder, ent, 0) else: raise IOError("File doesn't contain any entities") + if seqres: + return ent, reader.seqres return ent except: raise diff --git a/modules/io/pymod/export_pdb_io.cc b/modules/io/pymod/export_pdb_io.cc index f1f83042845ffc38090f4400b1b5a5fab44dc4a9..e431239e2e7d591d508f05d01464be380f468b49 100644 --- a/modules/io/pymod/export_pdb_io.cc +++ b/modules/io/pymod/export_pdb_io.cc @@ -66,6 +66,9 @@ void export_pdb_io() .def("HasNext", &PDBReader::HasNext) .def("Import", &PDBReader::Import, X_import(args("entity", "restrict_chains"))) + .add_property("read_seqres", &PDBReader::GetReadSeqRes, + &PDBReader::SetReadSeqRes) + .add_property("seqres", &PDBReader::GetSeqRes) ; class_<PDBWriter, boost::noncopyable>("PDBWriter", init<String, const IOProfile&>()) diff --git a/modules/io/src/mol/pdb_reader.cc b/modules/io/src/mol/pdb_reader.cc index fb3ea947666708df83ee560475fb69c61db75e1d..bf2e50bd87b3a1310903afa6360863639ddddee5 100644 --- a/modules/io/src/mol/pdb_reader.cc +++ b/modules/io/src/mol/pdb_reader.cc @@ -23,12 +23,13 @@ #include <boost/format.hpp> #include <boost/lexical_cast.hpp> - +#include <ost/dyn_cast.hh> #include <ost/profile.hh> #include <ost/log.hh> #include <ost/message.hh> #include <ost/conop/conop.hh> +#include <ost/conop/rule_based_builder.hh> #include <ost/geom/mat3.hh> #include <ost/io/io_exception.hh> #include "pdb_reader.hh" @@ -83,6 +84,8 @@ PDBReader::PDBReader(const boost::filesystem::path& loc, void PDBReader::Init(const boost::filesystem::path& loc) { warned_name_mismatch_=false; + read_seqres_=false; + warned_rule_based_=false; charmm_style_=profile_.dialect=="CHARMM"; num_model_records_=0; if (boost::iequals(".gz", boost::filesystem::extension(loc))) { @@ -99,6 +102,63 @@ void PDBReader::Init(const boost::filesystem::path& loc) hard_end_=false; } +void PDBReader::ParseSeqRes(const StringRef& line, int line_num) +{ + conop::BuilderP builder=conop::Conopology::Instance().GetBuilder("DEFAULT"); + conop::RuleBasedBuilderPtr rbb=dyn_cast<conop::RuleBasedBuilder>(builder); + if (!rbb) { + if (!warned_rule_based_) { + LOG_WARNING("SEQRES import requires the rule-based builder. Ignoring " + "SEQRES records"); + } + warned_rule_based_=true; + return; + } + conop::CompoundLibPtr comp_lib=rbb->GetCompoundLib(); + if (!seqres_.IsValid()) { + seqres_=seq::CreateSequenceList(); + } + if (line.size()<17) { + if (profile_.fault_tolerant) { + LOG_WARNING("invalid SEQRES record on line " << line_num + << ": record is too short"); + return; + } + std::stringstream ss("invalid SEQRES record on line "); + ss << line_num <<": record is too short"; + throw IOException(ss.str()); + } + String chain(1, line[11]); + seq::SequenceHandle curr_seq; + if (seqres_.GetCount()==0 || + seqres_[seqres_.GetCount()-1].GetName()!=chain) { + curr_seq=seq::CreateSequence(chain, ""); + seqres_.AddSequence(curr_seq); + + } else { + curr_seq=seqres_[seqres_.GetCount()-1]; + } + for (int i=0; i<14; ++i) { + size_t start=19+i*4; + if (line.size()<start+3) { + return; + } + StringRef rname=line.substr(start, 3); + StringRef trimmed=rname.trim(); + if (trimmed.empty()) { + return; + } + conop::CompoundPtr compound=comp_lib->FindCompound(trimmed.str(), + conop::Compound::PDB); + if (!compound) { + LOG_WARNING("unknown residue '" << trimmed << "' in SEQRES record. " + "Setting one-letter-code to X"); + curr_seq.Append('X'); + continue; + } + curr_seq.Append(compound->GetOneLetterCode()); + } +} bool PDBReader::HasNext() { @@ -117,6 +177,7 @@ bool PDBReader::HasNext() IEquals(curr_line.substr(0, 6), StringRef("SHEET ", 6)) || IEquals(curr_line.substr(0, 6), StringRef("HELIX ", 6)) || IEquals(curr_line.substr(0, 6), StringRef("MODEL ", 6)) || + IEquals(curr_line.substr(0, 6), StringRef("SEQRES", 6)) || IEquals(curr_line.substr(0, 6), StringRef("HET ", 6)))) { return true; } else if (IEquals(curr_line.rtrim(), StringRef("END", 3))) { @@ -238,6 +299,9 @@ void PDBReader::Import(mol::EntityHandle& ent, this->ParseStrandEntry(curr_line); } } + if (IEquals(curr_line.substr(0, 6), StringRef("SEQRES", 6))) { + this->ParseSeqRes(curr_line, line_num_); + } break; default: break; @@ -304,6 +368,7 @@ void PDBReader::ClearState() { curr_chain_=mol::ChainHandle(); curr_residue_=mol::ResidueHandle(); + seqres_=seq::SequenceList(); chain_count_=0; residue_count_=0; atom_count_=0; diff --git a/modules/io/src/mol/pdb_reader.hh b/modules/io/src/mol/pdb_reader.hh index eacd276f641771ab2d988c3bfd57723cf9e98da7..96863fe91464e9e9e7efe8d1877e9248e5684eec 100644 --- a/modules/io/src/mol/pdb_reader.hh +++ b/modules/io/src/mol/pdb_reader.hh @@ -25,7 +25,7 @@ #include <boost/iostreams/filtering_stream.hpp> #include <boost/filesystem/fstream.hpp> #include <ost/string_ref.hh> - +#include <ost/seq/sequence_list.hh> #include <ost/mol/residue_handle.hh> #include <ost/mol/entity_handle.hh> #include <ost/mol/chain_handle.hh> @@ -58,8 +58,12 @@ public: void Import(mol::EntityHandle& ent, const String& restrict_chains=""); - + void SetReadSeqRes(bool flag) { read_seqres_=flag; } + bool GetReadSeqRes() const { return read_seqres_; } + + seq::SequenceList GetSeqRes() const { return seqres_; } private: + void ParseSeqRes(const StringRef& line, int line_num); void ClearState(); void AssignSecStructure(mol::EntityHandle ent); void ParseAndAddAtom(const StringRef& line, int line_num, @@ -99,6 +103,9 @@ private: IOProfile profile_; bool charmm_style_; bool warned_name_mismatch_; + bool read_seqres_; + bool warned_rule_based_; + seq::SequenceList seqres_; }; }} diff --git a/modules/io/tests/test_io_pdb.cc b/modules/io/tests/test_io_pdb.cc index 55154652bcf3c986ad815c41082afa15e60cfe89..19a1aae76e6dac82e555d6d4589973e5bef9a176 100644 --- a/modules/io/tests/test_io_pdb.cc +++ b/modules/io/tests/test_io_pdb.cc @@ -17,8 +17,13 @@ // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA //------------------------------------------------------------------------------ #include <ost/test_utils/compare_files.hh> + +#include <ost/platform.hh> +#include <ost/dyn_cast.hh> #include <ost/mol/mol.hh> #include <ost/conop/conop.hh> +#include <ost/conop/rule_based_builder.hh> + #include <ost/io/mol/entity_io_pdb_handler.hh> #include <ost/io/pdb_reader.hh> #include <ost/io/pdb_writer.hh> @@ -446,6 +451,40 @@ BOOST_AUTO_TEST_CASE(res_name_mismatch_pedantic) BOOST_CHECK_THROW(reader.Import(ent), IOException); } +BOOST_AUTO_TEST_CASE(seqres_import) +{ + SetPrefixPath(getenv("OST_ROOT")); + String lib_path=GetSharedDataPath()+"/compounds.chemlib"; + conop::CompoundLibPtr compound_lib; + try { + compound_lib=conop::CompoundLib::Load(lib_path); + } catch(...) { + std::cout << "WARNING: skipping SEQRES import unit test. " + << "Rule-based builder is required" << std::endl; + return; + } + conop::RuleBasedBuilderPtr rbb(new conop::RuleBasedBuilder(compound_lib)); + conop::Conopology::Instance().RegisterBuilder(rbb, "RBB"); + conop::Conopology::Instance().SetDefaultBuilder("RBB"); + + String fname("testfiles/pdb/seqres.pdb"); + IOProfile profile; + PDBReader reader(fname, profile); + reader.SetReadSeqRes(true); + mol::EntityHandle ent=mol::CreateEntity(); + BOOST_CHECK_NO_THROW(reader.Import(ent)); + seq::SequenceList seqres=reader.GetSeqRes(); + BOOST_CHECK_EQUAL(seqres.GetCount(), 1); + BOOST_CHECK_EQUAL(seqres[0].GetName(), String("A")); + BOOST_CHECK_EQUAL(seqres[0].GetString(), + String("GSNIGETLGEKWKSRLNALGKSEFQIYKKSGIQEVDRTLAKEGIKRGETDHH" + "AVSRGSAKLRWFVERNLVTPEGKVVDLGCGRGGWSYYCGGLKNVREVKGLTK" + "GGPGHEEPIPMSTYGWNLVRLQSGVDVFFIPPERCDTLLCDIGESSPNPTVE" + "AGRTLRVLNLVENWLSNNTQFCVKVLNPYMPSVIEKMEALQRKHGGALVRNP" + "LSRNSTHEMYWVSNASGNIVSSVNMISRMLINRFTMRHKKATYEPDVDLGSG" + "TRNIGIESETPNLDIIGKRIEKIKQEHETSWHYDQ")); +} + BOOST_AUTO_TEST_CASE(chain_name_too_long) { diff --git a/modules/io/tests/testfiles/pdb/seqres.pdb b/modules/io/tests/testfiles/pdb/seqres.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0373d8ebbfb77acbcf83b6a119dfaf46493675b9 --- /dev/null +++ b/modules/io/tests/testfiles/pdb/seqres.pdb @@ -0,0 +1,1155 @@ +SEQRES 1 A 295 GLY SER ASN ILE GLY GLU THR LEU GLY GLU LYS TRP LYS +SEQRES 2 A 295 SER ARG LEU ASN ALA LEU GLY LYS SER GLU PHE GLN ILE +SEQRES 3 A 295 TYR LYS LYS SER GLY ILE GLN GLU VAL ASP ARG THR LEU +SEQRES 4 A 295 ALA LYS GLU GLY ILE LYS ARG GLY GLU THR ASP HIS HIS +SEQRES 5 A 295 ALA VAL SER ARG GLY SER ALA LYS LEU ARG TRP PHE VAL +SEQRES 6 A 295 GLU ARG ASN LEU VAL THR PRO GLU GLY LYS VAL VAL ASP +SEQRES 7 A 295 LEU GLY CYS GLY ARG GLY GLY TRP SER TYR TYR CYS GLY +SEQRES 8 A 295 GLY LEU LYS ASN VAL ARG GLU VAL LYS GLY LEU THR LYS +SEQRES 9 A 295 GLY GLY PRO GLY HIS GLU GLU PRO ILE PRO MET SER THR +SEQRES 10 A 295 TYR GLY TRP ASN LEU VAL ARG LEU GLN SER GLY VAL ASP +SEQRES 11 A 295 VAL PHE PHE ILE PRO PRO GLU ARG CYS ASP THR LEU LEU +SEQRES 12 A 295 CYS ASP ILE GLY GLU SER SER PRO ASN PRO THR VAL GLU +SEQRES 13 A 295 ALA GLY ARG THR LEU ARG VAL LEU ASN LEU VAL GLU ASN +SEQRES 14 A 295 TRP LEU SER ASN ASN THR GLN PHE CYS VAL LYS VAL LEU +SEQRES 15 A 295 ASN PRO TYR MET PRO SER VAL ILE GLU LYS MET GLU ALA +SEQRES 16 A 295 LEU GLN ARG LYS HIS GLY GLY ALA LEU VAL ARG ASN PRO +SEQRES 17 A 295 LEU SER ARG ASN SER THR HIS GLU MET TYR TRP VAL SER +SEQRES 18 A 295 ASN ALA SER GLY ASN ILE VAL SER SER VAL ASN MET ILE +SEQRES 19 A 295 SER ARG MET LEU ILE ASN ARG PHE THR MET ARG HIS LYS +SEQRES 20 A 295 LYS ALA THR TYR GLU PRO ASP VAL ASP LEU GLY SER GLY +SEQRES 21 A 295 THR ARG ASN ILE GLY ILE GLU SER GLU THR PRO ASN LEU +SEQRES 22 A 295 ASP ILE ILE GLY LYS ARG ILE GLU LYS ILE LYS GLN GLU +SEQRES 23 A 295 HIS GLU THR SER TRP HIS TYR ASP GLN +ATOM 1 N GLU A 7 6.454 -37.820 25.751 1.00 96.94 N +ATOM 2 CA GLU A 7 5.179 -37.470 26.444 1.00 97.55 C +ATOM 3 C GLU A 7 4.114 -38.549 26.169 1.00 95.35 C +ATOM 4 O GLU A 7 2.935 -38.208 26.124 1.00 96.69 O +ATOM 5 N THR A 8 4.492 -39.827 26.028 1.00 90.05 N +ATOM 6 CA THR A 8 3.484 -40.849 25.744 1.00 83.73 C +ATOM 7 C THR A 8 3.735 -42.304 26.157 1.00 78.84 C +ATOM 8 O THR A 8 4.703 -42.665 26.840 1.00 78.68 O +ATOM 9 N LEU A 9 2.811 -43.122 25.656 1.00 72.64 N +ATOM 10 CA LEU A 9 2.703 -44.568 25.834 1.00 66.76 C +ATOM 11 C LEU A 9 3.546 -45.368 24.842 1.00 64.33 C +ATOM 12 O LEU A 9 3.905 -46.508 25.121 1.00 62.09 O +ATOM 13 N GLY A 10 3.816 -44.793 23.670 1.00 62.12 N +ATOM 14 CA GLY A 10 4.629 -45.474 22.675 1.00 58.01 C +ATOM 15 C GLY A 10 6.062 -45.502 23.162 1.00 56.36 C +ATOM 16 O GLY A 10 6.898 -46.270 22.681 1.00 54.65 O +ATOM 17 N GLU A 11 6.340 -44.653 24.141 1.00 56.33 N +ATOM 18 CA GLU A 11 7.663 -44.579 24.722 1.00 55.95 C +ATOM 19 C GLU A 11 7.938 -45.806 25.579 1.00 55.88 C +ATOM 20 O GLU A 11 9.094 -46.232 25.716 1.00 55.08 O +ATOM 21 N LYS A 12 6.873 -46.363 26.157 1.00 55.11 N +ATOM 22 CA LYS A 12 6.983 -47.575 26.970 1.00 55.08 C +ATOM 23 C LYS A 12 7.337 -48.712 26.015 1.00 54.46 C +ATOM 24 O LYS A 12 8.163 -49.577 26.329 1.00 53.65 O +ATOM 25 N TRP A 13 6.698 -48.684 24.846 1.00 52.82 N +ATOM 26 CA TRP A 13 6.905 -49.681 23.809 1.00 51.62 C +ATOM 27 C TRP A 13 8.347 -49.671 23.315 1.00 52.83 C +ATOM 28 O TRP A 13 8.982 -50.733 23.187 1.00 52.24 O +ATOM 29 N LYS A 14 8.863 -48.472 23.046 1.00 53.47 N +ATOM 30 CA LYS A 14 10.228 -48.320 22.537 1.00 54.31 C +ATOM 31 C LYS A 14 11.280 -48.867 23.508 1.00 54.74 C +ATOM 32 O LYS A 14 12.215 -49.573 23.109 1.00 52.47 O +ATOM 33 N SER A 15 11.120 -48.549 24.786 1.00 55.42 N +ATOM 34 CA SER A 15 12.061 -49.020 25.787 1.00 57.62 C +ATOM 35 C SER A 15 12.004 -50.536 25.852 1.00 57.91 C +ATOM 36 O SER A 15 13.036 -51.214 25.885 1.00 57.62 O +ATOM 37 N ARG A 16 10.788 -51.070 25.858 1.00 58.35 N +ATOM 38 CA ARG A 16 10.640 -52.507 25.916 1.00 58.65 C +ATOM 39 C ARG A 16 11.337 -53.084 24.705 1.00 57.82 C +ATOM 40 O ARG A 16 12.108 -54.026 24.828 1.00 58.53 O +ATOM 41 N LEU A 17 11.078 -52.500 23.539 1.00 56.70 N +ATOM 42 CA LEU A 17 11.705 -52.948 22.304 1.00 56.56 C +ATOM 43 C LEU A 17 13.237 -52.963 22.448 1.00 57.65 C +ATOM 44 O LEU A 17 13.878 -53.992 22.234 1.00 56.98 O +ATOM 45 N ASN A 18 13.814 -51.815 22.812 1.00 58.96 N +ATOM 46 CA ASN A 18 15.266 -51.685 22.996 1.00 60.57 C +ATOM 47 C ASN A 18 15.822 -52.727 23.969 1.00 61.50 C +ATOM 48 O ASN A 18 16.930 -53.251 23.778 1.00 62.00 O +ATOM 49 N ALA A 19 15.048 -53.006 25.017 1.00 61.30 N +ATOM 50 CA ALA A 19 15.428 -53.959 26.055 1.00 61.43 C +ATOM 51 C ALA A 19 15.415 -55.420 25.617 1.00 61.91 C +ATOM 52 O ALA A 19 15.821 -56.295 26.377 1.00 62.49 O +ATOM 53 N LEU A 20 14.948 -55.683 24.403 1.00 62.10 N +ATOM 54 CA LEU A 20 14.877 -57.048 23.896 1.00 62.72 C +ATOM 55 C LEU A 20 16.237 -57.645 23.558 1.00 63.39 C +ATOM 56 O LEU A 20 17.183 -56.925 23.236 1.00 64.48 O +ATOM 57 N GLY A 21 16.327 -58.970 23.650 1.00 63.68 N +ATOM 58 CA GLY A 21 17.558 -59.652 23.303 1.00 64.00 C +ATOM 59 C GLY A 21 17.614 -59.701 21.786 1.00 65.03 C +ATOM 60 O GLY A 21 16.583 -59.620 21.121 1.00 64.86 O +ATOM 61 N LYS A 22 18.806 -59.831 21.222 1.00 66.35 N +ATOM 62 CA LYS A 22 18.933 -59.869 19.773 1.00 67.91 C +ATOM 63 C LYS A 22 18.007 -60.890 19.136 1.00 67.14 C +ATOM 64 O LYS A 22 17.352 -60.612 18.135 1.00 67.57 O +ATOM 65 N SER A 23 17.953 -62.073 19.729 1.00 66.45 N +ATOM 66 CA SER A 23 17.119 -63.149 19.219 1.00 65.20 C +ATOM 67 C SER A 23 15.637 -62.814 19.419 1.00 63.72 C +ATOM 68 O SER A 23 14.827 -62.947 18.500 1.00 62.52 O +ATOM 69 N GLU A 24 15.291 -62.379 20.625 1.00 62.62 N +ATOM 70 CA GLU A 24 13.915 -62.014 20.945 1.00 62.53 C +ATOM 71 C GLU A 24 13.435 -60.990 19.916 1.00 60.48 C +ATOM 72 O GLU A 24 12.334 -61.105 19.367 1.00 59.43 O +ATOM 73 N PHE A 25 14.288 -60.000 19.660 1.00 57.78 N +ATOM 74 CA PHE A 25 14.017 -58.921 18.720 1.00 54.47 C +ATOM 75 C PHE A 25 13.617 -59.356 17.320 1.00 54.56 C +ATOM 76 O PHE A 25 12.612 -58.892 16.787 1.00 55.48 O +ATOM 77 N GLN A 26 14.406 -60.221 16.702 1.00 54.81 N +ATOM 78 CA GLN A 26 14.069 -60.675 15.354 1.00 56.62 C +ATOM 79 C GLN A 26 12.709 -61.369 15.299 1.00 55.95 C +ATOM 80 O GLN A 26 11.930 -61.142 14.369 1.00 56.22 O +ATOM 81 N ILE A 27 12.443 -62.218 16.291 1.00 54.93 N +ATOM 82 CA ILE A 27 11.186 -62.952 16.381 1.00 53.33 C +ATOM 83 C ILE A 27 10.042 -61.957 16.462 1.00 52.36 C +ATOM 84 O ILE A 27 9.065 -62.051 15.714 1.00 53.26 O +ATOM 85 N TYR A 28 10.176 -61.000 17.372 1.00 49.67 N +ATOM 86 CA TYR A 28 9.151 -59.994 17.561 1.00 48.25 C +ATOM 87 C TYR A 28 8.911 -59.169 16.305 1.00 48.03 C +ATOM 88 O TYR A 28 7.773 -59.014 15.864 1.00 49.18 O +ATOM 89 N LYS A 29 9.989 -58.650 15.729 1.00 46.50 N +ATOM 90 CA LYS A 29 9.916 -57.822 14.531 1.00 46.77 C +ATOM 91 C LYS A 29 8.982 -58.352 13.431 1.00 48.08 C +ATOM 92 O LYS A 29 8.412 -57.583 12.645 1.00 48.13 O +ATOM 93 N LYS A 30 8.811 -59.664 13.367 1.00 48.15 N +ATOM 94 CA LYS A 30 7.947 -60.205 12.339 1.00 48.84 C +ATOM 95 C LYS A 30 6.761 -60.996 12.881 1.00 48.11 C +ATOM 96 O LYS A 30 6.147 -61.773 12.151 1.00 49.27 O +ATOM 97 N SER A 31 6.417 -60.793 14.147 1.00 45.08 N +ATOM 98 CA SER A 31 5.304 -61.531 14.718 1.00 44.39 C +ATOM 99 C SER A 31 3.942 -61.084 14.224 1.00 44.10 C +ATOM 100 O SER A 31 3.526 -59.950 14.460 1.00 44.46 O +ATOM 101 N GLY A 32 3.247 -61.992 13.548 1.00 42.16 N +ATOM 102 CA GLY A 32 1.919 -61.695 13.058 1.00 41.22 C +ATOM 103 C GLY A 32 1.821 -60.534 12.096 1.00 42.88 C +ATOM 104 O GLY A 32 0.758 -59.930 11.969 1.00 43.49 O +ATOM 105 N ILE A 33 2.906 -60.199 11.410 1.00 43.54 N +ATOM 106 CA ILE A 33 2.820 -59.092 10.470 1.00 43.84 C +ATOM 107 C ILE A 33 2.488 -59.658 9.099 1.00 44.87 C +ATOM 108 O ILE A 33 2.280 -60.863 8.947 1.00 45.15 O +ATOM 109 N GLN A 34 2.428 -58.784 8.107 1.00 45.91 N +ATOM 110 CA GLN A 34 2.140 -59.197 6.749 1.00 47.95 C +ATOM 111 C GLN A 34 3.456 -59.060 6.014 1.00 48.80 C +ATOM 112 O GLN A 34 4.146 -58.043 6.147 1.00 49.79 O +ATOM 113 N GLU A 35 3.809 -60.094 5.259 1.00 48.55 N +ATOM 114 CA GLU A 35 5.050 -60.118 4.491 1.00 47.79 C +ATOM 115 C GLU A 35 4.782 -60.258 3.000 1.00 46.91 C +ATOM 116 O GLU A 35 3.712 -60.715 2.589 1.00 47.83 O +ATOM 117 N VAL A 36 5.766 -59.871 2.199 1.00 45.46 N +ATOM 118 CA VAL A 36 5.687 -59.976 0.744 1.00 44.41 C +ATOM 119 C VAL A 36 6.674 -61.063 0.344 1.00 43.54 C +ATOM 120 O VAL A 36 7.822 -61.026 0.770 1.00 44.33 O +ATOM 121 N ASP A 37 6.227 -62.030 -0.456 1.00 42.63 N +ATOM 122 CA ASP A 37 7.078 -63.127 -0.923 1.00 41.05 C +ATOM 123 C ASP A 37 8.028 -62.602 -2.016 1.00 40.83 C +ATOM 124 O ASP A 37 7.711 -62.636 -3.207 1.00 39.72 O +ATOM 125 N ARG A 38 9.205 -62.135 -1.600 1.00 39.28 N +ATOM 126 CA ARG A 38 10.178 -61.545 -2.522 1.00 40.53 C +ATOM 127 C ARG A 38 11.326 -62.389 -3.075 1.00 40.66 C +ATOM 128 O ARG A 38 12.046 -61.932 -3.973 1.00 41.10 O +ATOM 129 N THR A 39 11.507 -63.593 -2.544 1.00 39.66 N +ATOM 130 CA THR A 39 12.594 -64.480 -2.965 1.00 39.77 C +ATOM 131 C THR A 39 12.937 -64.454 -4.445 1.00 39.07 C +ATOM 132 O THR A 39 14.001 -63.989 -4.831 1.00 39.86 O +ATOM 133 N LEU A 40 12.036 -64.952 -5.278 1.00 38.26 N +ATOM 134 CA LEU A 40 12.300 -64.998 -6.708 1.00 39.30 C +ATOM 135 C LEU A 40 12.491 -63.643 -7.373 1.00 40.13 C +ATOM 136 O LEU A 40 13.243 -63.532 -8.341 1.00 40.92 O +ATOM 137 N ALA A 41 11.815 -62.619 -6.867 1.00 41.12 N +ATOM 138 CA ALA A 41 11.936 -61.289 -7.446 1.00 42.50 C +ATOM 139 C ALA A 41 13.357 -60.776 -7.281 1.00 43.54 C +ATOM 140 O ALA A 41 13.925 -60.180 -8.199 1.00 43.73 O +ATOM 141 N LYS A 42 13.928 -61.017 -6.106 1.00 44.56 N +ATOM 142 CA LYS A 42 15.285 -60.575 -5.821 1.00 46.41 C +ATOM 143 C LYS A 42 16.277 -61.325 -6.695 1.00 47.02 C +ATOM 144 O LYS A 42 17.169 -60.718 -7.282 1.00 47.03 O +ATOM 145 N GLU A 43 16.115 -62.639 -6.799 1.00 47.49 N +ATOM 146 CA GLU A 43 17.014 -63.424 -7.629 1.00 47.94 C +ATOM 147 C GLU A 43 16.958 -62.991 -9.083 1.00 47.33 C +ATOM 148 O GLU A 43 17.959 -63.016 -9.791 1.00 48.54 O +ATOM 149 N GLY A 44 15.786 -62.591 -9.540 1.00 47.66 N +ATOM 150 CA GLY A 44 15.671 -62.168 -10.925 1.00 48.71 C +ATOM 151 C GLY A 44 16.357 -60.840 -11.160 1.00 48.36 C +ATOM 152 O GLY A 44 16.927 -60.598 -12.228 1.00 49.04 O +ATOM 153 N ILE A 45 16.292 -59.971 -10.157 1.00 47.81 N +ATOM 154 CA ILE A 45 16.907 -58.658 -10.240 1.00 47.99 C +ATOM 155 C ILE A 45 18.415 -58.822 -10.218 1.00 49.98 C +ATOM 156 O ILE A 45 19.135 -58.285 -11.066 1.00 50.06 O +ATOM 157 N LYS A 46 18.877 -59.589 -9.244 1.00 50.35 N +ATOM 158 CA LYS A 46 20.288 -59.882 -9.083 1.00 52.06 C +ATOM 159 C LYS A 46 20.828 -60.418 -10.401 1.00 54.19 C +ATOM 160 O LYS A 46 22.000 -60.256 -10.739 1.00 55.40 O +ATOM 161 N ARG A 47 19.936 -61.045 -11.151 1.00 55.63 N +ATOM 162 CA ARG A 47 20.274 -61.669 -12.420 1.00 56.29 C +ATOM 163 C ARG A 47 20.206 -60.676 -13.593 1.00 56.48 C +ATOM 164 O ARG A 47 20.468 -61.036 -14.742 1.00 56.75 O +ATOM 165 N GLY A 48 19.847 -59.428 -13.303 1.00 55.77 N +ATOM 166 CA GLY A 48 19.792 -58.428 -14.354 1.00 54.10 C +ATOM 167 C GLY A 48 18.439 -58.168 -14.979 1.00 55.22 C +ATOM 168 O GLY A 48 18.292 -57.258 -15.815 1.00 55.80 O +ATOM 169 N GLU A 49 17.439 -58.948 -14.583 1.00 54.07 N +ATOM 170 CA GLU A 49 16.108 -58.776 -15.144 1.00 52.66 C +ATOM 171 C GLU A 49 15.549 -57.399 -14.845 1.00 51.95 C +ATOM 172 O GLU A 49 15.766 -56.865 -13.763 1.00 52.69 O +ATOM 173 N THR A 50 14.851 -56.809 -15.808 1.00 51.54 N +ATOM 174 CA THR A 50 14.292 -55.481 -15.590 1.00 52.18 C +ATOM 175 C THR A 50 12.790 -55.411 -15.815 1.00 53.26 C +ATOM 176 O THR A 50 12.183 -54.355 -15.639 1.00 52.39 O +ATOM 177 N ASP A 51 12.196 -56.539 -16.202 1.00 55.09 N +ATOM 178 CA ASP A 51 10.752 -56.615 -16.429 1.00 57.78 C +ATOM 179 C ASP A 51 10.051 -57.269 -15.241 1.00 58.66 C +ATOM 180 O ASP A 51 10.571 -58.216 -14.638 1.00 58.87 O +ATOM 181 N HIS A 52 8.868 -56.754 -14.918 1.00 58.12 N +ATOM 182 CA HIS A 52 8.034 -57.278 -13.834 1.00 56.51 C +ATOM 183 C HIS A 52 8.429 -56.988 -12.390 1.00 54.97 C +ATOM 184 O HIS A 52 7.609 -56.515 -11.609 1.00 53.91 O +ATOM 185 N HIS A 53 9.675 -57.276 -12.037 1.00 52.61 N +ATOM 186 CA HIS A 53 10.144 -57.105 -10.665 1.00 51.20 C +ATOM 187 C HIS A 53 10.051 -55.737 -9.996 1.00 50.03 C +ATOM 188 O HIS A 53 10.204 -54.694 -10.631 1.00 50.23 O +ATOM 189 N ALA A 54 9.794 -55.763 -8.693 1.00 47.33 N +ATOM 190 CA ALA A 54 9.737 -54.553 -7.899 1.00 45.59 C +ATOM 191 C ALA A 54 11.164 -54.439 -7.394 1.00 46.00 C +ATOM 192 O ALA A 54 11.780 -55.440 -7.054 1.00 47.27 O +ATOM 193 N VAL A 55 11.707 -53.235 -7.355 1.00 47.46 N +ATOM 194 CA VAL A 55 13.081 -53.060 -6.903 1.00 46.85 C +ATOM 195 C VAL A 55 13.260 -53.215 -5.397 1.00 48.03 C +ATOM 196 O VAL A 55 14.396 -53.254 -4.909 1.00 50.38 O +ATOM 197 N SER A 56 12.152 -53.306 -4.665 1.00 45.76 N +ATOM 198 CA SER A 56 12.199 -53.439 -3.207 1.00 45.89 C +ATOM 199 C SER A 56 10.808 -53.814 -2.716 1.00 46.50 C +ATOM 200 O SER A 56 9.872 -53.877 -3.513 1.00 47.46 O +ATOM 201 N ARG A 57 10.647 -54.042 -1.417 1.00 44.47 N +ATOM 202 CA ARG A 57 9.322 -54.382 -0.936 1.00 45.55 C +ATOM 203 C ARG A 57 8.451 -53.131 -0.837 1.00 44.84 C +ATOM 204 O ARG A 57 7.281 -53.213 -0.488 1.00 45.67 O +ATOM 205 N GLY A 58 9.016 -51.975 -1.177 1.00 45.03 N +ATOM 206 CA GLY A 58 8.267 -50.732 -1.100 1.00 43.46 C +ATOM 207 C GLY A 58 7.106 -50.646 -2.071 1.00 44.52 C +ATOM 208 O GLY A 58 6.093 -49.997 -1.787 1.00 43.62 O +ATOM 209 N SER A 59 7.252 -51.290 -3.227 1.00 43.74 N +ATOM 210 CA SER A 59 6.198 -51.277 -4.234 1.00 43.52 C +ATOM 211 C SER A 59 4.942 -51.892 -3.618 1.00 43.82 C +ATOM 212 O SER A 59 3.867 -51.292 -3.634 1.00 44.16 O +ATOM 213 N ALA A 60 5.093 -53.090 -3.065 1.00 42.86 N +ATOM 214 CA ALA A 60 3.992 -53.793 -2.426 1.00 42.20 C +ATOM 215 C ALA A 60 3.422 -52.941 -1.299 1.00 42.70 C +ATOM 216 O ALA A 60 2.207 -52.893 -1.080 1.00 45.10 O +ATOM 217 N LYS A 61 4.308 -52.253 -0.594 1.00 41.77 N +ATOM 218 CA LYS A 61 3.903 -51.405 0.514 1.00 40.73 C +ATOM 219 C LYS A 61 3.008 -50.261 0.051 1.00 41.62 C +ATOM 220 O LYS A 61 1.967 -49.985 0.665 1.00 41.18 O +ATOM 221 N LEU A 62 3.411 -49.596 -1.032 1.00 41.66 N +ATOM 222 CA LEU A 62 2.634 -48.481 -1.563 1.00 42.21 C +ATOM 223 C LEU A 62 1.314 -49.020 -2.105 1.00 43.22 C +ATOM 224 O LEU A 62 0.255 -48.426 -1.885 1.00 43.43 O +ATOM 225 N ARG A 63 1.385 -50.161 -2.796 1.00 44.21 N +ATOM 226 CA ARG A 63 0.204 -50.792 -3.372 1.00 44.21 C +ATOM 227 C ARG A 63 -0.932 -50.894 -2.360 1.00 44.94 C +ATOM 228 O ARG A 63 -2.081 -50.576 -2.670 1.00 44.73 O +ATOM 229 N TRP A 64 -0.607 -51.320 -1.145 1.00 45.73 N +ATOM 230 CA TRP A 64 -1.613 -51.468 -0.096 1.00 45.51 C +ATOM 231 C TRP A 64 -2.412 -50.191 0.130 1.00 46.86 C +ATOM 232 O TRP A 64 -3.637 -50.252 0.226 1.00 48.07 O +ATOM 233 N PHE A 65 -1.731 -49.045 0.230 1.00 46.84 N +ATOM 234 CA PHE A 65 -2.420 -47.765 0.438 1.00 47.99 C +ATOM 235 C PHE A 65 -3.238 -47.406 -0.801 1.00 49.39 C +ATOM 236 O PHE A 65 -4.406 -47.031 -0.703 1.00 49.13 O +ATOM 237 N VAL A 66 -2.608 -47.525 -1.967 1.00 49.74 N +ATOM 238 CA VAL A 66 -3.253 -47.193 -3.229 1.00 50.70 C +ATOM 239 C VAL A 66 -4.466 -48.041 -3.602 1.00 51.60 C +ATOM 240 O VAL A 66 -5.479 -47.497 -4.032 1.00 52.50 O +ATOM 241 N GLU A 67 -4.378 -49.360 -3.452 1.00 52.45 N +ATOM 242 CA GLU A 67 -5.522 -50.199 -3.806 1.00 54.43 C +ATOM 243 C GLU A 67 -6.678 -50.002 -2.810 1.00 54.01 C +ATOM 244 O GLU A 67 -7.670 -50.726 -2.838 1.00 55.59 O +ATOM 245 N ARG A 68 -6.539 -49.007 -1.941 1.00 52.62 N +ATOM 246 CA ARG A 68 -7.562 -48.687 -0.955 1.00 52.20 C +ATOM 247 C ARG A 68 -7.906 -47.216 -1.049 1.00 53.41 C +ATOM 248 O ARG A 68 -8.568 -46.669 -0.167 1.00 54.31 O +ATOM 249 N ASN A 69 -7.428 -46.571 -2.105 1.00 53.99 N +ATOM 250 CA ASN A 69 -7.697 -45.157 -2.329 1.00 54.48 C +ATOM 251 C ASN A 69 -7.337 -44.249 -1.156 1.00 52.58 C +ATOM 252 O ASN A 69 -7.886 -43.161 -1.006 1.00 51.78 O +ATOM 253 N LEU A 70 -6.418 -44.696 -0.316 1.00 51.33 N +ATOM 254 CA LEU A 70 -5.979 -43.868 0.791 1.00 51.55 C +ATOM 255 C LEU A 70 -5.053 -42.787 0.192 1.00 51.63 C +ATOM 256 O LEU A 70 -4.819 -41.733 0.789 1.00 49.99 O +ATOM 257 N VAL A 71 -4.535 -43.083 -0.999 1.00 52.59 N +ATOM 258 CA VAL A 71 -3.677 -42.183 -1.780 1.00 54.86 C +ATOM 259 C VAL A 71 -3.904 -42.539 -3.256 1.00 55.84 C +ATOM 260 O VAL A 71 -3.792 -43.702 -3.649 1.00 56.59 O +ATOM 261 N THR A 72 -4.209 -41.535 -4.067 1.00 55.90 N +ATOM 262 CA THR A 72 -4.494 -41.750 -5.481 1.00 56.72 C +ATOM 263 C THR A 72 -3.520 -41.006 -6.388 1.00 57.32 C +ATOM 264 O THR A 72 -3.839 -39.934 -6.908 1.00 58.07 O +ATOM 265 N PRO A 73 -2.319 -41.569 -6.599 1.00 57.67 N +ATOM 266 CA PRO A 73 -1.315 -40.921 -7.455 1.00 57.76 C +ATOM 267 C PRO A 73 -1.789 -40.600 -8.878 1.00 58.79 C +ATOM 268 O PRO A 73 -2.187 -41.478 -9.643 1.00 58.21 O +ATOM 269 N GLU A 74 -1.728 -39.314 -9.213 1.00 60.40 N +ATOM 270 CA GLU A 74 -2.180 -38.805 -10.501 1.00 61.65 C +ATOM 271 C GLU A 74 -1.278 -37.662 -10.936 1.00 61.51 C +ATOM 272 O GLU A 74 -0.604 -37.050 -10.108 1.00 61.20 O +ATOM 273 N GLY A 75 -1.298 -37.360 -12.232 1.00 61.57 N +ATOM 274 CA GLY A 75 -0.498 -36.269 -12.764 1.00 59.97 C +ATOM 275 C GLY A 75 0.994 -36.393 -12.529 1.00 59.25 C +ATOM 276 O GLY A 75 1.588 -37.443 -12.798 1.00 58.70 O +ATOM 277 N LYS A 76 1.600 -35.311 -12.042 1.00 57.03 N +ATOM 278 CA LYS A 76 3.027 -35.292 -11.763 1.00 56.13 C +ATOM 279 C LYS A 76 3.245 -35.780 -10.338 1.00 54.62 C +ATOM 280 O LYS A 76 2.799 -35.160 -9.370 1.00 54.95 O +ATOM 281 N VAL A 77 3.922 -36.912 -10.223 1.00 52.70 N +ATOM 282 CA VAL A 77 4.211 -37.498 -8.928 1.00 50.79 C +ATOM 283 C VAL A 77 5.676 -37.269 -8.558 1.00 50.33 C +ATOM 284 O VAL A 77 6.590 -37.577 -9.332 1.00 49.69 O +ATOM 285 N VAL A 78 5.891 -36.718 -7.373 1.00 48.21 N +ATOM 286 CA VAL A 78 7.231 -36.488 -6.874 1.00 47.26 C +ATOM 287 C VAL A 78 7.439 -37.496 -5.744 1.00 47.62 C +ATOM 288 O VAL A 78 6.666 -37.541 -4.785 1.00 47.53 O +ATOM 289 N ASP A 79 8.478 -38.311 -5.873 1.00 47.37 N +ATOM 290 CA ASP A 79 8.800 -39.322 -4.875 1.00 46.60 C +ATOM 291 C ASP A 79 10.066 -38.919 -4.101 1.00 47.07 C +ATOM 292 O ASP A 79 11.188 -39.209 -4.524 1.00 46.24 O +ATOM 293 N LEU A 80 9.865 -38.233 -2.974 1.00 46.65 N +ATOM 294 CA LEU A 80 10.954 -37.762 -2.118 1.00 47.10 C +ATOM 295 C LEU A 80 11.630 -38.905 -1.359 1.00 47.83 C +ATOM 296 O LEU A 80 11.040 -39.511 -0.457 1.00 49.03 O +ATOM 297 N GLY A 81 12.880 -39.182 -1.723 1.00 48.13 N +ATOM 298 CA GLY A 81 13.632 -40.257 -1.093 1.00 47.16 C +ATOM 299 C GLY A 81 13.238 -41.600 -1.687 1.00 45.98 C +ATOM 300 O GLY A 81 12.933 -42.532 -0.961 1.00 45.06 O +ATOM 301 N CYS A 82 13.264 -41.691 -3.011 1.00 45.50 N +ATOM 302 CA CYS A 82 12.879 -42.897 -3.735 1.00 47.49 C +ATOM 303 C CYS A 82 13.770 -44.123 -3.533 1.00 48.89 C +ATOM 304 O CYS A 82 13.395 -45.241 -3.903 1.00 46.80 O +ATOM 305 N GLY A 83 14.949 -43.914 -2.962 1.00 49.50 N +ATOM 306 CA GLY A 83 15.865 -45.019 -2.762 1.00 49.10 C +ATOM 307 C GLY A 83 16.048 -45.711 -4.093 1.00 48.57 C +ATOM 308 O GLY A 83 16.410 -45.070 -5.074 1.00 48.51 O +ATOM 309 N ARG A 84 15.783 -47.013 -4.129 1.00 50.52 N +ATOM 310 CA ARG A 84 15.917 -47.785 -5.355 1.00 51.07 C +ATOM 311 C ARG A 84 14.764 -47.476 -6.303 1.00 51.37 C +ATOM 312 O ARG A 84 14.842 -47.750 -7.502 1.00 51.67 O +ATOM 313 N GLY A 85 13.688 -46.916 -5.761 1.00 50.51 N +ATOM 314 CA GLY A 85 12.562 -46.552 -6.600 1.00 49.78 C +ATOM 315 C GLY A 85 11.340 -47.443 -6.594 1.00 49.43 C +ATOM 316 O GLY A 85 10.620 -47.495 -7.591 1.00 50.18 O +ATOM 317 N GLY A 86 11.089 -48.130 -5.484 1.00 48.13 N +ATOM 318 CA GLY A 86 9.932 -49.006 -5.409 1.00 45.19 C +ATOM 319 C GLY A 86 8.646 -48.238 -5.619 1.00 43.69 C +ATOM 320 O GLY A 86 7.778 -48.651 -6.380 1.00 43.42 O +ATOM 321 N TRP A 87 8.528 -47.102 -4.946 1.00 43.21 N +ATOM 322 CA TRP A 87 7.339 -46.272 -5.057 1.00 41.55 C +ATOM 323 C TRP A 87 7.221 -45.625 -6.432 1.00 43.65 C +ATOM 324 O TRP A 87 6.123 -45.520 -6.988 1.00 43.80 O +ATOM 325 N SER A 88 8.354 -45.202 -6.987 1.00 44.57 N +ATOM 326 CA SER A 88 8.344 -44.527 -8.282 1.00 45.76 C +ATOM 327 C SER A 88 7.958 -45.413 -9.451 1.00 46.83 C +ATOM 328 O SER A 88 7.105 -45.044 -10.254 1.00 45.89 O +ATOM 329 N TYR A 89 8.585 -46.580 -9.552 1.00 48.49 N +ATOM 330 CA TYR A 89 8.275 -47.494 -10.640 1.00 48.93 C +ATOM 331 C TYR A 89 6.829 -47.959 -10.526 1.00 48.98 C +ATOM 332 O TYR A 89 6.164 -48.170 -11.538 1.00 50.97 O +ATOM 333 N TYR A 90 6.341 -48.107 -9.299 1.00 47.74 N +ATOM 334 CA TYR A 90 4.965 -48.534 -9.086 1.00 47.45 C +ATOM 335 C TYR A 90 3.971 -47.487 -9.602 1.00 47.17 C +ATOM 336 O TYR A 90 3.009 -47.820 -10.286 1.00 45.94 O +ATOM 337 N CYS A 91 4.203 -46.223 -9.265 1.00 46.22 N +ATOM 338 CA CYS A 91 3.327 -45.153 -9.708 1.00 45.95 C +ATOM 339 C CYS A 91 3.395 -44.989 -11.217 1.00 47.81 C +ATOM 340 O CYS A 91 2.428 -44.546 -11.846 1.00 48.27 O +ATOM 341 N GLY A 92 4.544 -45.350 -11.788 1.00 47.22 N +ATOM 342 CA GLY A 92 4.742 -45.229 -13.216 1.00 46.78 C +ATOM 343 C GLY A 92 3.847 -46.120 -14.055 1.00 48.70 C +ATOM 344 O GLY A 92 3.812 -45.996 -15.284 1.00 49.51 O +ATOM 345 N GLY A 93 3.120 -47.019 -13.404 1.00 48.29 N +ATOM 346 CA GLY A 93 2.243 -47.912 -14.132 1.00 49.22 C +ATOM 347 C GLY A 93 0.781 -47.606 -13.875 1.00 50.98 C +ATOM 348 O GLY A 93 -0.098 -48.227 -14.467 1.00 49.71 O +ATOM 349 N LEU A 94 0.515 -46.641 -13.001 1.00 51.47 N +ATOM 350 CA LEU A 94 -0.857 -46.275 -12.673 1.00 54.24 C +ATOM 351 C LEU A 94 -1.576 -45.358 -13.672 1.00 56.31 C +ATOM 352 O LEU A 94 -1.062 -44.305 -14.053 1.00 56.90 O +ATOM 353 N LYS A 95 -2.774 -45.778 -14.079 1.00 59.68 N +ATOM 354 CA LYS A 95 -3.618 -45.001 -14.984 1.00 62.10 C +ATOM 355 C LYS A 95 -3.513 -43.515 -15.353 1.00 62.11 C +ATOM 356 O LYS A 95 -3.085 -43.164 -16.464 1.00 61.96 O +ATOM 357 N ASN A 96 -3.904 -42.691 -14.402 1.00 61.92 N +ATOM 358 CA ASN A 96 -3.870 -41.219 -14.560 1.00 63.78 C +ATOM 359 C ASN A 96 -2.571 -40.546 -14.124 1.00 63.16 C +ATOM 360 O ASN A 96 -2.565 -39.348 -13.830 1.00 62.72 O +ATOM 361 N VAL A 97 -1.483 -41.306 -14.054 1.00 61.14 N +ATOM 362 CA VAL A 97 -0.201 -40.721 -13.692 1.00 59.93 C +ATOM 363 C VAL A 97 0.505 -40.368 -14.997 1.00 60.17 C +ATOM 364 O VAL A 97 0.546 -41.179 -15.927 1.00 60.33 O +ATOM 365 N ARG A 98 1.053 -39.160 -15.078 1.00 61.25 N +ATOM 366 CA ARG A 98 1.724 -38.733 -16.301 1.00 61.59 C +ATOM 367 C ARG A 98 3.239 -38.694 -16.181 1.00 60.84 C +ATOM 368 O ARG A 98 3.949 -39.164 -17.063 1.00 60.90 O +ATOM 369 N GLU A 99 3.732 -38.135 -15.085 1.00 60.21 N +ATOM 370 CA GLU A 99 5.165 -38.023 -14.866 1.00 58.85 C +ATOM 371 C GLU A 99 5.530 -38.424 -13.431 1.00 58.04 C +ATOM 372 O GLU A 99 4.809 -38.114 -12.473 1.00 56.06 O +ATOM 373 N VAL A 100 6.646 -39.129 -13.292 1.00 55.70 N +ATOM 374 CA VAL A 100 7.114 -39.554 -11.986 1.00 53.82 C +ATOM 375 C VAL A 100 8.548 -39.095 -11.858 1.00 53.30 C +ATOM 376 O VAL A 100 9.383 -39.410 -12.703 1.00 52.81 O +ATOM 377 N LYS A 101 8.823 -38.351 -10.797 1.00 53.32 N +ATOM 378 CA LYS A 101 10.161 -37.854 -10.525 1.00 52.71 C +ATOM 379 C LYS A 101 10.544 -38.330 -9.127 1.00 50.82 C +ATOM 380 O LYS A 101 9.906 -37.957 -8.139 1.00 47.91 O +ATOM 381 N GLY A 102 11.574 -39.169 -9.052 1.00 50.11 N +ATOM 382 CA GLY A 102 12.028 -39.680 -7.764 1.00 51.19 C +ATOM 383 C GLY A 102 13.388 -39.117 -7.398 1.00 49.50 C +ATOM 384 O GLY A 102 14.262 -39.030 -8.256 1.00 50.21 O +ATOM 385 N LEU A 103 13.589 -38.750 -6.138 1.00 48.35 N +ATOM 386 CA LEU A 103 14.870 -38.174 -5.739 1.00 48.94 C +ATOM 387 C LEU A 103 15.488 -38.763 -4.476 1.00 50.06 C +ATOM 388 O LEU A 103 14.803 -38.889 -3.465 1.00 50.35 O +ATOM 389 N THR A 104 16.776 -39.121 -4.532 1.00 51.24 N +ATOM 390 CA THR A 104 17.484 -39.655 -3.352 1.00 53.31 C +ATOM 391 C THR A 104 18.941 -39.245 -3.238 1.00 54.87 C +ATOM 392 O THR A 104 19.526 -38.694 -4.177 1.00 55.29 O +ATOM 393 N LYS A 105 19.519 -39.533 -2.073 1.00 55.40 N +ATOM 394 CA LYS A 105 20.916 -39.226 -1.808 1.00 57.52 C +ATOM 395 C LYS A 105 21.800 -40.206 -2.543 1.00 59.06 C +ATOM 396 O LYS A 105 22.719 -39.816 -3.262 1.00 61.31 O +ATOM 397 N GLY A 106 21.518 -41.488 -2.360 1.00 59.92 N +ATOM 398 CA GLY A 106 22.335 -42.492 -3.001 1.00 60.74 C +ATOM 399 C GLY A 106 23.727 -42.378 -2.419 1.00 61.61 C +ATOM 400 O GLY A 106 23.916 -41.868 -1.306 1.00 60.58 O +ATOM 401 N GLY A 107 24.707 -42.844 -3.180 1.00 63.07 N +ATOM 402 CA GLY A 107 26.079 -42.789 -2.724 1.00 65.27 C +ATOM 403 C GLY A 107 26.467 -44.023 -1.937 1.00 65.86 C +ATOM 404 O GLY A 107 25.601 -44.763 -1.458 1.00 65.05 O +ATOM 405 N PRO A 108 27.775 -44.271 -1.781 1.00 66.75 N +ATOM 406 CA PRO A 108 28.213 -45.445 -1.030 1.00 67.22 C +ATOM 407 C PRO A 108 27.430 -45.595 0.268 1.00 67.63 C +ATOM 408 O PRO A 108 27.158 -44.614 0.962 1.00 67.46 O +ATOM 409 N GLY A 109 27.056 -46.829 0.580 1.00 67.76 N +ATOM 410 CA GLY A 109 26.312 -47.080 1.798 1.00 68.55 C +ATOM 411 C GLY A 109 24.870 -46.596 1.770 1.00 70.35 C +ATOM 412 O GLY A 109 24.241 -46.417 2.821 1.00 70.71 O +ATOM 413 N HIS A 110 24.333 -46.381 0.574 1.00 69.75 N +ATOM 414 CA HIS A 110 22.954 -45.930 0.445 1.00 69.47 C +ATOM 415 C HIS A 110 22.270 -46.541 -0.769 1.00 68.79 C +ATOM 416 O HIS A 110 22.896 -46.734 -1.811 1.00 70.14 O +ATOM 417 N GLU A 111 20.985 -46.848 -0.643 1.00 66.87 N +ATOM 418 CA GLU A 111 20.271 -47.425 -1.767 1.00 65.66 C +ATOM 419 C GLU A 111 20.273 -46.458 -2.948 1.00 63.98 C +ATOM 420 O GLU A 111 19.889 -45.294 -2.825 1.00 63.52 O +ATOM 421 N GLU A 112 20.738 -46.960 -4.084 1.00 61.68 N +ATOM 422 CA GLU A 112 20.817 -46.200 -5.318 1.00 60.62 C +ATOM 423 C GLU A 112 19.707 -46.666 -6.252 1.00 59.79 C +ATOM 424 O GLU A 112 19.406 -47.855 -6.309 1.00 59.81 O +ATOM 425 N PRO A 113 19.085 -45.739 -6.996 1.00 59.38 N +ATOM 426 CA PRO A 113 18.018 -46.142 -7.920 1.00 58.31 C +ATOM 427 C PRO A 113 18.508 -47.216 -8.886 1.00 57.47 C +ATOM 428 O PRO A 113 19.662 -47.199 -9.303 1.00 56.98 O +ATOM 429 N ILE A 114 17.627 -48.153 -9.224 1.00 57.36 N +ATOM 430 CA ILE A 114 17.969 -49.250 -10.126 1.00 56.63 C +ATOM 431 C ILE A 114 17.208 -49.129 -11.434 1.00 56.95 C +ATOM 432 O ILE A 114 15.979 -49.121 -11.440 1.00 58.46 O +ATOM 433 N PRO A 115 17.923 -49.039 -12.566 1.00 56.01 N +ATOM 434 CA PRO A 115 17.207 -48.924 -13.841 1.00 54.10 C +ATOM 435 C PRO A 115 16.302 -50.138 -14.100 1.00 53.34 C +ATOM 436 O PRO A 115 16.722 -51.284 -13.927 1.00 52.43 O +ATOM 437 N MET A 116 15.060 -49.880 -14.503 1.00 52.39 N +ATOM 438 CA MET A 116 14.110 -50.951 -14.781 1.00 51.04 C +ATOM 439 C MET A 116 13.277 -50.680 -16.030 1.00 51.70 C +ATOM 440 O MET A 116 13.143 -49.539 -16.477 1.00 51.86 O +ATOM 441 N SER A 117 12.710 -51.736 -16.597 1.00 51.69 N +ATOM 442 CA SER A 117 11.879 -51.563 -17.772 1.00 52.45 C +ATOM 443 C SER A 117 10.440 -51.945 -17.461 1.00 52.39 C +ATOM 444 O SER A 117 9.698 -52.350 -18.352 1.00 51.97 O +ATOM 445 N THR A 118 10.043 -51.825 -16.198 1.00 51.36 N +ATOM 446 CA THR A 118 8.679 -52.162 -15.825 1.00 52.61 C +ATOM 447 C THR A 118 7.700 -51.200 -16.488 1.00 52.16 C +ATOM 448 O THR A 118 8.087 -50.127 -16.952 1.00 51.56 O +ATOM 449 N TYR A 119 6.430 -51.586 -16.523 1.00 50.58 N +ATOM 450 CA TYR A 119 5.416 -50.776 -17.167 1.00 49.40 C +ATOM 451 C TYR A 119 5.404 -49.321 -16.725 1.00 48.70 C +ATOM 452 O TYR A 119 5.236 -49.015 -15.548 1.00 49.04 O +ATOM 453 N GLY A 120 5.588 -48.433 -17.699 1.00 49.59 N +ATOM 454 CA GLY A 120 5.582 -47.009 -17.445 1.00 48.14 C +ATOM 455 C GLY A 120 6.939 -46.471 -17.084 1.00 48.21 C +ATOM 456 O GLY A 120 7.067 -45.292 -16.760 1.00 48.15 O +ATOM 457 N TRP A 121 7.958 -47.318 -17.155 1.00 48.40 N +ATOM 458 CA TRP A 121 9.297 -46.890 -16.795 1.00 51.49 C +ATOM 459 C TRP A 121 9.746 -45.625 -17.530 1.00 52.53 C +ATOM 460 O TRP A 121 10.555 -44.846 -17.014 1.00 51.99 O +ATOM 461 N ASN A 122 9.220 -45.430 -18.733 1.00 53.62 N +ATOM 462 CA ASN A 122 9.542 -44.260 -19.540 1.00 54.64 C +ATOM 463 C ASN A 122 8.996 -42.962 -18.937 1.00 54.82 C +ATOM 464 O ASN A 122 9.511 -41.880 -19.214 1.00 55.22 O +ATOM 465 N LEU A 123 7.967 -43.059 -18.103 1.00 54.52 N +ATOM 466 CA LEU A 123 7.404 -41.860 -17.485 1.00 53.81 C +ATOM 467 C LEU A 123 8.133 -41.570 -16.177 1.00 53.03 C +ATOM 468 O LEU A 123 7.898 -40.545 -15.525 1.00 52.93 O +ATOM 469 N VAL A 124 9.039 -42.471 -15.816 1.00 52.92 N +ATOM 470 CA VAL A 124 9.783 -42.371 -14.565 1.00 53.49 C +ATOM 471 C VAL A 124 11.246 -41.942 -14.672 1.00 54.11 C +ATOM 472 O VAL A 124 12.037 -42.554 -15.390 1.00 54.51 O +ATOM 473 N ARG A 125 11.592 -40.888 -13.939 1.00 54.88 N +ATOM 474 CA ARG A 125 12.956 -40.380 -13.898 1.00 56.65 C +ATOM 475 C ARG A 125 13.428 -40.352 -12.449 1.00 56.73 C +ATOM 476 O ARG A 125 12.821 -39.700 -11.592 1.00 56.12 O +ATOM 477 N LEU A 126 14.510 -41.070 -12.175 1.00 56.59 N +ATOM 478 CA LEU A 126 15.059 -41.135 -10.823 1.00 57.06 C +ATOM 479 C LEU A 126 16.489 -40.608 -10.811 1.00 58.66 C +ATOM 480 O LEU A 126 17.319 -41.014 -11.626 1.00 58.22 O +ATOM 481 N GLN A 127 16.781 -39.710 -9.880 1.00 59.57 N +ATOM 482 CA GLN A 127 18.127 -39.186 -9.771 1.00 61.29 C +ATOM 483 C GLN A 127 18.612 -39.213 -8.334 1.00 60.83 C +ATOM 484 O GLN A 127 17.893 -38.803 -7.416 1.00 59.67 O +ATOM 485 N SER A 128 19.830 -39.722 -8.144 1.00 60.92 N +ATOM 486 CA SER A 128 20.426 -39.776 -6.813 1.00 62.72 C +ATOM 487 C SER A 128 21.408 -38.618 -6.672 1.00 62.07 C +ATOM 488 O SER A 128 21.626 -37.856 -7.618 1.00 61.52 O +ATOM 489 N GLY A 129 21.997 -38.491 -5.488 1.00 61.59 N +ATOM 490 CA GLY A 129 22.935 -37.411 -5.240 1.00 59.73 C +ATOM 491 C GLY A 129 22.164 -36.142 -4.955 1.00 59.15 C +ATOM 492 O GLY A 129 22.658 -35.035 -5.157 1.00 58.80 O +ATOM 493 N VAL A 130 20.939 -36.315 -4.475 1.00 57.90 N +ATOM 494 CA VAL A 130 20.073 -35.196 -4.167 1.00 56.73 C +ATOM 495 C VAL A 130 19.689 -35.257 -2.709 1.00 56.74 C +ATOM 496 O VAL A 130 19.338 -36.321 -2.214 1.00 58.00 O +ATOM 497 N ASP A 131 19.761 -34.128 -2.014 1.00 55.89 N +ATOM 498 CA ASP A 131 19.356 -34.083 -0.615 1.00 55.18 C +ATOM 499 C ASP A 131 18.098 -33.237 -0.581 1.00 54.38 C +ATOM 500 O ASP A 131 18.161 -32.016 -0.463 1.00 53.64 O +ATOM 501 N VAL A 132 16.957 -33.902 -0.683 1.00 54.10 N +ATOM 502 CA VAL A 132 15.656 -33.242 -0.706 1.00 53.77 C +ATOM 503 C VAL A 132 15.458 -32.077 0.262 1.00 54.07 C +ATOM 504 O VAL A 132 14.728 -31.134 -0.040 1.00 53.90 O +ATOM 505 N PHE A 133 16.108 -32.126 1.414 1.00 53.68 N +ATOM 506 CA PHE A 133 15.933 -31.066 2.391 1.00 54.82 C +ATOM 507 C PHE A 133 16.410 -29.683 1.957 1.00 56.71 C +ATOM 508 O PHE A 133 15.956 -28.673 2.500 1.00 57.58 O +ATOM 509 N PHE A 134 17.314 -29.623 0.982 1.00 58.32 N +ATOM 510 CA PHE A 134 17.836 -28.334 0.534 1.00 57.32 C +ATOM 511 C PHE A 134 17.685 -28.013 -0.948 1.00 57.82 C +ATOM 512 O PHE A 134 18.576 -27.442 -1.568 1.00 59.23 O +ATOM 513 N ILE A 135 16.555 -28.395 -1.520 1.00 57.75 N +ATOM 514 CA ILE A 135 16.284 -28.082 -2.909 1.00 57.34 C +ATOM 515 C ILE A 135 14.968 -27.325 -2.846 1.00 57.98 C +ATOM 516 O ILE A 135 14.242 -27.417 -1.854 1.00 57.80 O +ATOM 517 N PRO A 136 14.663 -26.523 -3.872 1.00 58.24 N +ATOM 518 CA PRO A 136 13.404 -25.782 -3.842 1.00 57.92 C +ATOM 519 C PRO A 136 12.270 -26.715 -4.241 1.00 58.31 C +ATOM 520 O PRO A 136 12.463 -27.635 -5.046 1.00 58.60 O +ATOM 521 N PRO A 137 11.080 -26.508 -3.667 1.00 59.36 N +ATOM 522 CA PRO A 137 9.909 -27.336 -3.968 1.00 60.56 C +ATOM 523 C PRO A 137 9.389 -27.117 -5.384 1.00 61.46 C +ATOM 524 O PRO A 137 9.242 -25.983 -5.827 1.00 62.82 O +ATOM 525 N GLU A 138 9.197 -28.191 -6.091 1.00 61.74 N +ATOM 526 CA GLU A 138 8.569 -28.193 -7.414 1.00 62.37 C +ATOM 527 C GLU A 138 7.075 -28.431 -7.263 1.00 63.16 C +ATOM 528 O GLU A 138 6.626 -29.104 -6.345 1.00 64.35 O +ATOM 529 N ARG A 139 6.336 -27.875 -8.166 1.00 20.00 N +ATOM 530 CA ARG A 139 4.881 -28.014 -8.181 1.00 20.00 C +ATOM 531 C ARG A 139 4.553 -29.482 -8.487 1.00 20.00 C +ATOM 532 O ARG A 139 5.152 -30.109 -9.351 1.00 20.00 O +ATOM 533 N CYS A 140 3.603 -30.062 -7.786 1.00 59.82 N +ATOM 534 CA CYS A 140 3.267 -31.478 -8.044 1.00 58.59 C +ATOM 535 C CYS A 140 1.864 -31.821 -7.546 1.00 57.51 C +ATOM 536 O CYS A 140 1.340 -31.200 -6.621 1.00 56.66 O +ATOM 537 N ASP A 141 1.251 -32.774 -8.273 1.00 57.05 N +ATOM 538 CA ASP A 141 -0.120 -33.176 -7.971 1.00 57.14 C +ATOM 539 C ASP A 141 -0.213 -34.208 -6.862 1.00 56.83 C +ATOM 540 O ASP A 141 -1.202 -34.255 -6.130 1.00 56.05 O +ATOM 541 N THR A 142 0.798 -35.061 -6.760 1.00 55.16 N +ATOM 542 CA THR A 142 0.809 -36.046 -5.698 1.00 54.89 C +ATOM 543 C THR A 142 2.224 -36.033 -5.158 1.00 52.63 C +ATOM 544 O THR A 142 3.186 -36.002 -5.925 1.00 51.27 O +ATOM 545 N LEU A 143 2.343 -36.003 -3.835 1.00 50.94 N +ATOM 546 CA LEU A 143 3.638 -35.982 -3.187 1.00 48.91 C +ATOM 547 C LEU A 143 3.800 -37.198 -2.294 1.00 48.07 C +ATOM 548 O LEU A 143 3.014 -37.427 -1.383 1.00 48.23 O +ATOM 549 N LEU A 144 4.836 -37.975 -2.567 1.00 48.14 N +ATOM 550 CA LEU A 144 5.137 -39.175 -1.800 1.00 47.26 C +ATOM 551 C LEU A 144 6.465 -38.950 -1.105 1.00 48.71 C +ATOM 552 O LEU A 144 7.373 -38.325 -1.667 1.00 49.28 O +ATOM 553 N CYS A 145 6.578 -39.454 0.117 1.00 48.02 N +ATOM 554 CA CYS A 145 7.812 -39.327 0.870 1.00 48.43 C +ATOM 555 C CYS A 145 7.921 -40.514 1.820 1.00 48.09 C +ATOM 556 O CYS A 145 7.050 -40.732 2.656 1.00 48.09 O +ATOM 557 N ASP A 146 8.999 -41.273 1.680 1.00 47.56 N +ATOM 558 CA ASP A 146 9.230 -42.451 2.497 1.00 48.65 C +ATOM 559 C ASP A 146 10.536 -42.305 3.294 1.00 50.25 C +ATOM 560 O ASP A 146 11.230 -43.288 3.552 1.00 48.83 O +ATOM 561 N ILE A 147 10.865 -41.075 3.680 1.00 53.00 N +ATOM 562 CA ILE A 147 12.101 -40.807 4.419 1.00 55.06 C +ATOM 563 C ILE A 147 11.947 -40.895 5.933 1.00 55.42 C +ATOM 564 O ILE A 147 10.941 -40.455 6.486 1.00 55.50 O +ATOM 565 N GLY A 148 12.961 -41.453 6.590 1.00 56.18 N +ATOM 566 CA GLY A 148 12.929 -41.585 8.036 1.00 58.08 C +ATOM 567 C GLY A 148 13.811 -42.697 8.579 1.00 58.68 C +ATOM 568 O GLY A 148 13.432 -43.864 8.559 1.00 58.87 O +ATOM 569 N GLU A 149 14.990 -42.329 9.071 1.00 59.93 N +ATOM 570 CA GLU A 149 15.941 -43.289 9.625 1.00 61.41 C +ATOM 571 C GLU A 149 15.619 -43.569 11.104 1.00 59.55 C +ATOM 572 O GLU A 149 15.521 -42.644 11.910 1.00 58.51 O +ATOM 573 N SER A 150 15.460 -44.838 11.470 1.00 57.90 N +ATOM 574 CA SER A 150 15.119 -45.162 12.855 1.00 56.92 C +ATOM 575 C SER A 150 16.315 -45.156 13.806 1.00 56.99 C +ATOM 576 O SER A 150 17.426 -45.534 13.428 1.00 56.71 O +ATOM 577 N SER A 151 16.062 -44.728 15.045 1.00 56.62 N +ATOM 578 CA SER A 151 17.087 -44.650 16.086 1.00 56.55 C +ATOM 579 C SER A 151 16.601 -45.211 17.414 1.00 55.15 C +ATOM 580 O SER A 151 15.440 -45.041 17.792 1.00 54.64 O +ATOM 581 N PRO A 152 17.496 -45.890 18.142 1.00 54.33 N +ATOM 582 CA PRO A 152 17.117 -46.455 19.439 1.00 52.94 C +ATOM 583 C PRO A 152 16.629 -45.341 20.363 1.00 52.80 C +ATOM 584 O PRO A 152 15.875 -45.587 21.300 1.00 52.39 O +ATOM 585 N ASN A 153 17.057 -44.114 20.079 1.00 52.27 N +ATOM 586 CA ASN A 153 16.682 -42.951 20.876 1.00 52.98 C +ATOM 587 C ASN A 153 15.470 -42.241 20.263 1.00 52.42 C +ATOM 588 O ASN A 153 15.574 -41.591 19.226 1.00 53.25 O +ATOM 589 N PRO A 154 14.307 -42.341 20.914 1.00 51.16 N +ATOM 590 CA PRO A 154 13.077 -41.715 20.428 1.00 51.25 C +ATOM 591 C PRO A 154 13.090 -40.198 20.244 1.00 51.93 C +ATOM 592 O PRO A 154 12.248 -39.658 19.524 1.00 53.41 O +ATOM 593 N THR A 155 14.023 -39.499 20.878 1.00 52.81 N +ATOM 594 CA THR A 155 14.077 -38.046 20.697 1.00 54.31 C +ATOM 595 C THR A 155 14.805 -37.755 19.384 1.00 53.70 C +ATOM 596 O THR A 155 14.501 -36.791 18.682 1.00 52.31 O +ATOM 597 N VAL A 156 15.763 -38.608 19.049 1.00 54.31 N +ATOM 598 CA VAL A 156 16.482 -38.468 17.794 1.00 54.87 C +ATOM 599 C VAL A 156 15.463 -38.658 16.661 1.00 56.10 C +ATOM 600 O VAL A 156 15.437 -37.895 15.693 1.00 56.86 O +ATOM 601 N GLU A 157 14.609 -39.671 16.785 1.00 55.95 N +ATOM 602 CA GLU A 157 13.611 -39.919 15.752 1.00 56.00 C +ATOM 603 C GLU A 157 12.630 -38.763 15.628 1.00 57.04 C +ATOM 604 O GLU A 157 12.279 -38.354 14.520 1.00 58.93 O +ATOM 605 N ALA A 158 12.181 -38.242 16.765 1.00 57.74 N +ATOM 606 CA ALA A 158 11.246 -37.121 16.775 1.00 58.05 C +ATOM 607 C ALA A 158 11.769 -35.953 15.925 1.00 59.26 C +ATOM 608 O ALA A 158 11.001 -35.265 15.243 1.00 59.05 O +ATOM 609 N GLY A 159 13.084 -35.740 15.972 1.00 60.18 N +ATOM 610 CA GLY A 159 13.694 -34.667 15.211 1.00 59.66 C +ATOM 611 C GLY A 159 13.594 -34.997 13.746 1.00 59.95 C +ATOM 612 O GLY A 159 13.103 -34.195 12.951 1.00 61.03 O +ATOM 613 N ARG A 160 14.053 -36.193 13.393 1.00 60.81 N +ATOM 614 CA ARG A 160 14.007 -36.664 12.013 1.00 60.19 C +ATOM 615 C ARG A 160 12.582 -36.587 11.452 1.00 60.11 C +ATOM 616 O ARG A 160 12.378 -36.150 10.316 1.00 60.12 O +ATOM 617 N THR A 161 11.596 -36.996 12.247 1.00 58.97 N +ATOM 618 CA THR A 161 10.210 -36.954 11.795 1.00 58.57 C +ATOM 619 C THR A 161 9.783 -35.529 11.444 1.00 59.05 C +ATOM 620 O THR A 161 9.232 -35.286 10.372 1.00 58.48 O +ATOM 621 N LEU A 162 10.044 -34.585 12.344 1.00 60.48 N +ATOM 622 CA LEU A 162 9.680 -33.188 12.104 1.00 60.73 C +ATOM 623 C LEU A 162 10.360 -32.645 10.847 1.00 60.80 C +ATOM 624 O LEU A 162 9.721 -31.985 10.030 1.00 61.32 O +ATOM 625 N ARG A 163 11.651 -32.918 10.686 1.00 60.45 N +ATOM 626 CA ARG A 163 12.343 -32.441 9.494 1.00 62.34 C +ATOM 627 C ARG A 163 11.540 -32.822 8.247 1.00 62.72 C +ATOM 628 O ARG A 163 11.382 -32.021 7.317 1.00 63.30 O +ATOM 629 N VAL A 164 11.029 -34.049 8.249 1.00 61.91 N +ATOM 630 CA VAL A 164 10.244 -34.573 7.140 1.00 60.69 C +ATOM 631 C VAL A 164 8.887 -33.888 7.000 1.00 60.35 C +ATOM 632 O VAL A 164 8.448 -33.582 5.883 1.00 60.41 O +ATOM 633 N LEU A 165 8.218 -33.656 8.123 1.00 59.85 N +ATOM 634 CA LEU A 165 6.911 -33.008 8.088 1.00 60.54 C +ATOM 635 C LEU A 165 7.042 -31.591 7.541 1.00 61.91 C +ATOM 636 O LEU A 165 6.238 -31.153 6.705 1.00 61.37 O +ATOM 637 N ASN A 166 8.064 -30.875 8.003 1.00 62.65 N +ATOM 638 CA ASN A 166 8.275 -29.515 7.534 1.00 62.92 C +ATOM 639 C ASN A 166 8.619 -29.569 6.066 1.00 62.29 C +ATOM 640 O ASN A 166 8.161 -28.741 5.281 1.00 63.79 O +ATOM 641 N LEU A 167 9.414 -30.563 5.694 1.00 61.18 N +ATOM 642 CA LEU A 167 9.806 -30.742 4.304 1.00 60.09 C +ATOM 643 C LEU A 167 8.545 -30.809 3.439 1.00 59.92 C +ATOM 644 O LEU A 167 8.336 -29.987 2.547 1.00 59.19 O +ATOM 645 N VAL A 168 7.691 -31.782 3.729 1.00 60.79 N +ATOM 646 CA VAL A 168 6.481 -31.970 2.941 1.00 61.88 C +ATOM 647 C VAL A 168 5.517 -30.789 2.970 1.00 62.74 C +ATOM 648 O VAL A 168 4.877 -30.484 1.962 1.00 61.86 O +ATOM 649 N GLU A 169 5.408 -30.116 4.108 1.00 63.65 N +ATOM 650 CA GLU A 169 4.497 -28.985 4.177 1.00 65.97 C +ATOM 651 C GLU A 169 4.871 -27.988 3.081 1.00 66.88 C +ATOM 652 O GLU A 169 4.010 -27.305 2.512 1.00 67.35 O +ATOM 653 N ASN A 170 6.166 -27.927 2.785 1.00 66.48 N +ATOM 654 CA ASN A 170 6.703 -27.024 1.777 1.00 65.36 C +ATOM 655 C ASN A 170 6.382 -27.443 0.349 1.00 64.76 C +ATOM 656 O ASN A 170 6.524 -26.643 -0.582 1.00 64.81 O +ATOM 657 N TRP A 171 5.967 -28.697 0.173 1.00 62.62 N +ATOM 658 CA TRP A 171 5.643 -29.207 -1.155 1.00 59.90 C +ATOM 659 C TRP A 171 4.145 -29.421 -1.365 1.00 61.80 C +ATOM 660 O TRP A 171 3.702 -29.687 -2.486 1.00 63.43 O +ATOM 661 N LEU A 172 3.362 -29.302 -0.298 1.00 63.33 N +ATOM 662 CA LEU A 172 1.917 -29.509 -0.401 1.00 64.15 C +ATOM 663 C LEU A 172 1.157 -28.247 -0.783 1.00 65.75 C +ATOM 664 O LEU A 172 1.386 -27.176 -0.214 1.00 65.82 O +ATOM 665 N SER A 173 0.237 -28.374 -1.734 1.00 66.71 N +ATOM 666 CA SER A 173 -0.547 -27.221 -2.141 1.00 69.08 C +ATOM 667 C SER A 173 -2.053 -27.468 -2.081 1.00 70.05 C +ATOM 668 O SER A 173 -2.581 -27.902 -1.057 1.00 70.18 O +ATOM 669 N ASN A 174 -2.732 -27.171 -3.186 1.00 72.59 N +ATOM 670 CA ASN A 174 -4.182 -27.322 -3.309 1.00 73.46 C +ATOM 671 C ASN A 174 -4.747 -28.604 -2.713 1.00 72.58 C +ATOM 672 O ASN A 174 -4.897 -28.746 -1.496 1.00 71.89 O +ATOM 673 N ASN A 175 -5.087 -29.529 -3.597 1.00 70.89 N +ATOM 674 CA ASN A 175 -5.647 -30.799 -3.184 1.00 70.25 C +ATOM 675 C ASN A 175 -4.626 -31.839 -3.584 1.00 67.63 C +ATOM 676 O ASN A 175 -4.950 -32.861 -4.198 1.00 68.34 O +ATOM 677 N THR A 176 -3.378 -31.546 -3.237 1.00 63.50 N +ATOM 678 CA THR A 176 -2.269 -32.429 -3.536 1.00 60.14 C +ATOM 679 C THR A 176 -2.503 -33.788 -2.896 1.00 58.49 C +ATOM 680 O THR A 176 -2.897 -33.873 -1.731 1.00 58.98 O +ATOM 681 N GLN A 177 -2.275 -34.850 -3.660 1.00 56.85 N +ATOM 682 CA GLN A 177 -2.423 -36.203 -3.143 1.00 54.90 C +ATOM 683 C GLN A 177 -1.123 -36.506 -2.430 1.00 55.21 C +ATOM 684 O GLN A 177 -0.052 -36.122 -2.900 1.00 54.99 O +ATOM 685 N PHE A 178 -1.189 -37.182 -1.293 1.00 54.83 N +ATOM 686 CA PHE A 178 0.048 -37.469 -0.592 1.00 54.60 C +ATOM 687 C PHE A 178 0.065 -38.701 0.276 1.00 53.15 C +ATOM 688 O PHE A 178 -0.964 -39.168 0.767 1.00 53.78 O +ATOM 689 N CYS A 179 1.278 -39.201 0.466 1.00 50.48 N +ATOM 690 CA CYS A 179 1.544 -40.358 1.291 1.00 48.82 C +ATOM 691 C CYS A 179 2.919 -40.103 1.888 1.00 47.62 C +ATOM 692 O CYS A 179 3.924 -40.149 1.188 1.00 48.80 O +ATOM 693 N VAL A 180 2.965 -39.829 3.181 1.00 46.55 N +ATOM 694 CA VAL A 180 4.232 -39.540 3.816 1.00 45.52 C +ATOM 695 C VAL A 180 4.483 -40.341 5.071 1.00 45.51 C +ATOM 696 O VAL A 180 3.663 -40.380 5.988 1.00 46.19 O +ATOM 697 N LYS A 181 5.640 -40.978 5.109 1.00 45.20 N +ATOM 698 CA LYS A 181 6.018 -41.783 6.247 1.00 45.37 C +ATOM 699 C LYS A 181 6.230 -40.894 7.453 1.00 47.08 C +ATOM 700 O LYS A 181 6.822 -39.814 7.343 1.00 47.56 O +ATOM 701 N VAL A 182 5.730 -41.345 8.599 1.00 46.70 N +ATOM 702 CA VAL A 182 5.893 -40.626 9.850 1.00 46.26 C +ATOM 703 C VAL A 182 6.538 -41.656 10.764 1.00 47.18 C +ATOM 704 O VAL A 182 5.864 -42.429 11.450 1.00 47.63 O +ATOM 705 N LEU A 183 7.865 -41.661 10.720 1.00 47.37 N +ATOM 706 CA LEU A 183 8.715 -42.571 11.477 1.00 47.74 C +ATOM 707 C LEU A 183 8.308 -42.791 12.931 1.00 47.80 C +ATOM 708 O LEU A 183 8.069 -43.921 13.359 1.00 46.73 O +ATOM 709 N ASN A 184 8.259 -41.697 13.687 1.00 49.58 N +ATOM 710 CA ASN A 184 7.884 -41.724 15.100 1.00 48.95 C +ATOM 711 C ASN A 184 6.715 -40.755 15.272 1.00 49.86 C +ATOM 712 O ASN A 184 6.910 -39.560 15.480 1.00 49.22 O +ATOM 713 N PRO A 185 5.480 -41.266 15.175 1.00 51.51 N +ATOM 714 CA PRO A 185 4.255 -40.466 15.307 1.00 52.20 C +ATOM 715 C PRO A 185 3.756 -40.287 16.737 1.00 52.71 C +ATOM 716 O PRO A 185 2.826 -39.513 16.979 1.00 52.01 O +ATOM 717 N TYR A 186 4.456 -40.995 17.683 1.00 53.37 N +ATOM 718 CA TYR A 186 3.935 -40.946 19.049 1.00 52.74 C +ATOM 719 C TYR A 186 4.654 -39.876 19.905 1.00 53.77 C +ATOM 720 O TYR A 186 4.139 -39.444 20.938 1.00 54.39 O +ATOM 721 N MET A 187 5.844 -39.437 19.490 1.00 54.49 N +ATOM 722 CA MET A 187 6.569 -38.390 20.263 1.00 55.26 C +ATOM 723 C MET A 187 5.769 -37.083 20.206 1.00 57.44 C +ATOM 724 O MET A 187 5.314 -36.653 19.152 1.00 60.73 O +ATOM 725 N PRO A 188 5.640 -36.417 21.312 1.00 20.00 N +ATOM 726 CA PRO A 188 4.794 -35.256 21.447 1.00 20.00 C +ATOM 727 C PRO A 188 5.288 -34.163 20.570 1.00 20.00 C +ATOM 728 O PRO A 188 4.699 -33.277 20.055 1.00 20.00 O +ATOM 729 N SER A 189 6.344 -33.956 20.232 1.00 59.52 N +ATOM 730 CA SER A 189 6.391 -32.829 19.306 1.00 59.92 C +ATOM 731 C SER A 189 5.742 -33.259 17.928 1.00 60.47 C +ATOM 732 O SER A 189 5.019 -32.495 17.256 1.00 61.54 O +ATOM 733 N VAL A 190 6.005 -34.494 17.515 1.00 60.02 N +ATOM 734 CA VAL A 190 5.479 -35.001 16.233 1.00 59.11 C +ATOM 735 C VAL A 190 3.955 -35.014 16.250 1.00 59.43 C +ATOM 736 O VAL A 190 3.310 -34.634 15.261 1.00 58.16 O +ATOM 737 N ILE A 191 3.367 -35.387 17.372 1.00 59.64 N +ATOM 738 CA ILE A 191 1.916 -35.379 17.465 1.00 62.24 C +ATOM 739 C ILE A 191 1.406 -33.964 17.273 1.00 62.68 C +ATOM 740 O ILE A 191 0.462 -33.731 16.520 1.00 61.64 O +ATOM 741 N GLU A 192 2.049 -33.021 17.958 1.00 64.58 N +ATOM 742 CA GLU A 192 1.662 -31.625 17.869 1.00 65.79 C +ATOM 743 C GLU A 192 1.688 -31.132 16.432 1.00 64.69 C +ATOM 744 O GLU A 192 0.706 -30.554 15.954 1.00 65.15 O +ATOM 745 N LYS A 193 2.801 -31.365 15.741 1.00 64.10 N +ATOM 746 CA LYS A 193 2.929 -30.921 14.354 1.00 63.70 C +ATOM 747 C LYS A 193 1.900 -31.567 13.441 1.00 62.82 C +ATOM 748 O LYS A 193 1.306 -30.895 12.588 1.00 62.76 O +ATOM 749 N MET A 194 1.701 -32.871 13.621 1.00 60.80 N +ATOM 750 CA MET A 194 0.738 -33.616 12.824 1.00 59.34 C +ATOM 751 C MET A 194 -0.636 -33.002 12.935 1.00 58.94 C +ATOM 752 O MET A 194 -1.365 -32.887 11.949 1.00 58.90 O +ATOM 753 N GLU A 195 -0.988 -32.617 14.151 1.00 60.01 N +ATOM 754 CA GLU A 195 -2.287 -32.028 14.409 1.00 62.87 C +ATOM 755 C GLU A 195 -2.467 -30.761 13.599 1.00 63.27 C +ATOM 756 O GLU A 195 -3.538 -30.516 13.033 1.00 62.98 O +ATOM 757 N ALA A 196 -1.408 -29.962 13.532 1.00 63.33 N +ATOM 758 CA ALA A 196 -1.445 -28.735 12.754 1.00 63.12 C +ATOM 759 C ALA A 196 -1.703 -29.106 11.289 1.00 63.80 C +ATOM 760 O ALA A 196 -2.683 -28.661 10.674 1.00 64.48 O +ATOM 761 N LEU A 197 -0.811 -29.935 10.747 1.00 63.55 N +ATOM 762 CA LEU A 197 -0.889 -30.390 9.362 1.00 61.91 C +ATOM 763 C LEU A 197 -2.240 -30.957 8.983 1.00 61.15 C +ATOM 764 O LEU A 197 -2.794 -30.597 7.956 1.00 59.90 O +ATOM 765 N GLN A 198 -2.757 -31.861 9.806 1.00 63.18 N +ATOM 766 CA GLN A 198 -4.048 -32.487 9.537 1.00 65.92 C +ATOM 767 C GLN A 198 -5.098 -31.393 9.423 1.00 67.66 C +ATOM 768 O GLN A 198 -5.972 -31.422 8.544 1.00 67.48 O +ATOM 769 N ARG A 199 -4.991 -30.424 10.328 1.00 69.19 N +ATOM 770 CA ARG A 199 -5.907 -29.292 10.375 1.00 69.92 C +ATOM 771 C ARG A 199 -5.783 -28.505 9.076 1.00 69.53 C +ATOM 772 O ARG A 199 -6.780 -28.076 8.499 1.00 69.08 O +ATOM 773 N LYS A 200 -4.548 -28.355 8.610 1.00 69.80 N +ATOM 774 CA LYS A 200 -4.255 -27.612 7.391 1.00 69.94 C +ATOM 775 C LYS A 200 -4.460 -28.347 6.057 1.00 69.20 C +ATOM 776 O LYS A 200 -4.891 -27.732 5.082 1.00 69.05 O +ATOM 777 N HIS A 201 -4.149 -29.646 6.001 1.00 68.63 N +ATOM 778 CA HIS A 201 -4.296 -30.408 4.755 1.00 66.00 C +ATOM 779 C HIS A 201 -5.142 -31.669 4.832 1.00 65.66 C +ATOM 780 O HIS A 201 -5.225 -32.419 3.855 1.00 65.57 O +ATOM 781 N GLY A 202 -5.766 -31.909 5.981 1.00 64.66 N +ATOM 782 CA GLY A 202 -6.596 -33.092 6.129 1.00 63.28 C +ATOM 783 C GLY A 202 -5.819 -34.397 6.154 1.00 62.97 C +ATOM 784 O GLY A 202 -4.628 -34.423 6.464 1.00 62.19 O +ATOM 785 N GLY A 203 -6.499 -35.487 5.815 1.00 62.54 N +ATOM 786 CA GLY A 203 -5.854 -36.785 5.817 1.00 60.95 C +ATOM 787 C GLY A 203 -5.774 -37.363 7.220 1.00 60.54 C +ATOM 788 O GLY A 203 -6.275 -36.769 8.186 1.00 59.51 O +ATOM 789 N ALA A 204 -5.155 -38.533 7.333 1.00 59.31 N +ATOM 790 CA ALA A 204 -4.997 -39.187 8.626 1.00 57.49 C +ATOM 791 C ALA A 204 -3.773 -40.097 8.630 1.00 56.19 C +ATOM 792 O ALA A 204 -3.157 -40.346 7.589 1.00 55.15 O +ATOM 793 N LEU A 205 -3.414 -40.577 9.814 1.00 54.44 N +ATOM 794 CA LEU A 205 -2.286 -41.481 9.946 1.00 52.00 C +ATOM 795 C LEU A 205 -2.834 -42.899 9.862 1.00 51.48 C +ATOM 796 O LEU A 205 -3.839 -43.228 10.508 1.00 51.69 O +ATOM 797 N VAL A 206 -2.191 -43.735 9.055 1.00 48.05 N +ATOM 798 CA VAL A 206 -2.624 -45.117 8.908 1.00 44.92 C +ATOM 799 C VAL A 206 -1.459 -46.086 9.055 1.00 44.12 C +ATOM 800 O VAL A 206 -0.347 -45.814 8.607 1.00 43.97 O +ATOM 801 N ARG A 207 -1.715 -47.211 9.709 1.00 43.80 N +ATOM 802 CA ARG A 207 -0.683 -48.232 9.902 1.00 43.24 C +ATOM 803 C ARG A 207 -0.766 -49.217 8.733 1.00 40.81 C +ATOM 804 O ARG A 207 -1.850 -49.671 8.384 1.00 41.02 O +ATOM 805 N ASN A 208 0.369 -49.521 8.111 1.00 41.09 N +ATOM 806 CA ASN A 208 0.401 -50.461 6.988 1.00 41.35 C +ATOM 807 C ASN A 208 0.775 -51.830 7.554 1.00 38.60 C +ATOM 808 O ASN A 208 1.827 -51.981 8.168 1.00 37.92 O +ATOM 809 N PRO A 209 -0.087 -52.842 7.366 1.00 36.80 N +ATOM 810 CA PRO A 209 0.173 -54.195 7.874 1.00 38.84 C +ATOM 811 C PRO A 209 1.528 -54.776 7.471 1.00 38.43 C +ATOM 812 O PRO A 209 2.039 -55.681 8.121 1.00 38.05 O +ATOM 813 N LEU A 210 2.117 -54.224 6.417 1.00 38.57 N +ATOM 814 CA LEU A 210 3.415 -54.674 5.950 1.00 39.31 C +ATOM 815 C LEU A 210 4.579 -54.067 6.745 1.00 40.37 C +ATOM 816 O LEU A 210 5.710 -54.537 6.630 1.00 40.71 O +ATOM 817 N SER A 211 4.319 -53.030 7.542 1.00 39.63 N +ATOM 818 CA SER A 211 5.384 -52.443 8.364 1.00 40.38 C +ATOM 819 C SER A 211 5.779 -53.507 9.393 1.00 40.18 C +ATOM 820 O SER A 211 4.971 -54.355 9.743 1.00 40.93 O +ATOM 821 N ARG A 212 7.010 -53.463 9.884 1.00 40.79 N +ATOM 822 CA ARG A 212 7.450 -54.433 10.875 1.00 41.91 C +ATOM 823 C ARG A 212 7.165 -53.927 12.281 1.00 43.59 C +ATOM 824 O ARG A 212 7.010 -52.724 12.500 1.00 44.78 O +ATOM 825 N ASN A 213 7.093 -54.848 13.237 1.00 43.89 N +ATOM 826 CA ASN A 213 6.808 -54.474 14.613 1.00 44.67 C +ATOM 827 C ASN A 213 7.933 -53.635 15.243 1.00 46.10 C +ATOM 828 O ASN A 213 7.718 -52.970 16.259 1.00 45.91 O +ATOM 829 N SER A 214 9.119 -53.650 14.636 1.00 46.70 N +ATOM 830 CA SER A 214 10.267 -52.905 15.159 1.00 46.79 C +ATOM 831 C SER A 214 10.214 -51.400 14.884 1.00 46.95 C +ATOM 832 O SER A 214 11.131 -50.657 15.236 1.00 46.16 O +ATOM 833 N THR A 215 9.137 -50.955 14.254 1.00 47.32 N +ATOM 834 CA THR A 215 8.963 -49.544 13.949 1.00 46.24 C +ATOM 835 C THR A 215 7.514 -49.191 14.222 1.00 46.46 C +ATOM 836 O THR A 215 6.618 -49.976 13.915 1.00 46.89 O +ATOM 837 N HIS A 216 7.298 -48.025 14.822 1.00 46.17 N +ATOM 838 CA HIS A 216 5.961 -47.547 15.137 1.00 45.59 C +ATOM 839 C HIS A 216 5.562 -46.603 14.007 1.00 45.85 C +ATOM 840 O HIS A 216 4.719 -45.718 14.174 1.00 46.09 O +ATOM 841 N GLU A 217 6.179 -46.802 12.849 1.00 44.12 N +ATOM 842 CA GLU A 217 5.920 -45.962 11.686 1.00 44.52 C +ATOM 843 C GLU A 217 4.479 -45.996 11.206 1.00 44.06 C +ATOM 844 O GLU A 217 3.861 -47.060 11.131 1.00 43.80 O +ATOM 845 N MET A 218 3.958 -44.820 10.871 1.00 44.12 N +ATOM 846 CA MET A 218 2.604 -44.670 10.332 1.00 43.49 C +ATOM 847 C MET A 218 2.712 -43.708 9.158 1.00 43.79 C +ATOM 848 O MET A 218 3.645 -42.907 9.091 1.00 45.54 O +ATOM 849 N TYR A 219 1.777 -43.781 8.224 1.00 43.17 N +ATOM 850 CA TYR A 219 1.836 -42.900 7.069 1.00 43.09 C +ATOM 851 C TYR A 219 0.687 -41.932 6.984 1.00 44.48 C +ATOM 852 O TYR A 219 -0.482 -42.297 7.117 1.00 44.90 O +ATOM 853 N TRP A 220 1.037 -40.678 6.755 1.00 45.80 N +ATOM 854 CA TRP A 220 0.038 -39.653 6.610 1.00 46.60 C +ATOM 855 C TRP A 220 -0.396 -39.740 5.156 1.00 46.80 C +ATOM 856 O TRP A 220 0.377 -39.431 4.250 1.00 45.85 O +ATOM 857 N VAL A 221 -1.621 -40.218 4.950 1.00 47.41 N +ATOM 858 CA VAL A 221 -2.207 -40.357 3.623 1.00 48.21 C +ATOM 859 C VAL A 221 -3.322 -39.329 3.495 1.00 49.44 C +ATOM 860 O VAL A 221 -4.015 -39.029 4.470 1.00 50.37 O +ATOM 861 N SER A 222 -3.494 -38.797 2.292 1.00 49.93 N +ATOM 862 CA SER A 222 -4.477 -37.754 2.046 1.00 51.12 C +ATOM 863 C SER A 222 -5.970 -38.113 2.059 1.00 53.53 C +ATOM 864 O SER A 222 -6.795 -37.296 2.494 1.00 54.46 O +ATOM 865 N ASN A 223 -6.333 -39.310 1.603 1.00 53.14 N +ATOM 866 CA ASN A 223 -7.743 -39.681 1.575 1.00 53.21 C +ATOM 867 C ASN A 223 -8.219 -40.519 2.756 1.00 54.12 C +ATOM 868 O ASN A 223 -8.772 -41.600 2.576 1.00 54.56 O +ATOM 869 N ALA A 224 -8.023 -40.022 3.965 1.00 55.20 N +ATOM 870 CA ALA A 224 -8.467 -40.758 5.140 1.00 58.95 C +ATOM 871 C ALA A 224 -8.506 -39.815 6.325 1.00 60.28 C +ATOM 872 O ALA A 224 -7.747 -38.851 6.363 1.00 62.32 O +ATOM 873 N SER A 225 -9.389 -40.069 7.285 1.00 60.73 N +ATOM 874 CA SER A 225 -9.441 -39.205 8.455 1.00 61.10 C +ATOM 875 C SER A 225 -9.388 -40.014 9.743 1.00 60.91 C +ATOM 876 O SER A 225 -9.444 -41.244 9.726 1.00 60.05 O +ATOM 877 N GLY A 226 -9.261 -39.308 10.860 1.00 61.60 N +ATOM 878 CA GLY A 226 -9.192 -39.966 12.147 1.00 61.88 C +ATOM 879 C GLY A 226 -8.365 -39.159 13.126 1.00 63.10 C +ATOM 880 O GLY A 226 -7.265 -38.702 12.794 1.00 64.32 O +ATOM 881 N ASN A 227 -8.897 -38.968 14.330 1.00 62.85 N +ATOM 882 CA ASN A 227 -8.184 -38.228 15.356 1.00 63.42 C +ATOM 883 C ASN A 227 -6.775 -38.798 15.498 1.00 62.74 C +ATOM 884 O ASN A 227 -6.595 -39.977 15.808 1.00 62.67 O +ATOM 885 N ILE A 228 -5.785 -37.945 15.258 1.00 61.60 N +ATOM 886 CA ILE A 228 -4.376 -38.312 15.337 1.00 61.03 C +ATOM 887 C ILE A 228 -3.973 -39.104 16.572 1.00 60.26 C +ATOM 888 O ILE A 228 -3.503 -40.235 16.462 1.00 59.45 O +ATOM 889 N VAL A 229 -4.149 -38.494 17.739 1.00 61.11 N +ATOM 890 CA VAL A 229 -3.803 -39.114 19.018 1.00 61.66 C +ATOM 891 C VAL A 229 -4.378 -40.515 19.132 1.00 62.27 C +ATOM 892 O VAL A 229 -3.672 -41.480 19.449 1.00 62.34 O +ATOM 893 N SER A 230 -5.679 -40.608 18.888 1.00 62.76 N +ATOM 894 CA SER A 230 -6.387 -41.872 18.937 1.00 63.10 C +ATOM 895 C SER A 230 -5.686 -42.878 18.026 1.00 63.83 C +ATOM 896 O SER A 230 -5.454 -44.031 18.409 1.00 65.12 O +ATOM 897 N SER A 231 -5.341 -42.423 16.823 1.00 63.31 N +ATOM 898 CA SER A 231 -4.669 -43.256 15.827 1.00 61.77 C +ATOM 899 C SER A 231 -3.338 -43.836 16.294 1.00 60.50 C +ATOM 900 O SER A 231 -3.048 -45.014 16.061 1.00 60.52 O +ATOM 901 N VAL A 232 -2.527 -43.012 16.943 1.00 56.61 N +ATOM 902 CA VAL A 232 -1.224 -43.469 17.378 1.00 55.21 C +ATOM 903 C VAL A 232 -1.318 -44.433 18.552 1.00 55.78 C +ATOM 904 O VAL A 232 -0.597 -45.439 18.598 1.00 55.40 O +ATOM 905 N ASN A 233 -2.212 -44.142 19.491 1.00 56.65 N +ATOM 906 CA ASN A 233 -2.379 -45.018 20.639 1.00 57.94 C +ATOM 907 C ASN A 233 -2.794 -46.416 20.206 1.00 57.40 C +ATOM 908 O ASN A 233 -2.290 -47.402 20.741 1.00 55.67 O +ATOM 909 N MET A 234 -3.718 -46.491 19.251 1.00 56.04 N +ATOM 910 CA MET A 234 -4.172 -47.770 18.718 1.00 56.44 C +ATOM 911 C MET A 234 -2.974 -48.626 18.370 1.00 54.73 C +ATOM 912 O MET A 234 -2.863 -49.783 18.771 1.00 55.30 O +ATOM 913 N ILE A 235 -2.082 -48.042 17.590 1.00 53.09 N +ATOM 914 CA ILE A 235 -0.894 -48.741 17.162 1.00 51.08 C +ATOM 915 C ILE A 235 0.007 -49.045 18.339 1.00 50.68 C +ATOM 916 O ILE A 235 0.615 -50.114 18.400 1.00 50.10 O +ATOM 917 N SER A 236 0.093 -48.110 19.277 1.00 49.56 N +ATOM 918 CA SER A 236 0.922 -48.337 20.447 1.00 48.95 C +ATOM 919 C SER A 236 0.423 -49.553 21.207 1.00 48.85 C +ATOM 920 O SER A 236 1.209 -50.432 21.547 1.00 49.59 O +ATOM 921 N ARG A 237 -0.879 -49.613 21.468 1.00 51.03 N +ATOM 922 CA ARG A 237 -1.440 -50.753 22.186 1.00 50.88 C +ATOM 923 C ARG A 237 -1.188 -52.017 21.396 1.00 49.33 C +ATOM 924 O ARG A 237 -0.798 -53.046 21.963 1.00 49.96 O +ATOM 925 N MET A 238 -1.392 -51.939 20.086 1.00 45.04 N +ATOM 926 CA MET A 238 -1.182 -53.100 19.244 1.00 44.44 C +ATOM 927 C MET A 238 0.244 -53.626 19.318 1.00 44.55 C +ATOM 928 O MET A 238 0.468 -54.822 19.530 1.00 44.28 O +ATOM 929 N LEU A 239 1.213 -52.734 19.140 1.00 45.27 N +ATOM 930 CA LEU A 239 2.612 -53.146 19.166 1.00 45.38 C +ATOM 931 C LEU A 239 2.970 -53.780 20.489 1.00 46.05 C +ATOM 932 O LEU A 239 3.756 -54.732 20.530 1.00 46.57 O +ATOM 933 N ILE A 240 2.376 -53.275 21.570 1.00 46.14 N +ATOM 934 CA ILE A 240 2.639 -53.822 22.898 1.00 45.64 C +ATOM 935 C ILE A 240 2.017 -55.206 23.008 1.00 45.55 C +ATOM 936 O ILE A 240 2.672 -56.158 23.433 1.00 44.36 O +ATOM 937 N ASN A 241 0.759 -55.326 22.600 1.00 44.80 N +ATOM 938 CA ASN A 241 0.097 -56.618 22.665 1.00 45.42 C +ATOM 939 C ASN A 241 0.935 -57.686 21.974 1.00 46.72 C +ATOM 940 O ASN A 241 1.064 -58.815 22.458 1.00 46.40 O +ATOM 941 N ARG A 242 1.524 -57.314 20.845 1.00 47.03 N +ATOM 942 CA ARG A 242 2.323 -58.250 20.076 1.00 48.70 C +ATOM 943 C ARG A 242 3.631 -58.709 20.729 1.00 49.48 C +ATOM 944 O ARG A 242 4.286 -59.627 20.235 1.00 48.84 O +ATOM 945 N PHE A 243 4.015 -58.078 21.833 1.00 50.63 N +ATOM 946 CA PHE A 243 5.235 -58.489 22.521 1.00 50.84 C +ATOM 947 C PHE A 243 5.023 -59.896 23.049 1.00 50.92 C +ATOM 948 O PHE A 243 5.918 -60.728 23.036 1.00 50.50 O +ATOM 949 N THR A 244 3.814 -60.143 23.517 1.00 53.80 N +ATOM 950 CA THR A 244 3.447 -61.440 24.062 1.00 56.63 C +ATOM 951 C THR A 244 2.562 -62.183 23.069 1.00 57.57 C +ATOM 952 O THR A 244 1.338 -62.030 23.095 1.00 57.61 O +ATOM 953 N MET A 245 3.170 -62.983 22.196 1.00 57.29 N +ATOM 954 CA MET A 245 2.377 -63.717 21.225 1.00 60.01 C +ATOM 955 C MET A 245 2.576 -65.224 21.090 1.00 62.03 C +ATOM 956 O MET A 245 3.694 -65.735 21.060 1.00 62.09 O +ATOM 957 N ARG A 246 1.443 -65.915 21.017 1.00 64.29 N +ATOM 958 CA ARG A 246 1.360 -67.360 20.835 1.00 66.73 C +ATOM 959 C ARG A 246 1.125 -67.401 19.323 1.00 67.84 C +ATOM 960 O ARG A 246 0.234 -66.722 18.833 1.00 68.94 O +ATOM 961 N HIS A 247 1.914 -68.165 18.578 1.00 69.55 N +ATOM 962 CA HIS A 247 1.766 -68.186 17.113 1.00 71.44 C +ATOM 963 C HIS A 247 2.340 -66.849 16.634 1.00 70.50 C +ATOM 964 O HIS A 247 1.665 -65.823 16.680 1.00 70.47 O +ATOM 965 N LYS A 248 3.590 -66.869 16.187 1.00 69.01 N +ATOM 966 CA LYS A 248 4.268 -65.661 15.745 1.00 67.06 C +ATOM 967 C LYS A 248 4.529 -65.652 14.251 1.00 67.47 C +ATOM 968 O LYS A 248 5.385 -64.912 13.774 1.00 68.75 O +ATOM 969 N LYS A 249 3.782 -66.461 13.512 1.00 66.72 N +ATOM 970 CA LYS A 249 3.974 -66.556 12.069 1.00 66.32 C +ATOM 971 C LYS A 249 3.667 -65.252 11.359 1.00 63.33 C +ATOM 972 O LYS A 249 2.943 -64.406 11.886 1.00 63.43 O +ATOM 973 N ALA A 250 4.233 -65.103 10.164 1.00 58.66 N +ATOM 974 CA ALA A 250 4.008 -63.934 9.324 1.00 54.36 C +ATOM 975 C ALA A 250 3.188 -64.458 8.160 1.00 52.05 C +ATOM 976 O ALA A 250 3.424 -65.564 7.679 1.00 53.84 O +ATOM 977 N THR A 251 2.204 -63.688 7.726 1.00 49.97 N +ATOM 978 CA THR A 251 1.383 -64.107 6.604 1.00 48.71 C +ATOM 979 C THR A 251 2.010 -63.496 5.373 1.00 47.41 C +ATOM 980 O THR A 251 2.339 -62.308 5.362 1.00 47.29 O +ATOM 981 N TYR A 252 2.200 -64.309 4.343 1.00 45.92 N +ATOM 982 CA TYR A 252 2.820 -63.826 3.123 1.00 45.65 C +ATOM 983 C TYR A 252 1.836 -63.644 1.990 1.00 47.24 C +ATOM 984 O TYR A 252 0.746 -64.208 1.990 1.00 48.52 O +ATOM 985 N GLU A 253 2.248 -62.848 1.018 1.00 47.46 N +ATOM 986 CA GLU A 253 1.451 -62.580 -0.163 1.00 49.20 C +ATOM 987 C GLU A 253 2.407 -62.423 -1.341 1.00 47.95 C +ATOM 988 O GLU A 253 3.530 -61.947 -1.179 1.00 47.41 O +ATOM 989 N PRO A 254 1.970 -62.821 -2.544 1.00 46.87 N +ATOM 990 CA PRO A 254 2.806 -62.719 -3.745 1.00 46.62 C +ATOM 991 C PRO A 254 3.288 -61.285 -3.928 1.00 47.67 C +ATOM 992 O PRO A 254 2.606 -60.337 -3.537 1.00 48.18 O +ATOM 993 N ASP A 255 4.457 -61.118 -4.528 1.00 48.78 N +ATOM 994 CA ASP A 255 4.967 -59.780 -4.747 1.00 48.87 C +ATOM 995 C ASP A 255 4.195 -59.123 -5.894 1.00 49.77 C +ATOM 996 O ASP A 255 3.456 -59.782 -6.621 1.00 49.58 O +ATOM 997 N VAL A 256 4.349 -57.816 -6.040 1.00 51.51 N +ATOM 998 CA VAL A 256 3.664 -57.100 -7.102 1.00 52.95 C +ATOM 999 C VAL A 256 4.354 -57.379 -8.435 1.00 53.37 C +ATOM 1000 O VAL A 256 5.564 -57.596 -8.474 1.00 53.30 O +ATOM 1001 N ASP A 257 3.583 -57.391 -9.521 1.00 54.13 N +ATOM 1002 CA ASP A 257 4.149 -57.578 -10.857 1.00 54.35 C +ATOM 1003 C ASP A 257 3.973 -56.227 -11.529 1.00 54.51 C +ATOM 1004 O ASP A 257 2.849 -55.795 -11.760 1.00 55.86 O +ATOM 1005 N LEU A 258 5.077 -55.567 -11.851 1.00 55.42 N +ATOM 1006 CA LEU A 258 5.013 -54.237 -12.444 1.00 56.20 C +ATOM 1007 C LEU A 258 4.968 -54.169 -13.978 1.00 57.79 C +ATOM 1008 O LEU A 258 5.188 -53.103 -14.565 1.00 58.99 O +ATOM 1009 N GLY A 259 4.672 -55.286 -14.628 1.00 57.42 N +ATOM 1010 CA GLY A 259 4.602 -55.267 -16.077 1.00 60.16 C +ATOM 1011 C GLY A 259 5.949 -55.057 -16.740 1.00 61.59 C +ATOM 1012 O GLY A 259 6.986 -55.356 -16.143 1.00 61.84 O +ATOM 1013 N SER A 260 5.956 -54.516 -17.958 1.00 62.63 N +ATOM 1014 CA SER A 260 7.221 -54.335 -18.659 1.00 63.83 C +ATOM 1015 C SER A 260 7.242 -53.395 -19.859 1.00 65.17 C +ATOM 1016 O SER A 260 8.275 -53.275 -20.527 1.00 65.57 O +ATOM 1017 N GLY A 261 6.134 -52.732 -20.156 1.00 65.55 N +ATOM 1018 CA GLY A 261 6.143 -51.865 -21.322 1.00 66.39 C +ATOM 1019 C GLY A 261 6.513 -50.410 -21.111 1.00 65.80 C +ATOM 1020 O GLY A 261 7.140 -50.028 -20.128 1.00 64.81 O +ATOM 1021 N THR A 262 6.110 -49.603 -22.081 1.00 65.69 N +ATOM 1022 CA THR A 262 6.326 -48.169 -22.073 1.00 65.64 C +ATOM 1023 C THR A 262 4.926 -47.620 -22.292 1.00 65.69 C +ATOM 1024 O THR A 262 4.152 -48.214 -23.041 1.00 65.75 O +ATOM 1025 N ARG A 263 4.586 -46.514 -21.642 1.00 65.76 N +ATOM 1026 CA ARG A 263 3.251 -45.942 -21.817 1.00 67.86 C +ATOM 1027 C ARG A 263 3.244 -44.768 -22.787 1.00 69.21 C +ATOM 1028 O ARG A 263 4.184 -43.978 -22.821 1.00 69.17 O +ATOM 1029 N ASN A 264 2.167 -44.638 -23.554 1.00 72.27 N +ATOM 1030 CA ASN A 264 2.058 -43.552 -24.529 1.00 76.10 C +ATOM 1031 C ASN A 264 1.277 -42.330 -24.063 1.00 79.22 C +ATOM 1032 O ASN A 264 1.260 -41.303 -24.750 1.00 81.27 O +ATOM 1033 N ILE A 265 0.629 -42.439 -22.907 1.00 82.06 N +ATOM 1034 CA ILE A 265 -0.131 -41.325 -22.344 1.00 84.11 C +ATOM 1035 C ILE A 265 -1.220 -40.863 -23.310 1.00 86.24 C +ATOM 1036 O ILE A 265 -1.670 -41.638 -24.156 1.00 87.58 O +ATOM 1037 N GLY A 266 -1.630 -39.598 -23.173 1.00 20.00 N +ATOM 1038 CA GLY A 266 -2.659 -38.976 -24.015 1.00 20.00 C +ATOM 1039 C GLY A 266 -4.054 -39.615 -23.882 1.00 20.00 C +ATOM 1040 O GLY A 266 -4.498 -40.338 -24.780 1.00 20.00 O +ATOM 1041 N ILE A 267 -4.734 -39.331 -22.766 1.00 91.02 N +ATOM 1042 CA ILE A 267 -6.082 -39.849 -22.459 1.00 91.82 C +ATOM 1043 C ILE A 267 -6.817 -40.604 -23.581 1.00 92.67 C +ATOM 1044 O ILE A 267 -6.950 -41.835 -23.528 1.00 93.15 O +ATOM 1045 N GLU A 268 -7.304 -39.857 -24.575 1.00 93.59 N +ATOM 1046 CA GLU A 268 -8.038 -40.405 -25.729 1.00 94.19 C +ATOM 1047 C GLU A 268 -9.379 -41.044 -25.350 1.00 94.84 C +ATOM 1048 O GLU A 268 -9.794 -41.999 -26.055 1.00 94.83 O +TER 2050 GLU A 268 +HETATM 2051 S SO4 A 901 19.730 -46.063 2.905 1.00 91.64 S +HETATM 2052 O1 SO4 A 901 19.483 -45.074 3.979 1.00 91.12 O +HETATM 2053 O2 SO4 A 901 20.799 -46.984 3.334 1.00 92.51 O +HETATM 2054 O3 SO4 A 901 20.139 -45.379 1.663 1.00 91.55 O +HETATM 2055 O4 SO4 A 901 18.499 -46.834 2.644 1.00 91.92 O +HETATM 2056 S SO4 A 902 26.794 -40.006 4.047 1.00 0.19 S +HETATM 2057 O1 SO4 A 902 26.344 -40.911 5.125 1.00 0.70 O +HETATM 2058 O2 SO4 A 902 27.710 -39.010 4.628 1.00 0.63 O +HETATM 2059 O3 SO4 A 902 25.636 -39.319 3.446 1.00 99.94 O +HETATM 2060 O4 SO4 A 902 27.487 -40.784 3.002 1.00 0.95 O +HETATM 2061 S SO4 A 903 13.826 -56.025 -0.585 1.00 60.11 S +HETATM 2062 O1 SO4 A 903 13.119 -54.839 -0.046 1.00 58.86 O +HETATM 2063 O2 SO4 A 903 14.983 -56.360 0.265 1.00 62.25 O +HETATM 2064 O3 SO4 A 903 14.322 -55.730 -1.943 1.00 60.79 O +HETATM 2065 O4 SO4 A 903 12.907 -57.179 -0.610 1.00 61.14 O +HETATM 2066 S SO4 A 904 10.425 -51.551 4.983 1.00 92.82 S +HETATM 2067 O1 SO4 A 904 10.644 -50.142 5.348 1.00 93.26 O +HETATM 2068 O2 SO4 A 904 11.360 -52.397 5.750 1.00 92.05 O +HETATM 2069 O3 SO4 A 904 10.635 -51.724 3.534 1.00 92.23 O +HETATM 2070 O4 SO4 A 904 9.042 -51.923 5.310 1.00 92.56 O +HETATM 2071 S SO4 A 905 14.223 -58.260 6.546 1.00 0.18 S +HETATM 2072 O1 SO4 A 905 14.554 -56.824 6.415 1.00 0.08 O +HETATM 2073 O2 SO4 A 905 14.057 -58.595 7.979 1.00 0.93 O +HETATM 2074 O3 SO4 A 905 15.297 -59.094 5.971 1.00 0.36 O +HETATM 2075 O4 SO4 A 905 12.983 -58.546 5.798 1.00 0.30 O +HETATM 2076 S SO4 A 906 19.964 -36.328 13.490 1.00 0.70 S +HETATM 2077 O1 SO4 A 906 20.826 -36.169 14.681 1.00 0.24 O +HETATM 2078 O2 SO4 A 906 20.779 -36.727 12.323 1.00 0.83 O +HETATM 2079 O3 SO4 A 906 19.261 -35.058 13.204 1.00 0.39 O +HETATM 2080 O4 SO4 A 906 18.977 -37.381 13.778 1.00 0.32 O +HETATM 2081 S SO4 A 907 -5.465 -57.345 1.304 1.00 0.99 S +HETATM 2082 O1 SO4 A 907 -5.902 -57.356 2.713 1.00 0.56 O +HETATM 2083 O2 SO4 A 907 -4.087 -57.871 1.206 1.00 0.59 O +HETATM 2084 O3 SO4 A 907 -5.482 -55.971 0.771 1.00 0.93 O +HETATM 2085 O4 SO4 A 907 -6.393 -58.177 0.512 1.00 0.13 O +HETATM 2086 N SAH A 887 9.982 -45.960 -1.241 1.00 57.20 N +HETATM 2087 CA SAH A 887 11.279 -46.635 -1.274 1.00 58.24 C +HETATM 2088 CB SAH A 887 11.915 -46.621 0.124 1.00 57.89 C +HETATM 2089 CG SAH A 887 13.077 -45.789 0.205 1.00 60.08 C +HETATM 2090 SD SAH A 887 13.843 -45.757 1.844 1.00 63.39 S +HETATM 2091 C SAH A 887 11.171 -48.106 -1.781 1.00 57.28 C +HETATM 2092 O SAH A 887 10.020 -48.473 -2.081 1.00 57.74 O +HETATM 2093 OXT SAH A 887 12.016 -48.346 -2.699 1.00 56.32 O +HETATM 2094 C5' SAH A 887 14.134 -43.989 1.990 1.00 64.02 C +HETATM 2095 C4' SAH A 887 15.339 -43.440 1.245 1.00 64.25 C +HETATM 2096 O4' SAH A 887 15.454 -42.026 1.491 1.00 63.78 O +HETATM 2097 C3' SAH A 887 16.680 -44.029 1.675 1.00 63.74 C +HETATM 2098 O3' SAH A 887 17.088 -44.973 0.665 1.00 62.65 O +HETATM 2099 C2' SAH A 887 17.659 -42.847 1.777 1.00 63.56 C +HETATM 2100 O2' SAH A 887 18.896 -42.955 1.100 1.00 67.28 O +HETATM 2101 C1' SAH A 887 16.790 -41.678 1.326 1.00 64.34 C +HETATM 2102 N9 SAH A 887 17.065 -40.402 1.991 1.00 64.73 N +HETATM 2103 C8 SAH A 887 17.259 -40.135 3.322 1.00 65.49 C +HETATM 2104 N7 SAH A 887 17.483 -38.871 3.582 1.00 65.89 N +HETATM 2105 C5 SAH A 887 17.439 -38.251 2.344 1.00 65.44 C +HETATM 2106 C6 SAH A 887 17.597 -36.892 1.918 1.00 65.21 C +HETATM 2107 N6 SAH A 887 17.847 -35.890 2.744 1.00 63.88 N +HETATM 2108 N1 SAH A 887 17.491 -36.613 0.577 1.00 65.00 N +HETATM 2109 C2 SAH A 887 17.239 -37.635 -0.239 1.00 64.58 C +HETATM 2110 N3 SAH A 887 17.067 -38.952 0.045 1.00 64.09 N +HETATM 2111 C4 SAH A 887 17.175 -39.197 1.341 1.00 65.01 C +HETATM 2112 P RVP A 300 15.948 -52.492 12.807 1.00 84.03 P +HETATM 2113 O1P RVP A 300 16.280 -51.797 11.292 1.00 84.84 O +HETATM 2114 O2P RVP A 300 15.329 -53.824 12.647 1.00 84.79 O +HETATM 2115 O3P RVP A 300 17.404 -52.390 13.446 1.00 82.98 O +HETATM 2116 O5' RVP A 300 14.887 -51.702 13.854 1.00 80.59 O +HETATM 2117 C5' RVP A 300 15.230 -50.333 14.190 1.00 77.86 C +HETATM 2118 C4' RVP A 300 14.930 -50.268 15.802 1.00 75.95 C +HETATM 2119 O4' RVP A 300 14.442 -51.336 16.709 1.00 76.20 O +HETATM 2120 C3' RVP A 300 16.076 -49.713 16.559 1.00 75.13 C +HETATM 2121 O3' RVP A 300 16.282 -48.343 16.287 1.00 76.81 O +HETATM 2122 C2' RVP A 300 15.847 -50.010 18.089 1.00 74.13 C +HETATM 2123 O2' RVP A 300 15.159 -49.070 18.763 1.00 72.51 O +HETATM 2124 C1' RVP A 300 15.142 -51.479 17.996 1.00 74.35 C +HETATM 2125 N9 RVP A 300 16.228 -52.668 18.090 1.00 74.28 N +HETATM 2126 C8 RVP A 300 17.186 -53.074 17.092 1.00 73.52 C +HETATM 2127 N7 RVP A 300 17.800 -54.122 17.763 1.00 72.16 N +HETATM 2128 C5 RVP A 300 17.313 -54.387 19.063 1.00 72.67 C +HETATM 2129 C6 RVP A 300 17.701 -55.312 19.935 1.00 71.93 C +HETATM 2130 O6 RVP A 300 18.553 -56.264 20.040 1.00 71.08 O +HETATM 2131 N1 RVP A 300 16.891 -55.267 21.275 1.00 71.07 N +HETATM 2132 N4 RVP A 300 16.327 -53.455 19.233 1.00 73.15 N +END \ No newline at end of file diff --git a/modules/mol/base/pymod/export_residue.cc b/modules/mol/base/pymod/export_residue.cc index 8edfc247d6a58915a5ee69460045b01bc5f86768..2b4f3abad142dcefabece9c405d6c78bc21751b6 100644 --- a/modules/mol/base/pymod/export_residue.cc +++ b/modules/mol/base/pymod/export_residue.cc @@ -190,4 +190,6 @@ void export_Residue() .def(vector_indexing_suite<ResidueHandleList>()) .def(ost::VectorAdditions<ResidueHandleList>()) ; + + def("InSequence", &InSequence); } diff --git a/modules/seq/base/src/impl/sequence_impl.cc b/modules/seq/base/src/impl/sequence_impl.cc index a04dcd0d4a1e42038ae1fbe8fb92f64bf8e06537..df8cabe0aa3c87481ddc562d29c9829969ac5396 100644 --- a/modules/seq/base/src/impl/sequence_impl.cc +++ b/modules/seq/base/src/impl/sequence_impl.cc @@ -61,6 +61,32 @@ SequenceImplPtr SequenceImpl::FromString(const String& seq_name, throw InvalidSequence(); } +void SequenceImpl::Append(char olc) +{ + seq_string_.push_back(olc); + if (olc=='-') { + if (seq_string_.size()>1 && + seq_string_[seq_string_.size()-2]=='-') { + shifts_.back().shift++; + } else { + Shift new_shift; + new_shift.start=seq_string_.size()-1; + new_shift.shift=1; + shifts_.push_back(new_shift); + } + } + +} + +int SequenceImpl::GetIndex(const String& substr) const +{ + size_t pos=seq_string_.find(substr); + if (pos==String::npos) { + return -1; + } + return pos; +} + void SequenceImpl::SetString(const String& seq) { if (SequenceImpl::IsSequenceStringSane(seq)) { diff --git a/modules/seq/base/src/impl/sequence_impl.hh b/modules/seq/base/src/impl/sequence_impl.hh index 357dbc942f1f19a628c4d733e5eee289370cc35a..fd7fd0dfe0bdea729a8de1402c7ed0b78ae39dde 100644 --- a/modules/seq/base/src/impl/sequence_impl.hh +++ b/modules/seq/base/src/impl/sequence_impl.hh @@ -87,7 +87,8 @@ public: /// /// \sa #SetOffset int GetOffset() const; - + + int GetIndex(const String& substr) const; /// \brief Set sequence offset /// /// By default the sequence offset is zero, i.e. the beginning of the sequence @@ -133,6 +134,9 @@ public: /// \brief whether the sequence has an attached view bool HasAttachedView() const; + + void Append(char olc); + private: /// \brief Recalculates gap shifts from sequence. diff --git a/modules/seq/base/src/sequence_handle.cc b/modules/seq/base/src/sequence_handle.cc index 6991a14f76b2988f814e5b5d04252cf7e6536699..2e7c675a16e0824f902644da6880331b70dcc5a0 100644 --- a/modules/seq/base/src/sequence_handle.cc +++ b/modules/seq/base/src/sequence_handle.cc @@ -354,6 +354,18 @@ const String& SequenceHandle::GetName() const this->CheckValidity(); return Impl()->GetName(); } +void SequenceHandle::Append(char olc) +{ + this->CheckValidity(); + Impl()->Append(olc); +} + +int ConstSequenceHandle::GetIndex(const String& substr) const +{ + this->CheckValidity(); + return Impl()->GetIndex(substr); +} + const String& SequenceHandle::GetString() const { @@ -380,4 +392,10 @@ const GenericPropContainerImpl* SequenceHandle::GpImpl() const { return Impl().get(); } + +int SequenceHandle::GetIndex(const String& substr) const +{ + this->CheckValidity(); + return Impl()->GetIndex(substr); +} }} diff --git a/modules/seq/base/src/sequence_handle.hh b/modules/seq/base/src/sequence_handle.hh index 8d370e59e58f85e82c5e6f4e4346ff4909842020..7db1f08ef1e5db2d05f700f89b3efba0337607be 100644 --- a/modules/seq/base/src/sequence_handle.hh +++ b/modules/seq/base/src/sequence_handle.hh @@ -89,6 +89,9 @@ public: /// \brief Get lenght of sequence, including gaps. int GetLength() const; + + /// \brief get index of substring + int GetIndex(const String& substr) const; /// \brief get one letter code of residue at position char GetOneLetterCode(int position) const; @@ -204,6 +207,9 @@ public: /// \brief get one letter code of residue at position char GetOneLetterCode(int position) const; + /// \brief get index of substring + int GetIndex(const String& substr) const; + /// \brief get residue at position /// /// will return the residue view at the given sequence position or an invalid @@ -255,6 +261,8 @@ public: void SetOneLetterCode(int position, char new_char); + + void Append(char olc); operator ConstSequenceHandle() const; /// \brief attach entity view to sequence /// diff --git a/modules/seq/base/tests/test_sequence.cc b/modules/seq/base/tests/test_sequence.cc index 0d881141395dc51dc33cd3e32fae711d54f9d1d9..87669a644335e9e101c4c638d32b51e51344708d 100644 --- a/modules/seq/base/tests/test_sequence.cc +++ b/modules/seq/base/tests/test_sequence.cc @@ -196,6 +196,21 @@ BOOST_AUTO_TEST_CASE(seq_gaps) BOOST_CHECK_EQUAL(s.GetLastNonGap(),9); } +BOOST_AUTO_TEST_CASE(seq_append_olc) +{ + SequenceHandle s=CreateSequence("S1", ""); + // check if the shift-table gets setup properly + s.Append('-'); + s.Append('-'); + s.Append('a'); + s.Append('b'); + s.Append('-'); + s.Append('c'); + BOOST_CHECK_EQUAL(s.GetResidueIndex(2), 0); + BOOST_CHECK_EQUAL(s.GetResidueIndex(3), 1); + BOOST_CHECK_EQUAL(s.GetResidueIndex(5), 2); +} + BOOST_AUTO_TEST_CASE(seq_attach_view) { Fixture f;