diff --git a/configure b/configure index 76ed2daba5..247e8c5cbf 100755 --- a/configure +++ b/configure @@ -324,7 +324,7 @@ LIB_FLAG[$LXDRFILE]='-lxdrfile' LIB_STTC[$LXDRFILE]='libxdrfile.a' LIB_D_ON[$LXDRFILE]='' LIB_DOFF[$LXDRFILE]='-DNO_XDRFILE' -LIB_TYPE[$LXDRFILE]='ld' +LIB_TYPE[$LXDRFILE]='cpp' LIB_STAT[$LSANDER]='amberopt' LIB_CKEY[$LSANDER]='sanderlib' @@ -367,7 +367,7 @@ LIB_FLAG[$LTNGFILE]='-ltng_io' LIB_STTC[$LTNGFILE]='libtng_io.a' LIB_D_ON[$LTNGFILE]='-DHAS_TNGFILE' LIB_DOFF[$LTNGFILE]='' -LIB_TYPE[$LTNGFILE]='ld' +LIB_TYPE[$LTNGFILE]='cpp' LIB_STAT[$LOPENMM]='off' LIB_CKEY[$LOPENMM]='openmm' @@ -2532,6 +2532,17 @@ fi # Basic checks and directives BasicChecks +# Create directories if necessary +if [ ! -e "$CPPTRAJBIN" ] ; then + mkdir "$CPPTRAJBIN" +fi +if [ ! -e "$CPPTRAJLIB" ] ; then + mkdir "$CPPTRAJLIB" +fi +if [ ! -e "$CPPTRAJDAT" ] ; then + mkdir "$CPPTRAJDAT" +fi + # Set up compilers and compiler options SetupCompilers @@ -2787,17 +2798,6 @@ if [ "${LIB_STAT[$LZIP]}" != 'off' ] ; then echo "ZLIB_INCL=${LIB_INCL[$LZIP]}" >> $external_config fi -# ----- Create directories if necessary ---------- -if [ ! -e "$CPPTRAJBIN" ] ; then - mkdir "$CPPTRAJBIN" -fi -if [ ! -e "$CPPTRAJLIB" ] ; then - mkdir "$CPPTRAJLIB" -fi -if [ ! -e "$CPPTRAJDAT" ] ; then - mkdir "$CPPTRAJDAT" -fi - # ----- Create a resource file. ------------------ # If PERFORM_CHECKS is 'no' assume we are in AmberTools, no resource file needed. RFILE='' diff --git a/dat/Carbohydrate_PDB_Glycam_Names.txt b/dat/Carbohydrate_PDB_Glycam_Names.txt new file mode 100644 index 0000000000..e85dd1b46e --- /dev/null +++ b/dat/Carbohydrate_PDB_Glycam_Names.txt @@ -0,0 +1,110 @@ +# This file contains the mapping from common PDB names to Glycam residue codes. +# Information obtained from mining the PDB chemical database (components.cif). +# Last updated 11/12/21 12:05:19 +#ResName GlycamCode Anomer Config RingType "Name" +64K A A D P "alpha-D-arabinopyranose" +AHR A A L F "alpha-L-arabinofuranose" +ARA A A L P "alpha-L-arabinopyranose" +ARB A B L P "beta-L-arabinopyranose" +AXR A A D F "methyl alpha-D-arabinofuranoside" +BXX A B D F "beta-D-arabinofuranose" +BXY A A D F "alpha-D-arabinofuranose" +FUB A B L F "beta-L-arabinofuranose" +SEJ A B D P "beta-D-arabinopyranose" +LDY D A D P "alpha-D-lyxopyranose" +Z4W D B D P "beta-D-lyxopyranose" +0MK R B L P "beta-L-ribopyranose" +32O R B L F "beta-L-ribofuranose" +BDR R B D F "beta-D-ribofuranose" +RIB R A D F "alpha-D-ribofuranose" +RIP R B D P "beta-D-ribopyranose" +YYM R A D P "alpha-D-ribopyranose" +Z6J R A L F "alpha-L-ribofuranose" +HSY X A L P "alpha-L-xylopyranose" +HSZ X B D P "beta-D-xylopyranose" +LXC X B L P "beta-L-xylopyranose" +XYP X B D P "beta-D-xylopyranose" +XYS X A D P "alpha-D-xylopyranose" +XYZ X B D F "beta-D-xylofuranose" +AFD N A D P "alpha-D-allopyranose" +ALL N B D P "beta-D-allopyranose" +VDS N B D F "beta-D-allofuranose" +VDV N A D F "alpha-D-allofuranose" +WOO N B L P "beta-L-allopyranose" +Z2D N A L P "alpha-L-allopyranose" +3MK E B L P "beta-L-altropyranose" +SHD E A D P "alpha-D-altropyranose" +Z6H E A L P "alpha-L-altropyranose" +GAL L B D P "beta-D-galactopyranose" +GIV L B L P "beta-L-galactopyranose" +GLA L A D P "alpha-D-galactopyranose" +GXL L A L P "alpha-L-galactopyranose" +GZL L B D F "beta-D-galactofuranose" +BGC G B D P "beta-D-glucopyranose" +GLC G A D P "alpha-D-glucopyranose" +GU4 G A D P "2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose" +MGL G B D P "methyl beta-D-glucopyranoside" +Z8T G B L P "beta-L-glucopyranose" +4GL K A D P "alpha-D-gulopyranose" +GL0 K B D P "beta-D-gulopyranose" +GUP K A L P "alpha-L-gulopyranose" +Z8H K B L P "beta-L-gulopyranose" +BMA M B D P "beta-D-mannopyranose" +MAN M A D P "alpha-D-mannopyranose" +A5C T A L F "alpha-L-talofuranose" +SDY T B D P "beta-D-talopyranose" +ZEE T B L P "beta-L-talopyranose" +BDF C B D P "beta-D-fructopyranose" +FRU C B D F "beta-D-fructofuranose" +LFR C B L F "beta-L-fructofuranose" +YYJ C B D F "1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose" +Z9N C A D F "alpha-D-fructofuranose" +PSV P A D F "alpha-D-psicofuranose" +SF6 P A L F "alpha-L-psicofuranose" +SF9 P B L F "beta-L-psicofuranose" +TTV P B D F "beta-D-psicofuranose" +SOE B A L P "alpha-L-sorbopyranose" +UEA B B D F "beta-D-sorbofuranose" +T6T J A D P "alpha-D-tagatopyranose" +FCA F A D P "alpha-D-fucopyranose" +FCB F B D P "beta-D-fucopyranose" +FUC F A L P "alpha-L-fucopyranose" +FUL F B L P "beta-L-fucopyranose" +GYE F B D F "beta-D-fucofuranose" +MXY F B L P "2-O-methyl-beta-L-fucopyranose" +MXZ F A L P "2-O-methyl-alpha-L-fucopyranose" +G6D Q A D P "alpha-D-quinovopyranose" +YYK Q B D P "beta-D-quinovopyranose" +RAM H A L P "alpha-L-rhamnopyranose" +RM4 H B L P "beta-L-rhamnopyranose" +XXR H A D P "alpha-D-rhamnopyranose" +ADA O A D P "alpha-D-galactopyranuronic acid" +GTR O B D P "beta-D-galactopyranuronic acid" +BDP Z B D P "beta-D-glucopyranuronic acid" +GCU Z A D P "alpha-D-glucopyranuronic acid" +GCV Z A D P "4-O-methyl-alpha-D-glucopyranuronic acid" +IDR U A L P "alpha-L-idopyranuronic acid" +IDS U A L P "2-O-sulfo-alpha-L-idopyranuronic acid" +A2G V A D P "2-acetamido-2-deoxy-alpha-D-galactopyranose" +ASG V B D P "2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose" +NG6 V B D P "2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose" +NGA V B D P "2-acetamido-2-deoxy-beta-D-galactopyranose" +YYQ V A L P "2-acetamido-2-deoxy-alpha-L-galactopyranose" +NAG Y B D P "2-acetamido-2-deoxy-beta-D-glucopyranose" +NDG Y A D P "2-acetamido-2-deoxy-alpha-D-glucopyranose" +NGZ Y A L P "2-acetamido-2-deoxy-alpha-L-glucopyranose" +BM3 W A D P "2-acetamido-2-deoxy-alpha-D-mannopyranose" +BM7 W B D P "2-acetamido-2-deoxy-beta-D-mannopyranose" +SIA S A D P "N-acetyl-alpha-neuraminic acid" +SLB S B D P "N-acetyl-beta-neuraminic acid" + +# PDB to glycam atom name maps +V,W,Y C7,C2N O7,O2N C8,CME +S C10,C5N O10,O5N C11,CME +H C6,C6M,B + +# PDB to glycam linkage residue name maps +SER OLS +THR OLT +HYP OLP +ASN NLN diff --git a/dat/GlycamCodes.csv b/dat/GlycamCodes.csv new file mode 100644 index 0000000000..bbe0dd7b3d --- /dev/null +++ b/dat/GlycamCodes.csv @@ -0,0 +1,68 @@ +Abbreviation,Name,PDB,Glycam +Ara,Arabinose,64K ARA SEJ ARB BXY AHR BXX FUB AXR,A +Lyx,Lyxose,LDY Z4W,D +Rib,Ribose,YYM RIP 0MK RIB Z6J BDR 32O,R +Xyl,Xylose,XYS HSY HSZ XYP LXC XYZ,X +All,Allose,AFD Z2D ALL WOO VDV VDS,N +Alt,Altrose,SHD Z6H 3MK,E +Gal,Galactose,GLA GXL GAL GIV GZL,L +Glc,Glucose,GLC BGC Z8T GU4,G +Gul,Gulose,4GL GUP GL0 Z8H,K +Ido,Idose,ZCD Z0F 4N2,. +Man,Mannose,MAN BMA,M +Tal,Talose,SDY ZEE A5C,T +Fru,Fructose,BDF Z9N FRU LFR YYJ,C +Psi,Psicose,PSV SF6 TTV SF9,P +Sor,Sorbose,SOE UEA,B +Tag,Tagatose,T6T,J +Fuc,Fucose,FCA FUC FCB FUL GYE MXY MXZ,F +Qui,Quinovose,G6D YYK,Q +Rha,Rhamnose,XXR RAM RM4,H +GalA,Galacturonic Acid,ADA GTR,O +GlcA,Glucuronic Acid,GCU BDP GCV,Z +IdoA,Iduronic Acid,IDR IDS,U +GalNAc,N-Acetyl Galactosamine,A2G YYQ NGA NG6 ASG,V +GlcNAc,N-Acetyl Glucosamine,NDG NGZ NAG,Y +ManNAc,N-Acetyl Mannosamine,BM3 BM7,W +Neu5Ac,N-Acetyl Neuraminic Acid,SIA SLB,S +GlcN,Glucosamine,GCS,. +QuiNAc,N-Acetyl Quinovosamine,.,. +Oli,Olivose,OLI,. +ManN,Mannosamine,.,. +ManA,Mannuronic Acid,MAV BEM,. +RhaNAc,N-Acetyl Rhamnosamine,.,. +Tyv,Tyvelose,TYV,. +GalN,Galactosamine,.,. +GulNAc,N-Acetyl Gulosamine,.,. +GulN,Gulosamine,.,. +GulA,Guluronic Acid,LGU,. +AltNAc,N-Acetyl Altrosamine,.,. +AltN,Altrosamine,.,. +AltA,Altruronic Acid,.,. +6dAlt,6-Deoxy Altrose,.,. +AllNAc,N-Acetyl Allosamine,.,. +AllN,Allosamine,.,. +AllA,Alluronic Acid,.,. +TalNAc,N-Acetyl Talosamine,.,. +TalN,Talosamine,.,. +TalA,Taluronic Acid,.,. +6dTal,6-Deoxy Talose,.,. +IdoNAc,N-Acetyl Idosamine,.,. +IdoN,Idosamine,.,. +FucNAc,N-Acetyl Fucosamine,.,. +Abe,Abequose,ABE,. +Par,Paratose,PAR,. +Dig,Digitoxose,DIG,. +Col,Colitose,COL,. +Bac,Bacillosamine,BAC,. +Api,Apicose,API,. +Dha,3-Deoxy Lyxo-Heptulosaric Acid,DHA,. +Kdn,Keto-Deoxy Nonulonic Acid,KDN,. +Kdo,Keto-Deoxy Octulonic Acid,KDO,. +Neu,Neuraminic Acid,NEU,. +Neu5Gc,N-Glycolyl Neuraminic Acid,.,. +Mur,Muramic Acid,MUR,. +MurNAc,N-Acetyl Muramic Acid,.,. +MurNGc,N-Glycolyl Muramic Acid,.,. +LDManHep,L-Glycero-D-Manno Heptose,GMH,. +DDManHep,D-Glycero-D-Manno-Heptose,.,. diff --git a/dat/PDB_ResidueNames.txt b/dat/PDB_ResidueNames.txt new file mode 100644 index 0000000000..8944d187c4 --- /dev/null +++ b/dat/PDB_ResidueNames.txt @@ -0,0 +1,42 @@ +# A list of PDB residue names that Amber FFs will recognize. +# Protein +ACE +ALA +ARG +ASH +ASN +ASP +CYM +CYS +CYX +GLH +GLN +GLU +GLY +HIE +HIP +HIS +HYP +ILE +LEU +LYN +LYS +MET +NME +PHE +PRO +SER +THR +TRP +TYR +VAL +# DNA +DA +DC +DG +DT +# RNA +A +C +G +U diff --git a/dat/ResNames.sugar.dat b/dat/ResNames.sugar.dat new file mode 100644 index 0000000000..3aa0ac69c0 --- /dev/null +++ b/dat/ResNames.sugar.dat @@ -0,0 +1,95 @@ +0MK R +32O R +3MK E +4GL K +64K A +A2G V +A5C T +ADA O +AFD N +AHR A +ALL N +ARA A +ARB A +ASG V +AXR A +BDF C +BDP Z +BDR R +BGC G +BM3 W +BM7 W +BMA M +BXX A +BXY A +FCA F +FCB F +FRU C +FUB A +FUC F +FUL F +G6D Q +GAL L +GCU Z +GCV Z +GIV L +GL0 K +GLA L +GLC G +GTR O +GU4 G +GUP K +GXL L +GYE F +GZL L +HSY X +HSZ X +IDR U +IDS U +LDY D +LFR C +LXC X +MAN M +MGL G +MXY F +MXZ F +NAG Y +NDG Y +NG6 V +NGA V +NGZ Y +PSV P +RAM H +RIB R +RIP R +RM4 H +SDY T +SEJ A +SF6 P +SF9 P +SHD E +SIA S +SLB S +SOE B +T6T J +TTV P +UEA B +VDS N +VDV N +WOO N +XXR H +XYP X +XYS X +XYZ X +YYJ C +YYK Q +YYM R +YYQ V +Z2D N +Z4W D +Z6H E +Z6J R +Z8H K +Z8T G +Z9N C +ZEE T diff --git a/devtools/converters/glycam.csv.to.dat/GlycamNames.txt b/devtools/converters/glycam.csv.to.dat/GlycamNames.txt new file mode 100644 index 0000000000..08e6e24af2 --- /dev/null +++ b/devtools/converters/glycam.csv.to.dat/GlycamNames.txt @@ -0,0 +1,26 @@ +# This file contains sugar names mapped to glycam codes. +"Arabinose" A +"Lyxose" D +"Ribose" R +"Xylose" X +"Allose" N +"Altrose" E +"Galactose" L +"Glucose" G +"Gulose" K +"Mannose" M +"Talose" T +"Fructose" C +"Psicose" P +"Sorbose" B +"Tagatose" J +"Fucose" F +"Quinovose" Q +"Rhamnose" H +"Galacturonic Acid" O +"Glucuronic Acid" Z +"Iduronic Acid" U +"N-Acetyl Galactosamine" V +"N-Acetyl Glucosamine" Y +"N-Acetyl Mannosamine" W +"N-Acetyl Neuraminic Acid" S diff --git a/devtools/converters/glycam.csv.to.dat/GlycamPdbResMap.cpp b/devtools/converters/glycam.csv.to.dat/GlycamPdbResMap.cpp new file mode 100644 index 0000000000..fdf4c0e59c --- /dev/null +++ b/devtools/converters/glycam.csv.to.dat/GlycamPdbResMap.cpp @@ -0,0 +1,126 @@ +#include "GlycamPdbResMap.h" +#include "ArgList.h" +#include "CpptrajFile.h" +#include "CpptrajStdio.h" + +/** Load PDB to Glycam residue map from file. */ +int GlycamPdbResMap::Load(std::string const& fnameIn) +{ + std::string fname = fnameIn; + if (fnameIn.empty()) { + // Check CPPTRAJHOME + const char* env = getenv("CPPTRAJHOME"); + if (env != 0) { + fname.assign(env); + fname += "/dat/Carbohydrate_PDB_Glycam_Names.txt"; + } + mprintf("Info: Parameter file path from CPPTRAJHOME variable: '%s'\n", fname.c_str()); + } + if (fname.empty()) { + mprinterr("Error: No PDB->Glycam file specified and/or CPPTRAJHOME not set.\n"); + //SetGlycamPdbResMap(); + return 1; + } + mprintf("\tReading PDB residue name -> Glycam name map from '%s'\n", fname.c_str()); + + CpptrajFile infile; + if (infile.OpenRead(fname)) { + mprinterr("Error: Could not open Glycam residue map file.\n"); + return 1; + } + const char* ptr = 0; + // Describe which section of the file we are in + enum SectionType { PDB_RESMAP_SECTION = 0, PDB_ATOMMAP_SECTION, PDB_LINKAGE_RES_SECTION }; + SectionType section = PDB_RESMAP_SECTION; + while ( (ptr = infile.NextLine()) != 0 ) { + ArgList argline( ptr, " " ); + // Check for section change first + if (argline.Nargs() < 1) { + if (section == PDB_RESMAP_SECTION) { + //mprintf("DEBUG: Section change.\n"); + section = PDB_ATOMMAP_SECTION; + } else if (section == PDB_ATOMMAP_SECTION) { + section = PDB_LINKAGE_RES_SECTION; + } + } else if (argline[0][0] != '#') { + // Skipping comments, read sections + if (section == PDB_RESMAP_SECTION) { + // "" + if (argline.Nargs() != 3) { + mprinterr("Error: Expected only 3 columns in '%s' res map section, got %i\n", + infile.Filename().full(), argline.Nargs()); + mprinterr("Error: %s\n", ptr); + return 1; + } + ArgList pdbnames( argline[2], "," ); + if (pdbnames.Nargs() < 1) { + mprinterr("Error: No pdb names found.\n"); + mprinterr("Error: %s\n", ptr); + return 1; + } + // TODO handle glycam res names with > 1 char + for (int n = 0; n < pdbnames.Nargs(); n++) + pdb_to_glycam_.insert( PairType(pdbnames[n], argline[1][0]) ); + } else if (section == PDB_ATOMMAP_SECTION) { + // ... + if (argline.Nargs() < 2) { + mprinterr("Error: Expected at least 2 columns in '%s' atom map section, got %i\n", + infile.Filename().full(), argline.Nargs()); + mprinterr("Error: %s\n", ptr); + return 1; + } + // TODO handle glycam res names with > 1 char + ArgList glycamnames( argline[0], "," ); + if (glycamnames.Nargs() < 1) { + mprinterr("Error: No Glycam names found.\n"); + mprinterr("Error: %s\n", ptr); + return 1; + } +/* + int glycam_map_idx = (int)pdb_glycam_name_maps_.size(); + pdb_glycam_name_maps_.push_back(NameMapType()); + pdb_glycam_name_maps_A_.push_back(NameMapType()); + pdb_glycam_name_maps_B_.push_back(NameMapType()); + NameMapType& currentMap = pdb_glycam_name_maps_.back(); + NameMapType& currentMapA = pdb_glycam_name_maps_A_.back(); + NameMapType& currentMapB = pdb_glycam_name_maps_B_.back(); + for (int col = 1; col < argline.Nargs(); col++) { + ArgList namepair( argline[col], "," ); + NameMapType* currentMapPtr = ¤tMap; + if (namepair.Nargs() == 3) { + // This name mapping is for a particular anomeric form + if (namepair[2] == "A") + currentMapPtr = ¤tMapA; + else if (namepair[2] == "B") + currentMapPtr = ¤tMapB; + else { + mprinterr("Error: For name pair, third arg should only be A or B: %s\n", ptr); + return 1; + } + } else if (namepair.Nargs() != 2) { + mprinterr("Error: Expected only 2 names for name pair, got %i\n", namepair.Nargs()); + mprinterr("Error: %s\n", ptr); + return 1; + } + currentMapPtr->insert( NamePairType(NameType(namepair[0]), NameType(namepair[1])) ); + } // END loop over name pair columns + // Map will be for each glycam res + for (ArgList::const_iterator gres = glycamnames.begin(); gres != glycamnames.end(); ++gres) + glycam_res_idx_map_.insert( ResIdxPairType( (*gres)[0], glycam_map_idx ) );*/ + } else if (section == PDB_LINKAGE_RES_SECTION) { + // + if (argline.Nargs() != 2) { + mprinterr("Error: Expected only 2 columns in '%s' linkage res map section, got %i\n", + infile.Filename().full(), argline.Nargs()); + mprinterr("Error: %s\n", ptr); + } + //pdb_glycam_linkageRes_map_.insert( NamePairType(NameType(argline[0]), + // NameType(argline[1])) ); + } + } // END not comment + } // END loop over file + infile.CloseFile(); + + return 0; +} + diff --git a/devtools/converters/glycam.csv.to.dat/GlycamPdbResMap.h b/devtools/converters/glycam.csv.to.dat/GlycamPdbResMap.h new file mode 100644 index 0000000000..482d1ce179 --- /dev/null +++ b/devtools/converters/glycam.csv.to.dat/GlycamPdbResMap.h @@ -0,0 +1,20 @@ +#ifndef INC_GLYCAMPDBRESMAP_H +#define INC_GLYCAMPDBRESMAP_H +#include +#include +#include "NameType.h" +class GlycamPdbResMap { + typedef std::pair PairType; + typedef std::map MapType; + public: + GlycamPdbResMap() {} + int Load(std::string const&); + unsigned int size() const { return pdb_to_glycam_.size(); } + + typedef MapType::const_iterator const_iterator; + const_iterator begin() const { return pdb_to_glycam_.begin(); } + const_iterator end() const { return pdb_to_glycam_.end(); } + private: + MapType pdb_to_glycam_; ///< Map PDB residue names to Glycam 1 char names +}; +#endif diff --git a/devtools/converters/glycam.csv.to.dat/Makefile b/devtools/converters/glycam.csv.to.dat/Makefile new file mode 100644 index 0000000000..865159d953 --- /dev/null +++ b/devtools/converters/glycam.csv.to.dat/Makefile @@ -0,0 +1,29 @@ +include ../../../config.h + +all: glycam.csv.to.dat ReadComponents + +clean: + -/bin/rm glycam.csv.to.dat ReadComponents + +# ----------------------------------------------- +CPPTRAJ_SOURCE=../../../src/ArgList.cpp ../../../src/StringRoutines.cpp ../../../src/CpptrajStdio.cpp + +glycam.csv.to.dat: glycam.csv.to.dat.cpp ../../../src/ArgList.h ../../../src/StringRoutines.h $(CPPTRAJ_SOURCE) + $(CXX) -o glycam.csv.to.dat glycam.csv.to.dat.cpp $(CPPTRAJ_SOURCE) + +# ----------------------------------------------- +#SOURCES=../../src/ArgList.cpp CIFfile.cpp \ +# FileIO_Bzip2.cpp FileIO_MpiShared.cpp \ +# StringRoutines.cpp Atom.cpp CpptrajFile.cpp \ +# FileIO_Gzip.cpp FileIO_Std.cpp BufferedLine.cpp \ +# CpptrajStdio.cpp FileIO_Mpi.cpp ReadComponents.cpp \ +# FileName.cpp NameType.cpp +#OBJECTS=$(SOURCES:.cpp=.o) +LIBS=$(CPPTRAJLIB)/libcpptraj_file.a $(CPPTRAJLIB)/libcpptraj_core.a + +ReadComponents: ReadComponents.cpp $(OBJECTS) libs + $(CXX) -I../../../src -o ReadComponents ReadComponents.cpp GlycamPdbResMap.cpp $(LIBS) $(LDFLAGS) + +libs: + cd ../../../src && $(MAKE) libstatic + diff --git a/devtools/converters/glycam.csv.to.dat/ReadComponents.cpp b/devtools/converters/glycam.csv.to.dat/ReadComponents.cpp new file mode 100644 index 0000000000..6963ccba54 --- /dev/null +++ b/devtools/converters/glycam.csv.to.dat/ReadComponents.cpp @@ -0,0 +1,384 @@ +#include "ArgList.h" +#include "CIFfile.h" +#include "GlycamPdbResMap.h" +#include "StringRoutines.h" + +/** Extract the "id" field from data with given name. */ +std::string ExtractId(CIFfile const& cif, std::string const& name) { + std::string id; + printf("NAME: %s", name.c_str()); + CIFfile::DataBlock const& block = cif.GetBlockWithColValue("_chem_comp", "name", name); + if (!block.empty()) { + //block.ListData(); + id.assign( block.Data("id") ); + std::string replaced_by = block.Data("pdbx_replaced_by"); + if (!replaced_by.empty() && replaced_by != "?") + printf(" 'replaced by %s' ", replaced_by.c_str()); + } + return id; +} + +/** Extract the "name" field from data with given id. */ +std::string ExtractName(CIFfile const& cif, std::string const& id) { + std::string name; + //printf("ID: %s", id.c_str()); + CIFfile::DataBlock const& block = cif.GetBlockWithColValue("_chem_comp", "id", id); + if (!block.empty()) { + name.assign( block.Data("name") ); + } else { + // Try pdbx_replaced_by (XYP only?) + CIFfile::DataBlock const& block2 = cif.GetBlockWithColValue("_chem_comp", "pdbx_replaced_by", id); + if (!block2.empty()) + name.assign( block2.Data("name") ); + } + return name; +} + +void NameToForm(std::string const& name, char glyc, + std::string& form, std::string& chirality, std::string& ring) +{ + // alpha-L-arabinopyranose + ArgList list1(name, "- "); + if (list1.hasKey("alpha")) + form = "A"; + else if (list1.hasKey("beta")) + form = "B"; + else + fprintf(stdout,"ERROR: Could not extract form.\n"); + if (glyc == 'S') + // S is always D for glycam + chirality = "D"; + else if (list1.hasKey("D")) + chirality = "D"; + else if (list1.hasKey("L")) + chirality = "L"; + else + fprintf(stdout,"ERROR: Could not extract chirality.\n"); + ArgList remain = list1.RemainingArgs(); + ring = "P"; + for (int iarg = 0; iarg != remain.Nargs(); iarg++) + { + // Do furano to catch furanoside as well + std::size_t found = remain[iarg].find("furano"); + if (found != std::string::npos) { + ring = "F"; + break; + } + } +} + +/** Print ID to stdout. */ +void PrintId(std::string const& name, std::string const& id, std::string const& glyc) { + if (!id.empty()) { + printf(" %s %s %s", name.c_str(), id.c_str(), glyc.c_str()); + //std::string form, chirality, ring; + //NameToForm(name, glyc, form, chirality, ring); + //fprintf(direct_pdb_to_glycam, "%s %s %s %s %s\n", + // id.c_str(), glyc.c_str(), form.c_str(), chirality.c_str(), ring.c_str()); + } + printf("\n\n"); +} + +typedef std::vector Sarray; + +/** Loop over alpha, beta, D, and L forms. */ +void Loops(CIFfile const& cif, std::string const& lead, + Sarray const& prefixes, Sarray const& suffixes, Sarray const& glycam) +{ + Sarray forms; + forms.push_back("alpha"); + forms.push_back("beta"); + + Sarray chirality; + chirality.push_back("D"); + chirality.push_back("L"); + + Sarray::const_iterator glyc = glycam.begin(); + for (Sarray::const_iterator pref = prefixes.begin(); pref != prefixes.end(); ++pref, ++glyc) { + for (Sarray::const_iterator suff = suffixes.begin(); suff != suffixes.end(); ++suff) { + for (Sarray::const_iterator form = forms.begin(); form != forms.end(); ++form) { + for (Sarray::const_iterator chir = chirality.begin(); chir != chirality.end(); ++chir) { + std::string name; + if (!lead.empty()) + name.assign( lead + "-" ); + name.append( *form + "-" + *chir + "-" + *pref + *suff ); + std::string id = ExtractId(cif, name); + PrintId( name, id, *glyc ); + } + } + } + } +} + +/** Loops, no lead string. */ +void Loops(CIFfile const& cif, Sarray const& prefixes, Sarray const& suffixes, + Sarray const& glycam) +{ + Loops(cif, std::string(""), prefixes, suffixes, glycam); +} + +/** Get PDB codes from sugar names */ +int GetPdbCodesFromNames(CIFfile& cif) { + printf("Getting PDB codes from sugar names.\n"); + Sarray prefixes; Sarray glycam; + prefixes.push_back("arabino"); glycam.push_back("A"); // A + prefixes.push_back("lyxo"); glycam.push_back("D"); // D + prefixes.push_back("ribo"); glycam.push_back("R"); // R + prefixes.push_back("xylo"); glycam.push_back("X"); // X + prefixes.push_back("allo"); glycam.push_back("N"); // N + prefixes.push_back("altro"); glycam.push_back("E"); // E + prefixes.push_back("galacto"); glycam.push_back("L"); // L + prefixes.push_back("gluco"); glycam.push_back("G"); // G + prefixes.push_back("gulo"); glycam.push_back("K"); // K + prefixes.push_back("ido"); glycam.push_back("I"); // I (glycam does not have?) + prefixes.push_back("manno"); glycam.push_back("M"); // M + prefixes.push_back("talo"); glycam.push_back("T"); // T + prefixes.push_back("fructo"); glycam.push_back("C"); // C + prefixes.push_back("psico"); glycam.push_back("P"); // P + prefixes.push_back("sorbo"); glycam.push_back("B"); // B + prefixes.push_back("tagato"); glycam.push_back("J"); // J + prefixes.push_back("fuco"); glycam.push_back("F"); // F + prefixes.push_back("quinovo"); glycam.push_back("Q"); // Q + prefixes.push_back("rhamno"); glycam.push_back("H"); // H + + Sarray suffixes; + suffixes.push_back("pyranose"); + suffixes.push_back("furanose"); + + Loops(cif, prefixes, suffixes, glycam); + + // ----------------------------------- + Sarray pprefixes; Sarray pglycam; + pprefixes.push_back("galacto"); pglycam.push_back("O"); // O + pprefixes.push_back("gluco"); pglycam.push_back("Z"); // Z + pprefixes.push_back("ido"); pglycam.push_back("U"); // U + + Sarray psuffixes; + psuffixes.push_back("pyranuronic acid"); + + Loops(cif, pprefixes, psuffixes, pglycam); + + // ----------------------------------- + std::string lead("2-acetamido-2-deoxy"); + Sarray prefixes3; Sarray glycam3; + prefixes3.push_back("galacto"); glycam3.push_back("V"); // V + prefixes3.push_back("gluco"); glycam3.push_back("Y"); // Y + prefixes3.push_back("manno"); glycam3.push_back("W"); // W + + Sarray suffixes3; + suffixes3.push_back("pyranose"); + + Loops(cif, lead, prefixes3, suffixes3, glycam3); + // ----------------------------------- + PrintId("N-acetyl-alpha-neuraminic acid", ExtractId(cif, "N-acetyl-alpha-neuraminic acid"), "S"); // SA + PrintId("N-acetyl-beta-neuraminic acid", ExtractId(cif, "N-acetyl-beta-neuraminic acid"), "S"); // SB + return 0; +} + +/** Get PDB names from current Carbohydrate_PDB_Glycam_Names.txt file, + * extract form/chirality. + */ +int CreateDirectPdbToGlycam(FILE* direct_pdb_to_glycam, CIFfile const& cif) { + GlycamPdbResMap pdb_to_glycam; + if (pdb_to_glycam.Load("../../../dat/Carbohydrate_PDB_Glycam_Names.txt")) return 1; + + printf("\t%zu entries in PDB to glycam name map.\n", pdb_to_glycam.size()); + printf("\tResidue name map:\n"); + for (GlycamPdbResMap::const_iterator mit = pdb_to_glycam.begin(); + mit != pdb_to_glycam.end(); ++mit) + { + printf("\t %4s -> %c ", *(mit->first), mit->second); + std::string name = ExtractName(cif, mit->first.Truncated()); + if (name.empty()) + name.assign("EMPTY"); + printf(" %s\n", name.c_str()); + std::string form, chirality, ring; + NameToForm(name, mit->second, form, chirality, ring); + fprintf(direct_pdb_to_glycam, "%s %c %s %s %s \"%s\"\n", + *(mit->first), mit->second, form.c_str(), chirality.c_str(), ring.c_str(), name.c_str()); + + } + + return 0; +} + +/** Read residue names and glycam codes from file. Write the + * Carbohydrate_PDB_Glycam_Names.txt file in the 'dat' directory. + */ +int GenerateFile(std::string const& f_glycamnames, std::string const& f_resnames, + std::string const& f_outfile, CIFfile const& cif) +{ + printf("Creating glycam dat file.\n"); + typedef std::pair Spair; + //typedef std::map Smap; + // Use a vector to keep the ordering in the GlycamNames.txt file. + typedef std::vector SpairArray; + // First read sugar names and glycam codes from infile + SpairArray GlycamCode_to_sugarName; + BufferedLine glycamnames; + if (glycamnames.OpenFileRead(f_glycamnames)) return 1; + const char* ptr = glycamnames.Line(); + while (ptr != 0) { + if (*ptr != '#') { + ArgList line(ptr, " "); + if (line.Nargs() != 2) { + fprintf(stderr,"Error: Expected only 2 columns in glycam name file.\n"); + return 1; + } + //printf("DEBUG: %s %s\n", line[0].c_str(), line[1].c_str()); + GlycamCode_to_sugarName.push_back(Spair(line[1], line[0])); + } + ptr = glycamnames.Line(); + } + glycamnames.CloseFile(); + for (SpairArray::const_iterator it = GlycamCode_to_sugarName.begin(); + it != GlycamCode_to_sugarName.end(); ++it) + printf("%s -> %s\n", it->first.c_str(), it->second.c_str()); + + // Now read sugar residue names and their glycam codes + typedef std::vector Sarray; + typedef std::pair CodeSarrayPair; + typedef std::map CodeSarrayMap; + CodeSarrayMap GlycamCode_to_resNames; + BufferedLine resnames; + if (resnames.OpenFileRead(f_resnames)) return 1; + ptr = resnames.Line(); + while (ptr != 0) { + if (*ptr != '#') { + ArgList line(ptr, " "); + if (line.Nargs() != 2) { + fprintf(stderr,"Error: Expected only 2 columns in res name file.\n"); + return 1; + } + // TODO ensure valid code? + CodeSarrayMap::iterator it = GlycamCode_to_resNames.find( line[1] ); + if (it == GlycamCode_to_resNames.end()) { + // New glycam code + std::pair ret = + GlycamCode_to_resNames.insert( CodeSarrayPair( line[1], Sarray() ) ); + it = ret.first; + } + it->second.push_back(line[0]); + } + ptr = resnames.Line(); + } + + // Output + CpptrajFile outfile, codefile; + if (codefile.OpenWrite("code.cpp")) return 1; + if (outfile.OpenWrite(f_outfile)) return 1; + outfile.Printf("# This file contains the mapping from common PDB names to Glycam residue codes.\n"); + outfile.Printf("# Information obtained from mining the PDB chemical database (components.cif).\n"); + outfile.Printf("# Last updated %s\n", TimeString().c_str()); + outfile.Printf("#ResName GlycamCode Anomer Config RingType \"Name\"\n"); + + for (SpairArray::const_iterator kt = GlycamCode_to_sugarName.begin(); + kt != GlycamCode_to_sugarName.end(); ++kt) + { + CodeSarrayMap::const_iterator it = GlycamCode_to_resNames.find( kt->first ); + if (it == GlycamCode_to_resNames.end()) { + fprintf(stderr,"Error: Glycam code '%s' not found in resNames.\n", kt->first.c_str()); + return 1; + } + std::string sname = "\"" + kt->second + "\""; + printf("%-30s %3s ", sname.c_str(), it->first.c_str()); + for (Sarray::const_iterator jt = it->second.begin(); jt != it->second.end(); ++jt) + { + if (jt != it->second.begin()) printf(","); + printf("%s", jt->c_str()); + // Find the name in components + std::string fullname = ExtractName(cif, *jt); + if (fullname.empty()) + fullname.assign("EMPTY"); + //printf(" %s\n", fullname.c_str()); + std::string form, chirality, ring; + NameToForm(fullname, it->first[0], form, chirality, ring); + outfile.Printf("%s %s %s %s %s \"%s\"\n", + jt->c_str(), it->first.c_str(), + form.c_str(), chirality.c_str(), ring.c_str(), fullname.c_str()); + std::string formstr, chirstr, ringstr; + if (form == "A") + formstr = "ALPHA"; + else + formstr = "BETA"; + if (chirality == "D") + chirstr = "IS_D"; + else + chirstr = "IS_L"; + if (ring == "P") + ringstr = "PYRANOSE"; + else + ringstr = "FURANOSE"; + codefile.Printf(" pdb_to_glycam_.insert( PairType(\"%s\",\n" + " SugarToken(\"%s\", \"%s\", %s, %s, %s)) );\n", + jt->c_str(), fullname.c_str(), it->first.c_str(), + formstr.c_str(), chirstr.c_str(), ringstr.c_str()); + } + printf("\n"); + } + + // Add name map section manually + outfile.Printf("\n# PDB to glycam atom name maps\n"); + outfile.Printf("V,W,Y C7,C2N O7,O2N C8,CME\n"); + outfile.Printf("S C10,C5N O10,O5N C11,CME\n"); + outfile.Printf("H C6,C6M,B\n"); + + // Add linkage res name map section manually + outfile.Printf("\n# PDB to glycam linkage residue name maps\n"); + outfile.Printf("SER OLS\n"); + outfile.Printf("THR OLT\n"); + outfile.Printf("HYP OLP\n"); + outfile.Printf("ASN NLN\n"); + + outfile.CloseFile(); + codefile.CloseFile(); + return 0; +} + + +/** Read everything from the given CIF file. */ +int ReadCIF(const char* fname, std::string const& modeStr) { + int err = 0; + + int mode = -1; + if (modeStr == "--generatedat") + mode = 0; + else if (modeStr == "--generatenames") + mode = 1; + else { + fprintf(stderr,"Error: Specify --generatedat or --generatenames.\n"); + return 1; + } + + printf("Reading CIF file '%s'\n", fname); + CIFfile cif; + if (cif.Read(fname, 0)) return 1; + + // DEBUG +// //CIFfile::DataBlock lastBlock = cif.GetDataBlock("_chem_comp"); +// CIFfile::DataBlock const& lastBlock = cif.GetBlockWithColValue("_chem_comp", +// "name", +// "alpha-D-arabinopyranose"); +// lastBlock.ListData(); + if (mode == 1) + err = GetPdbCodesFromNames(cif); + else if (mode == 0) + err = GenerateFile("GlycamNames.txt", "../../../dat/ResNames.sugar.dat", "temp.dat", cif); + +/* FILE* direct_pdb_to_glycam = fopen("direct_pdb_to_glycam.dat", "wb"); + if (direct_pdb_to_glycam == 0) { + fprintf(stderr,"Error: Could not open direct pdb to glycam file.\n"); + return 1; + } + int err = CreateDirectPdbToGlycam(direct_pdb_to_glycam, cif); + fclose(direct_pdb_to_glycam);*/ + return err; +} + +int main(int argc, char** argv) { + std::string mode = "--generatedat"; + if (argc > 1) + mode.assign(argv[1]); + if (ReadCIF("components.cif", mode)) return 1; + return 0; +} diff --git a/devtools/converters/glycam.csv.to.dat/glycam.csv.to.dat.cpp b/devtools/converters/glycam.csv.to.dat/glycam.csv.to.dat.cpp new file mode 100644 index 0000000000..4703160b17 --- /dev/null +++ b/devtools/converters/glycam.csv.to.dat/glycam.csv.to.dat.cpp @@ -0,0 +1,85 @@ +#include +#include +#include "../../../src/ArgList.h" +#include "../../../src/StringRoutines.h" + +/** Convert CSV containing Abbreviation,Name,PDB,Glycam to + * DAT file containing #Name GLYCAM PDB + */ +int main(int argc, char** argv) { + if (argc < 2) { + fprintf(stderr,"Provide CSV file\n"); + return 1; + } + + FILE* infile = fopen( argv[1], "rb" ); + if (infile == 0) { + fprintf(stderr,"Could not open input file.\n"); + return 1; + } + FILE* outfile = fopen( "../../../dat/Carbohydrate_PDB_Glycam_Names.txt", "wb"); + if (outfile == 0) { + fprintf(stderr,"Could not open output file.\n"); + return 1; + } + fprintf(outfile,"# This file contains the mapping from common PDB names to Glycam residue codes.\n"); + //fprintf(outfile,"# Information largely obtained from http://glycam.org/docs/othertoolsservice/2016/06/09/3d-snfg-list-of-residue-names/#PDB\n"); + fprintf(outfile,"# Information obtained from mining the PDB chemical database (components.cif).\n"); + fprintf(outfile,"# Last updated %s\n", TimeString().c_str()); + + char buffer[1024]; + static const int num = 1023; + + char* line = 0; + int lineNum = 1; + int err = 0; + while ( (line = fgets( buffer, num, infile )) != 0 ) + { + //printf("%s", line); + ArgList argline(line, ",\r\n"); + if (argline.Nargs() != 4) { + fprintf(stderr,"Error: Line %i has %i columns separated by commas, expected 4.\n", argline.Nargs()); + fprintf(stderr,"%s", line); + err = 1; + break; + } + // Header is: Abbreviation,Name,PDB,Glycam + if (argline[0] == "Abbreviation") continue; + // 0 1 2 3 + // infile: Abbreviation Name PDB Glycam + if (argline[2] == ".") { + printf("\"%s\" has no PDB name(s), skipping.\n", argline[1].c_str()); + } else if (argline[3] == ".") { + printf("\"%s\" has no Glycam name, skipping.\n", argline[1].c_str()); + } else { + // outfile: Name Glycam PDB(commas) + std::string name_with_commas = "\"" + argline[1] + "\""; + fprintf(outfile, "%-30s %3s ", name_with_commas.c_str(), argline[3].c_str()); + ArgList pdbnames(argline[2], " "); + for (int n = 0; n < pdbnames.Nargs(); n++) { + if (n > 0) + fprintf(outfile,","); + fprintf(outfile, "%s", pdbnames[n].c_str()); + } + fprintf(outfile,"\n"); + } + lineNum++; + } + + // Add name map section manually + fprintf(outfile, "\n# PDB to glycam atom name maps\n"); + fprintf(outfile, "V,W,Y C7,C2N O7,O2N C8,CME\n"); + fprintf(outfile, "S C10,C5N O10,O5N C11,CME\n"); + fprintf(outfile, "H C6,C6M,B\n"); + + // Add linkage res name map section manually + fprintf(outfile, "\n# PDB to glycam linkage residue name maps\n"); + fprintf(outfile, "SER OLS\n"); + fprintf(outfile, "THR OLT\n"); + fprintf(outfile, "HYP OLP\n"); + fprintf(outfile, "ASN NLN\n"); + + fclose( infile ); + + return err; +} diff --git a/doc/cpptraj.bib b/doc/cpptraj.bib index 25dfddc6ec..fcc759839f 100644 --- a/doc/cpptraj.bib +++ b/doc/cpptraj.bib @@ -144,7 +144,7 @@ @Article{Ester96 } @Article{Roe13, - author = {Roe, Daniel R. and Cheatham, III, T.E.}, + author = {Roe, Daniel R. and Cheatham, III, Thomas E.}, title = {{PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data}}, journal = {J. Chem. Theory Comput.}, @@ -241,7 +241,7 @@ @Article{Hunenberger1995 } @Article{Galindo2015, - author = {Galindo-Murillo, Rodrigo and Roe, Daniel R. and Cheatham, III, T.E.}, + author = {Galindo-Murillo, Rodrigo and Roe, Daniel R. and Cheatham, III, Thomas E.}, title = {{Convergence and reproducibility in molecular dynamics simulations of the DNA duplex d(GCACGAACGAACGAACGC)}}, journal = {Biochim. Biophys. Acta}, @@ -426,3 +426,9 @@ @article{Chen2021 year = {2021} } +@article{Roe2022, +author = {Roe, Daniel R. and Bergonzo, Christina}, +journal = {Journal of Computational Chemistry}, +title = {{PrepareForLeap: An Automated Tool for Fast PDB-to-Parameter Generation}}, +year = {2022} +} diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index 86ccfba770..38e360cb60 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -6009,7 +6009,7 @@ The following COORDS data set commands are available: \begin_layout Standard \align center \begin_inset Tabular - + @@ -6242,6 +6242,27 @@ Rotate specified dihedral(s) in given COORDS set by specific interval or \begin_inset Text +\begin_layout Plain Layout +prepareforleap +\end_layout + +\end_inset + + +\begin_inset Text + +\begin_layout Plain Layout +Prepare a structure (usually loaded from a PDB) for processing with LEaP + from Amber. +\end_layout + +\end_inset + + + + +\begin_inset Text + \begin_layout Plain Layout reference \end_layout @@ -7106,6 +7127,578 @@ permutedihedrals crdset [TZ2] random rseed 1 check maxfactor 10 phi psi outtraj random.mol2 multi \end_layout +\begin_layout Subsection +prepareforleap +\end_layout + +\begin_layout LyX-Code +prepareforleap crdset [frame <#>] name +\end_layout + +\begin_layout LyX-Code + [pdbout [terbymol]] +\end_layout + +\begin_layout LyX-Code + [leapunitname ] [out [runleap + ]] +\end_layout + +\begin_layout LyX-Code + [skiperrors] +\end_layout + +\begin_layout LyX-Code + [nowat [watermask ] [noh] +\end_layout + +\begin_layout LyX-Code + [keepaltloc {|highestocc}] +\end_layout + +\begin_layout LyX-Code + [stripmask ] [solventresname ] +\end_layout + +\begin_layout LyX-Code + [molmask ...] [determinemolmask ] +\end_layout + +\begin_layout LyX-Code + [{nohisdetect | +\end_layout + +\begin_layout LyX-Code + [nd1 ] [ne2 ] [hiename ] +\end_layout + +\begin_layout LyX-Code + [hidname ] [hipname ] [disulfidecut ] [newcysname + ]}] +\end_layout + +\begin_layout LyX-Code + [{nosugars | +\end_layout + +\begin_layout LyX-Code + sugarmask [noc1search] [nosplitres] +\end_layout + +\begin_layout LyX-Code + [resmapfile ] +\end_layout + +\begin_layout LyX-Code + [hasglycam] [determinesugarsby {geometry|name}] +\end_layout + +\begin_layout LyX-Code + }] +\end_layout + +\begin_deeper +\begin_layout Description +crdset +\begin_inset space ~ +\end_inset + + COORDS data set containing coordinates and topology to prepare. +\end_layout + +\begin_layout Description +[frame +\begin_inset space ~ +\end_inset + +<#>] Frame to use from COORDS set (default first). +\end_layout + +\begin_layout Description +name +\begin_inset space ~ +\end_inset + + Output COORDS set containing prepared topology/coordinates. +\end_layout + +\begin_layout Description +[pdbout +\begin_inset space ~ +\end_inset + +] Output PDB name. +\end_layout + +\begin_deeper +\begin_layout Description +[terbymol] If specified, base TER cards on molecules instead of PDB chains. +\end_layout + +\end_deeper +\begin_layout Description +[leapunitname +\begin_inset space ~ +\end_inset + +] LEaP unit name to use when writing to (i.e. + the LEaP input file will contain ' +\begin_inset space ~ +\end_inset + += +\begin_inset space ~ +\end_inset + +loadpdb +\begin_inset space ~ +\end_inset + +'). +\end_layout + +\begin_layout Description +[out +\begin_inset space ~ +\end_inset + +] File containing LEaP input needed to read in the prepared system + (loadpdb, bond commands for disulfides, etc). +\end_layout + +\begin_layout Description +[runleap +\begin_inset space ~ +\end_inset + +] If specified, CPPTRAJ will attempt to run LEaP directly to generate + a topology and coordinates; should contain the appropriate 'source' commands for loading the desired + force field parameters. + Will attempt to produce topology .parm7 and coordinates .rst7. +\end_layout + +\begin_layout Description +[skiperrors] If specified, the command will try to ignore any errors encountered. + Can be useful for debugging. +\end_layout + +\begin_layout Description +[nowat] If specified, remove waters from the system. +\end_layout + +\begin_deeper +\begin_layout Description +[watermask +\begin_inset space ~ +\end_inset + +] Mask selecting waters to remove (default ':'). +\end_layout + +\end_deeper +\begin_layout Description +[noh] If specified, strip all hydrogen atoms from the system (recommended). +\end_layout + +\begin_layout Description +[keepaltloc +\begin_inset space ~ +\end_inset + +{|highestocc}] LEaP cannot handle alternate atom locations, so the command + will choose location 'A' by default. + This can be changed to either or the location with the highest occupancy if +\series bold +'highestocc' +\series default + is specified. +\end_layout + +\begin_layout Description +[stripmask +\begin_inset space ~ +\end_inset + +] Mask of atoms to remove from the system. +\end_layout + +\begin_layout Description +[solventresname +\begin_inset space ~ +\end_inset + +] Solvent residue name (default 'HOH'). +\end_layout + +\begin_layout Description +[molmask +\begin_inset space ~ +\end_inset + +] If specified, atoms in will be considered all part of one + molecule. + May be specified multiple times. +\end_layout + +\begin_layout Description +[determinemolmask +\begin_inset space ~ +\end_inset + +] If specified, determine if atoms selected in are in the same + molecule via bonds. +\end_layout + +\begin_layout Standard +Histidine Detection: +\end_layout + +\begin_layout Description +[nohisdetect] Disable renaming of histidine residues based on existing hydrogens. +\end_layout + +\begin_layout Description +[nd1 +\begin_inset space ~ +\end_inset + +] Delta nitrogen atom name (default 'ND1'). +\end_layout + +\begin_layout Description +[ne2 +\begin_inset space ~ +\end_inset + +] Histidine residue name (default 'HIS'). +\end_layout + +\begin_layout Description +[hiename +\begin_inset space ~ +\end_inset + +] Epsilon-protonated histidine name (default 'HIE'). +\end_layout + +\begin_layout Description +[hidname +\begin_inset space ~ +\end_inset + +] Delta-protonated histidine name (default 'HID'). +\end_layout + +\begin_layout Description +[hipname +\begin_inset space ~ +\end_inset + +] Doubly-protonated histidine name (default 'HIP'). +\end_layout + +\begin_layout Standard +Disulfide Handling: +\end_layout + +\begin_layout Description +[nodisulfides] Disable handling of disulfides. +\end_layout + +\begin_layout Description +[existingdisulfides] Only handle disulfides already present; do not search + for additional disulfides. +\end_layout + +\begin_layout Description +[cysmask +\begin_inset space ~ +\end_inset + +] Mask for selecting cysteine residues (default 'CYS'). +\end_layout + +\begin_layout Description +[disulfidecut +\begin_inset space ~ +\end_inset + +] Sulfur to sulfur atom distance cutoff for forming a disulfide (default + 2.5 Ang). +\end_layout + +\begin_layout Description +[newcysname +\begin_inset space ~ +\end_inset + +] Name to change cysteine residues that participate in a disulfide + bond to (default 'CYX'). +\end_layout + +\begin_layout Standard +Sugar Handling: +\end_layout + +\begin_layout Description +[nosugars] Disable handling of sugars. +\end_layout + +\begin_layout Description +[sugarmask +\begin_inset space ~ +\end_inset + +] Mask selecting sugars to be handled. + If not specified the default is all residues defined in +\series bold +resmapfile +\series default +. +\end_layout + +\begin_layout Description +[noc1search] If specified disable search for missing sugar C1 atom bonds. +\end_layout + +\begin_layout Description +[nosplitres] If specified do not attempt to split off functional groups + from sugars into separate residues. +\end_layout + +\begin_layout Description +[resmapfile +\begin_inset space ~ +\end_inset + +] File containing sugar residue/atom name mapping. + Default is '$CPPTRAJHOME/dat/Carbohydrate_PDB_Glycam_Names.txt'. +\end_layout + +\begin_layout Description +[hasglycam] If specified, assume sugars already have GLYCAM residue names; + just check sugar anomer type/configuration/linkage. +\end_layout + +\begin_layout Description +[determinesugarsby +\begin_inset space ~ +\end_inset + +{geometry|name}] Determine whether sugar anomer type/configuration should + be chosen based on sugar geometry (default) or the residue name. + CPPTRAJ will report when a mismatch is detected between the sugar anomer + type/configuration based on geometry and anomer type/configuration based + on the residue name. +\end_layout + +\end_deeper +\begin_layout Standard +This command will prepare a structure (usually from a PDB) for processing + with the Amber program LEaP to generate topology and coordinates files + for MD simulations. +\begin_inset CommandInset citation +LatexCommand citep +key "Roe2022" +literal "true" + +\end_inset + + It will handle things like choosing alternate atom locations, removing + waters/hydrogen atoms from the structure, renaming residues and generating + 'bond' commands for disulfide bonds, change histidine names based on any + existing protonation, and renaming residues/atoms and generating 'bond' + commands for carbohydrates. + The command can also call LEaP directly to generate the parameters once + the structure is prepared. +\end_layout + +\begin_layout Standard +If hydrogen atoms are present in the structure, the command will attempt + a simple and straightforward determination of the protonation state of + any histidine residues based on where hydrogens are bonded, and assign + the appropriate residue name. + The command will also identify any existing disulfide bonds as well as + potential disulfide bonds and generate the corresponding LEaP ‘bond’ commands + which can be applied after the structure is loaded in LEaP. + Potential disulfide bonding atoms can be identified via a user-specifiable + mask expression. +\end_layout + +\begin_layout Standard +By default, sugars will have their residue names changed to those compatible + with the GLYCAM force field based on their anomer type (alpha/beta), configurat +ion (D/L), and linkages (glycosidic and covalent sugar to non-sugar). + Any recognized functional groups that are part of sugar residues (hydroxyl, + acetyl, sulfate, etc) will be split into separate residues as required + by GLYCAM. + If this happens and 'runleap' has not been specified, CPPTRAJ will warn + about any residues/atoms that require charge to be adjusted. + If 'runleap' has not been specified the command will warn about any atoms + that need to have their charges adjusted after LEaP is run. +\end_layout + +\begin_layout Standard +The command will try to report any potential problems that LEaP might encounter. + These include residue names that may be unrecognized (and therefore may + not have parameters), mismatches between detected sugar anomer type/configurati +on and anomer type/configuration based on the sugar residue name, unrecognized + sugar linkages, and so on. + +\end_layout + +\begin_layout Standard +For example, the following input prepares PDB 4zzw for processing with PDB, + putting the proper leap commands in leap.4zzw.in, writing the prepared PDB + to 4zzw.cpptraj.pdb, removing waters and hydrogen atoms, and keeping alternate + atom locations with the highest occupancy: +\end_layout + +\begin_layout LyX-Code +parm 4zzw.pdb +\end_layout + +\begin_layout LyX-Code +loadcrd 4zzw.pdb name MyCrd +\end_layout + +\begin_layout LyX-Code +prepareforleap crdset MyCrd name Final out leap.4zzw.in leapunitname m +\backslash + +\end_layout + +\begin_layout LyX-Code + pdbout 4zzw.cpptraj.pdb nowat noh keepaltloc highestocc +\end_layout + +\begin_layout Subsubsection* +Sugar Residue/Atom Name Mapping File +\end_layout + +\begin_layout Standard +This file controls how CPPTRAJ will name sugars based on sugar form/chirality + linkage. + It consists of three sections separated by a blank line. + The first section defines sugar PDB residue names and how they are mapped + to GLYCAM residue characters: +\end_layout + +\begin_layout LyX-Code +Format: "" +\end_layout + +\begin_layout LyX-Code +Anomer: A=alpha, B=beta +\end_layout + +\begin_layout LyX-Code +Config: D/L +\end_layout + +\begin_layout LyX-Code +RingType: P=pyranose, F=furanose +\end_layout + +\begin_layout LyX-Code +Example: 64K A A D P "alpha-D-arabinopyranose" +\end_layout + +\begin_layout Standard +The second section contains PDB to GLYCAM atom name maps for residues: +\end_layout + +\begin_layout LyX-Code +Format: ,[,] + … +\end_layout + +\begin_layout LyX-Code +If (A=alpha, B=beta) is specified, the atom name map is only valid + for that specific form. +\end_layout + +\begin_layout LyX-Code +Example: V,W,Y C7,C2N O7,O2N C8,CME +\end_layout + +\begin_layout Standard +The third section contains PDB to GLYCAM linkage residue (i.e. + non-sugar residues bonded to sugars) name maps: +\end_layout + +\begin_layout LyX-Code +Format: +\end_layout + +\begin_layout LyX-Code +Example: SER OLS +\end_layout + \begin_layout Subsection reference \end_layout diff --git a/src/Analysis_Hist.cpp b/src/Analysis_Hist.cpp index c2b36f6294..a7ec88a6d8 100644 --- a/src/Analysis_Hist.cpp +++ b/src/Analysis_Hist.cpp @@ -339,14 +339,10 @@ Analysis::RetType Analysis_Hist::Setup(ArgList& analyzeArgs, AnalysisSetup& setu mprintf("\tFree energy in kcal/mol will be calculated from bin populations at %f K.\n",Temp_); if (nativeOut_) mprintf("\tUsing internal routine for output. Data will not be stored on the data set list.\n"); - //if (circular_ || gnuplot_) { - // mprintf("\tWarning: gnuplot and/or circular specified; advanced grace/gnuplot\n"); - // mprintf("\t formatting disabled.\n");*/ - if (circular_) - mprintf("\tcircular: Output coordinates will be wrapped.\n"); - if (gnuplot_ && outfile_ == 0) - mprintf("\tgnuplot: Output will be in gnuplot-readable format.\n"); - //} + if (circular_) + mprintf("\tcircular: Output coordinates will be wrapped.\n"); + if (gnuplot_ && outfile_ == 0) + mprintf("\tgnuplot: Output will be in gnuplot-readable format.\n"); if (normalize_ == NORM_SUM) mprintf("\tnorm: Sum over bins will be normalized to 1.0.\n"); else if (normalize_ == NORM_INT) diff --git a/src/Atom.cpp b/src/Atom.cpp index 0434067da6..bb4b7e1199 100644 --- a/src/Atom.cpp +++ b/src/Atom.cpp @@ -16,7 +16,7 @@ const int Atom::AtomicElementNum_[NUMELEMENTS_] = { 0, 75, 86, 88, 14, 21, 34, 38, 50, 51, 22, 43, 52, 73, 81, 23, 74, 54, 40, - 39, 71, + 39, 71, 62, 0 }; @@ -35,7 +35,7 @@ const char* Atom::AtomicElementName_[NUMELEMENTS_] = { "??", "RE", "RN", "RA", "SI", "SC", "SE", "SR", "SN", "SB", "TI", "TC", "TE", "TA", "TL", "V", "W", "XE", "ZR", - "Y", "LU", + "Y", "LU", "SM", "XP" }; @@ -53,7 +53,7 @@ const double Atom::AtomicElementMass_[NUMELEMENTS_] = { 1.0, 186.207, 222, 226, 28.0855, 44.955912, 78.96, 87.62, 118.710, 121.760, 47.867, 98, 127.60, 180.94788, 204.3833, 50.9415, 183.84, 131.293, 91.224, - 88.90585, 174.9668, + 88.90585, 174.9668, 150.36, 0.0 }; @@ -71,7 +71,7 @@ const double Atom::AtomicElementRadius_[NUMELEMENTS_] = { 1.0, 1.000, 1.000, 1.407, 1.000, 1.000, 1.255, 1.000, 1.000, 1.303, 1.266, 1.745, 1.000, 1.000, 1.000, 1.000, 1.000, 2.019, 2.419, 1.000, 1.000, 1.000, 1.666, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, 1.000, - 1.000, 1.000, 1.000, + 1.000, 1.000, 1.000, 1.850, 0.000 /* extra point has no radius */ }; diff --git a/src/Atom.h b/src/Atom.h index 40233ef33b..57a7f5ada7 100644 --- a/src/Atom.h +++ b/src/Atom.h @@ -6,20 +6,28 @@ /// Hold information for an atom class Atom { public: + /** Recognized atomic elements. This must be kept in sync with: + * AtomicElementNum_ + * AtomicElementName_ + * AtomicElementMass_ + * AtomicElementRadius_ + * NUMELEMENTS_ + * MapAtom::AtomicElementChar + */ enum AtomicElementType { UNKNOWN_ELEMENT = 0, - HYDROGEN, BORON, CARBON, NITROGEN, OXYGEN, FLUORINE, - PHOSPHORUS, SULFUR, CHLORINE, BROMINE, IRON, CALCIUM, - IODINE, MAGNESIUM, COPPER, LITHIUM, POTASSIUM, RUBIDIUM, - CESIUM, ZINC, SODIUM, ALUMINUM, ARGON, ARSENIC, - SILVER, GOLD, ASTATINE, BERYLLIUM, BARIUM, BISMUTH, - CHROMIUM, COBALT, CADMIUM, FRANCIUM, GALLIUM, GERMANIUM, - HELIUM, HAFNIUM, MERCURY, INDIUM, IRIDIUM, KRYPTON, - MANGANESE, MOLYBDENUM, NEON, NICKEL, NIOBIUM, OSMIUM, - PALLADIUM, PLATINUM, LEAD, POLONIUM, RUTHENIUM, RHODIUM, - RHENIUM, RADON, RADIUM, SILICON, SCANDIUM, SELENIUM, - STRONTIUM, TIN, ANTIMONY, TITANIUM, TECHNETIUM, TELLURIUM, - TANTALUM, THALLIUM, VANADIUM, TUNGSTEN, XENON, ZIRCONIUM, - YTTRIUM, LUTETIUM, + HYDROGEN, BORON, CARBON, NITROGEN, OXYGEN, FLUORINE, // 6 + PHOSPHORUS, SULFUR, CHLORINE, BROMINE, IRON, CALCIUM, // 12 + IODINE, MAGNESIUM, COPPER, LITHIUM, POTASSIUM, RUBIDIUM, // 18 + CESIUM, ZINC, SODIUM, ALUMINUM, ARGON, ARSENIC, // 24 + SILVER, GOLD, ASTATINE, BERYLLIUM, BARIUM, BISMUTH, // 30 + CHROMIUM, COBALT, CADMIUM, FRANCIUM, GALLIUM, GERMANIUM, // 36 + HELIUM, HAFNIUM, MERCURY, INDIUM, IRIDIUM, KRYPTON, // 42 + MANGANESE, MOLYBDENUM, NEON, NICKEL, NIOBIUM, OSMIUM, // 48 + PALLADIUM, PLATINUM, LEAD, POLONIUM, RUTHENIUM, RHODIUM, // 54 + RHENIUM, RADON, RADIUM, SILICON, SCANDIUM, SELENIUM, // 60 + STRONTIUM, TIN, ANTIMONY, TITANIUM, TECHNETIUM, TELLURIUM, // 66 + TANTALUM, THALLIUM, VANADIUM, TUNGSTEN, XENON, ZIRCONIUM, // 72 + YTTRIUM, LUTETIUM, SAMARIUM, EXTRAPT }; // Constructors and assignment --------------- @@ -88,7 +96,7 @@ class Atom { /// Determine element from given atomic number. Use mass/name if number < 1. void DetermineElement(int); protected: - static const size_t NUMELEMENTS_ = 76; + static const size_t NUMELEMENTS_ = 77; private: static CPPTRAJ_EXPORT const int AtomicElementNum_[]; static CPPTRAJ_EXPORT const char* AtomicElementName_[]; diff --git a/src/AtomMap.cpp b/src/AtomMap.cpp index 3d0609d2bf..3d3bdd3371 100644 --- a/src/AtomMap.cpp +++ b/src/AtomMap.cpp @@ -89,6 +89,11 @@ void AtomMap::ResetMapping() { } } +// AtomMap::ClearMap() +void AtomMap::ClearMap() { + mapatoms_.clear(); +} + // AtomMap::BondIsRepeated() /** Check if the atomID of the specified atom (bondedAtom) bonded to * is the same as the atomID of any other non-mapped atom bonded to . diff --git a/src/AtomMap.h b/src/AtomMap.h index 4d61aee317..3705fc6aaa 100644 --- a/src/AtomMap.h +++ b/src/AtomMap.h @@ -19,6 +19,8 @@ class AtomMap { int SetupResidue(Topology const&, Frame const&, int); /// Reset any previously set mapping information. void ResetMapping(); + /// Clear the map + void ClearMap(); bool BondIsRepeated(int,int) const; void DetermineAtomIDs(); void MarkAtomComplete(int,bool); diff --git a/src/AtomMask.cpp b/src/AtomMask.cpp index c80bd5064e..480b2fee57 100644 --- a/src/AtomMask.cpp +++ b/src/AtomMask.cpp @@ -107,6 +107,13 @@ int AtomMask::NumAtomsInCommon(AtomMask const& maskIn) const { return int(intersect_end - intersect.begin()); } +/** \return True if atom is in Selected_ array. */ +bool AtomMask::IsSelected(int atomIn) const { + for (std::vector::const_iterator at = Selected_.begin(); at != Selected_.end(); ++at) + if (*at == atomIn) return true; + return false; +} + // AtomMask::AddAtom() /** Attempt to enforce some sorting by looking for the atom in the mask; * as soon as an atom # is found larger than atomIn, insert it at the diff --git a/src/AtomMask.h b/src/AtomMask.h index c1840f317f..76ee8cef55 100644 --- a/src/AtomMask.h +++ b/src/AtomMask.h @@ -52,6 +52,8 @@ class AtomMask : public MaskTokenArray { void InvertMask(); /// \return the number of atoms mask has in common with another mask int NumAtomsInCommon(AtomMask const&) const; + /// \return True if the given at is in the selected array. + bool IsSelected(int) const; /// Add atom to Selected array; assumes atoms will be in order. void AddSelectedAtom(int i) { Selected_.push_back( i ); } /// Add given atom to Selected array diff --git a/src/BondSearch.cpp b/src/BondSearch.cpp index 0287e793b9..475a3e0235 100644 --- a/src/BondSearch.cpp +++ b/src/BondSearch.cpp @@ -353,9 +353,11 @@ int BondSearch::ByResidueSearch(Topology& top, Frame const& frameIn, double offs for (int atom1 = startatom; atom1 != midatom; atom1++) { Atom::AtomicElementType a1Elt = top[atom1].Element(); if (a1Elt==Atom::HYDROGEN) continue; + if (a1Elt == Atom::OXYGEN && top[atom1].Nbonds() > 1) continue; for (int atom2 = midatom; atom2 != stopatom; atom2++) { Atom::AtomicElementType a2Elt = top[atom2].Element(); if (a2Elt==Atom::HYDROGEN) continue; + if (a2Elt == Atom::OXYGEN && top[atom2].Nbonds() > 1) continue; double D2 = DIST2_NoImage(frameIn.XYZ(atom1), frameIn.XYZ(atom2) ); double cutoff2 = GetBondLengthSquared(a1Elt, a2Elt, offset); if (D2 < cutoff2) diff --git a/src/CIFfile.cpp b/src/CIFfile.cpp index 25543d448d..5cd92896e2 100644 --- a/src/CIFfile.cpp +++ b/src/CIFfile.cpp @@ -1,4 +1,5 @@ #include +#include "ArgList.h" #include "CIFfile.h" #include "CpptrajStdio.h" @@ -191,6 +192,24 @@ void CIFfile::DataBlock::ListData() const { } } +/** Append given DataBlock to this one. */ +void CIFfile::DataBlock::Append(DataBlock const& rhs) { + //mprintf("\tAppending into block '%s'\n", dataHeader_.c_str()); + for (Sarray::const_iterator colname = rhs.columnHeaders_.begin(); + colname != rhs.columnHeaders_.end(); ++colname) + columnHeaders_.push_back( *colname ); + for (std::vector::const_iterator rec = rhs.columnData_.begin(); + rec != rhs.columnData_.end(); ++rec) + { + columnData_.push_back(Sarray()); + for (Sarray::const_iterator col = rec->begin(); + col != rec->end(); ++col) + columnData_.back().push_back( *col ); + } + //mprintf("DEBUG: Post append:\n"); + //ListData(); // DEBUG +} + /** \return the index of the specified column, -1 if not present. */ int CIFfile::DataBlock::ColumnIndex(std::string const& headerIn) const { for (Sarray::const_iterator col = columnHeaders_.begin(); @@ -208,6 +227,37 @@ std::string CIFfile::DataBlock::Data(std::string const& idIn) const { return columnData_[colnum].front(); } +// ----------------------------------------------------------------------------- + +/** CONSTRUCTOR */ +CIFfile::CIFdata::CIFdata(std::string const& nameIn) : dataName_(nameIn) {} + +// CIFfile::GetDataBlock() +CIFfile::DataBlock const& CIFfile::CIFdata::GetDataBlock(std::string const& header) const { + CIF_DataType::const_iterator it = cifdata_.find( header ); + if (it == cifdata_.end()) { + //mprinterr("Error: CIF data block '%s' not found.\n", header.c_str()); + return emptyblock; + } + return it->second; +} + +// CIFfile::AddDataBlock() +int CIFfile::CIFdata::AddDataBlock( DataBlock const& block ) { + if (block.Header().empty()) { + mprinterr("Internal Error: Attempting to add empty CIF data block.\n"); + return 1; + } + CIF_DataType::iterator it = cifdata_.find( block.Header() ); + if (it != cifdata_.end()) { + //mprinterr("Error: Duplicate CIF block found: '%s'\n", block.Header().c_str()); + //return 1; + it->second.Append(block); + } else + cifdata_.insert( std::pair(block.Header(), block) ); + return 0; +} + // ----------------------------------------------------------------------------- /// Used to return empty block for GetDataBlock const CIFfile::DataBlock CIFfile::emptyblock = DataBlock(); @@ -238,10 +288,22 @@ int CIFfile::Read(FileName const& fnameIn, int debugIn) { const char* ptr = file_.Line(); mode currentMode = UNKNOWN; while (ptr != 0) { - /// There are 3 places we can be; a data block, a looped data block, - /// or unknown. - if ( currentMode == UNKNOWN ) { - // Are we at a data block yet? + /// There are 4 places we can be; a data_ statement, a data block + /// or a looped data block corresponding to a previous data_ + /// statement, or unknown. + if (strncmp(ptr, "data_", 5) == 0) { + ArgList dataLine(ptr, " \r\n"); + ArgList dataName(dataLine[0], "_"); + if (dataName.Nargs() < 2) { + mprinterr("Error: malformed 'data_' name.\n"); + mprinterr("%s\n", ptr); + return 1; + } + if (debugIn > 0) mprintf("\tGathering data for '%s'\n", dataName[1].c_str()); + data_.push_back(CIFdata(dataName[1])); + ptr = file_.Line(); + } else if ( currentMode == UNKNOWN ) { + // See if we are at a data block yet if (ptr[0] == '_') currentMode = SERIAL; else if ( strncmp(ptr, "loop_", 5) == 0 ) @@ -258,7 +320,7 @@ int CIFfile::Read(FileName const& fnameIn, int debugIn) { } if (debugIn > 1) serial.ListData(); currentMode = UNKNOWN; - if (AddDataBlock( serial )) return 1; + if (data_.back().AddDataBlock( serial )) return 1; } else if ( currentMode == LOOP ) { DataBlock loop; ptr = file_.Line(); @@ -277,35 +339,33 @@ int CIFfile::Read(FileName const& fnameIn, int debugIn) { } if (debugIn > 1) loop.ListData(); currentMode = UNKNOWN; - if (AddDataBlock( loop )) return 1; + if (data_.back().AddDataBlock( loop )) return 1; } } if (debugIn > 0) mprintf("\tCIF file '%s', %i lines.\n", file_.Filename().full(), file_.LineNumber()); + if (data_.size() > 1) + mprintf("\tCIF file contains %zu data entries.\n", data_.size()); return 0; } -// CIFfile::GetDataBlock() -CIFfile::DataBlock const& CIFfile::GetDataBlock(std::string const& header) const { - CIF_DataType::const_iterator it = cifdata_.find( header ); - if (it == cifdata_.end()) { - //mprinterr("Error: CIF data block '%s' not found.\n", header.c_str()); - return emptyblock; - } - return it->second; -} - -// CIFfile::AddDataBlock() -int CIFfile::AddDataBlock( DataBlock const& block ) { - if (block.Header().empty()) { - mprinterr("Internal Error: Attempting to add empty CIF data block.\n"); - return 1; - } - CIF_DataType::const_iterator it = cifdata_.find( block.Header() ); - if (it != cifdata_.end()) { - mprinterr("Error: Duplicate CIF block found: '%s'\n", block.Header().c_str()); - return 1; +/** Vector with DataBlocks corresponding to given header and value. */ +CIFfile::DataBlock const& CIFfile::GetBlockWithColValue( + std::string const& header, + std::string const& col, + std::string const& value) +const +{ + std::vector::const_iterator> ret; + for (std::vector::const_iterator it = data_.begin(); + it != data_.end(); ++it) + { + DataBlock const& tempBlock = it->GetDataBlock( header ); + if (!tempBlock.empty()) { + std::string data = tempBlock.Data( col ); + if (data == value) + return tempBlock; + } } - cifdata_.insert( std::pair(block.Header(), block) ); - return 0; + return emptyblock; } diff --git a/src/CIFfile.h b/src/CIFfile.h index 8be46d2db2..f1b77276e1 100644 --- a/src/CIFfile.h +++ b/src/CIFfile.h @@ -9,51 +9,75 @@ class CIFfile { typedef std::vector Sarray; public: - /// Used to hold CIF data blocks - class DataBlock { - public: - DataBlock() {} - std::string const& Header() const { return dataHeader_; } - bool empty() const { return dataHeader_.empty(); } - int AddHeader(std::string const&); - int AddSerialDataRecord(const char*, BufferedLine&); - int AddLoopColumn(const char*, BufferedLine&); - int AddLoopData(const char*, BufferedLine&); - void ListData() const; - int ColumnIndex(std::string const&) const; - /// \return Serial data for given ID - std::string Data(std::string const&) const; - // Iterators - typedef std::vector::const_iterator data_it; - data_it begin() const { return columnData_.begin(); } - data_it end() const { return columnData_.end(); } - private: - static int ParseData(std::string const&, std::string&, std::string&); - int GetColumnData(int, BufferedLine&, bool); + /// ----- Used to hold CIF data blocks ------- + class DataBlock { + public: + DataBlock() {} + std::string const& Header() const { return dataHeader_; } + bool empty() const { return dataHeader_.empty(); } + int AddHeader(std::string const&); + int AddSerialDataRecord(const char*, BufferedLine&); + int AddLoopColumn(const char*, BufferedLine&); + int AddLoopData(const char*, BufferedLine&); + void Append(DataBlock const&); + void ListData() const; + int ColumnIndex(std::string const&) const; + /// \return Serial data for given ID + std::string Data(std::string const&) const; + // Iterators + typedef std::vector::const_iterator data_it; + data_it begin() const { return columnData_.begin(); } + data_it end() const { return columnData_.end(); } + private: + static int ParseData(std::string const&, std::string&, std::string&); + int GetColumnData(int, BufferedLine&, bool); - std::string dataHeader_; ///< The data header, e.g. '_atom_site' - Sarray columnHeaders_; ///< Column headers, e.g. 'label_atom_id' - std::vector columnData_; ///< Array of column data, e.g.: - /* - ATOM 1 N N . SER A 1 1 ? -2.559 9.064 0.084 1.00 0.00 ? ? ? ? ? ? 1 SER A N 1 - ATOM 2 C CA . SER A 1 1 ? -3.245 8.118 0.982 1.00 0.00 ? ? ? ? ? ? 1 SER A CA 1 - */ - }; + std::string dataHeader_; ///< The data header, e.g. '_atom_site' + Sarray columnHeaders_; ///< Column headers, e.g. 'label_atom_id' + std::vector columnData_; ///< Array of column data, e.g.: + /* + ATOM 1 N N . SER A 1 1 ? -2.559 9.064 0.084 1.00 0.00 ? ? ? ? ? ? 1 SER A N 1 + ATOM 2 C CA . SER A 1 1 ? -3.245 8.118 0.982 1.00 0.00 ? ? ? ? ? ? 1 SER A CA 1 + */ + }; + /// ----- Used to hold CIF data -------------- + class CIFdata { + public: + CIFdata(std::string const&); + /// Add data block to CIF data + int AddDataBlock(DataBlock const&); + /// Get data block with specified header + DataBlock const& GetDataBlock(std::string const&) const; + private: + typedef std::map CIF_DataType; + /// Map block names to DataBlocks + CIF_DataType cifdata_; + /// data_ name + std::string dataName_; + }; + // ------------------------------------------- CIFfile() {} static bool ID_CIF( CpptrajFile& ); int Read(FileName const&,int); /// \return const reference to the specified data block. - DataBlock const& GetDataBlock(std::string const&) const; FileName const& CIFname() const { return file_.Filename(); } + /// Get data from most recently added data set + DataBlock const& GetDataBlock(std::string const&h) const { return data_.back().GetDataBlock(h); } + + DataBlock const& GetBlockWithColValue(std::string const&, std::string const&, + std::string const&) const; + private: - int AddDataBlock(DataBlock const&); + //int AddDataBlock(DataBlock const&); enum mode { UNKNOWN = 0, SERIAL, LOOP }; BufferedLine file_; - typedef std::map CIF_DataType; - CIF_DataType cifdata_; + //typedef std::map CIF_DataType; + //CIF_DataType cifdata_; static const DataBlock emptyblock; + /// Hold all CIF data + std::vector data_; }; #endif diff --git a/src/Chirality.cpp b/src/Chirality.cpp new file mode 100644 index 0000000000..4c44a23fac --- /dev/null +++ b/src/Chirality.cpp @@ -0,0 +1,169 @@ +#include "Chirality.h" +#include "Constants.h" +#include "CpptrajStdio.h" +#include "Frame.h" +#include "Topology.h" +#include "TorsionRoutines.h" +#include +#include // sort + +using namespace Cpptraj; + +/// \return Total priority (i.e. sum of atomic numbers) of atoms bonded to given atom. +static int totalPriority(Topology const& topIn, int atnum, int rnum, + int depth, int tgtdepth, std::vector& Visited) +{ + if (Visited[atnum] || depth == tgtdepth) return 0; + Visited[atnum] = true; + if (topIn[atnum].ResNum() != rnum) { + if (depth == 0) + // Atom in another residue bonded to chiral atom (e.g. O to C1) + return topIn[atnum].AtomicNumber(); + else + // Atom in another residue bonded to atom bonded to chiral atom + return 0; + } + int sum = 0; + Atom const& atom = topIn[atnum]; + for (Atom::bond_iterator bat = atom.bondbegin(); bat != atom.bondend(); ++bat) + sum += topIn[*bat].AtomicNumber() + totalPriority(topIn, *bat, rnum, depth+1, tgtdepth, Visited); + return sum; +} + +/// Used to determine priority of moieties bonded to an atom +class priority_element { + public: + /// CONSTRUCT from atom number and initial priority + priority_element(int a, int p1) : atnum_(a), priority1_(p1), priority2_(-1) {} + /// Set priority 2 + void SetPriority2(int p2) { priority2_ = p2; } + /// \return Atom number + int AtNum() const { return atnum_; } + /// \return Priority 1 + int Priority1() const { return priority1_; } + /// \return Priority 2 + int Priority2() const { return priority2_; } + /// Sort on priority 1, then priority 2 + bool operator<(const priority_element& rhs) const { + if (*this != rhs) { + if (priority1_ == rhs.priority1_) { + return (priority2_ > rhs.priority2_); + } else { + return (priority1_ > rhs.priority1_); + } + } else + return false; + } + /// \return true if priorities are identical + bool operator==(const priority_element& rhs) const { + return (priority1_ == rhs.priority1_) && (priority2_ == rhs.priority2_); + } + /// \return true if priorities are not equal + bool operator!=(const priority_element& rhs) const { + if (priority2_ != rhs.priority2_ || + priority1_ != rhs.priority1_) return true; + return false; + } + private: + int atnum_; + int priority1_; + int priority2_; +}; + + +/** Given an atom that is a chiral center, attempt to calculate a + * torsion that will help determine R vs S. Priorities will be + * assigned to bonded atoms as 1, 2, 3, and optionally 4. The + * torsion will then be calculated as + * 1-2-3-0 + * where 0 is the chiral center. Negative is S, positive is R. + */ +Chirality::ChiralType Chirality::DetermineChirality(double& tors, int atnum, + Topology const& topIn, + Frame const& frameIn, int debugIn) +{ + tors = 0.0; + Atom const& atom = topIn[atnum]; + if (atom.Nbonds() < 3) { + mprinterr("Error: CalcChiralAtomTorsion called for atom %s with less than 3 bonds.\n", + topIn.AtomMaskName(atnum).c_str()); + return ERR; + } + // Calculate a priority score for each bonded atom. + // First just use the atomic number. + if (debugIn > 0) + mprintf("DEBUG: Determining priorities around atom %s\n", topIn.AtomMaskName(atnum).c_str()); + std::vector priority; + for (int idx = 0; idx != atom.Nbonds(); idx++) { + priority.push_back( priority_element(atom.Bond(idx), topIn[atom.Bond(idx)].AtomicNumber()) ); + if (debugIn > 0) + mprintf("DEBUG:\t\t%i Priority for %s is %i\n", idx, topIn.AtomMaskName(atom.Bond(idx)).c_str(), priority.back().Priority1()); + } + // For any identical priorities, need to check who they are bonded to. + for (int idx1 = 0; idx1 != atom.Nbonds(); idx1++) { + for (int idx2 = idx1+1; idx2 != atom.Nbonds(); idx2++) { + if (priority[idx1] == priority[idx2]) { + bool identical_priorities = true; + int depth = 1; + while (identical_priorities) { + if (debugIn > 0) + mprintf("DEBUG: Priority of index %i == %i, depth %i\n", idx1, idx2, depth); + std::vector Visited(topIn.Natom(), false); + Visited[atnum] = true; + priority[idx1].SetPriority2(totalPriority(topIn, atom.Bond(idx1), atom.ResNum(), 0, depth, Visited)); + if (debugIn > 0) + mprintf("DEBUG:\tPriority2 of %i is %i\n", idx1, priority[idx1].Priority2()); + + Visited.assign(topIn.Natom(), false); + Visited[atnum] = true; + priority[idx2].SetPriority2(totalPriority(topIn, atom.Bond(idx2), atom.ResNum(), 0, depth, Visited)); + if (debugIn > 0) + mprintf("DEBUG:\tPriority2 of %i is %i\n", idx2, priority[idx2].Priority2()); + if (priority[idx1] != priority[idx2]) { + identical_priorities = false; + break; + } + if (depth == 10) { + mprinterr("Error: Could not determine priority around '%s'\n", + topIn.AtomMaskName(atnum).c_str()); + return ERR; + } + depth++; + } // END while identical priorities + } + } + } + std::sort(priority.begin(), priority.end()); + if (debugIn > 0) { + mprintf("DEBUG: Sorted by priority:"); + for (std::vector::const_iterator it = priority.begin(); + it != priority.end(); ++it) + mprintf(" %s", topIn.AtomMaskName(it->AtNum()).c_str()); + mprintf("\n"); + } + + tors = Torsion( frameIn.XYZ(priority[0].AtNum()), + frameIn.XYZ(priority[1].AtNum()), + frameIn.XYZ(priority[2].AtNum()), + frameIn.XYZ(atnum) ); + if (debugIn > 0) + mprintf("DEBUG: Torsion around '%s' is %f", topIn.AtomMaskName(atnum).c_str(), tors*Constants::RADDEG); + ChiralType ret; + if (tors < 0) { + ret = IS_S; + if (debugIn > 0) mprintf(" (S)\n"); + } else { + ret = IS_R; + if (debugIn > 0) mprintf(" (R)\n"); + } + return ret; +} + +/** Determine chirality around specified atom. */ +Chirality::ChiralType Chirality::DetermineChirality(int atnum, + Topology const& topIn, + Frame const& frameIn, int debugIn) +{ + double tors; + return DetermineChirality(tors, atnum, topIn, frameIn, debugIn); +} diff --git a/src/Chirality.h b/src/Chirality.h new file mode 100644 index 0000000000..01e02db151 --- /dev/null +++ b/src/Chirality.h @@ -0,0 +1,17 @@ +#ifndef INC_CHIRALITY_H +#define INC_CHIRALITY_H +class Topology; +class Frame; +namespace Cpptraj { +namespace Chirality { + +enum ChiralType { ERR = 0, IS_S, IS_R }; + +/// \return Chirality at specified atom, set torsion value +ChiralType DetermineChirality(double&, int, Topology const&, Frame const&, int); +/// \return Chirality at specified atom +ChiralType DetermineChirality(int, Topology const&, Frame const&, int); + +} +} +#endif diff --git a/src/Cluster/PseudoF.cpp b/src/Cluster/PseudoF.cpp index abc91c7628..fc829d8cb2 100644 --- a/src/Cluster/PseudoF.cpp +++ b/src/Cluster/PseudoF.cpp @@ -78,12 +78,8 @@ double Cpptraj::Cluster::ComputePseudoF(List const& clusters, double& SSRSST, Me "Pseudo-f: Cluster distance to centroid is %.4f\n" "Pseudo-f: Numerator %.4f over denominator %.4f gives %.4f\n", gss, wss, num, den, pseudof); - //if (outfile.IsOpen()) { - // outfile.Printf("#pSF: %f\n", pseudof); - // This calculation taken directly from ptraj - SSRSST = pseudof*(d_nclusters-1)/(d_ntotal-d_nclusters+pseudof*(d_nclusters-1)); - // outfile.Printf("#SSR/SST: %f\n", SSRSST); - //} + // This calculation taken directly from ptraj + SSRSST = pseudof*(d_nclusters-1)/(d_ntotal-d_nclusters+pseudof*(d_nclusters-1)); return pseudof; } diff --git a/src/Command.cpp b/src/Command.cpp index ae5106c50d..480dfb794c 100644 --- a/src/Command.cpp +++ b/src/Command.cpp @@ -264,7 +264,7 @@ void Command::Init() { Command::AddCmd( new Exec_LoadCrd(), Cmd::EXE, 1, "loadcrd" ); Command::AddCmd( new Exec_LoadTraj(), Cmd::EXE, 1, "loadtraj" ); Command::AddCmd( new Exec_PermuteDihedrals(), Cmd::EXE, 1, "permutedihedrals" ); - Command::AddCmd( new Exec_PrepareForLeap(), Cmd::EXE, 1, "prepareforleap" ); // hidden + Command::AddCmd( new Exec_PrepareForLeap(), Cmd::EXE, 1, "prepareforleap" ); Command::AddCmd( new Exec_RotateDihedral(), Cmd::EXE, 1, "rotatedihedral" ); Command::AddCmd( new Exec_SplitCoords(), Cmd::EXE, 1, "splitcoords" ); // TRAJECTORY diff --git a/src/Exec_AddMissingRes.cpp b/src/Exec_AddMissingRes.cpp index 7a3e032c80..cbe2d720e0 100644 --- a/src/Exec_AddMissingRes.cpp +++ b/src/Exec_AddMissingRes.cpp @@ -70,73 +70,8 @@ const mprintf("\n"); } Rlist missingResidues; - BufferedLine infile; - if (infile.OpenFileRead( pdbname )) { - mprinterr("Error: Could not open '%s' for reading.\n", pdbname.c_str()); - return 1; - } - // Loop over lines from PDB - int inMissing = 0; - unsigned int nmissing = 0; - const char* linePtr = infile.Line(); - while (linePtr != 0) { - if (strncmp(linePtr, "REMARK", 6) == 0) - { - ArgList line(linePtr); - if (line.Nargs() > 2) { - if (inMissing == 0) { - // MISSING section not yet encountered. - if (line[0] == "REMARK" && line[1] == "465" && line[2] == "MISSING" && line[3] == "RESIDUES") { - inMissing = 1; - } - } else if (inMissing == 1) { - // In MISSING, looking for start of missing residues - if (line[0] == "REMARK" && line[2] == "M") { - inMissing = 2; - nmissing = 0; - } - } else if (inMissing == 2) { - // Reading MISSING residues - if (line[1] != "465") { - //mprinterr("END REACHED.\n"); // DEBUG - break; - } else { - // This is a missing residue - nmissing++; - // 11111111112222222 - // 012345678901234567890123456 - // REMARK 465 M RES C SSSEQI - std::string const& currentname = line[2]; - char currentchain = linePtr[19]; - // Need to be able to parse out insertion code - char currenticode = linePtr[26]; - int currentres; - if (currenticode == ' ') { - currentres = atoi(line[4].c_str()); - } else { - char numbuf[6]; - std::copy(linePtr+21, linePtr+26, numbuf); - numbuf[5] = '\0'; - currentres = atoi(numbuf); - } - //mprintf("DEBUG: Missing residue %s %i icode= %c chain= %c\n", - // currentname.c_str(), currentres, currenticode, currentchain); - if (std::find(ignoreseq.begin(), ignoreseq.end(), currentname) == ignoreseq.end()) - missingResidues.push_back( Residue(currentname, currentres, currenticode, currentchain) ); - } // END missing residue - } // END inMissing == 2 - } // END nargs > 2 - } // END REMARK - linePtr = infile.Line(); - } // END while linePtr != 0 - infile.CloseFile(); - // DEBUG - for (Rlist::const_iterator it = missingResidues.begin(); it != missingResidues.end(); ++it) - mprintf("DEBUG: Missing residue %s %i icode= %c chain= %c\n", - *(it->Name()), it->OriginalResNum(), it->Icode(), it->ChainId()); - - // Read existing residues from the PDB + // Read existing/missing residues from the PDB ParmFile pdbIn; Topology topIn; if (pdbIn.ReadTopology(topIn, pdbname, ArgList(), debug_)) { @@ -145,6 +80,18 @@ const } topIn.Summary(); + // Place completely missing residues into a list. + for (std::vector::const_iterator res = topIn.MissingRes().begin(); + res != topIn.MissingRes().end(); ++res) + if (std::find(ignoreseq.begin(), ignoreseq.end(), res->Name().Truncated()) == ignoreseq.end()) + missingResidues.push_back( *res ); + + // DEBUG + if (debug_ > 0) + for (Rlist::const_iterator it = missingResidues.begin(); it != missingResidues.end(); ++it) + mprintf("DEBUG: Missing residue %s %i icode= %c chain= %c\n", + *(it->Name()), it->OriginalResNum(), it->Icode(), it->ChainId()); + // Put existing residues into a list ResList.clear(); for (Topology::res_iterator res = topIn.ResStart(); res != topIn.ResEnd(); ++res) @@ -253,7 +200,7 @@ const missingResidues.erase(gapStart, gapEnd); gapStart = gapEnd; } - outfile.Printf("%u missing residues.\n", nmissing); + outfile.Printf("%zu missing residues.\n", topIn.MissingRes().size()); mprintf("Final residues:\n"); for (Rlist::const_iterator it = ResList.begin(); it != ResList.end(); ++it) @@ -264,84 +211,34 @@ const return 0; } -/** Get missing residues from PDB, organize them into "gaps", i.e. +/** Organize missing residues in given topology into "gaps", i.e. * contiguous sequences. */ -int Exec_AddMissingRes::FindGaps(Garray& Gaps, CpptrajFile& outfile, std::string const& pdbname) +int Exec_AddMissingRes::FindGaps(Garray& Gaps, CpptrajFile& outfile, Topology const& topIn) const { - BufferedLine infile; - if (infile.OpenFileRead( pdbname )) { - mprinterr("Error: Could not open '%s' for reading.\n", pdbname.c_str()); - return 1; + for (std::vector::const_iterator res = topIn.MissingRes().begin(); + res != topIn.MissingRes().end(); ++res) + { + int currentres = res->OriginalResNum(); + char currentchain = res->ChainId(); + Pres thisRes(res->Name().Truncated(), currentres, res->Icode(), currentchain); + // Is this the first "gap"? + if (Gaps.empty()) + Gaps.push_back( ResArray(1, thisRes) ); + else { + ResArray& currentGap = Gaps.back(); + if ( currentres - currentGap.back().Onum() > 1 || + currentchain != currentGap.back().Chain() ) + { + // Starting a new "gap" + Gaps.push_back( ResArray(1, thisRes) ); + } else { + // Add to existing "gap" + currentGap.push_back( thisRes ); + } + } } - const char* linePtr = infile.Line(); - int inMissing = 0; - int nmissing = 0; - while (linePtr != 0) { - if (strncmp(linePtr, "REMARK", 6) == 0) - { - ArgList line(linePtr); - if (line.Nargs() > 2) { - if (inMissing == 0) { - // MISSING section not yet encountered. - if (line[0] == "REMARK" && line[1] == "465" && line[2] == "MISSING" && line[3] == "RESIDUES") { - inMissing = 1; - } - } else if (inMissing == 1) { - // In MISSING, looking for start of missing residues - if (line[0] == "REMARK" && line[2] == "M") { - inMissing = 2; - nmissing = 0; - } - } else if (inMissing == 2) { - // Reading MISSING residues - if (line[1] != "465") { - //mprinterr("END REACHED.\n"); // DEBUG - break; - } else { - // This is a missing residue - nmissing++; - // 11111111112222222 - // 012345678901234567890123456 - // REMARK 465 M RES C SSSEQI - std::string const& currentname = line[2]; - char currentchain = linePtr[19]; - // Need to be able to parse out insertion code - char currenticode = linePtr[26]; - int currentres; - if (currenticode == ' ') { - currentres = atoi(line[4].c_str()); - } else { - char numbuf[6]; - std::copy(linePtr+21, linePtr+26, numbuf); - numbuf[5] = '\0'; - currentres = atoi(numbuf); - } - mprintf("DEBUG: Missing residue %s %i icode= %c chain= %c\n", - currentname.c_str(), currentres, currenticode, currentchain); - Pres thisRes(currentname, currentres, currenticode, currentchain); - // Is this the first "gap"? - if (Gaps.empty()) - Gaps.push_back( ResArray(1, thisRes) ); - else { - ResArray& currentGap = Gaps.back(); - if ( currentres - currentGap.back().Onum() > 1 || - currentchain != currentGap.back().Chain() ) - { - // Starting a new "gap" - Gaps.push_back( ResArray(1, thisRes) ); - } else { - // Add to existing "gap" - currentGap.push_back( thisRes ); - } - } - } // END missing residue - } // END inMissing == 2 - } // END nargs > 2 - } // END REMARK - linePtr = infile.Line(); - } // END while linePtr != 0 // Printout for (Garray::const_iterator it = Gaps.begin(); it != Gaps.end(); ++it) { @@ -363,7 +260,7 @@ const if (col > 1) outfile.Printf("\n"); } - outfile.Printf("%i missing residues.\n", nmissing); + outfile.Printf("%zu missing residues.\n", topIn.MissingRes().size()); if (Gaps.empty()) { mprintf("Warning: No gaps found.\n"); } @@ -1400,14 +1297,6 @@ Exec::RetType Exec_AddMissingRes::Execute(CpptrajState& State, ArgList& argIn) } mprintf("\tOutput set: %s\n", dataOut->legend()); - // Find missing residues/gaps in the PDB - Garray Gaps; - if (FindGaps(Gaps, *outfile, pdbname)) { - mprinterr("Error: Finding missing residues failed.\n"); - return CpptrajState::ERR; - } - mprintf("\tThere are %zu gaps in the PDB.\n", Gaps.size()); - // Read in topology ParmFile parmIn; Topology topIn; @@ -1417,6 +1306,14 @@ Exec::RetType Exec_AddMissingRes::Execute(CpptrajState& State, ArgList& argIn) } topIn.Summary(); + // Find missing residues/gaps in the PDB + Garray Gaps; + if (FindGaps(Gaps, *outfile, topIn)) { + mprinterr("Error: Finding missing residues failed.\n"); + return CpptrajState::ERR; + } + mprintf("\tThere are %zu gaps in the PDB.\n", Gaps.size()); + // Set up input trajectory Trajin_Single trajIn; if (trajIn.SetupTrajRead(pdbname, trajArgs, &topIn)) { diff --git a/src/Exec_AddMissingRes.h b/src/Exec_AddMissingRes.h index da1b6223b9..e614d44ebe 100644 --- a/src/Exec_AddMissingRes.h +++ b/src/Exec_AddMissingRes.h @@ -27,7 +27,7 @@ class Exec_AddMissingRes : public Exec { Rlist::iterator FindClosestRes(Rlist&, Residue const&, int&) const; int GetSequenceFromPDB(Rlist& ResList, std::string const&, Narray const&, CpptrajFile&) const; - int FindGaps(Garray&, CpptrajFile&, std::string const&) const; + int FindGaps(Garray&, CpptrajFile&, Topology const&) const; int Minimize(Topology const&, Frame&, CharMask const&) const; int WriteStructure(std::string const&, Topology*, Frame const&, TrajectoryFile::TrajFormatType) const; static void GenerateLinearGapCoords(int, int, Frame&); diff --git a/src/Exec_Change.cpp b/src/Exec_Change.cpp index 2b58fc0c66..78c1701deb 100644 --- a/src/Exec_Change.cpp +++ b/src/Exec_Change.cpp @@ -22,7 +22,8 @@ void Exec_Change::Help() const Exec::RetType Exec_Change::Execute(CpptrajState& State, ArgList& argIn) { // Change type - enum ChangeType { UNKNOWN = 0, RESNAME, CHAINID, ORESNUMS, ICODES, ATOMNAME, ADDBOND, REMOVEBONDS }; + enum ChangeType { UNKNOWN = 0, RESNAME, CHAINID, ORESNUMS, ICODES, + ATOMNAME, ADDBOND, REMOVEBONDS, SPLITRES }; ChangeType type = UNKNOWN; if (argIn.hasKey("resname")) type = RESNAME; @@ -38,6 +39,8 @@ Exec::RetType Exec_Change::Execute(CpptrajState& State, ArgList& argIn) type = ADDBOND; else if (argIn.hasKey("removebonds")) type = REMOVEBONDS; + else if (argIn.hasKey("splitres")) + type = SPLITRES; if (type == UNKNOWN) { mprinterr("Error: No change type specified.\n"); return CpptrajState::ERR; @@ -67,12 +70,43 @@ Exec::RetType Exec_Change::Execute(CpptrajState& State, ArgList& argIn) case ATOMNAME : err = ChangeAtomName(*parm, argIn); break; case ADDBOND : err = AddBond(*parm, argIn); break; case REMOVEBONDS : err = RemoveBonds(State, *parm, argIn); break; + case SPLITRES : err = ChangeSplitRes(*parm, argIn); break; case UNKNOWN : err = 1; // sanity check } if (err != 0) return CpptrajState::ERR; return CpptrajState::OK; } +// Exec_Change::ChangeSplitRes() +int Exec_Change::ChangeSplitRes(Topology& topIn, ArgList& argIn) +const +{ + // New residue name + std::string newname = argIn.GetStringKey("newname"); + if (newname.empty()) { + mprinterr("Error: splitres: No new name specified.\n"); + return 1; + } + // Atoms in residue to split + std::string maskStr = argIn.GetMaskNext(); + if (maskStr.empty()) { + mprinterr("Error: splitres: No mask specified.\n"); + return 1; + } + AtomMask toSplit; + if (toSplit.SetMaskString(maskStr)) return 1; + if (topIn.SetupIntegerMask( toSplit)) return 1; + if (toSplit.None()) { + mprinterr("Error: splitres: No atoms selected.\n"); + return 1; + } + if (topIn.SplitResidue(toSplit, newname)) { + mprinterr("Error: splitres failed.\n"); + return 1; + } + return 0; +} + // Exec_Change::ChangeResidueName() int Exec_Change::ChangeResidueName(Topology& topIn, ArgList& argIn) const diff --git a/src/Exec_Change.h b/src/Exec_Change.h index 5743d32617..5de0e3452c 100644 --- a/src/Exec_Change.h +++ b/src/Exec_Change.h @@ -10,6 +10,7 @@ class Exec_Change : public Exec { DispatchObject* Alloc() const { return (DispatchObject*)new Exec_Change(); } RetType Execute(CpptrajState&, ArgList&); private: + int ChangeSplitRes(Topology&, ArgList&) const; int ChangeResidueName(Topology&, ArgList&) const; int ChangeOresNums(Topology&, ArgList&) const; int ChangeIcodes(Topology&, ArgList&) const; diff --git a/src/Exec_PrepareForLeap.cpp b/src/Exec_PrepareForLeap.cpp index 038264c3c4..ab8ea0fbfc 100644 --- a/src/Exec_PrepareForLeap.cpp +++ b/src/Exec_PrepareForLeap.cpp @@ -1,284 +1,3289 @@ #include "Exec_PrepareForLeap.h" -#include "CpptrajStdio.h" -#include "DistRoutines.h" #include "CharMask.h" -#include "TorsionRoutines.h" +#include "Chirality.h" #include "Constants.h" #include "CpptrajFile.h" -#include +#include "CpptrajStdio.h" +#include "DataSet_Coords_CRD.h" +#include "DistRoutines.h" +#include "LeapInterface.h" +#include "ParmFile.h" +#include "TorsionRoutines.h" +#include "Trajout_Single.h" +#include "StringRoutines.h" // integerToString #include +#include // tolower +#include // sort -// Exec_PrepareForLeap::Help() -void Exec_PrepareForLeap::Help() const +const char* Exec_PrepareForLeap::ringstr_[] = {"pyranose", "furanose", "?"}; +const char* Exec_PrepareForLeap::formstr_[] = {"alpha", "beta", "?"}; +const char* Exec_PrepareForLeap::chirstr_[] = {"D", "L", "?"}; + +// ===== Sugar Class =========================================================== +/** CONSTRUCTOR - Incomplete setup; set anomeric atom as residue first atom + * so that ResNum() works. + */ +Exec_PrepareForLeap::Sugar::Sugar(StatType status, int firstat) : + stat_(status), + ring_oxygen_atom_(-1), + anomeric_atom_(firstat), + ano_ref_atom_(-1), + highest_stereocenter_(-1), + ringType_(UNKNOWN_RING), + isMissingAtoms_(false) +{} + +/** CONSTRUCTOR - Partial setup; ring O, anomeric atom, ring and chain atoms. */ +Exec_PrepareForLeap::Sugar::Sugar(StatType status, int roa, int aa, + Iarray const& RA, Iarray const& CA) : + stat_(status), + ring_oxygen_atom_(roa), + anomeric_atom_(aa), + ano_ref_atom_(-1), + highest_stereocenter_(-1), + ringType_(UNKNOWN_RING), + isMissingAtoms_(true), + ring_atoms_(RA), + chain_atoms_(CA) { - mprintf("\tcrdset [frame <#>] out \n" - "\t[cysmask ] [disulfidecut ] [newcysname ]\n" - "\t[sugarmask ]\n" - "\t[leapunitname ]\n" - ); + if (ring_oxygen_atom_ != -1) { + if (RA.size() == 5) + ringType_ = PYRANOSE; + else if (RA.size() == 4) + ringType_ = FURANOSE; + } +} + +/** CONSTRUCTOR - Set ring atom indices and ring type. */ +Exec_PrepareForLeap::Sugar::Sugar(int roa, int aa, int ara, int hs, + Iarray const& RA, Iarray const& CA, bool isMissing) : + stat_(SETUP_OK), + ring_oxygen_atom_(roa), + anomeric_atom_(aa), + ano_ref_atom_(ara), + highest_stereocenter_(hs), + ringType_(UNKNOWN_RING), + isMissingAtoms_(isMissing), + ring_atoms_(RA), + chain_atoms_(CA) +{ + if (ring_oxygen_atom_ != -1) { + if (RA.size() == 5) + ringType_ = PYRANOSE; + else if (RA.size() == 4) + ringType_ = FURANOSE; + } +} + +/** \return Residue number based on the anomeric carbon atom index. */ +int Exec_PrepareForLeap::Sugar::ResNum(Topology const& topIn) const { + return topIn[anomeric_atom_].ResNum(); +} + +/** Correspond to Sugar::StatType */ +const char* Exec_PrepareForLeap::Sugar::StatTypeStr_[] = { + "OK", "Missing ring oxygen", "Multiple ring oxygens", "Missing chain atoms", + "Missing anomeric reference", "Missing configurational carbon" }; + +/** Print info about the sugar to STDOUT. */ +void Exec_PrepareForLeap::Sugar::PrintInfo(Topology const& topIn) const { + if (NotSet()) { + mprintf("\t%s : Not Set. %s\n", topIn.TruncResNameOnumId(ResNum(topIn)).c_str(), + StatTypeStr_[stat_]); + } else { + mprintf("\t%s : %s\n", topIn.TruncResNameOnumId(ResNum(topIn)).c_str(), + StatTypeStr_[stat_]); + } + //mprintf("\t%s :\n", topIn.TruncResNameOnumId(ResNum(topIn)).c_str()); + if (isMissingAtoms_) + mprintf("\t\tIs missing atoms.\n"); + if (ring_oxygen_atom_ != -1) + mprintf("\t\tRing O : %s\n", topIn.TruncAtomNameNum(ring_oxygen_atom_).c_str()); + if (anomeric_atom_ != -1) + mprintf("\t\tAnomeric C : %s\n", topIn.TruncAtomNameNum(anomeric_atom_).c_str()); + if (ano_ref_atom_ != -1) + mprintf("\t\tAnomeric ref. C : %s\n", topIn.TruncAtomNameNum(ano_ref_atom_).c_str()); + if (highest_stereocenter_ != -1) + mprintf("\t\tConfig. C : %s\n", topIn.TruncAtomNameNum(highest_stereocenter_).c_str()); + mprintf("\t\tNum ring atoms : %u\n", NumRingAtoms()); + static const char* RingPrefixStr[] = { "Hexo", "Pento", "Other" }; + int rpsidx = 2; + if (chain_atoms_.size() == 6) + rpsidx = 0; + else if (chain_atoms_.size() == 5) + rpsidx = 1; + static const char* RingTypeStr[] = { "Pyranose", "Furanose", "Unknown" }; + mprintf("\t\tRing Type : %s%s\n", RingPrefixStr[rpsidx], RingTypeStr[ringType_]); + mprintf("\t\tNon-O Ring atoms :"); + for (Iarray::const_iterator it = ring_atoms_.begin(); it != ring_atoms_.end(); ++it) + mprintf(" %s", topIn.TruncAtomNameNum(*it).c_str()); + mprintf("\n\t\tChain atoms :"); + for (Iarray::const_iterator it = chain_atoms_.begin(); it != chain_atoms_.end(); ++it) + mprintf(" %s", topIn.TruncAtomNameNum(*it).c_str()); + mprintf("\n"); +} + +/** \return Number of ring atoms (including oxygen) */ +unsigned int Exec_PrepareForLeap::Sugar::NumRingAtoms() const { + if (NotSet()) return 0; + return ring_atoms_.size() + 1; +} + +/// \return what oldidx should be according to atomMap +inline static int find_new_idx(int oldidx, std::vector const& atomMap, int at0, int at1) { + for (int newidx = at0; newidx != at1; newidx++) + if (atomMap[newidx] == oldidx) + return newidx; + return -1; +} + +/** Remap internal indices according to given map. */ +void Exec_PrepareForLeap::Sugar::RemapIndices(Iarray const& atomMap, int at0, int at1) { + // Always try the anomeric atom + anomeric_atom_ = find_new_idx(anomeric_atom_, atomMap, at0, at1); + //mprintf("DEBUG: Ring O old = %i ring O new %i\n", ring_oxygen_atom_+1, atomMap[ring_oxygen_atom_]+1); + if (ring_oxygen_atom_ != -1) + ring_oxygen_atom_ = find_new_idx(ring_oxygen_atom_, atomMap, at0, at1); + if (ano_ref_atom_ != -1) + ano_ref_atom_ = find_new_idx(ano_ref_atom_, atomMap, at0, at1); + if (highest_stereocenter_ != -1) + highest_stereocenter_ = find_new_idx(highest_stereocenter_, atomMap, at0, at1); + for (Iarray::iterator it = ring_atoms_.begin(); it != ring_atoms_.end(); ++it) + *it = find_new_idx(*it, atomMap, at0, at1); + for (Iarray::iterator it = chain_atoms_.begin(); it != chain_atoms_.end(); ++it) + *it = find_new_idx(*it, atomMap, at0, at1); +} + +// ===== SugarToken class ====================================================== +/** CONSTRUCTOR */ +Exec_PrepareForLeap::SugarToken::SugarToken() : + form_(UNKNOWN_FORM), + chir_(UNKNOWN_CHIR), + ring_(UNKNOWN_RING) +{} + +/** CONSTRUCTOR - name, glycam code, form, chirality, ring type */ +Exec_PrepareForLeap::SugarToken::SugarToken(std::string const& fn, std::string const& gc, + FormTypeEnum ft, ChirTypeEnum ct, RingTypeEnum rt) : + name_(fn), + glycamCode_(gc), + form_(ft), + chir_(ct), + ring_(rt) +{} + +/** CONSTRUCTOR - ring type */ +Exec_PrepareForLeap::SugarToken::SugarToken(RingTypeEnum rt) : + form_(UNKNOWN_FORM), + chir_(UNKNOWN_CHIR), + ring_(rt) +{} + +/** \return String containing name, glycam code, and form-chirality-ring type. */ +std::string Exec_PrepareForLeap::SugarToken::InfoStr() const { + return std::string("\"" + name_ + "\" " + glycamCode_ + " " + + std::string(formstr_[form_]) + "-" + + std::string(chirstr_[chir_]) + "-" + + std::string(ringstr_[ring_])); +} + +/** Set up from line:
+ * 0 1 2 3 4 5 + * \return Residue name + */ +std::string Exec_PrepareForLeap::SugarToken::SetFromLine(ArgList const& line) { + const char* lineIn = line.ArgLine(); + if (line.Nargs() != 6) { + mprinterr("Error: Expected 6 columns, got %i\n" + "Error: %s\n", line.Nargs(), lineIn); + return std::string(""); + } + name_ = line[5]; + glycamCode_ = line[1]; + if (line[2] == "A") + form_ = ALPHA; + else if (line[2] == "B") + form_ = BETA; + else { + mprinterr("Error: Unrecognized anomer type: %s\n" + "Error: Line: %s\n", line[2].c_str(), lineIn); + return std::string(""); + } + if (line[3] == "D") + chir_ = IS_D; + else if (line[3] == "L") + chir_ = IS_L; + else { + mprinterr("Error: Unrecognized configuration: %s\n" + "Error: Line: %s\n", line[3].c_str(), lineIn); + return std::string(""); + } + if (line[4] == "P") + ring_ = PYRANOSE; + else if (line[4] == "F") + ring_ = FURANOSE; + else { + mprinterr("Error: Unrecognized ring: %s\n" + "Error: Line: %s\n", line[4].c_str(), lineIn); + return std::string(""); + } + + return line[0]; +} +// ============================================================================= + +/** CONSTRUCTOR */ +Exec_PrepareForLeap::Exec_PrepareForLeap() : Exec(COORDS), + errorsAreFatal_(true), + hasGlycam_(false), + useSugarName_(false), + debug_(0) +{ + SetHidden(false); } /// Used to change residue name to nameIn -static inline void ChangeResName(Residue& res, NameType const& nameIn) { +void Exec_PrepareForLeap::ChangeResName(Residue& res, NameType const& nameIn) const { if (res.Name() != nameIn) { - mprintf("\tChanging residue %s to %s\n", *(res.Name()), *nameIn); + if (debug_ > 0) mprintf("\t Changing residue %s to %s\n", *(res.Name()), *nameIn); res.SetName( nameIn ); } } /// Used to change atom name to nameIn -static inline void ChangeAtomName(Atom& atm, NameType const& nameIn) { +void Exec_PrepareForLeap::ChangeAtomName(Atom& atm, NameType const& nameIn) const { if (atm.Name() != nameIn) { - mprintf("\tChanging atom %s to %s\n", *(atm.Name()), *nameIn); + if (debug_ > 0) mprintf("\t Changing atom %s to %s\n", *(atm.Name()), *nameIn); atm.SetName( nameIn ); } } -/// Generate leap bond command for given atoms -void Exec_PrepareForLeap::LeapBond(int at1, int at2, Topology const& topIn, CpptrajFile* outfile) -const +/// Generate leap bond command for given atoms +void Exec_PrepareForLeap::LeapBond(int at1, int at2, Topology const& topIn, CpptrajFile* outfile) +const +{ + outfile->Printf("bond %s.%i.%s %s.%i.%s\n", + leapunitname_.c_str(), topIn[at1].ResNum()+1, *(topIn[at1].Name()), + leapunitname_.c_str(), topIn[at2].ResNum()+1, *(topIn[at2].Name())); +} + +/** If file not present, use a default set of residue names. */ +void Exec_PrepareForLeap::SetPdbResNames() { + //Protein + pdb_res_names_.insert("ACE"); + pdb_res_names_.insert("ALA"); + pdb_res_names_.insert("ARG"); + pdb_res_names_.insert("ASH"); + pdb_res_names_.insert("ASN"); + pdb_res_names_.insert("ASP"); + pdb_res_names_.insert("CYM"); + pdb_res_names_.insert("CYS"); + pdb_res_names_.insert("CYX"); + pdb_res_names_.insert("GLH"); + pdb_res_names_.insert("GLN"); + pdb_res_names_.insert("GLU"); + pdb_res_names_.insert("GLY"); + pdb_res_names_.insert("HIE"); + pdb_res_names_.insert("HIP"); + pdb_res_names_.insert("HIS"); + pdb_res_names_.insert("HYP"); // Recognized by Glycam + pdb_res_names_.insert("ILE"); + pdb_res_names_.insert("LEU"); + pdb_res_names_.insert("LYN"); + pdb_res_names_.insert("LYS"); + pdb_res_names_.insert("MET"); + pdb_res_names_.insert("NME"); + pdb_res_names_.insert("PHE"); + pdb_res_names_.insert("PRO"); + pdb_res_names_.insert("SER"); + pdb_res_names_.insert("THR"); + pdb_res_names_.insert("TRP"); + pdb_res_names_.insert("TYR"); + pdb_res_names_.insert("VAL"); + // DNA + pdb_res_names_.insert("DA"); + pdb_res_names_.insert("DC"); + pdb_res_names_.insert("DG"); + pdb_res_names_.insert("DT"); + // RNA + pdb_res_names_.insert("A"); + pdb_res_names_.insert("C"); + pdb_res_names_.insert("G"); + pdb_res_names_.insert("U"); +} + +/** Load PDB residue names recognized by Amber FFs from file. */ +int Exec_PrepareForLeap::LoadPdbResNames(std::string const& fnameIn) +{ + std::string fname = fnameIn; + if (fnameIn.empty()) { + // Check CPPTRAJHOME + const char* env = getenv("CPPTRAJHOME"); + if (env != 0) { + fname.assign(env); + fname += "/dat/PDB_ResidueNames.txt"; + } + mprintf("Info: Parameter file path from CPPTRAJHOME variable: '%s'\n", fname.c_str()); + } + if (fname.empty()) { + mprintf("Warning: No PDB residue name file specified and/or CPPTRAJHOME not set.\n" + "Warning: Using standard set of PDB residue names.\n"); + SetPdbResNames(); + return 0; + } + mprintf("\tReading PDB residue names from '%s'\n", fname.c_str()); + + CpptrajFile infile; + if (infile.OpenRead(fname)) { + mprinterr("Error: Could not open PDB residue name file.\n"); + return 1; + } + const char* ptr = 0; + while ( (ptr = infile.NextLine()) != 0 ) { + ArgList argline( ptr, " " ); + if (argline.Nargs() > 0) { + if (argline[0][0] != '#') { + pdb_res_names_.insert( argline[0] ); + } + } + } + infile.CloseFile(); + + return 0; +} + +/** Load reduced interal PDB to Glycam map. */ +void Exec_PrepareForLeap::SetGlycamPdbResMap() { + pdb_to_glycam_.insert( PairType("64K", + SugarToken("alpha-D-arabinopyranose", "A", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("AHR", + SugarToken("alpha-L-arabinofuranose", "A", ALPHA, IS_L, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("ARA", + SugarToken("alpha-L-arabinopyranose", "A", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("ARB", + SugarToken("beta-L-arabinopyranose", "A", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("AXR", + SugarToken("methyl alpha-D-arabinofuranoside", "A", ALPHA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("BXX", + SugarToken("beta-D-arabinofuranose", "A", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("BXY", + SugarToken("alpha-D-arabinofuranose", "A", ALPHA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("FUB", + SugarToken("beta-L-arabinofuranose", "A", BETA, IS_L, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("SEJ", + SugarToken("beta-D-arabinopyranose", "A", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("LDY", + SugarToken("alpha-D-lyxopyranose", "D", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("Z4W", + SugarToken("beta-D-lyxopyranose", "D", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("0MK", + SugarToken("beta-L-ribopyranose", "R", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("32O", + SugarToken("beta-L-ribofuranose", "R", BETA, IS_L, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("BDR", + SugarToken("beta-D-ribofuranose", "R", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("RIB", + SugarToken("alpha-D-ribofuranose", "R", ALPHA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("RIP", + SugarToken("beta-D-ribopyranose", "R", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("YYM", + SugarToken("alpha-D-ribopyranose", "R", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("Z6J", + SugarToken("alpha-L-ribofuranose", "R", ALPHA, IS_L, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("HSY", + SugarToken("alpha-L-xylopyranose", "X", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("HSZ", + SugarToken("beta-D-xylopyranose", "X", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("LXC", + SugarToken("beta-L-xylopyranose", "X", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("XYP", + SugarToken("beta-D-xylopyranose", "X", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("XYS", + SugarToken("alpha-D-xylopyranose", "X", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("XYZ", + SugarToken("beta-D-xylofuranose", "X", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("AFD", + SugarToken("alpha-D-allopyranose", "N", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("ALL", + SugarToken("beta-D-allopyranose", "N", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("VDS", + SugarToken("beta-D-allofuranose", "N", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("VDV", + SugarToken("alpha-D-allofuranose", "N", ALPHA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("WOO", + SugarToken("beta-L-allopyranose", "N", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("Z2D", + SugarToken("alpha-L-allopyranose", "N", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("3MK", + SugarToken("beta-L-altropyranose", "E", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("SHD", + SugarToken("alpha-D-altropyranose", "E", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("Z6H", + SugarToken("alpha-L-altropyranose", "E", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GAL", + SugarToken("beta-D-galactopyranose", "L", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GIV", + SugarToken("beta-L-galactopyranose", "L", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GLA", + SugarToken("alpha-D-galactopyranose", "L", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GXL", + SugarToken("alpha-L-galactopyranose", "L", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GZL", + SugarToken("beta-D-galactofuranose", "L", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("BGC", + SugarToken("beta-D-glucopyranose", "G", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GLC", + SugarToken("alpha-D-glucopyranose", "G", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GU4", + SugarToken("2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose", "G", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("MGL", + SugarToken("methyl beta-D-glucopyranoside", "G", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("Z8T", + SugarToken("beta-L-glucopyranose", "G", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("4GL", + SugarToken("alpha-D-gulopyranose", "K", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GL0", + SugarToken("beta-D-gulopyranose", "K", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GUP", + SugarToken("alpha-L-gulopyranose", "K", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("Z8H", + SugarToken("beta-L-gulopyranose", "K", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("BMA", + SugarToken("beta-D-mannopyranose", "M", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("MAN", + SugarToken("alpha-D-mannopyranose", "M", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("A5C", + SugarToken("alpha-L-talofuranose", "T", ALPHA, IS_L, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("SDY", + SugarToken("beta-D-talopyranose", "T", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("ZEE", + SugarToken("beta-L-talopyranose", "T", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("BDF", + SugarToken("beta-D-fructopyranose", "C", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("FRU", + SugarToken("beta-D-fructofuranose", "C", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("LFR", + SugarToken("beta-L-fructofuranose", "C", BETA, IS_L, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("YYJ", + SugarToken("1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose", "C", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("Z9N", + SugarToken("alpha-D-fructofuranose", "C", ALPHA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("PSV", + SugarToken("alpha-D-psicofuranose", "P", ALPHA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("SF6", + SugarToken("alpha-L-psicofuranose", "P", ALPHA, IS_L, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("SF9", + SugarToken("beta-L-psicofuranose", "P", BETA, IS_L, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("TTV", + SugarToken("beta-D-psicofuranose", "P", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("SOE", + SugarToken("alpha-L-sorbopyranose", "B", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("UEA", + SugarToken("beta-D-sorbofuranose", "B", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("T6T", + SugarToken("alpha-D-tagatopyranose", "J", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("FCA", + SugarToken("alpha-D-fucopyranose", "F", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("FCB", + SugarToken("beta-D-fucopyranose", "F", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("FUC", + SugarToken("alpha-L-fucopyranose", "F", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("FUL", + SugarToken("beta-L-fucopyranose", "F", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GYE", + SugarToken("beta-D-fucofuranose", "F", BETA, IS_D, FURANOSE)) ); + pdb_to_glycam_.insert( PairType("MXY", + SugarToken("2-O-methyl-beta-L-fucopyranose", "F", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("MXZ", + SugarToken("2-O-methyl-alpha-L-fucopyranose", "F", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("G6D", + SugarToken("alpha-D-quinovopyranose", "Q", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("YYK", + SugarToken("beta-D-quinovopyranose", "Q", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("RAM", + SugarToken("alpha-L-rhamnopyranose", "H", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("RM4", + SugarToken("beta-L-rhamnopyranose", "H", BETA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("XXR", + SugarToken("alpha-D-rhamnopyranose", "H", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("ADA", + SugarToken("alpha-D-galactopyranuronic acid", "O", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GTR", + SugarToken("beta-D-galactopyranuronic acid", "O", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("BDP", + SugarToken("beta-D-glucopyranuronic acid", "Z", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GCU", + SugarToken("alpha-D-glucopyranuronic acid", "Z", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("GCV", + SugarToken("4-O-methyl-alpha-D-glucopyranuronic acid", "Z", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("IDR", + SugarToken("alpha-L-idopyranuronic acid", "U", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("IDS", + SugarToken("2-O-sulfo-alpha-L-idopyranuronic acid", "U", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("A2G", + SugarToken("2-acetamido-2-deoxy-alpha-D-galactopyranose", "V", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("ASG", + SugarToken("2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose", "V", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("NG6", + SugarToken("2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose", "V", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("NGA", + SugarToken("2-acetamido-2-deoxy-beta-D-galactopyranose", "V", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("YYQ", + SugarToken("2-acetamido-2-deoxy-alpha-L-galactopyranose", "V", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("NAG", + SugarToken("2-acetamido-2-deoxy-beta-D-glucopyranose", "Y", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("NDG", + SugarToken("2-acetamido-2-deoxy-alpha-D-glucopyranose", "Y", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("NGZ", + SugarToken("2-acetamido-2-deoxy-alpha-L-glucopyranose", "Y", ALPHA, IS_L, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("BM3", + SugarToken("2-acetamido-2-deoxy-alpha-D-mannopyranose", "W", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("BM7", + SugarToken("2-acetamido-2-deoxy-beta-D-mannopyranose", "W", BETA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("SIA", + SugarToken("N-acetyl-alpha-neuraminic acid", "S", ALPHA, IS_D, PYRANOSE)) ); + pdb_to_glycam_.insert( PairType("SLB", + SugarToken("N-acetyl-beta-neuraminic acid", "S", BETA, IS_D, PYRANOSE)) ); + // PDB to glycam atom name maps + // 0 - V,W,Y C7,C2N O7,O2N C8,CME + pdb_glycam_name_maps_.push_back(NameMapType()); + pdb_glycam_name_maps_A_.push_back(NameMapType()); + pdb_glycam_name_maps_B_.push_back(NameMapType()); + pdb_glycam_name_maps_.back().insert(NamePairType("C7","C2N")); + pdb_glycam_name_maps_.back().insert(NamePairType("O7","O2N")); + pdb_glycam_name_maps_.back().insert(NamePairType("C8","CME")); + glycam_res_idx_map_.insert( ResIdxPairType( "V", 0 ) ); + glycam_res_idx_map_.insert( ResIdxPairType( "W", 0 ) ); + glycam_res_idx_map_.insert( ResIdxPairType( "Y", 0 ) ); + // 1 - S C10,C5N O10,O5N C11,CME + pdb_glycam_name_maps_.push_back(NameMapType()); + pdb_glycam_name_maps_A_.push_back(NameMapType()); + pdb_glycam_name_maps_B_.push_back(NameMapType()); + pdb_glycam_name_maps_.back().insert(NamePairType("C10","C5N")); + pdb_glycam_name_maps_.back().insert(NamePairType("O10","O5N")); + pdb_glycam_name_maps_.back().insert(NamePairType("C11","CME")); + glycam_res_idx_map_.insert( ResIdxPairType( "S", 1 ) ); + // 2 - H C6,C6M,B + pdb_glycam_name_maps_.push_back(NameMapType()); + pdb_glycam_name_maps_A_.push_back(NameMapType()); + pdb_glycam_name_maps_B_.push_back(NameMapType()); + pdb_glycam_name_maps_B_.back().insert(NamePairType("C6","C6M")); + glycam_res_idx_map_.insert( ResIdxPairType( "H", 2 ) ); + // PDB to glycam linkage residue name maps + pdb_glycam_linkageRes_map_.insert( NamePairType("SER", "OLS") ); + pdb_glycam_linkageRes_map_.insert( NamePairType("THR", "OLT") ); + pdb_glycam_linkageRes_map_.insert( NamePairType("HYP", "OLP") ); + pdb_glycam_linkageRes_map_.insert( NamePairType("ASN", "NLN") ); +} + +/** Load PDB to Glycam residue map from file. */ +int Exec_PrepareForLeap::LoadGlycamPdbResMap(std::string const& fnameIn) +{ + std::string fname = fnameIn; + if (fnameIn.empty()) { + // Check CPPTRAJHOME + const char* env = getenv("CPPTRAJHOME"); + if (env != 0) { + fname.assign(env); + fname += "/dat/Carbohydrate_PDB_Glycam_Names.txt"; + } + mprintf("Info: Parameter file path from CPPTRAJHOME variable: '%s'\n", fname.c_str()); + } + if (fname.empty()) { + mprintf("Warning: No PDB->Glycam file specified and/or CPPTRAJHOME not set.\n" + "Warning: Using only basic PDB residue name recognition.\n"); + SetGlycamPdbResMap(); + return 0; + } + mprintf("\tReading PDB residue name -> Glycam name map from '%s'\n", fname.c_str()); + + CpptrajFile infile; + if (infile.OpenRead(fname)) { + mprinterr("Error: Could not open Glycam residue map file.\n"); + return 1; + } + const char* ptr = 0; + // Describe which section of the file we are in + enum SectionType { PDB_RESMAP_SECTION = 0, PDB_ATOMMAP_SECTION, PDB_LINKAGE_RES_SECTION }; + SectionType section = PDB_RESMAP_SECTION; + while ( (ptr = infile.NextLine()) != 0 ) { + ArgList argline( ptr, " " ); + // Check for section change first + if (argline.Nargs() < 1) { + if (section == PDB_RESMAP_SECTION) { + //mprintf("DEBUG: Section change.\n"); + section = PDB_ATOMMAP_SECTION; + } else if (section == PDB_ATOMMAP_SECTION) { + section = PDB_LINKAGE_RES_SECTION; + } + } else if (argline[0][0] != '#') { + // Skipping comments, read sections + if (section == PDB_RESMAP_SECTION) { + // OLD: "" + // NEW: + SugarToken sToken; + std::string sResName = sToken.SetFromLine(argline); + if (sResName.empty()) { + mprinterr("Error: Could not parse residue map section of '%s'\n", + infile.Filename().full()); + return 1; + } + std::pair ret = + pdb_to_glycam_.insert( PairType(sResName, sToken) ); + if (!ret.second) { + mprinterr("Error: Duplicate residue name '%s' in residue map section of '%s'\n", + sResName.c_str(), infile.Filename().full()); + return 1; + } + } else if (section == PDB_ATOMMAP_SECTION) { + // ... + if (argline.Nargs() < 2) { + mprinterr("Error: Expected at least 2 columns in '%s' atom map section, got %i\n", + infile.Filename().full(), argline.Nargs()); + mprinterr("Error: %s\n", ptr); + return 1; + } + // TODO handle glycam res names with > 1 char + ArgList glycamnames( argline[0], "," ); + if (glycamnames.Nargs() < 1) { + mprinterr("Error: No Glycam names found.\n"); + mprinterr("Error: %s\n", ptr); + return 1; + } + int glycam_map_idx = (int)pdb_glycam_name_maps_.size(); + pdb_glycam_name_maps_.push_back(NameMapType()); + pdb_glycam_name_maps_A_.push_back(NameMapType()); + pdb_glycam_name_maps_B_.push_back(NameMapType()); + NameMapType& currentMap = pdb_glycam_name_maps_.back(); + NameMapType& currentMapA = pdb_glycam_name_maps_A_.back(); + NameMapType& currentMapB = pdb_glycam_name_maps_B_.back(); + for (int col = 1; col < argline.Nargs(); col++) { + ArgList namepair( argline[col], "," ); + NameMapType* currentMapPtr = ¤tMap; + if (namepair.Nargs() == 3) { + // This name mapping is for a particular anomeric form + if (namepair[2] == "A") + currentMapPtr = ¤tMapA; + else if (namepair[2] == "B") + currentMapPtr = ¤tMapB; + else { + mprinterr("Error: For name pair, third arg should only be A or B: %s\n", ptr); + return 1; + } + } else if (namepair.Nargs() != 2) { + mprinterr("Error: Expected only 2 names for name pair, got %i\n", namepair.Nargs()); + mprinterr("Error: %s\n", ptr); + return 1; + } + currentMapPtr->insert( NamePairType(NameType(namepair[0]), NameType(namepair[1])) ); + } // END loop over name pair columns + // Map will be for each glycam res + for (ArgList::const_iterator gres = glycamnames.begin(); gres != glycamnames.end(); ++gres) + glycam_res_idx_map_.insert( ResIdxPairType( *gres, glycam_map_idx ) ); + } else if (section == PDB_LINKAGE_RES_SECTION) { + // + if (argline.Nargs() != 2) { + mprinterr("Error: Expected only 2 columns in '%s' linkage res map section, got %i\n", + infile.Filename().full(), argline.Nargs()); + mprinterr("Error: %s\n", ptr); + } + pdb_glycam_linkageRes_map_.insert( NamePairType(NameType(argline[0]), + NameType(argline[1])) ); + } + } // END not comment + } // END loop over file + infile.CloseFile(); + + return 0; +} + +// ----------------------------------------------------------------------------- +/// Recursive function for finding and recording all carbons +static void Find_Carbons(int atm, Topology const& topIn, std::vector& Visited, + std::vector& remainingChainCarbons) +{ + remainingChainCarbons.push_back( atm ); + Visited[atm] = true; + // Follow all carbons bonded to this atom + for (Atom::bond_iterator bat = topIn[atm].bondbegin(); bat != topIn[atm].bondend(); ++bat) + { + if (topIn[*bat].Element() == Atom::CARBON && !Visited[*bat]) { + Find_Carbons( *bat, topIn, Visited, remainingChainCarbons ); + } + } +} + +/// \return True if the given tgt atom is in the given array +static inline bool AtomIsInArray(std::vector const& RingAtoms, int tgt) +{ + for (std::vector::const_iterator it = RingAtoms.begin(); it != RingAtoms.end(); ++it) + if (*it == tgt) return true; + return false; +} + +/// \return Position of given tgt atom in the array (if it is in the given array) +static inline int AtomIdxInArray(std::vector const& ChainAtoms, int tgt) +{ + for (std::vector::const_iterator it = ChainAtoms.begin(); it != ChainAtoms.end(); ++it) + if (*it == tgt) + return (int)(it - ChainAtoms.begin()); + return -1; +} + +/** Find remaining non-ring carbons in chain starting from ring end atom. */ +int Exec_PrepareForLeap::FindRemainingChainCarbons(Iarray& remainingChainCarbons, + int start_c, Topology const& topIn, int rnum, + Iarray const& RingAtoms) +const +{ + Residue const& res = topIn.Res(rnum); + std::vector Visited(topIn.Natom(), true); + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) + if (!AtomIsInArray(RingAtoms, at)) + Visited[at] = false; + + for (Atom::bond_iterator bat = topIn[start_c].bondbegin(); + bat != topIn[start_c].bondend(); + ++bat) + { + if ( !Visited[*bat] && topIn[*bat].Element() == Atom::CARBON ) + Find_Carbons(*bat, topIn, Visited, remainingChainCarbons); + } + return 0; +} + +/// Recursive function for following bonds of an atom to a target atom +static void FollowBonds(int atm, Topology const& topIn, int idx, std::vector& ring_atoms, int tgt_atom, std::vector& Visited, bool& found) +{ + Visited[atm] = true; + int rnum = topIn[atm].ResNum(); + //for (int i = 0; i != idx; i++) // DEBUG + // mprintf("\t"); // DBEUG + //mprintf("At atom %s\n", topIn.ResNameNumAtomNameNum(atm).c_str()); // DEBUG + ring_atoms[idx] = atm; + // Assume we have started at the target atom + if (idx > 0 && atm == tgt_atom) { + found = true; + return; + } + // Follow all atoms bonded to this atom + for (Atom::bond_iterator bat = topIn[atm].bondbegin(); bat != topIn[atm].bondend(); ++bat) + { + if (topIn[*bat].ResNum() == rnum && + topIn[*bat].Element() == Atom::CARBON && + !Visited[*bat]) + { + FollowBonds( *bat, topIn, idx+1, ring_atoms, tgt_atom, Visited, found ); + if (found) return; + } + } +} + +// ----------------------------------------------- +/** Determine torsion around the anomeric carbon. */ +int Exec_PrepareForLeap::CalcAnomericTorsion(double& torsion, + int anomeric_atom, int ring_oxygen_atom, + int rnum, + Iarray const& RingAtoms, + Topology const& topIn, Frame const& frameIn) +const +{ + if (debug_ > 0) { + mprintf("\t Anomeric carbon : %s\n", topIn.ResNameNumAtomNameNum(anomeric_atom).c_str()); + mprintf("\t Ring oxygen atom : %s\n", topIn.ResNameNumAtomNameNum(ring_oxygen_atom).c_str()); + } + int anomeric_atom_X = -1; + int anomeric_atom_C = -1; + // By definition the anomeric atom should be the first ring atom TODO catch size==1? + anomeric_atom_C = RingAtoms[1]; + if (anomeric_atom_C == -1) { + mprinterr("Error: Next ring atom after anomeric C could not be identified.\n"); + return 1; + } + if (debug_ > 0) + mprintf("\t Anomeric C ring substituent : %s\n", + topIn.ResNameNumAtomNameNum(anomeric_atom_C).c_str()); + // Get the substituent of the anomeric C (e.g. C1) that is a non-ring atom, non hydrogen + for ( Atom::bond_iterator bat = topIn[anomeric_atom].bondbegin(); + bat != topIn[anomeric_atom].bondend(); + ++bat ) + { + if ( *bat != ring_oxygen_atom && + topIn[*bat].Element() != Atom::HYDROGEN && + !AtomIsInArray(RingAtoms, *bat) ) + { + if (anomeric_atom_X != -1) { + // If there are two non-ring, non-hydrogen substituents, prioritize + // the one that is part of this residue. + bool bat_in_res = (topIn[*bat].ResNum() == rnum); + bool X_in_res = (topIn[anomeric_atom_X].ResNum() == rnum); + if ( (bat_in_res && X_in_res) || (!bat_in_res && !X_in_res) ) { + // Both in or both out of residue. Choose based on atomic number. + if (topIn[*bat].AtomicNumber() == topIn[anomeric_atom_X].AtomicNumber()) { + mprinterr("Error: Two potential substituents for anomeric carbon: %s and %s\n", + topIn.ResNameNumAtomNameNum(*bat).c_str(), + topIn.ResNameNumAtomNameNum(anomeric_atom_X).c_str()); + return 1; + } else if (topIn[*bat].AtomicNumber() > topIn[anomeric_atom_X].AtomicNumber()) { + anomeric_atom_X = *bat; + } + } else if (bat_in_res) { + anomeric_atom_X = *bat; + } + } else + anomeric_atom_X = *bat; + } + } + + if (anomeric_atom_X == -1) { + // If the Cx (C1 substituent, usually a different residue) index is + // not found this usually means missing inter-residue bond. + // Alternatively, this could be an isolated sugar missing an -OH + // group, so make this non-fatal. + mprintf("Warning: Anomeric C non-ring substituent could not be identified.\n"); + // "Warning: This can happen if the sugar is bonded to something that\n" + // "Warning: is missing, e.g. a -OH group. In that case the coordinates\n" + // "Warning for the missing atoms may need to be generated.\n"); + return -1; + } + if (debug_ > 0) + mprintf("\t Anomeric X substituent : %s\n", + topIn.ResNameNumAtomNameNum(anomeric_atom_X).c_str()); + + torsion = Torsion( frameIn.XYZ(ring_oxygen_atom), frameIn.XYZ(anomeric_atom), + frameIn.XYZ(anomeric_atom_C), frameIn.XYZ(anomeric_atom_X) ); + if (debug_ > 0) + mprintf("DEBUG: Anomeric torsion %s-%s-%s-%s= %f\n", + *(topIn[ring_oxygen_atom].Name()), + *(topIn[anomeric_atom].Name()), + *(topIn[anomeric_atom_C].Name()), + *(topIn[anomeric_atom_X].Name()), + torsion * Constants::RADDEG); + return 0; +} + +/** Determine torsion around anomeric reference carbon. */ +int Exec_PrepareForLeap::CalcAnomericRefTorsion(double& torsion, + int ano_ref_atom, int ring_oxygen_atom, + int ring_end_atom, Iarray const& RingAtoms, + Topology const& topIn, Frame const& frameIn) +const +{ + if (debug_ > 0) + mprintf("\t Anomeric ref carbon : %s\n", + topIn.ResNameNumAtomNameNum(ano_ref_atom).c_str()); + // ano_ref_atom_Y + // | + // ano_ref_atom + // | | + // ano_ref_atom_0 ano_ref_atom_1 + int ano_ref_atom_Y = -1; + int ano_ref_atom_0 = -1; + int ano_ref_atom_1 = -1; + // This will be the index of the anomeric atom in the RingAtoms array + int ar_index = -1; + // Find ring atom that precedes the anomeric reference atom TODO catch size==1? + for (unsigned int idx = 1; idx != RingAtoms.size(); idx++) { + if (RingAtoms[idx] == ano_ref_atom) { + ar_index = (int)idx; + ano_ref_atom_0 = RingAtoms[idx-1]; + break; + } + } + if (ano_ref_atom_0 == -1) { + mprinterr("Error: Anomeric reference ring C previous ring atom could not be identified.\n"); + return 1; + } + if (debug_ > 0) + mprintf("\t Anomeric reference previous ring atom : %s\n", + topIn.ResNameNumAtomNameNum(ano_ref_atom_0).c_str()); + // If the anomeric reference atom is the ring end atom then ano_ref_atom_1 + // is the ring oxygen. + if (ano_ref_atom == ring_end_atom) { + ano_ref_atom_1 = ring_oxygen_atom; + } else { + // Anomeric reference atom is somewhere before the ring end atom. + ano_ref_atom_1 = RingAtoms[ar_index+1]; + } + if (debug_ > 0) + mprintf("\t Anomeric reference next atom : %s\n", + topIn.ResNameNumAtomNameNum(ano_ref_atom_1).c_str()); + // Get non-hydrogen substituent of anomeric ref (e.g. C5) that + // is not part of the ring (e.g. C6). + for ( Atom::bond_iterator bat = topIn[ano_ref_atom].bondbegin(); + bat != topIn[ano_ref_atom].bondend(); + ++bat ) + { + if ( *bat != ring_oxygen_atom && + topIn[*bat].Element() != Atom::HYDROGEN && + !AtomIsInArray(RingAtoms, *bat) ) + { + if (ano_ref_atom_Y != -1) { + mprinterr("Error: Two potential non-ring substituents for anomeric ref: %s and %s\n", + topIn.ResNameNumAtomNameNum(*bat).c_str(), + topIn.ResNameNumAtomNameNum(ano_ref_atom_Y).c_str()); + return 1; + } + ano_ref_atom_Y = *bat; + } + } + if (ano_ref_atom_Y == -1) { + mprinterr("Error: Anomeric reference Y substituent could not be identified.\n"); + return 1; + } + if (debug_ > 0) + mprintf("\t Anomeric reference substituent : %s\n", + topIn.ResNameNumAtomNameNum(ano_ref_atom_Y).c_str()); + + torsion = Torsion( frameIn.XYZ(ano_ref_atom_0), frameIn.XYZ(ano_ref_atom), + frameIn.XYZ(ano_ref_atom_1), frameIn.XYZ(ano_ref_atom_Y) ); + if (debug_ > 0) + mprintf("DEBUG: Anomeric reference torsion %s-%s-%s-%s= %f\n", + *(topIn[ano_ref_atom_0].Name()), + *(topIn[ano_ref_atom].Name()), + *(topIn[ano_ref_atom_1].Name()), + *(topIn[ano_ref_atom_Y].Name()), + torsion * Constants::RADDEG); + return 0; +} + +/** Determine torsion around the configurational carbon. + * Calculate torsion around config. carbon C as: + * C0-C-Z-C1 + * where C0 is the carbon preceding C in the chain, C1 is the carbon + * after C in the chain, and Z is the non-hydrogen substituent of C + * with highest priority. Do it this way to be consistent with how + * CalcAnomericRefTorsion orders the atoms. + */ +int Exec_PrepareForLeap::CalcConfigCarbonTorsion(double& torsion, int config_carbon, + Iarray const& carbon_chain, + Topology const& topIn, + Frame const& frameIn) +const +{ + int atom_c0 = -1; + int atom_c1 = -1; + int atom_z = -1; + // Get c0 and c1 + int c_idx = AtomIdxInArray(carbon_chain, config_carbon); + if (c_idx < 1) { + mprinterr("Error: Could not determine carbon before config. C '%s'\n", + topIn.ResNameNumAtomNameNum(config_carbon).c_str()); + return 1; + } + atom_c0 = carbon_chain[c_idx-1]; + if ((unsigned int)c_idx+1 >= carbon_chain.size()) { + mprinterr("Error: Could not determine carbon after config. C '%s'\n", + topIn.ResNameNumAtomNameNum(config_carbon).c_str()); + return 1; + } + atom_c1 = carbon_chain[c_idx+1]; + + for (Atom::bond_iterator bat = topIn[config_carbon].bondbegin(); + bat != topIn[config_carbon].bondend(); ++bat) + { + if (topIn[*bat].Element() != Atom::HYDROGEN && + !AtomIsInArray(carbon_chain, *bat)) + { + if (atom_z == -1) + atom_z = *bat; + else if (topIn[*bat].AtomicNumber() > topIn[atom_z].AtomicNumber()) + atom_z = *bat; + } + } + if (atom_z == -1) { + mprinterr("Error: Could not determine substituent for config. C '%s'\n", + topIn.ResNameNumAtomNameNum(config_carbon).c_str()); + return 1; + } + + torsion = Torsion( frameIn.XYZ(atom_c0), + frameIn.XYZ(config_carbon), + frameIn.XYZ(atom_z), + frameIn.XYZ(atom_c1) ); + if (debug_ > 0) + mprintf("DEBUG: Config. C torsion %s-%s-%s-%s= %f\n", + *(topIn[atom_c0].Name()), + *(topIn[config_carbon].Name()), + *(topIn[atom_z].Name()), + *(topIn[atom_c1].Name()), + torsion*Constants::RADDEG); + return 0; +} + +// ----------------------------------------------- +/** \return true if residue is on the list of residues with missing heteroatoms. */ +static bool res_missing_het(int rnum, Topology const& topIn) { + Residue const& res = topIn.Res(rnum); + //mprintf("DEBUG: TGT %s %i '%c' '%c'\n", *(res.Name()), res.OriginalResNum(), res.Icode(), res.ChainId()); + for (std::vector::const_iterator het = topIn.MissingHet().begin(); + het != topIn.MissingHet().end(); ++het) + { + //mprintf("DEBUG: HET %s %i '%c' '%c'\n", *(het->Name()), het->OriginalResNum(), het->Icode(), het->ChainId()); + if ( het->OriginalResNum() == res.OriginalResNum() && + het->Icode() == res.Icode() && + het->ChainId() == res.ChainId() && + het->Name() == res.Name() ) + return true; + } + return false; +} + +/** Identify sugar oxygen, anomeric and ref carbons, and ring atoms. */ +Exec_PrepareForLeap::Sugar Exec_PrepareForLeap::IdSugarRing(int rnum, Topology const& topIn) +const +{ + Residue const& res = topIn.Res(rnum); + bool residue_missing_atoms = res_missing_het(rnum, topIn); + if (residue_missing_atoms) + mprintf("\tResidue '%s' is missing atoms.\n", topIn.TruncResNameOnumId(rnum).c_str()); + + // Determine candidates for ring oxygen atoms. + Iarray potentialRingStartAtoms; + // This array will hold the 2 flanking carbons for potential ring oxygen atoms. + std::vector> ringAtomCarbons; + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) + { + Atom const& currentAtom = topIn[at]; + // Try to identify the sugar ring oxygen. Candidate atoms are oxygens + // bonded to two carbon atoms in the same residue. + if (currentAtom.Element() == Atom::OXYGEN) { + if (currentAtom.Nbonds() > 1) { + Iarray c_atoms; + for (Atom::bond_iterator bat = currentAtom.bondbegin(); + bat != currentAtom.bondend(); ++bat) + { + if (topIn[*bat].Element() == Atom::CARBON && + topIn[*bat].ResNum() == rnum) + c_atoms.push_back( *bat ); + } + if ( c_atoms.size() == 2 ) { + potentialRingStartAtoms.push_back( at ); + ringAtomCarbons.push_back( std::pair(c_atoms[0], c_atoms[1]) ); + } + } + } + } + + if (potentialRingStartAtoms.empty()) { + mprintf("Warning: Ring oxygen could not be identified for %s\n", + topIn.TruncResNameOnumId(rnum).c_str()); + return Sugar(Sugar::MISSING_O, res.FirstAtom()); + } + + // Use the previously-set up AtomMap to help determine stereocenters + std::vector atomIsChiral; + atomIsChiral.reserve( res.NumAtoms() ); + // Since we cannot be certain there will be hydrogens, cannot rely + // on the AtomMap chiral designations (which assumes hydrogens). + // Make a chiral center a carbon with at least 3 bonds, all must be + // to different kinds of atoms. + int resat = res.FirstAtom(); + for (int iat = 0; iat != res.NumAtoms(); iat++, resat++) + { + bool chiral = false; + if (topIn[resat].Element() == Atom::CARBON && topIn[resat].Nbonds() > 2) { + if (debug_ > 0) + mprintf("DEBUG: Atom '%s' potential chiral\n", topIn.TruncResAtomNameNum(resat).c_str()); + chiral = true; + for (Atom::bond_iterator bat1 = topIn[resat].bondbegin(); + bat1 != topIn[resat].bondend(); ++bat1) + { + std::string unique1 = myMap_[*bat1].Unique(); + for (Atom::bond_iterator bat2 = bat1 + 1; bat2 != topIn[resat].bondend(); ++bat2) + { + std::string unique2 = myMap_[*bat2].Unique(); + if (unique1 == unique2) { + // At least two of the atoms bonded to this atom look the same. Not chiral. + if (debug_ > 1) + mprintf("DEBUG: unique strings match %s='%s' %s='%s'\n", *(topIn[*bat1].Name()), unique1.c_str(), *(topIn[*bat2].Name()), unique2.c_str()); + chiral = false; + break; + } + } // END inner loop over bonded atoms + if (!chiral) break; + } // END outer loop over bonded atoms + } // END atom is carbon with > 2 bonds + + atomIsChiral.push_back( chiral ); + if (debug_ > 0) + mprintf("DEBUG: Atom '%s' isChiral= %i\n", + topIn.TruncResAtomNameNum(resat).c_str(), + (int)atomIsChiral.back()); + } + + // Using the potential ring start atoms, see if we can actually complete + // a ring. Identify important atoms as well. + // This will indicate ring direction +// int ring_direction = 0; + // Ring end atom is the last atom in the ring + int ring_end_atom = -1; + // The anomeric carbon is the carbon that was part of the carbonyl group + // in the straight chain. It is therefore typically the carbon with fewer + // bonds to other carbons. + int anomeric_atom = -1; // e.g. C1 + // The anomeric reference carbon is the stereocenter farthest from the + // anomeric carbon in the ring. + int ano_ref_atom = -1; // e.g. C5 + // Ring oxygen atom + int ring_oxygen_atom = -1; // e.g. O5 + // This will hold the index of the highest stereocenter, e.g. C5 + int highest_stereocenter = -1; + // This will hold ring atoms, not including the ring oxygen. + std::vector Ring_Atoms; + // This will hold carbon chain atoms starting from the anomeric carbon + Iarray carbon_chain; + + // Out of the potential ring start atoms, see which ones are actually + // part of a ring. Potential ring start atoms only have 2 bonds, + // each one to a carbon. + int ring_atom_idx = -1; + std::vector>::iterator catoms = ringAtomCarbons.begin(); + for (Iarray::const_iterator ringat = potentialRingStartAtoms.begin(); + ringat != potentialRingStartAtoms.end(); + ++ringat, ++catoms) + { + if (debug_ > 0) + mprintf("DEBUG: Ring start '%s'\n", topIn.ResNameNumAtomNameNum(*ringat).c_str()); + // Mark all atoms as visited except this residue (minus the ring start). + std::vector Visited( topIn.Natom(), true ); + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) + if (at != *ringat) + Visited[at] = false; + Iarray ring_atoms( topIn.Res(rnum).NumAtoms(), -1 ); + // Will be set true if complete ring can be found + bool ring_complete = false; + + // Since we have already established that *ringat is an oxygen bonded + // to two carbons, just start at the first carbon to see if we can + // get to the second carbon. + int c_beg, c_end; + if (catoms->first < catoms->second) { + c_beg = catoms->first; + c_end = catoms->second; + } else { + c_beg = catoms->second; + c_end = catoms->first; + } + // Try to ascertain which carbon might be the anomeric carbon (i.e. the + // carbon that originally started the chain). Tie goes to lower index. + int c_beg_bonds_to_C = 0; + for (Atom::bond_iterator bat = topIn[c_beg].bondbegin(); bat != topIn[c_beg].bondend(); ++bat) + if (topIn[*bat].Element() == Atom::CARBON) + c_beg_bonds_to_C++; + int c_end_bonds_to_C = 0; + for (Atom::bond_iterator bat = topIn[c_end].bondbegin(); bat != topIn[c_end].bondend(); ++bat) + if (topIn[*bat].Element() == Atom::CARBON) + c_end_bonds_to_C++; + if (debug_ > 0) + mprintf("DEBUG:\t(%s bonds to C= %i, %s bonds to C = %i)\n", // DEBUG + topIn.ResNameNumAtomNameNum(c_beg).c_str(), c_beg_bonds_to_C, + topIn.ResNameNumAtomNameNum(c_end).c_str(), c_end_bonds_to_C); + if (c_beg_bonds_to_C <= c_end_bonds_to_C) { + anomeric_atom = c_beg; + ring_end_atom = c_end; +// ring_direction = 1; + } else { + anomeric_atom = c_end; + ring_end_atom = c_beg; +// ring_direction = -1; + } +// mprintf("DEBUG: Potential Ring direction= %i\n", ring_direction); + catoms->first = anomeric_atom; + catoms->second = ring_end_atom; + + FollowBonds(anomeric_atom, topIn, 0, ring_atoms, + ring_end_atom, Visited, ring_complete); + if (debug_ > 0) + mprintf("DEBUG: Potential ring start atom %s, Ring complete = %i", + topIn.ResNameNumAtomNameNum(*ringat).c_str(), (int)ring_complete); + // Create empty array for ring atoms + Ring_Atoms.push_back(Iarray()); + if (ring_complete) { + // Able to complete the cycle. + if (ring_atom_idx == -1) + ring_atom_idx = (int)(ringat - potentialRingStartAtoms.begin()); + else { + mprinterr("Error: Multiple potential ring atoms: %s and %s\n", + topIn.ResNameNumAtomNameNum(potentialRingStartAtoms[ring_atom_idx]).c_str(), + topIn.ResNameNumAtomNameNum(*ringat).c_str()); + return Sugar(Sugar::MULTIPLE_O, res.FirstAtom()); + } + // Place the ring atoms into an array without the terminating -1 + Iarray& RA = Ring_Atoms.back(); + if (debug_ > 0) mprintf(" :"); // DEBUG + for (Iarray::const_iterator it = ring_atoms.begin(); it != ring_atoms.end(); ++it) + { + if (debug_ > 0) mprintf(" %i", *it + 1); + if (*it == -1) break; + RA.push_back( *it ); + } + } + if (debug_ > 0) mprintf("\n"); // DEBUG + } // END loop over potential ring atoms + if (ring_atom_idx == -1) { + mprinterr("Error: Sugar ring oxygen could not be identified.\n"); + return Sugar(Sugar::MISSING_O, res.FirstAtom()); + } + + ring_oxygen_atom = potentialRingStartAtoms[ring_atom_idx]; + anomeric_atom = ringAtomCarbons[ring_atom_idx].first; + ring_end_atom = ringAtomCarbons[ring_atom_idx].second; + Iarray const& RA = Ring_Atoms[ring_atom_idx]; + + // Find anomeric reference atom. Start at ring end and work down to anomeric atom + for (Iarray::const_iterator arat = RA.end() - 1; arat != RA.begin(); --arat) + if (atomIsChiral[*arat - topIn.Res(rnum).FirstAtom()]) { + ano_ref_atom = *arat; + break; + } + + // Get complete chain starting from the anomeric carbon + carbon_chain = RA; + if (FindRemainingChainCarbons(carbon_chain, ring_end_atom, topIn, rnum, RA)) { + mprinterr("Error: Could not find remaining chain carbons.\n"); + return Sugar(Sugar::MISSING_CHAIN, res.FirstAtom()); + } + if (debug_ > 0) { + mprintf("DEBUG: Complete carbon chain (from anomeric carbon):\n"); + for (Iarray::const_iterator it = carbon_chain.begin(); it != carbon_chain.end(); ++it) + mprintf("\t\t%s\n", topIn.ResNameNumAtomNameNum(*it).c_str()); + } + // See if there is chain prior to anomeric carbon + Iarray previous_chain; + if (FindRemainingChainCarbons(previous_chain, anomeric_atom, topIn, rnum, RA)) { + mprinterr("Error: Could not find previous chain carbons.\n"); + return Sugar(Sugar::MISSING_CHAIN, res.FirstAtom()); + } + if (!previous_chain.empty()) { + if (debug_ > 0) { + mprintf("DEBUG: Previous carbon chain (from anomeric carbon):\n"); + for (Iarray::const_iterator it = previous_chain.begin(); it != previous_chain.end(); ++it) + mprintf("\t\t%s\n", topIn.ResNameNumAtomNameNum(*it).c_str()); + } + for (Iarray::const_iterator it = carbon_chain.begin(); it != carbon_chain.end(); ++it) + previous_chain.push_back( *it ); + carbon_chain = previous_chain; + if (debug_ > 0) { + mprintf("DEBUG: Complete carbon chain:\n"); + for (Iarray::const_iterator it = carbon_chain.begin(); it != carbon_chain.end(); ++it) + mprintf("\t\t%s\n", topIn.ResNameNumAtomNameNum(*it).c_str()); + } + } + // Get the index of the highest stereocenter + for (Iarray::const_iterator it = carbon_chain.begin(); it != carbon_chain.end(); ++it) + { + if (atomIsChiral[*it - topIn.Res(rnum).FirstAtom()]) + highest_stereocenter = *it; + } + if (debug_ > 0) + mprintf("DEBUG: Index of highest stereocenter: %s\n", + topIn.ResNameNumAtomNameNum(highest_stereocenter).c_str()); + + if (ano_ref_atom == -1) { + mprinterr("Error: Anomeric reference atom could not be identified.\n"); + return Sugar(Sugar::MISSING_ANO_REF, ring_oxygen_atom, anomeric_atom, RA, carbon_chain); + } + if (highest_stereocenter == -1) { + mprinterr("Error: Highest stereocenter atom could not be identified.\n"); + return Sugar(Sugar::MISSING_CONFIG, ring_oxygen_atom, anomeric_atom, RA, carbon_chain); + } + +// if (!ring_complete || RA.empty() || ring_oxygen_atom == -1) { +// mprinterr("Error: Sugar ring atoms could not be identified.\n"); +// stat = ID_ERR; +// return Sugar(res.FirstAtom()); +// } + if (debug_ > 0) + mprintf("\t Ring oxygen : %s\n", topIn.ResNameNumAtomNameNum(ring_oxygen_atom).c_str()); + return Sugar(ring_oxygen_atom, anomeric_atom, ano_ref_atom, highest_stereocenter, + RA, carbon_chain, residue_missing_atoms); +} + +/** Change PDB atom names in residue to glycam ones. */ +int Exec_PrepareForLeap::ChangePdbAtomNamesToGlycam(std::string const& resCode, Residue const& res, + Topology& topIn, FormTypeEnum form) +const +{ + // Get the appropriate map + ResIdxMapType::const_iterator resIdxPair = glycam_res_idx_map_.find( resCode ); + if (resIdxPair == glycam_res_idx_map_.end()) { + // No map needed for this residue + //mprintf("DEBUG: No atom map for residue '%s'.\n", resCode.c_str()); + return 0; + } + NameMapType const& currentMap = pdb_glycam_name_maps_[resIdxPair->second]; + NameMapType const* currentMapAB; + if (form == ALPHA) + currentMapAB = &(pdb_glycam_name_maps_A_[resIdxPair->second]); + else + currentMapAB = &(pdb_glycam_name_maps_B_[resIdxPair->second]); + // Change PDB names to Glycam ones + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) + { + NameMapType::const_iterator namePair = currentMapAB->find( topIn[at].Name() ); + if (namePair != currentMapAB->end()) + ChangeAtomName( topIn.SetAtom(at), namePair->second ); + else { + namePair = currentMap.find( topIn[at].Name() ); + if (namePair != currentMap.end()) + ChangeAtomName( topIn.SetAtom(at), namePair->second ); + } + } + return 0; +} + +/** Determine if anomeric carbon of furanose is up or down. */ +int Exec_PrepareForLeap::DetermineUpOrDown(SugarToken& stoken, + Sugar const& sugar, + Topology const& topIn, Frame const& frameIn) +const +{ + int cdebug; + if (debug_ > 1) + cdebug = 1; + else + cdebug = 0; + Cpptraj::Chirality::ChiralType ctypeR = Cpptraj::Chirality:: + DetermineChirality(sugar.HighestStereocenter(), + topIn, frameIn, cdebug); + if (ctypeR == Cpptraj::Chirality::ERR) { + mprinterr("Error: Could not determine configuration for furanose.\n"); // TODO warn? + return 1; + } + if (ctypeR == Cpptraj::Chirality::IS_R) + stoken.SetChirality(IS_D); + else + stoken.SetChirality(IS_L); + + Cpptraj::Chirality::ChiralType ctypeA = Cpptraj::Chirality:: + DetermineChirality(sugar.AnomericAtom(), + topIn, frameIn, cdebug); + if (ctypeA == Cpptraj::Chirality::ERR) { + mprinterr("Error: Could not determine chirality around anomeric atom for furanose.\n"); // TODO warn? + return 1; + } + + if (ctypeR == ctypeA) { + // Up, beta + stoken.SetForm(BETA); + } else { + // Down, alpha + stoken.SetForm(ALPHA); + } + return 0; +} + +/** Determine anomeric form of the sugar. */ +int Exec_PrepareForLeap::DetermineAnomericForm(SugarToken& stoken, + Sugar& sugarIn, + Topology const& topIn, Frame const& frameIn) +const +{ + Sugar const& sugar = sugarIn; + // For determining orientation around anomeric carbon need ring + // oxygen atom and next carbon in the ring. + double t_an; +// ChiralRetType ac_chirality = CalcChiralAtomTorsion(t_an, anomeric_atom, topIn, frameIn); +// mprintf("DEBUG: Based on t_an %s chirality is %s\n", +// topIn.TruncResNameOnumId(rnum).c_str(), chiralStr[ac_chirality]); + int ret = CalcAnomericTorsion(t_an, sugar.AnomericAtom(), sugar.RingOxygenAtom(), + sugar.ResNum(topIn), + sugar.RingAtoms(), topIn, frameIn); + if (ret < 0) { + // This means C1 X substituent missing; non-fatal. + sugarIn.SetStatus( Sugar::MISSING_C1X ); + return 1; // TODO return 0? + } else if (ret > 0) { + // Error + return 1; + } + bool t_an_up = (t_an > 0); + + // For determining orientation around anomeric reference carbon need + // previous carbon in the chain and either next carbon or ring oxygen. + double t_ar; +// ChiralRetType ar_chirality = CalcChiralAtomTorsion(t_ar, ano_ref_atom, topIn, frameIn); +// mprintf("DEBUG: Based on t_ar %s chirality is %s\n", +// topIn.TruncResNameOnumId(rnum).c_str(), chiralStr[ar_chirality]); + if (CalcAnomericRefTorsion(t_ar, sugar.AnomericRefAtom(), sugar.RingOxygenAtom(), sugar.RingEndAtom(), + sugar.RingAtoms(), topIn, frameIn)) + { + return 1; + } + bool t_ar_up = (t_ar > 0); + + // If config. C is not the anomeric reference, need the previous + // carbon in the chain, next carbon in the chain, and config. C + // substituent. + double t_cc; + if (sugar.AnomericRefAtom() != sugar.HighestStereocenter()) { + if (CalcConfigCarbonTorsion(t_cc, sugar.HighestStereocenter(), + sugar.ChainAtoms(), topIn, frameIn)) + return 1; + } else + t_cc = t_ar; + bool t_cc_up = (t_cc > 0); + + // Determine index of anomeric atom (typically index 0 but not always). + int aa_idx = AtomIdxInArray(sugar.ChainAtoms(), sugar.AnomericAtom()); + int aa_pos = (aa_idx % 2); + // Determine index of the anomeric reference atom in the chain. + int ar_idx = AtomIdxInArray(sugar.ChainAtoms(), sugar.AnomericRefAtom()); + int cc_idx = AtomIdxInArray(sugar.ChainAtoms(), sugar.HighestStereocenter()); + + // Determine form and chirality. + // May need to adjust definitions based on the positions of the anomeric + // reference and config. atoms in the sequence, which alternates. + if ((ar_idx % 2) != aa_pos) + t_ar_up = !t_ar_up; + if ((cc_idx % 2) != aa_pos) + t_cc_up = !t_cc_up; + + if ( debug_ > 0) { + mprintf("DEBUG: Index of the anomeric reference atom is %i\n", ar_idx); + mprintf("DEBUG: Index of the config. carbon atom is %i\n", cc_idx); + mprintf("DEBUG: t_an_up=%i t_ar_up=%i t_cc_up=%i\n", + (int)t_an_up, (int)t_ar_up, (int)t_cc_up); + } + + // Same side is beta, opposite is alpha. + if (t_an_up == t_ar_up) { + stoken.SetForm(BETA); //form = IS_BETA; + //mprintf("DEBUG: Form is Beta\n"); + } else { + stoken.SetForm(ALPHA); //form = IS_ALPHA; + //mprintf("DEBUG: Form is Alpha\n"); + } + + // By the atom ordering used by CalcAnomericRefTorsion and + // CalcConfigCarbonTorsion, D is a negative (down) torsion. + if (!t_cc_up) + stoken.SetChirality(IS_D); + else + stoken.SetChirality(IS_L); + + return 0; +} + +/// \return Glycam linkage code for given linked atoms +std::string Exec_PrepareForLeap::GlycamLinkageCode(std::set const& linkages, + Topology const& topIn) +const +{ + std::string linkcode; + + // Try to create a link string based on link atom element and position. + // Check for any unknown positions. + std::string linkstr; + for (std::set::const_iterator it = linkages.begin(); it != linkages.end(); ++it) { + if (it->Position() < 1) { + mprinterr("Error: Linkage for atom '%s' has undetermined position in sugar.\n", + topIn.AtomMaskName(it->Idx()).c_str()); + return linkcode; + } + // Carbon is terminal + if (topIn[it->Idx()].Element() == Atom::CARBON) + linkstr.append("T"); + else + linkstr.append( std::string(topIn[it->Idx()].ElementName()) + + integerToString(it->Position()) ); + } + + if (debug_ > 0) + mprintf("DEBUG:\t linkstr= '%s'\n", linkstr.c_str()); + if (linkstr == "T") linkcode = "0"; + else if (linkstr == "O1") linkcode = "1"; + else if (linkstr == "TO2") linkcode = "2"; + else if (linkstr == "O2") linkcode = "2"; // Furanose C2-O2-X + else if (linkstr == "TO3") linkcode = "3"; + else if (linkstr == "TO4") linkcode = "4"; + else if (linkstr == "TO5") linkcode = "5"; + else if (linkstr == "TO6") linkcode = "6"; + else if (linkstr == "TO2O3") linkcode = "Z"; + else if (linkstr == "TO2O4") linkcode = "Y"; + else if (linkstr == "TO2O6") linkcode = "X"; + else if (linkstr == "TO3O4") linkcode = "W"; + else if (linkstr == "TO3O6") linkcode = "V"; + else if (linkstr == "TO4O6") linkcode = "U"; + else if (linkstr == "TO2O3O4") linkcode = "T"; + else if (linkstr == "TO2O3O6") linkcode = "S"; + else if (linkstr == "TO2O4O6") linkcode = "R"; + else if (linkstr == "TO3O4O6") linkcode = "Q"; + else if (linkstr == "TO2O3O4O6") linkcode = "P"; + if (linkcode.empty()) + mprintf("Warning: Could not determine link code for link atoms '%s'.\n", linkstr.c_str()); + return linkcode; +} + +/** Determine linkages for the sugar. Non-sugar residues linked to sugars + * with a recognized linkage will be marked as valid. + */ +std::string Exec_PrepareForLeap::DetermineSugarLinkages(Sugar const& sugar, CharMask const& cmask, + Topology& topIn, ResStatArray& resStatIn, + CpptrajFile* outfile, + std::set& sugarBondsToRemove) +const +{ + int rnum = sugar.ResNum(topIn); + Residue const& res = topIn.SetRes(rnum); + + // If we haven't identified carbon chain atoms we can't determine their + // position and therefore the link code. + if (sugar.ChainAtoms().empty()) { + mprinterr("Error: No chain atoms determined for '%s', cannot determine link positions.\n", + topIn.TruncResNameOnumId(rnum).c_str()); + resStatIn[rnum] = SUGAR_NO_CHAIN_FOR_LINK; + return std::string(""); + } + + // Use set to store link atoms so it is ordered by position + std::set linkages; + + // Bonds to non sugars to be removed since these will confuse tleap + BondArray bondsToRemove; + + // Loop over sugar atoms + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) + { + // Ignore the sugar oxygen and any hydrogen atoms + if (at == sugar.RingOxygenAtom() || + topIn[at].Element() == Atom::HYDROGEN) + continue; + // This will be the index of the carbon that is atom is bonded to (or of this atom itself). + int atomChainPosition = -1; + // Find position in carbon chain + if (topIn[at].Element() == Atom::CARBON) + atomChainPosition = AtomIdxInArray(sugar.ChainAtoms(), at); + if (atomChainPosition == -1) { + // Check if any bonded atoms are in carbon chain + for (Atom::bond_iterator bat = topIn[at].bondbegin(); + bat != topIn[at].bondend(); ++bat) + { + if (topIn[*bat].Element() == Atom::CARBON) { + atomChainPosition = AtomIdxInArray(sugar.ChainAtoms(), *bat); + if (atomChainPosition != -1) break; + } + } + } + + // Check for bonds to other residues + for (Atom::bond_iterator bat = topIn[at].bondbegin(); + bat != topIn[at].bondend(); ++bat) + { + if (topIn[*bat].ResNum() != rnum) { + // This atom is bonded to another residue. + linkages.insert(Link(at, atomChainPosition+1)); + // Check if the other residue is a sugar or not + if (!cmask.AtomInCharMask(*bat)) { + // Atom is bonded to non-sugar residue. + mprintf("\t Sugar %s %s (%i) bonded to non-sugar %s %s (%i) at position %i\n", + topIn.TruncResNameOnumId(rnum).c_str(), *(topIn[at].Name()), rnum+1, + topIn.TruncResNameOnumId(topIn[*bat].ResNum()).c_str(), + *(topIn[*bat].Name()), topIn[*bat].ResNum()+1, atomChainPosition+1); + bondsToRemove.push_back( BondType(at, *bat, -1) ); + // Check if this is a recognized linkage to non-sugar + Residue& pres = topIn.SetRes( topIn[*bat].ResNum() ); + NameMapType::const_iterator lname = pdb_glycam_linkageRes_map_.find( pres.Name() ); + if (lname != pdb_glycam_linkageRes_map_.end()) { + if (debug_ > 0) + mprintf("DEBUG: Link residue name for %s found: %s\n", *(lname->first), *(lname->second)); + ChangeResName( pres, lname->second ); + resStatIn[topIn[*bat].ResNum()] = VALIDATED; + } else if (pres.Name() == "ROH") { + if (debug_ > 0) + mprintf("DEBUG: '%s' is terminal hydroxyl.\n", *(pres.Name())); + resStatIn[topIn[*bat].ResNum()] = VALIDATED; + } else if (pres.Name() == "SO3") { + if (debug_ > 0) + mprintf("DEBUG: '%s' is a sulfate group.\n", *(pres.Name())); + resStatIn[topIn[*bat].ResNum()] = VALIDATED; + } else if (pres.Name() == "MEX") { + if (debug_ > 0) + mprintf("DEBUG: '%s' is a methyl group.\n", *(pres.Name())); + resStatIn[topIn[*bat].ResNum()] = VALIDATED; + } else if (pres.Name() == "OME") { + if (debug_ > 0) + mprintf("DEBUG: '%s' is an O-methyl group.\n", *(pres.Name())); + resStatIn[topIn[*bat].ResNum()] = VALIDATED; + } else { + mprintf("Warning: Unrecognized link residue %s, not modifying name.\n", *pres.Name()); + resStatIn[topIn[*bat].ResNum()] = SUGAR_UNRECOGNIZED_LINK_RES; + } + } else { + // Atom is bonded to sugar residue + mprintf("\t Sugar %s %s bonded to sugar %s %s at position %i\n", + topIn.TruncResNameOnumId(rnum).c_str(), *(topIn[at].Name()), + topIn.TruncResNameOnumId(topIn[*bat].ResNum()).c_str(), + *(topIn[*bat].Name()), atomChainPosition+1); + // Also remove inter-sugar bonds since leap cant handle branching + if (at < *bat) + sugarBondsToRemove.insert( BondType(at, *bat, -1) ); + else + sugarBondsToRemove.insert( BondType(*bat, at, -1) ); + } + } + } // END loop over bonded atoms + + } // END loop over sugar atoms + + // Determine linkage + //if (debug_ > 0) { + mprintf("\t Link atoms:"); + for (std::set::const_iterator it = linkages.begin(); + it != linkages.end(); ++it) + mprintf(" %s(%i)", *(topIn[it->Idx()].Name()), it->Position()); + mprintf("\n"); + //} + std::string linkcode; + if (linkages.empty()) { + mprintf("\t No linkages (may be missing atoms).\n"); + resStatIn[rnum] = SUGAR_NO_LINKAGE; + return linkcode; + } else { + linkcode = GlycamLinkageCode(linkages, topIn); + if (debug_ > 0) mprintf("\t Linkage code: %s\n", linkcode.c_str()); + if (linkcode.empty()) { + mprinterr("Error: Unrecognized sugar linkage.\n"); + resStatIn[rnum] = SUGAR_UNRECOGNIZED_LINKAGE; + return linkcode; + } + } + // Remove bonds to other residues + for (BondArray::const_iterator bnd = bondsToRemove.begin(); + bnd != bondsToRemove.end(); ++bnd) + { + LeapBond(bnd->A1(), bnd->A2(), topIn, outfile); + topIn.RemoveBond(bnd->A1(), bnd->A2()); + } + + return linkcode; +} + +/** Attempt to identify sugar residue, form, and linkages. */ +int Exec_PrepareForLeap::IdentifySugar(Sugar& sugarIn, Topology& topIn, + Frame const& frameIn, CharMask const& cmask, + CpptrajFile* outfile, std::set& sugarBondsToRemove) +{ + Sugar const& sugar = sugarIn; + const std::string sugarName = topIn.TruncResNameOnumId(sugar.ResNum(topIn)); + const std::string resName = topIn.Res(sugar.ResNum(topIn)).Name().Truncated(); + //if (sugar.NotSet()) { + // mprintf("Warning: Sugar %s is not set up. Skipping sugar identification.\n", sugarName.c_str()); + // return 0; // TODO return 1? + //} + + int rnum = sugar.ResNum(topIn); + Residue& res = topIn.SetRes(rnum); + // Try to ID the base sugar type from the input name. + //char resChar = ' '; + + MapType::const_iterator pdb_glycam; + if (!hasGlycam_) { + pdb_glycam = pdb_to_glycam_.find( res.Name() ); + //resChar = pdb_glycam->second; + } else { + mprintf("\tGlycam res: '%s'\n", resName.c_str()); + // Assume residue name is already glycam. Find it. Get sugar from 2nd char. + std::string rChar(1, resName[1]); + // Determine chirality from upper/lowercase + ChirTypeEnum cType = UNKNOWN_CHIR; + if (islower(rChar.front())) + cType = IS_L; + else + cType = IS_D; + // Now force uppercase + rChar.assign( 1, toupper(rChar.front()) ); + std::string fChar(1, resName[2]); + mprintf("DEBUG: Searching for glycam char '%s' '%s'\n", rChar.c_str(), fChar.c_str()); + // Get form from 3rd char + FormTypeEnum fType = UNKNOWN_FORM; + if (fChar == "U" || fChar == "B") + fType = BETA; + else if (fChar == "D" || fChar == "A") + fType = ALPHA; + for (pdb_glycam = pdb_to_glycam_.begin(); pdb_glycam != pdb_to_glycam_.end(); ++pdb_glycam) + if (pdb_glycam->second.GlycamCode() == rChar && + pdb_glycam->second.Form() == fType && + pdb_glycam->second.Chirality() == cType) + break; + } + + if ( pdb_glycam == pdb_to_glycam_.end() ) { + mprinterr("Error: Could not identify sugar from residue name '%s'\n", *res.Name()); + return 1; + } + + mprintf("\tSugar %s %s\n", sugarName.c_str(), pdb_glycam->second.InfoStr().c_str()); + + SugarToken sugarInfo; + int detect_err = 1; + + if (!sugar.NotSet()) { + sugarInfo = SugarToken(sugar.RingType()); + + // Determine alpha or beta and D or L + if (sugarInfo.RingType() == FURANOSE) + detect_err = DetermineUpOrDown(sugarInfo, sugar, topIn, frameIn); + else if (sugarInfo.RingType() == PYRANOSE) + detect_err = DetermineAnomericForm(sugarInfo, sugarIn, topIn, frameIn); + else + detect_err = 1; + } + + if (detect_err != 0) { + // This means there was an issue determining ring type, form, + // chirality, or both. + // Try to fill in info based on the residue name (pdb_glycam->second). + if (sugarInfo.Form() == UNKNOWN_FORM) { + mprintf("Warning: Could not determine anomer type from coordinates.\n"); + if (pdb_glycam->second.Form() == UNKNOWN_FORM) + return 0; + mprintf("Warning: Setting anomer type based on residue name.\n"); + sugarInfo.SetForm( pdb_glycam->second.Form() ); + } + if (sugarInfo.Chirality() == UNKNOWN_CHIR) { + mprintf("Warning: Could not determine configuration from coordinates.\n"); + if (pdb_glycam->second.Chirality() == UNKNOWN_CHIR) + return 0; + mprintf("Warning: Setting configuration based on residue name.\n"); + sugarInfo.SetChirality( pdb_glycam->second.Chirality() ); + } + if (sugarInfo.RingType() == UNKNOWN_RING) { + mprintf("Warning: Could not determine ring type from coordinates.\n"); + if (pdb_glycam->second.RingType() == UNKNOWN_RING) + return 0; + mprintf("Warning: Setting ring type based on residue name.\n"); + sugarInfo.SetRingType( pdb_glycam->second.RingType() ); + } + } + // Warn about form/chirality mismatches. If a mismatch occurs and the sugar + // did not have all atoms present, defer to the name. + if (pdb_glycam->second.Form() != UNKNOWN_FORM && + pdb_glycam->second.Form() != sugarInfo.Form()) + { + mprintf("Warning: '%s' detected anomer type is %s but anomer type based on name is %s.\n", + sugarName.c_str(), formstr_[sugarInfo.Form()], + formstr_[pdb_glycam->second.Form()]); + if (sugarInfo.Form() != UNKNOWN_FORM) + resStat_[rnum] = SUGAR_NAME_MISMATCH; + if (useSugarName_) { + mprintf("\tSetting anomer type based on residue name.\n"); + sugarInfo.SetForm( pdb_glycam->second.Form() ); + } else if (sugar.IsMissingAtoms()) { + mprintf("Warning: Residue was missing atoms; setting anomer type based on residue name.\n"); + sugarInfo.SetForm( pdb_glycam->second.Form() ); + } + } + if (pdb_glycam->second.Chirality() != UNKNOWN_CHIR && + pdb_glycam->second.Chirality() != sugarInfo.Chirality()) + { + mprintf("Warning: '%s' detected configuration is %s but configuration based on name is %s.\n", + sugarName.c_str(), chirstr_[sugarInfo.Chirality()], + chirstr_[pdb_glycam->second.Chirality()]); + if (sugarInfo.Chirality() != UNKNOWN_CHIR) + resStat_[rnum] = SUGAR_NAME_MISMATCH; + if (useSugarName_) { + mprintf("\tSetting configuration based on residue name.\n"); + sugarInfo.SetChirality( pdb_glycam->second.Chirality() ); + } else if (sugar.IsMissingAtoms()) { + mprintf("Warning: Residue was missing atoms; setting configuration based on residue name.\n"); + sugarInfo.SetChirality( pdb_glycam->second.Chirality() ); + } + } + if (pdb_glycam->second.RingType() != UNKNOWN_RING && + pdb_glycam->second.RingType() != sugarInfo.RingType()) + { + mprintf("Warning: '%s' detected ring type is %s but ring type based on name is %s.\n", + sugarName.c_str(), ringstr_[sugarInfo.RingType()], + ringstr_[pdb_glycam->second.RingType()]); + if (sugarInfo.RingType() != UNKNOWN_RING) + resStat_[rnum] = SUGAR_NAME_MISMATCH; + if (useSugarName_) { + mprintf("Setting ring type bsaed on residue name.\n"); + sugarInfo.SetRingType( pdb_glycam->second.RingType() ); + } else if (sugar.IsMissingAtoms()) { + mprintf("Warning: Residue was missing atoms; setting ring type based on residue name.\n"); + sugarInfo.SetRingType( pdb_glycam->second.RingType() ); + } + } + + // Get glycam form string + std::string formStr; + if (sugarInfo.RingType() == PYRANOSE) { + if (sugarInfo.Form() == ALPHA) + formStr = "A"; + else + formStr = "B"; + } else if (sugarInfo.RingType() == FURANOSE) { + if (sugarInfo.Form() == ALPHA) + formStr = "D"; + else + formStr = "U"; + } + // Sanity check + if (formStr.empty()) { + mprinterr("Internal Error: Could not set anomer type string.\n"); + return 1; + } + + mprintf("\t %s detected anomer type is %s(%s)-%s-%s\n", sugarName.c_str(), + formstr_[sugarInfo.Form()], formStr.c_str(), chirstr_[sugarInfo.Chirality()], + ringstr_[sugarInfo.RingType()]); + + // Identify linkages to other residues. + std::string linkcode = DetermineSugarLinkages(sugar, cmask, topIn, resStat_, + outfile, sugarBondsToRemove); + if (linkcode.empty()) { + //resStat_[rnum] = SUGAR_UNRECOGNIZED_LINKAGE; + mprintf("Warning: Determination of sugar linkages failed.\n"); + return 0; + } + + // Change PDB names to Glycam ones + std::string resCode = pdb_glycam->second.GlycamCode(); + if (!hasGlycam_) { + if (ChangePdbAtomNamesToGlycam(resCode, res, topIn, sugarInfo.Form())) + { + mprinterr("Error: Changing PDB atom names to Glycam failed.\n"); + return 1; + } + } + + // Modify residue char to indicate L form if necessary. + // We do this here and not above so as not to mess with the + // linkage determination. + if (sugarInfo.Chirality() == IS_L) { + for (std::string::iterator it = resCode.begin(); it != resCode.end(); ++it) + *it = tolower( *it ); + } + // Set new residue name + NameType newResName( linkcode + resCode + formStr ); + if (!hasGlycam_) { + mprintf("\t Changing %s to Glycam resname: %s\n", + topIn.TruncResNameOnumId(rnum).c_str(), *newResName); + ChangeResName(res, newResName); + } else { + if (newResName.Truncated() != resName) + mprintf("Warning: Detected glycam name '%s' differs from original name '%s'\n", + *newResName, resName.c_str()); + } + if (resStat_[rnum] == UNKNOWN) + resStat_[rnum] = VALIDATED; + return 0; +} + +/** Attempt to find any missing linkages to the anomeric carbon in sugar. */ +int Exec_PrepareForLeap::FindSugarC1Linkages(int rnum1, int c_beg, + Topology& topIn, Frame const& frameIn) +const +{ + Residue const& res1 = topIn.SetRes(rnum1); + // If the anomeric atom is already bonded to another residue, skip this. + for (Atom::bond_iterator bat = topIn[c_beg].bondbegin(); + bat != topIn[c_beg].bondend(); ++bat) + { + if (topIn[*bat].ResNum() != rnum1) { + if (debug_ > 0) + mprintf("\tSugar %s anomeric carbon is already bonded to another residue, skipping.\n", + topIn.TruncResNameOnumId(rnum1).c_str()); + return 0; + } + } + + // residue first atom to residue first atom cutoff^2 + const double rescut2 = 64.0; + // bond cutoff offset + const double offset = 0.2; + // index of atom to be bonded to c_beg + int closest_at = -1; + // distance^2 of atom to be bonded to c_beg + double closest_d2 = -1.0; + + Atom::AtomicElementType a1Elt = topIn[c_beg].Element(); // Should always be C + if (debug_ > 0) + mprintf("DEBUG: Anomeric ring carbon: %s\n", topIn.ResNameNumAtomNameNum(c_beg).c_str()); + // Loop over other residues + for (int rnum2 = 0; rnum2 < topIn.Nres(); rnum2++) + { + if (rnum2 != rnum1) { + Residue const& res2 = topIn.Res(rnum2); + // Ignore solvent residues + if (res2.Name() != solventResName_) { + int at1 = res1.FirstAtom(); + int at2 = res2.FirstAtom(); + // Initial residue-residue distance based on first atoms in each residue + double dist2_1 = DIST2_NoImage( frameIn.XYZ(at1), frameIn.XYZ(at2) ); + if (dist2_1 < rescut2) { + if (debug_ > 1) + mprintf("DEBUG: Residue %s to %s = %f\n", + topIn.TruncResNameOnumId(rnum1).c_str(), topIn.TruncResNameOnumId(rnum2).c_str(), + sqrt(dist2_1)); + // Do the rest of the atoms in res2 to the anomeric carbon + for (; at2 != res2.LastAtom(); ++at2) + { + if (!topIn[c_beg].IsBondedTo(at2)) { + double D2 = DIST2_NoImage( frameIn.XYZ(c_beg), frameIn.XYZ(at2) ); + Atom::AtomicElementType a2Elt = topIn[at2].Element(); + double cutoff2 = Atom::GetBondLength(a1Elt, a2Elt) + offset; + cutoff2 *= cutoff2; + if (D2 < cutoff2) { + if (debug_ > 1) + mprintf("DEBUG: Atom %s to %s = %f\n", + topIn.AtomMaskName(c_beg).c_str(), topIn.AtomMaskName(at2).c_str(), sqrt(D2)); + if (closest_at == -1) { + closest_at = at2; + closest_d2 = D2; + } else if (D2 < closest_d2) { + mprintf("\t Atom %s (%f Ang.) is closer than %s (%f Ang.).\n", + topIn.ResNameNumAtomNameNum(at2).c_str(), sqrt(D2), + topIn.ResNameNumAtomNameNum(closest_at).c_str(), sqrt(closest_d2)); + closest_at = at2; + closest_d2 = D2; + } + //mprintf("\t Adding bond between %s and %s\n", + // topIn.ResNameNumAtomNameNum(c_beg).c_str(), + // topIn.ResNameNumAtomNameNum(at2).c_str()); + //topIn.AddBond(c_beg, at2); + } + } + } // END loop over res2 atoms + } // END res1-res2 distance cutoff + } // END res2 is not solvent + } // END res1 != res2 + } // END res2 loop over other residues + if (closest_at != -1) { + mprintf("\t Adding bond between %s and %s\n", + topIn.ResNameNumAtomNameNum(c_beg).c_str(), + topIn.ResNameNumAtomNameNum(closest_at).c_str()); + topIn.AddBond(c_beg, closest_at); + } + return 0; +} + +/** \return Type of group represented by the atom atIdx. */ +Exec_PrepareForLeap::FunctionalGroupType + Exec_PrepareForLeap::IdFunctionalGroup_Silent(Iarray& selected, int rnum, int atIdx, int linkAtIdx, Topology const& topIn) +const +{ + selected.clear(); + // ----- Sulfur ---------------------- + if (topIn[atIdx].Element() == Atom::SULFUR && + topIn[atIdx].ResNum() == rnum && + topIn[atIdx].Nbonds() == 4) { + //so3_idx = atIdx; + selected.push_back(atIdx); + // All 4 bonds must be to oxygen + int bonds_to_o = 0; + for (Atom::bond_iterator bat = topIn[atIdx].bondbegin(); + bat != topIn[atIdx].bondend(); ++bat) + { + if (topIn[*bat].Element() == Atom::OXYGEN && + topIn[*bat].ResNum() == rnum) { + bonds_to_o++; + if (*bat != linkAtIdx) + selected.push_back( *bat ); + } + } + if (bonds_to_o == 4) { + return G_SO3; + } + // ----- Carbon ---------------------- + } else if (topIn[atIdx].Element() == Atom::CARBON && + topIn[atIdx].ResNum() == rnum) { + //so3_idx = atIdx; + selected.push_back(atIdx); + if (topIn[atIdx].Nbonds() == 4) { + // If 4 bonds, 3 must be to hydrogen for CH3 + int bonds_to_h = 0; + for (Atom::bond_iterator bat = topIn[atIdx].bondbegin(); + bat != topIn[atIdx].bondend(); ++bat) + { + if (topIn[*bat].Element() == Atom::HYDROGEN) { + bonds_to_h++; + selected.push_back(*bat); + } + } + if (bonds_to_h == 3) { + return G_CH3; + } + } else if (topIn[atIdx].Nbonds() == 1) + return G_CH3; + } else if (topIn[atIdx].Nbonds() == 3) { + // O + // || + // Check for - C - CH3 + bool has_o = false; + bool has_ch3 = false; + Iarray ch3_atoms; + for (Atom::bond_iterator bat = topIn[atIdx].bondbegin(); + bat != topIn[atIdx].bondend(); ++bat) + { + if (*bat != linkAtIdx) { + if (topIn[*bat].Element() == Atom::OXYGEN) { + has_o = true; + selected.push_back(*bat); + } else if (topIn[*bat].Element() == Atom::CARBON) { + FunctionalGroupType fgt = IdFunctionalGroup_Silent(ch3_atoms, rnum, *bat, atIdx, topIn); + has_ch3 = (fgt == G_CH3); + } else { + // If bonded to anything else, not Acetyl + has_o = false; + has_ch3 = false; + break; + } + } + } + if (has_o && has_ch3) { + for (Iarray::const_iterator cit = ch3_atoms.begin(); cit != ch3_atoms.end(); ++cit) + selected.push_back(*cit); + return G_ACX; + } + // ----- Oxygen ---------------------- + } else if (topIn[atIdx].Element() == Atom::OXYGEN && + topIn[atIdx].ResNum() == rnum) { + selected.push_back( atIdx ); + if (topIn[atIdx].Nbonds() == 1) + // If only 1 bond, -OH + return G_OH; + else if (topIn[atIdx].Nbonds() == 2) { + int bonded_atom; + if (topIn[atIdx].Bond(0) == linkAtIdx) + bonded_atom = topIn[atIdx].Bond(1); + else + bonded_atom = topIn[atIdx].Bond(0); + if (topIn[bonded_atom].Element() == Atom::HYDROGEN) { + // -OH + selected.push_back(bonded_atom); + return G_OH; + } else if (topIn[bonded_atom].Element() == Atom::CARBON) { + // Might be -OCH3 + int c_idx = bonded_atom; + selected.push_back(c_idx); + // Check for only 1 bond or 3 bonds to hydrogen + int bonds_to_h = 0; + for (Atom::bond_iterator bat = topIn[c_idx].bondbegin(); + bat != topIn[c_idx].bondend(); ++bat) + { + if (topIn[*bat].Element() == Atom::HYDROGEN) { + bonds_to_h++; + selected.push_back(*bat); + } + } + if (topIn[c_idx].Nbonds() == 1 || bonds_to_h == 3) + return G_OME; + } + } + + } + selected.clear(); + return UNRECOGNIZED_GROUP; +} + +/** Corresponds to FunctionalGroupType */ +const char* Exec_PrepareForLeap::FunctionalGroupStr_[] = { + "SO3", "CH3", "Acetyl", "OH", "OCH3", "Unrecognized" +}; + +/** Identify functional group and print to stdout. */ +Exec_PrepareForLeap::FunctionalGroupType + Exec_PrepareForLeap::IdFunctionalGroup(Iarray& selected, int rnum, int atIdx, int linkAtIdx, Topology const& topIn) +const +{ + FunctionalGroupType groupType = IdFunctionalGroup_Silent(selected, rnum, atIdx, linkAtIdx, topIn); + if (groupType != UNRECOGNIZED_GROUP) { + mprintf("\tFound %s group centered on atom '%s %s' bonded to '%s'\n", + FunctionalGroupStr_[groupType], + topIn.TruncResNameOnumId(rnum).c_str(), + *(topIn[atIdx].Name()), *(topIn[linkAtIdx].Name())); + } + + return groupType; +} + +/** Check for functional groups that need to be separate residues. */ +int Exec_PrepareForLeap::CheckForFunctionalGroups(Sugar& sugar, + Topology& topIn, Frame& frameIn) +const +{ + int rnum = sugar.ResNum(topIn); + int original_at0 = topIn.Res(rnum).FirstAtom(); + int original_at1 = topIn.Res(rnum).LastAtom(); + std::string sugarName = topIn.TruncResNameOnumId(rnum); + if (debug_ > 0) mprintf("DEBUG: Functional group check: %s\n", sugarName.c_str()); + + bool atomsRemain = true; + while (atomsRemain) { + // Even if the residue is split, rnum will always refer to the original + // sugar since the split SO3 will come AFTER this residue. + // Find an oxygen that is both bound to a chain carbon and an SO3 group + // in this residue. + int o_idx = -1; + int so3_idx = -1; + Iarray selected; + FunctionalGroupType groupType = UNRECOGNIZED_GROUP; + Iarray::const_iterator cat = sugar.ChainAtoms().begin(); + for (; cat != sugar.ChainAtoms().end(); ++cat) + { + //mprintf("\t%s\n", *(topIn[*cat].Name())); // DEBUG + for (Atom::bond_iterator oat = topIn[*cat].bondbegin(); + oat != topIn[*cat].bondend(); ++oat) + { + o_idx = -1; + if (topIn[*oat].Element() == Atom::OXYGEN && + topIn[*oat].ResNum() == rnum && + topIn[*oat].Nbonds() > 1) { + o_idx = *oat; + // Is this oxygen bound to a recognized group? + for (Atom::bond_iterator sat = topIn[*oat].bondbegin(); + sat != topIn[*oat].bondend(); ++sat) + { + groupType = IdFunctionalGroup(selected, rnum, *sat, o_idx, topIn); + if (groupType != UNRECOGNIZED_GROUP) { + so3_idx = *sat; + break; + } + } // END loop over bonds to oxygen + if (so3_idx != -1) break; + } // END atom is oxygen + } // END loop over bonds to carbon + if (so3_idx != -1) break; + } // END loop over chain atoms + if (cat == sugar.ChainAtoms().end()) + atomsRemain = false; + else { + // sanity check + if (so3_idx == -1 || o_idx == -1 || selected.empty()) { + mprinterr("Internal Error: Functional group index is negative.\n"); + return 1; + } + + // Change the atom names + std::string newResName; + if (groupType == G_SO3) { + ChangeAtomName(topIn.SetAtom(selected[0]), "S1"); + ChangeAtomName(topIn.SetAtom(selected[1]), "O1"); + ChangeAtomName(topIn.SetAtom(selected[2]), "O2"); + ChangeAtomName(topIn.SetAtom(selected[3]), "O3"); + newResName = "SO3"; + } else if (groupType == G_CH3) { + ChangeAtomName(topIn.SetAtom(selected[0]), "CH3"); + if (selected.size() > 1) { + ChangeAtomName(topIn.SetAtom(selected[1]), "H1"); + ChangeAtomName(topIn.SetAtom(selected[2]), "H2"); + ChangeAtomName(topIn.SetAtom(selected[3]), "H3"); + } + newResName = "MEX"; + } else if (groupType == G_ACX) { + ChangeAtomName(topIn.SetAtom(selected[0]), "C1A"); + ChangeAtomName(topIn.SetAtom(selected[1]), "O1A"); + ChangeAtomName(topIn.SetAtom(selected[2]), "C2A"); + if (selected.size() > 3) { + ChangeAtomName(topIn.SetAtom(selected[3]), "H1A"); + ChangeAtomName(topIn.SetAtom(selected[4]), "H2A"); + ChangeAtomName(topIn.SetAtom(selected[5]), "H3A"); + } + } else { + mprinterr("Internal Error: Unhandled group in CheckForFunctionalGroups()\n"); + return 1; + } + // Create array with group selected + AtomMask FxnGrpMask(selected, topIn.Natom()); + // Split the sulfate into a new residue named newResName for Glycam. + // This may involve reordering atoms within the residue, but not + // any other atoms, so we should not have to update other sugars. + //mprintf("DEBUG: Before split: %s\n", topIn.AtomMaskName(sugar.RingOxygenAtom()).c_str()); + Iarray atomMap; + if (topIn.SplitResidue(FxnGrpMask, newResName, atomMap)) { + mprinterr("Error: Could not split functional group from residue '%s'.\n", + sugarName.c_str()); + return 1; + } + // Set the split residue as terminal + topIn.SetRes(rnum+1).SetTerminal(true); + // Reorder the frame to match + Frame oldFrame = frameIn; + frameIn.SetCoordinatesByMap( oldFrame, atomMap ); + // Remap the sugar indices + //mprintf("DEBUG: Before remap: %s\n", topIn.AtomMaskName(sugar.RingOxygenAtom()).c_str()); + sugar.RemapIndices( atomMap, original_at0, original_at1 ); + //mprintf("DEBUG: After remap: %s\n", topIn.AtomMaskName(sugar.RingOxygenAtom()).c_str()); + } + //atomsRemain = false; // DEBUG + } // END while atoms remain + + return 0; +} + +/** See if the sugar anomeric carbon is actually terminal and needs + * to be a separate ROH residue. + */ +int Exec_PrepareForLeap::CheckIfSugarIsTerminal(Sugar& sugar, Topology& topIn, Frame& frameIn) +const +{ + int rnum = sugar.ResNum(topIn); + int anomericAtom = sugar.AnomericAtom(); + int ringOxygen = sugar.RingOxygenAtom(); + std::string sugarName = topIn.TruncResNameOnumId(rnum); + + // Is the anomeric carbon bonded to an oxygen that is part of this residue. + int o1_atom = -1; + for (Atom::bond_iterator bat = topIn[anomericAtom].bondbegin(); + bat != topIn[anomericAtom].bondend(); ++bat) + { + if (topIn[*bat].ResNum() == rnum && + *bat != ringOxygen && + topIn[*bat].Element() == Atom::OXYGEN) { + if (o1_atom != -1) { + mprintf("Warning: Anomeric atom '%s %s' bonded to more than 1 oxygen.\n", + sugarName.c_str(), *(topIn[anomericAtom].Name())); + o1_atom = -1; + break; + } else + o1_atom = *bat; + } + } + if (o1_atom == -1) return 0; + //mprintf("DEBUG: Terminal check: %s O1 atom: '%s'\n", sugarName.c_str(), topIn.AtomMaskName(o1_atom).c_str()); + + Iarray selected; + FunctionalGroupType groupType = IdFunctionalGroup(selected, rnum, o1_atom, anomericAtom, topIn); + + std::string newResName; + if (groupType == G_OH) { + newResName = "ROH";//terminalHydroxylName_; + // Change atom names + ChangeAtomName(topIn.SetAtom(selected[0]), "O1"); + if (selected.size() > 1) + ChangeAtomName(topIn.SetAtom(selected[1]), "HO1"); + } else if (groupType == G_OME) { + newResName = "OME"; + // Change atom names + ChangeAtomName(topIn.SetAtom(selected[0]), "O"); + ChangeAtomName(topIn.SetAtom(selected[1]), "CH3"); + if (selected.size() > 2) { + ChangeAtomName(topIn.SetAtom(selected[2]), "H1"); + ChangeAtomName(topIn.SetAtom(selected[3]), "H2"); + ChangeAtomName(topIn.SetAtom(selected[4]), "H3"); + } + } else if (groupType != UNRECOGNIZED_GROUP) { + mprinterr("Internal Error: Unhandled group in CheckIfSugarIsTerminal\n"); + return 1; + } + //mprintf("\t Will split into %s group.\n", newResName.c_str()); + + // If terminal group is unrecognized, this could just be a regular O1 linkage + if (selected.empty()) { + if (debug_ > 0) + mprintf("DEBUG: Sugar '%s' has unrecognized terminal group.\n", sugarName.c_str()); + return 0; + } + + // Create atom mask + AtomMask ROH(selected, topIn.Natom()); + + // Split the hydroxyl into a new residue named ROH for Glycam. + // This may involve reordering atoms within the residue, but not + // any other atoms, so we should not have to update SugarIndices. + int original_at0 = topIn.Res(rnum).FirstAtom(); + int original_at1 = topIn.Res(rnum).LastAtom(); + Iarray atomMap; + if (topIn.SplitResidue(ROH, newResName, atomMap)) { + mprinterr("Error: Could not split the residue '%s'.\n", sugarName.c_str()); + return 1; + } + // Set the split residue as terminal + topIn.SetRes(rnum+1).SetTerminal(true); + // DEBUG + //for (int at = original_at0; at != original_at1; at++) + // mprintf("DEBUG:\t\tAtomMap[%i] = %i\n", at, atomMap[at]); + // Reorder the frame to match + Frame oldFrame = frameIn; + frameIn.SetCoordinatesByMap( oldFrame, atomMap ); + // Remap the sugar indices + sugar.RemapIndices( atomMap, original_at0, original_at1 ); + return 0; +} + + +/** Try to fix issues with sugar structure before trying to identify. */ +int Exec_PrepareForLeap::FixSugarsStructure(std::vector& sugarResidues, + std::string const& sugarMaskStr, + Topology& topIn, Frame& frameIn, + bool c1bondsearch, bool splitres) +const +{ + sugarResidues.clear(); + AtomMask sugarMask(sugarMaskStr); + mprintf("\tLooking for sugars selected by '%s'\n", sugarMask.MaskString()); + if (topIn.SetupIntegerMask( sugarMask )) return 1; + //sugarMask.MaskInfo(); + mprintf("\tSelected %i sugar atoms.\n", sugarMask.Nselected()); + if (sugarMask.None()) { + mprintf("Warning: No sugar atoms selected by %s\n", sugarMask.MaskString()); + return 0; + } + //CharMask cmask( sugarMask.ConvertToCharMask(), sugarMask.Nselected() ); + // Get sugar residue numbers. + Iarray sugarResNums = topIn.ResnumsSelectedBy( sugarMask ); + // Try to identify sugar rings. + for (Iarray::const_iterator rnum = sugarResNums.begin(); + rnum != sugarResNums.end(); ++rnum) + { + Sugar sugar = IdSugarRing(*rnum, topIn); + if (sugar.Status() != Sugar::SETUP_OK) { + mprintf("Warning: Problem identifying atoms for sugar '%s'\n", + topIn.TruncResNameOnumId(*rnum).c_str()); + } +/* + if (stat == ID_ERR) { + if (errorsAreFatal_) { + mprinterr("Error: Problem identifying sugar ring for %s\n", + topIn.TruncResNameOnumId(*rnum).c_str()); + return 1; + } else + mprintf("Warning: Problem identifying sugar ring for %s\n", + topIn.TruncResNameOnumId(*rnum).c_str()); + }*/ + //if (!sugar.NotSet()) { + sugarResidues.push_back( sugar ); + if (debug_ > 0) + sugarResidues.back().PrintInfo(topIn); + //} + } + + if (c1bondsearch) { + // Loop over sugar indices to see if anomeric C is missing bonds + for (std::vector::const_iterator sugar = sugarResidues.begin(); + sugar != sugarResidues.end(); ++sugar) + { + if (sugar->NotSet()) continue; + int anomericAtom = sugar->AnomericAtom(); + int rnum = sugar->ResNum(topIn); + if (FindSugarC1Linkages(rnum, anomericAtom, topIn, frameIn)) { + mprinterr("Error: Search for bonds to anomeric carbon '%s' failed.\n", + topIn.AtomMaskName(anomericAtom).c_str()); + return 1; + } + } + } + //DEBUG + //for (std::vector::const_iterator sugar = sugarResidues.begin(); + // sugar != sugarResidues.end(); ++sugar) + // sugar->PrintInfo(topIn); + + if (splitres) { + // Loop over sugar indices to see if residues have ROH that must be split off + for (std::vector::iterator sugar = sugarResidues.begin(); + sugar != sugarResidues.end(); ++sugar) + { + if (sugar->NotSet()) continue; + if (CheckIfSugarIsTerminal(*sugar, topIn, frameIn)) { + mprinterr("Error: Checking if sugar %s has terminal functional groups failed.\n", + topIn.TruncResNameOnumId(sugar->ResNum(topIn)).c_str()); + return 1; + } + } // End loop over sugar indices + + // Loop over chain indices to see if residues need to be split + for (std::vector::iterator sugar = sugarResidues.begin(); + sugar != sugarResidues.end(); ++sugar) + { + if (sugar->NotSet()) continue; + if (CheckForFunctionalGroups(*sugar, topIn, frameIn)) { + mprinterr("Error: Checking if sugar %s has functional groups failed.\n", + topIn.TruncResNameOnumId( sugar->ResNum(topIn) ).c_str()); + return 1; + } + } + //DEBUG + //for (std::vector::const_iterator sugar = sugarResidues.begin(); + // sugar != sugarResidues.end(); ++sugar) + // sugar->PrintInfo(topIn); + } + + + return 0; +} + +/** Prepare sugars for leap. */ +int Exec_PrepareForLeap::PrepareSugars(std::string const& sugarmaskstr, + std::vector& Sugars, + Topology& topIn, + Frame const& frameIn, CpptrajFile* outfile) + +{ + // Need to set up the mask again since topology may have been modified. + AtomMask sugarMask; + if (sugarMask.SetMaskString( sugarmaskstr )) return 1; + //mprintf("\tPreparing sugars selected by '%s'\n", sugarMask.MaskString()); + if (topIn.SetupIntegerMask( sugarMask )) return 1; + //sugarMask.MaskInfo(); + mprintf("\t%i sugar atoms selected in %zu residues.\n", sugarMask.Nselected(), Sugars.size()); + if (sugarMask.None()) + mprintf("Warning: No sugar atoms selected by %s\n", sugarMask.MaskString()); + else { + CharMask cmask( sugarMask.ConvertToCharMask(), sugarMask.Nselected() ); + if (debug_ > 0) { + for (std::vector::const_iterator sugar = Sugars.begin(); + sugar != Sugars.end(); ++sugar) + sugar->PrintInfo(topIn); + } + std::set sugarBondsToRemove; + // For each sugar residue, see if it is bonded to a non-sugar residue. + // If it is, remove that bond but record it. + for (unsigned int sidx = 0; sidx != Sugars.size(); sidx++) + { + Sugar const& sugar = Sugars[sidx]; + Sugar& sugarIn = Sugars[sidx]; + //if (sugar.NotSet()) { + // resStat_[sugar.ResNum(topIn)] = SUGAR_SETUP_FAILED; + // continue; + //} + // See if we recognize this sugar. + if (IdentifySugar(sugarIn, topIn, frameIn, cmask, outfile, sugarBondsToRemove)) + { + if (errorsAreFatal_) + return 1; + else + mprintf("Warning: Preparation of sugar %s failed, skipping.\n", + topIn.TruncResNameOnumId( sugar.ResNum(topIn) ).c_str()); + } + } // END loop over sugar residues + // Remove bonds between sugars + for (std::set::const_iterator bnd = sugarBondsToRemove.begin(); + bnd != sugarBondsToRemove.end(); ++bnd) + { + LeapBond(bnd->A1(), bnd->A2(), topIn, outfile); + topIn.RemoveBond(bnd->A1(), bnd->A2()); + } + // Bonds to sugars have been removed, so regenerate molecule info + topIn.DetermineMolecules(); + // Set each sugar as terminal + for (std::vector::const_iterator sugar = Sugars.begin(); sugar != Sugars.end(); ++sugar) + { + int rnum = sugar->ResNum(topIn); + topIn.SetRes(rnum).SetTerminal(true); + if (rnum - 1 > -1) + topIn.SetRes(rnum-1).SetTerminal(true); + } + } + return 0; +} + +// ----------------------------------------------------------------------------- +/** Determine where molecules end based on connectivity. */ +int Exec_PrepareForLeap::FindTerByBonds(Topology& topIn, CharMask const& maskIn) +const +{ + // NOTE: this code is the same algorithm from Topology::NonrecursiveMolSearch + // TODO use a common molecule search backend + std::stack nextAtomToSearch; + bool unassignedAtomsRemain = true; + unsigned int currentAtom = 0; + unsigned int currentMol = 0; + unsigned int lowestUnassignedAtom = 0; + Iarray atomMolNum( topIn.Natom(), -1 ); + while (unassignedAtomsRemain) { + // This atom is in molecule. + atomMolNum[currentAtom] = currentMol; + //mprintf("DEBUG:\tAssigned atom %u to mol %u\n", currentAtom, currentMol); + // All atoms bonded to this one are in molecule. + for (Atom::bond_iterator batom = topIn[currentAtom].bondbegin(); + batom != topIn[currentAtom].bondend(); ++batom) + { + if (atomMolNum[*batom] == -1) { // -1 is no molecule + if (topIn[*batom].Nbonds() > 1) + // Bonded atom has more than 1 bond; needs to be searched. + nextAtomToSearch.push( *batom ); + else { + // Bonded atom only bonded to current atom. No more search needed. + atomMolNum[*batom] = currentMol; + //mprintf("DEBUG:\t\tAssigned bonded atom %i to mol %u\n", *batom, currentMol); + } + } + } + if (nextAtomToSearch.empty()) { + //mprintf("DEBUG:\tNo atoms left in stack. Searching for next unmarked atom.\n"); + // No more atoms to search. Find next unmarked atom. + currentMol++; + unsigned int idx = lowestUnassignedAtom; + for (; idx != atomMolNum.size(); idx++) + if (atomMolNum[idx] == -1) break; + if (idx == atomMolNum.size()) + unassignedAtomsRemain = false; + else { + currentAtom = idx; + lowestUnassignedAtom = idx + 1; + } + } else { + currentAtom = nextAtomToSearch.top(); + nextAtomToSearch.pop(); + //mprintf("DEBUG:\tNext atom from stack: %u\n", currentAtom); + } + } + //t_nostack.Stop(); + //t_nostack.WriteTiming(1, "Non-recursive mol search:"); + //return (int)currentMol; + // For each selected atom, find last atom in corresponding molecule, + // set corresponding residue as TER. + int at = 0; + while (at < topIn.Natom()) { + // Find the next selected atom + while (at < topIn.Natom() && !maskIn.AtomInCharMask(at)) at++; + if (at < topIn.Natom()) { + int currentMol = atomMolNum[at]; + // Seek to end of molecule + while (at < topIn.Natom() && currentMol == atomMolNum[at]) at++; + // The previous atom is the end + int lastRes = topIn[at-1].ResNum(); + mprintf("\tSetting residue %s as terminal.\n", + topIn.TruncResNameOnumId(lastRes).c_str()); + topIn.SetRes(lastRes).SetTerminal( true ); + } + } + return 0; +} + +/** Search for disulfide bonds. */ +int Exec_PrepareForLeap::SearchForDisulfides(double disulfidecut, std::string const& newcysnamestr, + std::string const& cysmaskstr, bool searchForNewDisulfides, + Topology& topIn, Frame const& frameIn, + CpptrajFile* outfile) +{ + // Disulfide search + NameType newcysname(newcysnamestr); + mprintf("\tCysteine residues involved in disulfide bonds will be changed to: %s\n", *newcysname); + if (searchForNewDisulfides) + mprintf("\tSearching for disulfide bonds with a cutoff of %g Ang.\n", disulfidecut); + else + mprintf("\tOnly using existing disulfide bonds, will not search for new ones.\n"); + + AtomMask cysmask; + if (cysmask.SetMaskString( cysmaskstr )) { + mprinterr("Error: Could not set up CYS mask string %s\n", cysmaskstr.c_str()); + return 1; + } + if (topIn.SetupIntegerMask( cysmask )) return 1; + cysmask.MaskInfo(); + if (cysmask.None()) + mprintf("Warning: No cysteine sulfur atoms selected by %s\n", cysmaskstr.c_str()); + else { + int nExistingDisulfides = 0; + int nDisulfides = 0; + double cut2 = disulfidecut * disulfidecut; + // Try to find potential disulfide sites. + // Keep track of which atoms will be part of disulfide bonds. + Iarray disulfidePartner( cysmask.Nselected(), -1 ); + // First, check for existing disulfides. + for (AtomMask::const_iterator at1 = cysmask.begin(); at1 != cysmask.end(); ++at1) + { + for (AtomMask::const_iterator at2 = at1 + 1; at2 != cysmask.end(); ++at2) + { + if (topIn[*at1].IsBondedTo(*at2)) { + if (debug_ > 0) + mprintf("\tExisting disulfide: %s to %s\n", + topIn.ResNameNumAtomNameNum(*at1).c_str(), + topIn.ResNameNumAtomNameNum(*at2).c_str()); + nExistingDisulfides++; + int idx1 = (int)(at1 - cysmask.begin()); + int idx2 = (int)(at2 - cysmask.begin()); + disulfidePartner[idx1] = idx2; + disulfidePartner[idx2] = idx1; + } + } + } + mprintf("\t%i existing disulfide bonds.\n", nExistingDisulfides); + // DEBUG - Print current array + if (debug_ > 1) { + mprintf("DEBUG: Disulfide partner array after existing:\n"); + for (Iarray::const_iterator it = disulfidePartner.begin(); it != disulfidePartner.end(); ++it) + { + mprintf(" S %i [%li]", cysmask[it-disulfidePartner.begin()]+1, it-disulfidePartner.begin()); + if (*it == -1) + mprintf(" None.\n"); + else + mprintf(" to S %i [%i]\n", cysmask[*it]+1, *it); + } + } + // Second, search for new disulfides from remaining sulfurs. + if (searchForNewDisulfides) { + // Only search with atoms that do not have an existing partner. + Iarray s_idxs; // Indices into cysmask/disulfidePartner + for (int idx = 0; idx != cysmask.Nselected(); idx++) + if (disulfidePartner[idx] == -1) + s_idxs.push_back( idx ); + mprintf("\t%zu sulfur atoms do not have a partner.\n", s_idxs.size()); + if (!s_idxs.empty()) { + // In some structures, there may be 2 potential disulfide partners + // within the cutoff. In that case, only choose the shortest. + // To try to do this as directly as possible, calculate all possible S-S + // distances, save the ones below the cutoff, sort them from shortest to + // longest, then assign each that to a disulfide if not already assigned. + // In this way, shorter S-S distances will be prioritized. + typedef std::pair IdxPair; + typedef std::pair D2Pair; + typedef std::vector D2Array; + D2Array D2; + + for (Iarray::const_iterator it1 = s_idxs.begin(); it1 != s_idxs.end(); ++it1) + { + int at1 = cysmask[*it1]; + for (Iarray::const_iterator it2 = it1 + 1; it2 != s_idxs.end(); ++it2) + { + int at2 = cysmask[*it2]; + double r2 = DIST2_NoImage(frameIn.XYZ(at1), frameIn.XYZ(at2)); + if (r2 < cut2) + D2.push_back( D2Pair(r2, IdxPair(*it1, *it2)) ); + } + } + std::sort(D2.begin(), D2.end()); + if (debug_ > 1) { + mprintf("DEBUG: Sorted S-S array:\n"); + for (D2Array::const_iterator it = D2.begin(); it != D2.end(); ++it) + { + int at1 = cysmask[it->second.first]; + int at2 = cysmask[it->second.second]; + mprintf(" %8i - %8i = %g Ang.\n", at1+1, at2+2, sqrt(it->first)); + } + } + // All distances in D2 are below the cutoff + for (D2Array::const_iterator it = D2.begin(); it != D2.end(); ++it) + { + if (disulfidePartner[it->second.first] == -1 && + disulfidePartner[it->second.second] == -1) + { + // Neither index has a partner yet + int at1 = cysmask[it->second.first]; + int at2 = cysmask[it->second.second]; + mprintf("\t Potential disulfide: %s to %s (%g Ang.)\n", + topIn.ResNameNumAtomNameNum(at1).c_str(), + topIn.ResNameNumAtomNameNum(at2).c_str(), sqrt(it->first)); + disulfidePartner[it->second.first ] = it->second.second; + disulfidePartner[it->second.second] = it->second.first; + } + } // END loop over sorted distances + } // END s_idxs not empty() + } // END search for new disulfides + // For each sulfur that has a disulfide partner, generate a bond command + // and change residue name. + for (Iarray::const_iterator idx1 = disulfidePartner.begin(); idx1 != disulfidePartner.end(); ++idx1) + { + if (*idx1 != -1) { + int at1 = cysmask[idx1-disulfidePartner.begin()]; + int at2 = cysmask[*idx1]; + if (at1 < at2) { + nDisulfides++; + LeapBond(at1, at2, topIn, outfile); + } + ChangeResName(topIn.SetRes(topIn[at1].ResNum()), newcysname); + resStat_[topIn[at1].ResNum()] = VALIDATED; + } + } + mprintf("\tDetected %i disulfide bonds.\n", nDisulfides); + } + return 0; +} + +/** \return True if residue name is in pdb_to_glycam_ or pdb_res_names_, + * or is solvent. + */ +bool Exec_PrepareForLeap::IsRecognizedPdbRes(NameType const& rname) const { + MapType::const_iterator glycamIt = pdb_to_glycam_.find( rname ); + if (glycamIt != pdb_to_glycam_.end()) + return true; + SetType::const_iterator amberIt = pdb_res_names_.find( rname ); + if (amberIt != pdb_res_names_.end()) + return true; + if (rname == solventResName_) + return true; + return false; +} + +/** \return Array of residue numbers with unrecognized PDB res names. */ +Exec_PrepareForLeap::Iarray Exec_PrepareForLeap::GetUnrecognizedPdbResidues(Topology const& topIn) +const +{ + Iarray rnums; + for (int ires = 0; ires != topIn.Nres(); ires++) + { + if (!IsRecognizedPdbRes( topIn.Res(ires).Name() )) + { + mprintf("\t%s is unrecognized.\n", topIn.TruncResNameOnumId(ires).c_str()); + rnums.push_back( ires ); + } + } + return rnums; +} + +/** Given an array of residue numbers with unrecognized PDB res names, + * generate an array with true for unrecognized residues that are + * either isolated or only bound to other unrecognized residues. + */ +Exec_PrepareForLeap::Iarray + Exec_PrepareForLeap::GetIsolatedUnrecognizedResidues(Topology const& topIn, + Iarray const& rnums) +const +{ + typedef std::vector Barray; + Barray isRecognized(topIn.Nres(), true); + for (Iarray::const_iterator it = rnums.begin(); it != rnums.end(); ++it) + isRecognized[ *it ] = false; + + Iarray isolated; + for (Iarray::const_iterator it = rnums.begin(); it != rnums.end(); ++it) + { + bool isIsolated = true; + Residue const& res = topIn.Res( *it ); + for (int at = res.FirstAtom(); at != res.LastAtom(); ++at) + { + for (Atom::bond_iterator bat = topIn[at].bondbegin(); bat != topIn[at].bondend(); ++bat) + { + if (topIn[*bat].ResNum() != *it) + { + // This bonded atom is in another residue. Is that residue recognized? + if ( isRecognized[ topIn[*bat].ResNum() ] ) { + // Residue *it is bonded to a recognized residue. Not isolated. + isIsolated = false; + break; + } + } + } // END loop over residue atoms bonded atoms + if (!isIsolated) break; + } // END loop over residue atoms + if (isIsolated) { + mprintf("\t%s is isolated and unrecognized.\n", topIn.TruncResNameOnumId(*it).c_str()); + isolated.push_back( *it ); + } + } // END loop over unrecognized residues + + return isolated; +} + +/** Modify coords according to user wishes. */ +int Exec_PrepareForLeap::ModifyCoords( Topology& topIn, Frame& frameIn, + bool remove_water, + std::string const& altLocStr, std::string const& stripMask, + std::string const& waterMask, + Iarray const& resnumsToRemove ) +const +{ + // Create a mask denoting which atoms will be kept. + std::vector atomsToKeep( topIn.Natom(), true ); + // Previously-determined array of residues to remove + for (Iarray::const_iterator rnum = resnumsToRemove.begin(); + rnum != resnumsToRemove.end(); ++rnum) + { + Residue const& res = topIn.Res( *rnum ); + mprintf("\tRemoving %s\n", topIn.TruncResNameOnumId( *rnum ).c_str()); + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) + atomsToKeep[at] = false; + } + // User-specified strip mask + if (!stripMask.empty()) { + AtomMask mask; + if (mask.SetMaskString( stripMask )) { + mprinterr("Error: Invalid mask string '%s'\n", stripMask.c_str()); + return 1; + } + if (topIn.SetupIntegerMask( mask )) return 1; + mask.MaskInfo(); + if (!mask.None()) { + for (AtomMask::const_iterator atm = mask.begin(); atm != mask.end(); ++atm) + atomsToKeep[*atm] = false; + } + } + if (remove_water) { + // Do not use cpptraj definition of solvent in case we have e.g. bound HOH + AtomMask mask; + if (mask.SetMaskString( waterMask )) { + mprinterr("Error: Invalid solvent mask string '%s'\n", waterMask.c_str()); + return 1; + } + if (topIn.SetupIntegerMask( mask )) return 1; + mask.MaskInfo(); + if (!mask.None()) { + for (AtomMask::const_iterator atm = mask.begin(); atm != mask.end(); ++atm) + atomsToKeep[*atm] = false; + } + + } + // Identify alternate atom location groups. + if (!altLocStr.empty()) { + if (topIn.AtomAltLoc().empty()) { + mprintf("\tNo alternate atom locations.\n"); + } else { + // Map atom name to atom indices + typedef std::map> AlocMapType; + AlocMapType alocMap; + for (int rnum = 0; rnum != topIn.Nres(); rnum++) { + alocMap.clear(); + for (int at = topIn.Res(rnum).FirstAtom(); at != topIn.Res(rnum).LastAtom(); at++) { + if (topIn.AtomAltLoc()[at] != ' ') { + AlocMapType::iterator it = alocMap.find( topIn[at].Name() ); + if (it == alocMap.end()) { + alocMap.insert( std::pair>( topIn[at].Name(), + std::vector(1, at) )); + } else { + it->second.push_back( at ); + } + } + } // END loop over atoms in residue + if (!alocMap.empty()) { + if (debug_ > 0) + mprintf("DEBUG: Alternate loc. for %s\n", topIn.TruncResNameOnumId(rnum).c_str()); + // Loop over atoms with alternate locations + for (AlocMapType::const_iterator it = alocMap.begin(); it != alocMap.end(); ++it) { + if (debug_ > 0) { + // Print all alternate atoms + mprintf("\t'%s'", *(it->first)); + for (std::vector::const_iterator at = it->second.begin(); + at != it->second.end(); ++at) + mprintf(" %s[%c]", *(topIn[*at].Name()), topIn.AtomAltLoc()[*at]); + mprintf("\n"); + } + // For each, choose which location to keep. + if (altLocStr.size() == 1) { + // Keep only specified character + char altLocChar = altLocStr[0]; + for (std::vector::const_iterator at = it->second.begin(); + at != it->second.end(); ++at) + if (topIn.AtomAltLoc()[*at] != altLocChar) + atomsToKeep[*at] = false; + } else { + // Keep highest occupancy + if (topIn.Occupancy().empty()) { + mprintf("\tNo occupancy.\n"); // TODO error? + } else { + int highestOccAt = -1; + float highestOcc = 0; + for (std::vector::const_iterator at = it->second.begin(); + at != it->second.end(); ++at) + { + if (highestOccAt == -1) { + highestOccAt = *at; + highestOcc = topIn.Occupancy()[*at]; + } else if (topIn.Occupancy()[*at] > highestOcc) { + highestOccAt = *at; + highestOcc = topIn.Occupancy()[*at]; + } + } + // Set everything beside highest occ to false + for (std::vector::const_iterator at = it->second.begin(); + at != it->second.end(); ++at) + if (*at != highestOccAt) + atomsToKeep[*at] = false; + } + } + } // END loop over atoms with alternate locations + } + } // END loop over residue numbers + } + } + + // Set up mask of only kept atoms. + AtomMask keptAtoms; + keptAtoms.SetNatoms( topIn.Natom() ); + for (int idx = 0; idx != topIn.Natom(); idx++) { + if (atomsToKeep[idx]) + keptAtoms.AddSelectedAtom(idx); + } + if (keptAtoms.Nselected() == topIn.Natom()) + // Keeping everything, no modifications + return 0; + // Modify top/frame + Topology* newTop = topIn.modifyStateByMask( keptAtoms ); + if (newTop == 0) { + mprinterr("Error: Could not create new topology.\n"); + return 1; + } + newTop->Brief("After removing atoms:"); + Frame newFrame; + newFrame.SetupFrameV(newTop->Atoms(), frameIn.CoordsInfo()); + newFrame.SetFrame(frameIn, keptAtoms); + + topIn = *newTop; + frameIn = newFrame; + delete newTop; + + return 0; +} + +/** Remove any hydrogen atoms. This is done separately from ModifyCoords + * so that hydrogen atom info can be used to e.g. ID histidine + * protonation. + */ +int Exec_PrepareForLeap::RemoveHydrogens(Topology& topIn, Frame& frameIn) const { + AtomMask keptAtoms; + keptAtoms.SetNatoms( topIn.Natom() ); + for (int idx = 0; idx != topIn.Natom(); idx++) + { + if (topIn[idx].Element() != Atom::HYDROGEN) + keptAtoms.AddSelectedAtom(idx); + } + if (keptAtoms.Nselected() == topIn.Natom()) + // Keeping everything, no modification + return 0; + // Modify top/frame + Topology* newTop = topIn.modifyStateByMask( keptAtoms ); + if (newTop == 0) { + mprinterr("Error: Could not create new topology with no hydrogens.\n"); + return 1; + } + newTop->Brief("After removing hydrogen atoms:"); + Frame newFrame; + newFrame.SetupFrameV(newTop->Atoms(), frameIn.CoordsInfo()); + newFrame.SetFrame(frameIn, keptAtoms); + + topIn = *newTop; + frameIn = newFrame; + delete newTop; + + return 0; +} + +/** Try to determine histidine protonation from existing hydrogens. + * Change residue names as appropriate. + * \param topIn Input topology. + * \param ND1 ND1 atom name. + * \param NE2 NE2 atom name. + * \param HisName PDB histidine name. + * \param HieName Name for epsilon-protonated His. + * \param HidName Name for delta-protonated His. + * \param HipName Name for doubly-protonated His. + */ +int Exec_PrepareForLeap::DetermineHisProt( Topology& topIn, + NameType const& ND1, + NameType const& NE2, + NameType const& HisName, + NameType const& HieName, + NameType const& HidName, + NameType const& HipName ) +const +{ + mprintf("\tAttempting to determine histidine form from any existing H atoms.\n"); + std::string hisMaskStr = ":" + HisName.Truncated(); + AtomMask mask; + if (mask.SetMaskString( hisMaskStr )) { + mprinterr("Error: Invalid His mask string: %s\n", hisMaskStr.c_str()); + return 1; + } + if ( topIn.SetupIntegerMask( mask )) return 1; + mask.MaskInfo(); + Iarray resIdxs = topIn.ResnumsSelectedBy( mask ); + // Loop over selected histidine residues + unsigned int nchanged = 0; + for (Iarray::const_iterator rnum = resIdxs.begin(); + rnum != resIdxs.end(); ++rnum) + { + if (debug_ > 1) + mprintf("DEBUG: %s (%i) (%c)\n", topIn.TruncResNameOnumId(*rnum).c_str(), topIn.Res(*rnum).OriginalResNum(), topIn.Res(*rnum).ChainId()); + int nd1idx = -1; + int ne2idx = -1; + Residue const& hisRes = topIn.Res( *rnum ); + for (int at = hisRes.FirstAtom(); at < hisRes.LastAtom(); ++at) + { + if ( (topIn[at].Name() == ND1 ) ) + nd1idx = at; + else if ( (topIn[at].Name() == NE2 ) ) + ne2idx = at; + } + if (nd1idx == -1) { + mprintf("Warning: Atom %s not found for %s; skipping residue.\n", *ND1, topIn.TruncResNameOnumId(*rnum).c_str()); + continue; + } + if (ne2idx == -1) { + mprintf("Warning: Atom %s not found for %s; skipping residue,\n", *NE2, topIn.TruncResNameOnumId(*rnum).c_str()); + continue; + } + if (debug_ > 1) + mprintf("DEBUG: %s nd1idx= %i ne2idx= %i\n", + topIn.TruncResNameOnumId( *rnum ).c_str(), nd1idx+1, ne2idx+1); + // Check for H bonded to nd1/ne2 + int nd1h = 0; + for (Atom::bond_iterator bat = topIn[nd1idx].bondbegin(); + bat != topIn[nd1idx].bondend(); + ++bat) + if ( topIn[*bat].Element() == Atom::HYDROGEN) + ++nd1h; + if (nd1h > 1) { + mprinterr("Error: More than 1 hydrogen bonded to %s\n", + topIn.ResNameNumAtomNameNum(nd1idx).c_str()); + return 1; + } + int ne2h = 0; + for (Atom::bond_iterator bat = topIn[ne2idx].bondbegin(); + bat != topIn[ne2idx].bondend(); + ++bat) + if ( topIn[*bat].Element() == Atom::HYDROGEN) + ++ne2h; + if (ne2h > 1) { + mprinterr("Error: More than 1 hydrogen bonded to %s\n", + topIn.ResNameNumAtomNameNum(ne2idx).c_str()); + return 1; + } + if (nd1h > 0 && ne2h > 0) { + mprintf("\t\t%s => %s\n", topIn.TruncResNameOnumId(*rnum).c_str(), *HipName); + ChangeResName( topIn.SetRes(*rnum), HipName ); + nchanged++; + } else if (nd1h > 0) { + mprintf("\t\t%s => %s\n", topIn.TruncResNameOnumId(*rnum).c_str(), *HidName); + ChangeResName( topIn.SetRes(*rnum), HidName ); + nchanged++; + } else if (ne2h > 0) { + mprintf("\t\t%s => %s\n", topIn.TruncResNameOnumId(*rnum).c_str(), *HieName); + ChangeResName( topIn.SetRes(*rnum), HieName ); + nchanged++; + } + //else { + // // Default to epsilon + // mprintf("\tUsing default name '%s' for %s\n", *HieName, topIn.TruncResNameOnumId(*rnum).c_str()); + // HisResNames.push_back( HieName ); + //} + } + if (nchanged == 0) + mprintf("\tNo histidine names were changed.\n"); + else + mprintf("\t%u histidine names were changed.\n", nchanged); + return 0; +} + +void Exec_PrepareForLeap::PrintAtomNameMap(const char* title, + std::vector const& namemap) { - outfile->Printf("bond %s.%i.%s %s.%i.%s\n", - leapunitname_.c_str(), topIn[at1].ResNum()+1, *(topIn[at1].Name()), - leapunitname_.c_str(), topIn[at2].ResNum()+1, *(topIn[at2].Name())); + mprintf("\t%s:\n", title); + for (std::vector::const_iterator it = namemap.begin(); + it != namemap.end(); ++it) + { + mprintf("\t %li)", it - namemap.begin()); + for (NameMapType::const_iterator mit = it->begin(); mit != it->end(); ++mit) + mprintf(" %s:%s", *(mit->first), *(mit->second)); + mprintf("\n"); + } +} + +/// \return index of oxygen atom bonded to this atom but not in same residue +static inline int getLinkOxygenIdx(Topology const& leaptop, int at, int rnum) { + int o_idx = -1; + for (Atom::bond_iterator bat = leaptop[at].bondbegin(); + bat != leaptop[at].bondend(); ++bat) + { + if (leaptop[*bat].Element() == Atom::OXYGEN && leaptop[*bat].ResNum() != rnum) { + o_idx = *bat; + break; + } + } + return o_idx; } -/// \return Glycam linkage code for given glycam residue name and linked atoms -static std::string LinkageCode(char glycamChar, std::set const& linkages) +/// \return index of carbon bonded to link oxygen not in same residue +static inline int getLinkCarbonIdx(Topology const& leaptop, int at, int rnum) { - std::string linkcode; - // NOTE: I dont know if this is the best way to ID linkages. Seems easiest though. - std::string linkstr; - for (std::set::const_iterator it = linkages.begin(); it != linkages.end(); ++it) - linkstr.append( it->Truncated() ); - mprintf("\t linkstr= '%s'\n", linkstr.c_str()); - switch (glycamChar) { - case 'Y': - if (linkstr == "C1") linkcode = "0"; - else if (linkstr == "C1O4") linkcode = "4"; + int o_idx = getLinkOxygenIdx(leaptop, at, rnum); + if (o_idx == -1) return o_idx; + int c_idx = -1; + for (Atom::bond_iterator bat = leaptop[o_idx].bondbegin(); + bat != leaptop[o_idx].bondend(); ++bat) + { + if (leaptop[*bat].Element() == Atom::CARBON && leaptop[*bat].ResNum() != rnum) { + c_idx = *bat; break; - default: - mprintf("Warning: Unrecognized glycam residue char: %c\n", glycamChar); + } } - if (linkcode.empty()) - mprintf("Warning: Could not determine link code.\n"); - return linkcode; + return c_idx; } -/** Attempt to identify sugar residue, form, and linkages. */ -int Exec_PrepareForLeap::IdentifySugar(int rnum, Topology* topIn, - Frame const& frameIn, CharMask const& cmask, - CpptrajFile* outfile) -const +/** Run leap to generate topology. Modify the topology if needed. */ +int Exec_PrepareForLeap::RunLeap(std::string const& ff_file, + std::string const& leapfilename) const { - Residue& res = topIn->SetRes(rnum); - // Try to ID the base sugar type from the input name. - char resChar = ' '; - if (res.Name() == "NAG") { - resChar = 'Y'; - } else { - mprintf("Warning: Could not identify sugar from residue name '%s'\n", *res.Name()); + if (leapfilename.empty()) { + mprintf("Warning: No leap input file name was specified, not running leap.\n"); + return 0; + } + if (ff_file.empty()) { + mprintf("Warning: No leap input file with force fields was specified, not running leap.\n"); + return 0; + } + mprintf("\tExecuting leap.\n"); + + std::string topname = leapunitname_ + ".parm7"; + std::string rstname = leapunitname_ + ".rst7"; + + Cpptraj::LeapInterface LEAP(debug_); + LEAP.AddInputFile( ff_file ); + LEAP.AddInputFile( leapfilename ); + LEAP.AddCommand("saveamberparm " + leapunitname_ + " " + + topname + " " + rstname); + + if (LEAP.RunLeap()) { + mprinterr("Error: Leap failed.\n"); return 1; } - mprintf("\tSugar %s glycam name: %c\n", *res.Name(), resChar); - // Try to identify the form - /* The alpha form has the CH2OH substituent (C5-C6 etc in Glycam) on the - * opposite side of the OH on the anomeric carbon (C1 in Glycam), while - * in the beta form it is on the same side. - */ - std::string formStr; - int C6idx = -1; - int C5idx = -1; - int C1idx = -1; - int Cxidx = -1; // Non-H1, O5, C2 substituent of C1 - // Use a set to store linkages so they are in alphabetical order for easier identification - std::set linkages; - // Bonds to non sugars to be removed since these will confuse tleap - BondArray bondsToRemove; - // Loop over sugar atoms - for (int at = res.FirstAtom(); at != res.LastAtom(); at++) + + // Load the leap topology; + Topology leaptop; + ParmFile parm; + if (parm.ReadTopology(leaptop, topname, debug_)) return 1; + + bool top_is_modified = false; + // Go through each residue. Find ones that need to be adjusted. + // NOTE: If deoxy carbons are ever handled, need to add H1 hydrogen and + // add the former -OH charge to the carbon. + for (int rnum = 0; rnum != leaptop.Nres(); rnum++) { - // Rename some common atoms TODO need to check glycam residue char? - if ( (*topIn)[at].Name() == "C7" ) - ChangeAtomName(topIn->SetAtom(at), "C2N"); - else if ( (*topIn)[at].Name() == "O7" ) - ChangeAtomName(topIn->SetAtom(at), "O2N"); - else if ( (*topIn)[at].Name() == "C8" ) - ChangeAtomName(topIn->SetAtom(at), "CME"); - // Identify atoms for torsion - if ( (*topIn)[at].Name() == "C6" ) - C6idx = at; - else if ( (*topIn)[at].Name() == "C5" ) - C5idx = at; - else if ( (*topIn)[at].Name() == "C1" ) { - C1idx = at; - // Check substituent of C1 - for (Atom::bond_iterator bat = (*topIn)[at].bondbegin(); - bat != (*topIn)[at].bondend(); ++bat) - { - if ( (*topIn)[*bat].Element() != Atom::HYDROGEN && - (*topIn)[*bat].Name() != "O5" && - (*topIn)[*bat].Name() != "C2" ) - { - if (Cxidx != -1) { - mprintf("Warning: Multiple substituents for C1: %s %s\n", - *(*topIn)[*bat].Name(), *(*topIn)[Cxidx].Name()); - return 1; - } else - Cxidx = *bat; + Residue const& res = leaptop.Res(rnum); + if (res.Name() == "SO3") { + int o_idx = -1; + // Need to adjust the charge on the bonded oxygen by +0.031 + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) { + if (leaptop[at].Element() == Atom::SULFUR) { + o_idx = getLinkOxygenIdx( leaptop, at, rnum ); + if (o_idx != -1) break; } } - } - // Check for bonds to other residues - for (Atom::bond_iterator bat = (*topIn)[at].bondbegin(); - bat != (*topIn)[at].bondend(); ++bat) - { - if ((*topIn)[*bat].ResNum() != rnum) { - if (!cmask.AtomInCharMask(*bat)) { - mprintf("\tSugar %s bonded to non-sugar %s\n", - topIn->ResNameNumAtomNameNum(at).c_str(), - topIn->ResNameNumAtomNameNum(*bat).c_str()); - linkages.insert( (*topIn)[at].Name() ); - bondsToRemove.push_back( BondType(at, *bat, -1) ); - // Check if this is a recognized linkage TODO put in another file? - Residue& pres = topIn->SetRes( (*topIn)[*bat].ResNum() ); - if ( pres.Name() == "SER" ) { - ChangeResName( pres, "OLS" ); - } else if ( pres.Name() == "THR" ) { - ChangeResName( pres, "OLT" ); - } else if ( pres.Name() == "HYP" ) { - ChangeResName( pres, "OLP" ); - } else if ( pres.Name() == "ASN" ) { - ChangeResName( pres, "NLN" ); - } else { - mprintf("Warning: Unrecognized link residue %s, not modifying name.\n", *pres.Name()); - } - } else { - mprintf("\tSugar %s bonded to sugar %s\n", - topIn->ResNameNumAtomNameNum(at).c_str(), - topIn->ResNameNumAtomNameNum(*bat).c_str()); - linkages.insert( (*topIn)[at].Name() ); + if (o_idx == -1) { + mprinterr("Error: Could not find oxygen link atom for '%s'\n", + leaptop.TruncResNameOnumId(rnum).c_str()); + return 1; + } + double newcharge = leaptop[o_idx].Charge() + 0.031; + mprintf("\tFxn group '%s'; changing charge on %s from %f to %f\n", *(res.Name()), + leaptop.AtomMaskName(o_idx).c_str(), leaptop[o_idx].Charge(), newcharge); + leaptop.SetAtom(o_idx).SetCharge( newcharge ); + top_is_modified = true; + } else if (res.Name() == "MEX") { + int c_idx = -1; + // Need to adjust the charge on the carbon bonded to link oxygen by -0.039 + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) { + if (leaptop[at].Element() == Atom::CARBON) { + c_idx = getLinkCarbonIdx( leaptop, at, rnum ); + if (c_idx != -1) break; } } - } // END loop over bonded atoms - } // END loop over residue atoms - mprintf("\t C5= %i C6= %i C1= %i Cx= %i\n", C6idx, C5idx, C1idx, Cxidx); - if (C6idx == -1) { mprintf("Warning: C6 index not found.\n"); return 1; } - if (C5idx == -1) { mprintf("Warning: C5 index not found.\n"); return 1; } - if (C1idx == -1) { mprintf("Warning: C1 index not found.\n"); return 1; } - if (Cxidx == -1) { mprintf("Warning: Cx index not found.\n"); return 1; } - double torsion = Torsion( frameIn.XYZ(C6idx), frameIn.XYZ(C5idx), - frameIn.XYZ(C1idx), frameIn.XYZ(Cxidx) ); - mprintf("\t Torsion= %f deg\n", torsion * Constants::RADDEG); - if (torsion < Constants::PI && torsion > -Constants::PI) { - mprintf("\t Beta form\n"); - formStr = "B"; - } else { - mprintf("\t Alpha form\n"); - formStr = "A"; - } - // Determine linkage - mprintf("\t Link atoms:"); - for (std::set::const_iterator it = linkages.begin(); - it != linkages.end(); ++it) - mprintf(" %4s", *(*it)); - mprintf("\n"); - std::string linkcode = LinkageCode(resChar, linkages); - mprintf("\t Linkage code: %s\n", linkcode.c_str()); - if (linkcode.empty()) return 1; - // Remove bonds to non-sugar - for (BondArray::const_iterator bnd = bondsToRemove.begin(); - bnd != bondsToRemove.end(); ++bnd) - { - LeapBond(bnd->A1(), bnd->A2(), *topIn, outfile); - topIn->RemoveBond(bnd->A1(), bnd->A2()); - } - // Set new residue name - NameType newResName( linkcode + std::string(1,resChar) + formStr ); - mprintf("\t Glycam resname: %s\n", *newResName); - ChangeResName(res, newResName); - return 0; -} - -/** Determine where molecules end based on connectivity. */ -int Exec_PrepareForLeap::FindTerByBonds(Topology* topIn, CharMask const& maskIn) -const -{ - // NOTE: this code is the same algorithm from Topology::NonrecursiveMolSearch - // TODO use a common molecule search backend - std::stack nextAtomToSearch; - bool unassignedAtomsRemain = true; - unsigned int currentAtom = 0; - unsigned int currentMol = 0; - unsigned int lowestUnassignedAtom = 0; - std::vector atomMolNum( topIn->Natom(), -1 ); - while (unassignedAtomsRemain) { - // This atom is in molecule. - atomMolNum[currentAtom] = currentMol; - //mprintf("DEBUG:\tAssigned atom %u to mol %u\n", currentAtom, currentMol); - // All atoms bonded to this one are in molecule. - for (Atom::bond_iterator batom = (*topIn)[currentAtom].bondbegin(); - batom != (*topIn)[currentAtom].bondend(); ++batom) - { - if (atomMolNum[*batom] == -1) { // -1 is no molecule - if ((*topIn)[*batom].Nbonds() > 1) - // Bonded atom has more than 1 bond; needs to be searched. - nextAtomToSearch.push( *batom ); - else { - // Bonded atom only bonded to current atom. No more search needed. - atomMolNum[*batom] = currentMol; - //mprintf("DEBUG:\t\tAssigned bonded atom %i to mol %u\n", *batom, currentMol); + if (c_idx == -1) { + mprinterr("Error: Could not find carbon bonded to oxygen link atom for '%s'\n", + leaptop.TruncResNameOnumId(rnum).c_str()); + return 1; + } + double newcharge = leaptop[c_idx].Charge() - 0.039; + mprintf("\tFxn group '%s'; changing charge on %s from %f to %f\n", *(res.Name()), + leaptop.AtomMaskName(c_idx).c_str(), leaptop[c_idx].Charge(), newcharge); + leaptop.SetAtom(c_idx).SetCharge( newcharge ); + top_is_modified = true; + } else if (res.Name() == "ACX") { + int c_idx = -1; + // Need to adjust the charge on the carbon bonded to link oxygen by +0.008 + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) { + if (leaptop[at].Element() == Atom::CARBON) { + // This needs to be the acetyl carbon, ensure it is bonded to an oxygen + for (Atom::bond_iterator bat = leaptop[at].bondbegin(); + bat != leaptop[at].bondend(); ++bat) + { + if (leaptop[*bat].Element() == Atom::OXYGEN) { + c_idx = getLinkCarbonIdx( leaptop, at, rnum ); + if (c_idx != -1) break; + } + } + if (c_idx != -1) break; } } - } - if (nextAtomToSearch.empty()) { - //mprintf("DEBUG:\tNo atoms left in stack. Searching for next unmarked atom.\n"); - // No more atoms to search. Find next unmarked atom. - currentMol++; - unsigned int idx = lowestUnassignedAtom; - for (; idx != atomMolNum.size(); idx++) - if (atomMolNum[idx] == -1) break; - if (idx == atomMolNum.size()) - unassignedAtomsRemain = false; - else { - currentAtom = idx; - lowestUnassignedAtom = idx + 1; + if (c_idx == -1) { + mprinterr("Error: Could not find carbon bonded to oxygen link atom for '%s'\n", + leaptop.TruncResNameOnumId(rnum).c_str()); + return 1; } - } else { - currentAtom = nextAtomToSearch.top(); - nextAtomToSearch.pop(); - //mprintf("DEBUG:\tNext atom from stack: %u\n", currentAtom); + double newcharge = leaptop[c_idx].Charge() + 0.008; + mprintf("\tFxn group '%s'; changing charge on %s from %f to %f\n", *(res.Name()), + leaptop.AtomMaskName(c_idx).c_str(), leaptop[c_idx].Charge(), newcharge); + leaptop.SetAtom(c_idx).SetCharge( newcharge ); + top_is_modified = true; } } - //t_nostack.Stop(); - //t_nostack.WriteTiming(1, "Non-recursive mol search:"); - //return (int)currentMol; - // For each selected atom, find last atom in corresponding molecule, - // set corresponding residue as TER. - int at = 0; - while (at < topIn->Natom()) { - // Find the next selected atom - while (at < topIn->Natom() && !maskIn.AtomInCharMask(at)) at++; - if (at < topIn->Natom()) { - int currentMol = atomMolNum[at]; - // Seek to end of molecule - while (at < topIn->Natom() && currentMol == atomMolNum[at]) at++; - // The previous atom is the end - int lastRes = (*topIn)[at-1].ResNum(); - mprintf("\tSetting residue %s as terminal.\n", - topIn->TruncResNameNum(lastRes).c_str()); - topIn->SetRes(lastRes).SetTerminal( true ); + + // DEBUG: Print out total charge on each residue + double total_q = 0; + for (Topology::res_iterator res = leaptop.ResStart(); res != leaptop.ResEnd(); ++res) + { + double tcharge = 0; + for (int at = res->FirstAtom(); at != res->LastAtom(); ++at) { + total_q += leaptop[at].Charge(); + tcharge += leaptop[at].Charge(); } + if (debug_ > 0) { + mprintf("DEBUG:\tResidue %10s charge= %12.5f\n", + leaptop.TruncResNameOnumId(res-leaptop.ResStart()).c_str(), tcharge); + } + } + mprintf("\tTotal charge: %16.8f\n", total_q); + + // If topology was modified, write it back out + if (top_is_modified) { + mprintf("\tWriting modified topology back to '%s'\n", topname.c_str()); + parm.WriteTopology(leaptop, topname, parm.CurrentFormat(), debug_); } + return 0; } +/** Print warnings for residues that will need to be modified in leap. */ +void Exec_PrepareForLeap::LeapFxnGroupWarning(Topology const& topIn, int rnum) { + Residue const& res = topIn.Res(rnum); + if ( res.Name() == "SO3" ) { + mprintf("Warning: Residue '%s'; after LEaP, will need to adjust the charge on the link oxygen by +0.031.\n", + topIn.TruncResNameNum(rnum).c_str()); + } else if ( res.Name() == "MEX" ) { + mprintf("Warning: Residue '%s'; after LEaP, will need to adjust the charge on the carbon bonded to link oxygen by -0.039.\n", + topIn.TruncResNameNum(rnum).c_str()); + } else if ( res.Name() == "ACX" ) { + mprintf("Warning: Residue '%s'; after LEaP, will need to adjust the charge on the carbon bonded to link oxygen by +0.008.\n", + topIn.TruncResNameNum(rnum).c_str()); + } +} + +// Exec_PrepareForLeap::Help() +void Exec_PrepareForLeap::Help() const +{ + mprintf("\tcrdset [frame <#>] name \n" + "\t[pdbout [terbymol]]\n" + "\t[leapunitname ] [out [runleap ]]\n" + "\t[skiperrors]\n" + "\t[nowat [watermask ] [noh]\n" + "\t[keepaltloc {|highestocc}]\n" + "\t[stripmask ] [solventresname ]\n" + "\t[molmask ...] [determinemolmask ]\n" + "\t[{nohisdetect |\n" + "\t [nd1 ] [ne2 ] [hiename ]\n" + "\t [hidname ] [hipname ] [disulfidecut ] [newcysname ]}]\n" + "\t[{nosugars |\n" + "\t sugarmask [noc1search] [nosplitres]\n" + "\t [resmapfile ]\n" + "\t [hasglycam] [determinesugarsby {geom|name}]\n" + "\t }]\n" + " Prepare the structure in the given coords set for easier processing\n" + " with the LEaP program from AmberTools. Any existing/potential\n" + " disulfide bonds will be identified and the residue names changed\n" + " to (CYX by default), and if specified any sugars\n" + " recognized in the region will be identified and have\n" + " their names changed to Glycam names. Disulfides and sugars will\n" + " have any inter-residue bonds removed, and the appropriate LEaP\n" + " input to add the bonds back once the structure has been loaded\n" + " into LEaP will be written to .\n" + ); +} + // Exec_PrepareForLeap::Execute() Exec::RetType Exec_PrepareForLeap::Execute(CpptrajState& State, ArgList& argIn) { + debug_ = State.Debug(); + errorsAreFatal_ = !argIn.hasKey("skiperrors"); + // Get input coords std::string crdset = argIn.GetStringKey("crdset"); if (crdset.empty()) { - mprinterr("Error: Must specify COORDS set with 'crdset'\n"); + mprinterr("Error: Must specify input COORDS set with 'crdset'\n"); return CpptrajState::ERR; } DataSet* ds = State.DSL().FindSetOfGroup( crdset, DataSet::COORDINATES ); @@ -287,6 +3292,7 @@ Exec::RetType Exec_PrepareForLeap::Execute(CpptrajState& State, ArgList& argIn) return CpptrajState::ERR; } DataSet_Coords& coords = static_cast( *((DataSet_Coords*)ds) ); + // Get frame from input coords int tgtframe = argIn.getKeyInt("frame", 1) - 1; mprintf("\tUsing frame %i from COORDS set %s\n", tgtframe+1, coords.legend()); if (tgtframe < 0 || tgtframe >= (int)coords.Size()) { @@ -296,18 +3302,313 @@ Exec::RetType Exec_PrepareForLeap::Execute(CpptrajState& State, ArgList& argIn) Frame frameIn = coords.AllocateFrame(); coords.GetFrame(tgtframe, frameIn); + + // Copy input topology, may be modified. + Topology topIn = coords.Top(); + + // Allocate output COORDS data set + std::string outname = argIn.GetStringKey("name"); + if (outname.empty()) { + mprinterr("Error: Must specify output COORDS set with 'name'\n"); + return CpptrajState::ERR; + } + DataSet_Coords_CRD* outCoords = (DataSet_Coords_CRD*)State.DSL().AddSet( DataSet::COORDS, outname ); + if (outCoords == 0) { + mprinterr("Error: Could not allocate output COORDS set.\n"); + return CpptrajState::ERR; + } + mprintf("\tPrepared system will be saved to COORDS set '%s'\n", outCoords->legend()); + + std::string leapffname = argIn.GetStringKey("runleap"); + if (!leapffname.empty()) { +# ifdef _MSC_VER + mprinterr("Error: Cannot use LEaP interface on windows.\n"); + return CpptrajState::ERR; +# else + mprintf("\tWill attempt to run leap with force fields specified in file '%s'\n", + leapffname.c_str()); +# endif + } + + std::string pdbout = argIn.GetStringKey("pdbout"); + if (!pdbout.empty()) + mprintf("\tPDB will be written to %s\n", pdbout.c_str()); + else { + if (!leapffname.empty()) { + mprinterr("Error: Must specify PDB file name with 'pdbout' if 'runleap' specified.\n"); + return CpptrajState::ERR; + } + } + std::string pdb_ter_arg; + if (!argIn.hasKey("terbymol")) { + mprintf("\tUsing original TER cards where possible.\n"); + pdb_ter_arg.assign("pdbter"); + } else + mprintf("\tGenerating TER cards based on molecular connectivity.\n"); + + std::string leapfilename = argIn.GetStringKey("out"); + if (!leapfilename.empty()) + mprintf("\tWriting leap input to '%s'\n", leapfilename.c_str()); + else { + if (!leapffname.empty()) { + mprinterr("Error: Must specify leap input file name with 'out' if 'runleap' specified.\n"); + return CpptrajState::ERR; + } + } leapunitname_ = argIn.GetStringKey("leapunitname", "m"); mprintf("\tUsing leap unit name: %s\n", leapunitname_.c_str()); + if (validDouble(leapunitname_)) + mprintf("Warning: LEaP unit name '%s' is a valid number; this may confuse some LEaP commands.\n", + leapunitname_.c_str()); + solventResName_ = argIn.GetStringKey("solventresname", "HOH"); + mprintf("\tSolvent residue name: %s\n", solventResName_.c_str()); + // TODO functional group stuff should be in a file - AtomMask sugarMask; + bool prepare_sugars = !argIn.hasKey("nosugars"); + if (!prepare_sugars) + mprintf("\tNot attempting to prepare sugars.\n"); + else + mprintf("\tWill attempt to prepare sugars.\n"); + + // Load PDB residue names recognized by amber + if (LoadPdbResNames( argIn.GetStringKey("resnamefile" ) )) { + mprinterr("Error: PDB residue name file load failed.\n"); + return CpptrajState::ERR; + } + mprintf("\t%zu PDB residue names recognized by Amber FFs.\n", pdb_res_names_.size()); + // DEBUG + if (debug_ > 0) { + mprintf("\tPDB residue names recognized by Amber FFs:\n"); + for (SetType::const_iterator it = pdb_res_names_.begin(); it != pdb_res_names_.end(); ++it) + mprintf("\t %s\n", *(*it)); + } + + // Load PDB to glycam residue name map + if (prepare_sugars) { + if (LoadGlycamPdbResMap( argIn.GetStringKey("resmapfile" ) )) { + mprinterr("Error: PDB to glycam name map load failed.\n"); + return CpptrajState::ERR; + } + mprintf("\t%zu entries in PDB to glycam name map.\n", pdb_to_glycam_.size()); + if (debug_ > 0) { + // DEBUG - print residue name map + mprintf("\tResidue name map:\n"); + for (MapType::const_iterator mit = pdb_to_glycam_.begin(); mit != pdb_to_glycam_.end(); ++mit) + mprintf("\t %4s -> %s\n", *(mit->first), mit->second.GlycamCode().c_str()); + // DEBUG - print atom name maps + mprintf("\tRes char to atom map index map:\n"); + for (ResIdxMapType::const_iterator mit = glycam_res_idx_map_.begin(); mit != glycam_res_idx_map_.end(); ++mit) + mprintf("\t %s -> %i\n", mit->first.c_str(), mit->second); + PrintAtomNameMap("Atom name maps", pdb_glycam_name_maps_); + PrintAtomNameMap("Atom name maps (alpha)", pdb_glycam_name_maps_A_); + PrintAtomNameMap("Atom name maps (beta)", pdb_glycam_name_maps_B_); + // DEBUG - print linkage res map + mprintf("\tLinkage res name map:\n"); + for (NameMapType::const_iterator mit = pdb_glycam_linkageRes_map_.begin(); mit != pdb_glycam_linkageRes_map_.end(); ++mit) + mprintf("\t %s -> %s\n", *(mit->first), *(mit->second)); + } + } + + Iarray pdbResToRemove; + std::string removeArg = argIn.GetStringKey("remove"); + if (!removeArg.empty()) { + if (removeArg == "unrecognized") { + mprintf("\tRemoving unrecognized PDB residues.\n"); + pdbResToRemove = GetUnrecognizedPdbResidues( topIn ); + } else if (removeArg == "isolated") { + mprintf("\tRemoving unrecognized and isolated PDB residues.\n"); + Iarray unrecognizedPdbRes = GetUnrecognizedPdbResidues( topIn ); + pdbResToRemove = GetIsolatedUnrecognizedResidues( topIn, unrecognizedPdbRes ); + } else { + mprinterr("Error: Unrecognized keyword for 'remove': %s\n", removeArg.c_str()); + return CpptrajState::ERR; + } + } + + // Deal with any coordinate modifications + bool remove_water = argIn.hasKey("nowat"); + std::string waterMask = argIn.GetStringKey("watermask", ":" + solventResName_); + bool remove_h = argIn.hasKey("noh"); + std::string altLocArg = argIn.GetStringKey("keepaltloc"); + if (!altLocArg.empty()) { + if (altLocArg != "highestocc" && + altLocArg.size() > 1) + { + mprinterr("Error: Invalid keyword for 'keepaltloc' '%s'; must be 'highestocc' or 1 character.\n", + altLocArg.c_str()); + return CpptrajState::ERR; + } + } + std::string stripMask = argIn.GetStringKey("stripmask"); + + // If keeping highest alt loc, check that alt locs and occupancies are present. + if (altLocArg == "highestocc") { + if (topIn.AtomAltLoc().empty()) { + mprintf("Warning: 'highestocc' specified but no atom alternate location info.\n"); + altLocArg.clear(); + } else if (topIn.Occupancy().empty()) { + mprintf("Warning: 'highestocc' specified but no atom occupancy info.\n"); + altLocArg.clear(); + } + } + // Check if alternate atom location IDs are present + if (!topIn.AtomAltLoc().empty()) { + // For LEaP, must have only 1 atom alternate location + char firstAltLoc = ' '; + for (std::vector::const_iterator altLocId = topIn.AtomAltLoc().begin(); + altLocId != topIn.AtomAltLoc().end(); + ++altLocId) + { + if (firstAltLoc == ' ') { + // Find first non-blank alternate location ID + if (*altLocId != ' ') + firstAltLoc = *altLocId; + } else if (*altLocId != ' ' && *altLocId != firstAltLoc) { + // Choose a default if necessary + if (altLocArg.empty()) { + altLocArg.assign(1, firstAltLoc); + mprintf("Warning: '%s' has atoms with multiple alternate location IDs, which\n" + "Warning: are not supported by LEaP. Keeping only '%s'.\n" + "Warning: To choose a specific location to keep use the 'keepaltloc '\n" + "Warning: keyword.\n", coords.legend(), altLocArg.c_str()); + } + break; + } + } + } + + if (remove_water) + mprintf("\tRemoving solvent. Solvent mask= '%s'\n", waterMask.c_str()); + if (remove_h) + mprintf("\tRemoving hydrogens.\n"); + if (!altLocArg.empty()) + mprintf("\tIf present, keeping only alternate atom locations denoted by '%s'\n", altLocArg.c_str()); + if (!stripMask.empty()) + mprintf("\tRemoving atoms in mask '%s'\n", stripMask.c_str()); + if (ModifyCoords(topIn, frameIn, remove_water, altLocArg, stripMask, waterMask, pdbResToRemove)) + { + mprinterr("Error: Modification of '%s' failed.\n", coords.legend()); + return CpptrajState::ERR; + } + + // Do histidine detection before H atoms are removed + if (!argIn.hasKey("nohisdetect")) { + std::string nd1name = argIn.GetStringKey("nd1", "ND1"); + std::string ne2name = argIn.GetStringKey("ne2", "NE2"); + std::string hisname = argIn.GetStringKey("hisname", "HIS"); + std::string hiename = argIn.GetStringKey("hiename", "HIE"); + std::string hidname = argIn.GetStringKey("hidname", "HID"); + std::string hipname = argIn.GetStringKey("hipname", "HIP"); + mprintf("\tHistidine protonation detection:\n"); + mprintf("\t\tND1 atom name : %s\n", nd1name.c_str()); + mprintf("\t\tNE2 atom name : %s\n", ne2name.c_str()); + mprintf("\t\tHistidine original residue name : %s\n", hisname.c_str()); + mprintf("\t\tEpsilon-protonated residue name : %s\n", hiename.c_str()); + mprintf("\t\tDelta-protonated residue name : %s\n", hidname.c_str()); + mprintf("\t\tDoubly-protonated residue name : %s\n", hipname.c_str()); + // Add epsilon, delta, and double-protonated names as recognized. + pdb_res_names_.insert( hiename ); + pdb_res_names_.insert( hidname ); + pdb_res_names_.insert( hipname ); + if (DetermineHisProt( topIn, + nd1name, ne2name, + hisname, hiename, hidname, hipname)) { + mprinterr("Error: HIS protonation detection failed.\n"); + return CpptrajState::ERR; + } + } + + // Remove hydrogens + if (remove_h) { + if (RemoveHydrogens(topIn, frameIn)) return CpptrajState::ERR; + } + + // Get sugar mask or default sugar mask std::string sugarmaskstr = argIn.GetStringKey("sugarmask"); if (!sugarmaskstr.empty()) { - if (sugarMask.SetMaskString(sugarmaskstr)) { - mprinterr("Error: Setting sugar mask string.\n"); + if (!prepare_sugars) { + mprinterr("Error: Cannot specify 'nosugars' and 'sugarmask'\n"); + return CpptrajState::ERR; + } + } else if (prepare_sugars) { + // No sugar mask specified; create one from names in pdb_to_glycam_ map. + sugarmaskstr.assign(":"); + for (MapType::const_iterator mit = pdb_to_glycam_.begin(); mit != pdb_to_glycam_.end(); ++mit) + { + if (mit != pdb_to_glycam_.begin()) + sugarmaskstr.append(","); + sugarmaskstr.append( mit->first.Truncated() ); + } + } + hasGlycam_ = argIn.hasKey("hasglycam"); + if (hasGlycam_) + mprintf("\tAssuming sugars already have glycam residue names.\n"); + // Get how sugars should be determined (geometry/name) + std::string determineSugarsBy = argIn.GetStringKey("determinesugarsby", "geometry"); + if (determineSugarsBy == "geometry") { + useSugarName_ = false; + mprintf("\tWill determine sugar anomer type/configuration by geometry.\n"); + } else if (determineSugarsBy == "name") { + useSugarName_ = true; + mprintf("\tWill determine sugar anomer type/configuration from residue name.\n"); + } else { + mprinterr("Error: Invalid argument for 'determinesugarsby': %s\n", determineSugarsBy.c_str()); + return CpptrajState::ERR; + } + + // If preparing sugars, need to set up an atom map and potentially + // search for terminal sugars/missing bonds. Do this here after all atom + // modifications have been done. + std::vector sugarResidues; + if (prepare_sugars) { + // Set up an AtomMap for this residue to help determine stereocenters. + // This is required by the IdSugarRing() function. + //myMap_.SetDebug(debug_); // DEBUG + if (myMap_.Setup(topIn, frameIn)) { + mprinterr("Error: Atom map setup failed\n"); + return CpptrajState::ERR; + } + myMap_.DetermineAtomIDs(); + + bool splitres = !argIn.hasKey("nosplitres"); + if (splitres) + mprintf("\tWill split off recognized sugar functional groups into separate residues.\n"); + else + mprintf("\tNot splitting recognized sugar functional groups into separate residues.\n"); + bool c1bondsearch = !argIn.hasKey("noc1search"); + if (c1bondsearch) + mprintf("\tWill search for missing bonds to sugar anomeric atoms.\n"); + else + mprintf("\tNot searching for missing bonds to sugar anomeric atoms.\n"); + // May need to modify sugar structure/topology, either by splitting + // C1 hydroxyls of terminal sugars into ROH residues, and/or by + // adding missing bonds to C1 atoms. + // This is done before any identification takes place since we want + // to identify based on the most up-to-date topology. + if (FixSugarsStructure(sugarResidues, sugarmaskstr, topIn, frameIn, + c1bondsearch, splitres)) + { + mprinterr("Error: Sugar structure modification failed.\n"); return CpptrajState::ERR; } + // NOTE: If IdSugarRing() is to be used after this point, the map + // will need to be recreated. + // Since FixSugarsStructure() can re-order atoms, need + // to recreate the map. + //myMap_.ClearMap(); + //if (myMap_.Setup(topIn, frameIn)) { + // mprinterr("Error: Atom map second setup failed\n"); + // return CpptrajState::ERR; + //} + //myMap_.DetermineAtomIDs(); } - // Get masks for molecules now since topology may be modified later. + + // ----- Below here, no more removing/reordering atoms. ------------ + + // Each residue starts out unknown. + resStat_.assign( topIn.Nres(), UNKNOWN ); + + // Get masks for molecules now since bond info in topology may be modified later. std::vector molMasks; std::string mstr = argIn.GetStringKey("molmask"); while (!mstr.empty()) { @@ -317,7 +3618,7 @@ Exec::RetType Exec_PrepareForLeap::Execute(CpptrajState& State, ArgList& argIn) mprinterr("Error: Invalid mask.\n"); return CpptrajState::ERR; } - if (coords.Top().SetupIntegerMask( molMasks.back() )) return CpptrajState::ERR; + if (topIn.SetupIntegerMask( molMasks.back() )) return CpptrajState::ERR; molMasks.back().MaskInfo(); if (molMasks.back().None()) { mprinterr("Error: Nothing selected by mask.\n"); @@ -333,7 +3634,7 @@ Exec::RetType Exec_PrepareForLeap::Execute(CpptrajState& State, ArgList& argIn) mprinterr("Error: Invalid mask.\n"); return CpptrajState::ERR; } - if (coords.Top().SetupCharMask( determineMolMask )) return CpptrajState::ERR; + if (topIn.SetupCharMask( determineMolMask )) return CpptrajState::ERR; determineMolMask.MaskInfo(); if (determineMolMask.None()) { mprinterr("Error: Nothing selected by mask.\n"); @@ -341,111 +3642,174 @@ Exec::RetType Exec_PrepareForLeap::Execute(CpptrajState& State, ArgList& argIn) } } - CpptrajFile* outfile = State.DFL().AddCpptrajFile(argIn.GetStringKey("out"), - "LEaP Input", DataFileList::TEXT, true); + //CpptrajFile* outfile = State.DFL().AddCpptrajFile(leapfilename, + // "LEaP Input", DataFileList::TEXT, true); + // NOTE: This needs to contain ONLY leap input, so dont put it on the master file list + CpptrajFile LEAPOUT; + if (LEAPOUT.OpenWrite(leapfilename)) return CpptrajState::ERR; + CpptrajFile* outfile = &LEAPOUT; if (outfile == 0) return CpptrajState::ERR; + mprintf("\tLEaP input containing 'loadpdb' and bond commands for disulfides,\n" + "\t sugars, etc will be written to '%s'\n", outfile->Filename().full()); + // Add the loadpdb command if we are writing a PDB file. + // TODO add 'addPdbResMap { { 1 "NH2" "NHE" } }' to recognize NHE? + if (!pdbout.empty()) + outfile->Printf("%s = loadpdb %s\n", leapunitname_.c_str(), pdbout.c_str()); // Disulfide search - double disulfidecut = argIn.getKeyDouble("disulfidecut", 2.5); - std::string newcysnamestr = argIn.GetStringKey("newcysname", "CYX"); - NameType newcysname(newcysnamestr); - mprintf("\tCysteine residues involved in disulfide bonds will be changed to: %s\n", *newcysname); - std::string cysmaskstr = argIn.GetStringKey("cysmask", ":CYS@SG"); - mprintf("\tSearching for disulfide bonds with a cutoff of %g Ang.\n", disulfidecut); - AtomMask cysmask; - if (cysmask.SetMaskString( cysmaskstr )) { - mprinterr("Error: Could not set up CYS mask string %s\n", cysmaskstr.c_str()); - return CpptrajState::ERR; + if (!argIn.hasKey("nodisulfides")) { + if (SearchForDisulfides( argIn.getKeyDouble("disulfidecut", 2.5), + argIn.GetStringKey("newcysname", "CYX"), + argIn.GetStringKey("cysmask", ":CYS@SG"), + !argIn.hasKey("existingdisulfides"), + topIn, frameIn, outfile )) + { + mprinterr("Error: Disulfide search failed.\n"); + return CpptrajState::ERR; + } + } else { + mprintf("\tNot searching for disulfides.\n"); } - if (coords.Top().SetupIntegerMask( cysmask )) return CpptrajState::ERR; - cysmask.MaskInfo(); - if (cysmask.None()) - mprintf("Warning: No cysteine sulfur atoms selected by %s\n", cysmaskstr.c_str()); - else { - int nDisulfides = 0; - double cut2 = disulfidecut * disulfidecut; - // Try to find potential disulfide sites. - for (AtomMask::const_iterator at1 = cysmask.begin(); at1 != cysmask.end(); ++at1) { - for (AtomMask::const_iterator at2 = at1 + 1; at2 != cysmask.end(); ++at2) { - bool isBonded = false; - // Check if the bond already exists - if (coords.Top()[*at1].IsBondedTo(*at2)) { - mprintf("\tExisting disulfide: %s to %s\n", - coords.Top().ResNameNumAtomNameNum(*at1).c_str(), - coords.Top().ResNameNumAtomNameNum(*at2).c_str()); - isBonded = true; - } else { - // TODO imaging? - double r2 = DIST2_NoImage(frameIn.XYZ(*at1), frameIn.XYZ(*at2)); - if (r2 < cut2) { - mprintf("\tPotential disulfide: %s to %s (%g Ang.)\n", - coords.Top().ResNameNumAtomNameNum(*at1).c_str(), - coords.Top().ResNameNumAtomNameNum(*at2).c_str(), sqrt(r2)); - isBonded = true; - } - } - if (isBonded) { - nDisulfides++; - LeapBond(*at1, *at2, coords.Top(), outfile); - ChangeResName(coords.TopPtr()->SetRes(coords.Top()[*at1].ResNum()), newcysname); - ChangeResName(coords.TopPtr()->SetRes(coords.Top()[*at2].ResNum()), newcysname); - } + + // Prepare sugars + if (prepare_sugars) { + if (PrepareSugars(sugarmaskstr, sugarResidues, topIn, frameIn, outfile)) { + mprinterr("Error: Sugar preparation failed.\n"); + return CpptrajState::ERR; + } + } else { + mprintf("\tNot preparing sugars.\n"); + } + + // Count any solvent molecules + if (!remove_water) { + NameType solvName(solventResName_); + unsigned int nsolvent = 0; + for (Topology::res_iterator res = topIn.ResStart(); res != topIn.ResEnd(); ++res) { + if ( res->Name() == solvName) { + nsolvent++; + resStat_[res-topIn.ResStart()] = VALIDATED; + // Set as terminal; TODO is this needed? Leap seems ok with not having TER for HOH + topIn.SetRes(res-topIn.ResStart()).SetTerminal(true); } } - mprintf("\tDetected %i disulfide bonds.\n", nDisulfides); + if (nsolvent > 0) mprintf("\t%u solvent residues.\n", nsolvent); } - // Prepare sugars - if (sugarMask.MaskStringSet()) { - mprintf("\tPreparing sugars selected by '%s'\n", sugarMask.MaskString()); - if (coords.Top().SetupIntegerMask( sugarMask )) return CpptrajState::ERR; - sugarMask.MaskInfo(); - if (sugarMask.None()) - mprintf("Warning: No sugar atoms selected by %s\n", sugarMask.MaskString()); - else { - CharMask cmask( sugarMask.ConvertToCharMask(), sugarMask.Nselected() ); - // Get sugar residue numbers - std::vector sugarResNums = coords.Top().ResnumsSelectedBy( sugarMask ); - // For each sugar residue, see if it is bonded to a non-sugar residue. - // If it is, remove that bond but record it. - for (std::vector::const_iterator rnum = sugarResNums.begin(); - rnum != sugarResNums.end(); ++rnum) - { - //Residue const& Res = coords.Top().Res(*rnum); - // See if we recognize this sugar. - if (IdentifySugar(*rnum, coords.TopPtr(), frameIn, cmask, outfile)) - return CpptrajState::ERR; - } // END loop over sugar residues + // Residue validation. + //mprintf("\tResidues with potential problems:\n"); + int fatal_errors = 0; + static const char* msg1 = "Potential problem : "; + static const char* msg2 = "Fatal problem : "; + for (ResStatArray::iterator it = resStat_.begin(); it != resStat_.end(); ++it) + { + LeapFxnGroupWarning(topIn, it-resStat_.begin()); + //if ( *it == VALIDATED ) + // mprintf("\t\t%s VALIDATED\n", topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + //else + // mprintf("\t\t%s UNKNOWN\n", topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + // ----- Warnings -------- + if ( *it == UNKNOWN ) { + SetType::const_iterator pname = pdb_res_names_.find( topIn.Res(it-resStat_.begin()).Name() ); + if (pname == pdb_res_names_.end()) + mprintf("\t%s%s is an unrecognized name and may not have parameters.\n", + msg1, topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + else + *it = VALIDATED; + } else if ( *it == SUGAR_NAME_MISMATCH ) { + mprintf("\t%s%s sugar anomer type and/or configuration is not consistent with name.\n", + msg1, topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + // ----- Fatal Errors ---- + } else if ( *it == SUGAR_UNRECOGNIZED_LINK_RES ) { + mprintf("\t%s%s is linked to a sugar but has no sugar-linkage form.\n", + msg2, topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + fatal_errors++; + } else if ( *it == SUGAR_UNRECOGNIZED_LINKAGE ) { + mprintf("\t%s%s is a sugar with an unrecognized linkage.\n", + msg2, topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + fatal_errors++; + } else if ( *it == SUGAR_NO_LINKAGE ) { + mprintf("\t%s%s is an incomplete sugar with no linkages.\n", + msg2, topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + fatal_errors++; + } else if ( *it == SUGAR_NO_CHAIN_FOR_LINK ) { + mprintf("\t%s%s could not identify chain atoms for determining linkages.\n", + msg2, topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + fatal_errors++; +/* } else if ( *it == SUGAR_MISSING_C1X ) { // TODO should this be a warning + mprintf("\t%s%s Sugar is missing anomeric carbon substituent.\n", + msg2, topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + fatal_errors++;*/ + } else if ( *it == SUGAR_SETUP_FAILED ) { + mprintf("\t%s%s Sugar setup failed and could not be identified.\n", + msg2, topIn.TruncResNameOnumId(it-resStat_.begin()).c_str()); + fatal_errors++; } - // Bonds to sugars have been removed, so regenerate molecule info - coords.TopPtr()->DetermineMolecules(); } // Try to set terminal residues if (!molMasks.empty() || determineMolMask.MaskStringSet()) { // Reset terminal status - for (int rnum = 0; rnum != coords.Top().Nres(); rnum++) - coords.TopPtr()->SetRes(rnum).SetTerminal(false); + for (int rnum = 0; rnum != topIn.Nres(); rnum++) + topIn.SetRes(rnum).SetTerminal(false); // The final residue of each molMask is terminal for (std::vector::const_iterator mask = molMasks.begin(); mask != molMasks.end(); ++mask) { //std::vector Rnums = coords.Top().ResnumsSelectedBy( *mask ); int lastAtom = mask->back(); - int lastRes = coords.Top()[lastAtom].ResNum(); + int lastRes = topIn[lastAtom].ResNum(); mprintf("\tSetting residue %s as terminal.\n", - coords.Top().TruncResNameNum(lastRes).c_str()); - coords.TopPtr()->SetRes(lastRes).SetTerminal( true ); + topIn.TruncResNameOnumId(lastRes).c_str()); + topIn.SetRes(lastRes).SetTerminal( true ); } // Set ter based on connectivity if (determineMolMask.MaskStringSet()) { - if (FindTerByBonds(coords.TopPtr(), determineMolMask)) { + if (FindTerByBonds(topIn, determineMolMask)) { mprinterr("Error: Could not set TER by connectivity.\n"); return CpptrajState::ERR; } } } - + + // Setup output COORDS + outCoords->CoordsSetup( topIn, coords.CoordsInfo() ); + outCoords->AddFrame( frameIn ); + + if (!pdbout.empty()) { + Trajout_Single PDB; + PDB.SetDebug( debug_ ); + if (PDB.InitTrajWrite( pdbout, "topresnum " + pdb_ter_arg, State.DSL(), TrajectoryFile::PDBFILE)) { + mprinterr("Error: Could not initialize output PDB\n"); + return CpptrajState::ERR; + } + if (PDB.SetupTrajWrite(outCoords->TopPtr(), outCoords->CoordsInfo(), 1)) { + mprinterr("Error: Could not set up output PDB\n"); + return CpptrajState::ERR; + } + PDB.PrintInfo(1); + PDB.WriteSingle(0, frameIn); + PDB.EndTraj(); + } + + outfile->CloseFile(); + + if (fatal_errors > 0) { + if (errorsAreFatal_) { + mprinterr("Error: %i errors were encountered that will prevent LEaP from running successfully.\n", fatal_errors); + return CpptrajState::ERR; + } else { + mprintf("Warning: %i errors were encountered that will prevent LEaP from running successfully.\n", fatal_errors); + mprintf("Warning: Continuing on anyway, but final structure **NEEDS VALIDATION**.\n"); + } + } + // Run leap if needed + if (!leapffname.empty()) { + if (RunLeap( leapffname, leapfilename )) { + mprinterr("Error: Running leap failed.\n"); + return CpptrajState::ERR; + } + } return CpptrajState::OK; } diff --git a/src/Exec_PrepareForLeap.h b/src/Exec_PrepareForLeap.h index a42a15290b..8024a1d32e 100644 --- a/src/Exec_PrepareForLeap.h +++ b/src/Exec_PrepareForLeap.h @@ -1,20 +1,301 @@ #ifndef INC_EXEC_PREPAREFORLEAP_H #define INC_EXEC_PREPAREFORLEAP_H #include "Exec.h" +#include "AtomMap.h" +#include +#include +#include +class AtomMask; class CharMask; class CpptrajFile; /// Do common tasks to prepare a structure to be loaded into tleap class Exec_PrepareForLeap : public Exec { public: - Exec_PrepareForLeap() : Exec(COORDS) { SetHidden(true); } + Exec_PrepareForLeap(); void Help() const; DispatchObject* Alloc() const { return (DispatchObject*)new Exec_PrepareForLeap(); } RetType Execute(CpptrajState&, ArgList&); private: + /// Hold indices for sugar + class Sugar; + /// Hold indices for sugar link atoms + class Link; + /// Hold information for the various functional group types (FunctionalGroupType) + class FunctionalGroup; + /// Hold general info for a specific sugar + class SugarToken; + + typedef std::vector Iarray; + enum FunctionalGroupType { G_SO3 = 0, G_CH3, G_ACX, G_OH, G_OME, UNRECOGNIZED_GROUP }; + enum ResStatType { UNKNOWN = 0, + VALIDATED, + SUGAR_UNRECOGNIZED_LINK_RES, + SUGAR_UNRECOGNIZED_LINKAGE, + SUGAR_NO_LINKAGE, + SUGAR_NO_CHAIN_FOR_LINK, + SUGAR_NAME_MISMATCH, + //SUGAR_MISSING_C1X, + SUGAR_SETUP_FAILED }; + typedef std::vector ResStatArray; + + /// Base ring type + enum RingTypeEnum { PYRANOSE = 0, ///< Ring is 5 carbons, 1 oxygen + FURANOSE, ///< Ring is 4 carbons, 1 oxygen + UNKNOWN_RING ///< Some unknown ring type + }; + /// Sugar form + enum FormTypeEnum { ALPHA = 0, BETA, UNKNOWN_FORM }; + /// Sugar chirality + enum ChirTypeEnum { IS_D, IS_L, UNKNOWN_CHIR }; + + /// Keep synced with FunctionalGroupType + static const char* FunctionalGroupStr_[]; + /// Keep synced with RingTypeEnum + static const char* ringstr_[]; + /// Keep synced with FormTypeEnum + static const char* formstr_[]; + /// Keep synced with ChirTypeEnum + static const char* chirstr_[]; + + inline void ChangeResName(Residue&, NameType const&) const; + inline void ChangeAtomName(Atom&, NameType const&) const; + + /// Set a reduced PDB res to glycam map when dat file not found. + void SetGlycamPdbResMap(); + /// Load PDB res to glycam map from dat file + int LoadGlycamPdbResMap(std::string const&); + /// Set PDB residue names recognized by Amber FFs + void SetPdbResNames(); + /// Load PDB residue names recognized by Amber FFs from dat file + int LoadPdbResNames(std::string const&); + void LeapBond(int,int,Topology const&, CpptrajFile*) const; - int IdentifySugar(int, Topology*, Frame const&, CharMask const&, CpptrajFile*) const; - int FindTerByBonds(Topology*, CharMask const&) const; +// int CalcStereocenterTorsion(double&, int, Topology const&, Frame const&) const; + int FindRemainingChainCarbons(Iarray&, int, Topology const&, int, Iarray const&) const; + /// Try to find any missing bonds to C1 atoms +// int FindSugarC1Linkages(Sugar const&, Topology&, Frame const&) const; + /// Determine orientation around anomeric carbon + int CalcAnomericTorsion(double&, int, int, int, Iarray const&, + Topology const&, Frame const&) const; + /// Determine orientation around anomeric reference carbon + int CalcAnomericRefTorsion(double&, int, int, int, Iarray const&, + Topology const&, Frame const&) const; + /// Determine orientation around configurational carbon + int CalcConfigCarbonTorsion(double&, int, Iarray const&, + Topology const&, Frame const&) const; + + /// \return Sugar with atom indices set up + Sugar IdSugarRing(int, Topology const&) const; + /// Change PDB atom names to Glycam names + int ChangePdbAtomNamesToGlycam(std::string const&, Residue const&, + Topology&, FormTypeEnum) const; + /// Determine form/chirality for furanose + int DetermineUpOrDown(SugarToken&, Sugar const&, Topology const&, Frame const&) const; + /// Determine form/chirliaty for pyranose + int DetermineAnomericForm(SugarToken&, Sugar&, Topology const&, Frame const&) const; + /// \return Glycam linkage code for given link atoms + std::string GlycamLinkageCode(std::set const&, Topology const&) const; + /// Determine linkages for the sugar + std::string DetermineSugarLinkages(Sugar const&, CharMask const&, Topology&, ResStatArray&, + CpptrajFile*, std::set&) const; + /// Try to identify sugar name, form, and linkages + int IdentifySugar(Sugar&, Topology&, Frame const&, CharMask const&, CpptrajFile*, std::set&); + /// Try to find missing linkages to anomeric carbon in sugar. + int FindSugarC1Linkages(int, int, Topology&, Frame const&) const; + /// \return identity of the group bonded to given atom + FunctionalGroupType IdFunctionalGroup_Silent(Iarray&, int, int, int, Topology const&) const; + /// \return identity of the group bonded to given atom, print to stdout + FunctionalGroupType IdFunctionalGroup(Iarray&, int, int, int, Topology const&) const; + /// Determine if sugar has sulfates that need SO3 residue(s) + int CheckForFunctionalGroups(Sugar&, Topology&, Frame&) const; + /// Determine if sugar is terminal and need an ROH residue + int CheckIfSugarIsTerminal(Sugar&, Topology&, Frame&) const; + /// Attempt to fix any issues with sugars + int FixSugarsStructure(std::vector&, std::string const&, Topology&, Frame&, + bool, bool) const; + + int PrepareSugars(std::string const&, std::vector&, Topology&, Frame const&, CpptrajFile*); + int FindTerByBonds(Topology&, CharMask const&) const; + int SearchForDisulfides(double, std::string const&, std::string const&, bool, + Topology&, Frame const&, CpptrajFile*); + /// \return true if residue name is a recognized PDB name + bool IsRecognizedPdbRes(NameType const&) const; + /// \return Array of residue nums with unrecognized names + Iarray GetUnrecognizedPdbResidues(Topology const&) const; + /// \return Array indices of isolated unrecognized residues + Iarray GetIsolatedUnrecognizedResidues(Topology const&, Iarray const&) const; + /// Remove specified atoms + int ModifyCoords(Topology&, Frame&, bool, std::string const&, std::string const&, + std::string const&, Iarray const&) const; + int RemoveHydrogens(Topology&, Frame&) const; + /** Try to determine protonation state of histidines from any hydrogens present. */ + int DetermineHisProt(Topology&, + NameType const&, NameType const&, + NameType const&, NameType const&, NameType const&, NameType const&) const; + /// Run leap to generate topology, perform any modifications + int RunLeap(std::string const&, std::string const&) const; + /// Print a warning for residues that will need modification after leap + static void LeapFxnGroupWarning(Topology const&, int); + + typedef std::pair PairType; + typedef std::map MapType; + MapType pdb_to_glycam_; ///< Map PDB residue names to sugar information tokens + + typedef std::set SetType; + SetType pdb_res_names_; ///< PDB residue names recognized by Amber FFs + + ResStatArray resStat_; ///< Contain status of each residue + + typedef std::pair NamePairType; + typedef std::map NameMapType; + + static void PrintAtomNameMap(const char*, std::vector const&); + + /// Hold maps of pdb atom names to glycam atom names; multiple residues may share a map + std::vector pdb_glycam_name_maps_; + /// Hold maps of pdb atom names to glycam atom names (res in alpha form) + std::vector pdb_glycam_name_maps_A_; + /// Hold maps of pdb atom names to glycam atom names (res in beta form) + std::vector pdb_glycam_name_maps_B_; + + typedef std::pair ResIdxPairType; + typedef std::map ResIdxMapType; + /// Map glycam residue chars to pdb-glycam atom name map index (pdb_glycam_name_maps_) + ResIdxMapType glycam_res_idx_map_; + + /// Map pdb residue names to glycam linkage residue names + NameMapType pdb_glycam_linkageRes_map_; std::string leapunitname_; + bool errorsAreFatal_; ///< If false, try to skip errors. + bool hasGlycam_; ///< If true, assume sugars already have glycam names + bool useSugarName_; ///< If true, base form/chirality on name instead of geometry + int debug_; ///< Debug level + std::string solventResName_; ///< Solvent residue name + //std::string terminalHydroxylName_; ///< Terminal hydroxyl name FIXME this info should be in a separate file + AtomMap myMap_; + std::vector functionalGroups_; ///< Recognized functional groups (FunctionalGroupType). }; +// ----- Sugar class ---------------------------------------------------------- +class Exec_PrepareForLeap::Sugar { + public: + + /// Sugar status. Keep synced with StatTypeStr_ + enum StatType { SETUP_OK = 0, ///< Regular sugar, setup complete + MISSING_O, ///< Could not find ring oxygen + MULTIPLE_O, ///< Multiple potential ring oxygen atoms + MISSING_CHAIN, ///< Could not find all chain carbons + MISSING_ANO_REF, ///< Missing anomeric reference atom + MISSING_CONFIG, ///< Missing configurational carbon + MISSING_C1X ///< Missing C1 X substituent + }; + /// CONSTRUCTOR - Status and residue first atom, incomplete setup + Sugar(StatType, int); + /// CONSTRUCTOR - Status, ring O, anomeric, ring atoms, chain atoms, incomplete setup + Sugar(StatType, int, int, Iarray const&,Iarray const&); + /// CONSTRUCTOR - ring O, Anomeric, Anomeric Ref, Highest Sterocenter, ring atoms, chain atoms, isMissingAtoms + Sugar(int,int,int,int,Iarray const&,Iarray const&, bool); + + inline int ResNum(Topology const&) const; + StatType Status() const { return stat_; } + int RingOxygenAtom() const { return ring_oxygen_atom_; } + int AnomericAtom() const { return anomeric_atom_; } + int AnomericRefAtom() const { return ano_ref_atom_; } + int HighestStereocenter() const { return highest_stereocenter_; } + RingTypeEnum RingType() const { return ringType_; } + bool IsMissingAtoms() const { return isMissingAtoms_; } + Iarray const& RingAtoms() const { return ring_atoms_; } + int RingEndAtom() const { return ring_atoms_.back(); } + Iarray const& ChainAtoms() const { return chain_atoms_; } +// typedef std::vector::const_iterator const_iterator; +// const_iterator ringbegin() const { return ring_atoms_.begin(); } +// const_iterator ringend() const { return ring_atoms_.end(); } + + bool NotSet() const { return (stat_ != SETUP_OK); } + /// \return Number of ring atoms + unsigned int NumRingAtoms() const; + void PrintInfo(Topology const&) const; + /// Remap internal indices according to given atom map. + void RemapIndices(Iarray const&, int, int); + + void SetStatus(StatType s) { stat_ = s; } + private: + /// Strings corresponding to StatType + static const char* StatTypeStr_[]; + + StatType stat_; ///< Setup status + int ring_oxygen_atom_; ///< Index of the ring oxygen atom + int anomeric_atom_; ///< Index of the anomeric C atom (ring start) + int ano_ref_atom_; ///< Index of the anomeric reference C atom + int highest_stereocenter_; ///< Index of the highest stereocenter in the carbon chain + RingTypeEnum ringType_; ///< Will be set to ring type + bool isMissingAtoms_; ///< True if original PDB indicates sugar has missing atoms. + Iarray ring_atoms_; ///< Index of all non-oxygen ring atoms + Iarray chain_atoms_; ///< Index of all chain carbon atoms (from anomeric carbon). +}; +// ----- Link class ------------------------------------------------------------ +class Exec_PrepareForLeap::Link { + public: + /// CONSTRUCTOR + Link() : idx_(-1), position_(-1) {} + /// CONSTRUCTOR - index, position (starting from 1 at the anomeric carbon) + Link(int i, int p) : idx_(i), position_(p) {} + /// \return Index in topology + int Idx() const { return idx_; } + /// \return Index in carbon chain (starting from 1 at the anomeric carbon) + int Position() const { return position_; } + /// First sort by position, then absolute index + bool operator<(Link const& rhs) const { + if (position_ == rhs.position_) { + return (idx_ < rhs.idx_); + } else { + return position_ < rhs.position_; + } + } + private: + int idx_; ///< Atom index in topology + int position_; ///< Position in sugar carbon chain, starting from 1 at the anomeric carbon +}; +// ----- FunctionalGroup class ------------------------------------------------- +class Exec_PrepareForLeap::FunctionalGroup { + public: + FunctionalGroup(); + private: + NameType resname_; ///< Functional group residue name. + std::vector anames_; ///< Functional group atom names. Heavy atoms first. + Atom::AtomicElementType chargeAtom_; ///< Element of atom which needs charge adjusted. + double chargeOffset_; ///< Charge offset for adjusting charge. +}; +// ----- SugarToken class ------------------------------------------------------ +class Exec_PrepareForLeap::SugarToken { + public: + /// CONSTRUCTOR + SugarToken(); + /// CONSTRUCTOR - name, glycam code, form, chirality, ring type + SugarToken(std::string const&, std::string const&, FormTypeEnum, ChirTypeEnum, RingTypeEnum); + /// CONSTRUCTOR - ring type + SugarToken(RingTypeEnum); + /// /return , set up from line: ' ' + std::string SetFromLine(ArgList const&); + /// \return string containing token info + std::string InfoStr() const; + + std::string const& FullName() const { return name_; } + std::string const& GlycamCode() const { return glycamCode_; } + FormTypeEnum Form() const { return form_; } + ChirTypeEnum Chirality() const { return chir_; } + RingTypeEnum RingType() const { return ring_; } + + void SetChirality(ChirTypeEnum c) { chir_ = c; } + void SetForm(FormTypeEnum f) { form_ = f; } + void SetRingType(RingTypeEnum r) { ring_ = r; } + private: + std::string name_; ///< Full sugar name + //std::string resname_; ///< PDB residue name + std::string glycamCode_; ///< Glycam residue code + FormTypeEnum form_; ///< Sugar form + ChirTypeEnum chir_; ///< Sugar chirality + RingTypeEnum ring_; ///< Sugar ring type +}; + #endif diff --git a/src/LeapInterface.cpp b/src/LeapInterface.cpp new file mode 100644 index 0000000000..d2327ff497 --- /dev/null +++ b/src/LeapInterface.cpp @@ -0,0 +1,131 @@ +#include "LeapInterface.h" +#include "ArgList.h" +#include "CpptrajFile.h" +#include "CpptrajStdio.h" +#include "File_TempName.h" +#include "StringRoutines.h" +#include + +using namespace Cpptraj; +/** CONSTRUCTOR */ +LeapInterface::LeapInterface() : debug_(0) {} + +/** CONSTRUCTOR - set debug level */ +LeapInterface::LeapInterface(int d) : debug_(d) {} + +/** Set up leap to run. */ +int LeapInterface::AddInputFile(std::string const& fname) { + if (fname.empty()) return 1; + input_files_.push_back( fname ); + return 0; +} + +/** Add command to run after input is sourced. */ +int LeapInterface::AddCommand(std::string const& cmd) { + if (cmd.empty()) return 1; + commands_.push_back( cmd ); + return 0; +} + +/** Clear all input files. */ +void LeapInterface::ClearInputFiles() { + input_files_.clear(); +} + +/** Execute the leap process */ +int LeapInterface::execute_leap(FileName const& input) const { +# ifdef _MSC_VER + return 1; +# else /* _MSC_VER */ + // Add source commands and quit to temp leap input + CpptrajFile leapin; + + if (leapin.OpenWrite(input)) { + mprinterr("Error: Could not open temporary leap input file '%s'\n", input.full()); + return 1; + } + + for (Sarray::const_iterator it = input_files_.begin(); it != input_files_.end(); ++it) + leapin.Printf("source %s\n", it->c_str()); + for (Sarray::const_iterator it = commands_.begin(); it != commands_.end(); ++it) + leapin.Printf("%s\n", it->c_str()); + leapin.Printf("quit\n"); + + leapin.CloseFile(); + + std::string cmd("tleap -f " + input.Full()); + if (debug_ > 0) mprintf("DEBUG: %s\n", cmd.c_str()); + +// int err = system( cmd.c_str() ); + Sarray errorMessages; + + CpptrajFile leapout; + if (debug_ > 0 || !leapOutName_.empty()) { + if (leapout.OpenWrite(leapOutName_)) { + mprinterr("Error: Could not open leap output file '%s'\n", leapOutName_.c_str()); + return 1; + } + } + + FILE* file = popen(cmd.c_str(), "r"); + if (file == 0) { + mprinterr("Error: Could not execute '%s'\n", cmd.c_str()); + return 1; + } + + static const unsigned int BUFSIZE = 1023; + char buffer[BUFSIZE+1]; + char* ptr = fgets(buffer, BUFSIZE, file); + bool cleanExit = false; + std::string exitLine; + while (ptr != 0) { + std::string line(ptr); + if (leapout.IsOpen()) + leapout.Write(line.c_str(), line.size()); + std::size_t found = line.find("FATAL:"); + if (found != std::string::npos) + errorMessages.push_back( NoTrailingWhitespace(line) ); + found = line.find("Exiting LEaP"); + if (found != std::string::npos) { + cleanExit = true; + exitLine = line; + } + ptr = fgets(buffer, BUFSIZE, file); + } + + leapout.CloseFile(); + pclose(file); + + if (!cleanExit) return 1; + if (debug_ > 0) mprintf("DEBUG: Leap Exit line '%s'\n", exitLine.c_str()); + ArgList exitArgs(exitLine, " :=;."); + int nerr = exitArgs.getKeyInt("Errors", -1); + int nwarn = exitArgs.getKeyInt("Warnings", -1); + int nnotes = exitArgs.getKeyInt("Notes", -1); + mprintf("\tLeap Errors= %i Warnings= %i Notes= %i\n", nerr, nwarn, nnotes); + if (nerr == -1 || nerr > 0) { + for (Sarray::const_iterator it = errorMessages.begin(); it != errorMessages.end(); ++it) + mprintf("%s\n", it->c_str()); + return 1; + } + return 0; +# endif /* _MSC_VER */ +} + +/** Run leap. */ +int LeapInterface::RunLeap() const { +# ifdef _MSC_VER + // popen/pclose does not really work on windows. + mprinterr("Error: LEaP interface cannot be used on windows.\n"); + return 1; +# else + // Create temporary leap input file + FileName tmp_leap_input = File::GenTempName(); + + int err = execute_leap( tmp_leap_input ); + + // Free up temp name + File::FreeTempName( tmp_leap_input ); + return err; +# endif +} diff --git a/src/LeapInterface.h b/src/LeapInterface.h new file mode 100644 index 0000000000..3ac76006a2 --- /dev/null +++ b/src/LeapInterface.h @@ -0,0 +1,34 @@ +#ifndef INC_LEAPINTERFACE_H +#define INC_LEAPINTERFACE_H +#include +#include +class FileName; +namespace Cpptraj { +/// Provide an interface to generate a topology from Amber LEaP +class LeapInterface { + public: + /// CONSTRUCTOR + LeapInterface(); + /// CONSTRUCTOR - debug level + LeapInterface(int); + /// Add input file + int AddInputFile(std::string const&); + /// Add command to run after input files are sourced + int AddCommand(std::string const&); + /// Clear input files + void ClearInputFiles(); + /// Run leap + int RunLeap() const; + private: + typedef std::vector Sarray; + + /// Execute leap process + int execute_leap(FileName const&) const; + + Sarray input_files_; ///< Array of leap input files to source + Sarray commands_; ///< Array of leap commands to run after files are sourced + std::string leapOutName_; ///< Leap output file name + int debug_; ///< Debug level +}; +} +#endif diff --git a/src/Makefile b/src/Makefile index 16bc99ec01..8f3e72ab6d 100644 --- a/src/Makefile +++ b/src/Makefile @@ -38,6 +38,8 @@ install_dat: cp ../dat/BONDTYPE_CHECK.TAB $(CPPTRAJDAT)/ cp ../dat/Karplus.txt $(CPPTRAJDAT)/ cp ../dat/README $(CPPTRAJDAT)/ + cp ../dat/Carbohydrate_PDB_Glycam_Names.txt $(CPPTRAJDAT)/ + cp ../dat/PDB_ResidueNames.txt $(CPPTRAJDAT)/ # Static libraries --------------------- #$(CPPTRAJLIB)/libcpptraj.a: $(LIBCPPTRAJ_OBJECTS) $(FFT_TARGET) $(CUDA_TARGET) diff --git a/src/MapAtom.cpp b/src/MapAtom.cpp index 6c2bae443c..4801b216cb 100644 --- a/src/MapAtom.cpp +++ b/src/MapAtom.cpp @@ -1,20 +1,24 @@ #include "MapAtom.h" -// TODO: Just set the char to whatever the atomic weight is? -const char MapAtom::AtomicElementChar[Atom::NUMELEMENTS_] = { 0, + +/** Try to assign more common elements letters that are like + * their names; for less common elements just use whatever + * characters are handy. + */ +const char MapAtom::AtomicElementChar_[Atom::NUMELEMENTS_] = { 0, 'H', 'B', 'C', 'N', 'O', 'F', 'P', 'S', 'X', 'Y', 'f', 'c', 'I', 'M', 'U', 'L', 'K', 'R', - 'E', 'Z', 'n', 0, 0, 0, - 0, 0, 0, 0, 0, 0, - 0, 0, 0, 0, 0, 0, - 0, 0, 0, 0, 0, 0, - 0, 0, 0, 0, 0, 0, - 0, 0, 0, 0, 0, 0, - 0, 0, 0, 0, 0, 0, - 0, 0, 0, 0, 0, 0, - 0, 0, 0, 0, 0, 0, - 0, 0, - 0 + 'E', 'Z', 'n', 'A', 'r', 'a', + 's', 'G', 't', 'b', '{', 'i', + 'h', 'o', 'D', '}', '|', '~', + '!', '"', '#', '$', '%', '&', + '(', ')', '*', '+', ',', '-', + '.', '/', '0', '1', '2', '3', + '4', '5', '6', '7', '8', '9', + ':', ';', '<', '=', '>', '?', + '@', '[', '\\', ']', '^', '_', + '\'', '`', 'm', + 'x' }; /// CONSTRUCTOR @@ -51,7 +55,7 @@ MapAtom::MapAtom(const Atom& rhs, const double* xyzIn) : Atom(rhs), isMapped_(false), complete_(false), Nduplicated_(0), - name_(AtomicElementChar[Element()]) + name_(AtomicElementChar_[Element()]) { std::copy( xyzIn, xyzIn + 3, xyz_ ); } diff --git a/src/MapAtom.h b/src/MapAtom.h index 58f259ad67..d82afa252d 100644 --- a/src/MapAtom.h +++ b/src/MapAtom.h @@ -31,7 +31,7 @@ class MapAtom : public Atom { void SetNotComplete() { complete_ = false; } void SetNotChiral() { isChiral_ = false; } private: - static const char AtomicElementChar[]; + static const char AtomicElementChar_[]; double xyz_[3]; ///< Coordinates of atom bool isChiral_; ///< true: Atom is a chiral center bool boundToChiral_; ///< true: Atom is bound to a chiral center. diff --git a/src/PDBfile.cpp b/src/PDBfile.cpp index 2e47e8211c..9b33ae2358 100644 --- a/src/PDBfile.cpp +++ b/src/PDBfile.cpp @@ -1,14 +1,173 @@ #include // sscanf #include // atoi, atof #include // strncmp +#include // std::copy #include "PDBfile.h" #include "CpptrajStdio.h" +#include "StringRoutines.h" // integerToString +// ----- SSBOND Class ---------------------------------------------------------- +PDBfile::SSBOND::SSBOND() : + idx1_(-1), idx2_(-1), rnum1_(-1), rnum2_(-1), + chain1_(' '), chain2_(' '), icode1_(' '), icode2_(' ') +{ + std::fill(name1_, name1_+4, '\0'); + std::fill(name2_, name1_+4, '\0'); +} + +PDBfile::SSBOND::SSBOND(int idx1, int idx2, Residue const& r1, Residue const& r2) : + idx1_( idx1), idx2_( idx2), + rnum1_( r1.OriginalResNum()), rnum2_( r2.OriginalResNum()), + chain1_(r1.ChainId()), chain2_(r2.ChainId()), + icode1_(r1.Icode()), icode2_(r2.Icode()) +{ + std::copy(r1.c_str(), r1.c_str()+3, name1_); + name1_[3] = '\0'; + std::copy(r2.c_str(), r2.c_str()+3, name2_); + name2_[3] = '\0'; +} + +PDBfile::SSBOND::SSBOND(SSBOND const& rhs) : + idx1_( rhs.idx1_), idx2_( rhs.idx2_), + rnum1_( rhs.rnum1_), rnum2_( rhs.rnum2_), + chain1_(rhs.chain1_), chain2_(rhs.chain2_), + icode1_(rhs.icode1_), icode2_(rhs.icode2_) +{ + std::copy(rhs.name1_, rhs.name1_+4, name1_); + std::copy(rhs.name2_, rhs.name2_+4, name2_); +} + +PDBfile::SSBOND& PDBfile::SSBOND::operator=(SSBOND const& rhs) { + if (this != &rhs) { + idx1_ = rhs.idx1_; + idx2_ = rhs.idx2_; + rnum1_ = rhs.rnum1_; + rnum2_ = rhs.rnum2_; + chain1_ = rhs.chain1_; + chain2_ = rhs.chain2_; + icode1_ = rhs.icode1_; + icode2_ = rhs.icode2_; + std::copy(rhs.name1_, rhs.name1_+3, name1_); + std::copy(rhs.name2_, rhs.name2_+3, name2_); + } + return *this; +} + +// ----- SymOp Class ----------------------------------------------------------- +/** CONSTRUCTOR - no op. */ +PDBfile::SymOp::SymOp() : idx_(1), ix_(5), iy_(5), iz_(5) +{} + +/** CONSTRUCTOR - construct from NNNMMM character string. */ +PDBfile::SymOp::SymOp(const char* ptr) : idx_(1), ix_(5), iy_(5), iz_(5) +{ + if (ptr == 0) return; + if (ptr[0] == ' ' && ptr[1] == ' ' && ptr[2] == ' ' && + ptr[3] == ' ' && ptr[4] == ' ' && ptr[5] == ' ') + { + idx_ = 1; + ix_ = 5; + iy_ = 5; + iz_ = 5; + return; + } + // DO NNN + char numstr[4]; + numstr[0] = ptr[0]; + numstr[1] = ptr[1]; + numstr[2] = ptr[2]; + numstr[3] = '\0'; + // TODO check for overflow? Shouldnt be possible with a 3 digit number + idx_ = (Itype)atoi( numstr ); + // DO MMM + numstr[1] = '\0'; + numstr[0] = ptr[3]; + ix_ = (Itype)atoi(numstr); + numstr[0] = ptr[4]; + iy_ = (Itype)atoi(numstr); + numstr[0] = ptr[5]; + iz_ = (Itype)atoi(numstr); + //mprintf("DEBUG: idx= %hu ix= %hu iy= %hu iz= %hu\n", idx_, ix_, iy_, iz_); +} + +/** \return String containing NNNMMM code. */ +std::string PDBfile::SymOp::OpString() const { + std::string out; + std::string nstr = integerToString( (int)idx_ ); + if (idx_ > 99) + out.assign( nstr ); + else if (idx_ > 9) + out = " " + nstr; + else + out = " " + nstr; + out.append( integerToString( ix_ ) ); + out.append( integerToString( iy_ ) ); + out.append( integerToString( iz_ ) ); + return out; +} + +// ----- Link Class ------------------------------------------------------------ +PDBfile::Link::Link() : rnum1_(-1), rnum2_(-1), altloc1_(' '), altloc2_(' '), + chain1_(' '), chain2_(' '), icode1_(' '), icode2_(' ') +{ + std::fill(aname1_, aname1_+5, '\0'); + std::fill(aname2_, aname2_+5, '\0'); + std::fill(rname1_, rname1_+4, '\0'); + std::fill(rname2_, rname2_+4, '\0'); +} + +PDBfile::Link::Link(const char* a1, char alt1, const char* r1, char ch1, int rnum1, char code1, + const char* a2, char alt2, const char* r2, char ch2, int rnum2, char code2, + SymOp const& S1, SymOp const& S2) : + rnum1_(rnum1), rnum2_(rnum2), altloc1_(alt1), altloc2_(alt2), chain1_(ch1), chain2_(ch2), + icode1_(code1), icode2_(code2), sym1_(S1), sym2_(S2) +{ + std::copy(a1, a1+4, aname1_); aname1_[4] = '\0'; + std::copy(a2, a2+4, aname2_); aname2_[4] = '\0'; + std::copy(r1, r1+3, rname1_); rname1_[3] = '\0'; + std::copy(r2, r2+3, rname2_); rname2_[3] = '\0'; +} + +/** Link COPY CONSTRUCTOR */ +PDBfile::Link::Link(Link const& rhs) : rnum1_(rhs.rnum1_), rnum2_(rhs.rnum2_), + altloc1_(rhs.altloc1_), altloc2_(rhs.altloc2_), + chain1_(rhs.chain1_), chain2_(rhs.chain2_), + icode1_(rhs.icode1_), icode2_(rhs.icode2_), + sym1_(rhs.sym1_), sym2_(rhs.sym2_) +{ + std::copy(rhs.aname1_, rhs.aname1_+5, aname1_); + std::copy(rhs.aname2_, rhs.aname2_+5, aname2_); + std::copy(rhs.rname1_, rhs.rname1_+4, rname1_); + std::copy(rhs.rname2_, rhs.rname2_+4, rname2_); +} + +/** Link ASSIGNMENT */ +PDBfile::Link& PDBfile::Link::operator=(Link const& rhs) { + if (this != &rhs) { + rnum1_ = rhs.rnum1_; + rnum2_ = rhs.rnum2_; + altloc1_ = rhs.altloc1_; + altloc2_ = rhs.altloc2_; + chain1_ = rhs.chain1_; + chain2_ = rhs.chain2_; + icode1_ = rhs.icode1_; + icode2_ = rhs.icode2_; + sym1_ = rhs.sym1_; + sym2_ = rhs.sym2_; + std::copy(rhs.aname1_, rhs.aname1_+4, aname1_); + std::copy(rhs.aname2_, rhs.aname2_+4, aname2_); + std::copy(rhs.rname1_, rhs.rname1_+3, rname1_); + std::copy(rhs.rname2_, rhs.rname2_+3, rname2_); + } + return *this; +} + +// ===== PDBfile class ========================================================= /// PDB record types // NOTE: Must correspond with PDB_RECTYPE -const char* PDBfile::PDB_RECNAME[] = { +const char* PDBfile::PDB_RECNAME_[] = { "ATOM ", "HETATM", "CRYST1", "TER ", "END ", "ANISOU", "EndRec", - "CONECT", "LINK ", "REMARK", 0 }; + "CONECT", "LINK ", "REMARK", "REMARK", "REMARK", 0 }; /// CONSTRUCTOR PDBfile::PDBfile() : @@ -120,13 +279,89 @@ PDBfile::PDB_RECTYPE PDBfile::NextRecord() { recType_ = END; else if (strncmp(linebuffer_,"REMARK",6)==0) { // REMARK record. - if (linebuffer_[7] == '4' && linebuffer_[8] == '6' && - linebuffer_[9] == '5' && linebuffer_[11] == 'M') + // 111111111122222222 + // 0123456789012345678901234567 + // REMARK 465 MISSING RESIDUES + // REMARK 470 MISSING ATOM + // REMARK 610 MISSING HETEROATOM + if (linebuffer_[7] == '4' && linebuffer_[8] == '6' && linebuffer_[9] == '5') recType_ = MISSING_RES; + else if (linebuffer_[7] == '4' && linebuffer_[8] == '7' && linebuffer_[9] == '0') + recType_ = MISSING_ATOM; + else if (linebuffer_[7] == '6' && linebuffer_[8] == '1' && linebuffer_[9] == '0') + recType_ = MISSING_HET; } return recType_; } +/** Get a residue from line with format: + * 1111111111222222 + * 01234567890123456789012345 + * REMARK XXX M RES C SSEQI + */ +Residue PDBfile::missing_res() const { + // parse out res name + std::string currentname; + currentname.assign(linebuffer_+15, 3); + // get chain + char currentchain = linebuffer_[19]; + // get insertion code + char currenticode = linebuffer_[26]; + // parse out res number + std::string numbuf; + numbuf.assign(linebuffer_+21, 5); + //char numbuf[6]; + //std::copy(linebuffer_+21, linebuffer_+26, numbuf); + //numbuf[5] = '\0'; + int currentres = atoi(numbuf.c_str()); + //mprintf("DEBUG: Missing residue %s %i icode= %c chain= %c\n", + // currentname.c_str(), currentres, currenticode, currentchain); + return Residue(currentname, currentres, currenticode, currentchain); +} + + +/** Get a list of missing residues from the PDB file. */ // TODO record MODEL +int PDBfile::Get_Missing_Res(std::vector& missingResidues) { + bool inMissing = false; + while (recType_ == MISSING_RES) { + //mprintf("DEBUG: rectype=%i %s", (int)recType_, linebuffer_); + if (!inMissing) { + // Actual missing residues starts after: + // 11111111112222222 + // 012345678901234567890123456 + // REMARK 465 M RES C SSSEQI + if (linebuffer_[13] == 'M' && linebuffer_[15] == 'R' && linebuffer_[19] == 'C') + inMissing = true; + } else { + missingResidues.push_back( missing_res() ); + } + NextRecord(); + //mprintf("DEBUG: rectype=%i\n", (int)recType_); + } + return 0; +} + +/** Get a list of residues missing heteroatoms */ +int PDBfile::Get_Missing_Het(std::vector& missingHet) { + bool inMissing = false; + while (recType_ == MISSING_HET) { + //mprintf("DEBUG: rectype=%i %s", (int)recType_, linebuffer_); + if (!inMissing) { + // Actual missing residues starts after: + // 11111111112222222 + // 012345678901234567890123456 + // REMARK 610 M RES C SSEQI + if (linebuffer_[13] == 'M' && linebuffer_[15] == 'R' && linebuffer_[19] == 'C') + inMissing = true; + } else { + missingHet.push_back( missing_res() ); + } + NextRecord(); + //mprintf("DEBUG: rectype=%i\n", (int)recType_); + } + return 0; +} + /** \return Atom alt. loc. code from PDB ATOM/HETATM line. */ char PDBfile::pdb_AltLoc() const { return linebuffer_[16]; @@ -295,6 +530,17 @@ int PDBfile::pdb_Bonds(int* bnd) { return Nscan; } +/// Set with default no sym op link string +static inline void NoSymOp(char* ptr) { + ptr[0] = ' '; + ptr[1] = ' '; + ptr[2] = '1'; + ptr[3] = '5'; + ptr[4] = '5'; + ptr[5] = '5'; + ptr[6] = '\0'; +} + /** \return PDB LINK record. */ PDBfile::Link PDBfile::pdb_Link() { // 1 2 3 4 5 6 7 8 @@ -313,6 +559,9 @@ PDBfile::Link PDBfile::pdb_Link() { lb_size = 56; } char a1[4], a2[4], r1[3], r2[3], alt1, alt2, ch1, ch2, code1, code2; + char sym1[7], sym2[7]; + NoSymOp( sym1 ); + NoSymOp( sym2 ); int rnum1, rnum2; // Site 1 std::copy(linebuffer_+12, linebuffer_+16, a1); @@ -325,9 +574,13 @@ PDBfile::Link PDBfile::pdb_Link() { alt2 = linebuffer_[46]; std::copy(linebuffer_+47, linebuffer_+50, r2); ch2 = linebuffer_[51]; - if (lb_size > 56) + if (lb_size > 56) { code2 = linebuffer_[56]; - else + // Symmetry ops + std::copy(linebuffer_+59, linebuffer_+65, sym1); + std::copy(linebuffer_+66, linebuffer_+72, sym2); + //mprintf("DEBUG: Sym1: %s Sym2: %s\n", sym1, sym2); + } else code2 = ' '; // Residue numbers TODO restore nulled chars? linebuffer_[26] = '\0'; @@ -350,7 +603,8 @@ PDBfile::Link PDBfile::pdb_Link() { } */ return Link( a1, alt1, r1, ch1, rnum1, code1, - a2, alt2, r2, ch2, rnum2, code2 ); + a2, alt2, r2, ch2, rnum2, code2, + SymOp(sym1), SymOp(sym2) ); } // ----------------------------------------------------------------------------- @@ -417,8 +671,8 @@ void PDBfile::WriteRecordHeader(PDB_RECTYPE Record, int anum, NameType const& na for (int i = 0; i < an_size; i++) atomName[i+1] = name[i]; } - - Printf("%-6s%5i %-4s%5s%c%4i%c",PDB_RECNAME[Record], anum, atomName, + // TODO if REMARK, which #? + Printf("%-6s%5i %-4s%5s%c%4i%c",PDB_RECNAME_[Record], anum, atomName, resName, chain, resnum, icode); if (Record == TER) Printf("\n"); } @@ -609,98 +863,4 @@ void PDBfile::WriteSSBOND(int num, SSBOND const& ss, float distIn) { void PDBfile::WriteENDMDL() { Printf("ENDMDL\n"); } void PDBfile::WriteEND() { Printf("END \n"); } -// ----------------------------------------------------------------------------- -PDBfile::SSBOND::SSBOND() : - idx1_(-1), idx2_(-1), rnum1_(-1), rnum2_(-1), - chain1_(' '), chain2_(' '), icode1_(' '), icode2_(' ') -{ - std::fill(name1_, name1_+4, '\0'); - std::fill(name2_, name1_+4, '\0'); -} - -PDBfile::SSBOND::SSBOND(int idx1, int idx2, Residue const& r1, Residue const& r2) : - idx1_( idx1), idx2_( idx2), - rnum1_( r1.OriginalResNum()), rnum2_( r2.OriginalResNum()), - chain1_(r1.ChainId()), chain2_(r2.ChainId()), - icode1_(r1.Icode()), icode2_(r2.Icode()) -{ - std::copy(r1.c_str(), r1.c_str()+3, name1_); - name1_[3] = '\0'; - std::copy(r2.c_str(), r2.c_str()+3, name2_); - name2_[3] = '\0'; -} - -PDBfile::SSBOND::SSBOND(SSBOND const& rhs) : - idx1_( rhs.idx1_), idx2_( rhs.idx2_), - rnum1_( rhs.rnum1_), rnum2_( rhs.rnum2_), - chain1_(rhs.chain1_), chain2_(rhs.chain2_), - icode1_(rhs.icode1_), icode2_(rhs.icode2_) -{ - std::copy(rhs.name1_, rhs.name1_+4, name1_); - std::copy(rhs.name2_, rhs.name2_+4, name2_); -} - -PDBfile::SSBOND& PDBfile::SSBOND::operator=(SSBOND const& rhs) { - if (this != &rhs) { - idx1_ = rhs.idx1_; - idx2_ = rhs.idx2_; - rnum1_ = rhs.rnum1_; - rnum2_ = rhs.rnum2_; - chain1_ = rhs.chain1_; - chain2_ = rhs.chain2_; - icode1_ = rhs.icode1_; - icode2_ = rhs.icode2_; - std::copy(rhs.name1_, rhs.name1_+3, name1_); - std::copy(rhs.name2_, rhs.name2_+3, name2_); - } - return *this; -} -// ----------------------------------------------------------------------------- -PDBfile::Link::Link() : rnum1_(-1), rnum2_(-1), altloc1_(' '), altloc2_(' '), - chain1_(' '), chain2_(' '), icode1_(' '), icode2_(' ') -{ - std::fill(aname1_, aname1_+5, '\0'); - std::fill(aname2_, aname2_+5, '\0'); - std::fill(rname1_, rname1_+4, '\0'); - std::fill(rname2_, rname2_+4, '\0'); -} -PDBfile::Link::Link(const char* a1, char alt1, const char* r1, char ch1, int rnum1, char code1, - const char* a2, char alt2, const char* r2, char ch2, int rnum2, char code2) : - rnum1_(rnum1), rnum2_(rnum2), altloc1_(alt1), altloc2_(alt2), chain1_(ch1), chain2_(ch2), - icode1_(code1), icode2_(code2) -{ - std::copy(a1, a1+4, aname1_); aname1_[4] = '\0'; - std::copy(a2, a2+4, aname2_); aname2_[4] = '\0'; - std::copy(r1, r1+3, rname1_); rname1_[3] = '\0'; - std::copy(r2, r2+3, rname2_); rname2_[3] = '\0'; -} - -PDBfile::Link::Link(Link const& rhs) : rnum1_(rhs.rnum1_), rnum2_(rhs.rnum2_), - altloc1_(rhs.altloc1_), altloc2_(rhs.altloc2_), - chain1_(rhs.chain1_), chain2_(rhs.chain2_), - icode1_(rhs.icode1_), icode2_(rhs.icode2_) -{ - std::copy(rhs.aname1_, rhs.aname1_+5, aname1_); - std::copy(rhs.aname2_, rhs.aname2_+5, aname2_); - std::copy(rhs.rname1_, rhs.rname1_+4, rname1_); - std::copy(rhs.rname2_, rhs.rname2_+4, rname2_); -} - -PDBfile::Link& PDBfile::Link::operator=(Link const& rhs) { - if (this != &rhs) { - rnum1_ = rhs.rnum1_; - rnum2_ = rhs.rnum2_; - altloc1_ = rhs.altloc1_; - altloc2_ = rhs.altloc2_; - chain1_ = rhs.chain1_; - chain2_ = rhs.chain2_; - icode1_ = rhs.icode1_; - icode2_ = rhs.icode2_; - std::copy(rhs.aname1_, rhs.aname1_+4, aname1_); - std::copy(rhs.aname2_, rhs.aname2_+4, aname2_); - std::copy(rhs.rname1_, rhs.rname1_+3, rname1_); - std::copy(rhs.rname2_, rhs.rname2_+3, rname2_); - } - return *this; -} diff --git a/src/PDBfile.h b/src/PDBfile.h index 99d7c8a83d..5d4a6f15ea 100644 --- a/src/PDBfile.h +++ b/src/PDBfile.h @@ -7,16 +7,21 @@ class PDBfile : public CpptrajFile { public: class SSBOND; + class SymOp; class Link; - // NOTE: PDB_RECNAME must correspond with this. + // NOTE: PDB_RECNAME_ must correspond with this. enum PDB_RECTYPE {ATOM=0, HETATM, CRYST1, TER, END, ANISOU, END_OF_FILE, - CONECT, LINK, MISSING_RES, UNKNOWN}; + CONECT, LINK, MISSING_RES, MISSING_ATOM, MISSING_HET, UNKNOWN}; /// CONSTRUCTOR PDBfile(); /// Check if either of the first two lines contain valid PDB records. static bool ID_PDB(CpptrajFile&); /// \return the type of the next PDB record read. PDB_RECTYPE NextRecord(); + /// Get a list of missing residues from the PDB file (REMARK 465) + int Get_Missing_Res(std::vector&); + /// Get a list of residues missing heteroatoms from PDB file (REMARK 610) + int Get_Missing_Het(std::vector&); /// \return ATOM/HETATM alt. loc ID char pdb_AltLoc() const; /// \return Atom info with name and element for ATOM/HETATM; set altLoc and #. @@ -90,6 +95,8 @@ class PDBfile : public CpptrajFile { static bool IsPDBkeyword(std::string const&); /// Read box info from CRYST1 record void readCRYST1(double*); + /// Parse a MISSING residue line + Residue missing_res() const; int anum_; ///< Atom number for writing. PDB_RECTYPE recType_; ///< Current record type. @@ -97,7 +104,7 @@ class PDBfile : public CpptrajFile { bool coordOverflow_; ///< True if coords on write exceed field width bool useCol21_; ///< If true, use column 21 for 4-char res name /// Recognized PDB record types; corresponds to PDB_RECTYPE - static const char* PDB_RECNAME[]; + static const char* PDB_RECNAME_[]; }; /// Hold information for an SSBOND record. class PDBfile::SSBOND { @@ -129,12 +136,30 @@ class PDBfile::SSBOND { char name1_[4]; ///< Residue name 1 char name2_[4]; ///< Residue name 2 }; +/// Hold SYMOP record +class PDBfile::SymOp { + public: + typedef unsigned short Itype; + SymOp(); + /// CONSTRUCTOR - construct from NNNMMM character string + SymOp(const char*); + /// \return true if no symmetry operation required + bool NoOp() const { return (idx_ == 1 && ix_ == 5 && iy_ == 5 && iz_ == 5); } + /// \return the NNNMMM SYMOP character string + std::string OpString() const; + private: + Itype idx_; ///< Symmetry op # + Itype ix_; ///< Cell translation along X + Itype iy_; ///< Cell translation along X + Itype iz_; ///< Cell translation along X +}; /// Hold information for a LINK record. class PDBfile::Link { public: Link(); Link(const char*, char, const char*, char, int, char, - const char*, char, const char*, char, int, char); + const char*, char, const char*, char, int, char, + SymOp const&, SymOp const&); Link(Link const&); Link& operator=(Link const&); int Rnum1() const { return rnum1_; } @@ -149,8 +174,9 @@ class PDBfile::Link { char Chain2() const { return chain2_; } char Icode1() const { return icode1_; } char Icode2() const { return icode2_; } + SymOp const& Sym1() const { return sym1_; } + SymOp const& Sym2() const { return sym2_; } private: - // TODO symmop int rnum1_; int rnum2_; char aname1_[5]; @@ -163,5 +189,7 @@ class PDBfile::Link { char chain2_; char icode1_; char icode2_; + SymOp sym1_; + SymOp sym2_; }; #endif diff --git a/src/ParmFile.cpp b/src/ParmFile.cpp index c054bbab4b..268e8da2d9 100644 --- a/src/ParmFile.cpp +++ b/src/ParmFile.cpp @@ -13,7 +13,9 @@ #include "Parm_Gromacs.h" /** CONSTRUCTOR */ -ParmFile::ParmFile() {} +ParmFile::ParmFile() : + pfType_(UNKNOWN_PARM) +{} // ----- STATIC VARS / ROUTINES ------------------------------------------------ // NOTE: Must be in same order as ParmFormatType @@ -115,7 +117,7 @@ int ParmFile::ReadTopology(Topology& Top, FileName const& fnameIn, } parmName_ = fnameIn; ArgList argIn = argListIn; - ParmFormatType pfType; + pfType_ = UNKNOWN_PARM; ParmIO* parmio = 0; Top.SetDebug( debugIn ); BondSearch::Type bstype; @@ -154,20 +156,20 @@ int ParmFile::ReadTopology(Topology& Top, FileName const& fnameIn, // 'as' keyword specifies a format std::string as_arg = argIn.GetStringKey("as"); if (!as_arg.empty()) { - pfType = (ParmFormatType)FileTypes::GetFormatFromString( PF_KeyArray, as_arg, UNKNOWN_PARM ); - if (pfType == UNKNOWN_PARM) { + pfType_ = (ParmFormatType)FileTypes::GetFormatFromString( PF_KeyArray, as_arg, UNKNOWN_PARM ); + if (pfType_ == UNKNOWN_PARM) { mprinterr("Error: Topology format '%s' not recognized.\n", as_arg.c_str()); return 1; } - parmio = (ParmIO*)FileTypes::AllocIO( PF_AllocArray, pfType, false ); + parmio = (ParmIO*)FileTypes::AllocIO( PF_AllocArray, pfType_, false ); } else - parmio = DetectFormat( parmName_, pfType ); + parmio = DetectFormat( parmName_, pfType_ ); if (parmio == 0) { mprinterr("Error: Could not determine format of topology '%s'\n", parmName_.full()); return 1; } mprintf("\tReading '%s' as %s\n", parmName_.full(), - FileTypes::FormatDescription(PF_AllocArray, pfType) ); + FileTypes::FormatDescription(PF_AllocArray, pfType_) ); parmio->SetDebug( debugIn ); parmio->SetOffset( bondoffset ); parmio->SetBondSearchType( bstype ); diff --git a/src/ParmFile.h b/src/ParmFile.h index 2b09704e79..dd9e632b17 100644 --- a/src/ParmFile.h +++ b/src/ParmFile.h @@ -43,10 +43,13 @@ class ParmFile { FileName const& ParmFilename() { return parmName_; } /// \return ParmFormatType of given file or UNKNOWN_PARM. static ParmFormatType DetectFormat(FileName const&); + /// \return Format of last read file + ParmFormatType CurrentFormat() const { return pfType_; } private : /// \return Allocated ParmIO if given file matches known type, 0 otherwise. static ParmIO* DetectFormat(FileName const&, ParmFormatType&); - FileName parmName_; ///< Topology input/output file name. + FileName parmName_; ///< Topology input/output file name. + ParmFormatType pfType_; ///< Format of topology file. }; #endif diff --git a/src/Parm_PDB.cpp b/src/Parm_PDB.cpp index ea36e906b4..29c06b6cea 100644 --- a/src/Parm_PDB.cpp +++ b/src/Parm_PDB.cpp @@ -86,7 +86,10 @@ int Parm_PDB::ReadParm(FileName const& fname, Topology &TopIn) { Timer time_total, time_atom; time_total.Start(); # endif - bool missingResidues = false; + bool hasMissingResidues = false; + std::vector missingResidues; + bool hasMissingHet = false; + std::vector missingHet; int nAltLocSkipped = 0; // Loop over PDB records while ( infile.NextRecord() != PDBfile::END_OF_FILE ) { @@ -111,9 +114,9 @@ int Parm_PDB::ReadParm(FileName const& fname, Topology &TopIn) { links.push_back( infile.pdb_Link() ); if (debug_ > 0) { PDBfile::Link const& lr = links.back(); - mprintf("DEBUG: Link record: %s %s %i to %s %s %i\n", - lr.aname1(), lr.rname1(), lr.Rnum1(), - lr.aname2(), lr.rname2(), lr.Rnum2()); + mprintf("DEBUG: Link record: %s %s %i %c to %s %s %i %c\n", + lr.aname1(), lr.rname1(), lr.Rnum1(), lr.Chain1(), + lr.aname2(), lr.rname2(), lr.Rnum2(), lr.Chain2()); } } else if (infile.RecType() == PDBfile::ATOM) { # ifdef TIMER @@ -158,15 +161,47 @@ int Parm_PDB::ReadParm(FileName const& fname, Topology &TopIn) { //TopIn.StartNewMol(); TopIn.SetRes( TopIn.Nres()-1 ).SetTerminal( true ); if (infile.RecType() == PDBfile::END) break; - } else if ( !missingResidues && infile.RecType() == PDBfile::MISSING_RES ) { - missingResidues = true; + } else if ( !hasMissingResidues && infile.RecType() == PDBfile::MISSING_RES ) { + hasMissingResidues = true; mprintf("Warning: PDB file has MISSING RESIDUES section.\n"); + if (infile.Get_Missing_Res(missingResidues)) + mprintf("Warning: Could not read MISSING RESIDUES section.\n"); /*if (readConect) mprintf("Warning: If molecule determination fails try specifying 'noconect' instead.\n"); if (readLink) mprintf("Warning: If molecule determination fails try not specifying 'link' instead.\n");*/ + } else if ( !hasMissingHet && infile.RecType() == PDBfile::MISSING_HET ) { + hasMissingHet = true; + mprintf("Warning: PDB file has MISSING HETEROATOM section.\n"); + if (infile.Get_Missing_Het(missingHet)) + mprintf("Warning: Could not read MISSING HETEROATOM section.\n"); } } // END loop over PDB records + + if (hasMissingResidues) { + mprintf("\t%zu missing residues.\n", missingResidues.size()); + if (debug_ > 0) { + mprintf("DEBUG: Missing Residues: "); + for (std::vector::const_iterator res = missingResidues.begin(); + res != missingResidues.end(); ++res) + mprintf(" {%s %i %c %c}", *(res->Name()), res->OriginalResNum(), + res->Icode(), res->ChainId()); + mprintf("\n"); + } + } + if (hasMissingHet) { + mprintf("\t%zu HET residues with missing atoms.\n", missingHet.size()); + if (debug_ > 0) { + mprintf("DEBUG: Residues missing heteroatoms: "); + for (std::vector::const_iterator res = missingHet.begin(); + res != missingHet.end(); ++res) + mprintf(" {%s %i %c %c}", *(res->Name()), res->OriginalResNum(), + res->Icode(), res->ChainId()); + mprintf("\n"); + } + } + TopIn.SetMissingResInfo(missingResidues, missingHet); + if (nAltLocSkipped > 0) mprintf("\tSkipped %i alternate atom locations.\n", nAltLocSkipped); // Sanity check @@ -185,6 +220,16 @@ int Parm_PDB::ReadParm(FileName const& fname, Topology &TopIn) { // Add LINK bonds. Need to search for original residue numbers here. if (!links.empty()) { for (Larray::const_iterator link = links.begin(); link != links.end(); ++link) { + // LINK records that require symmetry operations are not yet supported. + //mprintf("DEBUG: LINK1 %s %s %i %c (%i) %s\n", link->aname1(), link->rname1(), link->Rnum1(), link->Chain1(), (int)link->Sym1().NoOp(), link->Sym1().OpString().c_str()); + //mprintf("DEBUG: LINK2 %s %s %i %c (%i) %s\n", link->aname2(), link->rname2(), link->Rnum2(), link->Chain2(), (int)link->Sym2().NoOp(), link->Sym2().OpString().c_str()); + if (!link->Sym1().NoOp() || !link->Sym2().NoOp()) { + mprintf("Warning: LINK between atom %s res %s %i %c and atom %s res %s %i %c requires\n" + "Warning: symmetry operations, which is not yet supported. Skipping.\n", + link->aname1(), link->rname1(), link->Rnum1(), link->Chain1(), + link->aname2(), link->rname2(), link->Rnum2(), link->Chain2()); + continue; + } Topology::res_iterator r1 = TopIn.ResEnd(); Topology::res_iterator r2 = TopIn.ResEnd(); for (Topology::res_iterator res = TopIn.ResStart(); res != TopIn.ResEnd(); ++res) { diff --git a/src/TopInfo.cpp b/src/TopInfo.cpp index d196fd6f50..6c8256403c 100644 --- a/src/TopInfo.cpp +++ b/src/TopInfo.cpp @@ -428,8 +428,14 @@ void TopInfo::PrintBonds(BondArray const& barray, BondParmArray const& bondparm, for (BondArray::const_iterator batom = barray.begin(); batom != barray.end(); ++batom) { - int atom1 = batom->A1(); - int atom2 = batom->A2(); + int atom1, atom2; + if (batom->A1() < batom->A2()) { + atom1 = batom->A1(); + atom2 = batom->A2(); + } else { + atom1 = batom->A2(); + atom2 = batom->A1(); + } bool printBond = false; if (mask2.MaskStringSet()) printBond = (mask1.AtomInCharMask(atom1) && mask2.AtomInCharMask(atom2)); diff --git a/src/Topology.cpp b/src/Topology.cpp index 443fad2fd1..9fced87887 100644 --- a/src/Topology.cpp +++ b/src/Topology.cpp @@ -54,6 +54,16 @@ void Topology::ResetPDBinfo() { res->SetIcode(' '); res->SetChainID(' '); } + missingRes_.clear(); + missingHet_.clear(); +} + +/** Set list of missing residues and residues missing heteroatoms */ +void Topology::SetMissingResInfo(std::vector const& missingResIn, + std::vector const& missingHetIn) +{ + missingRes_ = missingResIn; + missingHet_ = missingHetIn; } /** Used to set box info from currently associated trajectory. */ @@ -239,7 +249,7 @@ std::string Topology::TruncAtomNameNum(int atom) const { } // Topology::TruncResNameNum() -/** Given a residue number (starting from 0), return a string containing +/** Given a residue index (starting from 0), return a string containing * residue name and number (starting from 1) with format: * ":", e.g. "ARG:11". * Truncate residue name so there are no blanks. @@ -250,6 +260,20 @@ std::string Topology::TruncResNameNum(int res) const { return residues_[res].Name().Truncated() + ":" + integerToString( res+1 ); } +/** Given a residue index, return a string containing residue name, + * original residue number, and (optionally) chain ID with format: + * "_[_]". + * Truncate residue name so there are no blanks. + */ +std::string Topology::TruncResNameOnumId(int res) const { + if (res < 0 || res >= (int)residues_.size()) return std::string(""); + std::string name = residues_[res].Name().Truncated() + "_" + + integerToString(residues_[res].OriginalResNum()); + if (residues_[res].HasChainID()) + name.append( "_" + std::string(1, residues_[res].ChainId()) ); + return name; +} + // Topology::FindAtomInResidue() /** Find the atom # of the specified atom name in the given residue. * \param res Residue number to search. @@ -1457,6 +1481,17 @@ Topology* Topology::ModifyByMap(std::vector const& MapIn, bool setupFullPar newParm->pindex_ = pindex_; // Copy box information newParm->parmBox_ = parmBox_; + // PDB info + TopVecStrip stripInt; + stripInt.Strip(newParm->pdbSerialNum_, pdbSerialNum_, MapIn); + TopVecStrip stripChar; + stripChar.Strip(newParm->atom_altloc_, atom_altloc_, MapIn); + TopVecStrip stripFloat; + stripFloat.Strip(newParm->occupancy_, occupancy_, MapIn); + stripFloat.Strip(newParm->bfactor_, bfactor_, MapIn); + newParm->missingRes_ = missingRes_; + newParm->missingHet_ = missingHet_; + // If we dont care about setting up full parm information, exit now. if (!setupFullParm) return newParm; @@ -1628,22 +1663,161 @@ Topology* Topology::ModifyByMap(std::vector const& MapIn, bool setupFullPar // Amber extra info. TopVecStrip stripNameType; stripNameType.Strip(newParm->tree_, tree_, MapIn); - TopVecStrip stripInt; stripInt.Strip(newParm->ijoin_, ijoin_, MapIn); stripInt.Strip(newParm->irotat_, irotat_, MapIn); - stripInt.Strip(newParm->pdbSerialNum_, pdbSerialNum_, MapIn); - TopVecStrip stripChar; - stripChar.Strip(newParm->atom_altloc_, atom_altloc_, MapIn); - TopVecStrip stripFloat; - stripFloat.Strip(newParm->occupancy_, occupancy_, MapIn); - stripFloat.Strip(newParm->bfactor_, bfactor_, MapIn); - + // Determine number of extra points newParm->DetermineNumExtraPoints(); return newParm; } +/** Split atoms selected in a single residue into a new residue. */ +int Topology::SplitResidue(AtomMask const& maskIn, NameType const& newName, + std::vector& atomMap) +{ + if (maskIn.Nselected() == 0) { + mprinterr("Error: SplitResidue: No atoms selected.\n"); + return 1; + } + int tgtResNum = Atoms()[maskIn[0]].ResNum(); + Residue const& res = residues_[tgtResNum]; + // Check that all atoms are in the same residue. + if (maskIn.Nselected() > 1) { + //int lastAtom = maskIn[0]; + for (int idx = 1; idx < maskIn.Nselected(); idx++) { + //if (maskIn[idx] - lastAtom > 1) { + // mprinterr("Error: SplitResidue: Atoms '%s' and '%s' are not consecutive.\n", + // AtomMaskName(maskIn[idx]).c_str(), AtomMaskName(lastAtom).c_str()); + // return 1; + //} + //lastAtom = maskIn[idx]; + if (Atoms()[maskIn[idx]].ResNum() != tgtResNum) { + mprinterr("Error: SplitResidue: Atoms '%s' and '%s' are in different residues.\n", + AtomMaskName(maskIn[idx]).c_str(), AtomMaskName(maskIn[0]).c_str()); + return 1; + } + } + } + // Need to re-order the topology so that selected atoms now come at the + // end of the residue they are a part of. + atomMap.clear(); + atomMap.reserve(Natom()); + int r0firstAtom = -1; + int r0lastAtom = -1; + int r1firstAtom = -1; + int r1lastAtom = -1; + int newAt = 0; + for (int at = 0; at < residues_[tgtResNum].FirstAtom(); at++, newAt++) + atomMap.push_back(at); + // Add unselected atoms of residue first + for (int at = res.FirstAtom(); at != res.LastAtom(); at++) { + if (!maskIn.IsSelected(at)) { + if (r0firstAtom == -1) + r0firstAtom = newAt; + atomMap.push_back(at); + newAt++; + } + } + r0lastAtom = newAt; + // Now add selected atoms + for (AtomMask::const_iterator it = maskIn.begin(); it != maskIn.end(); ++it) { + if (r1firstAtom == -1) + r1firstAtom = newAt; + atomMap.push_back(*it); + newAt++; + } + r1lastAtom = newAt; + // Add remaining atoms + if (tgtResNum+1 < Nres()) { + for (int at = residues_[tgtResNum+1].FirstAtom(); at != Natom(); at++) + atomMap.push_back(at); + } + //mprintf("DEBUG: New res0: index %i to %i\n", r0firstAtom, r0lastAtom); + //mprintf("DEBUG: New res1: index %i to %i\n", r1firstAtom, r1lastAtom); + + // Reorder topology + Topology* newTop = ModifyByMap( atomMap, false ); + if (newTop == 0) { + mprinterr("Internal Error: SplitResidue: Could not reorder the topology.\n"); + return 1; + } + //mprintf("DEBUG: New res0: Atoms %s to %s\n", + // newTop->AtomMaskName(r0firstAtom).c_str(), newTop->AtomMaskName(r0lastAtom-1).c_str()); + //mprintf("DEBUG: New res1: Atoms %s to %s\n", + // newTop->AtomMaskName(r1firstAtom).c_str(), newTop->AtomMaskName(r1lastAtom-1).c_str()); + //DEBUG +// *this = *newTop; // DEBUG +// delete newTop; // DEBUG +// return 0; // DEBUG + // END DEBUG + // Decide insertion codes. + char icode0, icode1; + bool recode = false; + if (res.Icode() == ' ') { + icode0 = 'A'; + icode1 = 'B'; + } else { + icode0 = res.Icode(); + icode1 = icode0 + 1; + recode = true; + } + // Now redo the residue information + newTop->residues_.clear(); + newTop->residues_.reserve(Nres()+1); + // First add residues up to this one + for (int rnum = 0; rnum < tgtResNum; rnum++) + newTop->residues_.push_back( residues_[rnum] ); + // Add non-selected part of residue + //mprintf("DEBUG: Last residue: %s %i - %i\n", *(newTop->residues_.back().Name()), newTop->residues_.back().FirstAtom()+1, newTop->residues_.back().LastAtom()); + newTop->residues_.push_back( Residue(residues_[tgtResNum], r0firstAtom, r0lastAtom) ); + newTop->residues_.back().SetIcode( icode0 ); + //mprintf("DEBUG: New R0: %s %i - %i\n", *(newTop->residues_.back().Name()), newTop->residues_.back().FirstAtom()+1, newTop->residues_.back().LastAtom()); + // Update atoms in selected part of residue + for (int at = r1firstAtom; at != r1lastAtom; at++) { + //mprintf("DEBUG: Set atom %i\n", at+1); + newTop->atoms_[at].SetResNum( newTop->residues_.size() ); + } + // Add selected part of residue + newTop->residues_.push_back( Residue(residues_[tgtResNum], r1firstAtom, r1lastAtom) ); + newTop->residues_.back().SetIcode( icode1 ); + newTop->residues_.back().SetName( newName ); + //mprintf("DEBUG: New R1: %s %i - %i\n", *(newTop->residues_.back().Name()), newTop->residues_.back().FirstAtom()+1, newTop->residues_.back().LastAtom()); + int newResNum = (int)newTop->residues_.size(); + // Add remaining residues + if (recode) { + for (int rnum = tgtResNum+1; rnum < Nres(); rnum++, newResNum++) { + newTop->residues_.push_back( residues_[rnum] ); + if (newTop->residues_.back().OriginalResNum() == res.OriginalResNum() && + newTop->residues_.back().ChainId() == res.ChainId()) + newTop->residues_.back().SetIcode(++icode1); + for (int at = newTop->residues_.back().FirstAtom(); + at != newTop->residues_.back().LastAtom(); ++at) + newTop->atoms_[at].SetResNum( newResNum ); + } + } else { + for (int rnum = tgtResNum+1; rnum < Nres(); rnum++, newResNum++) { + newTop->residues_.push_back( residues_[rnum] ); + for (int at = newTop->residues_.back().FirstAtom(); + at != newTop->residues_.back().LastAtom(); ++at) + newTop->atoms_[at].SetResNum( newResNum ); + //mprintf("DEBUG: Res: %s %i - %i\n", *(newTop->residues_.back().Name()), newTop->residues_.back().FirstAtom()+1, newTop->residues_.back().LastAtom()); + } + } + + *this = *newTop; + delete newTop; + + return 0; +} + +/** Split atoms selected in a single residue into a new residue. */ +int Topology::SplitResidue(AtomMask const& maskIn, NameType const& newName) +{ + std::vector atomMap; + return SplitResidue(maskIn, newName, atomMap); +} + /** \return BondArray with bonds for which both atoms are still present. * \param atomMap format Map[oldAtom]=newAtom */ @@ -2082,6 +2256,8 @@ int Topology::AppendTop(Topology const& NewTop) { AddDihArray(NewTop.Dihedrals(), NewTop.DihedralParm(), atomOffset); AddDihArray(NewTop.DihedralsH(), NewTop.DihedralParm(), atomOffset); + // TODO append missing stuff? + // Re-set up this topology // TODO: Could get expensive for multiple appends. return CommonSetup(); diff --git a/src/Topology.h b/src/Topology.h index d94f71bbfc..56fcb60797 100644 --- a/src/Topology.h +++ b/src/Topology.h @@ -76,6 +76,12 @@ class Topology { void AddOccupancy(float o) { occupancy_.push_back( o ); } void AddBfactor(float b) { bfactor_.push_back( b ); } void AddPdbSerialNum(int i) { pdbSerialNum_.push_back( i ); } + /// Set list of missing residues and residues missing heteroatoms + void SetMissingResInfo(std::vector const&, std::vector const&); + /// \return list of completely missing residues + std::vector const& MissingRes() const { return missingRes_; } + /// \return list of residues missing heteroatoms + std::vector const& MissingHet() const { return missingHet_; } // ----- Residue-specific routines ----------- typedef std::vector::const_iterator res_iterator; inline res_iterator ResStart() const { return residues_.begin(); } @@ -173,6 +179,8 @@ class Topology { std::string TruncAtomNameNum(int) const; /// Format: : std::string TruncResNameNum(int) const; + /// Format: _[_] + std::string TruncResNameOnumId(int) const; /// \return index of atom with given name in specified residue. int FindAtomInResidue(int, NameType const&) const; /// Mark all molecules matching given mask expression as solvent. @@ -222,6 +230,10 @@ class Topology { Topology* ModifyByMap(std::vector const& m) const { return ModifyByMap(m, true); } + /// Split selected atoms in a residue into a new residue, populate the atom map + int SplitResidue(AtomMask const&, NameType const&, std::vector&); + /// Split selected atoms in a residue into a new residue + int SplitResidue(AtomMask const&, NameType const&); /// Append topology to this one. int AppendTop( Topology const& ); private: @@ -301,6 +313,8 @@ class Topology { std::vector occupancy_; ///< Atom occupancy std::vector bfactor_; ///< Atom B-factor std::vector pdbSerialNum_; ///< Atom PDB original serial number + std::vector missingRes_; ///< List of residues missing from PDB + std::vector missingHet_; ///< List of residues missing heteroatoms in PDB Box parmBox_; Frame refCoords_; ///< Internal reference coords for distance-based masks diff --git a/src/Traj_PDBfile.cpp b/src/Traj_PDBfile.cpp index 51c3621567..fa3c7ad2cd 100644 --- a/src/Traj_PDBfile.cpp +++ b/src/Traj_PDBfile.cpp @@ -1,5 +1,5 @@ #include "Traj_PDBfile.h" -#include // min, max +#include // min, max, sort #include "Topology.h" #include "ArgList.h" #include "DataSetList.h" @@ -712,6 +712,8 @@ int Traj_PDBfile::setupTrajout(FileName const& fname, Topology* trajParm, TER_idxs_.push_back( mol->MolUnit().Back() - 1 ); } } + // Sort the TER indices + std::sort( TER_idxs_.begin(), TER_idxs_.end() ); TER_idxs_.push_back( -1 ); // Indicates that final TER has been written. if (debug_ > 0) { mprintf("DEBUG: TER indices:"); @@ -867,6 +869,12 @@ int Traj_PDBfile::writeFrame(int set, Frame const& frameOut) { for (int aidx = 0; aidx != pdbTop_->Natom(); aidx++, Xptr += 3) { Atom const& atom = (*pdbTop_)[aidx]; int res = atom.ResNum(); + char resicode; + if (resNumType_ == TOPOLOGY) + // With topology residue numbering no need for insertion codes + resicode = ' '; + else + resicode = pdbTop_->Res(res).Icode(); int resnum; if (resNumType_ == ORIGINAL) resnum = pdbTop_->Res(res).OriginalResNum(); @@ -909,7 +917,7 @@ int Traj_PDBfile::writeFrame(int set, Frame const& frameOut) { // TODO determine formal charges? file_.WriteCoord(rectype, anum, atomName, altLoc, resNames_[res], chainID_[res], resnum, - pdbTop_->Res(res).Icode(), + resicode, Xptr[0], Xptr[1], Xptr[2], Occ, Bfac, atom.ElementName(), 0, dumpq_); if (adpdata_ != 0 && adpidx < adpdata_->Size()) { @@ -934,7 +942,7 @@ int Traj_PDBfile::writeFrame(int set, Frame const& frameOut) { // FIXME: Should anum not be incremented until after? file_.WriteRecordHeader(PDBfile::TER, anum, "", ' ', resNames_[res], chainID_[res], resnum, - pdbTop_->Res(res).Icode(), atom.ElementName()); + resicode, atom.ElementName()); anum += ter_num_; ++terIdx; } diff --git a/src/Version.h b/src/Version.h index 14612c97e0..f4798eb5a9 100644 --- a/src/Version.h +++ b/src/Version.h @@ -12,7 +12,7 @@ * Whenever a number that precedes is incremented, all subsequent * numbers should be reset to 0. */ -#define CPPTRAJ_INTERNAL_VERSION "V6.3.0" +#define CPPTRAJ_INTERNAL_VERSION "V6.4.0" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 110ad91413..3ca00e7b91 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -143,9 +143,10 @@ BoxArgs.o : BoxArgs.cpp ArgList.h Box.h BoxArgs.h CpptrajStdio.h Matrix_3x3.h Pa BufferedFrame.o : BufferedFrame.cpp BufferedFrame.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Parallel.h TextFormat.h BufferedLine.o : BufferedLine.cpp BufferedLine.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Parallel.h ByteRoutines.o : ByteRoutines.cpp -CIFfile.o : CIFfile.cpp Atom.h BufferedLine.h CIFfile.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h NameType.h Parallel.h SymbolExporting.h +CIFfile.o : CIFfile.cpp ArgList.h Atom.h BufferedLine.h CIFfile.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h NameType.h Parallel.h SymbolExporting.h CharMask.o : CharMask.cpp Atom.h CharMask.h CpptrajStdio.h MaskToken.h Molecule.h NameType.h Residue.h Segment.h SymbolExporting.h Unit.h CharmmParamFile.o : CharmmParamFile.cpp ArgList.h AtomType.h BufferedLine.h CharmmParamFile.h Constants.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h StringRoutines.h TypeNameHolder.h +Chirality.o : Chirality.cpp Atom.h AtomMask.h AtomType.h Box.h Chirality.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h ClusterMap.o : ClusterMap.cpp AssociatedData.h ClusterMap.h Constants.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_2D.h Dimension.h FileIO.h FileName.h MetaData.h Parallel.h ProgressBar.h ProgressTimer.h Range.h TextFormat.h Timer.h Cmd.o : Cmd.cpp Cmd.h DispatchObject.h CmdInput.o : CmdInput.cpp CmdInput.h StringRoutines.h @@ -270,7 +271,7 @@ Exec_ParmStrip.o : Exec_ParmStrip.cpp Action.h ActionList.h ActionState.h Analys Exec_ParmWrite.o : Exec_ParmWrite.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmWrite.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_PermuteDihedrals.o : Exec_PermuteDihedrals.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h ExclusionArray.h Exec.h Exec_PermuteDihedrals.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImageOption.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Exec_Precision.o : Exec_Precision.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Precision.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h -Exec_PrepareForLeap.o : Exec_PrepareForLeap.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrepareForLeap.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImageOption.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +Exec_PrepareForLeap.o : Exec_PrepareForLeap.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Chirality.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrepareForLeap.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImageOption.h InputTrajCommon.h LeapInterface.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Exec_PrintData.o : Exec_PrintData.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrintData.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Random.o : Exec_Random.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Random.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ReadData.o : Exec_ReadData.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ReadData.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -318,6 +319,7 @@ Image_List_Pair.o : Image_List_Pair.cpp Atom.h AtomMask.h AtomType.h Box.h Const Image_List_Unit.o : Image_List_Unit.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h Image_List.h Image_List_Unit.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h InputTrajCommon.o : InputTrajCommon.cpp CpptrajStdio.h FileName.h InputTrajCommon.h TrajFrameCounter.h KDE.o : KDE.cpp AssociatedData.h Constants.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_1D.h DataSet_double.h Dimension.h FileIO.h FileName.h HistBin.h KDE.h MetaData.h Parallel.h Range.h TextFormat.h +LeapInterface.o : LeapInterface.cpp ArgList.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h File_TempName.h LeapInterface.h Parallel.h StringRoutines.h MapAtom.o : MapAtom.cpp Atom.h MapAtom.h NameType.h SymbolExporting.h MaskArray.o : MaskArray.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskArray.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h MaskToken.o : MaskToken.cpp ArgList.h Atom.h CpptrajStdio.h DistRoutines.h ImageOption.h MaskToken.h Molecule.h NameType.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Unit.h @@ -332,7 +334,7 @@ NameType.o : NameType.cpp CpptrajStdio.h NameType.h NetcdfFile.o : NetcdfFile.cpp Atom.h AtomMask.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NC_Routines.h NameType.h NetcdfFile.h Parallel.h ParallelNetcdf.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Unit.h Vec3.h Version.h OMM_helpers.o : OMM_helpers.cpp Constants.h OMM_helpers.h ParameterTypes.h OutputTrajCommon.o : OutputTrajCommon.cpp ActionFrameCounter.h ArgList.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h FileTypes.h Frame.h FramePtrArray.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Topology.h TrajectoryFile.h TrajectoryIO.h TypeNameHolder.h Unit.h Vec3.h -PDBfile.o : PDBfile.cpp Atom.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h NameType.h PDBfile.h Parallel.h Residue.h SymbolExporting.h +PDBfile.o : PDBfile.cpp Atom.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h NameType.h PDBfile.h Parallel.h Residue.h StringRoutines.h SymbolExporting.h PairList.o : PairList.cpp Atom.h AtomMask.h Box.h CoordinateInfo.h CpptrajStdio.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Timer.h Unit.h Vec3.h Parallel.o : Parallel.cpp Parallel.h ParallelNetcdf.o : ParallelNetcdf.cpp CpptrajStdio.h Parallel.h ParallelNetcdf.h diff --git a/src/cpptrajfiles b/src/cpptrajfiles index e43211b5f5..aedb7000db 100644 --- a/src/cpptrajfiles +++ b/src/cpptrajfiles @@ -148,6 +148,7 @@ COMMON_SOURCES= \ ByteRoutines.cpp \ CharMask.cpp \ CharmmParamFile.cpp \ + Chirality.cpp \ CIFfile.cpp \ ClusterMap.cpp \ Cmd.cpp \ @@ -317,6 +318,7 @@ COMMON_SOURCES= \ Image_List_Unit.cpp \ InputTrajCommon.cpp \ KDE.cpp \ + LeapInterface.cpp \ MapAtom.cpp \ MaskArray.cpp \ MaskToken.cpp \ diff --git a/test/Makefile b/test/Makefile index ab45a436e1..ae4f17e355 100644 --- a/test/Makefile +++ b/test/Makefile @@ -495,6 +495,9 @@ test.ljc: test.hmassrepartition: @-cd Test_HmassRepartition && ./RunTest.sh $(OPT) +test.prepareforleap: + @-cd Test_PrepareForLeap && ./RunTest.sh $(OPT) + # Every test target should go here. COMPLETETESTS=test.general \ test.strip \ @@ -651,7 +654,8 @@ COMPLETETESTS=test.general \ test.random \ test.multipucker \ test.ljc \ - test.hmassrepartition + test.hmassrepartition \ + test.prepareforleap test.all: $(MAKE) test.complete summary diff --git a/test/Test_PrepareForLeap/1qos.cpptraj.pdb.save b/test/Test_PrepareForLeap/1qos.cpptraj.pdb.save new file mode 100644 index 0000000000..c259c6caf4 --- /dev/null +++ b/test/Test_PrepareForLeap/1qos.cpptraj.pdb.save @@ -0,0 +1,3679 @@ +CRYST1 106.030 106.030 87.020 90.00 90.00 120.00 1 +ATOM 1 N SER A 1 -16.435 94.977 30.342 1.00 84.94 N +ATOM 2 CA SER A 1 -17.175 94.424 29.170 1.00 85.50 C +ATOM 3 C SER A 1 -16.366 94.512 27.857 1.00 85.44 C +ATOM 4 O SER A 1 -15.236 95.016 27.840 1.00 85.31 O +ATOM 5 CB SER A 1 -18.530 95.132 29.028 1.00 84.43 C +ATOM 6 N ASP A 2 -16.957 94.008 26.771 1.00 84.11 N +ATOM 7 CA ASP A 2 -16.341 93.991 25.437 1.00 79.71 C +ATOM 8 C ASP A 2 -16.424 95.338 24.732 1.00 74.36 C +ATOM 9 O ASP A 2 -17.185 96.217 25.134 1.00 74.12 O +ATOM 10 CB ASP A 2 -17.019 92.933 24.558 1.00 83.81 C +ATOM 11 CG ASP A 2 -17.018 91.546 25.193 1.00 87.73 C +ATOM 12 OD1 ASP A 2 -17.980 91.220 25.929 1.00 90.79 O +ATOM 13 OD2 ASP A 2 -16.057 90.780 24.957 1.00 88.99 O +ATOM 14 N ASP A 3 -15.671 95.472 23.645 1.00 68.27 N +ATOM 15 CA ASP A 3 -15.659 96.708 22.876 1.00 63.65 C +ATOM 16 C ASP A 3 -17.034 97.107 22.345 1.00 59.20 C +ATOM 17 O ASP A 3 -17.496 98.220 22.599 1.00 57.56 O +ATOM 18 CB ASP A 3 -14.627 96.629 21.748 1.00 65.55 C +ATOM 19 CG ASP A 3 -13.204 96.793 22.258 1.00 68.62 C +ATOM 20 OD1 ASP A 3 -12.696 95.859 22.919 1.00 69.88 O +ATOM 21 OD2 ASP A 3 -12.605 97.871 22.031 1.00 70.38 O +ATOM 22 N LEU A 4 -17.689 96.202 21.620 1.00 55.53 N +ATOM 23 CA LEU A 4 -19.022 96.472 21.076 1.00 49.36 C +ATOM 24 C LEU A 4 -19.967 95.309 21.283 1.00 46.46 C +ATOM 25 O LEU A 4 -19.567 94.151 21.270 1.00 46.13 O +ATOM 26 CB LEU A 4 -18.975 96.792 19.585 1.00 48.41 C +ATOM 27 CG LEU A 4 -20.339 97.199 19.019 1.00 46.68 C +ATOM 28 CD1 LEU A 4 -20.764 98.526 19.616 1.00 46.27 C +ATOM 29 CD2 LEU A 4 -20.292 97.298 17.509 1.00 48.23 C +ATOM 30 N SER A 5 -21.243 95.631 21.405 1.00 44.60 N +ATOM 31 CA SER A 5 -22.262 94.625 21.619 1.00 42.44 C +ATOM 32 C SER A 5 -23.633 95.241 21.345 1.00 40.15 C +ATOM 33 O SER A 5 -23.972 96.286 21.902 1.00 40.19 O +ATOM 34 CB SER A 5 -22.164 94.121 23.062 1.00 41.64 C +ATOM 35 OG SER A 5 -23.162 93.167 23.346 1.00 45.84 O +ATOM 36 N PHE A 6 -24.384 94.647 20.421 1.00 38.17 N +ATOM 37 CA PHE A 6 -25.721 95.144 20.116 1.00 37.02 C +ATOM 38 C PHE A 6 -26.701 94.055 19.741 1.00 37.87 C +ATOM 39 O PHE A 6 -26.363 93.104 19.040 1.00 37.75 O +ATOM 40 CB PHE A 6 -25.710 96.254 19.057 1.00 34.03 C +ATOM 41 CG PHE A 6 -25.256 95.814 17.693 1.00 33.51 C +ATOM 42 CD1 PHE A 6 -26.082 95.050 16.872 1.00 32.22 C +ATOM 43 CD2 PHE A 6 -24.014 96.200 17.204 1.00 32.40 C +ATOM 44 CE1 PHE A 6 -25.672 94.686 15.591 1.00 29.06 C +ATOM 45 CE2 PHE A 6 -23.604 95.837 15.922 1.00 28.87 C +ATOM 46 CZ PHE A 6 -24.428 95.083 15.121 1.00 27.29 C +ATOM 47 N ASN A 7 -27.920 94.208 20.234 1.00 40.43 N +ATOM 48 CA ASN A 7 -28.980 93.255 19.983 1.00 40.71 C +ATOM 49 C ASN A 7 -30.207 93.916 19.362 1.00 41.17 C +ATOM 50 O ASN A 7 -30.597 95.016 19.748 1.00 42.64 O +ATOM 51 CB ASN A 7 -29.365 92.566 21.282 1.00 39.85 C +ATOM 52 CG ASN A 7 -30.360 91.466 21.071 1.00 42.55 C +ATOM 53 OD1 ASN A 7 -30.051 90.444 20.456 1.00 45.14 O +ATOM 54 ND2 ASN A 7 -31.575 91.667 21.563 1.00 43.45 N +ATOM 55 N PHE A 8 -30.784 93.246 18.372 1.00 41.73 N +ATOM 56 CA PHE A 8 -31.981 93.718 17.686 1.00 41.47 C +ATOM 57 C PHE A 8 -32.976 92.559 17.701 1.00 41.62 C +ATOM 58 O PHE A 8 -32.825 91.607 16.942 1.00 40.03 O +ATOM 59 CB PHE A 8 -31.659 94.102 16.236 1.00 40.83 C +ATOM 60 CG PHE A 8 -30.818 95.345 16.093 1.00 42.34 C +ATOM 61 CD1 PHE A 8 -31.016 96.439 16.923 1.00 46.34 C +ATOM 62 CD2 PHE A 8 -29.847 95.435 15.100 1.00 42.27 C +ATOM 63 CE1 PHE A 8 -30.261 97.615 16.762 1.00 46.79 C +ATOM 64 CE2 PHE A 8 -29.087 96.602 14.931 1.00 42.19 C +ATOM 65 CZ PHE A 8 -29.295 97.691 15.761 1.00 43.32 C +ATOM 66 N ASP A 9 -33.952 92.614 18.604 1.00 43.97 N +ATOM 67 CA ASP A 9 -34.965 91.558 18.717 1.00 47.04 C +ATOM 68 C ASP A 9 -35.855 91.578 17.504 1.00 46.29 C +ATOM 69 O ASP A 9 -36.330 90.549 17.045 1.00 46.00 O +ATOM 70 CB ASP A 9 -35.824 91.767 19.960 1.00 52.02 C +ATOM 71 CG ASP A 9 -35.029 91.637 21.247 1.00 59.12 C +ATOM 72 OD1 ASP A 9 -34.505 90.525 21.503 1.00 60.60 O +ATOM 73 OD2 ASP A 9 -34.922 92.643 21.994 1.00 62.25 O +ATOM 74 N LYS A 10 -36.095 92.789 17.023 1.00 47.74 N +ATOM 75 CA LYS A 10 -36.909 93.071 15.848 1.00 48.62 C +ATOM 76 C LYS A 10 -36.369 94.371 15.268 1.00 46.66 C +ATOM 77 O LYS A 10 -35.648 95.109 15.943 1.00 46.33 O +ATOM 78 CB LYS A 10 -38.400 93.237 16.223 1.00 52.69 C +ATOM 79 CG LYS A 10 -38.695 94.023 17.536 1.00 61.76 C +ATOM 80 CD LYS A 10 -38.566 95.565 17.424 1.00 68.68 C +ATOM 81 CE LYS A 10 -38.507 96.287 18.806 1.00 71.02 C +ATOM 82 NZ LYS A 10 -37.183 96.154 19.532 1.00 72.03 N +ATOM 83 N PHE A 11 -36.678 94.631 14.008 1.00 45.66 N +ATOM 84 CA PHE A 11 -36.236 95.859 13.376 1.00 45.59 C +ATOM 85 C PHE A 11 -37.450 96.768 13.272 1.00 47.36 C +ATOM 86 O PHE A 11 -38.587 96.299 13.364 1.00 47.34 O +ATOM 87 CB PHE A 11 -35.684 95.564 11.990 1.00 43.43 C +ATOM 88 CG PHE A 11 -34.522 94.616 11.988 1.00 43.79 C +ATOM 89 CD1 PHE A 11 -33.221 95.091 12.125 1.00 45.00 C +ATOM 90 CD2 PHE A 11 -34.720 93.253 11.819 1.00 43.02 C +ATOM 91 CE1 PHE A 11 -32.134 94.222 12.089 1.00 43.29 C +ATOM 92 CE2 PHE A 11 -33.643 92.374 11.781 1.00 42.61 C +ATOM 93 CZ PHE A 11 -32.349 92.858 11.915 1.00 43.85 C +ATOM 94 N VAL A 12 -37.216 98.073 13.162 1.00 48.76 N +ATOM 95 CA VAL A 12 -38.310 99.032 13.018 1.00 50.95 C +ATOM 96 C VAL A 12 -38.162 99.675 11.640 1.00 54.25 C +ATOM 97 O VAL A 12 -37.057 99.702 11.094 1.00 54.43 O +ATOM 98 CB VAL A 12 -38.276 100.124 14.113 1.00 49.94 C +ATOM 99 CG1 VAL A 12 -38.227 99.496 15.493 1.00 51.43 C +ATOM 100 CG2 VAL A 12 -37.103 101.054 13.910 1.00 52.83 C +ATOM 101 N PRO A 13 -39.275 100.128 11.020 1.00 57.30 N +ATOM 102 CA PRO A 13 -39.180 100.770 9.705 1.00 59.32 C +ATOM 103 C PRO A 13 -38.342 102.050 9.765 1.00 61.96 C +ATOM 104 O PRO A 13 -38.546 102.900 10.643 1.00 61.49 O +ATOM 105 CB PRO A 13 -40.643 101.034 9.343 1.00 58.63 C +ATOM 106 CG PRO A 13 -41.317 101.149 10.662 1.00 59.39 C +ATOM 107 CD PRO A 13 -40.681 100.035 11.446 1.00 58.68 C +ATOM 108 N ASN A 14 -37.373 102.146 8.850 1.00 65.01 N +ATOM 109 CA ASN A 14 -36.445 103.281 8.761 1.00 68.06 C +ATOM 110 C ASN A 14 -35.680 103.441 10.075 1.00 66.31 C +ATOM 111 O ASN A 14 -35.781 104.462 10.760 1.00 68.90 O +ATOM 112 CB ASN A 14 -37.184 104.578 8.413 1.00 74.32 C +ATOM 113 CG ASN A 14 -37.976 104.469 7.121 1.00 80.53 C +ATOM 114 OD1 ASN A 14 -39.211 104.507 7.134 1.00 84.23 O +ATOM 115 ND2 ASN A 14 -37.270 104.315 5.999 1.00 81.74 N +ATOM 116 N GLN A 15 -34.953 102.390 10.435 1.00 61.06 N +ATOM 117 CA GLN A 15 -34.162 102.355 11.651 1.00 55.28 C +ATOM 118 C GLN A 15 -32.988 103.293 11.428 1.00 53.14 C +ATOM 119 O GLN A 15 -32.354 103.233 10.383 1.00 54.43 O +ATOM 120 CB GLN A 15 -33.681 100.929 11.865 1.00 52.83 C +ATOM 121 CG GLN A 15 -33.358 100.573 13.283 1.00 51.11 C +ATOM 122 CD GLN A 15 -33.548 99.102 13.537 1.00 51.27 C +ATOM 123 OE1 GLN A 15 -33.793 98.679 14.662 1.00 56.02 O +ATOM 124 NE2 GLN A 15 -33.475 98.312 12.484 1.00 50.67 N +ATOM 125 N LYS A 16 -32.718 104.172 12.388 1.00 49.65 N +ATOM 126 CA LYS A 16 -31.632 105.132 12.252 1.00 47.15 C +ATOM 127 C LYS A 16 -30.214 104.609 12.406 1.00 45.04 C +ATOM 128 O LYS A 16 -29.276 105.262 11.957 1.00 43.97 O +ATOM 129 CB LYS A 16 -31.827 106.306 13.199 1.00 50.13 C +ATOM 130 CG LYS A 16 -32.236 107.588 12.525 1.00 52.65 C +ATOM 131 CD LYS A 16 -33.655 107.500 12.000 1.00 57.62 C +ATOM 132 CE LYS A 16 -34.137 108.853 11.472 1.00 60.30 C +ATOM 133 NZ LYS A 16 -34.081 109.922 12.519 1.00 61.02 N +ATOM 134 N ASN A 17 -30.037 103.468 13.065 1.00 42.65 N +ATOM 135 CA ASN A 17 -28.689 102.929 13.241 1.00 39.67 C +ATOM 136 C ASN A 17 -28.348 101.832 12.252 1.00 37.26 C +ATOM 137 O ASN A 17 -27.465 101.007 12.481 1.00 38.69 O +ATOM 138 CB ASN A 17 -28.434 102.474 14.683 1.00 38.85 C +ATOM 139 CG ASN A 17 -29.462 101.497 15.181 1.00 36.75 C +ATOM 140 OD1 ASN A 17 -30.253 100.945 14.408 1.00 36.38 O +ATOM 141 ND2 ASN A 17 -29.467 101.282 16.489 1.00 35.89 N +ATOM 142 N ILE A 18 -29.065 101.818 11.144 1.00 35.03 N +ATOM 143 CA ILE A 18 -28.801 100.849 10.107 1.00 33.38 C +ATOM 144 C ILE A 18 -28.755 101.600 8.796 1.00 33.71 C +ATOM 145 O ILE A 18 -29.577 102.485 8.537 1.00 32.72 O +ATOM 146 CB ILE A 18 -29.865 99.754 10.058 1.00 32.64 C +ATOM 147 CG1 ILE A 18 -29.649 98.796 11.220 1.00 30.75 C +ATOM 148 CG2 ILE A 18 -29.798 98.999 8.731 1.00 32.40 C +ATOM 149 CD1 ILE A 18 -30.559 97.617 11.169 1.00 33.09 C +ATOM 150 N ILE A 19 -27.750 101.285 7.994 1.00 35.49 N +ATOM 151 CA ILE A 19 -27.589 101.932 6.704 1.00 37.41 C +ATOM 152 C ILE A 19 -28.178 101.044 5.626 1.00 37.07 C +ATOM 153 O ILE A 19 -27.763 99.898 5.466 1.00 36.90 O +ATOM 154 CB ILE A 19 -26.105 102.213 6.415 1.00 38.04 C +ATOM 155 CG1 ILE A 19 -25.548 103.180 7.466 1.00 40.11 C +ATOM 156 CG2 ILE A 19 -25.935 102.799 5.027 1.00 37.58 C +ATOM 157 CD1 ILE A 19 -24.038 103.408 7.355 1.00 43.02 C +ATOM 158 N PHE A 20 -29.183 101.564 4.931 1.00 37.56 N +ATOM 159 CA PHE A 20 -29.841 100.812 3.870 1.00 38.68 C +ATOM 160 C PHE A 20 -29.278 101.174 2.518 1.00 39.75 C +ATOM 161 O PHE A 20 -29.204 102.347 2.167 1.00 39.48 O +ATOM 162 CB PHE A 20 -31.347 101.064 3.876 1.00 37.18 C +ATOM 163 CG PHE A 20 -32.021 100.641 5.141 1.00 36.58 C +ATOM 164 CD1 PHE A 20 -32.431 99.321 5.319 1.00 36.86 C +ATOM 165 CD2 PHE A 20 -32.226 101.555 6.172 1.00 37.06 C +ATOM 166 CE1 PHE A 20 -33.034 98.913 6.512 1.00 37.77 C +ATOM 167 CE2 PHE A 20 -32.829 101.164 7.372 1.00 38.04 C +ATOM 168 CZ PHE A 20 -33.233 99.839 7.542 1.00 39.10 C +ATOM 169 N GLN A 21 -28.863 100.151 1.777 1.00 43.06 N +ATOM 170 CA GLN A 21 -28.302 100.310 0.436 1.00 45.23 C +ATOM 171 C GLN A 21 -29.074 99.387 -0.503 1.00 46.85 C +ATOM 172 O GLN A 21 -29.311 98.220 -0.175 1.00 48.60 O +ATOM 173 CB GLN A 21 -26.820 99.910 0.408 1.00 44.51 C +ATOM 174 CG GLN A 21 -25.930 100.638 1.389 1.00 44.36 C +ATOM 175 CD GLN A 21 -24.489 100.163 1.324 1.00 45.79 C +ATOM 176 OE1 GLN A 21 -24.213 98.966 1.183 1.00 46.19 O +ATOM 177 NE2 GLN A 21 -23.559 101.102 1.429 1.00 45.23 N +ATOM 178 N GLY A 22 -29.444 99.897 -1.673 1.00 47.83 N +ATOM 179 CA GLY A 22 -30.180 99.083 -2.623 1.00 49.27 C +ATOM 180 C GLY A 22 -31.637 98.975 -2.238 1.00 50.94 C +ATOM 181 O GLY A 22 -32.201 99.924 -1.690 1.00 51.42 O +ATOM 182 N ASP A 23 -32.236 97.812 -2.494 1.00 52.07 N +ATOM 183 CA ASP A 23 -33.647 97.569 -2.186 1.00 53.30 C +ATOM 184 C ASP A 23 -33.922 97.162 -0.739 1.00 52.81 C +ATOM 185 O ASP A 23 -35.070 96.907 -0.358 1.00 52.73 O +ATOM 186 CB ASP A 23 -34.208 96.514 -3.137 1.00 56.39 C +ATOM 187 CG ASP A 23 -34.204 96.974 -4.580 1.00 60.62 C +ATOM 188 OD1 ASP A 23 -35.149 97.684 -4.972 1.00 64.94 O +ATOM 189 OD2 ASP A 23 -33.259 96.636 -5.324 1.00 63.35 O +ATOM 190 N ALA A 24 -32.864 97.104 0.064 1.00 52.44 N +ATOM 191 CA ALA A 24 -32.973 96.731 1.464 1.00 50.84 C +ATOM 192 C ALA A 24 -33.925 97.663 2.200 1.00 51.47 C +ATOM 193 O ALA A 24 -33.872 98.884 2.043 1.00 52.67 O +ATOM 194 CB ALA A 24 -31.612 96.756 2.108 1.00 50.71 C +ATOM 195 N SER A 25 -34.802 97.071 2.998 1.00 51.53 N +ATOM 196 CA SER A 25 -35.785 97.828 3.760 1.00 50.92 C +ATOM 197 C SER A 25 -36.352 96.969 4.881 1.00 50.32 C +ATOM 198 O SER A 25 -36.078 95.767 4.958 1.00 48.82 O +ATOM 199 CB SER A 25 -36.921 98.260 2.840 1.00 51.26 C +ATOM 200 OG SER A 25 -37.435 97.134 2.152 1.00 52.35 O +ATOM 201 N VAL A 26 -37.166 97.586 5.731 1.00 49.73 N +ATOM 202 CA VAL A 26 -37.779 96.878 6.842 1.00 50.34 C +ATOM 203 C VAL A 26 -39.298 97.071 6.839 1.00 50.63 C +ATOM 204 O VAL A 26 -39.794 98.187 6.945 1.00 52.26 O +ATOM 205 CB VAL A 26 -37.123 97.284 8.195 1.00 48.33 C +ATOM 206 CG1 VAL A 26 -36.834 98.751 8.209 1.00 51.18 C +ATOM 207 CG2 VAL A 26 -38.005 96.912 9.361 1.00 47.63 C +ATOM 208 N SER A 27 -40.022 95.969 6.671 1.00 51.32 N +ATOM 209 CA SER A 27 -41.479 95.987 6.628 1.00 53.07 C +ATOM 210 C SER A 27 -42.087 96.398 7.964 1.00 54.95 C +ATOM 211 O SER A 27 -41.416 96.355 8.997 1.00 54.28 O +ATOM 212 CB SER A 27 -42.014 94.617 6.205 1.00 52.72 C +ATOM 213 OG SER A 27 -41.820 93.655 7.219 1.00 47.35 O +ATOM 214 N THR A 28 -43.364 96.788 7.933 1.00 57.37 N +ATOM 215 CA THR A 28 -44.082 97.222 9.136 1.00 58.75 C +ATOM 216 C THR A 28 -44.338 96.122 10.170 1.00 58.78 C +ATOM 217 O THR A 28 -44.855 96.390 11.259 1.00 58.59 O +ATOM 218 CB THR A 28 -45.416 97.919 8.790 1.00 59.32 C +ATOM 219 OG1 THR A 28 -46.138 97.135 7.830 1.00 56.49 O +ATOM 220 CG2 THR A 28 -45.152 99.326 8.248 1.00 59.62 C +ATOM 221 N THR A 29 -44.005 94.885 9.813 1.00 58.03 N +ATOM 222 CA THR A 29 -44.153 93.751 10.722 1.00 56.56 C +ATOM 223 C THR A 29 -42.852 93.608 11.528 1.00 54.06 C +ATOM 224 O THR A 29 -42.741 92.752 12.406 1.00 53.05 O +ATOM 225 CB THR A 29 -44.444 92.444 9.959 1.00 57.66 C +ATOM 226 OG1 THR A 29 -43.500 92.301 8.894 1.00 63.23 O +ATOM 227 CG2 THR A 29 -45.861 92.448 9.386 1.00 57.61 C +ATOM 228 N GLY A 30 -41.871 94.450 11.197 1.00 51.69 N +ATOM 229 CA GLY A 30 -40.594 94.458 11.890 1.00 47.72 C +ATOM 230 C GLY A 30 -39.476 93.581 11.354 1.00 45.26 C +ATOM 231 O GLY A 30 -38.506 93.330 12.069 1.00 44.79 O +ATOM 232 N VAL A 31 -39.590 93.122 10.111 1.00 42.62 N +ATOM 233 CA VAL A 31 -38.559 92.267 9.519 1.00 41.56 C +ATOM 234 C VAL A 31 -37.717 92.964 8.450 1.00 39.26 C +ATOM 235 O VAL A 31 -38.233 93.696 7.615 1.00 39.55 O +ATOM 236 CB VAL A 31 -39.156 90.919 8.974 1.00 42.05 C +ATOM 237 CG1 VAL A 31 -40.499 91.143 8.332 1.00 44.70 C +ATOM 238 CG2 VAL A 31 -38.218 90.275 7.963 1.00 43.15 C +ATOM 239 N LEU A 32 -36.408 92.746 8.505 1.00 38.18 N +ATOM 240 CA LEU A 32 -35.488 93.338 7.554 1.00 36.81 C +ATOM 241 C LEU A 32 -35.447 92.506 6.278 1.00 38.66 C +ATOM 242 O LEU A 32 -34.921 91.391 6.264 1.00 38.03 O +ATOM 243 CB LEU A 32 -34.098 93.421 8.161 1.00 34.53 C +ATOM 244 CG LEU A 32 -32.995 93.790 7.175 1.00 36.51 C +ATOM 245 CD1 LEU A 32 -33.199 95.198 6.679 1.00 39.81 C +ATOM 246 CD2 LEU A 32 -31.653 93.661 7.844 1.00 38.75 C +ATOM 247 N GLN A 33 -36.030 93.045 5.215 1.00 40.43 N +ATOM 248 CA GLN A 33 -36.054 92.364 3.931 1.00 40.98 C +ATOM 249 C GLN A 33 -34.910 92.924 3.109 1.00 41.02 C +ATOM 250 O GLN A 33 -35.037 93.998 2.517 1.00 39.99 O +ATOM 251 CB GLN A 33 -37.380 92.635 3.230 1.00 42.48 C +ATOM 252 CG GLN A 33 -38.592 92.490 4.135 1.00 44.37 C +ATOM 253 CD GLN A 33 -39.906 92.764 3.420 1.00 46.23 C +ATOM 254 OE1 GLN A 33 -40.948 92.221 3.788 1.00 47.24 O +ATOM 255 NE2 GLN A 33 -39.861 93.607 2.394 1.00 46.10 N +ATOM 256 N VAL A 34 -33.783 92.217 3.095 1.00 43.16 N +ATOM 257 CA VAL A 34 -32.621 92.689 2.343 1.00 47.55 C +ATOM 258 C VAL A 34 -32.926 92.666 0.857 1.00 49.30 C +ATOM 259 O VAL A 34 -32.329 93.394 0.075 1.00 49.90 O +ATOM 260 CB VAL A 34 -31.336 91.863 2.643 1.00 46.07 C +ATOM 261 CG1 VAL A 34 -31.136 91.719 4.134 1.00 45.79 C +ATOM 262 CG2 VAL A 34 -31.407 90.519 1.995 1.00 48.91 C +ATOM 263 N THR A 35 -33.901 91.844 0.496 1.00 53.65 N +ATOM 264 CA THR A 35 -34.344 91.690 -0.878 1.00 56.21 C +ATOM 265 C THR A 35 -35.765 92.229 -1.011 1.00 61.16 C +ATOM 266 O THR A 35 -36.605 92.006 -0.133 1.00 63.88 O +ATOM 267 CB THR A 35 -34.250 90.206 -1.290 1.00 54.17 C +ATOM 268 OG1 THR A 35 -33.138 90.052 -2.170 1.00 51.80 O +ATOM 269 CG2 THR A 35 -35.540 89.680 -1.944 1.00 51.40 C +ATOM 270 N LYS A 36 -36.018 92.957 -2.099 1.00 64.87 N +ATOM 271 CA LYS A 36 -37.330 93.543 -2.356 1.00 68.32 C +ATOM 272 C LYS A 36 -38.446 92.501 -2.459 1.00 69.66 C +ATOM 273 O LYS A 36 -38.360 91.541 -3.234 1.00 69.77 O +ATOM 274 CB LYS A 36 -37.297 94.389 -3.629 1.00 69.16 C +ATOM 275 CG LYS A 36 -38.556 95.210 -3.842 1.00 72.21 C +ATOM 276 CD LYS A 36 -38.445 96.112 -5.065 1.00 75.79 C +ATOM 277 CE LYS A 36 -39.564 97.159 -5.105 1.00 77.44 C +ATOM 278 NZ LYS A 36 -39.550 98.071 -3.916 1.00 78.05 N +ATOM 279 N VAL A 37 -39.487 92.695 -1.658 1.00 70.03 N +ATOM 280 CA VAL A 37 -40.623 91.791 -1.646 1.00 71.24 C +ATOM 281 C VAL A 37 -41.818 92.540 -2.233 1.00 73.29 C +ATOM 282 O VAL A 37 -42.468 93.317 -1.537 1.00 72.17 O +ATOM 283 CB VAL A 37 -40.937 91.319 -0.203 1.00 70.35 C +ATOM 284 CG1 VAL A 37 -41.994 90.247 -0.217 1.00 70.14 C +ATOM 285 CG2 VAL A 37 -39.681 90.795 0.471 1.00 70.08 C +ATOM 286 N SER A 38 -42.083 92.336 -3.522 1.00 77.13 N +ATOM 287 CA SER A 38 -43.201 93.011 -4.183 1.00 80.90 C +ATOM 288 C SER A 38 -43.977 92.208 -5.218 1.00 83.83 C +ATOM 289 O SER A 38 -43.517 91.174 -5.703 1.00 85.72 O +ATOM 290 CB SER A 38 -42.736 94.315 -4.816 1.00 80.32 C +ATOM 291 OG SER A 38 -42.466 95.266 -3.807 1.00 83.54 O +ATOM 292 N LYS A 39 -45.176 92.699 -5.528 1.00 86.06 N +ATOM 293 CA LYS A 39 -46.059 92.082 -6.509 1.00 86.30 C +ATOM 294 C LYS A 39 -46.349 93.122 -7.599 1.00 86.77 C +ATOM 295 O LYS A 39 -46.880 94.200 -7.316 1.00 86.07 O +ATOM 296 CB LYS A 39 -47.361 91.609 -5.849 1.00 84.64 C +ATOM 297 N PRO A 40 -45.927 92.839 -8.846 1.00 87.56 N +ATOM 298 CA PRO A 40 -45.205 91.615 -9.220 1.00 86.66 C +ATOM 299 C PRO A 40 -43.748 91.590 -8.748 1.00 85.14 C +ATOM 300 O PRO A 40 -43.180 92.615 -8.359 1.00 84.50 O +ATOM 301 CB PRO A 40 -45.309 91.610 -10.745 1.00 86.94 C +ATOM 302 CG PRO A 40 -45.278 93.066 -11.076 1.00 87.80 C +ATOM 303 CD PRO A 40 -46.209 93.665 -10.036 1.00 87.12 C +ATOM 304 N THR A 41 -43.170 90.396 -8.761 1.00 83.98 N +ATOM 305 CA THR A 41 -41.794 90.180 -8.337 1.00 82.83 C +ATOM 306 C THR A 41 -40.801 90.843 -9.306 1.00 83.05 C +ATOM 307 O THR A 41 -40.917 90.688 -10.526 1.00 83.28 O +ATOM 308 CB THR A 41 -41.512 88.660 -8.204 1.00 81.84 C +ATOM 309 OG1 THR A 41 -41.606 88.028 -9.487 1.00 81.71 O +ATOM 310 CG2 THR A 41 -42.537 88.015 -7.278 1.00 79.34 C +ATOM 311 N THR A 42 -39.836 91.586 -8.758 1.00 82.40 N +ATOM 312 CA THR A 42 -38.831 92.292 -9.566 1.00 80.76 C +ATOM 313 C THR A 42 -37.366 91.934 -9.231 1.00 79.76 C +ATOM 314 O THR A 42 -37.069 91.547 -8.100 1.00 80.43 O +ATOM 315 CB THR A 42 -39.032 93.838 -9.457 1.00 79.94 C +ATOM 316 OG1 THR A 42 -38.049 94.515 -10.250 1.00 80.63 O +ATOM 317 CG2 THR A 42 -38.926 94.306 -8.013 1.00 76.67 C +ATOM 318 N THR A 43 -36.470 92.053 -10.226 1.00 77.95 N +ATOM 319 CA THR A 43 -35.026 91.773 -10.070 1.00 73.63 C +ATOM 320 C THR A 43 -34.513 92.729 -8.969 1.00 70.08 C +ATOM 321 O THR A 43 -34.863 93.914 -8.960 1.00 68.87 O +ATOM 322 CB THR A 43 -34.268 91.937 -11.456 1.00 75.60 C +ATOM 323 OG1 THR A 43 -33.056 91.174 -11.453 1.00 76.40 O +ATOM 324 CG2 THR A 43 -33.937 93.403 -11.775 1.00 76.49 C +ATOM 325 N SER A 44 -33.714 92.224 -8.027 1.00 66.38 N +ATOM 326 CA SER A 44 -33.279 93.065 -6.904 1.00 61.84 C +ATOM 327 C SER A 44 -31.937 92.759 -6.228 1.00 58.62 C +ATOM 328 O SER A 44 -31.438 91.635 -6.281 1.00 58.09 O +ATOM 329 CB SER A 44 -34.393 93.041 -5.838 1.00 60.58 C +ATOM 330 OG SER A 44 -34.018 93.686 -4.638 1.00 58.72 O +ATOM 331 N ILE A 45 -31.383 93.785 -5.576 1.00 55.34 N +ATOM 332 CA ILE A 45 -30.120 93.713 -4.817 1.00 52.09 C +ATOM 333 C ILE A 45 -30.182 94.679 -3.625 1.00 50.03 C +ATOM 334 O ILE A 45 -30.566 95.846 -3.771 1.00 50.17 O +ATOM 335 CB ILE A 45 -28.879 94.091 -5.667 1.00 51.11 C +ATOM 336 CG1 ILE A 45 -28.666 93.070 -6.786 1.00 54.39 C +ATOM 337 CG2 ILE A 45 -27.636 94.138 -4.790 1.00 45.70 C +ATOM 338 CD1 ILE A 45 -27.555 93.433 -7.763 1.00 55.85 C +ATOM 339 N GLY A 46 -29.789 94.199 -2.449 1.00 46.73 N +ATOM 340 CA GLY A 46 -29.820 95.047 -1.270 1.00 42.72 C +ATOM 341 C GLY A 46 -28.811 94.667 -0.209 1.00 39.51 C +ATOM 342 O GLY A 46 -28.339 93.529 -0.170 1.00 38.06 O +ATOM 343 N ARG A 47 -28.446 95.643 0.619 1.00 38.16 N +ATOM 344 CA ARG A 47 -27.492 95.439 1.716 1.00 38.77 C +ATOM 345 C ARG A 47 -27.868 96.333 2.900 1.00 37.90 C +ATOM 346 O ARG A 47 -28.309 97.466 2.714 1.00 36.96 O +ATOM 347 CB ARG A 47 -26.050 95.771 1.290 1.00 38.94 C +ATOM 348 CG ARG A 47 -25.613 95.218 -0.059 1.00 38.40 C +ATOM 349 CD ARG A 47 -24.102 95.210 -0.205 1.00 37.25 C +ATOM 350 NE ARG A 47 -23.484 96.495 0.102 1.00 35.69 N +ATOM 351 CZ ARG A 47 -22.175 96.726 0.052 1.00 37.35 C +ATOM 352 NH1 ARG A 47 -21.328 95.762 -0.306 1.00 37.63 N +ATOM 353 NH2 ARG A 47 -21.704 97.912 0.403 1.00 35.57 N +ATOM 354 N ALA A 48 -27.721 95.810 4.114 1.00 36.15 N +ATOM 355 CA ALA A 48 -28.025 96.576 5.316 1.00 34.35 C +ATOM 356 C ALA A 48 -26.817 96.464 6.243 1.00 34.81 C +ATOM 357 O ALA A 48 -26.325 95.363 6.489 1.00 34.69 O +ATOM 358 CB ALA A 48 -29.269 96.039 5.981 1.00 29.60 C +ATOM 359 N LEU A 49 -26.306 97.603 6.708 1.00 34.57 N +ATOM 360 CA LEU A 49 -25.139 97.610 7.587 1.00 34.51 C +ATOM 361 C LEU A 49 -25.388 98.393 8.853 1.00 34.26 C +ATOM 362 O LEU A 49 -26.165 99.349 8.864 1.00 35.39 O +ATOM 363 CB LEU A 49 -23.945 98.257 6.896 1.00 33.89 C +ATOM 364 CG LEU A 49 -23.956 98.383 5.379 1.00 36.68 C +ATOM 365 CD1 LEU A 49 -22.820 99.286 4.939 1.00 39.44 C +ATOM 366 CD2 LEU A 49 -23.830 97.027 4.748 1.00 39.64 C +ATOM 367 N TYR A 50 -24.708 97.994 9.920 1.00 32.96 N +ATOM 368 CA TYR A 50 -24.826 98.703 11.181 1.00 33.39 C +ATOM 369 C TYR A 50 -24.118 100.038 10.930 1.00 33.34 C +ATOM 370 O TYR A 50 -23.014 100.065 10.375 1.00 35.82 O +ATOM 371 CB TYR A 50 -24.147 97.904 12.301 1.00 33.61 C +ATOM 372 CG TYR A 50 -24.131 98.605 13.639 1.00 32.23 C +ATOM 373 CD1 TYR A 50 -25.310 98.878 14.319 1.00 32.23 C +ATOM 374 CD2 TYR A 50 -22.938 99.044 14.196 1.00 33.66 C +ATOM 375 CE1 TYR A 50 -25.302 99.579 15.510 1.00 33.25 C +ATOM 376 CE2 TYR A 50 -22.919 99.745 15.390 1.00 34.45 C +ATOM 377 CZ TYR A 50 -24.103 100.014 16.038 1.00 33.83 C +ATOM 378 OH TYR A 50 -24.092 100.764 17.186 1.00 34.99 O +ATOM 379 N ALA A 51 -24.770 101.131 11.311 1.00 32.79 N +ATOM 380 CA ALA A 51 -24.255 102.483 11.100 1.00 35.51 C +ATOM 381 C ALA A 51 -22.823 102.805 11.534 1.00 39.66 C +ATOM 382 O ALA A 51 -22.099 103.489 10.808 1.00 44.50 O +ATOM 383 CB ALA A 51 -25.210 103.503 11.676 1.00 35.33 C +ATOM 384 N ALA A 52 -22.413 102.354 12.715 1.00 40.61 N +ATOM 385 CA ALA A 52 -21.054 102.625 13.185 1.00 40.24 C +ATOM 386 C ALA A 52 -20.046 101.589 12.675 1.00 41.61 C +ATOM 387 O ALA A 52 -20.355 100.396 12.585 1.00 43.66 O +ATOM 388 CB ALA A 52 -21.027 102.680 14.712 1.00 39.50 C +ATOM 389 N PRO A 53 -18.848 102.039 12.267 1.00 41.97 N +ATOM 390 CA PRO A 53 -17.810 101.100 11.823 1.00 41.46 C +ATOM 391 C PRO A 53 -17.256 100.368 13.041 1.00 40.78 C +ATOM 392 O PRO A 53 -17.420 100.826 14.169 1.00 41.05 O +ATOM 393 CB PRO A 53 -16.746 102.021 11.235 1.00 40.50 C +ATOM 394 CG PRO A 53 -17.533 103.215 10.799 1.00 42.20 C +ATOM 395 CD PRO A 53 -18.452 103.422 11.960 1.00 41.29 C +ATOM 396 N ILE A 54 -16.616 99.230 12.818 1.00 39.66 N +ATOM 397 CA ILE A 54 -16.037 98.467 13.911 1.00 39.77 C +ATOM 398 C ILE A 54 -14.529 98.371 13.712 1.00 40.69 C +ATOM 399 O ILE A 54 -14.063 98.178 12.588 1.00 40.92 O +ATOM 400 CB ILE A 54 -16.604 97.005 13.974 1.00 40.87 C +ATOM 401 CG1 ILE A 54 -18.042 96.976 14.489 1.00 41.12 C +ATOM 402 CG2 ILE A 54 -15.764 96.146 14.901 1.00 42.18 C +ATOM 403 CD1 ILE A 54 -19.082 97.176 13.439 1.00 46.55 C +ATOM 404 N GLN A 55 -13.764 98.547 14.786 1.00 41.27 N +ATOM 405 CA GLN A 55 -12.320 98.396 14.685 1.00 41.95 C +ATOM 406 C GLN A 55 -12.095 96.897 14.800 1.00 39.88 C +ATOM 407 O GLN A 55 -12.229 96.331 15.881 1.00 41.45 O +ATOM 408 CB GLN A 55 -11.600 99.123 15.816 1.00 45.82 C +ATOM 409 CG GLN A 55 -10.126 98.759 15.913 1.00 53.29 C +ATOM 410 CD GLN A 55 -9.259 99.887 16.442 1.00 57.79 C +ATOM 411 OE1 GLN A 55 -8.173 100.137 15.913 1.00 60.46 O +ATOM 412 NE2 GLN A 55 -9.728 100.572 17.492 1.00 60.28 N +ATOM 413 N ILE A 56 -11.795 96.250 13.683 1.00 37.26 N +ATOM 414 CA ILE A 56 -11.599 94.814 13.697 1.00 38.78 C +ATOM 415 C ILE A 56 -10.195 94.335 14.114 1.00 41.46 C +ATOM 416 O ILE A 56 -10.027 93.187 14.547 1.00 41.20 O +ATOM 417 CB ILE A 56 -12.062 94.204 12.369 1.00 38.14 C +ATOM 418 CG1 ILE A 56 -12.632 92.814 12.612 1.00 39.53 C +ATOM 419 CG2 ILE A 56 -10.952 94.183 11.355 1.00 38.23 C +ATOM 420 CD1 ILE A 56 -13.934 92.833 13.386 1.00 38.55 C +ATOM 421 N TRP A 57 -9.197 95.208 13.967 1.00 43.07 N +ATOM 422 CA TRP A 57 -7.812 94.924 14.370 1.00 45.80 C +ATOM 423 C TRP A 57 -7.074 96.249 14.566 1.00 48.66 C +ATOM 424 O TRP A 57 -7.488 97.277 14.024 1.00 48.66 O +ATOM 425 CB TRP A 57 -7.079 93.985 13.392 1.00 47.69 C +ATOM 426 CG TRP A 57 -6.818 94.523 12.003 1.00 51.98 C +ATOM 427 CD1 TRP A 57 -7.693 94.545 10.961 1.00 54.22 C +ATOM 428 CD2 TRP A 57 -5.598 95.104 11.519 1.00 54.52 C +ATOM 429 NE1 TRP A 57 -7.104 95.110 9.853 1.00 56.54 N +ATOM 430 CE2 TRP A 57 -5.821 95.468 10.163 1.00 56.63 C +ATOM 431 CE3 TRP A 57 -4.346 95.365 12.084 1.00 55.86 C +ATOM 432 CZ2 TRP A 57 -4.831 96.073 9.372 1.00 56.55 C +ATOM 433 CZ3 TRP A 57 -3.362 95.967 11.297 1.00 57.19 C +ATOM 434 CH2 TRP A 57 -3.616 96.316 9.954 1.00 56.93 C +ATOM 435 N ASP A 58 -6.004 96.233 15.359 1.00 52.24 N +ATOM 436 CA ASP A 58 -5.252 97.456 15.666 1.00 57.33 C +ATOM 437 C ASP A 58 -3.830 97.439 15.107 1.00 59.11 C +ATOM 438 O ASP A 58 -3.013 96.615 15.521 1.00 59.51 O +ATOM 439 CB ASP A 58 -5.205 97.646 17.196 1.00 60.24 C +ATOM 440 CG ASP A 58 -4.808 99.063 17.622 1.00 63.41 C +ATOM 441 OD1 ASP A 58 -4.603 99.937 16.744 1.00 66.19 O +ATOM 442 OD2 ASP A 58 -4.718 99.303 18.853 1.00 63.93 O +ATOM 443 N SER A 59 -3.526 98.372 14.199 1.00 60.39 N +ATOM 444 CA SER A 59 -2.188 98.458 13.599 1.00 61.42 C +ATOM 445 C SER A 59 -1.132 98.802 14.650 1.00 62.14 C +ATOM 446 O SER A 59 -0.005 98.313 14.591 1.00 61.78 O +ATOM 447 CB SER A 59 -2.161 99.490 12.458 1.00 61.32 C +ATOM 448 OG SER A 59 -2.480 100.794 12.920 1.00 61.07 O +ATOM 449 N ILE A 60 -1.531 99.611 15.630 1.00 62.92 N +ATOM 450 CA ILE A 60 -0.657 100.032 16.716 1.00 63.11 C +ATOM 451 C ILE A 60 -0.206 98.859 17.598 1.00 62.65 C +ATOM 452 O ILE A 60 0.973 98.764 17.929 1.00 62.98 O +ATOM 453 CB ILE A 60 -1.361 101.096 17.603 1.00 64.39 C +ATOM 454 CG1 ILE A 60 -1.755 102.309 16.752 1.00 65.03 C +ATOM 455 CG2 ILE A 60 -0.457 101.526 18.749 1.00 63.87 C +ATOM 456 CD1 ILE A 60 -2.628 103.328 17.475 1.00 66.71 C +ATOM 457 N THR A 61 -1.126 97.949 17.928 1.00 61.70 N +ATOM 458 CA THR A 61 -0.820 96.806 18.805 1.00 60.88 C +ATOM 459 C THR A 61 -0.764 95.408 18.183 1.00 60.00 C +ATOM 460 O THR A 61 -0.359 94.454 18.852 1.00 58.34 O +ATOM 461 CB THR A 61 -1.814 96.732 19.986 1.00 61.02 C +ATOM 462 OG1 THR A 61 -3.148 96.565 19.481 1.00 63.43 O +ATOM 463 CG2 THR A 61 -1.751 98.003 20.829 1.00 60.84 C +ATOM 464 N GLY A 62 -1.214 95.273 16.939 1.00 60.51 N +ATOM 465 CA GLY A 62 -1.206 93.973 16.281 1.00 59.51 C +ATOM 466 C GLY A 62 -2.323 93.024 16.706 1.00 60.22 C +ATOM 467 O GLY A 62 -2.464 91.952 16.114 1.00 60.11 O +ATOM 468 N LYS A 63 -3.102 93.407 17.727 1.00 59.67 N +ATOM 469 CA LYS A 63 -4.226 92.609 18.252 1.00 56.20 C +ATOM 470 C LYS A 63 -5.371 92.474 17.249 1.00 52.55 C +ATOM 471 O LYS A 63 -5.742 93.436 16.576 1.00 52.20 O +ATOM 472 CB LYS A 63 -4.803 93.266 19.513 1.00 60.16 C +ATOM 473 CG LYS A 63 -3.873 93.347 20.719 1.00 64.62 C +ATOM 474 CD LYS A 63 -4.356 94.417 21.731 1.00 67.46 C +ATOM 475 CE LYS A 63 -5.705 94.085 22.381 1.00 67.32 C +ATOM 476 NZ LYS A 63 -6.134 95.133 23.359 1.00 65.50 N +ATOM 477 N VAL A 64 -5.947 91.284 17.174 1.00 48.52 N +ATOM 478 CA VAL A 64 -7.070 91.049 16.277 1.00 47.68 C +ATOM 479 C VAL A 64 -8.307 90.783 17.128 1.00 44.97 C +ATOM 480 O VAL A 64 -8.234 90.089 18.142 1.00 46.36 O +ATOM 481 CB VAL A 64 -6.812 89.850 15.339 1.00 49.15 C +ATOM 482 CG1 VAL A 64 -8.000 89.638 14.402 1.00 48.72 C +ATOM 483 CG2 VAL A 64 -5.559 90.098 14.522 1.00 50.06 C +ATOM 484 N ALA A 65 -9.437 91.351 16.722 1.00 40.89 N +ATOM 485 CA ALA A 65 -10.677 91.181 17.464 1.00 38.40 C +ATOM 486 C ALA A 65 -11.335 89.829 17.245 1.00 36.73 C +ATOM 487 O ALA A 65 -11.167 89.213 16.202 1.00 37.85 O +ATOM 488 CB ALA A 65 -11.649 92.289 17.102 1.00 37.62 C +ATOM 489 N SER A 66 -12.024 89.336 18.267 1.00 35.68 N +ATOM 490 CA SER A 66 -12.756 88.078 18.157 1.00 34.08 C +ATOM 491 C SER A 66 -14.200 88.522 18.207 1.00 34.21 C +ATOM 492 O SER A 66 -14.572 89.345 19.048 1.00 34.85 O +ATOM 493 CB SER A 66 -12.482 87.142 19.336 1.00 29.06 C +ATOM 494 OG SER A 66 -11.152 86.679 19.328 1.00 30.82 O +ATOM 495 N PHE A 67 -15.007 88.048 17.272 1.00 33.36 N +ATOM 496 CA PHE A 67 -16.401 88.440 17.290 1.00 33.72 C +ATOM 497 C PHE A 67 -17.317 87.233 17.251 1.00 32.87 C +ATOM 498 O PHE A 67 -16.870 86.097 17.093 1.00 31.31 O +ATOM 499 CB PHE A 67 -16.730 89.423 16.152 1.00 34.28 C +ATOM 500 CG PHE A 67 -16.673 88.817 14.783 1.00 33.82 C +ATOM 501 CD1 PHE A 67 -17.790 88.196 14.238 1.00 34.26 C +ATOM 502 CD2 PHE A 67 -15.500 88.851 14.047 1.00 33.00 C +ATOM 503 CE1 PHE A 67 -17.741 87.615 12.979 1.00 34.50 C +ATOM 504 CE2 PHE A 67 -15.437 88.278 12.792 1.00 35.17 C +ATOM 505 CZ PHE A 67 -16.564 87.654 12.254 1.00 36.09 C +ATOM 506 N ALA A 68 -18.600 87.502 17.446 1.00 33.14 N +ATOM 507 CA ALA A 68 -19.635 86.483 17.432 1.00 31.65 C +ATOM 508 C ALA A 68 -20.916 87.185 17.040 1.00 30.72 C +ATOM 509 O ALA A 68 -21.187 88.305 17.487 1.00 31.63 O +ATOM 510 CB ALA A 68 -19.788 85.848 18.804 1.00 26.20 C +ATOM 511 N THR A 69 -21.661 86.558 16.141 1.00 29.41 N +ATOM 512 CA THR A 69 -22.917 87.119 15.704 1.00 28.49 C +ATOM 513 C THR A 69 -23.941 86.019 15.622 1.00 29.54 C +ATOM 514 O THR A 69 -23.624 84.865 15.306 1.00 29.28 O +ATOM 515 CB THR A 69 -22.820 87.833 14.345 1.00 25.95 C +ATOM 516 OG1 THR A 69 -24.047 88.529 14.097 1.00 26.86 O +ATOM 517 CG2 THR A 69 -22.589 86.838 13.221 1.00 23.35 C +ATOM 518 N SER A 70 -25.167 86.377 15.970 1.00 31.78 N +ATOM 519 CA SER A 70 -26.259 85.436 15.932 1.00 32.66 C +ATOM 520 C SER A 70 -27.411 86.116 15.249 1.00 32.50 C +ATOM 521 O SER A 70 -27.637 87.310 15.444 1.00 34.68 O +ATOM 522 CB SER A 70 -26.664 85.045 17.344 1.00 32.53 C +ATOM 523 OG SER A 70 -27.707 84.093 17.294 1.00 38.51 O +ATOM 524 N PHE A 71 -28.106 85.376 14.403 1.00 32.40 N +ATOM 525 CA PHE A 71 -29.251 85.929 13.713 1.00 33.97 C +ATOM 526 C PHE A 71 -30.142 84.826 13.211 1.00 33.13 C +ATOM 527 O PHE A 71 -29.741 83.666 13.173 1.00 32.11 O +ATOM 528 CB PHE A 71 -28.833 86.883 12.574 1.00 36.58 C +ATOM 529 CG PHE A 71 -27.951 86.258 11.526 1.00 37.69 C +ATOM 530 CD1 PHE A 71 -28.505 85.579 10.437 1.00 39.36 C +ATOM 531 CD2 PHE A 71 -26.568 86.362 11.612 1.00 38.64 C +ATOM 532 CE1 PHE A 71 -27.692 85.005 9.446 1.00 38.25 C +ATOM 533 CE2 PHE A 71 -25.742 85.792 10.625 1.00 39.78 C +ATOM 534 CZ PHE A 71 -26.309 85.113 9.540 1.00 38.18 C +ATOM 535 N SER A 72 -31.373 85.198 12.875 1.00 35.07 N +ATOM 536 CA SER A 72 -32.373 84.266 12.366 1.00 34.62 C +ATOM 537 C SER A 72 -32.931 84.809 11.062 1.00 32.90 C +ATOM 538 O SER A 72 -33.261 85.992 10.963 1.00 31.21 O +ATOM 539 CB SER A 72 -33.505 84.104 13.380 1.00 33.73 C +ATOM 540 OG SER A 72 -32.989 83.726 14.644 1.00 37.14 O +ATOM 541 N PHE A 73 -33.017 83.954 10.053 1.00 32.39 N +ATOM 542 CA PHE A 73 -33.541 84.401 8.775 1.00 32.87 C +ATOM 543 C PHE A 73 -34.473 83.393 8.155 1.00 32.30 C +ATOM 544 O PHE A 73 -34.571 82.251 8.602 1.00 30.53 O +ATOM 545 CB PHE A 73 -32.412 84.743 7.799 1.00 32.74 C +ATOM 546 CG PHE A 73 -31.631 83.549 7.313 1.00 32.95 C +ATOM 547 CD1 PHE A 73 -30.555 83.052 8.045 1.00 32.28 C +ATOM 548 CD2 PHE A 73 -31.949 82.944 6.101 1.00 33.64 C +ATOM 549 CE1 PHE A 73 -29.806 81.975 7.567 1.00 33.51 C +ATOM 550 CE2 PHE A 73 -31.205 81.862 5.615 1.00 34.93 C +ATOM 551 CZ PHE A 73 -30.133 81.377 6.350 1.00 33.21 C +ATOM 552 N VAL A 74 -35.161 83.847 7.117 1.00 34.86 N +ATOM 553 CA VAL A 74 -36.114 83.036 6.380 1.00 35.93 C +ATOM 554 C VAL A 74 -35.933 83.298 4.906 1.00 37.58 C +ATOM 555 O VAL A 74 -35.733 84.445 4.497 1.00 36.87 O +ATOM 556 CB VAL A 74 -37.559 83.451 6.679 1.00 33.80 C +ATOM 557 CG1 VAL A 74 -38.520 82.539 5.949 1.00 32.41 C +ATOM 558 CG2 VAL A 74 -37.823 83.443 8.162 1.00 35.69 C +ATOM 559 N VAL A 75 -35.998 82.230 4.116 1.00 41.14 N +ATOM 560 CA VAL A 75 -35.908 82.334 2.663 1.00 44.35 C +ATOM 561 C VAL A 75 -37.094 81.554 2.119 1.00 46.33 C +ATOM 562 O VAL A 75 -37.114 80.325 2.188 1.00 46.57 O +ATOM 563 CB VAL A 75 -34.581 81.768 2.102 1.00 44.04 C +ATOM 564 CG1 VAL A 75 -34.675 81.592 0.600 1.00 43.13 C +ATOM 565 CG2 VAL A 75 -33.435 82.714 2.423 1.00 43.03 C +ATOM 566 N LYS A 76 -38.107 82.285 1.657 1.00 48.34 N +ATOM 567 CA LYS A 76 -39.323 81.680 1.130 1.00 51.33 C +ATOM 568 C LYS A 76 -39.459 81.838 -0.377 1.00 53.11 C +ATOM 569 O LYS A 76 -39.462 82.954 -0.896 1.00 53.07 O +ATOM 570 CB LYS A 76 -40.557 82.261 1.829 1.00 50.73 C +ATOM 571 CG LYS A 76 -41.867 81.663 1.354 1.00 51.96 C +ATOM 572 CD LYS A 76 -43.035 82.183 2.158 1.00 54.62 C +ATOM 573 CE LYS A 76 -44.345 81.533 1.717 1.00 59.94 C +ATOM 574 NZ LYS A 76 -45.522 81.934 2.563 1.00 60.11 N +ATOM 575 N ALA A 77 -39.578 80.705 -1.066 1.00 54.75 N +ATOM 576 CA ALA A 77 -39.729 80.679 -2.513 1.00 56.99 C +ATOM 577 C ALA A 77 -41.162 80.307 -2.864 1.00 60.09 C +ATOM 578 O ALA A 77 -41.773 79.475 -2.184 1.00 60.49 O +ATOM 579 CB ALA A 77 -38.767 79.675 -3.124 1.00 53.70 C +ATOM 580 N ASP A 78 -41.707 80.957 -3.894 1.00 63.29 N +ATOM 581 CA ASP A 78 -43.067 80.676 -4.349 1.00 64.77 C +ATOM 582 C ASP A 78 -43.050 79.278 -4.960 1.00 66.13 C +ATOM 583 O ASP A 78 -43.909 78.446 -4.664 1.00 64.61 O +ATOM 584 CB ASP A 78 -43.504 81.705 -5.388 1.00 66.46 C +ATOM 585 CG ASP A 78 -43.506 83.115 -4.843 1.00 68.96 C +ATOM 586 OD1 ASP A 78 -43.915 83.304 -3.677 1.00 70.50 O +ATOM 587 OD2 ASP A 78 -43.099 84.036 -5.583 1.00 70.11 O +ATOM 588 N LYS A 79 -42.052 79.033 -5.805 1.00 67.62 N +ATOM 589 CA LYS A 79 -41.862 77.733 -6.440 1.00 68.91 C +ATOM 590 C LYS A 79 -41.126 76.839 -5.446 1.00 68.72 C +ATOM 591 O LYS A 79 -41.108 77.107 -4.239 1.00 69.34 O +ATOM 592 CB LYS A 79 -41.019 77.852 -7.725 1.00 71.41 C +ATOM 593 CG LYS A 79 -41.798 78.079 -9.018 1.00 72.56 C +ATOM 594 CD LYS A 79 -42.441 79.448 -9.052 1.00 77.30 C +ATOM 595 CE LYS A 79 -43.062 79.735 -10.410 1.00 79.50 C +ATOM 596 NZ LYS A 79 -43.819 81.027 -10.430 1.00 80.59 N +ATOM 597 N SER A 80 -40.514 75.776 -5.963 1.00 67.98 N +ATOM 598 CA SER A 80 -39.764 74.840 -5.135 1.00 66.36 C +ATOM 599 C SER A 80 -38.320 75.292 -5.038 1.00 66.12 C +ATOM 600 O SER A 80 -37.621 74.947 -4.091 1.00 66.65 O +ATOM 601 CB SER A 80 -39.825 73.434 -5.726 1.00 65.12 C +ATOM 602 OG SER A 80 -39.270 73.407 -7.028 1.00 63.56 O +ATOM 603 N ASP A 81 -37.881 76.059 -6.032 1.00 66.39 N +ATOM 604 CA ASP A 81 -36.519 76.575 -6.080 1.00 65.58 C +ATOM 605 C ASP A 81 -36.535 78.101 -6.046 1.00 63.91 C +ATOM 606 O ASP A 81 -37.562 78.728 -6.327 1.00 64.82 O +ATOM 607 CB ASP A 81 -35.812 76.077 -7.343 1.00 68.26 C +ATOM 608 CG ASP A 81 -34.472 75.442 -7.042 1.00 71.88 C +ATOM 609 OD1 ASP A 81 -34.462 74.253 -6.647 1.00 72.41 O +ATOM 610 OD2 ASP A 81 -33.434 76.133 -7.189 1.00 74.20 O +ATOM 611 N GLY A 82 -35.398 78.697 -5.695 1.00 61.29 N +ATOM 612 CA GLY A 82 -35.318 80.146 -5.627 1.00 57.20 C +ATOM 613 C GLY A 82 -33.927 80.709 -5.827 1.00 54.90 C +ATOM 614 O GLY A 82 -32.950 79.965 -5.870 1.00 56.05 O +ATOM 615 N VAL A 83 -33.845 82.030 -5.955 1.00 52.89 N +ATOM 616 CA VAL A 83 -32.576 82.736 -6.162 1.00 51.36 C +ATOM 617 C VAL A 83 -32.563 84.072 -5.402 1.00 50.91 C +ATOM 618 O VAL A 83 -33.619 84.635 -5.136 1.00 52.68 O +ATOM 619 CB VAL A 83 -32.325 83.013 -7.676 1.00 51.22 C +ATOM 620 CG1 VAL A 83 -32.338 81.707 -8.471 1.00 49.96 C +ATOM 621 CG2 VAL A 83 -33.344 84.004 -8.228 1.00 50.00 C +ATOM 622 N ASP A 84 -31.389 84.604 -5.068 1.00 50.77 N +ATOM 623 CA ASP A 84 -30.087 84.012 -5.378 1.00 50.56 C +ATOM 624 C ASP A 84 -29.328 83.590 -4.140 1.00 49.30 C +ATOM 625 O ASP A 84 -28.400 82.772 -4.219 1.00 47.75 O +ATOM 626 CB ASP A 84 -29.206 85.018 -6.118 1.00 52.43 C +ATOM 627 CG ASP A 84 -29.305 84.890 -7.609 1.00 54.93 C +ATOM 628 OD1 ASP A 84 -28.720 83.932 -8.160 1.00 55.68 O +ATOM 629 OD2 ASP A 84 -29.960 85.753 -8.226 1.00 56.45 O +ATOM 630 N GLY A 85 -29.667 84.223 -3.020 1.00 47.50 N +ATOM 631 CA GLY A 85 -29.000 83.927 -1.772 1.00 45.64 C +ATOM 632 C GLY A 85 -28.875 85.111 -0.836 1.00 44.34 C +ATOM 633 O GLY A 85 -29.168 86.261 -1.183 1.00 42.65 O +ATOM 634 N LEU A 86 -28.386 84.807 0.358 1.00 43.56 N +ATOM 635 CA LEU A 86 -28.206 85.786 1.420 1.00 40.96 C +ATOM 636 C LEU A 86 -26.752 85.746 1.874 1.00 38.54 C +ATOM 637 O LEU A 86 -26.087 84.723 1.724 1.00 38.18 O +ATOM 638 CB LEU A 86 -29.098 85.382 2.589 1.00 42.88 C +ATOM 639 CG LEU A 86 -29.103 86.307 3.792 1.00 43.72 C +ATOM 640 CD1 LEU A 86 -29.831 87.574 3.399 1.00 45.15 C +ATOM 641 CD2 LEU A 86 -29.780 85.630 4.959 1.00 42.97 C +ATOM 642 N ALA A 87 -26.268 86.832 2.466 1.00 36.64 N +ATOM 643 CA ALA A 87 -24.884 86.865 2.935 1.00 35.22 C +ATOM 644 C ALA A 87 -24.635 87.789 4.108 1.00 34.46 C +ATOM 645 O ALA A 87 -25.192 88.884 4.197 1.00 32.89 O +ATOM 646 CB ALA A 87 -23.947 87.239 1.794 1.00 31.54 C +ATOM 647 N PHE A 88 -23.840 87.306 5.051 1.00 35.48 N +ATOM 648 CA PHE A 88 -23.450 88.131 6.184 1.00 34.98 C +ATOM 649 C PHE A 88 -22.032 88.530 5.823 1.00 33.37 C +ATOM 650 O PHE A 88 -21.235 87.682 5.421 1.00 32.26 O +ATOM 651 CB PHE A 88 -23.444 87.351 7.483 1.00 35.74 C +ATOM 652 CG PHE A 88 -22.783 88.087 8.594 1.00 36.08 C +ATOM 653 CD1 PHE A 88 -23.426 89.150 9.219 1.00 34.35 C +ATOM 654 CD2 PHE A 88 -21.488 87.755 8.982 1.00 36.03 C +ATOM 655 CE1 PHE A 88 -22.783 89.878 10.211 1.00 35.31 C +ATOM 656 CE2 PHE A 88 -20.836 88.475 9.971 1.00 33.75 C +ATOM 657 CZ PHE A 88 -21.483 89.538 10.589 1.00 34.86 C +ATOM 658 N PHE A 89 -21.688 89.795 6.009 1.00 32.89 N +ATOM 659 CA PHE A 89 -20.357 90.216 5.601 1.00 34.40 C +ATOM 660 C PHE A 89 -19.671 91.336 6.379 1.00 35.55 C +ATOM 661 O PHE A 89 -20.313 92.156 7.060 1.00 33.69 O +ATOM 662 CB PHE A 89 -20.413 90.647 4.131 1.00 33.59 C +ATOM 663 CG PHE A 89 -21.132 91.948 3.920 1.00 32.76 C +ATOM 664 CD1 PHE A 89 -22.513 91.984 3.831 1.00 32.84 C +ATOM 665 CD2 PHE A 89 -20.427 93.151 3.875 1.00 33.72 C +ATOM 666 CE1 PHE A 89 -23.181 93.202 3.709 1.00 35.25 C +ATOM 667 CE2 PHE A 89 -21.086 94.367 3.753 1.00 32.54 C +ATOM 668 CZ PHE A 89 -22.460 94.392 3.671 1.00 33.82 C +ATOM 669 N LEU A 90 -18.351 91.378 6.195 1.00 36.16 N +ATOM 670 CA LEU A 90 -17.487 92.402 6.764 1.00 35.44 C +ATOM 671 C LEU A 90 -16.810 93.032 5.568 1.00 36.14 C +ATOM 672 O LEU A 90 -16.201 92.339 4.748 1.00 35.00 O +ATOM 673 CB LEU A 90 -16.421 91.811 7.663 1.00 34.00 C +ATOM 674 CG LEU A 90 -16.948 91.268 8.974 1.00 36.22 C +ATOM 675 CD1 LEU A 90 -17.264 89.788 8.826 1.00 37.33 C +ATOM 676 CD2 LEU A 90 -15.899 91.490 10.040 1.00 37.82 C +ATOM 677 N ALA A 91 -16.952 94.346 5.458 1.00 37.10 N +ATOM 678 CA ALA A 91 -16.368 95.098 4.362 1.00 35.61 C +ATOM 679 C ALA A 91 -15.742 96.363 4.924 1.00 35.65 C +ATOM 680 O ALA A 91 -15.947 96.703 6.088 1.00 35.31 O +ATOM 681 CB ALA A 91 -17.448 95.445 3.353 1.00 36.29 C +ATOM 682 N PRO A 92 -14.939 97.064 4.118 1.00 37.21 N +ATOM 683 CA PRO A 92 -14.325 98.295 4.602 1.00 38.99 C +ATOM 684 C PRO A 92 -15.403 99.247 5.079 1.00 39.96 C +ATOM 685 O PRO A 92 -16.515 99.225 4.560 1.00 40.23 O +ATOM 686 CB PRO A 92 -13.614 98.818 3.359 1.00 37.38 C +ATOM 687 CG PRO A 92 -13.165 97.551 2.703 1.00 37.29 C +ATOM 688 CD PRO A 92 -14.422 96.722 2.779 1.00 38.23 C +ATOM 689 N ALA A 93 -15.072 100.047 6.091 1.00 42.63 N +ATOM 690 CA ALA A 93 -16.000 101.013 6.669 1.00 45.01 C +ATOM 691 C ALA A 93 -16.767 101.813 5.614 1.00 47.34 C +ATOM 692 O ALA A 93 -16.175 102.431 4.731 1.00 47.04 O +ATOM 693 CB ALA A 93 -15.263 101.945 7.612 1.00 42.84 C +ATOM 694 N ASN A 94 -18.092 101.745 5.694 1.00 50.77 N +ATOM 695 CA ASN A 94 -18.990 102.441 4.779 1.00 54.55 C +ATOM 696 C ASN A 94 -18.784 102.082 3.308 1.00 55.08 C +ATOM 697 O ASN A 94 -18.739 102.953 2.445 1.00 55.08 O +ATOM 698 CB ASN A 94 -18.921 103.957 5.001 1.00 58.17 C +ATOM 699 CG ASN A 94 -19.236 104.352 6.446 1.00 63.83 C +ATOM 700 OD1 ASN A 94 -19.951 103.641 7.167 1.00 68.00 O +ATOM 701 ND2 ASN A 94 -18.692 105.482 6.876 1.00 64.52 N +ATOM 702 N SER A 95 -18.663 100.787 3.041 1.00 55.06 N +ATOM 703 CA SER A 95 -18.495 100.274 1.690 1.00 56.54 C +ATOM 704 C SER A 95 -19.769 100.531 0.886 1.00 58.14 C +ATOM 705 O SER A 95 -20.875 100.456 1.416 1.00 59.13 O +ATOM 706 CB SER A 95 -18.211 98.764 1.743 1.00 57.27 C +ATOM 707 OG SER A 95 -18.361 98.132 0.477 1.00 59.35 O +ATOM 708 N GLN A 96 -19.608 100.863 -0.386 1.00 58.34 N +ATOM 709 CA GLN A 96 -20.747 101.101 -1.258 1.00 58.55 C +ATOM 710 C GLN A 96 -20.933 99.871 -2.117 1.00 58.14 C +ATOM 711 O GLN A 96 -20.009 99.069 -2.264 1.00 59.40 O +ATOM 712 CB GLN A 96 -20.477 102.299 -2.157 1.00 63.99 C +ATOM 713 CG GLN A 96 -20.304 103.595 -1.405 1.00 69.83 C +ATOM 714 CD GLN A 96 -21.557 103.995 -0.651 1.00 72.27 C +ATOM 715 OE1 GLN A 96 -22.550 103.261 -0.630 1.00 73.23 O +ATOM 716 NE2 GLN A 96 -21.519 105.169 -0.031 1.00 74.53 N +ATOM 717 N ILE A 97 -22.123 99.700 -2.676 1.00 57.23 N +ATOM 718 CA ILE A 97 -22.355 98.546 -3.533 1.00 56.46 C +ATOM 719 C ILE A 97 -21.485 98.699 -4.780 1.00 58.24 C +ATOM 720 O ILE A 97 -21.630 99.665 -5.531 1.00 58.53 O +ATOM 721 CB ILE A 97 -23.838 98.418 -3.940 1.00 53.33 C +ATOM 722 CG1 ILE A 97 -24.695 98.151 -2.702 1.00 52.50 C +ATOM 723 CG2 ILE A 97 -24.014 97.295 -4.951 1.00 50.61 C +ATOM 724 CD1 ILE A 97 -26.152 97.943 -3.001 1.00 48.88 C +ATOM 725 N PRO A 98 -20.535 97.766 -4.988 1.00 59.74 N +ATOM 726 CA PRO A 98 -19.627 97.766 -6.135 1.00 60.01 C +ATOM 727 C PRO A 98 -20.374 98.012 -7.436 1.00 61.60 C +ATOM 728 O PRO A 98 -21.427 97.419 -7.684 1.00 62.09 O +ATOM 729 CB PRO A 98 -19.046 96.355 -6.104 1.00 59.47 C +ATOM 730 CG PRO A 98 -18.975 96.072 -4.656 1.00 61.66 C +ATOM 731 CD PRO A 98 -20.312 96.571 -4.154 1.00 62.09 C +ATOM 732 N SER A 99 -19.833 98.908 -8.250 1.00 63.27 N +ATOM 733 CA SER A 99 -20.434 99.246 -9.530 1.00 63.37 C +ATOM 734 C SER A 99 -20.529 98.016 -10.428 1.00 61.90 C +ATOM 735 O SER A 99 -19.595 97.206 -10.497 1.00 60.29 O +ATOM 736 CB SER A 99 -19.608 100.329 -10.219 1.00 65.82 C +ATOM 737 OG SER A 99 -20.158 100.643 -11.487 1.00 70.81 O +ATOM 738 N GLY A 100 -21.674 97.879 -11.094 1.00 60.15 N +ATOM 739 CA GLY A 100 -21.892 96.755 -11.983 1.00 58.69 C +ATOM 740 C GLY A 100 -21.869 95.417 -11.273 1.00 57.92 C +ATOM 741 O GLY A 100 -21.174 94.489 -11.688 1.00 55.31 O +ATOM 742 N SER A 101 -22.607 95.331 -10.174 1.00 59.14 N +ATOM 743 CA SER A 101 -22.679 94.097 -9.408 1.00 59.92 C +ATOM 744 C SER A 101 -23.860 93.286 -9.938 1.00 60.54 C +ATOM 745 O SER A 101 -24.500 93.684 -10.914 1.00 61.70 O +ATOM 746 CB SER A 101 -22.857 94.404 -7.921 1.00 57.34 C +ATOM 747 OG SER A 101 -22.434 93.309 -7.131 1.00 56.64 O +ATOM 748 N SER A 102 -24.128 92.143 -9.320 1.00 60.39 N +ATOM 749 CA SER A 102 -25.234 91.297 -9.746 1.00 60.79 C +ATOM 750 C SER A 102 -25.698 90.446 -8.582 1.00 60.95 C +ATOM 751 O SER A 102 -24.953 90.228 -7.624 1.00 60.95 O +ATOM 752 CB SER A 102 -24.815 90.396 -10.911 1.00 60.83 C +ATOM 753 OG SER A 102 -23.805 89.484 -10.513 1.00 60.87 O +ATOM 754 N ALA A 103 -26.928 89.952 -8.683 1.00 59.86 N +ATOM 755 CA ALA A 103 -27.515 89.115 -7.650 1.00 57.60 C +ATOM 756 C ALA A 103 -26.608 87.954 -7.227 1.00 56.74 C +ATOM 757 O ALA A 103 -26.502 87.652 -6.043 1.00 58.36 O +ATOM 758 CB ALA A 103 -28.841 88.596 -8.124 1.00 58.91 C +ATOM 759 N GLY A 104 -25.942 87.319 -8.189 1.00 54.75 N +ATOM 760 CA GLY A 104 -25.065 86.209 -7.870 1.00 51.34 C +ATOM 761 C GLY A 104 -23.829 86.598 -7.079 1.00 49.65 C +ATOM 762 O GLY A 104 -23.123 85.726 -6.569 1.00 50.03 O +ATOM 763 N MET A 105 -23.546 87.897 -6.999 1.00 48.41 N +ATOM 764 CA MET A 105 -22.383 88.397 -6.259 1.00 48.51 C +ATOM 765 C MET A 105 -22.836 89.132 -4.986 1.00 46.42 C +ATOM 766 O MET A 105 -22.075 89.866 -4.353 1.00 45.03 O +ATOM 767 CB MET A 105 -21.509 89.284 -7.169 1.00 49.29 C +ATOM 768 CG MET A 105 -21.072 88.566 -8.461 1.00 50.78 C +ATOM 769 SD MET A 105 -20.025 89.502 -9.607 1.00 52.10 S +ATOM 770 CE MET A 105 -21.119 90.874 -10.095 1.00 54.17 C +ATOM 771 N PHE A 106 -24.101 88.903 -4.638 1.00 44.77 N +ATOM 772 CA PHE A 106 -24.763 89.458 -3.463 1.00 42.42 C +ATOM 773 C PHE A 106 -24.480 90.919 -3.170 1.00 43.22 C +ATOM 774 O PHE A 106 -24.572 91.342 -2.024 1.00 46.41 O +ATOM 775 CB PHE A 106 -24.437 88.602 -2.249 1.00 40.98 C +ATOM 776 CG PHE A 106 -24.580 87.135 -2.502 1.00 41.80 C +ATOM 777 CD1 PHE A 106 -25.834 86.564 -2.681 1.00 43.91 C +ATOM 778 CD2 PHE A 106 -23.461 86.320 -2.579 1.00 42.52 C +ATOM 779 CE1 PHE A 106 -25.969 85.197 -2.933 1.00 45.04 C +ATOM 780 CE2 PHE A 106 -23.583 84.955 -2.829 1.00 43.43 C +ATOM 781 CZ PHE A 106 -24.838 84.392 -3.006 1.00 44.29 C +ATOM 782 N GLY A 107 -24.149 91.684 -4.203 1.00 43.11 N +ATOM 783 CA GLY A 107 -23.857 93.096 -4.035 1.00 43.69 C +ATOM 784 C GLY A 107 -22.539 93.364 -3.336 1.00 44.64 C +ATOM 785 O GLY A 107 -22.320 94.457 -2.798 1.00 45.54 O +ATOM 786 N LEU A 108 -21.648 92.377 -3.363 1.00 45.28 N +ATOM 787 CA LEU A 108 -20.353 92.502 -2.700 1.00 47.23 C +ATOM 788 C LEU A 108 -19.179 92.507 -3.677 1.00 49.12 C +ATOM 789 O LEU A 108 -18.107 93.020 -3.362 1.00 49.23 O +ATOM 790 CB LEU A 108 -20.175 91.365 -1.684 1.00 44.54 C +ATOM 791 CG LEU A 108 -21.304 91.077 -0.685 1.00 40.61 C +ATOM 792 CD1 LEU A 108 -20.977 89.822 0.091 1.00 36.10 C +ATOM 793 CD2 LEU A 108 -21.522 92.262 0.245 1.00 39.24 C +ATOM 794 N PHE A 109 -19.384 91.956 -4.869 1.00 53.16 N +ATOM 795 CA PHE A 109 -18.313 91.898 -5.858 1.00 55.32 C +ATOM 796 C PHE A 109 -18.644 92.493 -7.229 1.00 58.21 C +ATOM 797 O PHE A 109 -19.774 92.393 -7.715 1.00 57.91 O +ATOM 798 CB PHE A 109 -17.834 90.457 -6.021 1.00 53.63 C +ATOM 799 CG PHE A 109 -17.351 89.840 -4.750 1.00 52.26 C +ATOM 800 CD1 PHE A 109 -16.082 90.127 -4.262 1.00 53.34 C +ATOM 801 CD2 PHE A 109 -18.170 88.983 -4.029 1.00 51.65 C +ATOM 802 CE1 PHE A 109 -15.634 89.568 -3.062 1.00 52.81 C +ATOM 803 CE2 PHE A 109 -17.735 88.419 -2.831 1.00 52.62 C +ATOM 804 CZ PHE A 109 -16.463 88.713 -2.345 1.00 52.59 C +ATOM 805 N OLS A 110 -17.628 93.106 -7.836 1.00 61.49 N +ATOM 806 CA OLS A 110 -17.708 93.738 -9.153 1.00 63.49 C +ATOM 807 C OLS A 110 -17.475 92.667 -10.246 1.00 64.66 C +ATOM 808 O OLS A 110 -17.976 92.801 -11.361 1.00 65.12 O +ATOM 809 CB OLS A 110 -16.634 94.835 -9.242 1.00 64.06 C +ATOM 810 OG OLS A 110 -17.068 96.016 -9.918 1.00 70.05 O +ATOM 811 N SER A 111 -16.724 91.608 -9.915 1.00 66.84 N +ATOM 812 CA SER A 111 -16.414 90.499 -10.849 1.00 68.41 C +ATOM 813 C SER A 111 -16.130 89.178 -10.112 1.00 69.18 C +ATOM 814 O SER A 111 -16.205 89.115 -8.883 1.00 70.32 O +ATOM 815 CB SER A 111 -15.201 90.834 -11.724 1.00 69.11 C +ATOM 816 OG SER A 111 -13.985 90.612 -11.019 1.00 69.29 O +ATOM 817 N SER A 112 -15.741 88.144 -10.856 1.00 69.70 N +ATOM 818 CA SER A 112 -15.468 86.842 -10.250 1.00 72.23 C +ATOM 819 C SER A 112 -14.005 86.553 -9.917 1.00 75.35 C +ATOM 820 O SER A 112 -13.627 85.392 -9.741 1.00 74.70 O +ATOM 821 CB SER A 112 -16.020 85.719 -11.124 1.00 70.61 C +ATOM 822 OG SER A 112 -15.322 85.647 -12.347 1.00 69.06 O +ATOM 823 N ASP A 113 -13.194 87.601 -9.817 1.00 78.74 N +ATOM 824 CA ASP A 113 -11.776 87.457 -9.493 1.00 81.61 C +ATOM 825 C ASP A 113 -11.511 87.392 -7.994 1.00 82.23 C +ATOM 826 O ASP A 113 -12.405 87.642 -7.177 1.00 83.29 O +ATOM 827 CB ASP A 113 -10.980 88.620 -10.071 1.00 86.06 C +ATOM 828 CG ASP A 113 -11.041 88.675 -11.573 1.00 90.47 C +ATOM 829 OD1 ASP A 113 -10.881 87.613 -12.213 1.00 92.19 O +ATOM 830 OD2 ASP A 113 -11.244 89.784 -12.114 1.00 94.01 O +ATOM 831 N SER A 114 -10.263 87.088 -7.649 1.00 81.79 N +ATOM 832 CA SER A 114 -9.829 86.995 -6.261 1.00 82.12 C +ATOM 833 C SER A 114 -8.861 88.144 -5.939 1.00 81.92 C +ATOM 834 O SER A 114 -7.707 87.922 -5.558 1.00 83.59 O +ATOM 835 CB SER A 114 -9.170 85.633 -6.013 1.00 82.56 C +ATOM 836 OG SER A 114 -8.798 85.477 -4.654 1.00 84.61 O +ATOM 837 N LYS A 115 -9.346 89.373 -6.090 1.00 81.69 N +ATOM 838 CA LYS A 115 -8.545 90.573 -5.835 1.00 81.27 C +ATOM 839 C LYS A 115 -8.498 90.956 -4.360 1.00 79.15 C +ATOM 840 O LYS A 115 -9.531 91.228 -3.746 1.00 79.76 O +ATOM 841 CB LYS A 115 -9.082 91.750 -6.659 1.00 83.66 C +ATOM 842 CG LYS A 115 -9.078 91.489 -8.157 1.00 87.67 C +ATOM 843 CD LYS A 115 -9.678 92.631 -8.962 1.00 89.83 C +ATOM 844 CE LYS A 115 -9.641 92.298 -10.455 1.00 91.94 C +ATOM 845 NZ LYS A 115 -10.166 93.387 -11.332 1.00 92.76 N +ATOM 846 N SER A 116 -7.289 91.009 -3.805 1.00 76.48 N +ATOM 847 CA SER A 116 -7.097 91.361 -2.397 1.00 73.91 C +ATOM 848 C SER A 116 -7.606 92.765 -2.081 1.00 70.72 C +ATOM 849 O SER A 116 -7.731 93.146 -0.917 1.00 70.17 O +ATOM 850 CB SER A 116 -5.617 91.254 -2.014 1.00 74.28 C +ATOM 851 OG SER A 116 -4.844 92.246 -2.666 1.00 74.59 O +ATOM 852 N SER A 117 -7.895 93.523 -3.131 1.00 68.61 N +ATOM 853 CA SER A 117 -8.385 94.888 -3.006 1.00 67.19 C +ATOM 854 C SER A 117 -9.839 94.954 -2.557 1.00 66.90 C +ATOM 855 O SER A 117 -10.260 95.947 -1.961 1.00 66.87 O +ATOM 856 CB SER A 117 -8.226 95.630 -4.336 1.00 66.56 C +ATOM 857 OG SER A 117 -8.934 94.986 -5.384 1.00 67.17 O +ATOM 858 N ASN A 118 -10.604 93.902 -2.851 1.00 65.85 N +ATOM 859 CA ASN A 118 -12.018 93.836 -2.475 1.00 63.51 C +ATOM 860 C ASN A 118 -12.185 94.001 -0.974 1.00 62.02 C +ATOM 861 O ASN A 118 -13.149 94.613 -0.510 1.00 61.48 O +ATOM 862 CB ASN A 118 -12.615 92.501 -2.905 1.00 63.67 C +ATOM 863 CG ASN A 118 -12.529 92.285 -4.392 1.00 62.97 C +ATOM 864 OD1 ASN A 118 -12.143 91.212 -4.854 1.00 62.81 O +ATOM 865 ND2 ASN A 118 -12.883 93.310 -5.158 1.00 62.69 N +ATOM 866 N GLN A 119 -11.219 93.458 -0.233 1.00 60.78 N +ATOM 867 CA GLN A 119 -11.186 93.509 1.229 1.00 57.97 C +ATOM 868 C GLN A 119 -12.536 93.140 1.799 1.00 56.26 C +ATOM 869 O GLN A 119 -13.145 93.911 2.549 1.00 57.64 O +ATOM 870 CB GLN A 119 -10.768 94.893 1.715 1.00 55.13 C +ATOM 871 CG GLN A 119 -9.414 95.298 1.242 1.00 51.95 C +ATOM 872 CD GLN A 119 -8.993 96.577 1.858 1.00 51.88 C +ATOM 873 OE1 GLN A 119 -8.098 96.601 2.691 1.00 54.32 O +ATOM 874 NE2 GLN A 119 -9.663 97.658 1.489 1.00 51.20 N +ATOM 875 N ILE A 120 -12.999 91.953 1.422 1.00 52.57 N +ATOM 876 CA ILE A 120 -14.280 91.468 1.869 1.00 49.09 C +ATOM 877 C ILE A 120 -14.223 90.038 2.319 1.00 48.71 C +ATOM 878 O ILE A 120 -13.596 89.198 1.678 1.00 50.00 O +ATOM 879 CB ILE A 120 -15.343 91.611 0.759 1.00 48.33 C +ATOM 880 CG1 ILE A 120 -15.817 93.064 0.704 1.00 50.31 C +ATOM 881 CG2 ILE A 120 -16.517 90.671 0.991 1.00 44.84 C +ATOM 882 CD1 ILE A 120 -16.845 93.347 -0.352 1.00 53.44 C +ATOM 883 N ILE A 121 -14.830 89.796 3.475 1.00 47.33 N +ATOM 884 CA ILE A 121 -14.948 88.460 4.041 1.00 45.66 C +ATOM 885 C ILE A 121 -16.447 88.320 4.262 1.00 41.49 C +ATOM 886 O ILE A 121 -17.079 89.199 4.866 1.00 42.13 O +ATOM 887 CB ILE A 121 -14.183 88.321 5.377 1.00 48.19 C +ATOM 888 CG1 ILE A 121 -12.677 88.366 5.116 1.00 50.29 C +ATOM 889 CG2 ILE A 121 -14.543 87.013 6.067 1.00 45.68 C +ATOM 890 CD1 ILE A 121 -11.842 88.309 6.375 1.00 53.47 C +ATOM 891 N ALA A 122 -17.025 87.253 3.729 1.00 36.42 N +ATOM 892 CA ALA A 122 -18.451 87.060 3.875 1.00 34.56 C +ATOM 893 C ALA A 122 -18.862 85.615 3.966 1.00 33.52 C +ATOM 894 O ALA A 122 -18.159 84.722 3.512 1.00 35.00 O +ATOM 895 CB ALA A 122 -19.174 87.717 2.733 1.00 34.83 C +ATOM 896 N VAL A 123 -20.011 85.398 4.589 1.00 34.95 N +ATOM 897 CA VAL A 123 -20.578 84.064 4.727 1.00 34.63 C +ATOM 898 C VAL A 123 -21.833 84.082 3.851 1.00 35.77 C +ATOM 899 O VAL A 123 -22.789 84.835 4.114 1.00 35.34 O +ATOM 900 CB VAL A 123 -20.949 83.752 6.197 1.00 32.03 C +ATOM 901 CG1 VAL A 123 -21.471 82.336 6.320 1.00 27.53 C +ATOM 902 CG2 VAL A 123 -19.736 83.940 7.083 1.00 28.00 C +ATOM 903 N GLU A 124 -21.793 83.301 2.776 1.00 35.02 N +ATOM 904 CA GLU A 124 -22.904 83.240 1.846 1.00 34.79 C +ATOM 905 C GLU A 124 -23.817 82.052 2.058 1.00 35.83 C +ATOM 906 O GLU A 124 -23.393 80.967 2.463 1.00 34.53 O +ATOM 907 CB GLU A 124 -22.402 83.241 0.399 1.00 35.56 C +ATOM 908 CG GLU A 124 -21.536 82.039 0.028 1.00 38.50 C +ATOM 909 CD GLU A 124 -21.239 81.949 -1.460 1.00 42.57 C +ATOM 910 OE1 GLU A 124 -21.011 82.998 -2.108 1.00 42.76 O +ATOM 911 OE2 GLU A 124 -21.237 80.815 -1.988 1.00 45.88 O +ATOM 912 N PHE A 125 -25.091 82.297 1.779 1.00 38.94 N +ATOM 913 CA PHE A 125 -26.155 81.305 1.856 1.00 38.59 C +ATOM 914 C PHE A 125 -26.741 81.299 0.454 1.00 36.98 C +ATOM 915 O PHE A 125 -27.782 81.893 0.196 1.00 33.19 O +ATOM 916 CB PHE A 125 -27.185 81.727 2.887 1.00 38.15 C +ATOM 917 CG PHE A 125 -26.630 81.798 4.270 1.00 42.38 C +ATOM 918 CD1 PHE A 125 -26.575 80.656 5.070 1.00 42.31 C +ATOM 919 CD2 PHE A 125 -26.124 82.996 4.767 1.00 42.55 C +ATOM 920 CE1 PHE A 125 -26.023 80.707 6.350 1.00 41.57 C +ATOM 921 CE2 PHE A 125 -25.567 83.055 6.050 1.00 42.05 C +ATOM 922 CZ PHE A 125 -25.516 81.909 6.840 1.00 40.93 C +ATOM 923 N ASP A 126 -25.970 80.694 -0.443 1.00 38.14 N +ATOM 924 CA ASP A 126 -26.248 80.565 -1.869 1.00 41.59 C +ATOM 925 C ASP A 126 -27.397 79.608 -2.176 1.00 43.10 C +ATOM 926 O ASP A 126 -27.290 78.425 -1.874 1.00 43.56 O +ATOM 927 CB ASP A 126 -24.978 80.033 -2.541 1.00 41.24 C +ATOM 928 CG ASP A 126 -24.599 80.791 -3.787 1.00 40.67 C +ATOM 929 OD1 ASP A 126 -25.511 81.145 -4.563 1.00 45.34 O +ATOM 930 OD2 ASP A 126 -23.383 81.019 -3.995 1.00 39.12 O +ATOM 931 N THR A 127 -28.473 80.105 -2.794 1.00 44.80 N +ATOM 932 CA THR A 127 -29.623 79.259 -3.159 1.00 46.53 C +ATOM 933 C THR A 127 -29.557 78.866 -4.636 1.00 48.67 C +ATOM 934 O THR A 127 -30.181 77.887 -5.065 1.00 49.00 O +ATOM 935 CB THR A 127 -30.968 79.963 -2.935 1.00 44.88 C +ATOM 936 OG1 THR A 127 -30.919 81.269 -3.515 1.00 47.50 O +ATOM 937 CG2 THR A 127 -31.285 80.071 -1.475 1.00 43.07 C +ATOM 938 N TYR A 128 -28.827 79.661 -5.412 1.00 50.53 N +ATOM 939 CA TYR A 128 -28.663 79.408 -6.834 1.00 52.54 C +ATOM 940 C TYR A 128 -27.230 78.993 -7.151 1.00 53.69 C +ATOM 941 O TYR A 128 -26.278 79.721 -6.861 1.00 52.70 O +ATOM 942 CB TYR A 128 -29.033 80.641 -7.644 1.00 54.96 C +ATOM 943 CG TYR A 128 -28.759 80.458 -9.104 1.00 56.99 C +ATOM 944 CD1 TYR A 128 -29.601 79.686 -9.895 1.00 59.07 C +ATOM 945 CD2 TYR A 128 -27.621 81.004 -9.684 1.00 58.87 C +ATOM 946 CE1 TYR A 128 -29.312 79.453 -11.235 1.00 62.26 C +ATOM 947 CE2 TYR A 128 -27.318 80.781 -11.019 1.00 61.36 C +ATOM 948 CZ TYR A 128 -28.164 80.003 -11.793 1.00 62.16 C +ATOM 949 OH TYR A 128 -27.856 79.754 -13.117 1.00 64.94 O +ATOM 950 N PHE A 129 -27.099 77.866 -7.844 1.00 54.89 N +ATOM 951 CA PHE A 129 -25.795 77.309 -8.178 1.00 55.87 C +ATOM 952 C PHE A 129 -25.633 76.891 -9.633 1.00 58.04 C +ATOM 953 O PHE A 129 -24.654 76.216 -9.974 1.00 59.80 O +ATOM 954 CB PHE A 129 -25.538 76.097 -7.291 1.00 54.79 C +ATOM 955 CG PHE A 129 -26.609 75.047 -7.387 1.00 55.06 C +ATOM 956 CD1 PHE A 129 -27.862 75.254 -6.813 1.00 56.49 C +ATOM 957 CD2 PHE A 129 -26.366 73.850 -8.043 1.00 54.79 C +ATOM 958 CE1 PHE A 129 -28.858 74.280 -6.892 1.00 55.66 C +ATOM 959 CE2 PHE A 129 -27.351 72.869 -8.128 1.00 53.79 C +ATOM 960 CZ PHE A 129 -28.598 73.084 -7.551 1.00 54.36 C +ATOM 961 N GLY A 130 -26.591 77.272 -10.478 1.00 59.43 N +ATOM 962 CA GLY A 130 -26.539 76.930 -11.896 1.00 59.90 C +ATOM 963 C GLY A 130 -25.276 77.419 -12.587 1.00 60.69 C +ATOM 964 O GLY A 130 -24.915 78.594 -12.489 1.00 58.83 O +ATOM 965 N LYS A 131 -24.616 76.516 -13.309 1.00 62.66 N +ATOM 966 CA LYS A 131 -23.376 76.836 -14.001 1.00 62.42 C +ATOM 967 C LYS A 131 -23.470 77.765 -15.211 1.00 61.63 C +ATOM 968 O LYS A 131 -22.460 78.309 -15.646 1.00 60.56 O +ATOM 969 CB LYS A 131 -22.623 75.556 -14.329 1.00 63.25 C +ATOM 970 CG LYS A 131 -21.908 74.988 -13.118 1.00 68.60 C +ATOM 971 CD LYS A 131 -21.067 73.783 -13.494 1.00 75.39 C +ATOM 972 CE LYS A 131 -20.046 73.461 -12.415 1.00 78.11 C +ATOM 973 NZ LYS A 131 -19.078 74.583 -12.226 1.00 80.93 N +ATOM 974 N ALA A 132 -24.679 77.981 -15.727 1.00 62.26 N +ATOM 975 CA ALA A 132 -24.875 78.874 -16.865 1.00 61.05 C +ATOM 976 C ALA A 132 -24.477 80.304 -16.469 1.00 61.37 C +ATOM 977 O ALA A 132 -23.750 80.972 -17.201 1.00 60.75 O +ATOM 978 CB ALA A 132 -26.332 78.824 -17.342 1.00 56.97 C +ATOM 979 N TYR A 133 -24.886 80.736 -15.275 1.00 63.35 N +ATOM 980 CA TYR A 133 -24.578 82.087 -14.791 1.00 65.70 C +ATOM 981 C TYR A 133 -23.667 82.155 -13.553 1.00 64.25 C +ATOM 982 O TYR A 133 -23.085 83.207 -13.271 1.00 63.96 O +ATOM 983 CB TYR A 133 -25.867 82.870 -14.524 1.00 70.12 C +ATOM 984 CG TYR A 133 -26.859 82.826 -15.670 1.00 77.81 C +ATOM 985 CD1 TYR A 133 -26.773 83.725 -16.739 1.00 80.70 C +ATOM 986 CD2 TYR A 133 -27.886 81.878 -15.690 1.00 81.07 C +ATOM 987 CE1 TYR A 133 -27.697 83.679 -17.812 1.00 83.29 C +ATOM 988 CE2 TYR A 133 -28.808 81.821 -16.751 1.00 85.01 C +ATOM 989 CZ TYR A 133 -28.708 82.725 -17.809 1.00 84.58 C +ATOM 990 OH TYR A 133 -29.615 82.672 -18.848 1.00 84.31 O +ATOM 991 N ASN A 134 -23.562 81.052 -12.810 1.00 61.85 N +ATOM 992 CA ASN A 134 -22.710 80.980 -11.612 1.00 60.02 C +ATOM 993 C ASN A 134 -21.779 79.781 -11.765 1.00 58.40 C +ATOM 994 O ASN A 134 -21.960 78.758 -11.104 1.00 58.55 O +ATOM 995 CB ASN A 134 -23.551 80.766 -10.343 1.00 61.91 C +ATOM 996 CG ASN A 134 -24.191 82.043 -9.810 1.00 61.73 C +ATOM 997 OD1 ASN A 134 -24.622 82.085 -8.656 1.00 63.80 O +ATOM 998 ND2 ASN A 134 -24.269 83.076 -10.641 1.00 64.04 N +ATOM 999 N PRO A 135 -20.758 79.894 -12.625 1.00 57.83 N +ATOM 1000 CA PRO A 135 -19.834 78.780 -12.878 1.00 57.38 C +ATOM 1001 C PRO A 135 -18.936 78.355 -11.704 1.00 57.17 C +ATOM 1002 O PRO A 135 -18.485 77.206 -11.647 1.00 55.93 O +ATOM 1003 CB PRO A 135 -19.026 79.290 -14.069 1.00 56.37 C +ATOM 1004 CG PRO A 135 -18.975 80.763 -13.831 1.00 56.07 C +ATOM 1005 CD PRO A 135 -20.388 81.076 -13.421 1.00 56.45 C +ATOM 1006 N TRP A 136 -18.710 79.273 -10.765 1.00 56.45 N +ATOM 1007 CA TRP A 136 -17.865 79.031 -9.595 1.00 54.72 C +ATOM 1008 C TRP A 136 -18.489 78.135 -8.530 1.00 55.88 C +ATOM 1009 O TRP A 136 -17.782 77.400 -7.846 1.00 56.82 O +ATOM 1010 CB TRP A 136 -17.490 80.365 -8.963 1.00 54.31 C +ATOM 1011 CG TRP A 136 -18.685 81.221 -8.692 1.00 55.42 C +ATOM 1012 CD1 TRP A 136 -19.560 81.092 -7.659 1.00 56.19 C +ATOM 1013 CD2 TRP A 136 -19.162 82.311 -9.489 1.00 56.92 C +ATOM 1014 NE1 TRP A 136 -20.560 82.025 -7.760 1.00 58.81 N +ATOM 1015 CE2 TRP A 136 -20.341 82.792 -8.872 1.00 57.77 C +ATOM 1016 CE3 TRP A 136 -18.712 82.933 -10.660 1.00 57.87 C +ATOM 1017 CZ2 TRP A 136 -21.078 83.870 -9.393 1.00 57.91 C +ATOM 1018 CZ3 TRP A 136 -19.445 84.005 -11.177 1.00 57.47 C +ATOM 1019 CH2 TRP A 136 -20.617 84.460 -10.539 1.00 57.50 C +ATOM 1020 N ASP A 137 -19.810 78.225 -8.377 1.00 56.90 N +ATOM 1021 CA ASP A 137 -20.554 77.450 -7.383 1.00 56.89 C +ATOM 1022 C ASP A 137 -20.537 75.943 -7.623 1.00 56.11 C +ATOM 1023 O ASP A 137 -20.416 75.482 -8.758 1.00 55.69 O +ATOM 1024 CB ASP A 137 -22.020 77.927 -7.312 1.00 57.58 C +ATOM 1025 CG ASP A 137 -22.192 79.255 -6.561 1.00 60.10 C +ATOM 1026 OD1 ASP A 137 -21.405 79.558 -5.633 1.00 63.70 O +ATOM 1027 OD2 ASP A 137 -23.149 79.990 -6.884 1.00 60.18 O +ATOM 1028 N PRO A 138 -20.628 75.155 -6.538 1.00 56.31 N +ATOM 1029 CA PRO A 138 -20.682 73.692 -6.596 1.00 57.28 C +ATOM 1030 C PRO A 138 -22.062 73.217 -7.050 1.00 57.63 C +ATOM 1031 O PRO A 138 -22.957 74.028 -7.288 1.00 56.76 O +ATOM 1032 CB PRO A 138 -20.397 73.288 -5.151 1.00 56.64 C +ATOM 1033 CG PRO A 138 -20.991 74.404 -4.376 1.00 56.81 C +ATOM 1034 CD PRO A 138 -20.506 75.609 -5.143 1.00 56.74 C +ATOM 1035 N ASP A 139 -22.238 71.902 -7.121 1.00 59.42 N +ATOM 1036 CA ASP A 139 -23.496 71.314 -7.574 1.00 61.64 C +ATOM 1037 C ASP A 139 -24.643 71.220 -6.579 1.00 60.58 C +ATOM 1038 O ASP A 139 -25.415 70.256 -6.613 1.00 61.86 O +ATOM 1039 CB ASP A 139 -23.243 69.934 -8.177 1.00 66.47 C +ATOM 1040 CG ASP A 139 -22.548 70.008 -9.517 1.00 72.39 C +ATOM 1041 OD1 ASP A 139 -22.993 70.809 -10.376 1.00 74.70 O +ATOM 1042 OD2 ASP A 139 -21.555 69.267 -9.707 1.00 75.90 O +ATOM 1043 N PHE A 140 -24.790 72.227 -5.726 1.00 58.32 N +ATOM 1044 CA PHE A 140 -25.871 72.227 -4.744 1.00 56.42 C +ATOM 1045 C PHE A 140 -26.007 73.536 -3.977 1.00 55.42 C +ATOM 1046 O PHE A 140 -25.119 74.395 -4.032 1.00 54.11 O +ATOM 1047 CB PHE A 140 -25.700 71.070 -3.751 1.00 54.97 C +ATOM 1048 CG PHE A 140 -24.302 70.913 -3.237 1.00 53.57 C +ATOM 1049 CD1 PHE A 140 -23.612 71.991 -2.691 1.00 54.34 C +ATOM 1050 CD2 PHE A 140 -23.666 69.688 -3.314 1.00 53.18 C +ATOM 1051 CE1 PHE A 140 -22.305 71.848 -2.231 1.00 53.42 C +ATOM 1052 CE2 PHE A 140 -22.365 69.535 -2.858 1.00 53.32 C +ATOM 1053 CZ PHE A 140 -21.682 70.619 -2.315 1.00 52.13 C +ATOM 1054 N LYS A 141 -27.144 73.699 -3.298 1.00 53.70 N +ATOM 1055 CA LYS A 141 -27.365 74.884 -2.481 1.00 51.50 C +ATOM 1056 C LYS A 141 -26.313 74.759 -1.386 1.00 50.22 C +ATOM 1057 O LYS A 141 -26.117 73.680 -0.820 1.00 49.18 O +ATOM 1058 CB LYS A 141 -28.788 74.905 -1.918 1.00 50.99 C +ATOM 1059 CG LYS A 141 -29.842 75.266 -2.969 1.00 50.00 C +ATOM 1060 CD LYS A 141 -31.253 75.196 -2.423 1.00 47.71 C +ATOM 1061 CE LYS A 141 -32.281 75.294 -3.549 1.00 47.52 C +ATOM 1062 NZ LYS A 141 -32.463 76.676 -4.082 1.00 47.53 N +ATOM 1063 N HIS A 142 -25.612 75.852 -1.112 1.00 48.44 N +ATOM 1064 CA HIS A 142 -24.527 75.803 -0.146 1.00 46.28 C +ATOM 1065 C HIS A 142 -24.366 76.994 0.797 1.00 45.52 C +ATOM 1066 O HIS A 142 -24.993 78.045 0.640 1.00 45.40 O +ATOM 1067 CB HIS A 142 -23.215 75.631 -0.932 1.00 44.30 C +ATOM 1068 CG HIS A 142 -22.998 76.686 -1.984 1.00 42.32 C +ATOM 1069 ND1 HIS A 142 -23.619 76.646 -3.214 1.00 42.11 N +ATOM 1070 CD2 HIS A 142 -22.236 77.806 -1.984 1.00 43.51 C +ATOM 1071 CE1 HIS A 142 -23.248 77.697 -3.927 1.00 41.67 C +ATOM 1072 NE2 HIS A 142 -22.409 78.418 -3.206 1.00 39.95 N +ATOM 1073 N ILE A 143 -23.537 76.772 1.812 1.00 44.43 N +ATOM 1074 CA ILE A 143 -23.145 77.796 2.770 1.00 41.71 C +ATOM 1075 C ILE A 143 -21.675 77.928 2.397 1.00 41.25 C +ATOM 1076 O ILE A 143 -20.979 76.912 2.236 1.00 39.73 O +ATOM 1077 CB ILE A 143 -23.191 77.302 4.226 1.00 40.27 C +ATOM 1078 CG1 ILE A 143 -24.627 77.084 4.679 1.00 41.43 C +ATOM 1079 CG2 ILE A 143 -22.527 78.311 5.136 1.00 38.20 C +ATOM 1080 CD1 ILE A 143 -24.732 76.628 6.114 1.00 39.62 C +ATOM 1081 N GLY A 144 -21.201 79.151 2.219 1.00 40.23 N +ATOM 1082 CA GLY A 144 -19.809 79.308 1.861 1.00 38.65 C +ATOM 1083 C GLY A 144 -19.105 80.455 2.539 1.00 39.64 C +ATOM 1084 O GLY A 144 -19.716 81.464 2.908 1.00 39.76 O +ATOM 1085 N ILE A 145 -17.812 80.262 2.763 1.00 40.25 N +ATOM 1086 CA ILE A 145 -16.970 81.293 3.360 1.00 40.88 C +ATOM 1087 C ILE A 145 -16.291 81.958 2.161 1.00 39.11 C +ATOM 1088 O ILE A 145 -15.604 81.301 1.376 1.00 39.27 O +ATOM 1089 CB ILE A 145 -15.880 80.689 4.275 1.00 42.55 C +ATOM 1090 CG1 ILE A 145 -16.485 79.663 5.245 1.00 42.84 C +ATOM 1091 CG2 ILE A 145 -15.150 81.798 5.024 1.00 39.52 C +ATOM 1092 CD1 ILE A 145 -17.303 80.246 6.355 1.00 43.66 C +ATOM 1093 N ASP A 146 -16.530 83.248 1.991 1.00 37.58 N +ATOM 1094 CA ASP A 146 -15.959 83.972 0.869 1.00 38.96 C +ATOM 1095 C ASP A 146 -14.900 84.931 1.333 1.00 40.17 C +ATOM 1096 O ASP A 146 -15.136 85.741 2.229 1.00 41.40 O +ATOM 1097 CB ASP A 146 -17.043 84.747 0.120 1.00 36.30 C +ATOM 1098 CG ASP A 146 -18.122 83.849 -0.438 1.00 36.14 C +ATOM 1099 OD1 ASP A 146 -17.898 82.628 -0.574 1.00 34.60 O +ATOM 1100 OD2 ASP A 146 -19.206 84.375 -0.744 1.00 36.08 O +ATOM 1101 N VAL A 147 -13.734 84.853 0.705 1.00 42.33 N +ATOM 1102 CA VAL A 147 -12.630 85.731 1.064 1.00 42.28 C +ATOM 1103 C VAL A 147 -12.084 86.429 -0.164 1.00 43.17 C +ATOM 1104 O VAL A 147 -11.384 85.812 -0.972 1.00 45.42 O +ATOM 1105 CB VAL A 147 -11.479 84.956 1.715 1.00 41.41 C +ATOM 1106 CG1 VAL A 147 -10.444 85.935 2.220 1.00 42.03 C +ATOM 1107 CG2 VAL A 147 -11.989 84.077 2.853 1.00 42.40 C +ATOM 1108 N ASN A 148 -12.413 87.712 -0.298 1.00 43.87 N +ATOM 1109 CA ASN A 148 -11.973 88.532 -1.423 1.00 44.44 C +ATOM 1110 C ASN A 148 -12.467 88.068 -2.788 1.00 46.48 C +ATOM 1111 O ASN A 148 -12.133 88.679 -3.803 1.00 47.27 O +ATOM 1112 CB ASN A 148 -10.452 88.640 -1.436 1.00 44.46 C +ATOM 1113 CG ASN A 148 -9.945 89.696 -0.492 1.00 45.87 C +ATOM 1114 OD1 ASN A 148 -8.825 89.612 0.020 1.00 46.96 O +ATOM 1115 ND2 ASN A 148 -10.767 90.710 -0.262 1.00 46.63 N +ATOM 1116 N SER A 149 -13.288 87.021 -2.812 1.00 47.02 N +ATOM 1117 CA SER A 149 -13.812 86.478 -4.061 1.00 48.02 C +ATOM 1118 C SER A 149 -15.082 85.693 -3.827 1.00 50.32 C +ATOM 1119 O SER A 149 -15.194 84.964 -2.832 1.00 51.27 O +ATOM 1120 CB SER A 149 -12.787 85.550 -4.703 1.00 48.33 C +ATOM 1121 OG SER A 149 -13.358 84.825 -5.779 1.00 47.74 O +ATOM 1122 N ILE A 150 -16.002 85.793 -4.788 1.00 51.53 N +ATOM 1123 CA ILE A 150 -17.287 85.099 -4.732 1.00 51.44 C +ATOM 1124 C ILE A 150 -17.122 83.567 -4.847 1.00 51.97 C +ATOM 1125 O ILE A 150 -18.074 82.800 -4.621 1.00 52.04 O +ATOM 1126 CB ILE A 150 -18.238 85.641 -5.815 1.00 51.00 C +ATOM 1127 CG1 ILE A 150 -19.664 85.130 -5.581 1.00 51.87 C +ATOM 1128 CG2 ILE A 150 -17.731 85.266 -7.193 1.00 52.30 C +ATOM 1129 CD1 ILE A 150 -20.328 85.690 -4.343 1.00 50.23 C +ATOM 1130 N LYS A 151 -15.919 83.133 -5.230 1.00 51.56 N +ATOM 1131 CA LYS A 151 -15.610 81.713 -5.320 1.00 51.09 C +ATOM 1132 C LYS A 151 -15.159 81.331 -3.907 1.00 50.21 C +ATOM 1133 O LYS A 151 -14.015 81.583 -3.505 1.00 49.63 O +ATOM 1134 CB LYS A 151 -14.501 81.453 -6.347 1.00 53.15 C +ATOM 1135 CG LYS A 151 -14.213 79.971 -6.587 1.00 56.28 C +ATOM 1136 CD LYS A 151 -13.303 79.736 -7.793 1.00 59.41 C +ATOM 1137 CE LYS A 151 -12.925 78.257 -7.930 1.00 62.09 C +ATOM 1138 NZ LYS A 151 -14.117 77.349 -7.950 1.00 63.94 N +ATOM 1139 N SER A 152 -16.103 80.795 -3.135 1.00 48.99 N +ATOM 1140 CA SER A 152 -15.866 80.401 -1.748 1.00 47.81 C +ATOM 1141 C SER A 152 -14.597 79.583 -1.605 1.00 47.24 C +ATOM 1142 O SER A 152 -14.235 78.837 -2.508 1.00 47.48 O +ATOM 1143 CB SER A 152 -17.050 79.590 -1.219 1.00 46.05 C +ATOM 1144 OG SER A 152 -18.287 80.142 -1.636 1.00 44.07 O +ATOM 1145 N ILE A 153 -13.912 79.746 -0.480 1.00 46.44 N +ATOM 1146 CA ILE A 153 -12.683 79.003 -0.230 1.00 45.57 C +ATOM 1147 C ILE A 153 -13.023 77.661 0.396 1.00 45.26 C +ATOM 1148 O ILE A 153 -12.173 76.770 0.488 1.00 47.20 O +ATOM 1149 CB ILE A 153 -11.737 79.765 0.703 1.00 42.98 C +ATOM 1150 CG1 ILE A 153 -12.331 79.826 2.108 1.00 42.71 C +ATOM 1151 CG2 ILE A 153 -11.512 81.165 0.173 1.00 44.21 C +ATOM 1152 CD1 ILE A 153 -11.421 80.397 3.125 1.00 39.71 C +ATOM 1153 N LYS A 154 -14.260 77.549 0.871 1.00 44.99 N +ATOM 1154 CA LYS A 154 -14.759 76.319 1.480 1.00 46.52 C +ATOM 1155 C LYS A 154 -16.271 76.412 1.532 1.00 47.35 C +ATOM 1156 O LYS A 154 -16.824 77.469 1.854 1.00 49.52 O +ATOM 1157 CB LYS A 154 -14.198 76.118 2.890 1.00 44.84 C +ATOM 1158 CG LYS A 154 -14.408 74.696 3.433 1.00 46.93 C +ATOM 1159 CD LYS A 154 -13.603 74.441 4.719 1.00 47.73 C +ATOM 1160 CE LYS A 154 -13.836 73.040 5.270 1.00 46.20 C +ATOM 1161 NZ LYS A 154 -13.156 72.846 6.576 1.00 45.33 N +ATOM 1162 N THR A 155 -16.935 75.329 1.146 1.00 47.01 N +ATOM 1163 CA THR A 155 -18.393 75.280 1.146 1.00 47.06 C +ATOM 1164 C THR A 155 -18.865 73.992 1.792 1.00 47.71 C +ATOM 1165 O THR A 155 -18.074 73.098 2.084 1.00 48.80 O +ATOM 1166 CB THR A 155 -18.978 75.330 -0.291 1.00 46.83 C +ATOM 1167 OG1 THR A 155 -18.365 74.321 -1.100 1.00 44.29 O +ATOM 1168 CG2 THR A 155 -18.754 76.687 -0.925 1.00 47.13 C +ATOM 1169 N VAL A 156 -20.163 73.921 2.042 1.00 48.10 N +ATOM 1170 CA VAL A 156 -20.777 72.736 2.621 1.00 48.31 C +ATOM 1171 C VAL A 156 -22.208 72.764 2.121 1.00 49.28 C +ATOM 1172 O VAL A 156 -22.779 73.844 1.902 1.00 48.34 O +ATOM 1173 CB VAL A 156 -20.729 72.729 4.187 1.00 47.20 C +ATOM 1174 CG1 VAL A 156 -21.480 73.922 4.762 1.00 48.50 C +ATOM 1175 CG2 VAL A 156 -21.319 71.435 4.734 1.00 47.31 C +ATOM 1176 N LYS A 157 -22.759 71.581 1.866 1.00 50.33 N +ATOM 1177 CA LYS A 157 -24.126 71.486 1.383 1.00 50.90 C +ATOM 1178 C LYS A 157 -25.102 72.068 2.398 1.00 49.84 C +ATOM 1179 O LYS A 157 -25.044 71.749 3.592 1.00 48.51 O +ATOM 1180 CB LYS A 157 -24.503 70.043 1.087 1.00 52.37 C +ATOM 1181 CG LYS A 157 -25.884 69.913 0.490 1.00 57.17 C +ATOM 1182 CD LYS A 157 -26.302 68.463 0.363 1.00 61.75 C +ATOM 1183 CE LYS A 157 -27.711 68.363 -0.192 1.00 64.28 C +ATOM 1184 NZ LYS A 157 -28.194 66.960 -0.206 1.00 65.56 N +ATOM 1185 N TRP A 158 -25.965 72.950 1.908 1.00 47.34 N +ATOM 1186 CA TRP A 158 -26.974 73.600 2.724 1.00 45.62 C +ATOM 1187 C TRP A 158 -28.320 72.889 2.539 1.00 47.25 C +ATOM 1188 O TRP A 158 -28.883 72.884 1.437 1.00 48.37 O +ATOM 1189 CB TRP A 158 -27.087 75.077 2.324 1.00 42.64 C +ATOM 1190 CG TRP A 158 -28.136 75.838 3.075 1.00 39.27 C +ATOM 1191 CD1 TRP A 158 -28.746 75.470 4.243 1.00 40.00 C +ATOM 1192 CD2 TRP A 158 -28.699 77.099 2.716 1.00 37.70 C +ATOM 1193 NE1 TRP A 158 -29.648 76.421 4.631 1.00 37.16 N +ATOM 1194 CE2 TRP A 158 -29.638 77.437 3.711 1.00 38.70 C +ATOM 1195 CE3 TRP A 158 -28.499 77.978 1.652 1.00 39.04 C +ATOM 1196 CZ2 TRP A 158 -30.382 78.626 3.675 1.00 39.70 C +ATOM 1197 CZ3 TRP A 158 -29.238 79.161 1.613 1.00 40.41 C +ATOM 1198 CH2 TRP A 158 -30.166 79.472 2.621 1.00 39.09 C +ATOM 1199 N ASP A 159 -28.824 72.278 3.613 1.00 46.36 N +ATOM 1200 CA ASP A 159 -30.104 71.579 3.566 1.00 45.16 C +ATOM 1201 C ASP A 159 -31.238 72.569 3.792 1.00 44.96 C +ATOM 1202 O ASP A 159 -31.992 72.453 4.755 1.00 45.14 O +ATOM 1203 CB ASP A 159 -30.160 70.459 4.606 1.00 46.60 C +ATOM 1204 CG ASP A 159 -29.215 69.320 4.293 1.00 47.56 C +ATOM 1205 OD1 ASP A 159 -29.322 68.750 3.188 1.00 49.54 O +ATOM 1206 OD2 ASP A 159 -28.369 68.993 5.150 1.00 46.72 O +ATOM 1207 N TRP A 160 -31.358 73.526 2.874 1.00 44.39 N +ATOM 1208 CA TRP A 160 -32.380 74.567 2.912 1.00 43.14 C +ATOM 1209 C TRP A 160 -33.798 74.052 3.053 1.00 43.61 C +ATOM 1210 O TRP A 160 -34.201 73.114 2.366 1.00 44.63 O +ATOM 1211 CB TRP A 160 -32.296 75.408 1.642 1.00 45.66 C +ATOM 1212 CG TRP A 160 -33.428 76.382 1.455 1.00 48.64 C +ATOM 1213 CD1 TRP A 160 -33.739 77.444 2.246 1.00 50.02 C +ATOM 1214 CD2 TRP A 160 -34.357 76.414 0.361 1.00 51.02 C +ATOM 1215 NE1 TRP A 160 -34.793 78.148 1.714 1.00 50.74 N +ATOM 1216 CE2 TRP A 160 -35.190 77.533 0.558 1.00 51.74 C +ATOM 1217 CE3 TRP A 160 -34.559 75.605 -0.760 1.00 53.21 C +ATOM 1218 CZ2 TRP A 160 -36.210 77.870 -0.337 1.00 54.78 C +ATOM 1219 CZ3 TRP A 160 -35.574 75.940 -1.652 1.00 54.71 C +ATOM 1220 CH2 TRP A 160 -36.386 77.061 -1.431 1.00 55.91 C +ATOM 1221 N ARG A 161 -34.553 74.685 3.944 1.00 43.22 N +ATOM 1222 CA ARG A 161 -35.951 74.343 4.163 1.00 43.33 C +ATOM 1223 C ARG A 161 -36.754 75.571 3.741 1.00 42.75 C +ATOM 1224 O ARG A 161 -36.667 76.629 4.371 1.00 42.17 O +ATOM 1225 CB ARG A 161 -36.214 74.006 5.632 1.00 44.22 C +ATOM 1226 CG ARG A 161 -35.501 72.769 6.145 1.00 47.53 C +ATOM 1227 CD ARG A 161 -35.889 71.529 5.358 1.00 53.52 C +ATOM 1228 NE ARG A 161 -35.341 70.301 5.938 1.00 59.48 N +ATOM 1229 CZ ARG A 161 -34.600 69.407 5.279 1.00 62.38 C +ATOM 1230 NH1 ARG A 161 -34.300 69.591 4.000 1.00 63.72 N +ATOM 1231 NH2 ARG A 161 -34.162 68.315 5.898 1.00 64.28 N +ATOM 1232 N ASN A 162 -37.498 75.439 2.646 1.00 43.00 N +ATOM 1233 CA ASN A 162 -38.295 76.543 2.124 1.00 43.50 C +ATOM 1234 C ASN A 162 -39.261 77.112 3.153 1.00 43.91 C +ATOM 1235 O ASN A 162 -40.049 76.382 3.765 1.00 43.58 O +ATOM 1236 CB ASN A 162 -39.052 76.119 0.856 1.00 45.34 C +ATOM 1237 CG ASN A 162 -39.863 77.259 0.240 1.00 47.10 C +ATOM 1238 OD1 ASN A 162 -40.921 77.032 -0.343 1.00 52.58 O +ATOM 1239 ND2 ASN A 162 -39.375 78.484 0.378 1.00 45.35 N +ATOM 1240 N GLY A 163 -39.160 78.420 3.371 1.00 43.70 N +ATOM 1241 CA GLY A 163 -40.039 79.094 4.310 1.00 43.12 C +ATOM 1242 C GLY A 163 -39.750 78.893 5.783 1.00 41.71 C +ATOM 1243 O GLY A 163 -40.322 79.573 6.624 1.00 40.72 O +ATOM 1244 N GLU A 164 -38.881 77.952 6.108 1.00 42.73 N +ATOM 1245 CA GLU A 164 -38.547 77.719 7.497 1.00 42.48 C +ATOM 1246 C GLU A 164 -37.491 78.681 8.009 1.00 41.81 C +ATOM 1247 O GLU A 164 -36.636 79.160 7.248 1.00 43.92 O +ATOM 1248 CB GLU A 164 -38.108 76.275 7.720 1.00 45.90 C +ATOM 1249 CG GLU A 164 -39.247 75.274 7.650 1.00 49.31 C +ATOM 1250 CD GLU A 164 -40.424 75.659 8.528 1.00 54.26 C +ATOM 1251 OE1 GLU A 164 -40.229 76.320 9.586 1.00 58.26 O +ATOM 1252 OE2 GLU A 164 -41.555 75.293 8.148 1.00 56.07 O +ATOM 1253 N VAL A 165 -37.585 78.972 9.304 1.00 39.11 N +ATOM 1254 CA VAL A 165 -36.676 79.874 9.986 1.00 37.38 C +ATOM 1255 C VAL A 165 -35.393 79.167 10.381 1.00 39.04 C +ATOM 1256 O VAL A 165 -35.428 78.084 10.977 1.00 40.42 O +ATOM 1257 CB VAL A 165 -37.310 80.409 11.265 1.00 35.75 C +ATOM 1258 CG1 VAL A 165 -36.360 81.349 11.974 1.00 34.09 C +ATOM 1259 CG2 VAL A 165 -38.615 81.097 10.944 1.00 36.88 C +ATOM 1260 N ALA A 166 -34.266 79.798 10.063 1.00 38.21 N +ATOM 1261 CA ALA A 166 -32.957 79.258 10.389 1.00 36.96 C +ATOM 1262 C ALA A 166 -32.279 80.123 11.448 1.00 37.36 C +ATOM 1263 O ALA A 166 -32.385 81.349 11.430 1.00 38.63 O +ATOM 1264 CB ALA A 166 -32.089 79.185 9.136 1.00 35.11 C +ATOM 1265 N ASP A 167 -31.627 79.468 12.398 1.00 37.33 N +ATOM 1266 CA ASP A 167 -30.893 80.152 13.447 1.00 37.39 C +ATOM 1267 C ASP A 167 -29.420 79.977 13.121 1.00 37.37 C +ATOM 1268 O ASP A 167 -28.920 78.846 13.036 1.00 38.32 O +ATOM 1269 CB ASP A 167 -31.186 79.533 14.815 1.00 39.80 C +ATOM 1270 CG ASP A 167 -32.572 79.870 15.331 1.00 43.05 C +ATOM 1271 OD1 ASP A 167 -33.083 80.971 15.012 1.00 45.04 O +ATOM 1272 OD2 ASP A 167 -33.145 79.034 16.075 1.00 45.52 O +ATOM 1273 N VAL A 168 -28.732 81.090 12.897 1.00 36.10 N +ATOM 1274 CA VAL A 168 -27.320 81.026 12.581 1.00 33.66 C +ATOM 1275 C VAL A 168 -26.504 81.646 13.695 1.00 33.27 C +ATOM 1276 O VAL A 168 -26.898 82.637 14.316 1.00 34.33 O +ATOM 1277 CB VAL A 168 -26.967 81.748 11.258 1.00 33.97 C +ATOM 1278 CG1 VAL A 168 -25.588 81.333 10.806 1.00 33.29 C +ATOM 1279 CG2 VAL A 168 -27.980 81.434 10.183 1.00 33.12 C +ATOM 1280 N VAL A 169 -25.383 81.002 13.976 1.00 31.86 N +ATOM 1281 CA VAL A 169 -24.450 81.459 14.976 1.00 29.24 C +ATOM 1282 C VAL A 169 -23.104 81.370 14.289 1.00 30.29 C +ATOM 1283 O VAL A 169 -22.694 80.307 13.829 1.00 29.86 O +ATOM 1284 CB VAL A 169 -24.431 80.546 16.216 1.00 28.42 C +ATOM 1285 CG1 VAL A 169 -23.277 80.924 17.126 1.00 25.58 C +ATOM 1286 CG2 VAL A 169 -25.735 80.665 16.983 1.00 31.36 C +ATOM 1287 N ILE A 170 -22.451 82.512 14.156 1.00 30.03 N +ATOM 1288 CA ILE A 170 -21.144 82.565 13.535 1.00 29.18 C +ATOM 1289 C ILE A 170 -20.200 83.050 14.609 1.00 30.62 C +ATOM 1290 O ILE A 170 -20.518 83.988 15.334 1.00 32.01 O +ATOM 1291 CB ILE A 170 -21.106 83.578 12.396 1.00 27.99 C +ATOM 1292 CG1 ILE A 170 -22.035 83.156 11.269 1.00 25.70 C +ATOM 1293 CG2 ILE A 170 -19.703 83.707 11.868 1.00 31.04 C +ATOM 1294 CD1 ILE A 170 -22.230 84.247 10.258 1.00 24.68 C +ATOM 1295 N THR A 171 -19.050 82.401 14.726 1.00 32.08 N +ATOM 1296 CA THR A 171 -18.065 82.797 15.722 1.00 31.95 C +ATOM 1297 C THR A 171 -16.712 82.992 15.067 1.00 32.50 C +ATOM 1298 O THR A 171 -16.398 82.345 14.068 1.00 35.53 O +ATOM 1299 CB THR A 171 -17.886 81.722 16.810 1.00 31.22 C +ATOM 1300 OG1 THR A 171 -17.222 80.577 16.259 1.00 35.86 O +ATOM 1301 CG2 THR A 171 -19.220 81.290 17.352 1.00 33.95 C +ATOM 1302 N TYR A 172 -15.929 83.918 15.601 1.00 32.27 N +ATOM 1303 CA TYR A 172 -14.590 84.130 15.088 1.00 31.55 C +ATOM 1304 C TYR A 172 -13.645 84.196 16.251 1.00 31.66 C +ATOM 1305 O TYR A 172 -13.696 85.126 17.059 1.00 33.16 O +ATOM 1306 CB TYR A 172 -14.447 85.399 14.269 1.00 30.45 C +ATOM 1307 CG TYR A 172 -13.037 85.521 13.741 1.00 31.52 C +ATOM 1308 CD1 TYR A 172 -12.546 84.610 12.799 1.00 30.75 C +ATOM 1309 CD2 TYR A 172 -12.165 86.500 14.230 1.00 32.81 C +ATOM 1310 CE1 TYR A 172 -11.221 84.664 12.356 1.00 30.92 C +ATOM 1311 CE2 TYR A 172 -10.833 86.565 13.796 1.00 32.34 C +ATOM 1312 CZ TYR A 172 -10.370 85.642 12.857 1.00 32.84 C +ATOM 1313 OH TYR A 172 -9.066 85.704 12.415 1.00 32.67 O +ATOM 1314 N ARG A 173 -12.775 83.201 16.322 1.00 31.94 N +ATOM 1315 CA ARG A 173 -11.804 83.121 17.390 1.00 35.17 C +ATOM 1316 C ARG A 173 -10.423 83.559 16.895 1.00 36.29 C +ATOM 1317 O ARG A 173 -9.672 82.769 16.303 1.00 36.89 O +ATOM 1318 CB ARG A 173 -11.814 81.700 17.957 1.00 38.04 C +ATOM 1319 CG ARG A 173 -13.129 81.380 18.683 1.00 43.22 C +ATOM 1320 CD ARG A 173 -13.308 79.891 18.997 1.00 48.70 C +ATOM 1321 NE ARG A 173 -14.229 79.648 20.120 1.00 52.10 N +ATOM 1322 CZ ARG A 173 -15.479 79.183 20.017 1.00 56.02 C +ATOM 1323 NH1 ARG A 173 -16.025 78.896 18.827 1.00 55.91 N +ATOM 1324 NH2 ARG A 173 -16.171 78.947 21.128 1.00 57.08 N +ATOM 1325 N ALA A 174 -10.112 84.834 17.133 1.00 35.92 N +ATOM 1326 CA ALA A 174 -8.848 85.442 16.713 1.00 38.45 C +ATOM 1327 C ALA A 174 -7.577 84.630 17.013 1.00 39.84 C +ATOM 1328 O ALA A 174 -6.729 84.451 16.133 1.00 41.60 O +ATOM 1329 CB ALA A 174 -8.726 86.849 17.281 1.00 36.68 C +ATOM 1330 N PRO A 175 -7.427 84.122 18.251 1.00 40.47 N +ATOM 1331 CA PRO A 175 -6.233 83.338 18.577 1.00 39.64 C +ATOM 1332 C PRO A 175 -5.954 82.215 17.583 1.00 39.75 C +ATOM 1333 O PRO A 175 -4.822 82.053 17.123 1.00 40.17 O +ATOM 1334 CB PRO A 175 -6.565 82.785 19.959 1.00 37.63 C +ATOM 1335 CG PRO A 175 -7.327 83.894 20.564 1.00 38.45 C +ATOM 1336 CD PRO A 175 -8.275 84.277 19.447 1.00 40.77 C +ATOM 1337 N THR A 176 -6.994 81.478 17.209 1.00 38.81 N +ATOM 1338 CA THR A 176 -6.813 80.367 16.287 1.00 38.81 C +ATOM 1339 C THR A 176 -7.237 80.661 14.858 1.00 40.12 C +ATOM 1340 O THR A 176 -7.344 79.741 14.038 1.00 40.84 O +ATOM 1341 CB THR A 176 -7.542 79.115 16.784 1.00 37.89 C +ATOM 1342 OG1 THR A 176 -8.959 79.311 16.696 1.00 40.18 O +ATOM 1343 CG2 THR A 176 -7.175 78.848 18.222 1.00 35.64 C +ATOM 1344 N LYS A 177 -7.518 81.930 14.575 1.00 40.65 N +ATOM 1345 CA LYS A 177 -7.923 82.365 13.236 1.00 42.38 C +ATOM 1346 C LYS A 177 -9.009 81.504 12.583 1.00 41.99 C +ATOM 1347 O LYS A 177 -9.007 81.336 11.364 1.00 44.33 O +ATOM 1348 CB LYS A 177 -6.690 82.416 12.322 1.00 42.65 C +ATOM 1349 CG LYS A 177 -5.579 83.306 12.852 1.00 46.47 C +ATOM 1350 CD LYS A 177 -4.329 83.177 12.009 1.00 52.36 C +ATOM 1351 CE LYS A 177 -3.209 84.069 12.548 1.00 54.87 C +ATOM 1352 NZ LYS A 177 -1.944 83.953 11.743 1.00 58.13 N +ATOM 1353 N SER A 178 -9.934 80.964 13.376 1.00 40.97 N +ATOM 1354 CA SER A 178 -10.982 80.119 12.811 1.00 41.22 C +ATOM 1355 C SER A 178 -12.372 80.737 12.812 1.00 40.27 C +ATOM 1356 O SER A 178 -12.785 81.405 13.767 1.00 41.32 O +ATOM 1357 CB SER A 178 -11.026 78.755 13.502 1.00 42.85 C +ATOM 1358 OG SER A 178 -11.730 78.828 14.729 1.00 46.89 O +ATOM 1359 N LEU A 179 -13.096 80.467 11.732 1.00 38.44 N +ATOM 1360 CA LEU A 179 -14.446 80.965 11.542 1.00 35.78 C +ATOM 1361 C LEU A 179 -15.410 79.783 11.527 1.00 34.08 C +ATOM 1362 O LEU A 179 -15.214 78.820 10.788 1.00 34.24 O +ATOM 1363 CB LEU A 179 -14.528 81.721 10.218 1.00 33.37 C +ATOM 1364 CG LEU A 179 -15.779 82.568 10.017 1.00 32.36 C +ATOM 1365 CD1 LEU A 179 -15.935 83.534 11.185 1.00 33.30 C +ATOM 1366 CD2 LEU A 179 -15.654 83.339 8.732 1.00 30.28 C +ATOM 1367 N THR A 180 -16.445 79.851 12.351 1.00 32.60 N +ATOM 1368 CA THR A 180 -17.404 78.762 12.398 1.00 32.69 C +ATOM 1369 C THR A 180 -18.844 79.218 12.202 1.00 33.17 C +ATOM 1370 O THR A 180 -19.360 80.059 12.949 1.00 32.77 O +ATOM 1371 CB THR A 180 -17.295 77.980 13.715 1.00 31.66 C +ATOM 1372 OG1 THR A 180 -15.931 77.621 13.934 1.00 32.99 O +ATOM 1373 CG2 THR A 180 -18.130 76.709 13.660 1.00 28.24 C +ATOM 1374 N VAL A 181 -19.461 78.677 11.156 1.00 31.98 N +ATOM 1375 CA VAL A 181 -20.839 78.963 10.835 1.00 32.82 C +ATOM 1376 C VAL A 181 -21.650 77.804 11.385 1.00 33.94 C +ATOM 1377 O VAL A 181 -21.398 76.640 11.068 1.00 31.79 O +ATOM 1378 CB VAL A 181 -21.060 79.075 9.335 1.00 32.53 C +ATOM 1379 CG1 VAL A 181 -22.525 79.365 9.046 1.00 33.07 C +ATOM 1380 CG2 VAL A 181 -20.180 80.169 8.773 1.00 32.20 C +ATOM 1381 N CYX A 182 -22.648 78.147 12.184 1.00 36.13 N +ATOM 1382 CA CYX A 182 -23.486 77.167 12.824 1.00 36.81 C +ATOM 1383 C CYX A 182 -24.960 77.406 12.526 1.00 36.71 C +ATOM 1384 O CYX A 182 -25.616 78.197 13.208 1.00 39.98 O +ATOM 1385 CB CYX A 182 -23.246 77.279 14.308 1.00 39.99 C +ATOM 1386 SG CYX A 182 -23.593 75.730 15.150 1.00 51.92 S +ATOM 1387 N LEU A 183 -25.495 76.696 11.538 1.00 35.09 N +ATOM 1388 CA LEU A 183 -26.896 76.864 11.145 1.00 33.70 C +ATOM 1389 C LEU A 183 -27.798 75.717 11.571 1.00 33.67 C +ATOM 1390 O LEU A 183 -27.410 74.559 11.513 1.00 32.77 O +ATOM 1391 CB LEU A 183 -26.992 77.061 9.625 1.00 34.10 C +ATOM 1392 CG LEU A 183 -28.337 77.421 8.979 1.00 32.87 C +ATOM 1393 CD1 LEU A 183 -28.095 78.180 7.707 1.00 32.02 C +ATOM 1394 CD2 LEU A 183 -29.182 76.184 8.718 1.00 33.93 C +ATOM 1395 N SER A 184 -29.025 76.045 11.957 1.00 34.86 N +ATOM 1396 CA SER A 184 -29.989 75.030 12.372 1.00 37.90 C +ATOM 1397 C SER A 184 -31.441 75.485 12.206 1.00 39.48 C +ATOM 1398 O SER A 184 -31.763 76.659 12.387 1.00 39.55 O +ATOM 1399 CB SER A 184 -29.755 74.638 13.832 1.00 36.61 C +ATOM 1400 OG SER A 184 -29.968 75.739 14.695 1.00 36.10 O +ATOM 1401 N TYR A 185 -32.301 74.544 11.833 1.00 41.16 N +ATOM 1402 CA TYR A 185 -33.724 74.805 11.665 1.00 41.28 C +ATOM 1403 C TYR A 185 -34.433 74.179 12.857 1.00 42.52 C +ATOM 1404 O TYR A 185 -34.557 72.963 12.951 1.00 42.68 O +ATOM 1405 CB TYR A 185 -34.241 74.167 10.374 1.00 39.26 C +ATOM 1406 CG TYR A 185 -33.837 74.900 9.122 1.00 36.73 C +ATOM 1407 CD1 TYR A 185 -34.463 76.095 8.766 1.00 35.09 C +ATOM 1408 CD2 TYR A 185 -32.836 74.400 8.286 1.00 34.23 C +ATOM 1409 CE1 TYR A 185 -34.111 76.774 7.614 1.00 34.11 C +ATOM 1410 CE2 TYR A 185 -32.473 75.075 7.126 1.00 32.32 C +ATOM 1411 CZ TYR A 185 -33.120 76.265 6.797 1.00 34.28 C +ATOM 1412 OH TYR A 185 -32.796 76.959 5.653 1.00 35.24 O +ATOM 1413 N PRO A 186 -34.907 75.010 13.792 1.00 44.27 N +ATOM 1414 CA PRO A 186 -35.584 74.491 14.983 1.00 45.20 C +ATOM 1415 C PRO A 186 -36.830 73.652 14.691 1.00 46.06 C +ATOM 1416 O PRO A 186 -37.151 72.719 15.438 1.00 47.07 O +ATOM 1417 CB PRO A 186 -35.907 75.770 15.767 1.00 43.89 C +ATOM 1418 CG PRO A 186 -36.022 76.811 14.705 1.00 44.06 C +ATOM 1419 CD PRO A 186 -34.881 76.478 13.790 1.00 43.94 C +ATOM 1420 N SER A 187 -37.489 73.944 13.575 1.00 46.81 N +ATOM 1421 CA SER A 187 -38.699 73.234 13.196 1.00 48.90 C +ATOM 1422 C SER A 187 -38.529 71.724 13.021 1.00 49.74 C +ATOM 1423 O SER A 187 -39.344 70.951 13.520 1.00 51.59 O +ATOM 1424 CB SER A 187 -39.290 73.835 11.924 1.00 49.73 C +ATOM 1425 OG SER A 187 -38.489 73.529 10.796 1.00 53.36 O +ATOM 1426 N ASP A 188 -37.475 71.303 12.323 1.00 50.75 N +ATOM 1427 CA ASP A 188 -37.247 69.874 12.087 1.00 50.65 C +ATOM 1428 C ASP A 188 -35.864 69.331 12.453 1.00 49.72 C +ATOM 1429 O ASP A 188 -35.454 68.286 11.948 1.00 51.53 O +ATOM 1430 CB ASP A 188 -37.582 69.508 10.633 1.00 52.57 C +ATOM 1431 CG ASP A 188 -36.550 70.008 9.637 1.00 54.21 C +ATOM 1432 OD1 ASP A 188 -35.782 70.941 9.954 1.00 57.83 O +ATOM 1433 OD2 ASP A 188 -36.506 69.455 8.523 1.00 54.34 O +ATOM 1434 N GLY A 189 -35.143 70.052 13.304 1.00 48.95 N +ATOM 1435 CA GLY A 189 -33.828 69.610 13.737 1.00 47.20 C +ATOM 1436 C GLY A 189 -32.709 69.598 12.708 1.00 46.72 C +ATOM 1437 O GLY A 189 -31.567 69.267 13.049 1.00 50.12 O +ATOM 1438 N THR A 190 -33.019 69.940 11.460 1.00 43.73 N +ATOM 1439 CA THR A 190 -32.017 69.977 10.394 1.00 41.22 C +ATOM 1440 C THR A 190 -30.946 71.028 10.694 1.00 40.68 C +ATOM 1441 O THR A 190 -31.264 72.193 10.936 1.00 41.38 O +ATOM 1442 CB THR A 190 -32.665 70.326 9.039 1.00 39.82 C +ATOM 1443 OG1 THR A 190 -33.663 69.351 8.726 1.00 41.82 O +ATOM 1444 CG2 THR A 190 -31.628 70.349 7.937 1.00 38.09 C +ATOM 1445 N SER A 191 -29.678 70.628 10.653 1.00 39.12 N +ATOM 1446 CA SER A 191 -28.588 71.564 10.919 1.00 36.99 C +ATOM 1447 C SER A 191 -27.329 71.315 10.086 1.00 35.75 C +ATOM 1448 O SER A 191 -27.046 70.189 9.695 1.00 35.59 O +ATOM 1449 CB SER A 191 -28.256 71.583 12.416 1.00 37.33 C +ATOM 1450 OG SER A 191 -28.014 70.287 12.926 1.00 34.18 O +ATOM 1451 N ASN A 192 -26.598 72.390 9.793 1.00 36.46 N +ATOM 1452 CA ASN A 192 -25.360 72.338 9.000 1.00 37.44 C +ATOM 1453 C ASN A 192 -24.252 73.137 9.690 1.00 36.08 C +ATOM 1454 O ASN A 192 -24.526 74.072 10.446 1.00 35.73 O +ATOM 1455 CB ASN A 192 -25.588 72.924 7.595 1.00 37.54 C +ATOM 1456 CG ASN A 192 -26.666 72.199 6.825 1.00 36.42 C +ATOM 1457 OD1 ASN A 192 -26.688 70.970 6.773 1.00 38.42 O +ATOM 1458 ND2 ASN A 192 -27.571 72.958 6.222 1.00 35.02 N +ATOM 1459 N ILE A 193 -23.002 72.804 9.394 1.00 35.05 N +ATOM 1460 CA ILE A 193 -21.890 73.514 10.015 1.00 36.11 C +ATOM 1461 C ILE A 193 -20.644 73.549 9.143 1.00 36.97 C +ATOM 1462 O ILE A 193 -20.365 72.607 8.388 1.00 37.86 O +ATOM 1463 CB ILE A 193 -21.512 72.902 11.394 1.00 35.32 C +ATOM 1464 CG1 ILE A 193 -20.508 73.811 12.118 1.00 33.60 C +ATOM 1465 CG2 ILE A 193 -20.937 71.494 11.210 1.00 32.44 C +ATOM 1466 CD1 ILE A 193 -20.204 73.400 13.534 1.00 31.81 C +ATOM 1467 N ILE A 194 -19.881 74.629 9.289 1.00 36.34 N +ATOM 1468 CA ILE A 194 -18.660 74.811 8.531 1.00 35.46 C +ATOM 1469 C ILE A 194 -17.644 75.664 9.294 1.00 36.39 C +ATOM 1470 O ILE A 194 -18.005 76.610 9.999 1.00 37.37 O +ATOM 1471 CB ILE A 194 -18.966 75.421 7.147 1.00 35.52 C +ATOM 1472 CG1 ILE A 194 -17.691 75.528 6.329 1.00 39.55 C +ATOM 1473 CG2 ILE A 194 -19.623 76.777 7.281 1.00 37.83 C +ATOM 1474 CD1 ILE A 194 -16.976 74.201 6.163 1.00 45.62 C +ATOM 1475 N THR A 195 -16.375 75.278 9.197 1.00 36.63 N +ATOM 1476 CA THR A 195 -15.294 76.003 9.857 1.00 35.41 C +ATOM 1477 C THR A 195 -14.187 76.223 8.860 1.00 35.50 C +ATOM 1478 O THR A 195 -13.949 75.363 8.014 1.00 37.43 O +ATOM 1479 CB THR A 195 -14.693 75.199 10.992 1.00 35.08 C +ATOM 1480 OG1 THR A 195 -15.717 74.865 11.931 1.00 37.40 O +ATOM 1481 CG2 THR A 195 -13.599 76.006 11.682 1.00 35.17 C +ATOM 1482 N ALA A 196 -13.490 77.349 8.981 1.00 35.01 N +ATOM 1483 CA ALA A 196 -12.393 77.661 8.074 1.00 37.47 C +ATOM 1484 C ALA A 196 -11.425 78.628 8.734 1.00 39.75 C +ATOM 1485 O ALA A 196 -11.820 79.388 9.623 1.00 40.04 O +ATOM 1486 CB ALA A 196 -12.933 78.255 6.787 1.00 35.46 C +ATOM 1487 N SER A 197 -10.157 78.579 8.321 1.00 40.79 N +ATOM 1488 CA SER A 197 -9.138 79.467 8.874 1.00 42.61 C +ATOM 1489 C SER A 197 -9.004 80.723 8.045 1.00 43.24 C +ATOM 1490 O SER A 197 -8.904 80.658 6.820 1.00 47.17 O +ATOM 1491 CB SER A 197 -7.797 78.760 8.981 1.00 43.20 C +ATOM 1492 OG SER A 197 -7.863 77.776 10.002 1.00 49.18 O +ATOM 1493 N VAL A 198 -9.038 81.870 8.714 1.00 41.44 N +ATOM 1494 CA VAL A 198 -8.935 83.150 8.040 1.00 42.12 C +ATOM 1495 C VAL A 198 -8.245 84.156 8.939 1.00 44.22 C +ATOM 1496 O VAL A 198 -8.537 84.223 10.132 1.00 44.97 O +ATOM 1497 CB VAL A 198 -10.319 83.738 7.744 1.00 42.92 C +ATOM 1498 CG1 VAL A 198 -10.184 84.936 6.839 1.00 43.38 C +ATOM 1499 CG2 VAL A 198 -11.235 82.703 7.137 1.00 42.58 C +ATOM 1500 N ASP A 199 -7.338 84.941 8.371 1.00 45.81 N +ATOM 1501 CA ASP A 199 -6.660 85.969 9.150 1.00 47.12 C +ATOM 1502 C ASP A 199 -7.202 87.328 8.745 1.00 46.97 C +ATOM 1503 O ASP A 199 -6.798 87.895 7.720 1.00 47.79 O +ATOM 1504 CB ASP A 199 -5.146 85.942 8.941 1.00 51.17 C +ATOM 1505 CG ASP A 199 -4.402 86.928 9.866 1.00 54.65 C +ATOM 1506 OD1 ASP A 199 -5.052 87.732 10.582 1.00 55.22 O +ATOM 1507 OD2 ASP A 199 -3.153 86.892 9.883 1.00 57.81 O +ATOM 1508 N LEU A 200 -8.090 87.861 9.574 1.00 45.62 N +ATOM 1509 CA LEU A 200 -8.699 89.155 9.301 1.00 45.55 C +ATOM 1510 C LEU A 200 -7.674 90.244 9.021 1.00 44.80 C +ATOM 1511 O LEU A 200 -7.839 91.040 8.093 1.00 44.67 O +ATOM 1512 CB LEU A 200 -9.558 89.588 10.481 1.00 45.97 C +ATOM 1513 CG LEU A 200 -10.637 88.634 10.972 1.00 46.40 C +ATOM 1514 CD1 LEU A 200 -11.382 89.299 12.123 1.00 45.88 C +ATOM 1515 CD2 LEU A 200 -11.593 88.295 9.835 1.00 46.62 C +ATOM 1516 N LYS A 201 -6.621 90.272 9.832 1.00 45.68 N +ATOM 1517 CA LYS A 201 -5.568 91.273 9.703 1.00 46.78 C +ATOM 1518 C LYS A 201 -5.003 91.299 8.279 1.00 47.20 C +ATOM 1519 O LYS A 201 -4.766 92.373 7.701 1.00 45.32 O +ATOM 1520 CB LYS A 201 -4.450 90.983 10.705 1.00 48.04 C +ATOM 1521 CG LYS A 201 -3.449 92.122 10.835 1.00 52.56 C +ATOM 1522 CD LYS A 201 -2.156 91.689 11.550 1.00 54.66 C +ATOM 1523 CE LYS A 201 -2.392 91.338 13.018 1.00 56.28 C +ATOM 1524 NZ LYS A 201 -1.137 90.978 13.738 1.00 55.72 N +ATOM 1525 N ALA A 202 -4.854 90.107 7.702 1.00 46.53 N +ATOM 1526 CA ALA A 202 -4.315 89.957 6.357 1.00 45.59 C +ATOM 1527 C ALA A 202 -5.307 90.261 5.238 1.00 46.51 C +ATOM 1528 O ALA A 202 -4.922 90.282 4.065 1.00 47.75 O +ATOM 1529 CB ALA A 202 -3.753 88.552 6.181 1.00 43.33 C +ATOM 1530 N ILE A 203 -6.569 90.526 5.578 1.00 46.62 N +ATOM 1531 CA ILE A 203 -7.573 90.783 4.542 1.00 45.48 C +ATOM 1532 C ILE A 203 -8.359 92.100 4.617 1.00 45.23 C +ATOM 1533 O ILE A 203 -8.517 92.801 3.606 1.00 45.00 O +ATOM 1534 CB ILE A 203 -8.538 89.582 4.434 1.00 43.34 C +ATOM 1535 CG1 ILE A 203 -7.753 88.349 3.978 1.00 44.03 C +ATOM 1536 CG2 ILE A 203 -9.658 89.877 3.444 1.00 41.05 C +ATOM 1537 CD1 ILE A 203 -8.221 87.049 4.589 1.00 45.69 C +ATOM 1538 N LEU A 204 -8.862 92.430 5.799 1.00 43.15 N +ATOM 1539 CA LEU A 204 -9.641 93.649 5.963 1.00 41.42 C +ATOM 1540 C LEU A 204 -8.792 94.751 6.578 1.00 40.74 C +ATOM 1541 O LEU A 204 -7.735 94.486 7.154 1.00 40.75 O +ATOM 1542 CB LEU A 204 -10.846 93.372 6.869 1.00 41.52 C +ATOM 1543 CG LEU A 204 -11.715 92.152 6.549 1.00 41.01 C +ATOM 1544 CD1 LEU A 204 -12.622 91.869 7.722 1.00 42.88 C +ATOM 1545 CD2 LEU A 204 -12.522 92.367 5.288 1.00 40.65 C +ATOM 1546 N PRO A 205 -9.198 96.014 6.381 1.00 40.18 N +ATOM 1547 CA PRO A 205 -8.494 97.138 7.003 1.00 40.19 C +ATOM 1548 C PRO A 205 -8.929 97.201 8.476 1.00 41.71 C +ATOM 1549 O PRO A 205 -9.858 96.498 8.884 1.00 41.11 O +ATOM 1550 CB PRO A 205 -9.005 98.337 6.206 1.00 37.93 C +ATOM 1551 CG PRO A 205 -10.404 97.941 5.874 1.00 38.35 C +ATOM 1552 CD PRO A 205 -10.246 96.493 5.460 1.00 39.43 C +ATOM 1553 N GLU A 206 -8.270 98.035 9.272 1.00 42.61 N +ATOM 1554 CA GLU A 206 -8.611 98.148 10.689 1.00 43.00 C +ATOM 1555 C GLU A 206 -10.097 98.394 10.961 1.00 41.62 C +ATOM 1556 O GLU A 206 -10.693 97.753 11.829 1.00 41.12 O +ATOM 1557 CB GLU A 206 -7.808 99.264 11.332 1.00 47.38 C +ATOM 1558 CG GLU A 206 -6.315 99.055 11.326 1.00 53.34 C +ATOM 1559 CD GLU A 206 -5.591 100.257 11.910 1.00 58.78 C +ATOM 1560 OE1 GLU A 206 -5.670 100.473 13.150 1.00 59.07 O +ATOM 1561 OE2 GLU A 206 -4.963 101.000 11.116 1.00 60.98 O +ATOM 1562 N TRP A 207 -10.685 99.331 10.222 1.00 39.61 N +ATOM 1563 CA TRP A 207 -12.089 99.670 10.395 1.00 38.23 C +ATOM 1564 C TRP A 207 -13.009 99.101 9.329 1.00 38.07 C +ATOM 1565 O TRP A 207 -12.939 99.483 8.163 1.00 39.90 O +ATOM 1566 CB TRP A 207 -12.249 101.177 10.457 1.00 37.93 C +ATOM 1567 CG TRP A 207 -11.587 101.752 11.639 1.00 40.88 C +ATOM 1568 CD1 TRP A 207 -10.310 102.209 11.717 1.00 40.88 C +ATOM 1569 CD2 TRP A 207 -12.150 101.906 12.942 1.00 44.26 C +ATOM 1570 NE1 TRP A 207 -10.034 102.641 12.993 1.00 44.29 N +ATOM 1571 CE2 TRP A 207 -11.152 102.467 13.769 1.00 45.88 C +ATOM 1572 CE3 TRP A 207 -13.412 101.628 13.497 1.00 43.40 C +ATOM 1573 CZ2 TRP A 207 -11.367 102.753 15.123 1.00 46.63 C +ATOM 1574 CZ3 TRP A 207 -13.627 101.912 14.839 1.00 43.31 C +ATOM 1575 CH2 TRP A 207 -12.610 102.471 15.638 1.00 45.55 C +ATOM 1576 N VAL A 208 -13.892 98.204 9.748 1.00 36.54 N +ATOM 1577 CA VAL A 208 -14.846 97.590 8.848 1.00 34.27 C +ATOM 1578 C VAL A 208 -16.289 97.978 9.187 1.00 36.04 C +ATOM 1579 O VAL A 208 -16.564 98.711 10.141 1.00 35.69 O +ATOM 1580 CB VAL A 208 -14.731 96.060 8.889 1.00 32.80 C +ATOM 1581 CG1 VAL A 208 -13.390 95.626 8.361 1.00 34.55 C +ATOM 1582 CG2 VAL A 208 -14.926 95.554 10.304 1.00 31.30 C +ATOM 1583 N SER A 209 -17.201 97.504 8.354 1.00 36.17 N +ATOM 1584 CA SER A 209 -18.624 97.727 8.526 1.00 37.01 C +ATOM 1585 C SER A 209 -19.229 96.355 8.340 1.00 36.62 C +ATOM 1586 O SER A 209 -18.826 95.620 7.435 1.00 35.78 O +ATOM 1587 CB SER A 209 -19.164 98.675 7.451 1.00 39.53 C +ATOM 1588 OG SER A 209 -19.393 99.979 7.975 1.00 46.58 O +ATOM 1589 N VAL A 210 -20.142 95.975 9.231 1.00 37.12 N +ATOM 1590 CA VAL A 210 -20.785 94.665 9.125 1.00 36.03 C +ATOM 1591 C VAL A 210 -22.254 94.775 8.758 1.00 36.16 C +ATOM 1592 O VAL A 210 -22.907 95.790 9.025 1.00 35.65 O +ATOM 1593 CB VAL A 210 -20.670 93.833 10.430 1.00 35.31 C +ATOM 1594 CG1 VAL A 210 -19.228 93.488 10.712 1.00 34.66 C +ATOM 1595 CG2 VAL A 210 -21.268 94.587 11.597 1.00 34.51 C +ATOM 1596 N GLY A 211 -22.768 93.716 8.148 1.00 35.97 N +ATOM 1597 CA GLY A 211 -24.161 93.705 7.764 1.00 35.04 C +ATOM 1598 C GLY A 211 -24.514 92.513 6.914 1.00 35.19 C +ATOM 1599 O GLY A 211 -23.770 91.528 6.842 1.00 35.86 O +ATOM 1600 N PHE A 212 -25.672 92.609 6.269 1.00 35.53 N +ATOM 1601 CA PHE A 212 -26.166 91.557 5.397 1.00 35.96 C +ATOM 1602 C PHE A 212 -26.383 92.085 3.986 1.00 36.72 C +ATOM 1603 O PHE A 212 -26.436 93.294 3.754 1.00 36.91 O +ATOM 1604 CB PHE A 212 -27.500 91.026 5.911 1.00 35.67 C +ATOM 1605 CG PHE A 212 -27.474 90.574 7.341 1.00 35.84 C +ATOM 1606 CD1 PHE A 212 -27.120 89.269 7.671 1.00 33.71 C +ATOM 1607 CD2 PHE A 212 -27.832 91.447 8.356 1.00 34.90 C +ATOM 1608 CE1 PHE A 212 -27.131 88.844 8.978 1.00 31.53 C +ATOM 1609 CE2 PHE A 212 -27.844 91.027 9.665 1.00 35.01 C +ATOM 1610 CZ PHE A 212 -27.492 89.721 9.978 1.00 34.38 C +ATOM 1611 N SER A 213 -26.502 91.157 3.046 1.00 38.64 N +ATOM 1612 CA SER A 213 -26.753 91.480 1.649 1.00 39.81 C +ATOM 1613 C SER A 213 -27.342 90.264 0.935 1.00 41.24 C +ATOM 1614 O SER A 213 -27.290 89.134 1.431 1.00 41.47 O +ATOM 1615 CB SER A 213 -25.478 91.951 0.946 1.00 37.73 C +ATOM 1616 OG SER A 213 -24.551 90.895 0.777 1.00 37.40 O +ATOM 1617 N GLY A 214 -27.937 90.512 -0.221 1.00 44.07 N +ATOM 1618 CA GLY A 214 -28.528 89.435 -0.983 1.00 46.52 C +ATOM 1619 C GLY A 214 -29.023 89.943 -2.315 1.00 47.59 C +ATOM 1620 O GLY A 214 -28.912 91.135 -2.619 1.00 46.60 O +ATOM 1621 N GLY A 215 -29.583 89.036 -3.107 1.00 48.63 N +ATOM 1622 CA GLY A 215 -30.094 89.411 -4.408 1.00 48.92 C +ATOM 1623 C GLY A 215 -31.053 88.406 -5.005 1.00 50.41 C +ATOM 1624 O GLY A 215 -31.265 87.317 -4.461 1.00 49.44 O +ATOM 1625 N VAL A 216 -31.660 88.814 -6.118 1.00 53.22 N +ATOM 1626 CA VAL A 216 -32.616 88.014 -6.890 1.00 54.61 C +ATOM 1627 C VAL A 216 -32.359 88.422 -8.343 1.00 56.44 C +ATOM 1628 O VAL A 216 -32.774 89.501 -8.774 1.00 57.50 O +ATOM 1629 CB VAL A 216 -34.086 88.348 -6.503 1.00 52.61 C +ATOM 1630 CG1 VAL A 216 -35.047 87.604 -7.397 1.00 51.91 C +ATOM 1631 CG2 VAL A 216 -34.355 87.981 -5.058 1.00 51.68 C +ATOM 1632 N GLY A 217 -31.640 87.577 -9.080 1.00 58.64 N +ATOM 1633 CA GLY A 217 -31.297 87.888 -10.463 1.00 61.69 C +ATOM 1634 C GLY A 217 -32.303 87.496 -11.523 1.00 61.94 C +ATOM 1635 O GLY A 217 -32.058 87.684 -12.725 1.00 63.85 O +ATOM 1636 N ASN A 218 -33.446 86.985 -11.075 1.00 61.69 N +ATOM 1637 CA ASN A 218 -34.507 86.539 -11.969 1.00 61.18 C +ATOM 1638 C ASN A 218 -35.843 86.476 -11.233 1.00 56.87 C +ATOM 1639 O ASN A 218 -36.099 85.551 -10.463 1.00 55.21 O +ATOM 1640 CB ASN A 218 -34.145 85.160 -12.555 1.00 65.38 C +ATOM 1641 CG ASN A 218 -35.312 84.490 -13.268 1.00 67.57 C +ATOM 1642 OD1 ASN A 218 -35.543 83.292 -13.099 1.00 69.17 O +ATOM 1643 ND2 ASN A 218 -36.051 85.257 -14.063 1.00 69.66 N +ATOM 1644 N ALA A 219 -36.705 87.443 -11.536 1.00 52.43 N +ATOM 1645 CA ALA A 219 -38.026 87.555 -10.929 1.00 49.72 C +ATOM 1646 C ALA A 219 -38.880 86.302 -11.047 1.00 50.11 C +ATOM 1647 O ALA A 219 -39.843 86.136 -10.302 1.00 48.65 O +ATOM 1648 CB ALA A 219 -38.761 88.729 -11.532 1.00 47.81 C +ATOM 1649 N ALA A 220 -38.522 85.426 -11.981 1.00 53.16 N +ATOM 1650 CA ALA A 220 -39.261 84.194 -12.214 1.00 55.37 C +ATOM 1651 C ALA A 220 -39.082 83.215 -11.062 1.00 57.33 C +ATOM 1652 O ALA A 220 -40.044 82.585 -10.618 1.00 57.56 O +ATOM 1653 CB ALA A 220 -38.821 83.560 -13.525 1.00 55.70 C +ATOM 1654 N GLU A 221 -37.847 83.093 -10.584 1.00 58.14 N +ATOM 1655 CA GLU A 221 -37.537 82.197 -9.478 1.00 60.13 C +ATOM 1656 C GLU A 221 -37.345 82.955 -8.156 1.00 58.28 C +ATOM 1657 O GLU A 221 -36.351 82.777 -7.453 1.00 57.45 O +ATOM 1658 CB GLU A 221 -36.307 81.357 -9.811 1.00 64.81 C +ATOM 1659 CG GLU A 221 -36.531 80.331 -10.914 1.00 73.07 C +ATOM 1660 CD GLU A 221 -35.339 79.397 -11.088 1.00 79.48 C +ATOM 1661 OE1 GLU A 221 -34.319 79.842 -11.672 1.00 81.74 O +ATOM 1662 OE2 GLU A 221 -35.421 78.224 -10.634 1.00 82.20 O +ATOM 1663 N PHE A 222 -38.351 83.754 -7.811 1.00 55.94 N +ATOM 1664 CA PHE A 222 -38.374 84.581 -6.606 1.00 52.72 C +ATOM 1665 C PHE A 222 -38.392 83.864 -5.251 1.00 51.83 C +ATOM 1666 O PHE A 222 -39.034 82.824 -5.083 1.00 53.78 O +ATOM 1667 CB PHE A 222 -39.580 85.526 -6.682 1.00 51.49 C +ATOM 1668 CG PHE A 222 -39.782 86.374 -5.452 1.00 49.48 C +ATOM 1669 CD1 PHE A 222 -40.550 85.905 -4.396 1.00 50.04 C +ATOM 1670 CD2 PHE A 222 -39.205 87.643 -5.354 1.00 48.15 C +ATOM 1671 CE1 PHE A 222 -40.744 86.684 -3.264 1.00 51.35 C +ATOM 1672 CE2 PHE A 222 -39.394 88.432 -4.224 1.00 48.06 C +ATOM 1673 CZ PHE A 222 -40.160 87.952 -3.178 1.00 50.43 C +ATOM 1674 N GLU A 223 -37.731 84.493 -4.279 1.00 49.27 N +ATOM 1675 CA GLU A 223 -37.658 84.030 -2.900 1.00 46.21 C +ATOM 1676 C GLU A 223 -37.297 85.231 -2.034 1.00 45.31 C +ATOM 1677 O GLU A 223 -36.682 86.189 -2.507 1.00 43.90 O +ATOM 1678 CB GLU A 223 -36.602 82.939 -2.725 1.00 46.98 C +ATOM 1679 CG GLU A 223 -35.183 83.452 -2.699 1.00 45.49 C +ATOM 1680 CD GLU A 223 -34.139 82.356 -2.648 1.00 46.34 C +ATOM 1681 OE1 GLU A 223 -34.474 81.148 -2.725 1.00 45.10 O +ATOM 1682 OE2 GLU A 223 -32.955 82.721 -2.535 1.00 48.25 O +ATOM 1683 N THR A 224 -37.710 85.198 -0.773 1.00 45.56 N +ATOM 1684 CA THR A 224 -37.397 86.296 0.132 1.00 44.66 C +ATOM 1685 C THR A 224 -36.043 86.080 0.783 1.00 45.76 C +ATOM 1686 O THR A 224 -35.461 84.992 0.695 1.00 45.42 O +ATOM 1687 CB THR A 224 -38.454 86.464 1.233 1.00 42.96 C +ATOM 1688 OG1 THR A 224 -38.679 85.211 1.894 1.00 38.61 O +ATOM 1689 CG2 THR A 224 -39.747 86.994 0.642 1.00 42.39 C +ATOM 1690 N HIS A 225 -35.518 87.150 1.372 1.00 46.10 N +ATOM 1691 CA HIS A 225 -34.233 87.122 2.072 1.00 44.58 C +ATOM 1692 C HIS A 225 -34.453 88.023 3.268 1.00 44.63 C +ATOM 1693 O HIS A 225 -33.982 89.168 3.316 1.00 44.10 O +ATOM 1694 CB HIS A 225 -33.126 87.632 1.156 1.00 42.83 C +ATOM 1695 CG HIS A 225 -32.936 86.788 -0.066 1.00 42.24 C +ATOM 1696 ND1 HIS A 225 -32.232 85.610 -0.055 1.00 43.63 N +ATOM 1697 CD2 HIS A 225 -33.411 86.930 -1.332 1.00 40.49 C +ATOM 1698 CE1 HIS A 225 -32.273 85.053 -1.251 1.00 40.05 C +ATOM 1699 NE2 HIS A 225 -32.984 85.836 -2.042 1.00 41.46 N +ATOM 1700 N ASP A 226 -35.261 87.493 4.190 1.00 43.43 N +ATOM 1701 CA ASP A 226 -35.676 88.190 5.397 1.00 41.03 C +ATOM 1702 C ASP A 226 -34.921 87.778 6.637 1.00 37.86 C +ATOM 1703 O ASP A 226 -34.905 86.604 7.009 1.00 36.41 O +ATOM 1704 CB ASP A 226 -37.175 87.955 5.652 1.00 43.32 C +ATOM 1705 CG ASP A 226 -38.069 88.416 4.502 1.00 45.06 C +ATOM 1706 OD1 ASP A 226 -37.590 89.028 3.516 1.00 48.86 O +ATOM 1707 OD2 ASP A 226 -39.281 88.156 4.594 1.00 46.46 O +ATOM 1708 N VAL A 227 -34.286 88.755 7.269 1.00 35.25 N +ATOM 1709 CA VAL A 227 -33.576 88.514 8.513 1.00 33.81 C +ATOM 1710 C VAL A 227 -34.487 89.089 9.615 1.00 32.55 C +ATOM 1711 O VAL A 227 -34.974 90.223 9.523 1.00 26.83 O +ATOM 1712 CB VAL A 227 -32.136 89.096 8.494 1.00 31.52 C +ATOM 1713 CG1 VAL A 227 -32.023 90.153 7.454 1.00 36.06 C +ATOM 1714 CG2 VAL A 227 -31.743 89.640 9.850 1.00 32.52 C +ATOM 1715 N LEU A 228 -34.780 88.235 10.595 1.00 33.21 N +ATOM 1716 CA LEU A 228 -35.675 88.528 11.715 1.00 33.91 C +ATOM 1717 C LEU A 228 -35.091 89.163 12.967 1.00 34.70 C +ATOM 1718 O LEU A 228 -35.766 89.960 13.627 1.00 34.76 O +ATOM 1719 CB LEU A 228 -36.378 87.244 12.138 1.00 34.69 C +ATOM 1720 CG LEU A 228 -37.562 86.724 11.326 1.00 35.03 C +ATOM 1721 CD1 LEU A 228 -37.316 86.810 9.833 1.00 36.53 C +ATOM 1722 CD2 LEU A 228 -37.817 85.298 11.755 1.00 34.90 C +ATOM 1723 N SER A 229 -33.880 88.750 13.333 1.00 35.91 N +ATOM 1724 CA SER A 229 -33.202 89.256 14.526 1.00 35.13 C +ATOM 1725 C SER A 229 -31.685 89.233 14.324 1.00 35.29 C +ATOM 1726 O SER A 229 -31.166 88.463 13.500 1.00 34.85 O +ATOM 1727 CB SER A 229 -33.586 88.410 15.748 1.00 35.51 C +ATOM 1728 OG SER A 229 -33.202 87.050 15.572 1.00 39.14 O +ATOM 1729 N TRP A 230 -30.977 90.050 15.104 1.00 34.12 N +ATOM 1730 CA TRP A 230 -29.530 90.138 14.981 1.00 31.81 C +ATOM 1731 C TRP A 230 -28.792 90.551 16.245 1.00 31.24 C +ATOM 1732 O TRP A 230 -29.024 91.616 16.808 1.00 30.42 O +ATOM 1733 CB TRP A 230 -29.194 91.111 13.868 1.00 31.68 C +ATOM 1734 CG TRP A 230 -27.767 91.182 13.489 1.00 33.32 C +ATOM 1735 CD1 TRP A 230 -26.829 90.191 13.587 1.00 31.66 C +ATOM 1736 CD2 TRP A 230 -27.123 92.288 12.858 1.00 35.82 C +ATOM 1737 NE1 TRP A 230 -25.641 90.615 13.038 1.00 31.56 N +ATOM 1738 CE2 TRP A 230 -25.793 91.896 12.578 1.00 34.27 C +ATOM 1739 CE3 TRP A 230 -27.548 93.578 12.482 1.00 35.72 C +ATOM 1740 CZ2 TRP A 230 -24.884 92.747 11.944 1.00 34.95 C +ATOM 1741 CZ3 TRP A 230 -26.649 94.421 11.854 1.00 34.13 C +ATOM 1742 CH2 TRP A 230 -25.328 94.001 11.588 1.00 36.36 C +ATOM 1743 N TYR A 231 -27.861 89.704 16.644 1.00 30.69 N +ATOM 1744 CA TYR A 231 -27.041 89.946 17.803 1.00 29.97 C +ATOM 1745 C TYR A 231 -25.601 90.026 17.331 1.00 29.08 C +ATOM 1746 O TYR A 231 -25.144 89.182 16.563 1.00 26.87 O +ATOM 1747 CB TYR A 231 -27.179 88.796 18.797 1.00 34.61 C +ATOM 1748 CG TYR A 231 -26.220 88.914 19.958 1.00 40.55 C +ATOM 1749 CD1 TYR A 231 -26.490 89.788 21.006 1.00 42.75 C +ATOM 1750 CD2 TYR A 231 -25.010 88.202 19.980 1.00 40.62 C +ATOM 1751 CE1 TYR A 231 -25.592 89.964 22.041 1.00 45.09 C +ATOM 1752 CE2 TYR A 231 -24.105 88.370 21.012 1.00 42.71 C +ATOM 1753 CZ TYR A 231 -24.406 89.258 22.042 1.00 45.56 C +ATOM 1754 OH TYR A 231 -23.533 89.469 23.085 1.00 49.10 O +ATOM 1755 N PHE A 232 -24.880 91.032 17.800 1.00 28.86 N +ATOM 1756 CA PHE A 232 -23.484 91.173 17.423 1.00 30.71 C +ATOM 1757 C PHE A 232 -22.618 91.688 18.556 1.00 31.98 C +ATOM 1758 O PHE A 232 -22.965 92.645 19.245 1.00 32.40 O +ATOM 1759 CB PHE A 232 -23.322 92.085 16.212 1.00 29.06 C +ATOM 1760 CG PHE A 232 -21.928 92.128 15.686 1.00 28.34 C +ATOM 1761 CD1 PHE A 232 -21.503 91.199 14.749 1.00 31.56 C +ATOM 1762 CD2 PHE A 232 -21.018 93.056 16.166 1.00 29.30 C +ATOM 1763 CE1 PHE A 232 -20.181 91.193 14.297 1.00 33.47 C +ATOM 1764 CE2 PHE A 232 -19.691 93.061 15.721 1.00 30.27 C +ATOM 1765 CZ PHE A 232 -19.272 92.127 14.788 1.00 30.71 C +ATOM 1766 N THR A 233 -21.481 91.036 18.738 1.00 33.60 N +ATOM 1767 CA THR A 233 -20.539 91.430 19.764 1.00 34.90 C +ATOM 1768 C THR A 233 -19.138 91.214 19.227 1.00 35.62 C +ATOM 1769 O THR A 233 -18.847 90.187 18.608 1.00 34.17 O +ATOM 1770 CB THR A 233 -20.725 90.628 21.061 1.00 35.10 C +ATOM 1771 OG1 THR A 233 -19.913 91.202 22.088 1.00 38.53 O +ATOM 1772 CG2 THR A 233 -20.314 89.186 20.869 1.00 33.77 C +ATOM 1773 N SER A 234 -18.299 92.223 19.423 1.00 38.32 N +ATOM 1774 CA SER A 234 -16.913 92.198 18.979 1.00 40.42 C +ATOM 1775 C SER A 234 -16.038 92.630 20.136 1.00 43.36 C +ATOM 1776 O SER A 234 -16.483 93.381 21.011 1.00 42.35 O +ATOM 1777 CB SER A 234 -16.718 93.172 17.827 1.00 40.45 C +ATOM 1778 OG SER A 234 -15.549 93.953 18.010 1.00 43.39 O +ATOM 1779 N ASN A 235 -14.779 92.203 20.110 1.00 46.53 N +ATOM 1780 CA ASN A 235 -13.861 92.564 21.179 1.00 50.47 C +ATOM 1781 C ASN A 235 -12.405 92.369 20.794 1.00 50.79 C +ATOM 1782 O ASN A 235 -12.022 91.303 20.309 1.00 49.78 O +ATOM 1783 CB ASN A 235 -14.193 91.766 22.443 1.00 53.95 C +ATOM 1784 CG ASN A 235 -13.258 92.070 23.593 1.00 56.91 C +ATOM 1785 OD1 ASN A 235 -12.329 91.308 23.854 1.00 59.64 O +ATOM 1786 ND2 ASN A 235 -13.501 93.182 24.293 1.00 57.78 N +ATOM 1787 N LEU A 236 -11.607 93.411 21.037 1.00 52.30 N +ATOM 1788 CA LEU A 236 -10.169 93.426 20.747 1.00 53.95 C +ATOM 1789 C LEU A 236 -9.266 92.727 21.778 1.00 56.41 C +ATOM 1790 O LEU A 236 -9.007 93.274 22.863 1.00 57.54 O +ATOM 1791 CB LEU A 236 -9.700 94.865 20.568 1.00 51.24 C +ATOM 1792 CG LEU A 236 -9.772 95.361 19.128 1.00 51.10 C +ATOM 1793 CD1 LEU A 236 -9.483 96.849 19.079 1.00 51.86 C +ATOM 1794 CD2 LEU A 236 -8.782 94.587 18.275 1.00 48.37 C +ATOM 1795 N GLU A 237 -8.739 91.555 21.410 1.00 55.26 N +TER 1796 GLU A 237 +ATOM 1796 N SER B 238 -29.020 93.796 31.810 1.00 85.41 N +ATOM 1797 CA SER B 238 -28.280 92.536 31.500 1.00 85.75 C +ATOM 1798 C SER B 238 -29.090 91.266 31.832 1.00 85.29 C +ATOM 1799 O SER B 238 -30.218 91.343 32.336 1.00 85.77 O +ATOM 1800 CB SER B 238 -26.933 92.526 32.238 1.00 84.58 C +ATOM 1801 N ASP B 239 -28.499 90.103 31.543 1.00 83.43 N +ATOM 1802 CA ASP B 239 -29.127 88.798 31.776 1.00 79.24 C +ATOM 1803 C ASP B 239 -29.070 88.361 33.236 1.00 74.34 C +ATOM 1804 O ASP B 239 -28.328 88.928 34.033 1.00 74.79 O +ATOM 1805 CB ASP B 239 -28.449 87.730 30.908 1.00 83.08 C +ATOM 1806 CG ASP B 239 -28.438 88.094 29.432 1.00 87.20 C +ATOM 1807 OD1 ASP B 239 -27.478 88.766 28.993 1.00 90.87 O +ATOM 1808 OD2 ASP B 239 -29.386 87.714 28.711 1.00 88.05 O +ATOM 1809 N ASP B 240 -29.828 87.324 33.571 1.00 68.52 N +ATOM 1810 CA ASP B 240 -29.857 86.802 34.932 1.00 63.12 C +ATOM 1811 C ASP B 240 -28.490 86.350 35.429 1.00 58.96 C +ATOM 1812 O ASP B 240 -28.042 86.809 36.470 1.00 58.20 O +ATOM 1813 CB ASP B 240 -30.885 85.677 35.056 1.00 65.01 C +ATOM 1814 CG ASP B 240 -32.307 86.204 35.107 1.00 68.17 C +ATOM 1815 OD1 ASP B 240 -32.808 86.684 34.067 1.00 70.90 O +ATOM 1816 OD2 ASP B 240 -32.920 86.171 36.196 1.00 69.97 O +ATOM 1817 N LEU B 241 -27.829 85.463 34.687 1.00 54.84 N +ATOM 1818 CA LEU B 241 -26.500 84.980 35.067 1.00 49.05 C +ATOM 1819 C LEU B 241 -25.540 84.966 33.896 1.00 46.55 C +ATOM 1820 O LEU B 241 -25.925 84.738 32.757 1.00 47.39 O +ATOM 1821 CB LEU B 241 -26.554 83.572 35.662 1.00 47.93 C +ATOM 1822 CG LEU B 241 -25.195 83.081 36.183 1.00 45.79 C +ATOM 1823 CD1 LEU B 241 -24.763 83.908 37.368 1.00 46.26 C +ATOM 1824 CD2 LEU B 241 -25.251 81.630 36.570 1.00 46.90 C +ATOM 1825 N SER B 242 -24.267 85.142 34.202 1.00 45.54 N +ATOM 1826 CA SER B 242 -23.235 85.157 33.182 1.00 43.21 C +ATOM 1827 C SER B 242 -21.867 85.001 33.850 1.00 41.41 C +ATOM 1828 O SER B 242 -21.534 85.752 34.766 1.00 42.35 O +ATOM 1829 CB SER B 242 -23.316 86.479 32.411 1.00 42.98 C +ATOM 1830 OG SER B 242 -22.296 86.572 31.441 1.00 45.53 O +ATOM 1831 N PHE B 243 -21.115 83.982 33.452 1.00 38.76 N +ATOM 1832 CA PHE B 243 -19.786 83.780 34.010 1.00 37.25 C +ATOM 1833 C PHE B 243 -18.802 83.202 33.020 1.00 39.09 C +ATOM 1834 O PHE B 243 -19.130 82.321 32.215 1.00 38.38 O +ATOM 1835 CB PHE B 243 -19.809 82.951 35.296 1.00 33.40 C +ATOM 1836 CG PHE B 243 -20.267 81.530 35.121 1.00 32.54 C +ATOM 1837 CD1 PHE B 243 -19.438 80.576 34.539 1.00 33.54 C +ATOM 1838 CD2 PHE B 243 -21.520 81.127 35.579 1.00 31.92 C +ATOM 1839 CE1 PHE B 243 -19.848 79.231 34.418 1.00 30.87 C +ATOM 1840 CE2 PHE B 243 -21.936 79.796 35.466 1.00 29.49 C +ATOM 1841 CZ PHE B 243 -21.097 78.847 34.883 1.00 28.52 C +ATOM 1842 N ASN B 244 -17.582 83.717 33.092 1.00 42.03 N +ATOM 1843 CA ASN B 244 -16.507 83.285 32.216 1.00 42.47 C +ATOM 1844 C ASN B 244 -15.287 82.798 32.996 1.00 42.40 C +ATOM 1845 O ASN B 244 -14.892 83.389 34.006 1.00 41.65 O +ATOM 1846 CB ASN B 244 -16.109 84.434 31.293 1.00 42.19 C +ATOM 1847 CG ASN B 244 -15.110 84.013 30.249 1.00 44.90 C +ATOM 1848 OD1 ASN B 244 -15.424 83.211 29.364 1.00 47.47 O +ATOM 1849 ND2 ASN B 244 -13.891 84.542 30.347 1.00 44.28 N +ATOM 1850 N PHE B 245 -14.723 81.689 32.533 1.00 42.42 N +ATOM 1851 CA PHE B 245 -13.530 81.103 33.130 1.00 43.27 C +ATOM 1852 C PHE B 245 -12.514 80.896 31.996 1.00 44.29 C +ATOM 1853 O PHE B 245 -12.648 79.950 31.216 1.00 44.23 O +ATOM 1854 CB PHE B 245 -13.868 79.757 33.776 1.00 42.00 C +ATOM 1855 CG PHE B 245 -14.720 79.862 35.008 1.00 43.08 C +ATOM 1856 CD1 PHE B 245 -14.522 80.888 35.930 1.00 45.74 C +ATOM 1857 CD2 PHE B 245 -15.697 78.902 35.276 1.00 43.58 C +ATOM 1858 CE1 PHE B 245 -15.288 80.956 37.109 1.00 45.53 C +ATOM 1859 CE2 PHE B 245 -16.470 78.960 36.455 1.00 42.54 C +ATOM 1860 CZ PHE B 245 -16.261 79.987 37.368 1.00 42.24 C +ATOM 1861 N ASP B 246 -11.542 81.804 31.870 1.00 46.08 N +ATOM 1862 CA ASP B 246 -10.511 81.710 30.822 1.00 48.67 C +ATOM 1863 C ASP B 246 -9.620 80.505 31.074 1.00 48.62 C +ATOM 1864 O ASP B 246 -9.151 79.849 30.140 1.00 48.42 O +ATOM 1865 CB ASP B 246 -9.646 82.970 30.802 1.00 53.68 C +ATOM 1866 CG ASP B 246 -10.431 84.207 30.419 1.00 61.00 C +ATOM 1867 OD1 ASP B 246 -10.947 84.243 29.272 1.00 60.90 O +ATOM 1868 OD2 ASP B 246 -10.532 85.135 31.267 1.00 64.43 O +ATOM 1869 N LYS B 247 -9.385 80.263 32.360 1.00 49.65 N +ATOM 1870 CA LYS B 247 -8.580 79.163 32.882 1.00 49.83 C +ATOM 1871 C LYS B 247 -9.137 78.843 34.268 1.00 47.87 C +ATOM 1872 O LYS B 247 -9.861 79.648 34.873 1.00 46.59 O +ATOM 1873 CB LYS B 247 -7.093 79.562 32.989 1.00 52.79 C +ATOM 1874 CG LYS B 247 -6.811 81.003 33.520 1.00 61.82 C +ATOM 1875 CD LYS B 247 -6.950 81.182 35.059 1.00 67.25 C +ATOM 1876 CE LYS B 247 -7.019 82.674 35.505 1.00 70.17 C +ATOM 1877 NZ LYS B 247 -8.338 83.370 35.227 1.00 70.78 N +ATOM 1878 N PHE B 248 -8.837 77.651 34.755 1.00 45.83 N +ATOM 1879 CA PHE B 248 -9.293 77.268 36.073 1.00 46.61 C +ATOM 1880 C PHE B 248 -8.092 77.334 37.000 1.00 48.73 C +ATOM 1881 O PHE B 248 -6.952 77.327 36.540 1.00 49.32 O +ATOM 1882 CB PHE B 248 -9.854 75.851 36.051 1.00 45.43 C +ATOM 1883 CG PHE B 248 -11.011 75.671 35.116 1.00 45.76 C +ATOM 1884 CD1 PHE B 248 -12.319 75.902 35.546 1.00 44.96 C +ATOM 1885 CD2 PHE B 248 -10.800 75.248 33.808 1.00 45.87 C +ATOM 1886 CE1 PHE B 248 -13.404 75.711 34.685 1.00 44.01 C +ATOM 1887 CE2 PHE B 248 -11.881 75.051 32.934 1.00 46.75 C +ATOM 1888 CZ PHE B 248 -13.186 75.283 33.376 1.00 45.36 C +ATOM 1889 N VAL B 249 -8.345 77.474 38.294 1.00 50.75 N +ATOM 1890 CA VAL B 249 -7.266 77.513 39.274 1.00 53.34 C +ATOM 1891 C VAL B 249 -7.426 76.276 40.171 1.00 55.53 C +ATOM 1892 O VAL B 249 -8.532 75.738 40.293 1.00 52.47 O +ATOM 1893 CB VAL B 249 -7.305 78.809 40.136 1.00 52.95 C +ATOM 1894 CG1 VAL B 249 -7.348 80.042 39.249 1.00 53.60 C +ATOM 1895 CG2 VAL B 249 -8.490 78.789 41.089 1.00 55.05 C +ATOM 1896 N PRO B 250 -6.311 75.768 40.750 1.00 59.50 N +ATOM 1897 CA PRO B 250 -6.419 74.595 41.632 1.00 61.37 C +ATOM 1898 C PRO B 250 -7.268 74.898 42.866 1.00 62.81 C +ATOM 1899 O PRO B 250 -7.069 75.922 43.537 1.00 61.23 O +ATOM 1900 CB PRO B 250 -4.955 74.284 41.974 1.00 60.48 C +ATOM 1901 CG PRO B 250 -4.270 75.614 41.833 1.00 60.89 C +ATOM 1902 CD PRO B 250 -4.903 76.172 40.587 1.00 59.58 C +ATOM 1903 N ASN B 251 -8.239 74.015 43.120 1.00 65.61 N +ATOM 1904 CA ASN B 251 -9.175 74.141 44.244 1.00 68.83 C +ATOM 1905 C ASN B 251 -9.937 75.462 44.145 1.00 67.52 C +ATOM 1906 O ASN B 251 -9.834 76.331 45.021 1.00 69.79 O +ATOM 1907 CB ASN B 251 -8.441 74.051 45.585 1.00 74.26 C +ATOM 1908 CG ASN B 251 -7.647 72.767 45.728 1.00 80.28 C +ATOM 1909 OD1 ASN B 251 -6.410 72.787 45.776 1.00 83.49 O +ATOM 1910 ND2 ASN B 251 -8.351 71.634 45.781 1.00 82.51 N +ATOM 1911 N GLN B 252 -10.657 75.617 43.037 1.00 62.31 N +ATOM 1912 CA GLN B 252 -11.443 76.806 42.765 1.00 55.13 C +ATOM 1913 C GLN B 252 -12.626 76.765 43.716 1.00 53.23 C +ATOM 1914 O GLN B 252 -13.265 75.725 43.857 1.00 53.64 O +ATOM 1915 CB GLN B 252 -11.907 76.749 41.318 1.00 53.04 C +ATOM 1916 CG GLN B 252 -12.218 78.082 40.698 1.00 51.93 C +ATOM 1917 CD GLN B 252 -12.014 78.059 39.206 1.00 51.70 C +ATOM 1918 OE1 GLN B 252 -11.751 79.090 38.584 1.00 54.81 O +ATOM 1919 NE2 GLN B 252 -12.091 76.869 38.623 1.00 51.66 N +ATOM 1920 N LYS B 253 -12.898 77.879 44.389 1.00 50.66 N +ATOM 1921 CA LYS B 253 -13.992 77.930 45.348 1.00 48.44 C +ATOM 1922 C LYS B 253 -15.404 77.985 44.793 1.00 46.19 C +ATOM 1923 O LYS B 253 -16.354 77.666 45.514 1.00 46.69 O +ATOM 1924 CB LYS B 253 -13.805 79.082 46.320 1.00 50.80 C +ATOM 1925 CG LYS B 253 -13.418 78.653 47.708 1.00 54.00 C +ATOM 1926 CD LYS B 253 -11.995 78.126 47.738 1.00 58.65 C +ATOM 1927 CE LYS B 253 -11.536 77.867 49.180 1.00 61.11 C +ATOM 1928 NZ LYS B 253 -11.598 79.090 50.038 1.00 59.28 N +ATOM 1929 N ASN B 254 -15.564 78.417 43.545 1.00 42.96 N +ATOM 1930 CA ASN B 254 -16.907 78.489 42.970 1.00 40.14 C +ATOM 1931 C ASN B 254 -17.253 77.312 42.089 1.00 37.16 C +ATOM 1932 O ASN B 254 -18.152 77.377 41.256 1.00 37.61 O +ATOM 1933 CB ASN B 254 -17.156 79.816 42.240 1.00 39.34 C +ATOM 1934 CG ASN B 254 -16.123 80.112 41.197 1.00 38.07 C +ATOM 1935 OD1 ASN B 254 -15.336 79.240 40.809 1.00 38.17 O +ATOM 1936 ND2 ASN B 254 -16.101 81.356 40.736 1.00 36.42 N +ATOM 1937 N ILE B 255 -16.532 76.225 42.282 1.00 35.77 N +ATOM 1938 CA ILE B 255 -16.794 75.018 41.526 1.00 33.84 C +ATOM 1939 C ILE B 255 -16.845 73.880 42.514 1.00 33.88 C +ATOM 1940 O ILE B 255 -16.035 73.802 43.435 1.00 34.15 O +ATOM 1941 CB ILE B 255 -15.716 74.756 40.466 1.00 31.66 C +ATOM 1942 CG1 ILE B 255 -15.912 75.717 39.302 1.00 31.21 C +ATOM 1943 CG2 ILE B 255 -15.794 73.327 39.973 1.00 32.07 C +ATOM 1944 CD1 ILE B 255 -15.005 75.453 38.162 1.00 32.42 C +ATOM 1945 N ILE B 256 -17.852 73.039 42.361 1.00 34.86 N +ATOM 1946 CA ILE B 256 -18.022 71.900 43.239 1.00 37.96 C +ATOM 1947 C ILE B 256 -17.424 70.664 42.564 1.00 40.30 C +ATOM 1948 O ILE B 256 -17.832 70.276 41.463 1.00 42.86 O +ATOM 1949 CB ILE B 256 -19.513 71.676 43.566 1.00 38.48 C +ATOM 1950 CG1 ILE B 256 -20.071 72.885 44.319 1.00 37.32 C +ATOM 1951 CG2 ILE B 256 -19.692 70.417 44.400 1.00 37.69 C +ATOM 1952 CD1 ILE B 256 -21.567 72.817 44.537 1.00 38.74 C +ATOM 1953 N PHE B 257 -16.418 70.078 43.205 1.00 40.15 N +ATOM 1954 CA PHE B 257 -15.766 68.896 42.664 1.00 39.80 C +ATOM 1955 C PHE B 257 -16.348 67.638 43.269 1.00 41.63 C +ATOM 1956 O PHE B 257 -16.436 67.517 44.492 1.00 44.77 O +ATOM 1957 CB PHE B 257 -14.268 68.947 42.940 1.00 37.77 C +ATOM 1958 CG PHE B 257 -13.580 70.111 42.303 1.00 38.21 C +ATOM 1959 CD1 PHE B 257 -13.147 70.035 40.984 1.00 39.26 C +ATOM 1960 CD2 PHE B 257 -13.379 71.295 43.012 1.00 36.79 C +ATOM 1961 CE1 PHE B 257 -12.523 71.126 40.370 1.00 38.50 C +ATOM 1962 CE2 PHE B 257 -12.755 72.393 42.412 1.00 37.90 C +ATOM 1963 CZ PHE B 257 -12.325 72.309 41.086 1.00 38.14 C +ATOM 1964 N GLN B 258 -16.760 66.714 42.407 1.00 42.99 N +ATOM 1965 CA GLN B 258 -17.325 65.431 42.824 1.00 44.83 C +ATOM 1966 C GLN B 258 -16.550 64.327 42.104 1.00 47.77 C +ATOM 1967 O GLN B 258 -16.308 64.427 40.898 1.00 49.55 O +ATOM 1968 CB GLN B 258 -18.798 65.332 42.424 1.00 44.46 C +ATOM 1969 CG GLN B 258 -19.691 66.452 42.932 1.00 45.09 C +ATOM 1970 CD GLN B 258 -21.133 66.308 42.462 1.00 44.68 C +ATOM 1971 OE1 GLN B 258 -21.402 65.951 41.308 1.00 43.20 O +ATOM 1972 NE2 GLN B 258 -22.068 66.585 43.359 1.00 42.97 N +ATOM 1973 N GLY B 259 -16.193 63.267 42.829 1.00 49.32 N +ATOM 1974 CA GLY B 259 -15.446 62.169 42.233 1.00 49.90 C +ATOM 1975 C GLY B 259 -13.978 62.525 42.070 1.00 52.18 C +ATOM 1976 O GLY B 259 -13.413 63.244 42.898 1.00 52.88 O +ATOM 1977 N ASP B 260 -13.369 62.061 40.980 1.00 52.37 N +ATOM 1978 CA ASP B 260 -11.959 62.323 40.706 1.00 53.46 C +ATOM 1979 C ASP B 260 -11.689 63.668 40.033 1.00 53.07 C +ATOM 1980 O ASP B 260 -10.540 63.994 39.709 1.00 53.68 O +ATOM 1981 CB ASP B 260 -11.384 61.192 39.855 1.00 58.50 C +ATOM 1982 CG ASP B 260 -11.390 59.852 40.581 1.00 63.71 C +ATOM 1983 OD1 ASP B 260 -10.442 59.611 41.363 1.00 65.26 O +ATOM 1984 OD2 ASP B 260 -12.336 59.047 40.374 1.00 66.47 O +ATOM 1985 N ALA B 261 -12.746 64.445 39.818 1.00 52.16 N +ATOM 1986 CA ALA B 261 -12.621 65.750 39.182 1.00 52.28 C +ATOM 1987 C ALA B 261 -11.672 66.661 39.963 1.00 52.96 C +ATOM 1988 O ALA B 261 -11.736 66.748 41.193 1.00 54.33 O +ATOM 1989 CB ALA B 261 -13.980 66.387 39.050 1.00 51.81 C +ATOM 1990 N SER B 262 -10.784 67.333 39.241 1.00 52.30 N +ATOM 1991 CA SER B 262 -9.808 68.222 39.859 1.00 51.34 C +ATOM 1992 C SER B 262 -9.230 69.148 38.807 1.00 52.19 C +ATOM 1993 O SER B 262 -9.489 68.989 37.607 1.00 52.45 O +ATOM 1994 CB SER B 262 -8.675 67.401 40.463 1.00 51.66 C +ATOM 1995 OG SER B 262 -8.136 66.522 39.485 1.00 54.77 O +ATOM 1996 N VAL B 263 -8.415 70.095 39.254 1.00 51.96 N +ATOM 1997 CA VAL B 263 -7.791 71.048 38.341 1.00 52.56 C +ATOM 1998 C VAL B 263 -6.272 71.080 38.539 1.00 52.39 C +ATOM 1999 O VAL B 263 -5.778 71.396 39.621 1.00 53.20 O +ATOM 2000 CB VAL B 263 -8.448 72.458 38.467 1.00 50.47 C +ATOM 2001 CG1 VAL B 263 -8.764 72.757 39.908 1.00 53.73 C +ATOM 2002 CG2 VAL B 263 -7.548 73.532 37.888 1.00 48.83 C +ATOM 2003 N SER B 264 -5.544 70.700 37.490 1.00 53.09 N +ATOM 2004 CA SER B 264 -4.087 70.660 37.521 1.00 54.70 C +ATOM 2005 C SER B 264 -3.473 72.051 37.674 1.00 56.04 C +ATOM 2006 O SER B 264 -4.135 73.055 37.418 1.00 56.31 O +ATOM 2007 CB SER B 264 -3.550 69.976 36.256 1.00 54.39 C +ATOM 2008 OG SER B 264 -3.700 70.799 35.116 1.00 50.11 O +ATOM 2009 N THR B 265 -2.203 72.098 38.081 1.00 59.29 N +ATOM 2010 CA THR B 265 -1.477 73.364 38.289 1.00 60.73 C +ATOM 2011 C THR B 265 -1.204 74.164 37.013 1.00 60.15 C +ATOM 2012 O THR B 265 -0.681 75.280 37.074 1.00 59.08 O +ATOM 2013 CB THR B 265 -0.142 73.158 39.070 1.00 60.72 C +ATOM 2014 OG1 THR B 265 0.591 72.064 38.496 1.00 58.90 O +ATOM 2015 CG2 THR B 265 -0.424 72.891 40.561 1.00 58.85 C +ATOM 2016 N THR B 266 -1.539 73.579 35.864 1.00 58.68 N +ATOM 2017 CA THR B 266 -1.377 74.254 34.582 1.00 57.49 C +ATOM 2018 C THR B 266 -2.672 75.029 34.281 1.00 54.90 C +ATOM 2019 O THR B 266 -2.771 75.739 33.279 1.00 55.36 O +ATOM 2020 CB THR B 266 -1.085 73.246 33.451 1.00 59.44 C +ATOM 2021 OG1 THR B 266 -2.031 72.170 33.523 1.00 62.18 O +ATOM 2022 CG2 THR B 266 0.338 72.680 33.573 1.00 59.64 C +ATOM 2023 N GLY B 267 -3.665 74.861 35.156 1.00 51.52 N +ATOM 2024 CA GLY B 267 -4.931 75.553 35.016 1.00 47.45 C +ATOM 2025 C GLY B 267 -6.040 74.864 34.242 1.00 46.44 C +ATOM 2026 O GLY B 267 -6.996 75.522 33.833 1.00 47.78 O +ATOM 2027 N VAL B 268 -5.933 73.554 34.042 1.00 44.57 N +ATOM 2028 CA VAL B 268 -6.957 72.814 33.307 1.00 42.40 C +ATOM 2029 C VAL B 268 -7.797 71.898 34.196 1.00 40.15 C +ATOM 2030 O VAL B 268 -7.282 71.229 35.088 1.00 39.15 O +ATOM 2031 CB VAL B 268 -6.348 72.023 32.091 1.00 42.68 C +ATOM 2032 CG1 VAL B 268 -5.015 71.427 32.450 1.00 45.34 C +ATOM 2033 CG2 VAL B 268 -7.283 70.901 31.638 1.00 44.59 C +ATOM 2034 N LEU B 269 -9.104 71.899 33.948 1.00 39.86 N +ATOM 2035 CA LEU B 269 -10.040 71.078 34.699 1.00 38.02 C +ATOM 2036 C LEU B 269 -10.081 69.675 34.132 1.00 38.69 C +ATOM 2037 O LEU B 269 -10.610 69.448 33.044 1.00 40.00 O +ATOM 2038 CB LEU B 269 -11.436 71.689 34.646 1.00 36.47 C +ATOM 2039 CG LEU B 269 -12.550 70.803 35.198 1.00 37.72 C +ATOM 2040 CD1 LEU B 269 -12.364 70.584 36.683 1.00 40.08 C +ATOM 2041 CD2 LEU B 269 -13.886 71.453 34.928 1.00 40.12 C +ATOM 2042 N GLN B 270 -9.499 68.736 34.865 1.00 39.99 N +ATOM 2043 CA GLN B 270 -9.482 67.344 34.439 1.00 42.78 C +ATOM 2044 C GLN B 270 -10.644 66.634 35.131 1.00 44.43 C +ATOM 2045 O GLN B 270 -10.530 66.232 36.302 1.00 44.06 O +ATOM 2046 CB GLN B 270 -8.159 66.694 34.841 1.00 43.91 C +ATOM 2047 CG GLN B 270 -6.939 67.558 34.563 1.00 46.91 C +ATOM 2048 CD GLN B 270 -5.629 66.905 34.988 1.00 48.07 C +ATOM 2049 OE1 GLN B 270 -4.577 67.187 34.414 1.00 50.35 O +ATOM 2050 NE2 GLN B 270 -5.687 66.031 35.995 1.00 46.39 N +ATOM 2051 N VAL B 271 -11.770 66.499 34.428 1.00 46.15 N +ATOM 2052 CA VAL B 271 -12.936 65.845 35.026 1.00 49.66 C +ATOM 2053 C VAL B 271 -12.630 64.375 35.285 1.00 52.04 C +ATOM 2054 O VAL B 271 -13.253 63.730 36.131 1.00 52.06 O +ATOM 2055 CB VAL B 271 -14.209 65.975 34.144 1.00 48.35 C +ATOM 2056 CG1 VAL B 271 -14.400 67.416 33.711 1.00 49.07 C +ATOM 2057 CG2 VAL B 271 -14.132 65.071 32.945 1.00 48.64 C +ATOM 2058 N THR B 272 -11.638 63.872 34.560 1.00 55.29 N +ATOM 2059 CA THR B 272 -11.202 62.493 34.672 1.00 58.22 C +ATOM 2060 C THR B 272 -9.784 62.461 35.241 1.00 62.42 C +ATOM 2061 O THR B 272 -8.938 63.285 34.864 1.00 64.45 O +ATOM 2062 CB THR B 272 -11.298 61.804 33.289 1.00 56.78 C +ATOM 2063 OG1 THR B 272 -12.419 60.911 33.297 1.00 52.98 O +ATOM 2064 CG2 THR B 272 -9.999 61.064 32.901 1.00 55.63 C +ATOM 2065 N LYS B 273 -9.542 61.525 36.158 1.00 65.36 N +ATOM 2066 CA LYS B 273 -8.238 61.383 36.800 1.00 68.65 C +ATOM 2067 C LYS B 273 -7.114 61.088 35.809 1.00 70.27 C +ATOM 2068 O LYS B 273 -7.190 60.142 35.016 1.00 70.58 O +ATOM 2069 CB LYS B 273 -8.282 60.289 37.868 1.00 69.75 C +ATOM 2070 CG LYS B 273 -7.036 60.239 38.735 1.00 72.37 C +ATOM 2071 CD LYS B 273 -7.161 59.204 39.849 1.00 75.38 C +ATOM 2072 CE LYS B 273 -6.051 59.364 40.897 1.00 76.71 C +ATOM 2073 NZ LYS B 273 -6.077 60.708 41.558 1.00 77.24 N +ATOM 2074 N VAL B 274 -6.077 61.916 35.856 1.00 70.76 N +ATOM 2075 CA VAL B 274 -4.934 61.750 34.974 1.00 72.71 C +ATOM 2076 C VAL B 274 -3.740 61.316 35.827 1.00 75.24 C +ATOM 2077 O VAL B 274 -3.077 62.151 36.449 1.00 74.76 O +ATOM 2078 CB VAL B 274 -4.611 63.074 34.246 1.00 72.08 C +ATOM 2079 CG1 VAL B 274 -3.538 62.851 33.206 1.00 72.28 C +ATOM 2080 CG2 VAL B 274 -5.864 63.639 33.594 1.00 71.33 C +ATOM 2081 N SER B 275 -3.483 60.007 35.878 1.00 78.72 N +ATOM 2082 CA SER B 275 -2.373 59.482 36.677 1.00 82.31 C +ATOM 2083 C SER B 275 -1.594 58.306 36.094 1.00 85.21 C +ATOM 2084 O SER B 275 -2.051 57.629 35.166 1.00 86.68 O +ATOM 2085 CB SER B 275 -2.856 59.110 38.077 1.00 81.19 C +ATOM 2086 OG SER B 275 -3.136 60.277 38.823 1.00 82.86 O +ATOM 2087 N LYS B 276 -0.400 58.094 36.648 1.00 86.96 N +ATOM 2088 CA LYS B 276 0.487 57.008 36.240 1.00 86.79 C +ATOM 2089 C LYS B 276 0.762 56.136 37.472 1.00 86.98 C +ATOM 2090 O LYS B 276 1.292 56.612 38.480 1.00 86.28 O +ATOM 2091 CB LYS B 276 1.796 57.564 35.660 1.00 84.92 C +ATOM 2092 N PRO B 277 0.339 54.863 37.427 1.00 86.99 N +ATOM 2093 CA PRO B 277 -0.368 54.266 36.287 1.00 86.70 C +ATOM 2094 C PRO B 277 -1.823 54.733 36.152 1.00 85.92 C +ATOM 2095 O PRO B 277 -2.394 55.322 37.077 1.00 86.26 O +ATOM 2096 CB PRO B 277 -0.269 52.768 36.573 1.00 86.28 C +ATOM 2097 CG PRO B 277 -0.309 52.723 38.060 1.00 87.27 C +ATOM 2098 CD PRO B 277 0.610 53.850 38.464 1.00 86.48 C +ATOM 2099 N THR B 278 -2.395 54.493 34.977 1.00 84.92 N +ATOM 2100 CA THR B 278 -3.774 54.870 34.674 1.00 83.33 C +ATOM 2101 C THR B 278 -4.783 54.046 35.497 1.00 83.40 C +ATOM 2102 O THR B 278 -4.680 52.819 35.569 1.00 83.79 O +ATOM 2103 CB THR B 278 -4.047 54.717 33.153 1.00 82.50 C +ATOM 2104 OG1 THR B 278 -3.958 53.337 32.775 1.00 81.65 O +ATOM 2105 CG2 THR B 278 -3.012 55.507 32.352 1.00 79.60 C +ATOM 2106 N THR B 279 -5.747 54.725 36.120 1.00 82.56 N +ATOM 2107 CA THR B 279 -6.758 54.060 36.950 1.00 80.54 C +ATOM 2108 C THR B 279 -8.217 54.324 36.516 1.00 78.76 C +ATOM 2109 O THR B 279 -8.514 55.356 35.916 1.00 78.60 O +ATOM 2110 CB THR B 279 -6.570 54.459 38.445 1.00 79.93 C +ATOM 2111 OG1 THR B 279 -7.563 53.811 39.248 1.00 81.14 O +ATOM 2112 CG2 THR B 279 -6.676 55.974 38.627 1.00 77.26 C +ATOM 2113 N THR B 280 -9.109 53.373 36.811 1.00 76.64 N +ATOM 2114 CA THR B 280 -10.542 53.477 36.493 1.00 73.58 C +ATOM 2115 C THR B 280 -11.057 54.745 37.218 1.00 70.39 C +ATOM 2116 O THR B 280 -10.712 54.974 38.384 1.00 70.04 O +ATOM 2117 CB THR B 280 -11.307 52.142 36.918 1.00 75.64 C +ATOM 2118 OG1 THR B 280 -12.516 51.995 36.161 1.00 76.66 O +ATOM 2119 CG2 THR B 280 -11.641 52.107 38.423 1.00 76.92 C +ATOM 2120 N SER B 281 -11.847 55.577 36.537 1.00 65.75 N +ATOM 2121 CA SER B 281 -12.294 56.836 37.147 1.00 61.68 C +ATOM 2122 C SER B 281 -13.638 57.452 36.716 1.00 59.13 C +ATOM 2123 O SER B 281 -14.137 57.189 35.625 1.00 59.35 O +ATOM 2124 CB SER B 281 -11.180 57.871 36.941 1.00 60.69 C +ATOM 2125 OG SER B 281 -11.566 59.168 37.341 1.00 59.59 O +ATOM 2126 N ILE B 282 -14.199 58.283 37.597 1.00 55.99 N +ATOM 2127 CA ILE B 282 -15.459 59.010 37.367 1.00 52.22 C +ATOM 2128 C ILE B 282 -15.402 60.363 38.090 1.00 50.43 C +ATOM 2129 O ILE B 282 -15.036 60.433 39.268 1.00 50.90 O +ATOM 2130 CB ILE B 282 -16.698 58.242 37.888 1.00 51.13 C +ATOM 2131 CG1 ILE B 282 -16.900 56.951 37.093 1.00 52.81 C +ATOM 2132 CG2 ILE B 282 -17.943 59.113 37.767 1.00 47.44 C +ATOM 2133 CD1 ILE B 282 -18.020 56.077 37.610 1.00 55.14 C +ATOM 2134 N GLY B 283 -15.781 61.429 37.392 1.00 46.83 N +ATOM 2135 CA GLY B 283 -15.754 62.750 37.995 1.00 43.70 C +ATOM 2136 C GLY B 283 -16.756 63.727 37.409 1.00 41.96 C +ATOM 2137 O GLY B 283 -17.200 63.572 36.272 1.00 39.97 O +ATOM 2138 N ARG B 284 -17.139 64.720 38.212 1.00 40.49 N +ATOM 2139 CA ARG B 284 -18.086 65.755 37.799 1.00 38.12 C +ATOM 2140 C ARG B 284 -17.714 67.090 38.455 1.00 37.70 C +ATOM 2141 O ARG B 284 -17.305 67.127 39.616 1.00 38.63 O +ATOM 2142 CB ARG B 284 -19.516 65.393 38.216 1.00 37.97 C +ATOM 2143 CG ARG B 284 -19.952 63.971 37.915 1.00 38.29 C +ATOM 2144 CD ARG B 284 -21.471 63.846 37.900 1.00 39.23 C +ATOM 2145 NE ARG B 284 -22.104 64.426 39.086 1.00 38.46 N +ATOM 2146 CZ ARG B 284 -23.416 64.413 39.321 1.00 38.74 C +ATOM 2147 NH1 ARG B 284 -24.253 63.849 38.454 1.00 38.38 N +ATOM 2148 NH2 ARG B 284 -23.892 64.964 40.430 1.00 36.36 N +ATOM 2149 N ALA B 285 -17.839 68.182 37.709 1.00 36.30 N +ATOM 2150 CA ALA B 285 -17.545 69.512 38.238 1.00 35.95 C +ATOM 2151 C ALA B 285 -18.749 70.405 37.939 1.00 35.53 C +ATOM 2152 O ALA B 285 -19.222 70.451 36.799 1.00 35.77 O +ATOM 2153 CB ALA B 285 -16.287 70.073 37.599 1.00 31.63 C +ATOM 2154 N LEU B 286 -19.270 71.073 38.967 1.00 34.12 N +ATOM 2155 CA LEU B 286 -20.432 71.941 38.799 1.00 34.02 C +ATOM 2156 C LEU B 286 -20.185 73.336 39.323 1.00 34.50 C +ATOM 2157 O LEU B 286 -19.408 73.530 40.259 1.00 36.34 O +ATOM 2158 CB LEU B 286 -21.635 71.385 39.554 1.00 33.79 C +ATOM 2159 CG LEU B 286 -21.637 69.916 39.959 1.00 36.67 C +ATOM 2160 CD1 LEU B 286 -22.764 69.653 40.918 1.00 37.44 C +ATOM 2161 CD2 LEU B 286 -21.768 69.043 38.742 1.00 39.16 C +ATOM 2162 N TYR B 287 -20.853 74.310 38.719 1.00 32.81 N +ATOM 2163 CA TYR B 287 -20.738 75.683 39.173 1.00 33.52 C +ATOM 2164 C TYR B 287 -21.460 75.694 40.527 1.00 35.11 C +ATOM 2165 O TYR B 287 -22.579 75.167 40.646 1.00 37.22 O +ATOM 2166 CB TYR B 287 -21.412 76.623 38.176 1.00 32.02 C +ATOM 2167 CG TYR B 287 -21.430 78.064 38.616 1.00 32.37 C +ATOM 2168 CD1 TYR B 287 -20.249 78.781 38.768 1.00 32.45 C +ATOM 2169 CD2 TYR B 287 -22.632 78.699 38.932 1.00 33.69 C +ATOM 2170 CE1 TYR B 287 -20.265 80.089 39.231 1.00 33.99 C +ATOM 2171 CE2 TYR B 287 -22.656 80.008 39.396 1.00 33.83 C +ATOM 2172 CZ TYR B 287 -21.470 80.692 39.548 1.00 33.27 C +ATOM 2173 OH TYR B 287 -21.484 81.960 40.061 1.00 36.14 O +ATOM 2174 N ALA B 288 -20.810 76.273 41.536 1.00 34.91 N +ATOM 2175 CA ALA B 288 -21.340 76.324 42.901 1.00 37.61 C +ATOM 2176 C ALA B 288 -22.782 76.801 43.131 1.00 40.67 C +ATOM 2177 O ALA B 288 -23.505 76.204 43.940 1.00 44.37 O +ATOM 2178 CB ALA B 288 -20.385 77.087 43.796 1.00 37.14 C +ATOM 2179 N ALA B 289 -23.194 77.879 42.464 1.00 41.17 N +ATOM 2180 CA ALA B 289 -24.559 78.400 42.619 1.00 40.79 C +ATOM 2181 C ALA B 289 -25.551 77.701 41.685 1.00 41.90 C +ATOM 2182 O ALA B 289 -25.228 77.374 40.541 1.00 44.59 O +ATOM 2183 CB ALA B 289 -24.588 79.911 42.372 1.00 39.21 C +ATOM 2184 N PRO B 290 -26.754 77.394 42.188 1.00 41.26 N +ATOM 2185 CA PRO B 290 -27.774 76.772 41.343 1.00 40.71 C +ATOM 2186 C PRO B 290 -28.304 77.831 40.399 1.00 39.35 C +ATOM 2187 O PRO B 290 -28.124 79.026 40.641 1.00 38.76 O +ATOM 2188 CB PRO B 290 -28.853 76.379 42.350 1.00 39.99 C +ATOM 2189 CG PRO B 290 -28.087 76.176 43.605 1.00 42.16 C +ATOM 2190 CD PRO B 290 -27.160 77.359 43.597 1.00 42.13 C +ATOM 2191 N ILE B 291 -28.937 77.398 39.316 1.00 39.35 N +ATOM 2192 CA ILE B 291 -29.516 78.329 38.347 1.00 39.88 C +ATOM 2193 C ILE B 291 -31.027 78.117 38.275 1.00 39.19 C +ATOM 2194 O ILE B 291 -31.497 76.978 38.324 1.00 38.74 O +ATOM 2195 CB ILE B 291 -28.937 78.124 36.907 1.00 40.53 C +ATOM 2196 CG1 ILE B 291 -27.500 78.631 36.802 1.00 40.37 C +ATOM 2197 CG2 ILE B 291 -29.762 78.869 35.889 1.00 40.95 C +ATOM 2198 CD1 ILE B 291 -26.464 77.626 37.208 1.00 46.12 C +ATOM 2199 N GLN B 292 -31.789 79.209 38.221 1.00 39.53 N +ATOM 2200 CA GLN B 292 -33.238 79.091 38.083 1.00 41.52 C +ATOM 2201 C GLN B 292 -33.456 78.936 36.595 1.00 40.12 C +ATOM 2202 O GLN B 292 -33.327 79.900 35.842 1.00 39.56 O +ATOM 2203 CB GLN B 292 -33.966 80.337 38.575 1.00 45.23 C +ATOM 2204 CG GLN B 292 -35.438 80.353 38.198 1.00 51.83 C +ATOM 2205 CD GLN B 292 -36.312 81.091 39.202 1.00 56.37 C +ATOM 2206 OE1 GLN B 292 -37.404 80.626 39.552 1.00 58.37 O +ATOM 2207 NE2 GLN B 292 -35.842 82.244 39.670 1.00 59.50 N +ATOM 2208 N ILE B 293 -33.754 77.717 36.166 1.00 39.72 N +ATOM 2209 CA ILE B 293 -33.935 77.448 34.752 1.00 38.42 C +ATOM 2210 C ILE B 293 -35.329 77.768 34.205 1.00 39.56 C +ATOM 2211 O ILE B 293 -35.482 77.985 33.010 1.00 38.81 O +ATOM 2212 CB ILE B 293 -33.469 76.017 34.414 1.00 38.67 C +ATOM 2213 CG1 ILE B 293 -32.874 75.987 33.011 1.00 37.74 C +ATOM 2214 CG2 ILE B 293 -34.583 75.016 34.607 1.00 37.22 C +ATOM 2215 CD1 ILE B 293 -31.580 76.762 32.901 1.00 37.63 C +ATOM 2216 N TRP B 294 -36.335 77.779 35.079 1.00 41.20 N +ATOM 2217 CA TRP B 294 -37.711 78.130 34.710 1.00 44.33 C +ATOM 2218 C TRP B 294 -38.453 78.585 35.966 1.00 47.60 C +ATOM 2219 O TRP B 294 -38.038 78.260 37.077 1.00 47.94 O +ATOM 2220 CB TRP B 294 -38.449 76.995 33.978 1.00 46.47 C +ATOM 2221 CG TRP B 294 -38.712 75.728 34.771 1.00 50.36 C +ATOM 2222 CD1 TRP B 294 -37.840 74.706 34.999 1.00 51.22 C +ATOM 2223 CD2 TRP B 294 -39.937 75.367 35.421 1.00 51.61 C +ATOM 2224 NE1 TRP B 294 -38.438 73.728 35.754 1.00 51.17 N +ATOM 2225 CE2 TRP B 294 -39.722 74.105 36.034 1.00 51.82 C +ATOM 2226 CE3 TRP B 294 -41.185 75.972 35.563 1.00 53.05 C +ATOM 2227 CZ2 TRP B 294 -40.714 73.452 36.768 1.00 52.24 C +ATOM 2228 CZ3 TRP B 294 -42.172 75.320 36.295 1.00 54.09 C +ATOM 2229 CH2 TRP B 294 -41.926 74.073 36.891 1.00 53.16 C +ATOM 2230 N ASP B 295 -39.523 79.360 35.794 1.00 51.10 N +ATOM 2231 CA ASP B 295 -40.286 79.896 36.925 1.00 54.96 C +ATOM 2232 C ASP B 295 -41.713 79.358 37.011 1.00 56.52 C +ATOM 2233 O ASP B 295 -42.522 79.639 36.136 1.00 56.55 O +ATOM 2234 CB ASP B 295 -40.324 81.426 36.815 1.00 57.88 C +ATOM 2235 CG ASP B 295 -40.739 82.112 38.113 1.00 62.41 C +ATOM 2236 OD1 ASP B 295 -40.960 81.422 39.138 1.00 66.29 O +ATOM 2237 OD2 ASP B 295 -40.823 83.360 38.110 1.00 62.14 O +ATOM 2238 N SER B 296 -42.031 78.639 38.091 1.00 58.95 N +ATOM 2239 CA SER B 296 -43.372 78.067 38.282 1.00 60.11 C +ATOM 2240 C SER B 296 -44.423 79.164 38.417 1.00 60.91 C +ATOM 2241 O SER B 296 -45.556 79.019 37.961 1.00 61.15 O +ATOM 2242 CB SER B 296 -43.415 77.141 39.508 1.00 59.73 C +ATOM 2243 OG SER B 296 -43.116 77.837 40.707 1.00 58.44 O +ATOM 2244 N ILE B 297 -44.017 80.280 39.005 1.00 62.14 N +ATOM 2245 CA ILE B 297 -44.897 81.424 39.210 1.00 62.25 C +ATOM 2246 C ILE B 297 -45.336 82.068 37.894 1.00 61.17 C +ATOM 2247 O ILE B 297 -46.509 82.380 37.726 1.00 61.99 O +ATOM 2248 CB ILE B 297 -44.203 82.493 40.094 1.00 63.00 C +ATOM 2249 CG1 ILE B 297 -43.821 81.886 41.449 1.00 64.71 C +ATOM 2250 CG2 ILE B 297 -45.106 83.688 40.293 1.00 61.95 C +ATOM 2251 CD1 ILE B 297 -42.957 82.787 42.325 1.00 66.41 C +ATOM 2252 N THR B 298 -44.409 82.210 36.947 1.00 60.49 N +ATOM 2253 CA THR B 298 -44.704 82.852 35.661 1.00 58.91 C +ATOM 2254 C THR B 298 -44.751 81.980 34.409 1.00 58.56 C +ATOM 2255 O THR B 298 -45.161 82.451 33.345 1.00 57.31 O +ATOM 2256 CB THR B 298 -43.709 83.985 35.375 1.00 59.30 C +ATOM 2257 OG1 THR B 298 -42.380 83.451 35.325 1.00 61.52 O +ATOM 2258 CG2 THR B 298 -43.780 85.049 36.458 1.00 59.53 C +ATOM 2259 N GLY B 299 -44.286 80.738 34.514 1.00 59.25 N +ATOM 2260 CA GLY B 299 -44.287 79.842 33.364 1.00 59.43 C +ATOM 2261 C GLY B 299 -43.161 80.070 32.360 1.00 58.79 C +ATOM 2262 O GLY B 299 -43.009 79.280 31.427 1.00 59.46 O +ATOM 2263 N LYS B 300 -42.386 81.143 32.550 1.00 57.59 N +ATOM 2264 CA LYS B 300 -41.261 81.499 31.678 1.00 55.62 C +ATOM 2265 C LYS B 300 -40.122 80.484 31.746 1.00 52.38 C +ATOM 2266 O LYS B 300 -39.775 80.001 32.820 1.00 51.53 O +ATOM 2267 CB LYS B 300 -40.682 82.863 32.074 1.00 59.11 C +ATOM 2268 CG LYS B 300 -41.612 84.055 31.916 1.00 64.39 C +ATOM 2269 CD LYS B 300 -41.139 85.257 32.780 1.00 68.45 C +ATOM 2270 CE LYS B 300 -39.779 85.837 32.347 1.00 68.64 C +ATOM 2271 NZ LYS B 300 -39.358 87.005 33.190 1.00 65.83 N +ATOM 2272 N VAL B 301 -39.527 80.183 30.598 1.00 48.37 N +ATOM 2273 CA VAL B 301 -38.411 79.258 30.546 1.00 45.91 C +ATOM 2274 C VAL B 301 -37.177 80.050 30.132 1.00 43.09 C +ATOM 2275 O VAL B 301 -37.248 80.935 29.284 1.00 45.33 O +ATOM 2276 CB VAL B 301 -38.666 78.114 29.553 1.00 47.73 C +ATOM 2277 CG1 VAL B 301 -37.481 77.161 29.533 1.00 48.06 C +ATOM 2278 CG2 VAL B 301 -39.931 77.365 29.935 1.00 47.52 C +ATOM 2279 N ALA B 302 -36.052 79.754 30.761 1.00 39.80 N +ATOM 2280 CA ALA B 302 -34.810 80.446 30.463 1.00 37.55 C +ATOM 2281 C ALA B 302 -34.139 79.968 29.183 1.00 36.09 C +ATOM 2282 O ALA B 302 -34.290 78.821 28.779 1.00 37.24 O +ATOM 2283 CB ALA B 302 -33.849 80.291 31.624 1.00 36.89 C +ATOM 2284 N SER B 303 -33.452 80.875 28.509 1.00 34.41 N +ATOM 2285 CA SER B 303 -32.706 80.518 27.311 1.00 34.39 C +ATOM 2286 C SER B 303 -31.261 80.641 27.759 1.00 35.54 C +ATOM 2287 O SER B 303 -30.898 81.613 28.424 1.00 38.70 O +ATOM 2288 CB SER B 303 -32.961 81.498 26.165 1.00 29.68 C +ATOM 2289 OG SER B 303 -34.285 81.408 25.704 1.00 30.86 O +ATOM 2290 N PHE B 304 -30.443 79.644 27.475 1.00 34.55 N +ATOM 2291 CA PHE B 304 -29.053 79.743 27.879 1.00 32.86 C +ATOM 2292 C PHE B 304 -28.129 79.478 26.710 1.00 33.30 C +ATOM 2293 O PHE B 304 -28.570 79.129 25.610 1.00 33.50 O +ATOM 2294 CB PHE B 304 -28.736 78.817 29.064 1.00 33.96 C +ATOM 2295 CG PHE B 304 -28.794 77.358 28.736 1.00 35.26 C +ATOM 2296 CD1 PHE B 304 -27.673 76.704 28.227 1.00 35.60 C +ATOM 2297 CD2 PHE B 304 -29.975 76.640 28.904 1.00 33.79 C +ATOM 2298 CE1 PHE B 304 -27.732 75.356 27.891 1.00 35.49 C +ATOM 2299 CE2 PHE B 304 -30.041 75.293 28.571 1.00 33.95 C +ATOM 2300 CZ PHE B 304 -28.917 74.649 28.062 1.00 34.87 C +ATOM 2301 N ALA B 305 -26.845 79.704 26.952 1.00 33.51 N +ATOM 2302 CA ALA B 305 -25.803 79.499 25.953 1.00 32.83 C +ATOM 2303 C ALA B 305 -24.524 79.249 26.719 1.00 32.17 C +ATOM 2304 O ALA B 305 -24.254 79.906 27.730 1.00 33.63 O +ATOM 2305 CB ALA B 305 -25.645 80.728 25.073 1.00 28.01 C +ATOM 2306 N THR B 306 -23.775 78.249 26.280 1.00 30.82 N +ATOM 2307 CA THR B 306 -22.524 77.925 26.924 1.00 28.35 C +ATOM 2308 C THR B 306 -21.495 77.637 25.877 1.00 29.13 C +ATOM 2309 O THR B 306 -21.794 77.114 24.805 1.00 29.97 O +ATOM 2310 CB THR B 306 -22.631 76.721 27.879 1.00 27.14 C +ATOM 2311 OG1 THR B 306 -21.403 76.599 28.609 1.00 27.77 O +ATOM 2312 CG2 THR B 306 -22.883 75.440 27.119 1.00 22.63 C +ATOM 2313 N SER B 307 -20.276 78.031 26.181 1.00 30.52 N +ATOM 2314 CA SER B 307 -19.187 77.816 25.274 1.00 32.12 C +ATOM 2315 C SER B 307 -18.045 77.286 26.096 1.00 33.67 C +ATOM 2316 O SER B 307 -17.832 77.721 27.228 1.00 33.50 O +ATOM 2317 CB SER B 307 -18.780 79.124 24.624 1.00 32.41 C +ATOM 2318 OG SER B 307 -17.737 78.889 23.701 1.00 38.61 O +ATOM 2319 N PHE B 308 -17.332 76.318 25.538 1.00 34.63 N +ATOM 2320 CA PHE B 308 -16.190 75.742 26.216 1.00 34.75 C +ATOM 2321 C PHE B 308 -15.288 75.035 25.231 1.00 36.14 C +ATOM 2322 O PHE B 308 -15.685 74.762 24.090 1.00 36.52 O +ATOM 2323 CB PHE B 308 -16.626 74.795 27.347 1.00 36.70 C +ATOM 2324 CG PHE B 308 -17.510 73.649 26.906 1.00 38.36 C +ATOM 2325 CD1 PHE B 308 -16.958 72.446 26.460 1.00 38.58 C +ATOM 2326 CD2 PHE B 308 -18.896 73.757 26.972 1.00 40.05 C +ATOM 2327 CE1 PHE B 308 -17.769 71.372 26.086 1.00 35.61 C +ATOM 2328 CE2 PHE B 308 -19.719 72.678 26.598 1.00 38.81 C +ATOM 2329 CZ PHE B 308 -19.145 71.488 26.155 1.00 36.55 C +ATOM 2330 N SER B 309 -14.060 74.777 25.671 1.00 36.90 N +ATOM 2331 CA SER B 309 -13.059 74.097 24.849 1.00 35.64 C +ATOM 2332 C SER B 309 -12.507 72.918 25.630 1.00 35.60 C +ATOM 2333 O SER B 309 -12.183 73.045 26.813 1.00 36.35 O +ATOM 2334 CB SER B 309 -11.927 75.057 24.498 1.00 34.21 C +ATOM 2335 OG SER B 309 -12.435 76.233 23.892 1.00 36.66 O +ATOM 2336 N PHE B 310 -12.424 71.764 24.985 1.00 34.35 N +ATOM 2337 CA PHE B 310 -11.915 70.596 25.674 1.00 34.52 C +ATOM 2338 C PHE B 310 -10.977 69.801 24.808 1.00 35.56 C +ATOM 2339 O PHE B 310 -10.859 70.045 23.606 1.00 34.78 O +ATOM 2340 CB PHE B 310 -13.056 69.702 26.183 1.00 33.69 C +ATOM 2341 CG PHE B 310 -13.818 69.000 25.101 1.00 32.76 C +ATOM 2342 CD1 PHE B 310 -14.879 69.627 24.465 1.00 34.32 C +ATOM 2343 CD2 PHE B 310 -13.500 67.695 24.745 1.00 32.83 C +ATOM 2344 CE1 PHE B 310 -15.626 68.953 23.495 1.00 36.75 C +ATOM 2345 CE2 PHE B 310 -14.236 67.009 23.778 1.00 34.72 C +ATOM 2346 CZ PHE B 310 -15.300 67.638 23.150 1.00 36.00 C +ATOM 2347 N VAL B 311 -10.300 68.856 25.451 1.00 37.83 N +ATOM 2348 CA VAL B 311 -9.337 67.975 24.807 1.00 38.72 C +ATOM 2349 C VAL B 311 -9.529 66.568 25.339 1.00 41.26 C +ATOM 2350 O VAL B 311 -9.755 66.375 26.545 1.00 42.99 O +ATOM 2351 CB VAL B 311 -7.883 68.352 25.176 1.00 36.14 C +ATOM 2352 CG1 VAL B 311 -6.913 67.454 24.421 1.00 35.36 C +ATOM 2353 CG2 VAL B 311 -7.613 69.819 24.903 1.00 35.92 C +ATOM 2354 N VAL B 312 -9.444 65.592 24.444 1.00 42.63 N +ATOM 2355 CA VAL B 312 -9.543 64.191 24.832 1.00 44.89 C +ATOM 2356 C VAL B 312 -8.350 63.510 24.177 1.00 47.33 C +ATOM 2357 O VAL B 312 -8.313 63.345 22.951 1.00 47.73 O +ATOM 2358 CB VAL B 312 -10.873 63.539 24.383 1.00 44.22 C +ATOM 2359 CG1 VAL B 312 -10.784 62.026 24.492 1.00 44.39 C +ATOM 2360 CG2 VAL B 312 -12.014 64.031 25.259 1.00 42.43 C +ATOM 2361 N LYS B 313 -7.342 63.201 24.995 1.00 50.01 N +ATOM 2362 CA LYS B 313 -6.123 62.560 24.517 1.00 52.37 C +ATOM 2363 C LYS B 313 -5.996 61.108 24.961 1.00 54.71 C +ATOM 2364 O LYS B 313 -6.002 60.818 26.159 1.00 55.44 O +ATOM 2365 CB LYS B 313 -4.897 63.343 24.975 1.00 51.45 C +ATOM 2366 CG LYS B 313 -3.593 62.751 24.475 1.00 53.78 C +ATOM 2367 CD LYS B 313 -2.416 63.639 24.836 1.00 56.50 C +ATOM 2368 CE LYS B 313 -1.104 63.078 24.289 1.00 59.12 C +ATOM 2369 NZ LYS B 313 0.066 63.987 24.535 1.00 59.59 N +ATOM 2370 N ALA B 314 -5.879 60.209 23.984 1.00 56.61 N +ATOM 2371 CA ALA B 314 -5.736 58.776 24.233 1.00 58.23 C +ATOM 2372 C ALA B 314 -4.300 58.359 23.952 1.00 60.74 C +ATOM 2373 O ALA B 314 -3.665 58.872 23.022 1.00 62.04 O +ATOM 2374 CB ALA B 314 -6.693 57.983 23.348 1.00 54.58 C +ATOM 2375 N ASP B 315 -3.772 57.466 24.786 1.00 63.08 N +ATOM 2376 CA ASP B 315 -2.409 56.971 24.606 1.00 66.79 C +ATOM 2377 C ASP B 315 -2.410 56.107 23.355 1.00 68.22 C +ATOM 2378 O ASP B 315 -1.529 56.232 22.497 1.00 68.17 O +ATOM 2379 CB ASP B 315 -1.970 56.152 25.818 1.00 67.49 C +ATOM 2380 CG ASP B 315 -1.973 56.962 27.097 1.00 68.34 C +ATOM 2381 OD1 ASP B 315 -1.559 58.143 27.065 1.00 68.66 O +ATOM 2382 OD2 ASP B 315 -2.394 56.416 28.136 1.00 68.51 O +ATOM 2383 N LYS B 316 -3.418 55.237 23.260 1.00 69.34 N +ATOM 2384 CA LYS B 316 -3.594 54.369 22.099 1.00 70.26 C +ATOM 2385 C LYS B 316 -4.315 55.174 21.024 1.00 69.60 C +ATOM 2386 O LYS B 316 -4.338 56.406 21.055 1.00 69.54 O +ATOM 2387 CB LYS B 316 -4.439 53.133 22.446 1.00 71.61 C +ATOM 2388 CG LYS B 316 -3.654 51.911 22.913 1.00 73.69 C +ATOM 2389 CD LYS B 316 -3.009 52.137 24.272 1.00 78.12 C +ATOM 2390 CE LYS B 316 -2.401 50.850 24.828 1.00 78.93 C +ATOM 2391 NZ LYS B 316 -1.675 51.077 26.114 1.00 78.78 N +ATOM 2392 N SER B 317 -4.909 54.467 20.074 1.00 68.90 N +ATOM 2393 CA SER B 317 -5.642 55.106 18.995 1.00 67.93 C +ATOM 2394 C SER B 317 -7.099 55.286 19.417 1.00 67.00 C +ATOM 2395 O SER B 317 -7.796 56.153 18.905 1.00 66.91 O +ATOM 2396 CB SER B 317 -5.554 54.253 17.721 1.00 67.87 C +ATOM 2397 OG SER B 317 -6.103 52.958 17.928 1.00 67.99 O +ATOM 2398 N ASP B 318 -7.547 54.453 20.349 1.00 66.90 N +ATOM 2399 CA ASP B 318 -8.916 54.510 20.842 1.00 66.29 C +ATOM 2400 C ASP B 318 -8.909 54.832 22.334 1.00 64.78 C +ATOM 2401 O ASP B 318 -7.882 54.679 23.006 1.00 66.05 O +ATOM 2402 CB ASP B 318 -9.626 53.178 20.582 1.00 68.38 C +ATOM 2403 CG ASP B 318 -10.964 53.360 19.886 1.00 71.82 C +ATOM 2404 OD1 ASP B 318 -10.969 53.528 18.648 1.00 72.22 O +ATOM 2405 OD2 ASP B 318 -12.009 53.341 20.574 1.00 74.09 O +ATOM 2406 N GLY B 319 -10.049 55.290 22.844 1.00 62.45 N +ATOM 2407 CA GLY B 319 -10.141 55.635 24.254 1.00 58.53 C +ATOM 2408 C GLY B 319 -11.539 55.542 24.838 1.00 55.94 C +ATOM 2409 O GLY B 319 -12.519 55.350 24.115 1.00 56.62 O +ATOM 2410 N VAL B 320 -11.628 55.671 26.158 1.00 52.67 N +ATOM 2411 CA VAL B 320 -12.904 55.602 26.866 1.00 51.90 C +ATOM 2412 C VAL B 320 -12.919 56.606 28.032 1.00 51.86 C +ATOM 2413 O VAL B 320 -11.860 56.984 28.532 1.00 51.60 O +ATOM 2414 CB VAL B 320 -13.167 54.170 27.413 1.00 51.99 C +ATOM 2415 CG1 VAL B 320 -13.154 53.142 26.282 1.00 48.91 C +ATOM 2416 CG2 VAL B 320 -12.150 53.814 28.498 1.00 51.69 C +ATOM 2417 N ASP B 321 -14.102 57.033 28.487 1.00 51.94 N +ATOM 2418 CA ASP B 321 -15.409 56.619 27.952 1.00 51.94 C +ATOM 2419 C ASP B 321 -16.168 57.763 27.298 1.00 51.28 C +ATOM 2420 O ASP B 321 -17.098 57.532 26.509 1.00 50.73 O +ATOM 2421 CB ASP B 321 -16.299 56.085 29.073 1.00 53.82 C +ATOM 2422 CG ASP B 321 -16.226 54.597 29.213 1.00 57.06 C +ATOM 2423 OD1 ASP B 321 -16.823 53.898 28.368 1.00 58.94 O +ATOM 2424 OD2 ASP B 321 -15.585 54.125 30.172 1.00 58.78 O +ATOM 2425 N GLY B 322 -15.818 58.985 27.694 1.00 49.20 N +ATOM 2426 CA GLY B 322 -16.478 60.153 27.162 1.00 46.76 C +ATOM 2427 C GLY B 322 -16.607 61.299 28.149 1.00 46.98 C +ATOM 2428 O GLY B 322 -16.312 61.180 29.349 1.00 47.60 O +ATOM 2429 N LEU B 323 -17.098 62.415 27.624 1.00 45.57 N +ATOM 2430 CA LEU B 323 -17.289 63.648 28.376 1.00 41.52 C +ATOM 2431 C LEU B 323 -18.749 64.086 28.245 1.00 38.28 C +ATOM 2432 O LEU B 323 -19.422 63.733 27.284 1.00 37.53 O +ATOM 2433 CB LEU B 323 -16.392 64.713 27.764 1.00 42.33 C +ATOM 2434 CG LEU B 323 -16.395 66.061 28.452 1.00 44.14 C +ATOM 2435 CD1 LEU B 323 -15.688 65.898 29.783 1.00 46.10 C +ATOM 2436 CD2 LEU B 323 -15.694 67.095 27.580 1.00 44.24 C +ATOM 2437 N ALA B 324 -19.233 64.878 29.189 1.00 35.53 N +ATOM 2438 CA ALA B 324 -20.611 65.333 29.116 1.00 35.29 C +ATOM 2439 C ALA B 324 -20.873 66.661 29.797 1.00 37.02 C +ATOM 2440 O ALA B 324 -20.330 66.955 30.868 1.00 38.68 O +ATOM 2441 CB ALA B 324 -21.548 64.287 29.690 1.00 31.35 C +ATOM 2442 N PHE B 325 -21.655 67.497 29.130 1.00 37.40 N +ATOM 2443 CA PHE B 325 -22.045 68.759 29.728 1.00 36.79 C +ATOM 2444 C PHE B 325 -23.467 68.478 30.184 1.00 35.94 C +ATOM 2445 O PHE B 325 -24.258 67.909 29.419 1.00 36.02 O +ATOM 2446 CB PHE B 325 -22.039 69.890 28.717 1.00 36.64 C +ATOM 2447 CG PHE B 325 -22.704 71.121 29.224 1.00 36.16 C +ATOM 2448 CD1 PHE B 325 -22.063 71.942 30.144 1.00 35.68 C +ATOM 2449 CD2 PHE B 325 -24.001 71.430 28.827 1.00 35.54 C +ATOM 2450 CE1 PHE B 325 -22.712 73.060 30.670 1.00 37.33 C +ATOM 2451 CE2 PHE B 325 -24.658 72.538 29.343 1.00 34.31 C +ATOM 2452 CZ PHE B 325 -24.016 73.358 30.266 1.00 35.59 C +ATOM 2453 N PHE B 326 -23.825 68.917 31.387 1.00 34.39 N +ATOM 2454 CA PHE B 326 -25.162 68.596 31.861 1.00 34.92 C +ATOM 2455 C PHE B 326 -25.847 69.568 32.800 1.00 35.59 C +ATOM 2456 O PHE B 326 -25.212 70.396 33.471 1.00 34.00 O +ATOM 2457 CB PHE B 326 -25.120 67.234 32.565 1.00 35.19 C +ATOM 2458 CG PHE B 326 -24.398 67.266 33.891 1.00 35.00 C +ATOM 2459 CD1 PHE B 326 -23.008 67.186 33.954 1.00 34.36 C +ATOM 2460 CD2 PHE B 326 -25.109 67.444 35.076 1.00 36.71 C +ATOM 2461 CE1 PHE B 326 -22.347 67.293 35.177 1.00 35.27 C +ATOM 2462 CE2 PHE B 326 -24.456 67.553 36.299 1.00 35.61 C +ATOM 2463 CZ PHE B 326 -23.074 67.477 36.347 1.00 35.50 C +ATOM 2464 N LEU B 327 -27.166 69.390 32.867 1.00 36.16 N +ATOM 2465 CA LEU B 327 -28.042 70.143 33.753 1.00 35.82 C +ATOM 2466 C LEU B 327 -28.726 69.088 34.611 1.00 35.94 C +ATOM 2467 O LEU B 327 -29.324 68.147 34.090 1.00 36.19 O +ATOM 2468 CB LEU B 327 -29.102 70.920 32.982 1.00 34.01 C +ATOM 2469 CG LEU B 327 -28.566 72.115 32.219 1.00 34.81 C +ATOM 2470 CD1 LEU B 327 -28.233 71.692 30.800 1.00 36.43 C +ATOM 2471 CD2 LEU B 327 -29.609 73.208 32.228 1.00 34.49 C +ATOM 2472 N ALA B 328 -28.596 69.226 35.923 1.00 36.19 N +ATOM 2473 CA ALA B 328 -29.191 68.290 36.863 1.00 35.05 C +ATOM 2474 C ALA B 328 -29.814 69.089 37.992 1.00 35.42 C +ATOM 2475 O ALA B 328 -29.587 70.292 38.103 1.00 34.78 O +ATOM 2476 CB ALA B 328 -28.128 67.364 37.400 1.00 35.33 C +ATOM 2477 N PRO B 329 -30.645 68.446 38.824 1.00 36.80 N +ATOM 2478 CA PRO B 329 -31.273 69.161 39.939 1.00 38.28 C +ATOM 2479 C PRO B 329 -30.200 69.809 40.796 1.00 40.16 C +ATOM 2480 O PRO B 329 -29.083 69.299 40.864 1.00 42.62 O +ATOM 2481 CB PRO B 329 -31.994 68.048 40.683 1.00 35.48 C +ATOM 2482 CG PRO B 329 -32.422 67.156 39.566 1.00 36.33 C +ATOM 2483 CD PRO B 329 -31.161 67.070 38.735 1.00 37.39 C +ATOM 2484 N ALA B 330 -30.527 70.953 41.390 1.00 42.29 N +ATOM 2485 CA ALA B 330 -29.601 71.706 42.233 1.00 43.60 C +ATOM 2486 C ALA B 330 -28.856 70.831 43.226 1.00 46.05 C +ATOM 2487 O ALA B 330 -29.458 70.098 44.008 1.00 44.36 O +ATOM 2488 CB ALA B 330 -30.338 72.811 42.959 1.00 43.30 C +ATOM 2489 N ASN B 331 -27.530 70.890 43.145 1.00 51.19 N +ATOM 2490 CA ASN B 331 -26.635 70.121 44.012 1.00 55.64 C +ATOM 2491 C ASN B 331 -26.841 68.607 43.939 1.00 56.36 C +ATOM 2492 O ASN B 331 -26.904 67.924 44.957 1.00 56.60 O +ATOM 2493 CB ASN B 331 -26.724 70.627 45.457 1.00 59.57 C +ATOM 2494 CG ASN B 331 -26.403 72.120 45.573 1.00 64.55 C +ATOM 2495 OD1 ASN B 331 -25.665 72.686 44.753 1.00 67.43 O +ATOM 2496 ND2 ASN B 331 -26.972 72.765 46.583 1.00 64.93 N +ATOM 2497 N SER B 332 -26.940 68.099 42.715 1.00 57.19 N +ATOM 2498 CA SER B 332 -27.116 66.675 42.465 1.00 58.51 C +ATOM 2499 C SER B 332 -25.841 65.930 42.875 1.00 59.02 C +ATOM 2500 O SER B 332 -24.726 66.431 42.701 1.00 58.07 O +ATOM 2501 CB SER B 332 -27.405 66.445 40.968 1.00 58.25 C +ATOM 2502 OG SER B 332 -27.248 65.087 40.577 1.00 60.02 O +ATOM 2503 N GLN B 333 -26.018 64.748 43.453 1.00 59.35 N +ATOM 2504 CA GLN B 333 -24.895 63.921 43.860 1.00 59.66 C +ATOM 2505 C GLN B 333 -24.695 62.841 42.810 1.00 58.11 C +ATOM 2506 O GLN B 333 -25.611 62.539 42.052 1.00 58.84 O +ATOM 2507 CB GLN B 333 -25.192 63.270 45.209 1.00 63.58 C +ATOM 2508 CG GLN B 333 -25.364 64.258 46.343 1.00 68.90 C +ATOM 2509 CD GLN B 333 -24.106 65.077 46.601 1.00 72.55 C +ATOM 2510 OE1 GLN B 333 -23.103 64.951 45.892 1.00 74.16 O +ATOM 2511 NE2 GLN B 333 -24.155 65.922 47.623 1.00 75.13 N +ATOM 2512 N ILE B 334 -23.499 62.269 42.743 1.00 56.81 N +ATOM 2513 CA ILE B 334 -23.254 61.206 41.781 1.00 55.87 C +ATOM 2514 C ILE B 334 -24.121 60.006 42.157 1.00 58.70 C +ATOM 2515 O ILE B 334 -23.963 59.431 43.235 1.00 59.92 O +ATOM 2516 CB ILE B 334 -21.781 60.779 41.764 1.00 53.12 C +ATOM 2517 CG1 ILE B 334 -20.911 61.937 41.279 1.00 52.35 C +ATOM 2518 CG2 ILE B 334 -21.599 59.566 40.870 1.00 51.24 C +ATOM 2519 CD1 ILE B 334 -19.445 61.594 41.142 1.00 49.57 C +ATOM 2520 N PRO B 335 -25.065 59.630 41.280 1.00 60.59 N +ATOM 2521 CA PRO B 335 -25.984 58.505 41.494 1.00 61.07 C +ATOM 2522 C PRO B 335 -25.247 57.276 41.992 1.00 62.10 C +ATOM 2523 O PRO B 335 -24.187 56.922 41.470 1.00 62.00 O +ATOM 2524 CB PRO B 335 -26.556 58.266 40.101 1.00 60.91 C +ATOM 2525 CG PRO B 335 -26.613 59.637 39.537 1.00 62.85 C +ATOM 2526 CD PRO B 335 -25.276 60.222 39.946 1.00 62.51 C +ATOM 2527 N SER B 336 -25.803 56.649 43.023 1.00 63.78 N +ATOM 2528 CA SER B 336 -25.212 55.451 43.609 1.00 64.54 C +ATOM 2529 C SER B 336 -25.110 54.334 42.575 1.00 63.70 C +ATOM 2530 O SER B 336 -26.050 54.106 41.789 1.00 63.69 O +ATOM 2531 CB SER B 336 -26.049 54.976 44.797 1.00 65.53 C +ATOM 2532 OG SER B 336 -25.504 53.791 45.346 1.00 69.28 O +ATOM 2533 N GLY B 337 -23.961 53.658 42.574 1.00 61.30 N +ATOM 2534 CA GLY B 337 -23.735 52.570 41.638 1.00 59.93 C +ATOM 2535 C GLY B 337 -23.748 53.012 40.186 1.00 59.28 C +ATOM 2536 O GLY B 337 -24.442 52.432 39.343 1.00 57.13 O +ATOM 2537 N SER B 338 -23.006 54.074 39.900 1.00 60.29 N +ATOM 2538 CA SER B 338 -22.920 54.589 38.541 1.00 61.21 C +ATOM 2539 C SER B 338 -21.738 53.911 37.853 1.00 61.84 C +ATOM 2540 O SER B 338 -21.109 53.022 38.423 1.00 63.30 O +ATOM 2541 CB SER B 338 -22.733 56.108 38.556 1.00 60.07 C +ATOM 2542 OG SER B 338 -23.135 56.679 37.321 1.00 58.41 O +ATOM 2543 N SER B 339 -21.453 54.306 36.620 1.00 61.32 N +ATOM 2544 CA SER B 339 -20.342 53.719 35.884 1.00 61.95 C +ATOM 2545 C SER B 339 -19.862 54.696 34.827 1.00 61.89 C +ATOM 2546 O SER B 339 -20.603 55.598 34.431 1.00 62.51 O +ATOM 2547 CB SER B 339 -20.767 52.410 35.221 1.00 61.90 C +ATOM 2548 OG SER B 339 -21.774 52.641 34.251 1.00 60.16 O +ATOM 2549 N ALA B 340 -18.629 54.499 34.367 1.00 60.55 N +ATOM 2550 CA ALA B 340 -18.025 55.358 33.358 1.00 58.90 C +ATOM 2551 C ALA B 340 -18.913 55.553 32.125 1.00 57.83 C +ATOM 2552 O ALA B 340 -19.000 56.657 31.589 1.00 58.81 O +ATOM 2553 CB ALA B 340 -16.697 54.804 32.958 1.00 58.70 C +ATOM 2554 N GLY B 341 -19.584 54.490 31.693 1.00 54.81 N +ATOM 2555 CA GLY B 341 -20.454 54.600 30.537 1.00 52.43 C +ATOM 2556 C GLY B 341 -21.693 55.458 30.755 1.00 51.18 C +ATOM 2557 O GLY B 341 -22.389 55.798 29.793 1.00 52.82 O +ATOM 2558 N MET B 342 -21.994 55.779 32.013 1.00 49.80 N +ATOM 2559 CA MET B 342 -23.160 56.600 32.352 1.00 48.30 C +ATOM 2560 C MET B 342 -22.710 57.989 32.832 1.00 46.84 C +ATOM 2561 O MET B 342 -23.486 58.757 33.411 1.00 46.90 O +ATOM 2562 CB MET B 342 -24.037 55.876 33.387 1.00 48.76 C +ATOM 2563 CG MET B 342 -24.469 54.478 32.921 1.00 50.29 C +ATOM 2564 SD MET B 342 -25.566 53.550 34.037 1.00 52.32 S +ATOM 2565 CE MET B 342 -24.454 53.300 35.501 1.00 56.48 C +ATOM 2566 N PHE B 343 -21.438 58.282 32.568 1.00 44.12 N +ATOM 2567 CA PHE B 343 -20.777 59.544 32.892 1.00 43.28 C +ATOM 2568 C PHE B 343 -21.073 60.126 34.259 1.00 43.17 C +ATOM 2569 O PHE B 343 -20.979 61.338 34.454 1.00 43.04 O +ATOM 2570 CB PHE B 343 -21.079 60.581 31.810 1.00 43.02 C +ATOM 2571 CG PHE B 343 -20.924 60.054 30.411 1.00 43.48 C +ATOM 2572 CD1 PHE B 343 -19.658 59.773 29.892 1.00 44.33 C +ATOM 2573 CD2 PHE B 343 -22.045 59.818 29.619 1.00 42.94 C +ATOM 2574 CE1 PHE B 343 -19.509 59.263 28.603 1.00 44.76 C +ATOM 2575 CE2 PHE B 343 -21.912 59.310 28.331 1.00 44.79 C +ATOM 2576 CZ PHE B 343 -20.642 59.030 27.819 1.00 45.92 C +ATOM 2577 N GLY B 344 -21.414 59.252 35.205 1.00 44.49 N +ATOM 2578 CA GLY B 344 -21.720 59.679 36.563 1.00 45.38 C +ATOM 2579 C GLY B 344 -23.031 60.431 36.674 1.00 46.22 C +ATOM 2580 O GLY B 344 -23.246 61.186 37.629 1.00 45.31 O +ATOM 2581 N LEU B 345 -23.915 60.210 35.703 1.00 46.86 N +ATOM 2582 CA LEU B 345 -25.206 60.885 35.678 1.00 48.45 C +ATOM 2583 C LEU B 345 -26.375 59.923 35.862 1.00 50.13 C +ATOM 2584 O LEU B 345 -27.451 60.334 36.301 1.00 51.16 O +ATOM 2585 CB LEU B 345 -25.374 61.662 34.359 1.00 45.65 C +ATOM 2586 CG LEU B 345 -24.238 62.591 33.903 1.00 42.71 C +ATOM 2587 CD1 LEU B 345 -24.548 63.131 32.530 1.00 38.88 C +ATOM 2588 CD2 LEU B 345 -24.028 63.735 34.889 1.00 41.85 C +ATOM 2589 N PHE B 346 -26.164 58.646 35.550 1.00 52.23 N +ATOM 2590 CA PHE B 346 -27.238 57.663 35.673 1.00 55.57 C +ATOM 2591 C PHE B 346 -26.924 56.427 36.519 1.00 58.30 C +ATOM 2592 O PHE B 346 -25.799 55.922 36.521 1.00 57.67 O +ATOM 2593 CB PHE B 346 -27.717 57.230 34.285 1.00 53.91 C +ATOM 2594 CG PHE B 346 -28.194 58.368 33.429 1.00 53.57 C +ATOM 2595 CD1 PHE B 346 -29.468 58.902 33.602 1.00 54.15 C +ATOM 2596 CD2 PHE B 346 -27.362 58.919 32.457 1.00 52.32 C +ATOM 2597 CE1 PHE B 346 -29.905 59.974 32.821 1.00 53.22 C +ATOM 2598 CE2 PHE B 346 -27.788 59.986 31.674 1.00 51.29 C +ATOM 2599 CZ PHE B 346 -29.062 60.513 31.855 1.00 52.68 C +ATOM 2600 N SER B 347 -27.948 55.954 37.230 1.00 62.76 N +ATOM 2601 CA SER B 347 -27.873 54.774 38.099 1.00 64.32 C +ATOM 2602 C SER B 347 -28.099 53.499 37.255 1.00 65.65 C +ATOM 2603 O SER B 347 -27.596 52.434 37.605 1.00 65.20 O +ATOM 2604 CB SER B 347 -28.947 54.889 39.206 1.00 65.54 C +ATOM 2605 OG SER B 347 -28.497 54.428 40.470 1.00 63.70 O +ATOM 2606 N SER B 348 -28.841 53.626 36.147 1.00 66.29 N +ATOM 2607 CA SER B 348 -29.153 52.511 35.233 1.00 68.45 C +ATOM 2608 C SER B 348 -29.427 52.994 33.798 1.00 69.08 C +ATOM 2609 O SER B 348 -29.362 54.186 33.513 1.00 70.67 O +ATOM 2610 CB SER B 348 -30.375 51.727 35.724 1.00 68.87 C +ATOM 2611 OG SER B 348 -31.582 52.385 35.362 1.00 68.41 O +ATOM 2612 N SER B 349 -29.806 52.073 32.913 1.00 70.78 N +ATOM 2613 CA SER B 349 -30.069 52.419 31.511 1.00 73.22 C +ATOM 2614 C SER B 349 -31.532 52.694 31.147 1.00 75.75 C +ATOM 2615 O SER B 349 -31.903 52.652 29.967 1.00 75.07 O +ATOM 2616 CB SER B 349 -29.511 51.335 30.582 1.00 72.47 C +ATOM 2617 OG SER B 349 -30.209 50.112 30.748 1.00 71.98 O +ATOM 2618 N ASP B 350 -32.350 52.993 32.154 1.00 79.01 N +ATOM 2619 CA ASP B 350 -33.767 53.275 31.939 1.00 82.13 C +ATOM 2620 C ASP B 350 -34.024 54.727 31.586 1.00 82.30 C +ATOM 2621 O ASP B 350 -33.128 55.564 31.679 1.00 83.56 O +ATOM 2622 CB ASP B 350 -34.578 52.933 33.190 1.00 86.39 C +ATOM 2623 CG ASP B 350 -34.532 51.460 33.530 1.00 92.12 C +ATOM 2624 OD1 ASP B 350 -34.686 50.624 32.607 1.00 94.21 O +ATOM 2625 OD2 ASP B 350 -34.343 51.139 34.725 1.00 95.43 O +ATOM 2626 N SER B 351 -35.266 55.013 31.205 1.00 82.07 N +ATOM 2627 CA SER B 351 -35.694 56.362 30.851 1.00 82.49 C +ATOM 2628 C SER B 351 -36.673 56.901 31.911 1.00 82.43 C +ATOM 2629 O SER B 351 -37.817 57.243 31.607 1.00 83.46 O +ATOM 2630 CB SER B 351 -36.345 56.357 29.462 1.00 82.74 C +ATOM 2631 OG SER B 351 -36.703 57.668 29.056 1.00 82.92 O +ATOM 2632 N LYS B 352 -36.203 56.983 33.156 1.00 81.95 N +ATOM 2633 CA LYS B 352 -37.014 57.462 34.276 1.00 81.28 C +ATOM 2634 C LYS B 352 -37.058 58.983 34.370 1.00 79.34 C +ATOM 2635 O LYS B 352 -36.026 59.634 34.532 1.00 79.88 O +ATOM 2636 CB LYS B 352 -36.492 56.874 35.593 1.00 83.80 C +ATOM 2637 CG LYS B 352 -36.495 55.350 35.615 1.00 87.97 C +ATOM 2638 CD LYS B 352 -35.908 54.773 36.900 1.00 91.11 C +ATOM 2639 CE LYS B 352 -35.945 53.245 36.856 1.00 92.56 C +ATOM 2640 NZ LYS B 352 -35.436 52.596 38.098 1.00 93.23 N +ATOM 2641 N SER B 353 -38.263 59.540 34.304 1.00 76.64 N +ATOM 2642 CA SER B 353 -38.450 60.988 34.380 1.00 73.72 C +ATOM 2643 C SER B 353 -37.954 61.562 35.700 1.00 70.57 C +ATOM 2644 O SER B 353 -37.825 62.777 35.846 1.00 70.27 O +ATOM 2645 CB SER B 353 -39.926 61.345 34.200 1.00 74.30 C +ATOM 2646 OG SER B 353 -40.701 60.889 35.294 1.00 73.49 O +ATOM 2647 N SER B 354 -37.682 60.675 36.652 1.00 68.30 N +ATOM 2648 CA SER B 354 -37.205 61.054 37.974 1.00 67.42 C +ATOM 2649 C SER B 354 -35.753 61.504 37.967 1.00 66.09 C +ATOM 2650 O SER B 354 -35.340 62.273 38.835 1.00 66.12 O +ATOM 2651 CB SER B 354 -37.375 59.890 38.954 1.00 67.24 C +ATOM 2652 OG SER B 354 -36.655 58.742 38.527 1.00 68.73 O +ATOM 2653 N ASN B 355 -34.986 61.018 36.994 1.00 64.77 N +ATOM 2654 CA ASN B 355 -33.574 61.374 36.870 1.00 63.78 C +ATOM 2655 C ASN B 355 -33.406 62.883 36.749 1.00 62.48 C +ATOM 2656 O ASN B 355 -32.446 63.456 37.274 1.00 64.08 O +ATOM 2657 CB ASN B 355 -32.955 60.693 35.649 1.00 63.95 C +ATOM 2658 CG ASN B 355 -33.047 59.188 35.718 1.00 63.42 C +ATOM 2659 OD1 ASN B 355 -33.434 58.534 34.750 1.00 61.77 O +ATOM 2660 ND2 ASN B 355 -32.700 58.627 36.872 1.00 64.42 N +ATOM 2661 N GLN B 356 -34.364 63.511 36.068 1.00 59.44 N +ATOM 2662 CA GLN B 356 -34.380 64.949 35.843 1.00 55.59 C +ATOM 2663 C GLN B 356 -33.022 65.434 35.388 1.00 55.46 C +ATOM 2664 O GLN B 356 -32.408 66.305 36.016 1.00 56.46 O +ATOM 2665 CB GLN B 356 -34.796 65.674 37.105 1.00 53.46 C +ATOM 2666 CG GLN B 356 -36.152 65.289 37.588 1.00 51.63 C +ATOM 2667 CD GLN B 356 -36.585 66.148 38.733 1.00 52.59 C +ATOM 2668 OE1 GLN B 356 -37.489 66.968 38.594 1.00 53.91 O +ATOM 2669 NE2 GLN B 356 -35.922 65.995 39.872 1.00 51.18 N +ATOM 2670 N ILE B 357 -32.549 64.844 34.298 1.00 52.85 N +ATOM 2671 CA ILE B 357 -31.253 65.190 33.746 1.00 49.51 C +ATOM 2672 C ILE B 357 -31.296 65.365 32.247 1.00 48.37 C +ATOM 2673 O ILE B 357 -31.937 64.601 31.532 1.00 50.82 O +ATOM 2674 CB ILE B 357 -30.192 64.125 34.114 1.00 48.41 C +ATOM 2675 CG1 ILE B 357 -29.728 64.349 35.548 1.00 49.27 C +ATOM 2676 CG2 ILE B 357 -29.008 64.172 33.161 1.00 45.29 C +ATOM 2677 CD1 ILE B 357 -28.717 63.351 36.015 1.00 53.61 C +ATOM 2678 N ILE B 358 -30.670 66.440 31.794 1.00 46.80 N +ATOM 2679 CA ILE B 358 -30.551 66.739 30.379 1.00 44.39 C +ATOM 2680 C ILE B 358 -29.052 66.933 30.216 1.00 41.72 C +ATOM 2681 O ILE B 358 -28.426 67.693 30.974 1.00 41.39 O +ATOM 2682 CB ILE B 358 -31.309 68.022 29.989 1.00 46.37 C +ATOM 2683 CG1 ILE B 358 -32.816 67.777 30.080 1.00 48.54 C +ATOM 2684 CG2 ILE B 358 -30.930 68.459 28.585 1.00 43.61 C +ATOM 2685 CD1 ILE B 358 -33.653 69.001 29.797 1.00 51.82 C +ATOM 2686 N ALA B 359 -28.461 66.204 29.277 1.00 37.62 N +ATOM 2687 CA ALA B 359 -27.028 66.316 29.079 1.00 35.04 C +ATOM 2688 C ALA B 359 -26.611 66.126 27.657 1.00 33.13 C +ATOM 2689 O ALA B 359 -27.316 65.507 26.871 1.00 34.31 O +ATOM 2690 CB ALA B 359 -26.309 65.321 29.943 1.00 35.67 C +ATOM 2691 N VAL B 360 -25.456 66.684 27.335 1.00 31.88 N +ATOM 2692 CA VAL B 360 -24.885 66.570 26.008 1.00 31.26 C +ATOM 2693 C VAL B 360 -23.637 65.714 26.200 1.00 33.00 C +ATOM 2694 O VAL B 360 -22.683 66.115 26.875 1.00 32.86 O +ATOM 2695 CB VAL B 360 -24.509 67.952 25.425 1.00 29.62 C +ATOM 2696 CG1 VAL B 360 -23.987 67.801 24.016 1.00 27.86 C +ATOM 2697 CG2 VAL B 360 -25.707 68.869 25.430 1.00 26.63 C +ATOM 2698 N GLU B 361 -23.676 64.512 25.645 1.00 34.12 N +ATOM 2699 CA GLU B 361 -22.569 63.589 25.775 1.00 35.34 C +ATOM 2700 C GLU B 361 -21.652 63.568 24.578 1.00 37.53 C +ATOM 2701 O GLU B 361 -22.080 63.752 23.438 1.00 38.92 O +ATOM 2702 CB GLU B 361 -23.078 62.167 26.034 1.00 36.66 C +ATOM 2703 CG GLU B 361 -23.931 61.579 24.911 1.00 39.20 C +ATOM 2704 CD GLU B 361 -24.233 60.096 25.104 1.00 43.38 C +ATOM 2705 OE1 GLU B 361 -24.485 59.658 26.247 1.00 43.05 O +ATOM 2706 OE2 GLU B 361 -24.221 59.354 24.102 1.00 47.08 O +ATOM 2707 N PHE B 362 -20.376 63.337 24.871 1.00 40.14 N +ATOM 2708 CA PHE B 362 -19.304 63.223 23.885 1.00 39.55 C +ATOM 2709 C PHE B 362 -18.720 61.844 24.146 1.00 39.27 C +ATOM 2710 O PHE B 362 -17.681 61.703 24.788 1.00 39.07 O +ATOM 2711 CB PHE B 362 -18.268 64.316 24.115 1.00 39.07 C +ATOM 2712 CG PHE B 362 -18.816 65.689 23.921 1.00 43.37 C +ATOM 2713 CD1 PHE B 362 -18.852 66.258 22.649 1.00 45.04 C +ATOM 2714 CD2 PHE B 362 -19.337 66.403 24.996 1.00 43.07 C +ATOM 2715 CE1 PHE B 362 -19.400 67.519 22.454 1.00 44.44 C +ATOM 2716 CE2 PHE B 362 -19.887 67.665 24.811 1.00 42.24 C +ATOM 2717 CZ PHE B 362 -19.919 68.224 23.541 1.00 43.74 C +ATOM 2718 N ASP B 363 -19.483 60.838 23.717 1.00 40.58 N +ATOM 2719 CA ASP B 363 -19.201 59.406 23.870 1.00 41.84 C +ATOM 2720 C ASP B 363 -18.045 58.924 22.997 1.00 44.03 C +ATOM 2721 O ASP B 363 -18.127 59.006 21.771 1.00 46.51 O +ATOM 2722 CB ASP B 363 -20.464 58.645 23.461 1.00 40.86 C +ATOM 2723 CG ASP B 363 -20.846 57.575 24.428 1.00 39.77 C +ATOM 2724 OD1 ASP B 363 -19.945 56.866 24.922 1.00 41.74 O +ATOM 2725 OD2 ASP B 363 -22.062 57.439 24.672 1.00 39.36 O +ATOM 2726 N THR B 364 -16.980 58.411 23.615 1.00 45.87 N +ATOM 2727 CA THR B 364 -15.825 57.895 22.862 1.00 47.33 C +ATOM 2728 C THR B 364 -15.896 56.372 22.753 1.00 50.28 C +ATOM 2729 O THR B 364 -15.270 55.764 21.872 1.00 52.09 O +ATOM 2730 CB THR B 364 -14.484 58.248 23.524 1.00 45.61 C +ATOM 2731 OG1 THR B 364 -14.554 57.948 24.919 1.00 45.94 O +ATOM 2732 CG2 THR B 364 -14.153 59.700 23.337 1.00 44.59 C +ATOM 2733 N TYR B 365 -16.629 55.761 23.681 1.00 51.37 N +ATOM 2734 CA TYR B 365 -16.796 54.321 23.693 1.00 52.92 C +ATOM 2735 C TYR B 365 -18.228 53.939 23.332 1.00 53.99 C +ATOM 2736 O TYR B 365 -19.191 54.373 23.980 1.00 52.77 O +ATOM 2737 CB TYR B 365 -16.434 53.758 25.055 1.00 55.72 C +ATOM 2738 CG TYR B 365 -16.714 52.286 25.152 1.00 58.54 C +ATOM 2739 CD1 TYR B 365 -15.865 51.359 24.555 1.00 59.20 C +ATOM 2740 CD2 TYR B 365 -17.871 51.820 25.781 1.00 59.69 C +ATOM 2741 CE1 TYR B 365 -16.164 50.000 24.576 1.00 61.59 C +ATOM 2742 CE2 TYR B 365 -18.183 50.465 25.808 1.00 60.47 C +ATOM 2743 CZ TYR B 365 -17.328 49.558 25.203 1.00 61.52 C +ATOM 2744 OH TYR B 365 -17.645 48.214 25.203 1.00 63.17 O +ATOM 2745 N PHE B 366 -18.347 53.047 22.353 1.00 55.22 N +ATOM 2746 CA PHE B 366 -19.648 52.611 21.863 1.00 56.89 C +ATOM 2747 C PHE B 366 -19.808 51.095 21.732 1.00 58.64 C +ATOM 2748 O PHE B 366 -20.786 50.630 21.127 1.00 60.68 O +ATOM 2749 CB PHE B 366 -19.892 53.248 20.504 1.00 55.60 C +ATOM 2750 CG PHE B 366 -18.815 52.951 19.505 1.00 55.45 C +ATOM 2751 CD1 PHE B 366 -17.558 53.554 19.614 1.00 55.40 C +ATOM 2752 CD2 PHE B 366 -19.057 52.078 18.447 1.00 54.31 C +ATOM 2753 CE1 PHE B 366 -16.558 53.295 18.683 1.00 54.83 C +ATOM 2754 CE2 PHE B 366 -18.069 51.810 17.510 1.00 53.48 C +ATOM 2755 CZ PHE B 366 -16.815 52.421 17.624 1.00 54.45 C +ATOM 2756 N GLY B 367 -18.850 50.339 22.269 1.00 59.17 N +ATOM 2757 CA GLY B 367 -18.903 48.883 22.204 1.00 60.33 C +ATOM 2758 C GLY B 367 -20.175 48.303 22.798 1.00 62.01 C +ATOM 2759 O GLY B 367 -20.552 48.638 23.924 1.00 61.74 O +ATOM 2760 N LYS B 368 -20.824 47.412 22.048 1.00 63.18 N +ATOM 2761 CA LYS B 368 -22.074 46.796 22.481 1.00 63.97 C +ATOM 2762 C LYS B 368 -22.000 45.782 23.627 1.00 63.67 C +ATOM 2763 O LYS B 368 -23.021 45.447 24.241 1.00 62.92 O +ATOM 2764 CB LYS B 368 -22.826 46.231 21.277 1.00 65.59 C +ATOM 2765 CG LYS B 368 -23.538 47.316 20.474 1.00 71.15 C +ATOM 2766 CD LYS B 368 -24.373 46.723 19.353 1.00 75.82 C +ATOM 2767 CE LYS B 368 -25.383 47.733 18.825 1.00 78.66 C +ATOM 2768 NZ LYS B 368 -26.368 48.140 19.878 1.00 80.65 N +ATOM 2769 N ALA B 369 -20.795 45.314 23.938 1.00 63.37 N +ATOM 2770 CA ALA B 369 -20.618 44.371 25.035 1.00 62.83 C +ATOM 2771 C ALA B 369 -21.044 45.039 26.362 1.00 64.17 C +ATOM 2772 O ALA B 369 -21.798 44.456 27.145 1.00 64.15 O +ATOM 2773 CB ALA B 369 -19.161 43.902 25.101 1.00 57.98 C +ATOM 2774 N TYR B 370 -20.627 46.291 26.571 1.00 65.73 N +ATOM 2775 CA TYR B 370 -20.948 47.022 27.803 1.00 66.33 C +ATOM 2776 C TYR B 370 -21.850 48.250 27.623 1.00 64.96 C +ATOM 2777 O TYR B 370 -22.432 48.730 28.594 1.00 65.31 O +ATOM 2778 CB TYR B 370 -19.661 47.430 28.531 1.00 70.72 C +ATOM 2779 CG TYR B 370 -18.672 46.296 28.714 1.00 77.64 C +ATOM 2780 CD1 TYR B 370 -18.773 45.414 29.796 1.00 79.55 C +ATOM 2781 CD2 TYR B 370 -17.635 46.100 27.797 1.00 80.90 C +ATOM 2782 CE1 TYR B 370 -17.859 44.357 29.958 1.00 83.23 C +ATOM 2783 CE2 TYR B 370 -16.720 45.051 27.944 1.00 85.10 C +ATOM 2784 CZ TYR B 370 -16.833 44.183 29.026 1.00 85.45 C +ATOM 2785 OH TYR B 370 -15.915 43.156 29.163 1.00 86.57 O +ATOM 2786 N ASN B 371 -21.939 48.773 26.400 1.00 62.67 N +ATOM 2787 CA ASN B 371 -22.782 49.937 26.090 1.00 59.74 C +ATOM 2788 C ASN B 371 -23.702 49.562 24.936 1.00 57.53 C +ATOM 2789 O ASN B 371 -23.507 50.010 23.810 1.00 57.26 O +ATOM 2790 CB ASN B 371 -21.929 51.135 25.645 1.00 62.35 C +ATOM 2791 CG ASN B 371 -21.303 51.895 26.800 1.00 62.16 C +ATOM 2792 OD1 ASN B 371 -20.871 53.037 26.627 1.00 64.86 O +ATOM 2793 ND2 ASN B 371 -21.237 51.274 27.971 1.00 64.04 N +ATOM 2794 N PRO B 372 -24.729 48.742 25.202 1.00 56.99 N +ATOM 2795 CA PRO B 372 -25.648 48.289 24.146 1.00 57.10 C +ATOM 2796 C PRO B 372 -26.542 49.361 23.500 1.00 57.68 C +ATOM 2797 O PRO B 372 -26.983 49.199 22.360 1.00 57.24 O +ATOM 2798 CB PRO B 372 -26.470 47.215 24.861 1.00 56.13 C +ATOM 2799 CG PRO B 372 -26.526 47.730 26.265 1.00 56.07 C +ATOM 2800 CD PRO B 372 -25.109 48.187 26.510 1.00 55.90 C +ATOM 2801 N TRP B 373 -26.780 50.457 24.221 1.00 57.08 N +ATOM 2802 CA TRP B 373 -27.622 51.560 23.754 1.00 56.02 C +ATOM 2803 C TRP B 373 -26.979 52.437 22.676 1.00 56.16 C +ATOM 2804 O TRP B 373 -27.679 52.964 21.818 1.00 56.81 O +ATOM 2805 CB TRP B 373 -28.016 52.432 24.941 1.00 55.17 C +ATOM 2806 CG TRP B 373 -26.820 52.862 25.742 1.00 56.79 C +ATOM 2807 CD1 TRP B 373 -25.932 53.851 25.424 1.00 57.17 C +ATOM 2808 CD2 TRP B 373 -26.346 52.283 26.971 1.00 56.75 C +ATOM 2809 NE1 TRP B 373 -24.934 53.918 26.364 1.00 58.68 N +ATOM 2810 CE2 TRP B 373 -25.168 52.968 27.324 1.00 57.61 C +ATOM 2811 CE3 TRP B 373 -26.814 51.257 27.800 1.00 56.63 C +ATOM 2812 CZ2 TRP B 373 -24.438 52.655 28.483 1.00 58.47 C +ATOM 2813 CZ3 TRP B 373 -26.088 50.948 28.952 1.00 56.38 C +ATOM 2814 CH2 TRP B 373 -24.915 51.647 29.280 1.00 57.52 C +ATOM 2815 N ASP B 374 -25.657 52.604 22.747 1.00 56.29 N +ATOM 2816 CA ASP B 374 -24.900 53.429 21.799 1.00 56.54 C +ATOM 2817 C ASP B 374 -24.912 52.906 20.360 1.00 55.75 C +ATOM 2818 O ASP B 374 -25.043 51.707 20.113 1.00 55.38 O +ATOM 2819 CB ASP B 374 -23.432 53.584 22.260 1.00 57.25 C +ATOM 2820 CG ASP B 374 -23.259 54.566 23.413 1.00 59.90 C +ATOM 2821 OD1 ASP B 374 -24.058 55.528 23.532 1.00 63.87 O +ATOM 2822 OD2 ASP B 374 -22.292 54.388 24.188 1.00 60.06 O +ATOM 2823 N PRO B 375 -24.798 53.819 19.389 1.00 56.07 N +ATOM 2824 CA PRO B 375 -24.729 53.483 17.967 1.00 57.15 C +ATOM 2825 C PRO B 375 -23.343 52.945 17.598 1.00 58.48 C +ATOM 2826 O PRO B 375 -22.443 52.873 18.441 1.00 57.39 O +ATOM 2827 CB PRO B 375 -25.001 54.825 17.296 1.00 57.64 C +ATOM 2828 CG PRO B 375 -24.403 55.798 18.253 1.00 56.37 C +ATOM 2829 CD PRO B 375 -24.908 55.276 19.569 1.00 56.48 C +ATOM 2830 N ASP B 376 -23.162 52.619 16.321 1.00 60.50 N +ATOM 2831 CA ASP B 376 -21.901 52.061 15.843 1.00 62.41 C +ATOM 2832 C ASP B 376 -20.747 53.014 15.578 1.00 61.46 C +ATOM 2833 O ASP B 376 -19.968 52.785 14.649 1.00 62.50 O +ATOM 2834 CB ASP B 376 -22.149 51.209 14.602 1.00 66.53 C +ATOM 2835 CG ASP B 376 -22.861 49.923 14.926 1.00 72.11 C +ATOM 2836 OD1 ASP B 376 -22.434 49.230 15.884 1.00 73.90 O +ATOM 2837 OD2 ASP B 376 -23.852 49.613 14.228 1.00 75.59 O +ATOM 2838 N PHE B 377 -20.597 54.046 16.406 1.00 59.65 N +ATOM 2839 CA PHE B 377 -19.502 55.013 16.224 1.00 57.05 C +ATOM 2840 C PHE B 377 -19.378 56.014 17.357 1.00 55.01 C +ATOM 2841 O PHE B 377 -20.280 56.139 18.192 1.00 54.71 O +ATOM 2842 CB PHE B 377 -19.663 55.778 14.901 1.00 56.20 C +ATOM 2843 CG PHE B 377 -21.070 56.253 14.637 1.00 55.20 C +ATOM 2844 CD1 PHE B 377 -21.768 57.002 15.584 1.00 54.70 C +ATOM 2845 CD2 PHE B 377 -21.704 55.929 13.447 1.00 54.45 C +ATOM 2846 CE1 PHE B 377 -23.074 57.413 15.348 1.00 54.13 C +ATOM 2847 CE2 PHE B 377 -23.014 56.338 13.203 1.00 54.88 C +ATOM 2848 CZ PHE B 377 -23.699 57.080 14.154 1.00 53.57 C +ATOM 2849 N LYS B 378 -18.240 56.702 17.400 1.00 52.44 N +ATOM 2850 CA LYS B 378 -18.043 57.726 18.414 1.00 51.53 C +ATOM 2851 C LYS B 378 -19.099 58.780 18.073 1.00 51.16 C +ATOM 2852 O LYS B 378 -19.292 59.132 16.899 1.00 51.28 O +ATOM 2853 CB LYS B 378 -16.620 58.289 18.353 1.00 51.07 C +ATOM 2854 CG LYS B 378 -15.572 57.324 18.895 1.00 49.32 C +ATOM 2855 CD LYS B 378 -14.159 57.862 18.749 1.00 47.48 C +ATOM 2856 CE LYS B 378 -13.125 56.782 19.065 1.00 48.11 C +ATOM 2857 NZ LYS B 378 -12.961 56.518 20.520 1.00 47.70 N +ATOM 2858 N HIS B 379 -19.806 59.258 19.091 1.00 49.62 N +ATOM 2859 CA HIS B 379 -20.883 60.202 18.853 1.00 46.57 C +ATOM 2860 C HIS B 379 -21.049 61.354 19.834 1.00 45.19 C +ATOM 2861 O HIS B 379 -20.404 61.411 20.880 1.00 43.99 O +ATOM 2862 CB HIS B 379 -22.186 59.410 18.824 1.00 44.66 C +ATOM 2863 CG HIS B 379 -22.407 58.578 20.057 1.00 43.94 C +ATOM 2864 ND1 HIS B 379 -21.789 57.372 20.252 1.00 44.47 N +ATOM 2865 CD2 HIS B 379 -23.181 58.796 21.148 1.00 45.86 C +ATOM 2866 CE1 HIS B 379 -22.174 56.867 21.420 1.00 44.67 C +ATOM 2867 NE2 HIS B 379 -23.015 57.712 21.980 1.00 41.75 N +ATOM 2868 N ILE B 380 -21.883 62.306 19.421 1.00 44.32 N +ATOM 2869 CA ILE B 380 -22.267 63.451 20.239 1.00 41.98 C +ATOM 2870 C ILE B 380 -23.730 63.119 20.427 1.00 41.42 C +ATOM 2871 O ILE B 380 -24.408 62.765 19.457 1.00 40.32 O +ATOM 2872 CB ILE B 380 -22.205 64.792 19.482 1.00 40.95 C +ATOM 2873 CG1 ILE B 380 -20.762 65.192 19.209 1.00 40.98 C +ATOM 2874 CG2 ILE B 380 -22.882 65.887 20.294 1.00 39.34 C +ATOM 2875 CD1 ILE B 380 -20.643 66.509 18.475 1.00 40.77 C +ATOM 2876 N GLY B 381 -24.217 63.191 21.657 1.00 41.36 N +ATOM 2877 CA GLY B 381 -25.613 62.866 21.868 1.00 40.92 C +ATOM 2878 C GLY B 381 -26.331 63.746 22.857 1.00 41.14 C +ATOM 2879 O GLY B 381 -25.724 64.296 23.781 1.00 41.01 O +ATOM 2880 N ILE B 382 -27.621 63.934 22.603 1.00 40.73 N +ATOM 2881 CA ILE B 382 -28.478 64.708 23.490 1.00 41.91 C +ATOM 2882 C ILE B 382 -29.168 63.654 24.372 1.00 42.49 C +ATOM 2883 O ILE B 382 -29.870 62.767 23.860 1.00 41.67 O +ATOM 2884 CB ILE B 382 -29.558 65.483 22.714 1.00 42.20 C +ATOM 2885 CG1 ILE B 382 -28.936 66.242 21.533 1.00 43.29 C +ATOM 2886 CG2 ILE B 382 -30.292 66.427 23.652 1.00 39.84 C +ATOM 2887 CD1 ILE B 382 -28.107 67.445 21.908 1.00 44.23 C +ATOM 2888 N ASP B 383 -28.928 63.721 25.680 1.00 40.21 N +ATOM 2889 CA ASP B 383 -29.513 62.766 26.607 1.00 39.09 C +ATOM 2890 C ASP B 383 -30.574 63.410 27.454 1.00 40.18 C +ATOM 2891 O ASP B 383 -30.328 64.438 28.093 1.00 41.10 O +ATOM 2892 CB ASP B 383 -28.437 62.187 27.517 1.00 37.12 C +ATOM 2893 CG ASP B 383 -27.356 61.474 26.753 1.00 36.28 C +ATOM 2894 OD1 ASP B 383 -27.577 61.101 25.583 1.00 38.04 O +ATOM 2895 OD2 ASP B 383 -26.270 61.288 27.327 1.00 35.67 O +ATOM 2896 N VAL B 384 -31.749 62.790 27.477 1.00 41.65 N +ATOM 2897 CA VAL B 384 -32.857 63.314 28.264 1.00 42.31 C +ATOM 2898 C VAL B 384 -33.420 62.235 29.163 1.00 43.33 C +ATOM 2899 O VAL B 384 -34.108 61.325 28.697 1.00 45.21 O +ATOM 2900 CB VAL B 384 -33.993 63.827 27.381 1.00 42.04 C +ATOM 2901 CG1 VAL B 384 -35.035 64.501 28.242 1.00 40.83 C +ATOM 2902 CG2 VAL B 384 -33.464 64.783 26.318 1.00 41.16 C +ATOM 2903 N ASN B 385 -33.113 62.345 30.452 1.00 43.89 N +ATOM 2904 CA ASN B 385 -33.561 61.394 31.459 1.00 44.15 C +ATOM 2905 C ASN B 385 -33.065 59.966 31.262 1.00 44.89 C +ATOM 2906 O ASN B 385 -33.404 59.085 32.044 1.00 46.21 O +ATOM 2907 CB ASN B 385 -35.087 61.411 31.559 1.00 44.71 C +ATOM 2908 CG ASN B 385 -35.593 62.553 32.398 1.00 46.00 C +ATOM 2909 OD1 ASN B 385 -36.711 63.036 32.215 1.00 46.43 O +ATOM 2910 ND2 ASN B 385 -34.772 62.989 33.345 1.00 47.31 N +ATOM 2911 N SER B 386 -32.230 59.747 30.251 1.00 45.83 N +ATOM 2912 CA SER B 386 -31.708 58.417 29.953 1.00 47.92 C +ATOM 2913 C SER B 386 -30.426 58.492 29.156 1.00 48.95 C +ATOM 2914 O SER B 386 -30.293 59.328 28.261 1.00 50.07 O +ATOM 2915 CB SER B 386 -32.735 57.612 29.146 1.00 49.25 C +ATOM 2916 OG SER B 386 -32.176 56.406 28.638 1.00 50.06 O +ATOM 2917 N ILE B 387 -29.519 57.563 29.441 1.00 50.53 N +ATOM 2918 CA ILE B 387 -28.226 57.485 28.765 1.00 52.04 C +ATOM 2919 C ILE B 387 -28.381 57.077 27.288 1.00 52.76 C +ATOM 2920 O ILE B 387 -27.424 57.147 26.495 1.00 53.57 O +ATOM 2921 CB ILE B 387 -27.277 56.514 29.508 1.00 52.39 C +ATOM 2922 CG1 ILE B 387 -25.839 56.641 28.989 1.00 51.80 C +ATOM 2923 CG2 ILE B 387 -27.790 55.092 29.384 1.00 53.94 C +ATOM 2924 CD1 ILE B 387 -25.171 57.963 29.313 1.00 50.39 C +ATOM 2925 N LYS B 388 -29.578 56.612 26.935 1.00 52.91 N +ATOM 2926 CA LYS B 388 -29.873 56.258 25.553 1.00 52.08 C +ATOM 2927 C LYS B 388 -30.314 57.582 24.908 1.00 50.49 C +ATOM 2928 O LYS B 388 -31.459 58.027 25.080 1.00 49.47 O +ATOM 2929 CB LYS B 388 -30.984 55.203 25.486 1.00 53.35 C +ATOM 2930 CG LYS B 388 -31.245 54.690 24.072 1.00 57.56 C +ATOM 2931 CD LYS B 388 -32.162 53.467 24.054 1.00 59.63 C +ATOM 2932 CE LYS B 388 -32.525 53.050 22.625 1.00 60.97 C +ATOM 2933 NZ LYS B 388 -31.321 52.846 21.766 1.00 62.84 N +ATOM 2934 N SER B 389 -29.363 58.243 24.247 1.00 47.97 N +ATOM 2935 CA SER B 389 -29.593 59.528 23.595 1.00 46.39 C +ATOM 2936 C SER B 389 -30.854 59.510 22.748 1.00 47.20 C +ATOM 2937 O SER B 389 -31.218 58.480 22.185 1.00 48.08 O +ATOM 2938 CB SER B 389 -28.404 59.894 22.711 1.00 44.77 C +ATOM 2939 OG SER B 389 -27.173 59.605 23.348 1.00 44.69 O +ATOM 2940 N ILE B 390 -31.540 60.646 22.687 1.00 46.42 N +ATOM 2941 CA ILE B 390 -32.761 60.746 21.893 1.00 45.82 C +ATOM 2942 C ILE B 390 -32.399 61.109 20.453 1.00 46.64 C +ATOM 2943 O ILE B 390 -33.242 61.031 19.549 1.00 47.49 O +ATOM 2944 CB ILE B 390 -33.718 61.808 22.452 1.00 43.17 C +ATOM 2945 CG1 ILE B 390 -33.115 63.200 22.260 1.00 42.90 C +ATOM 2946 CG2 ILE B 390 -33.980 61.539 23.917 1.00 43.99 C +ATOM 2947 CD1 ILE B 390 -34.045 64.312 22.608 1.00 41.28 C +ATOM 2948 N LYS B 391 -31.156 61.547 20.262 1.00 44.85 N +ATOM 2949 CA LYS B 391 -30.648 61.911 18.950 1.00 45.28 C +ATOM 2950 C LYS B 391 -29.144 61.976 19.052 1.00 45.21 C +ATOM 2951 O LYS B 391 -28.603 62.490 20.028 1.00 47.22 O +ATOM 2952 CB LYS B 391 -31.207 63.264 18.483 1.00 44.80 C +ATOM 2953 CG LYS B 391 -30.983 63.537 16.990 1.00 46.16 C +ATOM 2954 CD LYS B 391 -31.787 64.731 16.493 1.00 46.81 C +ATOM 2955 CE LYS B 391 -31.533 65.004 15.015 1.00 46.25 C +ATOM 2956 NZ LYS B 391 -32.200 66.262 14.569 1.00 47.06 N +ATOM 2957 N THR B 392 -28.471 61.401 18.066 1.00 45.64 N +ATOM 2958 CA THR B 392 -27.015 61.395 18.034 1.00 47.30 C +ATOM 2959 C THR B 392 -26.533 61.785 16.650 1.00 48.27 C +ATOM 2960 O THR B 392 -27.321 61.902 15.710 1.00 49.82 O +ATOM 2961 CB THR B 392 -26.426 59.992 18.358 1.00 47.69 C +ATOM 2962 OG1 THR B 392 -27.037 59.000 17.524 1.00 46.73 O +ATOM 2963 CG2 THR B 392 -26.653 59.631 19.803 1.00 49.42 C +ATOM 2964 N VAL B 393 -25.229 62.000 16.540 1.00 48.91 N +ATOM 2965 CA VAL B 393 -24.597 62.346 15.275 1.00 48.60 C +ATOM 2966 C VAL B 393 -23.158 61.869 15.416 1.00 49.64 C +ATOM 2967 O VAL B 393 -22.584 61.886 16.520 1.00 48.23 O +ATOM 2968 CB VAL B 393 -24.648 63.871 14.976 1.00 47.18 C +ATOM 2969 CG1 VAL B 393 -23.903 64.657 16.047 1.00 48.82 C +ATOM 2970 CG2 VAL B 393 -24.051 64.162 13.608 1.00 48.56 C +ATOM 2971 N LYS B 394 -22.602 61.377 14.315 1.00 50.69 N +ATOM 2972 CA LYS B 394 -21.237 60.886 14.326 1.00 51.65 C +ATOM 2973 C LYS B 394 -20.269 61.990 14.714 1.00 50.18 C +ATOM 2974 O LYS B 394 -20.316 63.105 14.176 1.00 49.32 O +ATOM 2975 CB LYS B 394 -20.848 60.320 12.962 1.00 54.47 C +ATOM 2976 CG LYS B 394 -19.466 59.705 12.955 1.00 58.01 C +ATOM 2977 CD LYS B 394 -19.046 59.306 11.564 1.00 61.80 C +ATOM 2978 CE LYS B 394 -17.635 58.747 11.584 1.00 65.37 C +ATOM 2979 NZ LYS B 394 -17.127 58.470 10.210 1.00 67.50 N +ATOM 2980 N TRP B 395 -19.408 61.668 15.670 1.00 47.67 N +ATOM 2981 CA TRP B 395 -18.403 62.599 16.153 1.00 46.77 C +ATOM 2982 C TRP B 395 -17.059 62.280 15.505 1.00 47.53 C +ATOM 2983 O TRP B 395 -16.505 61.192 15.708 1.00 49.32 O +ATOM 2984 CB TRP B 395 -18.297 62.499 17.682 1.00 45.12 C +ATOM 2985 CG TRP B 395 -17.254 63.387 18.297 1.00 40.70 C +ATOM 2986 CD1 TRP B 395 -16.631 64.457 17.718 1.00 39.87 C +ATOM 2987 CD2 TRP B 395 -16.705 63.270 19.611 1.00 39.92 C +ATOM 2988 NE1 TRP B 395 -15.723 65.010 18.584 1.00 37.33 N +ATOM 2989 CE2 TRP B 395 -15.748 64.303 19.758 1.00 38.90 C +ATOM 2990 CE3 TRP B 395 -16.927 62.392 20.678 1.00 40.07 C +ATOM 2991 CZ2 TRP B 395 -15.012 64.485 20.932 1.00 37.90 C +ATOM 2992 CZ3 TRP B 395 -16.195 62.572 21.845 1.00 39.71 C +ATOM 2993 CH2 TRP B 395 -15.247 63.615 21.961 1.00 39.36 C +ATOM 2994 N ASP B 396 -16.550 63.220 14.710 1.00 47.18 N +ATOM 2995 CA ASP B 396 -15.259 63.045 14.046 1.00 46.87 C +ATOM 2996 C ASP B 396 -14.122 63.446 14.982 1.00 45.85 C +ATOM 2997 O ASP B 396 -13.358 64.368 14.689 1.00 46.08 O +ATOM 2998 CB ASP B 396 -15.193 63.857 12.746 1.00 48.56 C +ATOM 2999 CG ASP B 396 -16.129 63.318 11.666 1.00 50.06 C +ATOM 3000 OD1 ASP B 396 -16.016 62.121 11.312 1.00 50.15 O +ATOM 3001 OD2 ASP B 396 -16.968 64.097 11.160 1.00 49.05 O +ATOM 3002 N TRP B 397 -14.019 62.727 16.099 1.00 44.69 N +ATOM 3003 CA TRP B 397 -13.006 62.958 17.122 1.00 44.08 C +ATOM 3004 C TRP B 397 -11.583 62.996 16.607 1.00 43.99 C +ATOM 3005 O TRP B 397 -11.181 62.141 15.826 1.00 46.13 O +ATOM 3006 CB TRP B 397 -13.102 61.870 18.181 1.00 47.13 C +ATOM 3007 CG TRP B 397 -11.978 61.876 19.185 1.00 51.50 C +ATOM 3008 CD1 TRP B 397 -11.670 62.866 20.088 1.00 52.29 C +ATOM 3009 CD2 TRP B 397 -11.055 60.812 19.438 1.00 53.79 C +ATOM 3010 NE1 TRP B 397 -10.619 62.474 20.889 1.00 52.12 N +ATOM 3011 CE2 TRP B 397 -10.224 61.220 20.509 1.00 53.28 C +ATOM 3012 CE3 TRP B 397 -10.855 59.552 18.858 1.00 54.90 C +ATOM 3013 CZ2 TRP B 397 -9.213 60.406 21.020 1.00 54.45 C +ATOM 3014 CZ3 TRP B 397 -9.849 58.742 19.369 1.00 56.17 C +ATOM 3015 CH2 TRP B 397 -9.039 59.174 20.439 1.00 57.07 C +ATOM 3016 N ARG B 398 -10.831 63.993 17.058 1.00 43.49 N +ATOM 3017 CA ARG B 398 -9.427 64.142 16.694 1.00 44.52 C +ATOM 3018 C ARG B 398 -8.634 63.968 17.986 1.00 44.79 C +ATOM 3019 O ARG B 398 -8.715 64.800 18.903 1.00 44.19 O +ATOM 3020 CB ARG B 398 -9.152 65.519 16.090 1.00 45.06 C +ATOM 3021 CG ARG B 398 -9.866 65.783 14.780 1.00 48.71 C +ATOM 3022 CD ARG B 398 -9.476 64.776 13.720 1.00 53.61 C +ATOM 3023 NE ARG B 398 -10.003 65.127 12.400 1.00 59.54 N +ATOM 3024 CZ ARG B 398 -10.739 64.315 11.638 1.00 63.59 C +ATOM 3025 NH1 ARG B 398 -11.045 63.091 12.062 1.00 65.52 N +ATOM 3026 NH2 ARG B 398 -11.165 64.720 10.442 1.00 64.19 N +ATOM 3027 N ASN B 399 -7.913 62.854 18.077 1.00 44.97 N +ATOM 3028 CA ASN B 399 -7.125 62.557 19.265 1.00 45.37 C +ATOM 3029 C ASN B 399 -6.155 63.677 19.633 1.00 44.64 C +ATOM 3030 O ASN B 399 -5.368 64.128 18.800 1.00 43.73 O +ATOM 3031 CB ASN B 399 -6.363 61.235 19.095 1.00 46.95 C +ATOM 3032 CG ASN B 399 -5.558 60.849 20.341 1.00 49.92 C +ATOM 3033 OD1 ASN B 399 -4.496 60.242 20.240 1.00 54.61 O +ATOM 3034 ND2 ASN B 399 -6.063 61.208 21.515 1.00 49.40 N +ATOM 3035 N GLY B 400 -6.259 64.135 20.880 1.00 44.92 N +ATOM 3036 CA GLY B 400 -5.388 65.180 21.390 1.00 43.72 C +ATOM 3037 C GLY B 400 -5.676 66.589 20.910 1.00 44.72 C +ATOM 3038 O GLY B 400 -5.096 67.549 21.425 1.00 43.36 O +ATOM 3039 N GLU B 401 -6.542 66.729 19.909 1.00 45.58 N +ATOM 3040 CA GLU B 401 -6.863 68.049 19.402 1.00 43.77 C +ATOM 3041 C GLU B 401 -7.917 68.724 20.242 1.00 42.93 C +ATOM 3042 O GLU B 401 -8.761 68.058 20.862 1.00 41.79 O +ATOM 3043 CB GLU B 401 -7.296 67.992 17.940 1.00 46.28 C +ATOM 3044 CG GLU B 401 -6.149 67.742 16.982 1.00 50.82 C +ATOM 3045 CD GLU B 401 -4.973 68.687 17.211 1.00 54.96 C +ATOM 3046 OE1 GLU B 401 -5.161 69.843 17.674 1.00 57.86 O +ATOM 3047 OE2 GLU B 401 -3.842 68.258 16.923 1.00 59.07 O +ATOM 3048 N VAL B 402 -7.817 70.051 20.285 1.00 42.08 N +ATOM 3049 CA VAL B 402 -8.733 70.907 21.035 1.00 39.49 C +ATOM 3050 C VAL B 402 -10.014 71.161 20.256 1.00 40.01 C +ATOM 3051 O VAL B 402 -9.976 71.550 19.079 1.00 41.27 O +ATOM 3052 CB VAL B 402 -8.098 72.275 21.318 1.00 37.34 C +ATOM 3053 CG1 VAL B 402 -9.050 73.141 22.117 1.00 36.26 C +ATOM 3054 CG2 VAL B 402 -6.799 72.097 22.056 1.00 38.88 C +ATOM 3055 N ALA B 403 -11.144 70.959 20.929 1.00 39.62 N +ATOM 3056 CA ALA B 403 -12.459 71.181 20.331 1.00 39.07 C +ATOM 3057 C ALA B 403 -13.138 72.390 20.965 1.00 39.26 C +ATOM 3058 O ALA B 403 -13.045 72.605 22.181 1.00 41.43 O +ATOM 3059 CB ALA B 403 -13.344 69.943 20.502 1.00 36.02 C +ATOM 3060 N ASP B 404 -13.768 73.205 20.126 1.00 38.40 N +ATOM 3061 CA ASP B 404 -14.507 74.371 20.592 1.00 39.02 C +ATOM 3062 C ASP B 404 -15.991 74.018 20.483 1.00 38.27 C +ATOM 3063 O ASP B 404 -16.492 73.708 19.387 1.00 39.99 O +ATOM 3064 CB ASP B 404 -14.196 75.597 19.724 1.00 40.94 C +ATOM 3065 CG ASP B 404 -12.805 76.167 19.978 1.00 43.58 C +ATOM 3066 OD1 ASP B 404 -12.308 76.074 21.128 1.00 45.02 O +ATOM 3067 OD2 ASP B 404 -12.217 76.733 19.026 1.00 43.49 O +ATOM 3068 N VAL B 405 -16.681 74.001 21.616 1.00 34.42 N +ATOM 3069 CA VAL B 405 -18.092 73.680 21.596 1.00 33.83 C +ATOM 3070 C VAL B 405 -18.915 74.890 21.985 1.00 34.64 C +ATOM 3071 O VAL B 405 -18.531 75.687 22.849 1.00 35.82 O +ATOM 3072 CB VAL B 405 -18.451 72.530 22.548 1.00 34.57 C +ATOM 3073 CG1 VAL B 405 -19.824 71.999 22.219 1.00 34.29 C +ATOM 3074 CG2 VAL B 405 -17.442 71.419 22.451 1.00 34.48 C +ATOM 3075 N VAL B 406 -20.021 75.051 21.281 1.00 33.14 N +ATOM 3076 CA VAL B 406 -20.956 76.130 21.535 1.00 31.75 C +ATOM 3077 C VAL B 406 -22.306 75.447 21.578 1.00 32.35 C +ATOM 3078 O VAL B 406 -22.713 74.778 20.622 1.00 33.79 O +ATOM 3079 CB VAL B 406 -20.966 77.178 20.407 1.00 28.89 C +ATOM 3080 CG1 VAL B 406 -22.119 78.129 20.600 1.00 24.64 C +ATOM 3081 CG2 VAL B 406 -19.669 77.951 20.400 1.00 30.61 C +ATOM 3082 N ILE B 407 -22.958 75.537 22.723 1.00 31.33 N +ATOM 3083 CA ILE B 407 -24.269 74.939 22.874 1.00 30.61 C +ATOM 3084 C ILE B 407 -25.212 76.084 23.132 1.00 31.65 C +ATOM 3085 O ILE B 407 -24.889 76.988 23.905 1.00 32.58 O +ATOM 3086 CB ILE B 407 -24.328 74.006 24.070 1.00 28.28 C +ATOM 3087 CG1 ILE B 407 -23.389 72.824 23.871 1.00 27.92 C +ATOM 3088 CG2 ILE B 407 -25.737 73.513 24.266 1.00 29.87 C +ATOM 3089 CD1 ILE B 407 -23.206 72.004 25.129 1.00 27.93 C +ATOM 3090 N THR B 408 -26.362 76.067 22.465 1.00 33.87 N +ATOM 3091 CA THR B 408 -27.359 77.121 22.641 1.00 33.35 C +ATOM 3092 C THR B 408 -28.719 76.520 22.955 1.00 32.80 C +ATOM 3093 O THR B 408 -29.038 75.410 22.522 1.00 35.27 O +ATOM 3094 CB THR B 408 -27.520 77.990 21.358 1.00 32.50 C +ATOM 3095 OG1 THR B 408 -28.170 77.232 20.323 1.00 34.61 O +ATOM 3096 CG2 THR B 408 -26.176 78.449 20.859 1.00 33.00 C +ATOM 3097 N TYR B 409 -29.502 77.229 23.753 1.00 31.61 N +ATOM 3098 CA TYR B 409 -30.842 76.768 24.049 1.00 31.82 C +ATOM 3099 C TYR B 409 -31.796 77.928 23.886 1.00 32.70 C +ATOM 3100 O TYR B 409 -31.759 78.900 24.656 1.00 31.51 O +ATOM 3101 CB TYR B 409 -30.997 76.200 25.446 1.00 29.75 C +ATOM 3102 CG TYR B 409 -32.414 75.722 25.639 1.00 30.83 C +ATOM 3103 CD1 TYR B 409 -32.894 74.625 24.921 1.00 30.48 C +ATOM 3104 CD2 TYR B 409 -33.297 76.396 26.486 1.00 30.75 C +ATOM 3105 CE1 TYR B 409 -34.219 74.211 25.044 1.00 31.81 C +ATOM 3106 CE2 TYR B 409 -34.621 75.995 26.615 1.00 29.71 C +ATOM 3107 CZ TYR B 409 -35.077 74.900 25.893 1.00 31.75 C +ATOM 3108 OH TYR B 409 -36.383 74.475 26.024 1.00 32.21 O +ATOM 3109 N ARG B 410 -32.656 77.805 22.883 1.00 32.81 N +ATOM 3110 CA ARG B 410 -33.625 78.833 22.581 1.00 34.98 C +ATOM 3111 C ARG B 410 -35.002 78.421 23.090 1.00 35.98 C +ATOM 3112 O ARG B 410 -35.739 77.688 22.423 1.00 34.64 O +ATOM 3113 CB ARG B 410 -33.603 79.129 21.075 1.00 36.63 C +ATOM 3114 CG ARG B 410 -32.284 79.785 20.629 1.00 42.76 C +ATOM 3115 CD ARG B 410 -32.071 79.794 19.119 1.00 47.83 C +ATOM 3116 NE ARG B 410 -31.141 80.847 18.685 1.00 52.09 N +ATOM 3117 CZ ARG B 410 -29.883 80.654 18.276 1.00 55.79 C +ATOM 3118 NH1 ARG B 410 -29.342 79.434 18.239 1.00 54.87 N +ATOM 3119 NH2 ARG B 410 -29.175 81.693 17.840 1.00 58.00 N +ATOM 3120 N ALA B 411 -35.323 78.897 24.296 1.00 36.47 N +ATOM 3121 CA ALA B 411 -36.591 78.608 24.963 1.00 37.47 C +ATOM 3122 C ALA B 411 -37.845 78.762 24.099 1.00 38.08 C +ATOM 3123 O ALA B 411 -38.691 77.869 24.078 1.00 39.36 O +ATOM 3124 CB ALA B 411 -36.724 79.428 26.232 1.00 35.48 C +ATOM 3125 N PRO B 412 -37.985 79.883 23.370 1.00 38.05 N +ATOM 3126 CA PRO B 412 -39.171 80.057 22.530 1.00 37.68 C +ATOM 3127 C PRO B 412 -39.449 78.871 21.607 1.00 38.99 C +ATOM 3128 O PRO B 412 -40.584 78.405 21.521 1.00 39.27 O +ATOM 3129 CB PRO B 412 -38.838 81.315 21.732 1.00 35.96 C +ATOM 3130 CG PRO B 412 -38.074 82.117 22.700 1.00 36.59 C +ATOM 3131 CD PRO B 412 -37.133 81.087 23.300 1.00 39.69 C +ATOM 3132 N THR B 413 -38.407 78.346 20.966 1.00 39.28 N +ATOM 3133 CA THR B 413 -38.578 77.231 20.043 1.00 37.55 C +ATOM 3134 C THR B 413 -38.163 75.891 20.603 1.00 37.32 C +ATOM 3135 O THR B 413 -38.055 74.919 19.866 1.00 36.72 O +ATOM 3136 CB THR B 413 -37.826 77.478 18.735 1.00 37.39 C +ATOM 3137 OG1 THR B 413 -36.416 77.422 18.970 1.00 38.60 O +ATOM 3138 CG2 THR B 413 -38.177 78.842 18.194 1.00 36.91 C +ATOM 3139 N LYS B 414 -37.893 75.852 21.902 1.00 39.67 N +ATOM 3140 CA LYS B 414 -37.503 74.618 22.583 1.00 42.14 C +ATOM 3141 C LYS B 414 -36.409 73.810 21.873 1.00 42.47 C +ATOM 3142 O LYS B 414 -36.417 72.579 21.929 1.00 41.89 O +ATOM 3143 CB LYS B 414 -38.740 73.737 22.786 1.00 41.79 C +ATOM 3144 CG LYS B 414 -39.868 74.426 23.536 1.00 44.86 C +ATOM 3145 CD LYS B 414 -41.116 73.565 23.573 1.00 47.81 C +ATOM 3146 CE LYS B 414 -42.230 74.253 24.339 1.00 51.15 C +ATOM 3147 NZ LYS B 414 -43.481 73.443 24.361 1.00 53.61 N +ATOM 3148 N SER B 415 -35.468 74.489 21.213 1.00 42.29 N +ATOM 3149 CA SER B 415 -34.414 73.775 20.505 1.00 40.91 C +ATOM 3150 C SER B 415 -33.034 73.893 21.129 1.00 39.09 C +ATOM 3151 O SER B 415 -32.633 74.952 21.622 1.00 38.91 O +ATOM 3152 CB SER B 415 -34.364 74.182 19.032 1.00 42.31 C +ATOM 3153 OG SER B 415 -33.678 75.404 18.857 1.00 47.19 O +ATOM 3154 N LEU B 416 -32.308 72.784 21.066 1.00 37.54 N +ATOM 3155 CA LEU B 416 -30.959 72.680 21.607 1.00 35.42 C +ATOM 3156 C LEU B 416 -29.983 72.438 20.466 1.00 33.73 C +ATOM 3157 O LEU B 416 -30.169 71.525 19.664 1.00 35.00 O +ATOM 3158 CB LEU B 416 -30.890 71.522 22.597 1.00 32.17 C +ATOM 3159 CG LEU B 416 -29.653 71.487 23.476 1.00 30.60 C +ATOM 3160 CD1 LEU B 416 -29.511 72.808 24.189 1.00 31.71 C +ATOM 3161 CD2 LEU B 416 -29.782 70.375 24.473 1.00 29.33 C +ATOM 3162 N THR B 417 -28.945 73.256 20.386 1.00 32.60 N +ATOM 3163 CA THR B 417 -27.987 73.092 19.314 1.00 32.30 C +ATOM 3164 C THR B 417 -26.559 72.982 19.803 1.00 33.15 C +ATOM 3165 O THR B 417 -26.046 73.880 20.470 1.00 34.26 O +ATOM 3166 CB THR B 417 -28.090 74.238 18.301 1.00 31.02 C +ATOM 3167 OG1 THR B 417 -29.455 74.374 17.895 1.00 32.25 O +ATOM 3168 CG2 THR B 417 -27.239 73.955 17.074 1.00 25.95 C +ATOM 3169 N VAL B 418 -25.942 71.849 19.488 1.00 31.81 N +ATOM 3170 CA VAL B 418 -24.562 71.594 19.844 1.00 32.35 C +ATOM 3171 C VAL B 418 -23.730 71.913 18.616 1.00 35.03 C +ATOM 3172 O VAL B 418 -23.951 71.374 17.526 1.00 35.01 O +ATOM 3173 CB VAL B 418 -24.347 70.143 20.232 1.00 32.95 C +ATOM 3174 CG1 VAL B 418 -22.890 69.916 20.582 1.00 33.83 C +ATOM 3175 CG2 VAL B 418 -25.246 69.785 21.395 1.00 32.86 C +ATOM 3176 N CYX B 419 -22.732 72.757 18.818 1.00 37.15 N +ATOM 3177 CA CYX B 419 -21.885 73.202 17.733 1.00 39.51 C +ATOM 3178 C CYX B 419 -20.410 72.958 18.042 1.00 39.13 C +ATOM 3179 O CYX B 419 -19.759 73.784 18.694 1.00 38.71 O +ATOM 3180 CB CYX B 419 -22.127 74.688 17.536 1.00 42.24 C +ATOM 3181 SG CYX B 419 -21.761 75.237 15.859 1.00 53.62 S +ATOM 3182 N LEU B 420 -19.877 71.844 17.537 1.00 38.62 N +ATOM 3183 CA LEU B 420 -18.477 71.480 17.775 1.00 36.11 C +ATOM 3184 C LEU B 420 -17.571 71.681 16.563 1.00 35.35 C +ATOM 3185 O LEU B 420 -17.966 71.403 15.433 1.00 33.51 O +ATOM 3186 CB LEU B 420 -18.401 70.023 18.241 1.00 34.08 C +ATOM 3187 CG LEU B 420 -17.059 69.471 18.732 1.00 34.24 C +ATOM 3188 CD1 LEU B 420 -17.314 68.336 19.710 1.00 32.87 C +ATOM 3189 CD2 LEU B 420 -16.194 69.005 17.571 1.00 35.28 C +ATOM 3190 N SER B 421 -16.341 72.125 16.816 1.00 35.63 N +ATOM 3191 CA SER B 421 -15.368 72.345 15.748 1.00 36.91 C +ATOM 3192 C SER B 421 -13.926 72.273 16.242 1.00 39.28 C +ATOM 3193 O SER B 421 -13.613 72.685 17.359 1.00 40.78 O +ATOM 3194 CB SER B 421 -15.598 73.697 15.083 1.00 34.27 C +ATOM 3195 OG SER B 421 -15.407 74.749 16.008 1.00 34.47 O +ATOM 3196 N TYR B 422 -13.054 71.718 15.405 1.00 41.61 N +ATOM 3197 CA TYR B 422 -11.634 71.599 15.716 1.00 40.29 C +ATOM 3198 C TYR B 422 -10.925 72.642 14.880 1.00 42.74 C +ATOM 3199 O TYR B 422 -10.803 72.491 13.665 1.00 43.32 O +ATOM 3200 CB TYR B 422 -11.118 70.217 15.336 1.00 37.84 C +ATOM 3201 CG TYR B 422 -11.530 69.121 16.286 1.00 36.08 C +ATOM 3202 CD1 TYR B 422 -10.915 68.992 17.532 1.00 36.51 C +ATOM 3203 CD2 TYR B 422 -12.529 68.210 15.946 1.00 34.08 C +ATOM 3204 CE1 TYR B 422 -11.285 67.987 18.419 1.00 34.66 C +ATOM 3205 CE2 TYR B 422 -12.907 67.196 16.830 1.00 33.10 C +ATOM 3206 CZ TYR B 422 -12.282 67.093 18.061 1.00 34.24 C +ATOM 3207 OH TYR B 422 -12.650 66.103 18.946 1.00 36.86 O +ATOM 3208 N PRO B 423 -10.463 73.724 15.514 1.00 44.06 N +ATOM 3209 CA PRO B 423 -9.771 74.800 14.788 1.00 46.08 C +ATOM 3210 C PRO B 423 -8.510 74.361 14.032 1.00 47.65 C +ATOM 3211 O PRO B 423 -8.178 74.929 12.988 1.00 48.28 O +ATOM 3212 CB PRO B 423 -9.455 75.808 15.894 1.00 45.30 C +ATOM 3213 CG PRO B 423 -9.353 74.950 17.123 1.00 45.58 C +ATOM 3214 CD PRO B 423 -10.501 73.995 16.958 1.00 43.91 C +ATOM 3215 N SER B 424 -7.850 73.317 14.531 1.00 49.52 N +ATOM 3216 CA SER B 424 -6.631 72.803 13.919 1.00 50.25 C +ATOM 3217 C SER B 424 -6.800 72.342 12.480 1.00 50.91 C +ATOM 3218 O SER B 424 -5.976 72.685 11.636 1.00 53.22 O +ATOM 3219 CB SER B 424 -6.049 71.657 14.749 1.00 51.39 C +ATOM 3220 OG SER B 424 -6.852 70.490 14.650 1.00 55.29 O +ATOM 3221 N ASP B 425 -7.853 71.574 12.192 1.00 51.21 N +ATOM 3222 CA ASP B 425 -8.071 71.074 10.831 1.00 51.99 C +ATOM 3223 C ASP B 425 -9.452 71.337 10.212 1.00 51.71 C +ATOM 3224 O ASP B 425 -9.858 70.642 9.274 1.00 54.00 O +ATOM 3225 CB ASP B 425 -7.735 69.575 10.753 1.00 53.89 C +ATOM 3226 CG ASP B 425 -8.781 68.693 11.423 1.00 55.61 C +ATOM 3227 OD1 ASP B 425 -9.550 69.192 12.267 1.00 58.47 O +ATOM 3228 OD2 ASP B 425 -8.838 67.491 11.098 1.00 56.49 O +ATOM 3229 N GLY B 426 -10.182 72.311 10.756 1.00 50.06 N +ATOM 3230 CA GLY B 426 -11.496 72.659 10.236 1.00 47.07 C +ATOM 3231 C GLY B 426 -12.618 71.647 10.394 1.00 46.90 C +ATOM 3232 O GLY B 426 -13.750 71.919 9.988 1.00 49.90 O +ATOM 3233 N THR B 427 -12.319 70.483 10.969 1.00 44.80 N +ATOM 3234 CA THR B 427 -13.318 69.436 11.181 1.00 42.04 C +ATOM 3235 C THR B 427 -14.385 69.933 12.153 1.00 41.99 C +ATOM 3236 O THR B 427 -14.060 70.397 13.249 1.00 41.53 O +ATOM 3237 CB THR B 427 -12.677 68.173 11.793 1.00 41.13 C +ATOM 3238 OG1 THR B 427 -11.654 67.679 10.919 1.00 41.48 O +ATOM 3239 CG2 THR B 427 -13.727 67.093 12.018 1.00 38.54 C +ATOM 3240 N SER B 428 -15.654 69.823 11.762 1.00 39.94 N +ATOM 3241 CA SER B 428 -16.751 70.267 12.622 1.00 37.30 C +ATOM 3242 C SER B 428 -18.009 69.412 12.520 1.00 35.35 C +ATOM 3243 O SER B 428 -18.288 68.831 11.480 1.00 35.72 O +ATOM 3244 CB SER B 428 -17.074 71.744 12.368 1.00 37.74 C +ATOM 3245 OG SER B 428 -17.298 72.011 10.996 1.00 39.43 O +ATOM 3246 N ASN B 429 -18.746 69.322 13.626 1.00 36.82 N +ATOM 3247 CA ASN B 429 -19.985 68.532 13.713 1.00 37.34 C +ATOM 3248 C ASN B 429 -21.086 69.361 14.364 1.00 36.94 C +ATOM 3249 O ASN B 429 -20.801 70.272 15.145 1.00 38.66 O +ATOM 3250 CB ASN B 429 -19.773 67.267 14.560 1.00 38.13 C +ATOM 3251 CG ASN B 429 -18.693 66.352 14.005 1.00 37.33 C +ATOM 3252 OD1 ASN B 429 -18.669 66.061 12.813 1.00 38.85 O +ATOM 3253 ND2 ASN B 429 -17.799 65.892 14.873 1.00 36.10 N +ATOM 3254 N ILE B 430 -22.341 69.013 14.091 1.00 36.08 N +ATOM 3255 CA ILE B 430 -23.465 69.757 14.653 1.00 35.65 C +ATOM 3256 C ILE B 430 -24.711 68.904 14.838 1.00 36.61 C +ATOM 3257 O ILE B 430 -24.980 67.976 14.060 1.00 34.90 O +ATOM 3258 CB ILE B 430 -23.833 70.995 13.781 1.00 35.22 C +ATOM 3259 CG1 ILE B 430 -24.842 71.882 14.516 1.00 33.88 C +ATOM 3260 CG2 ILE B 430 -24.413 70.556 12.435 1.00 32.19 C +ATOM 3261 CD1 ILE B 430 -25.129 73.191 13.827 1.00 31.20 C +ATOM 3262 N ILE B 431 -25.485 69.260 15.860 1.00 37.19 N +ATOM 3263 CA ILE B 431 -26.713 68.556 16.182 1.00 36.07 C +ATOM 3264 C ILE B 431 -27.727 69.475 16.876 1.00 36.23 C +ATOM 3265 O ILE B 431 -27.363 70.338 17.676 1.00 37.39 O +ATOM 3266 CB ILE B 431 -26.414 67.299 17.045 1.00 35.86 C +ATOM 3267 CG1 ILE B 431 -27.691 66.508 17.298 1.00 39.33 C +ATOM 3268 CG2 ILE B 431 -25.772 67.683 18.368 1.00 38.48 C +ATOM 3269 CD1 ILE B 431 -28.392 66.079 16.025 1.00 46.58 C +ATOM 3270 N THR B 432 -28.997 69.312 16.513 1.00 37.02 N +ATOM 3271 CA THR B 432 -30.091 70.093 17.085 1.00 35.30 C +ATOM 3272 C THR B 432 -31.203 69.152 17.474 1.00 34.72 C +ATOM 3273 O THR B 432 -31.449 68.167 16.789 1.00 34.80 O +ATOM 3274 CB THR B 432 -30.681 71.051 16.076 1.00 33.73 C +ATOM 3275 OG1 THR B 432 -29.652 71.913 15.597 1.00 37.42 O +ATOM 3276 CG2 THR B 432 -31.782 71.875 16.718 1.00 34.29 C +ATOM 3277 N ALA B 433 -31.906 69.480 18.546 1.00 35.16 N +ATOM 3278 CA ALA B 433 -33.007 68.649 19.004 1.00 36.48 C +ATOM 3279 C ALA B 433 -33.983 69.486 19.809 1.00 38.03 C +ATOM 3280 O ALA B 433 -33.606 70.511 20.372 1.00 39.59 O +ATOM 3281 CB ALA B 433 -32.479 67.506 19.840 1.00 35.37 C +ATOM 3282 N SER B 434 -35.245 69.069 19.827 1.00 39.60 N +ATOM 3283 CA SER B 434 -36.271 69.781 20.582 1.00 42.80 C +ATOM 3284 C SER B 434 -36.407 69.206 21.981 1.00 43.85 C +ATOM 3285 O SER B 434 -36.508 67.989 22.162 1.00 45.52 O +ATOM 3286 CB SER B 434 -37.621 69.736 19.859 1.00 43.03 C +ATOM 3287 OG SER B 434 -37.578 70.553 18.701 1.00 51.40 O +ATOM 3288 N VAL B 435 -36.380 70.088 22.973 1.00 42.99 N +ATOM 3289 CA VAL B 435 -36.498 69.675 24.360 1.00 43.42 C +ATOM 3290 C VAL B 435 -37.204 70.751 25.174 1.00 44.97 C +ATOM 3291 O VAL B 435 -36.913 71.942 25.014 1.00 44.54 O +ATOM 3292 CB VAL B 435 -35.115 69.492 25.004 1.00 42.57 C +ATOM 3293 CG1 VAL B 435 -35.261 68.824 26.355 1.00 42.89 C +ATOM 3294 CG2 VAL B 435 -34.194 68.709 24.103 1.00 41.69 C +ATOM 3295 N ASP B 436 -38.126 70.340 26.045 1.00 45.38 N +ATOM 3296 CA ASP B 436 -38.812 71.298 26.903 1.00 46.69 C +ATOM 3297 C ASP B 436 -38.272 71.151 28.318 1.00 46.98 C +ATOM 3298 O ASP B 436 -38.669 70.247 29.057 1.00 48.55 O +ATOM 3299 CB ASP B 436 -40.328 71.085 26.904 1.00 49.19 C +ATOM 3300 CG ASP B 436 -41.075 72.160 27.701 1.00 52.37 C +ATOM 3301 OD1 ASP B 436 -40.429 73.023 28.342 1.00 52.53 O +ATOM 3302 OD2 ASP B 436 -42.323 72.148 27.675 1.00 55.85 O +ATOM 3303 N LEU B 437 -37.391 72.066 28.700 1.00 45.08 N +ATOM 3304 CA LEU B 437 -36.791 72.043 30.026 1.00 44.49 C +ATOM 3305 C LEU B 437 -37.835 71.987 31.137 1.00 44.36 C +ATOM 3306 O LEU B 437 -37.685 71.233 32.099 1.00 44.85 O +ATOM 3307 CB LEU B 437 -35.931 73.282 30.236 1.00 45.35 C +ATOM 3308 CG LEU B 437 -34.833 73.584 29.220 1.00 46.08 C +ATOM 3309 CD1 LEU B 437 -34.089 74.832 29.667 1.00 46.08 C +ATOM 3310 CD2 LEU B 437 -33.879 72.409 29.094 1.00 45.39 C +ATOM 3311 N LYS B 438 -38.885 72.791 31.000 1.00 43.99 N +ATOM 3312 CA LYS B 438 -39.947 72.852 31.994 1.00 44.14 C +ATOM 3313 C LYS B 438 -40.512 71.461 32.272 1.00 44.87 C +ATOM 3314 O LYS B 438 -40.765 71.091 33.424 1.00 43.70 O +ATOM 3315 CB LYS B 438 -41.057 73.784 31.513 1.00 45.21 C +ATOM 3316 CG LYS B 438 -42.063 74.147 32.586 1.00 48.48 C +ATOM 3317 CD LYS B 438 -43.338 74.766 32.021 1.00 50.32 C +ATOM 3318 CE LYS B 438 -43.105 76.137 31.440 1.00 51.75 C +ATOM 3319 NZ LYS B 438 -44.366 76.754 30.938 1.00 53.45 N +ATOM 3320 N ALA B 439 -40.648 70.671 31.211 1.00 45.33 N +ATOM 3321 CA ALA B 439 -41.188 69.320 31.318 1.00 44.93 C +ATOM 3322 C ALA B 439 -40.209 68.275 31.842 1.00 45.15 C +ATOM 3323 O ALA B 439 -40.604 67.140 32.095 1.00 46.09 O +ATOM 3324 CB ALA B 439 -41.743 68.879 29.970 1.00 43.96 C +ATOM 3325 N ILE B 440 -38.949 68.651 32.049 1.00 45.83 N +ATOM 3326 CA ILE B 440 -37.950 67.683 32.508 1.00 44.29 C +ATOM 3327 C ILE B 440 -37.168 68.005 33.778 1.00 44.11 C +ATOM 3328 O ILE B 440 -37.002 67.136 34.641 1.00 46.47 O +ATOM 3329 CB ILE B 440 -36.974 67.341 31.361 1.00 43.90 C +ATOM 3330 CG1 ILE B 440 -37.752 66.663 30.227 1.00 43.66 C +ATOM 3331 CG2 ILE B 440 -35.857 66.420 31.855 1.00 41.68 C +ATOM 3332 CD1 ILE B 440 -37.271 67.019 28.842 1.00 46.16 C +ATOM 3333 N LEU B 441 -36.670 69.232 33.892 1.00 42.40 N +ATOM 3334 CA LEU B 441 -35.896 69.626 35.062 1.00 40.30 C +ATOM 3335 C LEU B 441 -36.752 70.442 36.019 1.00 40.23 C +ATOM 3336 O LEU B 441 -37.802 70.958 35.631 1.00 39.70 O +ATOM 3337 CB LEU B 441 -34.689 70.463 34.632 1.00 39.55 C +ATOM 3338 CG LEU B 441 -33.805 69.920 33.505 1.00 40.96 C +ATOM 3339 CD1 LEU B 441 -32.882 71.007 33.013 1.00 41.33 C +ATOM 3340 CD2 LEU B 441 -33.011 68.722 33.966 1.00 41.47 C +ATOM 3341 N PRO B 442 -36.359 70.497 37.306 1.00 41.01 N +ATOM 3342 CA PRO B 442 -37.072 71.324 38.291 1.00 40.98 C +ATOM 3343 C PRO B 442 -36.633 72.782 38.088 1.00 41.94 C +ATOM 3344 O PRO B 442 -35.697 73.057 37.328 1.00 42.33 O +ATOM 3345 CB PRO B 442 -36.576 70.768 39.626 1.00 39.51 C +ATOM 3346 CG PRO B 442 -35.168 70.363 39.313 1.00 38.82 C +ATOM 3347 CD PRO B 442 -35.319 69.682 37.964 1.00 40.53 C +ATOM 3348 N GLU B 443 -37.292 73.715 38.763 1.00 41.56 N +ATOM 3349 CA GLU B 443 -36.950 75.119 38.608 1.00 40.93 C +ATOM 3350 C GLU B 443 -35.473 75.426 38.802 1.00 39.84 C +ATOM 3351 O GLU B 443 -34.876 76.147 38.008 1.00 40.36 O +ATOM 3352 CB GLU B 443 -37.756 75.961 39.575 1.00 44.42 C +ATOM 3353 CG GLU B 443 -39.236 75.926 39.350 1.00 50.90 C +ATOM 3354 CD GLU B 443 -39.970 76.731 40.395 1.00 55.68 C +ATOM 3355 OE1 GLU B 443 -39.888 77.984 40.363 1.00 56.17 O +ATOM 3356 OE2 GLU B 443 -40.612 76.100 41.263 1.00 59.69 O +ATOM 3357 N TRP B 444 -34.891 74.878 39.860 1.00 37.87 N +ATOM 3358 CA TRP B 444 -33.493 75.120 40.166 1.00 36.86 C +ATOM 3359 C TRP B 444 -32.577 73.974 39.825 1.00 36.73 C +ATOM 3360 O TRP B 444 -32.659 72.903 40.420 1.00 39.61 O +ATOM 3361 CB TRP B 444 -33.346 75.456 41.635 1.00 38.42 C +ATOM 3362 CG TRP B 444 -34.009 76.721 41.970 1.00 40.25 C +ATOM 3363 CD1 TRP B 444 -35.292 76.887 42.395 1.00 39.96 C +ATOM 3364 CD2 TRP B 444 -33.438 78.029 41.880 1.00 41.72 C +ATOM 3365 NE1 TRP B 444 -35.562 78.219 42.576 1.00 42.39 N +ATOM 3366 CE2 TRP B 444 -34.435 78.944 42.268 1.00 43.56 C +ATOM 3367 CE3 TRP B 444 -32.172 78.514 41.514 1.00 39.68 C +ATOM 3368 CZ2 TRP B 444 -34.218 80.326 42.297 1.00 45.37 C +ATOM 3369 CZ3 TRP B 444 -31.949 79.881 41.543 1.00 40.59 C +ATOM 3370 CH2 TRP B 444 -32.967 80.774 41.933 1.00 44.88 C +ATOM 3371 N VAL B 445 -31.681 74.221 38.882 1.00 35.81 N +ATOM 3372 CA VAL B 445 -30.722 73.216 38.453 1.00 35.62 C +ATOM 3373 C VAL B 445 -29.278 73.619 38.780 1.00 37.18 C +ATOM 3374 O VAL B 445 -29.003 74.704 39.308 1.00 35.16 O +ATOM 3375 CB VAL B 445 -30.824 72.951 36.929 1.00 33.24 C +ATOM 3376 CG1 VAL B 445 -32.169 72.349 36.591 1.00 33.97 C +ATOM 3377 CG2 VAL B 445 -30.613 74.237 36.151 1.00 30.12 C +ATOM 3378 N SER B 446 -28.367 72.702 38.482 1.00 38.42 N +ATOM 3379 CA SER B 446 -26.940 72.898 38.680 1.00 38.87 C +ATOM 3380 C SER B 446 -26.323 72.452 37.370 1.00 37.67 C +ATOM 3381 O SER B 446 -26.718 71.423 36.822 1.00 38.81 O +ATOM 3382 CB SER B 446 -26.426 72.017 39.822 1.00 39.44 C +ATOM 3383 OG SER B 446 -26.227 72.773 41.009 1.00 44.60 O +ATOM 3384 N VAL B 447 -25.404 73.247 36.833 1.00 37.32 N +ATOM 3385 CA VAL B 447 -24.757 72.888 35.573 1.00 36.75 C +ATOM 3386 C VAL B 447 -23.294 72.547 35.760 1.00 36.96 C +ATOM 3387 O VAL B 447 -22.652 72.995 36.709 1.00 37.26 O +ATOM 3388 CB VAL B 447 -24.856 74.010 34.510 1.00 36.22 C +ATOM 3389 CG1 VAL B 447 -26.293 74.209 34.095 1.00 36.34 C +ATOM 3390 CG2 VAL B 447 -24.251 75.307 35.033 1.00 34.10 C +ATOM 3391 N GLY B 448 -22.770 71.745 34.842 1.00 37.98 N +ATOM 3392 CA GLY B 448 -21.373 71.369 34.907 1.00 37.20 C +ATOM 3393 C GLY B 448 -21.009 70.308 33.901 1.00 35.85 C +ATOM 3394 O GLY B 448 -21.746 70.044 32.943 1.00 35.52 O +ATOM 3395 N PHE B 449 -19.858 69.694 34.135 1.00 36.72 N +ATOM 3396 CA PHE B 449 -19.364 68.638 33.270 1.00 37.67 C +ATOM 3397 C PHE B 449 -19.159 67.359 34.054 1.00 38.79 C +ATOM 3398 O PHE B 449 -19.127 67.361 35.286 1.00 39.13 O +ATOM 3399 CB PHE B 449 -18.028 69.027 32.653 1.00 36.33 C +ATOM 3400 CG PHE B 449 -18.046 70.344 31.947 1.00 36.26 C +ATOM 3401 CD1 PHE B 449 -18.378 70.421 30.605 1.00 34.87 C +ATOM 3402 CD2 PHE B 449 -17.689 71.503 32.616 1.00 36.24 C +ATOM 3403 CE1 PHE B 449 -18.354 71.637 29.936 1.00 33.43 C +ATOM 3404 CE2 PHE B 449 -17.662 72.721 31.953 1.00 37.68 C +ATOM 3405 CZ PHE B 449 -17.994 72.785 30.605 1.00 34.70 C +ATOM 3406 N SER B 450 -19.022 66.264 33.321 1.00 40.19 N +ATOM 3407 CA SER B 450 -18.783 64.961 33.913 1.00 42.54 C +ATOM 3408 C SER B 450 -18.194 64.028 32.856 1.00 45.65 C +ATOM 3409 O SER B 450 -18.247 64.307 31.652 1.00 44.84 O +ATOM 3410 CB SER B 450 -20.069 64.368 34.498 1.00 39.68 C +ATOM 3411 OG SER B 450 -20.973 63.992 33.483 1.00 39.48 O +ATOM 3412 N GLY B 451 -17.598 62.937 33.321 1.00 49.06 N +ATOM 3413 CA GLY B 451 -17.002 61.972 32.416 1.00 49.71 C +ATOM 3414 C GLY B 451 -16.521 60.749 33.168 1.00 50.39 C +ATOM 3415 O GLY B 451 -16.641 60.669 34.396 1.00 50.98 O +ATOM 3416 N GLY B 452 -15.968 59.794 32.429 1.00 50.86 N +ATOM 3417 CA GLY B 452 -15.473 58.583 33.048 1.00 50.99 C +ATOM 3418 C GLY B 452 -14.489 57.815 32.189 1.00 52.15 C +ATOM 3419 O GLY B 452 -14.242 58.163 31.027 1.00 50.94 O +ATOM 3420 N VAL B 453 -13.895 56.793 32.804 1.00 54.65 N +ATOM 3421 CA VAL B 453 -12.922 55.887 32.182 1.00 55.55 C +ATOM 3422 C VAL B 453 -13.185 54.536 32.857 1.00 57.42 C +ATOM 3423 O VAL B 453 -12.765 54.309 33.995 1.00 57.81 O +ATOM 3424 CB VAL B 453 -11.448 56.331 32.460 1.00 54.39 C +ATOM 3425 CG1 VAL B 453 -10.477 55.305 31.912 1.00 53.59 C +ATOM 3426 CG2 VAL B 453 -11.162 57.685 31.825 1.00 53.53 C +ATOM 3427 N GLY B 454 -13.910 53.660 32.165 1.00 59.36 N +ATOM 3428 CA GLY B 454 -14.261 52.361 32.727 1.00 62.88 C +ATOM 3429 C GLY B 454 -13.255 51.241 32.541 1.00 63.66 C +ATOM 3430 O GLY B 454 -13.513 50.088 32.930 1.00 65.41 O +ATOM 3431 N ASN B 455 -12.103 51.589 31.975 1.00 62.55 N +ATOM 3432 CA ASN B 455 -11.042 50.629 31.716 1.00 62.54 C +ATOM 3433 C ASN B 455 -9.708 51.346 31.518 1.00 59.98 C +ATOM 3434 O ASN B 455 -9.449 51.912 30.454 1.00 57.16 O +ATOM 3435 CB ASN B 455 -11.397 49.801 30.475 1.00 66.29 C +ATOM 3436 CG ASN B 455 -10.231 48.976 29.964 1.00 70.12 C +ATOM 3437 OD1 ASN B 455 -9.987 48.915 28.756 1.00 71.38 O +ATOM 3438 ND2 ASN B 455 -9.498 48.340 30.882 1.00 73.20 N +ATOM 3439 N ALA B 456 -8.854 51.282 32.536 1.00 60.24 N +ATOM 3440 CA ALA B 456 -7.542 51.931 32.499 1.00 60.50 C +ATOM 3441 C ALA B 456 -6.652 51.508 31.319 1.00 59.90 C +ATOM 3442 O ALA B 456 -5.653 52.175 31.011 1.00 58.08 O +ATOM 3443 CB ALA B 456 -6.815 51.716 33.820 1.00 61.64 C +ATOM 3444 N ALA B 457 -7.020 50.409 30.659 1.00 57.63 N +ATOM 3445 CA ALA B 457 -6.262 49.922 29.510 1.00 58.53 C +ATOM 3446 C ALA B 457 -6.425 50.877 28.329 1.00 59.62 C +ATOM 3447 O ALA B 457 -5.447 51.208 27.645 1.00 58.98 O +ATOM 3448 CB ALA B 457 -6.719 48.513 29.123 1.00 57.59 C +ATOM 3449 N GLU B 458 -7.661 51.324 28.105 1.00 60.18 N +ATOM 3450 CA GLU B 458 -7.960 52.243 27.013 1.00 61.35 C +ATOM 3451 C GLU B 458 -8.153 53.682 27.503 1.00 59.22 C +ATOM 3452 O GLU B 458 -9.142 54.342 27.181 1.00 60.25 O +ATOM 3453 CB GLU B 458 -9.186 51.760 26.237 1.00 65.83 C +ATOM 3454 CG GLU B 458 -8.950 50.486 25.434 1.00 73.69 C +ATOM 3455 CD GLU B 458 -10.135 50.136 24.543 1.00 80.18 C +ATOM 3456 OE1 GLU B 458 -11.167 49.662 25.085 1.00 83.60 O +ATOM 3457 OE2 GLU B 458 -10.037 50.346 23.306 1.00 82.92 O +ATOM 3458 N PHE B 459 -7.152 54.168 28.233 1.00 56.90 N +ATOM 3459 CA PHE B 459 -7.132 55.507 28.822 1.00 54.30 C +ATOM 3460 C PHE B 459 -7.101 56.702 27.865 1.00 53.41 C +ATOM 3461 O PHE B 459 -6.441 56.671 26.820 1.00 54.98 O +ATOM 3462 CB PHE B 459 -5.940 55.611 29.783 1.00 52.97 C +ATOM 3463 CG PHE B 459 -5.740 56.982 30.376 1.00 51.52 C +ATOM 3464 CD1 PHE B 459 -4.968 57.935 29.711 1.00 50.85 C +ATOM 3465 CD2 PHE B 459 -6.319 57.318 31.604 1.00 50.33 C +ATOM 3466 CE1 PHE B 459 -4.774 59.195 30.257 1.00 52.07 C +ATOM 3467 CE2 PHE B 459 -6.132 58.577 32.165 1.00 50.48 C +ATOM 3468 CZ PHE B 459 -5.360 59.520 31.492 1.00 52.94 C +ATOM 3469 N GLU B 460 -7.774 57.773 28.290 1.00 51.43 N +ATOM 3470 CA GLU B 460 -7.840 59.046 27.570 1.00 48.96 C +ATOM 3471 C GLU B 460 -8.210 60.125 28.581 1.00 48.59 C +ATOM 3472 O GLU B 460 -8.847 59.842 29.610 1.00 47.97 O +ATOM 3473 CB GLU B 460 -8.886 59.019 26.453 1.00 47.72 C +ATOM 3474 CG GLU B 460 -10.304 59.134 26.946 1.00 45.63 C +ATOM 3475 CD GLU B 460 -11.341 58.973 25.852 1.00 47.47 C +ATOM 3476 OE1 GLU B 460 -10.992 58.670 24.683 1.00 46.51 O +ATOM 3477 OE2 GLU B 460 -12.531 59.146 26.176 1.00 48.55 O +ATOM 3478 N THR B 461 -7.777 61.353 28.316 1.00 47.58 N +ATOM 3479 CA THR B 461 -8.102 62.454 29.211 1.00 46.69 C +ATOM 3480 C THR B 461 -9.460 63.055 28.871 1.00 47.25 C +ATOM 3481 O THR B 461 -10.044 62.764 27.822 1.00 47.57 O +ATOM 3482 CB THR B 461 -7.038 63.567 29.176 1.00 45.13 C +ATOM 3483 OG1 THR B 461 -6.798 63.981 27.821 1.00 41.39 O +ATOM 3484 CG2 THR B 461 -5.756 63.077 29.822 1.00 43.92 C +ATOM 3485 N HIS B 462 -9.989 63.835 29.808 1.00 47.43 N +ATOM 3486 CA HIS B 462 -11.266 64.518 29.634 1.00 45.58 C +ATOM 3487 C HIS B 462 -11.043 65.864 30.298 1.00 45.43 C +ATOM 3488 O HIS B 462 -11.522 66.144 31.407 1.00 45.34 O +ATOM 3489 CB HIS B 462 -12.383 63.721 30.291 1.00 43.37 C +ATOM 3490 CG HIS B 462 -12.564 62.362 29.696 1.00 43.30 C +ATOM 3491 ND1 HIS B 462 -13.275 62.155 28.535 1.00 44.70 N +ATOM 3492 CD2 HIS B 462 -12.097 61.150 30.074 1.00 42.53 C +ATOM 3493 CE1 HIS B 462 -13.240 60.869 28.222 1.00 41.80 C +ATOM 3494 NE2 HIS B 462 -12.531 60.240 29.141 1.00 44.49 N +ATOM 3495 N ASP B 463 -10.229 66.660 29.610 1.00 43.88 N +ATOM 3496 CA ASP B 463 -9.823 67.977 30.072 1.00 43.43 C +ATOM 3497 C ASP B 463 -10.572 69.124 29.424 1.00 41.23 C +ATOM 3498 O ASP B 463 -10.570 69.268 28.200 1.00 42.55 O +ATOM 3499 CB ASP B 463 -8.322 68.190 29.810 1.00 46.28 C +ATOM 3500 CG ASP B 463 -7.435 67.136 30.474 1.00 48.43 C +ATOM 3501 OD1 ASP B 463 -7.936 66.270 31.243 1.00 49.67 O +ATOM 3502 OD2 ASP B 463 -6.213 67.185 30.206 1.00 50.50 O +ATOM 3503 N VAL B 464 -11.210 69.940 30.253 1.00 37.96 N +ATOM 3504 CA VAL B 464 -11.916 71.115 29.769 1.00 35.72 C +ATOM 3505 C VAL B 464 -11.013 72.297 30.120 1.00 34.68 C +ATOM 3506 O VAL B 464 -10.541 72.417 31.252 1.00 32.46 O +ATOM 3507 CB VAL B 464 -13.353 71.218 30.351 1.00 34.58 C +ATOM 3508 CG1 VAL B 464 -13.482 70.387 31.588 1.00 36.82 C +ATOM 3509 CG2 VAL B 464 -13.733 72.654 30.622 1.00 34.88 C +ATOM 3510 N LEU B 465 -10.720 73.107 29.101 1.00 36.05 N +ATOM 3511 CA LEU B 465 -9.818 74.261 29.188 1.00 36.45 C +ATOM 3512 C LEU B 465 -10.401 75.604 29.568 1.00 37.05 C +ATOM 3513 O LEU B 465 -9.732 76.409 30.227 1.00 38.04 O +ATOM 3514 CB LEU B 465 -9.091 74.439 27.855 1.00 36.12 C +ATOM 3515 CG LEU B 465 -7.904 73.527 27.518 1.00 39.17 C +ATOM 3516 CD1 LEU B 465 -8.151 72.061 27.892 1.00 38.91 C +ATOM 3517 CD2 LEU B 465 -7.627 73.661 26.032 1.00 38.68 C +ATOM 3518 N SER B 466 -11.604 75.881 29.074 1.00 37.07 N +ATOM 3519 CA SER B 466 -12.267 77.153 29.336 1.00 36.47 C +ATOM 3520 C SER B 466 -13.776 76.951 29.333 1.00 36.25 C +ATOM 3521 O SER B 466 -14.274 76.000 28.712 1.00 36.22 O +ATOM 3522 CB SER B 466 -11.861 78.184 28.274 1.00 36.40 C +ATOM 3523 OG SER B 466 -12.242 77.756 26.969 1.00 39.05 O +ATOM 3524 N TRP B 467 -14.495 77.869 29.988 1.00 35.36 N +ATOM 3525 CA TRP B 467 -15.949 77.774 30.097 1.00 33.41 C +ATOM 3526 C TRP B 467 -16.689 79.092 30.250 1.00 33.27 C +ATOM 3527 O TRP B 467 -16.468 79.850 31.197 1.00 33.06 O +ATOM 3528 CB TRP B 467 -16.299 76.878 31.277 1.00 31.90 C +ATOM 3529 CG TRP B 467 -17.729 76.518 31.400 1.00 32.61 C +ATOM 3530 CD1 TRP B 467 -18.655 76.420 30.397 1.00 32.13 C +ATOM 3531 CD2 TRP B 467 -18.376 76.102 32.592 1.00 35.17 C +ATOM 3532 NE1 TRP B 467 -19.840 75.946 30.896 1.00 31.55 N +ATOM 3533 CE2 TRP B 467 -19.700 75.738 32.243 1.00 35.95 C +ATOM 3534 CE3 TRP B 467 -17.972 75.982 33.930 1.00 35.64 C +ATOM 3535 CZ2 TRP B 467 -20.623 75.266 33.195 1.00 38.18 C +ATOM 3536 CZ3 TRP B 467 -18.881 75.516 34.874 1.00 35.52 C +ATOM 3537 CH2 TRP B 467 -20.193 75.158 34.501 1.00 37.68 C +ATOM 3538 N TYR B 468 -17.608 79.327 29.322 1.00 34.01 N +ATOM 3539 CA TYR B 468 -18.432 80.516 29.334 1.00 32.30 C +ATOM 3540 C TYR B 468 -19.880 80.070 29.486 1.00 31.97 C +ATOM 3541 O TYR B 468 -20.334 79.144 28.805 1.00 29.96 O +ATOM 3542 CB TYR B 468 -18.282 81.270 28.025 1.00 34.86 C +ATOM 3543 CG TYR B 468 -19.240 82.425 27.925 1.00 40.32 C +ATOM 3544 CD1 TYR B 468 -18.963 83.628 28.573 1.00 43.48 C +ATOM 3545 CD2 TYR B 468 -20.446 82.308 27.227 1.00 40.15 C +ATOM 3546 CE1 TYR B 468 -19.857 84.686 28.539 1.00 44.79 C +ATOM 3547 CE2 TYR B 468 -21.350 83.361 27.190 1.00 43.20 C +ATOM 3548 CZ TYR B 468 -21.044 84.549 27.852 1.00 45.07 C +ATOM 3549 OH TYR B 468 -21.916 85.609 27.853 1.00 48.39 O +ATOM 3550 N PHE B 469 -20.608 80.726 30.378 1.00 30.74 N +ATOM 3551 CA PHE B 469 -22.003 80.380 30.571 1.00 31.51 C +ATOM 3552 C PHE B 469 -22.866 81.595 30.856 1.00 33.22 C +ATOM 3553 O PHE B 469 -22.518 82.457 31.664 1.00 34.45 O +ATOM 3554 CB PHE B 469 -22.172 79.357 31.696 1.00 30.42 C +ATOM 3555 CG PHE B 469 -23.575 78.850 31.840 1.00 28.98 C +ATOM 3556 CD1 PHE B 469 -23.997 77.744 31.118 1.00 31.52 C +ATOM 3557 CD2 PHE B 469 -24.492 79.505 32.654 1.00 28.76 C +ATOM 3558 CE1 PHE B 469 -25.322 77.289 31.197 1.00 33.01 C +ATOM 3559 CE2 PHE B 469 -25.816 79.062 32.743 1.00 30.96 C +ATOM 3560 CZ PHE B 469 -26.233 77.951 32.010 1.00 31.87 C +ATOM 3561 N THR B 470 -24.001 81.653 30.178 1.00 34.34 N +ATOM 3562 CA THR B 470 -24.943 82.735 30.368 1.00 34.34 C +ATOM 3563 C THR B 470 -26.338 82.160 30.246 1.00 35.09 C +ATOM 3564 O THR B 470 -26.612 81.341 29.369 1.00 34.39 O +ATOM 3565 CB THR B 470 -24.748 83.861 29.341 1.00 33.57 C +ATOM 3566 OG1 THR B 470 -25.570 84.976 29.702 1.00 34.02 O +ATOM 3567 CG2 THR B 470 -25.129 83.398 27.961 1.00 31.76 C +ATOM 3568 N SER B 471 -27.195 82.553 31.177 1.00 37.91 N +ATOM 3569 CA SER B 471 -28.582 82.114 31.222 1.00 38.59 C +ATOM 3570 C SER B 471 -29.451 83.336 31.418 1.00 40.76 C +ATOM 3571 O SER B 471 -29.010 84.341 31.971 1.00 41.05 O +ATOM 3572 CB SER B 471 -28.790 81.161 32.390 1.00 38.28 C +ATOM 3573 OG SER B 471 -29.958 81.494 33.118 1.00 41.94 O +ATOM 3574 N ASN B 472 -30.702 83.235 31.004 1.00 44.39 N +ATOM 3575 CA ASN B 472 -31.617 84.352 31.155 1.00 48.56 C +ATOM 3576 C ASN B 472 -33.079 83.955 31.017 1.00 50.23 C +ATOM 3577 O ASN B 472 -33.458 83.305 30.042 1.00 51.43 O +ATOM 3578 CB ASN B 472 -31.272 85.435 30.148 1.00 53.10 C +ATOM 3579 CG ASN B 472 -32.216 86.612 30.220 1.00 58.03 C +ATOM 3580 OD1 ASN B 472 -33.150 86.703 29.424 1.00 62.28 O +ATOM 3581 ND2 ASN B 472 -31.986 87.519 31.178 1.00 58.05 N +ATOM 3582 N LEU B 473 -33.888 84.370 31.997 1.00 52.10 N +ATOM 3583 CA LEU B 473 -35.328 84.087 32.054 1.00 52.81 C +ATOM 3584 C LEU B 473 -36.217 84.961 31.160 1.00 54.99 C +ATOM 3585 O LEU B 473 -36.478 86.130 31.485 1.00 57.98 O +ATOM 3586 CB LEU B 473 -35.811 84.195 33.496 1.00 49.37 C +ATOM 3587 CG LEU B 473 -35.741 82.886 34.263 1.00 49.21 C +ATOM 3588 CD1 LEU B 473 -36.049 83.112 35.722 1.00 50.29 C +ATOM 3589 CD2 LEU B 473 -36.730 81.918 33.658 1.00 49.25 C +ATOM 3590 N GLU B 474 -36.725 84.378 30.073 1.00 52.71 N +TER 3591 GLU B 474 +ATOM 3591 C1 4YB C 475 -32.314 86.676 -17.512 0.50 40.55 C +ATOM 3592 C2 4YB C 475 -32.267 85.331 -16.801 0.50 38.92 C +ATOM 3593 C3 4YB C 475 -31.401 85.426 -15.519 0.50 38.92 C +ATOM 3594 C4 4YB C 475 -30.018 85.996 -15.893 0.50 39.48 C +ATOM 3595 C5 4YB C 475 -30.179 87.244 -16.720 0.50 40.95 C +ATOM 3596 C6 4YB C 475 -28.843 87.761 -17.172 0.50 40.40 C +ATOM 3597 C2N 4YB C 475 -34.053 83.694 -16.927 0.50 38.81 C +ATOM 3598 CME 4YB C 475 -35.482 83.315 -16.579 0.50 37.52 C +ATOM 3599 N2 4YB C 475 -33.618 84.882 -16.504 0.50 39.15 N +ATOM 3600 O3 4YB C 475 -31.300 84.139 -14.917 0.50 38.46 O +ATOM 3601 O4 4YB C 475 -29.302 86.520 -14.770 0.50 39.18 O +ATOM 3602 O5 4YB C 475 -30.993 87.010 -17.879 0.50 39.83 O +ATOM 3603 O6 4YB C 475 -28.277 86.903 -18.144 0.50 41.36 O +ATOM 3604 O2N 4YB C 475 -33.345 82.901 -17.556 0.50 38.33 O +TER 3605 4YB C 475 +ATOM 3605 O1 ROH C 476 -33.061 86.580 -18.668 0.50 43.28 O +TER 3606 ROH C 476 +ATOM 3606 C1 0YB C 477 -28.701 85.951 -13.705 0.50 37.52 C +ATOM 3607 C2 0YB C 477 -27.758 86.912 -13.011 0.50 37.86 C +ATOM 3608 C3 0YB C 477 -26.905 86.071 -12.095 0.50 36.30 C +ATOM 3609 C4 0YB C 477 -27.777 85.183 -11.205 0.50 35.75 C +ATOM 3610 C5 0YB C 477 -28.845 84.448 -11.996 0.50 34.83 C +ATOM 3611 C6 0YB C 477 -29.784 83.719 -11.106 0.50 34.00 C +ATOM 3612 C2N 0YB C 477 -26.878 88.920 -13.982 0.50 42.46 C +ATOM 3613 CME 0YB C 477 -25.922 89.624 -14.952 0.50 42.72 C +ATOM 3614 N2 0YB C 477 -26.896 87.593 -13.966 0.50 40.70 N +ATOM 3615 O3 0YB C 477 -26.119 86.920 -11.292 0.50 34.15 O +ATOM 3616 O4 0YB C 477 -26.954 84.247 -10.535 0.50 36.68 O +ATOM 3617 O5 0YB C 477 -29.602 85.373 -12.793 0.50 36.92 O +ATOM 3618 O6 0YB C 477 -30.623 84.608 -10.410 0.50 32.70 O +ATOM 3619 O2N 0YB C 477 -27.662 89.594 -13.328 0.50 42.51 O +TER 3620 0YB C 477 +ATOM 3620 C1 4YB D 478 -13.279 45.201 32.861 0.50 39.67 C +ATOM 3621 C2 4YB D 478 -13.290 45.678 31.411 0.50 39.95 C +ATOM 3622 C3 4YB D 478 -14.132 46.975 31.301 0.50 39.83 C +ATOM 3623 C4 4YB D 478 -15.537 46.642 31.893 0.50 39.61 C +ATOM 3624 C5 4YB D 478 -15.413 46.094 33.292 0.50 40.16 C +ATOM 3625 C6 4YB D 478 -16.748 45.727 33.864 0.50 38.97 C +ATOM 3626 C2N 4YB D 478 -11.481 45.207 29.878 0.50 36.84 C +ATOM 3627 CME 4YB D 478 -10.043 45.482 29.466 0.50 36.12 C +ATOM 3628 N2 4YB D 478 -11.939 45.876 30.936 0.50 38.80 N +ATOM 3629 O3 4YB D 478 -14.282 47.307 29.926 0.50 39.42 O +ATOM 3630 O4 4YB D 478 -16.573 47.675 31.894 0.50 39.01 O +ATOM 3631 O5 4YB D 478 -14.610 44.920 33.311 0.50 39.16 O +ATOM 3632 O6 4YB D 478 -17.272 44.639 33.157 0.50 41.81 O +ATOM 3633 O2N 4YB D 478 -12.164 44.425 29.227 0.50 34.53 O +TER 3634 4YB D 478 +ATOM 3634 O1 ROH D 479 -12.540 44.025 32.978 0.50 43.38 O +TER 3635 ROH D 479 +ATOM 3635 C1 0YA D 480 -16.527 49.046 31.831 0.50 38.43 C +ATOM 3636 C2 0YA D 480 -17.778 49.772 32.309 0.50 38.49 C +ATOM 3637 C3 0YA D 480 -18.610 50.407 31.223 0.50 37.18 C +ATOM 3638 C4 0YA D 480 -17.720 51.109 30.204 0.50 36.00 C +ATOM 3639 C5 0YA D 480 -16.689 50.140 29.650 0.50 34.86 C +ATOM 3640 C6 0YA D 480 -15.772 50.912 28.727 0.50 33.50 C +ATOM 3641 C2N 0YA D 480 -18.672 49.104 34.407 0.50 42.00 C +ATOM 3642 CME 0YA D 480 -19.616 48.286 35.253 0.50 41.69 C +ATOM 3643 N2 0YA D 480 -18.633 48.901 33.087 0.50 39.97 N +ATOM 3644 O3 0YA D 480 -19.433 51.377 31.858 0.50 35.66 O +ATOM 3645 O4 0YA D 480 -18.538 51.571 29.156 0.50 36.68 O +ATOM 3646 O5 0YA D 480 -15.854 49.578 30.696 0.50 37.38 O +ATOM 3647 O6 0YA D 480 -14.925 51.759 29.470 0.50 33.10 O +ATOM 3648 O2N 0YA D 480 -17.879 49.880 34.956 0.50 42.89 O +TER 3649 0YA D 480 +ATOM 3649 MN MN A 481 -21.408 80.273 -3.837 1.00 30.97 MN +ATOM 3650 CA CA A 482 -24.813 81.543 -6.493 1.00 57.22 CA +TER 3651 CA A 482 +ATOM 3651 C1 0YB A 483 -16.029 97.046 -9.794 1.00 77.19 C +ATOM 3652 C2 0YB A 483 -16.013 98.002 -11.010 1.00 82.15 C +ATOM 3653 C3 0YB A 483 -14.796 98.956 -10.853 1.00 82.88 C +ATOM 3654 C4 0YB A 483 -15.038 99.779 -9.591 1.00 83.22 C +ATOM 3655 C5 0YB A 483 -15.226 98.845 -8.371 1.00 82.93 C +ATOM 3656 C6 0YB A 483 -15.678 99.643 -7.149 1.00 82.07 C +ATOM 3657 C2N 0YB A 483 -16.688 97.772 -13.327 1.00 88.62 C +ATOM 3658 CME 0YB A 483 -16.607 96.975 -14.619 1.00 86.41 C +ATOM 3659 N2 0YB A 483 -15.996 97.292 -12.282 1.00 87.65 N +ATOM 3660 O3 0YB A 483 -14.634 99.824 -11.984 1.00 79.76 O +ATOM 3661 O4 0YB A 483 -13.947 100.675 -9.364 1.00 80.51 O +ATOM 3662 O5 0YB A 483 -16.250 97.831 -8.611 1.00 81.06 O +ATOM 3663 O6 0YB A 483 -16.977 100.210 -7.343 1.00 82.03 O +ATOM 3664 O2N 0YB A 483 -17.385 98.803 -13.269 1.00 89.68 O +TER 3665 0YB A 483 +ATOM 3665 MN MN B 484 -24.097 57.499 23.802 1.00 38.25 MN +ATOM 3666 CA CA B 485 -20.600 55.103 25.587 1.00 52.94 CA +TER 3667 CA B 485 +END diff --git a/test/Test_PrepareForLeap/1qos.pdb b/test/Test_PrepareForLeap/1qos.pdb new file mode 100644 index 0000000000..9c444fcea1 --- /dev/null +++ b/test/Test_PrepareForLeap/1qos.pdb @@ -0,0 +1,4274 @@ +HEADER LECTIN 16-NOV-99 1QOS +TITLE LECTIN UEA-II COMPLEXED WITH CHITOBIOSE +CAVEAT 1QOS NAG D 2 HAS WRONG CHIRALITY AT ATOM C1 +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: CHITIN BINDING LECTIN, UEA-II; +COMPND 3 CHAIN: A, B +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: ULEX EUROPAEUS; +SOURCE 3 ORGANISM_COMMON: FURZE; +SOURCE 4 ORGANISM_TAXID: 3902; +SOURCE 5 ORGAN: SEED +KEYWDS LECTIN, CARBOHYDRATE BINDING, N-ACETYLGLUCOSAMINE +EXPDTA X-RAY DIFFRACTION +AUTHOR R.LORIS,H.DE GREVE,M.-H.DAO-THI,J.MESSENS,A.IMBERTY,L.WYNS +REVDAT 6 29-JUL-20 1QOS 1 CAVEAT COMPND REMARK HETNAM +REVDAT 6 2 1 LINK SITE ATOM +REVDAT 5 24-JUL-19 1QOS 1 REMARK LINK +REVDAT 4 21-JUL-09 1QOS 1 REMARK DBREF +REVDAT 3 24-FEB-09 1QOS 1 VERSN +REVDAT 2 02-SEP-00 1QOS 1 JRNL +REVDAT 1 07-FEB-00 1QOS 0 +JRNL AUTH R.LORIS,H.DE GREVE,M.-H.DAO-THI,J.MESSENS,A.IMBERTY,L.WYNS +JRNL TITL STRUCTURAL BASIS OF CARBOHYDRATE RECOGNITION BY LECTIN II +JRNL TITL 2 FROM ULEX EUROPAEUS, A PROTEIN WITH A PROMISCUOUS +JRNL TITL 3 CARBOHYDRATE BINDING SITE +JRNL REF J.MOL.BIOL. V. 301 987 2000 +JRNL REFN ISSN 0022-2836 +JRNL PMID 10966800 +JRNL DOI 10.1006/JMBI.2000.4016 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH J.BOUCKAERT,T.W.HAMELRYCK,L.WYNS,R.LORIS,T.W.HAMELRYCK +REMARK 1 TITL NOVEL STRUCTURES OF PLANT LECTINS AND THEIR COMPLEXES WITH +REMARK 1 TITL 2 CARBOHYDRATES +REMARK 1 REF CURR.OPIN.STRUCT.BIOL. V. 9 572 1999 +REMARK 1 REFN ISSN 0959-440X +REMARK 1 PMID 10508764 +REMARK 1 DOI 10.1016/S0959-440X(99)00007-X +REMARK 1 REFERENCE 2 +REMARK 1 AUTH M.-H.DAO-THI,P.RIZKALLAH,L.WYNS,F.POORTMANS,R.LORIS +REMARK 1 TITL THE QUATERNARY STRUCTURE OF UEA-II, THE CHITOBIOSE SPECIFIC +REMARK 1 TITL 2 LECTIN FROM GORSE +REMARK 1 REF ACTA CRYSTALLOGR.,SECT.D V. 54 844 1998 +REMARK 1 REFN ISSN 0907-4449 +REMARK 1 PMID 9757099 +REMARK 1 DOI 10.1107/S0907444998001218 +REMARK 1 REFERENCE 3 +REMARK 1 AUTH R.LORIS,T.W.HAMELRYCK,J.BOUCKAERT,L.WYNS +REMARK 1 TITL LEGUME LECTIN STRUCTURE +REMARK 1 REF BIOCHIM.BIOPHYS.ACTA V.1383 9 1998 +REMARK 1 REFN ISSN 0006-3002 +REMARK 1 PMID 9546043 +REMARK 1 DOI 10.1016/S0167-4838(97)00182-9 +REMARK 2 +REMARK 2 RESOLUTION. 2.95 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : X-PLOR 3.8 +REMARK 3 AUTHORS : BRUNGER +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.95 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 0.000 +REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 +REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 98.2 +REMARK 3 NUMBER OF REFLECTIONS : 12117 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM +REMARK 3 R VALUE (WORKING SET) : 0.189 +REMARK 3 FREE R VALUE : 0.223 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 8.000 +REMARK 3 FREE R VALUE TEST SET COUNT : 970 +REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : 8 +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.75 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 3.08 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.10 +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 1355 +REMARK 3 BIN R VALUE (WORKING SET) : 0.2893 +REMARK 3 BIN FREE R VALUE : 0.3527 +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 8.60 +REMARK 3 BIN FREE R VALUE TEST SET COUNT : 127 +REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 3590 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 76 +REMARK 3 SOLVENT ATOMS : 0 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM SIGMAA (A) : NULL +REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL +REMARK 3 +REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM C-V SIGMAA (A) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 BOND LENGTHS (A) : 0.008 +REMARK 3 BOND ANGLES (DEGREES) : 1.511 +REMARK 3 DIHEDRAL ANGLES (DEGREES) : 28.89 +REMARK 3 IMPROPER ANGLES (DEGREES) : 1.132 +REMARK 3 +REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA +REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 NCS MODEL : NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT +REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL +REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 PARAMETER FILE 1 : NULL +REMARK 3 TOPOLOGY FILE 1 : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1QOS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 16-NOV-99. +REMARK 100 THE DEPOSITION ID IS D_1290004391. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : NULL +REMARK 200 TEMPERATURE (KELVIN) : 287.0 +REMARK 200 PH : 6.50 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : EMBL/DESY, HAMBURG +REMARK 200 BEAMLINE : X11 +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 0.909 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : MIRRORS +REMARK 200 +REMARK 200 DETECTOR TYPE : IMAGE PLATE +REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO +REMARK 200 DATA SCALING SOFTWARE : SCALEPACK +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 12117 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.950 +REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 98.2 +REMARK 200 DATA REDUNDANCY : 3.910 +REMARK 200 R MERGE (I) : 0.13500 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 10.1800 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.95 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.08 +REMARK 200 COMPLETENESS FOR SHELL (%) : 99.1 +REMARK 200 DATA REDUNDANCY IN SHELL : 4.02 +REMARK 200 R MERGE FOR SHELL (I) : 0.55000 +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : 3.240 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: X-PLOR 3.8 +REMARK 200 STARTING MODEL: UEA-II COMPLEXED WITH NAG (1QOO) +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 54.54 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.71 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: PH 6.50 +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -Y,X-Y,Z+1/3 +REMARK 290 3555 -X+Y,-X,Z+2/3 +REMARK 290 4555 Y,X,-Z +REMARK 290 5555 X-Y,-Y,-Z+2/3 +REMARK 290 6555 -X,-X+Y,-Z+1/3 +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 29.00667 +REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 58.01333 +REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 58.01333 +REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 29.00667 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC +REMARK 350 SOFTWARE USED: PQS +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 350 BIOMT1 2 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 2 0.000000 -1.000000 0.000000 183.64935 +REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 58.01333 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 ASN A 1 +REMARK 465 LEU A 2 +REMARK 465 ALA A 240 +REMARK 465 ASN A 241 +REMARK 465 ASN A 242 +REMARK 465 ASN B 1 +REMARK 465 LEU B 2 +REMARK 465 ALA B 240 +REMARK 465 ASN B 241 +REMARK 465 ASN B 242 +REMARK 470 +REMARK 470 MISSING ATOM +REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; +REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 470 I=INSERTION CODE): +REMARK 470 M RES CSSEQI ATOMS +REMARK 470 SER A 3 OG +REMARK 470 LYS A 41 CG CD CE NZ +REMARK 470 GLU A 239 CA C O CB CG CD OE1 +REMARK 470 GLU A 239 OE2 +REMARK 470 SER B 3 OG +REMARK 470 LYS B 41 CG CD CE NZ +REMARK 470 GLU B 239 CA C O CB CG CD OE1 +REMARK 470 GLU B 239 OE2 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 PHE A 108 26.46 42.19 +REMARK 500 SER A 116 59.89 -111.58 +REMARK 500 ASP A 141 37.26 -80.52 +REMARK 500 GLU A 223 53.94 -103.35 +REMARK 500 PHE B 108 26.69 42.69 +REMARK 500 SER B 116 59.81 -111.21 +REMARK 500 ASP B 141 37.20 -79.87 +REMARK 500 ASN B 220 104.45 -160.77 +REMARK 500 GLU B 223 53.82 -103.12 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 620 +REMARK 620 METAL COORDINATION +REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 MN A 301 MN +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 GLU A 126 OE2 +REMARK 620 2 ASP A 128 OD2 93.2 +REMARK 620 3 ASP A 139 OD1 172.6 93.6 +REMARK 620 4 HIS A 144 NE2 90.1 83.9 87.4 +REMARK 620 N 1 2 3 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CA A 302 CA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP A 128 OD1 +REMARK 620 2 ASP A 128 OD2 48.8 +REMARK 620 3 TYR A 130 O 77.9 107.3 +REMARK 620 4 ASN A 136 OD1 165.2 145.8 95.1 +REMARK 620 5 ASP A 139 OD2 105.6 70.8 84.4 86.4 +REMARK 620 N 1 2 3 4 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 MN B 301 MN +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 GLU B 126 OE2 +REMARK 620 2 ASP B 128 OD2 91.4 +REMARK 620 3 ASP B 139 OD1 177.0 90.5 +REMARK 620 4 HIS B 144 NE2 94.1 82.6 88.5 +REMARK 620 N 1 2 3 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 CA B 302 CA +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP B 128 OD2 +REMARK 620 2 ASP B 128 OD1 49.4 +REMARK 620 3 TYR B 130 O 110.5 81.0 +REMARK 620 4 ASN B 136 OD1 142.7 166.2 95.9 +REMARK 620 5 ASP B 139 OD2 71.9 108.2 85.8 84.9 +REMARK 620 N 1 2 3 4 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 1QNW RELATED DB: PDB +REMARK 900 LECTIN II FROM ULEX EUROPAEUS +REMARK 900 RELATED ID: 1QOO RELATED DB: PDB +REMARK 900 LECTIN UEA-II COMPLEXED WITH NAG +REMARK 900 RELATED ID: 1QOT RELATED DB: PDB +REMARK 900 LECTIN UEA-II COMPLEXED WITH FUCOSYLLACTOSE AND +REMARK 900 FUCOSYLGALACTOSELECTIN +DBREF 1QOS A 1 242 GB AF190633 AF190633 1 242 +DBREF 1QOS B 1 242 GB AF190633 AF190633 1 242 +SEQADV 1QOS ASP A 25 GB AF190633 ALA 25 CONFLICT +SEQADV 1QOS ILE A 62 GB AF190633 THR 62 CONFLICT +SEQADV 1QOS GLY A 106 GB AF190633 SER 106 CONFLICT +SEQADV 1QOS SER A 112 GB AF190633 ASN 112 CONFLICT +SEQADV 1QOS GLY A 191 GB AF190633 GLU 191 CONFLICT +SEQADV 1QOS VAL A 229 GB AF190633 ILE 229 CONFLICT +SEQADV 1QOS ASP B 25 GB AF190633 ALA 25 CONFLICT +SEQADV 1QOS ILE B 62 GB AF190633 THR 62 CONFLICT +SEQADV 1QOS GLY B 106 GB AF190633 SER 106 CONFLICT +SEQADV 1QOS SER B 112 GB AF190633 ASN 112 CONFLICT +SEQADV 1QOS GLY B 191 GB AF190633 GLU 191 CONFLICT +SEQADV 1QOS VAL B 229 GB AF190633 ILE 229 CONFLICT +SEQRES 1 A 242 ASN LEU SER ASP ASP LEU SER PHE ASN PHE ASP LYS PHE +SEQRES 2 A 242 VAL PRO ASN GLN LYS ASN ILE ILE PHE GLN GLY ASP ALA +SEQRES 3 A 242 SER VAL SER THR THR GLY VAL LEU GLN VAL THR LYS VAL +SEQRES 4 A 242 SER LYS PRO THR THR THR SER ILE GLY ARG ALA LEU TYR +SEQRES 5 A 242 ALA ALA PRO ILE GLN ILE TRP ASP SER ILE THR GLY LYS +SEQRES 6 A 242 VAL ALA SER PHE ALA THR SER PHE SER PHE VAL VAL LYS +SEQRES 7 A 242 ALA ASP LYS SER ASP GLY VAL ASP GLY LEU ALA PHE PHE +SEQRES 8 A 242 LEU ALA PRO ALA ASN SER GLN ILE PRO SER GLY SER SER +SEQRES 9 A 242 ALA GLY MET PHE GLY LEU PHE SER SER SER ASP SER LYS +SEQRES 10 A 242 SER SER ASN GLN ILE ILE ALA VAL GLU PHE ASP THR TYR +SEQRES 11 A 242 PHE GLY LYS ALA TYR ASN PRO TRP ASP PRO ASP PHE LYS +SEQRES 12 A 242 HIS ILE GLY ILE ASP VAL ASN SER ILE LYS SER ILE LYS +SEQRES 13 A 242 THR VAL LYS TRP ASP TRP ARG ASN GLY GLU VAL ALA ASP +SEQRES 14 A 242 VAL VAL ILE THR TYR ARG ALA PRO THR LYS SER LEU THR +SEQRES 15 A 242 VAL CYS LEU SER TYR PRO SER ASP GLY THR SER ASN ILE +SEQRES 16 A 242 ILE THR ALA SER VAL ASP LEU LYS ALA ILE LEU PRO GLU +SEQRES 17 A 242 TRP VAL SER VAL GLY PHE SER GLY GLY VAL GLY ASN ALA +SEQRES 18 A 242 ALA GLU PHE GLU THR HIS ASP VAL LEU SER TRP TYR PHE +SEQRES 19 A 242 THR SER ASN LEU GLU ALA ASN ASN +SEQRES 1 B 242 ASN LEU SER ASP ASP LEU SER PHE ASN PHE ASP LYS PHE +SEQRES 2 B 242 VAL PRO ASN GLN LYS ASN ILE ILE PHE GLN GLY ASP ALA +SEQRES 3 B 242 SER VAL SER THR THR GLY VAL LEU GLN VAL THR LYS VAL +SEQRES 4 B 242 SER LYS PRO THR THR THR SER ILE GLY ARG ALA LEU TYR +SEQRES 5 B 242 ALA ALA PRO ILE GLN ILE TRP ASP SER ILE THR GLY LYS +SEQRES 6 B 242 VAL ALA SER PHE ALA THR SER PHE SER PHE VAL VAL LYS +SEQRES 7 B 242 ALA ASP LYS SER ASP GLY VAL ASP GLY LEU ALA PHE PHE +SEQRES 8 B 242 LEU ALA PRO ALA ASN SER GLN ILE PRO SER GLY SER SER +SEQRES 9 B 242 ALA GLY MET PHE GLY LEU PHE SER SER SER ASP SER LYS +SEQRES 10 B 242 SER SER ASN GLN ILE ILE ALA VAL GLU PHE ASP THR TYR +SEQRES 11 B 242 PHE GLY LYS ALA TYR ASN PRO TRP ASP PRO ASP PHE LYS +SEQRES 12 B 242 HIS ILE GLY ILE ASP VAL ASN SER ILE LYS SER ILE LYS +SEQRES 13 B 242 THR VAL LYS TRP ASP TRP ARG ASN GLY GLU VAL ALA ASP +SEQRES 14 B 242 VAL VAL ILE THR TYR ARG ALA PRO THR LYS SER LEU THR +SEQRES 15 B 242 VAL CYS LEU SER TYR PRO SER ASP GLY THR SER ASN ILE +SEQRES 16 B 242 ILE THR ALA SER VAL ASP LEU LYS ALA ILE LEU PRO GLU +SEQRES 17 B 242 TRP VAL SER VAL GLY PHE SER GLY GLY VAL GLY ASN ALA +SEQRES 18 B 242 ALA GLU PHE GLU THR HIS ASP VAL LEU SER TRP TYR PHE +SEQRES 19 B 242 THR SER ASN LEU GLU ALA ASN ASN +MODRES 1QOS SER A 112 SER GLYCOSYLATION SITE +HET NAG C 1 15 +HET NAG C 2 14 +HET NAG D 1 15 +HET NAG D 2 14 +HET MN A 301 1 +HET CA A 302 1 +HET NAG A 401 14 +HET MN B 301 1 +HET CA B 302 1 +HETNAM NAG 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE +HETNAM MN MANGANESE (II) ION +HETNAM CA CALCIUM ION +FORMUL 3 NAG 5(C8 H15 N O6) +FORMUL 5 MN 2(MN 2+) +FORMUL 6 CA 2(CA 2+) +HELIX 1 1 SER A 104 PHE A 108 5 5 +HELIX 2 2 ALA A 176 THR A 178 5 3 +HELIX 3 3 ASP A 201 ILE A 205 5 5 +HELIX 4 4 ASN A 220 PHE A 224 5 5 +HELIX 5 5 SER B 104 PHE B 108 5 5 +HELIX 6 6 ALA B 176 THR B 178 5 3 +HELIX 7 7 ASP B 201 ILE B 205 5 5 +HELIX 8 8 ASN B 220 PHE B 224 5 5 +SHEET 1 A 6 LEU A 6 PHE A 10 0 +SHEET 2 A 6 ASP A 228 ASN A 237 -1 N SER A 236 O LEU A 6 +SHEET 3 A 6 SER A 68 VAL A 76 -1 N VAL A 76 O ASP A 228 +SHEET 4 A 6 VAL A 167 ARG A 175 -1 N TYR A 174 O PHE A 69 +SHEET 5 A 6 SER A 180 TYR A 187 -1 N SER A 186 O ASP A 169 +SHEET 6 A 6 SER A 193 SER A 199 -1 N ALA A 198 O LEU A 181 +SHEET 1 B 7 ILE A 20 GLY A 24 0 +SHEET 2 B 7 SER A 46 TYR A 52 -1 N LEU A 51 O ILE A 21 +SHEET 3 B 7 VAL A 210 VAL A 218 -1 N VAL A 218 O SER A 46 +SHEET 4 B 7 GLY A 87 PRO A 94 -1 N ALA A 93 O SER A 211 +SHEET 5 B 7 ILE A 123 ASP A 128 -1 N PHE A 127 O LEU A 88 +SHEET 6 B 7 HIS A 144 VAL A 149 -1 N ASP A 148 O ALA A 124 +SHEET 7 B 7 LYS A 156 LYS A 159 -1 N VAL A 158 O ILE A 145 +SHEET 1 C 6 LEU B 6 PHE B 10 0 +SHEET 2 C 6 ASP B 228 ASN B 237 -1 N SER B 236 O LEU B 6 +SHEET 3 C 6 SER B 68 VAL B 76 -1 N VAL B 76 O ASP B 228 +SHEET 4 C 6 VAL B 167 ARG B 175 -1 N TYR B 174 O PHE B 69 +SHEET 5 C 6 SER B 180 TYR B 187 -1 N SER B 186 O ASP B 169 +SHEET 6 C 6 SER B 193 SER B 199 -1 N ALA B 198 O LEU B 181 +SHEET 1 D 7 ILE B 20 GLY B 24 0 +SHEET 2 D 7 SER B 46 TYR B 52 -1 N LEU B 51 O ILE B 21 +SHEET 3 D 7 VAL B 210 VAL B 218 -1 N VAL B 218 O SER B 46 +SHEET 4 D 7 GLY B 87 PRO B 94 -1 N ALA B 93 O SER B 211 +SHEET 5 D 7 ILE B 123 ASP B 128 -1 N PHE B 127 O LEU B 88 +SHEET 6 D 7 HIS B 144 VAL B 149 -1 N ASP B 148 O ALA B 124 +SHEET 7 D 7 LYS B 156 LYS B 159 -1 N VAL B 158 O ILE B 145 +SSBOND 1 CYS A 184 CYS B 184 1555 1555 2.03 +LINK OG SER A 112 C1 NAG A 401 1555 1555 1.47 +LINK O4 NAG C 1 C1 NAG C 2 1555 1555 1.35 +LINK O4 NAG D 1 C1 NAG D 2 1555 1555 1.37 +LINK OE2 GLU A 126 MN MN A 301 1555 1555 1.93 +LINK OD2 ASP A 128 MN MN A 301 1555 1555 2.12 +LINK OD1 ASP A 128 CA CA A 302 1555 1555 2.09 +LINK OD2 ASP A 128 CA CA A 302 1555 1555 2.93 +LINK O TYR A 130 CA CA A 302 1555 1555 2.37 +LINK OD1 ASN A 136 CA CA A 302 1555 1555 2.24 +LINK OD1 ASP A 139 MN MN A 301 1555 1555 1.93 +LINK OD2 ASP A 139 CA CA A 302 1555 1555 2.31 +LINK NE2 HIS A 144 MN MN A 301 1555 1555 2.20 +LINK OE2 GLU B 126 MN MN B 301 1555 1555 1.88 +LINK OD2 ASP B 128 MN MN B 301 1555 1555 2.21 +LINK OD2 ASP B 128 CA CA B 302 1555 1555 2.90 +LINK OD1 ASP B 128 CA CA B 302 1555 1555 2.00 +LINK O TYR B 130 CA CA B 302 1555 1555 2.26 +LINK OD1 ASN B 136 CA CA B 302 1555 1555 2.33 +LINK OD1 ASP B 139 MN MN B 301 1555 1555 1.99 +LINK OD2 ASP B 139 CA CA B 302 1555 1555 2.31 +LINK NE2 HIS B 144 MN MN B 301 1555 1555 2.13 +CISPEP 1 LYS A 41 PRO A 42 0 -0.51 +CISPEP 2 VAL A 85 ASP A 86 0 0.34 +CISPEP 3 LYS B 41 PRO B 42 0 -0.34 +CISPEP 4 VAL B 85 ASP B 86 0 -0.26 +CRYST1 106.030 106.030 87.020 90.00 90.00 120.00 P 31 2 1 12 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.009431 0.005445 0.000000 0.00000 +SCALE2 0.000000 0.010890 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.011492 0.00000 +ATOM 1 N SER A 3 -16.435 94.977 30.342 1.00 84.94 N +ATOM 2 CA SER A 3 -17.175 94.424 29.170 1.00 85.50 C +ATOM 3 C SER A 3 -16.366 94.512 27.857 1.00 85.44 C +ATOM 4 O SER A 3 -15.236 95.016 27.840 1.00 85.31 O +ATOM 5 CB SER A 3 -18.530 95.132 29.028 1.00 84.43 C +ATOM 6 N ASP A 4 -16.957 94.008 26.771 1.00 84.11 N +ATOM 7 CA ASP A 4 -16.341 93.991 25.437 1.00 79.71 C +ATOM 8 C ASP A 4 -16.424 95.338 24.732 1.00 74.36 C +ATOM 9 O ASP A 4 -17.185 96.217 25.134 1.00 74.12 O +ATOM 10 CB ASP A 4 -17.019 92.933 24.558 1.00 83.81 C +ATOM 11 CG ASP A 4 -17.018 91.546 25.193 1.00 87.73 C +ATOM 12 OD1 ASP A 4 -17.980 91.220 25.929 1.00 90.79 O +ATOM 13 OD2 ASP A 4 -16.057 90.780 24.957 1.00 88.99 O +ATOM 14 N ASP A 5 -15.671 95.472 23.645 1.00 68.27 N +ATOM 15 CA ASP A 5 -15.659 96.708 22.876 1.00 63.65 C +ATOM 16 C ASP A 5 -17.034 97.107 22.345 1.00 59.20 C +ATOM 17 O ASP A 5 -17.496 98.220 22.599 1.00 57.56 O +ATOM 18 CB ASP A 5 -14.627 96.629 21.748 1.00 65.55 C +ATOM 19 CG ASP A 5 -13.204 96.793 22.258 1.00 68.62 C +ATOM 20 OD1 ASP A 5 -12.696 95.859 22.919 1.00 69.88 O +ATOM 21 OD2 ASP A 5 -12.605 97.871 22.031 1.00 70.38 O +ATOM 22 N LEU A 6 -17.689 96.202 21.620 1.00 55.53 N +ATOM 23 CA LEU A 6 -19.022 96.472 21.076 1.00 49.36 C +ATOM 24 C LEU A 6 -19.967 95.309 21.283 1.00 46.46 C +ATOM 25 O LEU A 6 -19.567 94.151 21.270 1.00 46.13 O +ATOM 26 CB LEU A 6 -18.975 96.792 19.585 1.00 48.41 C +ATOM 27 CG LEU A 6 -20.339 97.199 19.019 1.00 46.68 C +ATOM 28 CD1 LEU A 6 -20.764 98.526 19.616 1.00 46.27 C +ATOM 29 CD2 LEU A 6 -20.292 97.298 17.509 1.00 48.23 C +ATOM 30 N SER A 7 -21.243 95.631 21.405 1.00 44.60 N +ATOM 31 CA SER A 7 -22.262 94.625 21.619 1.00 42.44 C +ATOM 32 C SER A 7 -23.633 95.241 21.345 1.00 40.15 C +ATOM 33 O SER A 7 -23.972 96.286 21.902 1.00 40.19 O +ATOM 34 CB SER A 7 -22.164 94.121 23.062 1.00 41.64 C +ATOM 35 OG SER A 7 -23.162 93.167 23.346 1.00 45.84 O +ATOM 36 N PHE A 8 -24.384 94.647 20.421 1.00 38.17 N +ATOM 37 CA PHE A 8 -25.721 95.144 20.116 1.00 37.02 C +ATOM 38 C PHE A 8 -26.701 94.055 19.741 1.00 37.87 C +ATOM 39 O PHE A 8 -26.363 93.104 19.040 1.00 37.75 O +ATOM 40 CB PHE A 8 -25.710 96.254 19.057 1.00 34.03 C +ATOM 41 CG PHE A 8 -25.256 95.814 17.693 1.00 33.51 C +ATOM 42 CD1 PHE A 8 -26.082 95.050 16.872 1.00 32.22 C +ATOM 43 CD2 PHE A 8 -24.014 96.200 17.204 1.00 32.40 C +ATOM 44 CE1 PHE A 8 -25.672 94.686 15.591 1.00 29.06 C +ATOM 45 CE2 PHE A 8 -23.604 95.837 15.922 1.00 28.87 C +ATOM 46 CZ PHE A 8 -24.428 95.083 15.121 1.00 27.29 C +ATOM 47 N ASN A 9 -27.920 94.208 20.234 1.00 40.43 N +ATOM 48 CA ASN A 9 -28.980 93.255 19.983 1.00 40.71 C +ATOM 49 C ASN A 9 -30.207 93.916 19.362 1.00 41.17 C +ATOM 50 O ASN A 9 -30.597 95.016 19.748 1.00 42.64 O +ATOM 51 CB ASN A 9 -29.365 92.566 21.282 1.00 39.85 C +ATOM 52 CG ASN A 9 -30.360 91.466 21.071 1.00 42.55 C +ATOM 53 OD1 ASN A 9 -30.051 90.444 20.456 1.00 45.14 O +ATOM 54 ND2 ASN A 9 -31.575 91.667 21.563 1.00 43.45 N +ATOM 55 N PHE A 10 -30.784 93.246 18.372 1.00 41.73 N +ATOM 56 CA PHE A 10 -31.981 93.718 17.686 1.00 41.47 C +ATOM 57 C PHE A 10 -32.976 92.559 17.701 1.00 41.62 C +ATOM 58 O PHE A 10 -32.825 91.607 16.942 1.00 40.03 O +ATOM 59 CB PHE A 10 -31.659 94.102 16.236 1.00 40.83 C +ATOM 60 CG PHE A 10 -30.818 95.345 16.093 1.00 42.34 C +ATOM 61 CD1 PHE A 10 -31.016 96.439 16.923 1.00 46.34 C +ATOM 62 CD2 PHE A 10 -29.847 95.435 15.100 1.00 42.27 C +ATOM 63 CE1 PHE A 10 -30.261 97.615 16.762 1.00 46.79 C +ATOM 64 CE2 PHE A 10 -29.087 96.602 14.931 1.00 42.19 C +ATOM 65 CZ PHE A 10 -29.295 97.691 15.761 1.00 43.32 C +ATOM 66 N ASP A 11 -33.952 92.614 18.604 1.00 43.97 N +ATOM 67 CA ASP A 11 -34.965 91.558 18.717 1.00 47.04 C +ATOM 68 C ASP A 11 -35.855 91.578 17.504 1.00 46.29 C +ATOM 69 O ASP A 11 -36.330 90.549 17.045 1.00 46.00 O +ATOM 70 CB ASP A 11 -35.824 91.767 19.960 1.00 52.02 C +ATOM 71 CG ASP A 11 -35.029 91.637 21.247 1.00 59.12 C +ATOM 72 OD1 ASP A 11 -34.505 90.525 21.503 1.00 60.60 O +ATOM 73 OD2 ASP A 11 -34.922 92.643 21.994 1.00 62.25 O +ATOM 74 N LYS A 12 -36.095 92.789 17.023 1.00 47.74 N +ATOM 75 CA LYS A 12 -36.909 93.071 15.848 1.00 48.62 C +ATOM 76 C LYS A 12 -36.369 94.371 15.268 1.00 46.66 C +ATOM 77 O LYS A 12 -35.648 95.109 15.943 1.00 46.33 O +ATOM 78 CB LYS A 12 -38.400 93.237 16.223 1.00 52.69 C +ATOM 79 CG LYS A 12 -38.695 94.023 17.536 1.00 61.76 C +ATOM 80 CD LYS A 12 -38.566 95.565 17.424 1.00 68.68 C +ATOM 81 CE LYS A 12 -38.507 96.287 18.806 1.00 71.02 C +ATOM 82 NZ LYS A 12 -37.183 96.154 19.532 1.00 72.03 N +ATOM 83 N PHE A 13 -36.678 94.631 14.008 1.00 45.66 N +ATOM 84 CA PHE A 13 -36.236 95.859 13.376 1.00 45.59 C +ATOM 85 C PHE A 13 -37.450 96.768 13.272 1.00 47.36 C +ATOM 86 O PHE A 13 -38.587 96.299 13.364 1.00 47.34 O +ATOM 87 CB PHE A 13 -35.684 95.564 11.990 1.00 43.43 C +ATOM 88 CG PHE A 13 -34.522 94.616 11.988 1.00 43.79 C +ATOM 89 CD1 PHE A 13 -33.221 95.091 12.125 1.00 45.00 C +ATOM 90 CD2 PHE A 13 -34.720 93.253 11.819 1.00 43.02 C +ATOM 91 CE1 PHE A 13 -32.134 94.222 12.089 1.00 43.29 C +ATOM 92 CE2 PHE A 13 -33.643 92.374 11.781 1.00 42.61 C +ATOM 93 CZ PHE A 13 -32.349 92.858 11.915 1.00 43.85 C +ATOM 94 N VAL A 14 -37.216 98.073 13.162 1.00 48.76 N +ATOM 95 CA VAL A 14 -38.310 99.032 13.018 1.00 50.95 C +ATOM 96 C VAL A 14 -38.162 99.675 11.640 1.00 54.25 C +ATOM 97 O VAL A 14 -37.057 99.702 11.094 1.00 54.43 O +ATOM 98 CB VAL A 14 -38.276 100.124 14.113 1.00 49.94 C +ATOM 99 CG1 VAL A 14 -38.227 99.496 15.493 1.00 51.43 C +ATOM 100 CG2 VAL A 14 -37.103 101.054 13.910 1.00 52.83 C +ATOM 101 N PRO A 15 -39.275 100.128 11.020 1.00 57.30 N +ATOM 102 CA PRO A 15 -39.180 100.770 9.705 1.00 59.32 C +ATOM 103 C PRO A 15 -38.342 102.050 9.765 1.00 61.96 C +ATOM 104 O PRO A 15 -38.546 102.900 10.643 1.00 61.49 O +ATOM 105 CB PRO A 15 -40.643 101.034 9.343 1.00 58.63 C +ATOM 106 CG PRO A 15 -41.317 101.149 10.662 1.00 59.39 C +ATOM 107 CD PRO A 15 -40.681 100.035 11.446 1.00 58.68 C +ATOM 108 N ASN A 16 -37.373 102.146 8.850 1.00 65.01 N +ATOM 109 CA ASN A 16 -36.445 103.281 8.761 1.00 68.06 C +ATOM 110 C ASN A 16 -35.680 103.441 10.075 1.00 66.31 C +ATOM 111 O ASN A 16 -35.781 104.462 10.760 1.00 68.90 O +ATOM 112 CB ASN A 16 -37.184 104.578 8.413 1.00 74.32 C +ATOM 113 CG ASN A 16 -37.976 104.469 7.121 1.00 80.53 C +ATOM 114 OD1 ASN A 16 -39.211 104.507 7.134 1.00 84.23 O +ATOM 115 ND2 ASN A 16 -37.270 104.315 5.999 1.00 81.74 N +ATOM 116 N GLN A 17 -34.953 102.390 10.435 1.00 61.06 N +ATOM 117 CA GLN A 17 -34.162 102.355 11.651 1.00 55.28 C +ATOM 118 C GLN A 17 -32.988 103.293 11.428 1.00 53.14 C +ATOM 119 O GLN A 17 -32.354 103.233 10.383 1.00 54.43 O +ATOM 120 CB GLN A 17 -33.681 100.929 11.865 1.00 52.83 C +ATOM 121 CG GLN A 17 -33.358 100.573 13.283 1.00 51.11 C +ATOM 122 CD GLN A 17 -33.548 99.102 13.537 1.00 51.27 C +ATOM 123 OE1 GLN A 17 -33.793 98.679 14.662 1.00 56.02 O +ATOM 124 NE2 GLN A 17 -33.475 98.312 12.484 1.00 50.67 N +ATOM 125 N LYS A 18 -32.718 104.172 12.388 1.00 49.65 N +ATOM 126 CA LYS A 18 -31.632 105.132 12.252 1.00 47.15 C +ATOM 127 C LYS A 18 -30.214 104.609 12.406 1.00 45.04 C +ATOM 128 O LYS A 18 -29.276 105.262 11.957 1.00 43.97 O +ATOM 129 CB LYS A 18 -31.827 106.306 13.199 1.00 50.13 C +ATOM 130 CG LYS A 18 -32.236 107.588 12.525 1.00 52.65 C +ATOM 131 CD LYS A 18 -33.655 107.500 12.000 1.00 57.62 C +ATOM 132 CE LYS A 18 -34.137 108.853 11.472 1.00 60.30 C +ATOM 133 NZ LYS A 18 -34.081 109.922 12.519 1.00 61.02 N +ATOM 134 N ASN A 19 -30.037 103.468 13.065 1.00 42.65 N +ATOM 135 CA ASN A 19 -28.689 102.929 13.241 1.00 39.67 C +ATOM 136 C ASN A 19 -28.348 101.832 12.252 1.00 37.26 C +ATOM 137 O ASN A 19 -27.465 101.007 12.481 1.00 38.69 O +ATOM 138 CB ASN A 19 -28.434 102.474 14.683 1.00 38.85 C +ATOM 139 CG ASN A 19 -29.462 101.497 15.181 1.00 36.75 C +ATOM 140 OD1 ASN A 19 -30.253 100.945 14.408 1.00 36.38 O +ATOM 141 ND2 ASN A 19 -29.467 101.282 16.489 1.00 35.89 N +ATOM 142 N ILE A 20 -29.065 101.818 11.144 1.00 35.03 N +ATOM 143 CA ILE A 20 -28.801 100.849 10.107 1.00 33.38 C +ATOM 144 C ILE A 20 -28.755 101.600 8.796 1.00 33.71 C +ATOM 145 O ILE A 20 -29.577 102.485 8.537 1.00 32.72 O +ATOM 146 CB ILE A 20 -29.865 99.754 10.058 1.00 32.64 C +ATOM 147 CG1 ILE A 20 -29.649 98.796 11.220 1.00 30.75 C +ATOM 148 CG2 ILE A 20 -29.798 98.999 8.731 1.00 32.40 C +ATOM 149 CD1 ILE A 20 -30.559 97.617 11.169 1.00 33.09 C +ATOM 150 N ILE A 21 -27.750 101.285 7.994 1.00 35.49 N +ATOM 151 CA ILE A 21 -27.589 101.932 6.704 1.00 37.41 C +ATOM 152 C ILE A 21 -28.178 101.044 5.626 1.00 37.07 C +ATOM 153 O ILE A 21 -27.763 99.898 5.466 1.00 36.90 O +ATOM 154 CB ILE A 21 -26.105 102.213 6.415 1.00 38.04 C +ATOM 155 CG1 ILE A 21 -25.548 103.180 7.466 1.00 40.11 C +ATOM 156 CG2 ILE A 21 -25.935 102.799 5.027 1.00 37.58 C +ATOM 157 CD1 ILE A 21 -24.038 103.408 7.355 1.00 43.02 C +ATOM 158 N PHE A 22 -29.183 101.564 4.931 1.00 37.56 N +ATOM 159 CA PHE A 22 -29.841 100.812 3.870 1.00 38.68 C +ATOM 160 C PHE A 22 -29.278 101.174 2.518 1.00 39.75 C +ATOM 161 O PHE A 22 -29.204 102.347 2.167 1.00 39.48 O +ATOM 162 CB PHE A 22 -31.347 101.064 3.876 1.00 37.18 C +ATOM 163 CG PHE A 22 -32.021 100.641 5.141 1.00 36.58 C +ATOM 164 CD1 PHE A 22 -32.431 99.321 5.319 1.00 36.86 C +ATOM 165 CD2 PHE A 22 -32.226 101.555 6.172 1.00 37.06 C +ATOM 166 CE1 PHE A 22 -33.034 98.913 6.512 1.00 37.77 C +ATOM 167 CE2 PHE A 22 -32.829 101.164 7.372 1.00 38.04 C +ATOM 168 CZ PHE A 22 -33.233 99.839 7.542 1.00 39.10 C +ATOM 169 N GLN A 23 -28.863 100.151 1.777 1.00 43.06 N +ATOM 170 CA GLN A 23 -28.302 100.310 0.436 1.00 45.23 C +ATOM 171 C GLN A 23 -29.074 99.387 -0.503 1.00 46.85 C +ATOM 172 O GLN A 23 -29.311 98.220 -0.175 1.00 48.60 O +ATOM 173 CB GLN A 23 -26.820 99.910 0.408 1.00 44.51 C +ATOM 174 CG GLN A 23 -25.930 100.638 1.389 1.00 44.36 C +ATOM 175 CD GLN A 23 -24.489 100.163 1.324 1.00 45.79 C +ATOM 176 OE1 GLN A 23 -24.213 98.966 1.183 1.00 46.19 O +ATOM 177 NE2 GLN A 23 -23.559 101.102 1.429 1.00 45.23 N +ATOM 178 N GLY A 24 -29.444 99.897 -1.673 1.00 47.83 N +ATOM 179 CA GLY A 24 -30.180 99.083 -2.623 1.00 49.27 C +ATOM 180 C GLY A 24 -31.637 98.975 -2.238 1.00 50.94 C +ATOM 181 O GLY A 24 -32.201 99.924 -1.690 1.00 51.42 O +ATOM 182 N ASP A 25 -32.236 97.812 -2.494 1.00 52.07 N +ATOM 183 CA ASP A 25 -33.647 97.569 -2.186 1.00 53.30 C +ATOM 184 C ASP A 25 -33.922 97.162 -0.739 1.00 52.81 C +ATOM 185 O ASP A 25 -35.070 96.907 -0.358 1.00 52.73 O +ATOM 186 CB ASP A 25 -34.208 96.514 -3.137 1.00 56.39 C +ATOM 187 CG ASP A 25 -34.204 96.974 -4.580 1.00 60.62 C +ATOM 188 OD1 ASP A 25 -35.149 97.684 -4.972 1.00 64.94 O +ATOM 189 OD2 ASP A 25 -33.259 96.636 -5.324 1.00 63.35 O +ATOM 190 N ALA A 26 -32.864 97.104 0.064 1.00 52.44 N +ATOM 191 CA ALA A 26 -32.973 96.731 1.464 1.00 50.84 C +ATOM 192 C ALA A 26 -33.925 97.663 2.200 1.00 51.47 C +ATOM 193 O ALA A 26 -33.872 98.884 2.043 1.00 52.67 O +ATOM 194 CB ALA A 26 -31.612 96.756 2.108 1.00 50.71 C +ATOM 195 N SER A 27 -34.802 97.071 2.998 1.00 51.53 N +ATOM 196 CA SER A 27 -35.785 97.828 3.760 1.00 50.92 C +ATOM 197 C SER A 27 -36.352 96.969 4.881 1.00 50.32 C +ATOM 198 O SER A 27 -36.078 95.767 4.958 1.00 48.82 O +ATOM 199 CB SER A 27 -36.921 98.260 2.840 1.00 51.26 C +ATOM 200 OG SER A 27 -37.435 97.134 2.152 1.00 52.35 O +ATOM 201 N VAL A 28 -37.166 97.586 5.731 1.00 49.73 N +ATOM 202 CA VAL A 28 -37.779 96.878 6.842 1.00 50.34 C +ATOM 203 C VAL A 28 -39.298 97.071 6.839 1.00 50.63 C +ATOM 204 O VAL A 28 -39.794 98.187 6.945 1.00 52.26 O +ATOM 205 CB VAL A 28 -37.123 97.284 8.195 1.00 48.33 C +ATOM 206 CG1 VAL A 28 -36.834 98.751 8.209 1.00 51.18 C +ATOM 207 CG2 VAL A 28 -38.005 96.912 9.361 1.00 47.63 C +ATOM 208 N SER A 29 -40.022 95.969 6.671 1.00 51.32 N +ATOM 209 CA SER A 29 -41.479 95.987 6.628 1.00 53.07 C +ATOM 210 C SER A 29 -42.087 96.398 7.964 1.00 54.95 C +ATOM 211 O SER A 29 -41.416 96.355 8.997 1.00 54.28 O +ATOM 212 CB SER A 29 -42.014 94.617 6.205 1.00 52.72 C +ATOM 213 OG SER A 29 -41.820 93.655 7.219 1.00 47.35 O +ATOM 214 N THR A 30 -43.364 96.788 7.933 1.00 57.37 N +ATOM 215 CA THR A 30 -44.082 97.222 9.136 1.00 58.75 C +ATOM 216 C THR A 30 -44.338 96.122 10.170 1.00 58.78 C +ATOM 217 O THR A 30 -44.855 96.390 11.259 1.00 58.59 O +ATOM 218 CB THR A 30 -45.416 97.919 8.790 1.00 59.32 C +ATOM 219 OG1 THR A 30 -46.138 97.135 7.830 1.00 56.49 O +ATOM 220 CG2 THR A 30 -45.152 99.326 8.248 1.00 59.62 C +ATOM 221 N THR A 31 -44.005 94.885 9.813 1.00 58.03 N +ATOM 222 CA THR A 31 -44.153 93.751 10.722 1.00 56.56 C +ATOM 223 C THR A 31 -42.852 93.608 11.528 1.00 54.06 C +ATOM 224 O THR A 31 -42.741 92.752 12.406 1.00 53.05 O +ATOM 225 CB THR A 31 -44.444 92.444 9.959 1.00 57.66 C +ATOM 226 OG1 THR A 31 -43.500 92.301 8.894 1.00 63.23 O +ATOM 227 CG2 THR A 31 -45.861 92.448 9.386 1.00 57.61 C +ATOM 228 N GLY A 32 -41.871 94.450 11.197 1.00 51.69 N +ATOM 229 CA GLY A 32 -40.594 94.458 11.890 1.00 47.72 C +ATOM 230 C GLY A 32 -39.476 93.581 11.354 1.00 45.26 C +ATOM 231 O GLY A 32 -38.506 93.330 12.069 1.00 44.79 O +ATOM 232 N VAL A 33 -39.590 93.122 10.111 1.00 42.62 N +ATOM 233 CA VAL A 33 -38.559 92.267 9.519 1.00 41.56 C +ATOM 234 C VAL A 33 -37.717 92.964 8.450 1.00 39.26 C +ATOM 235 O VAL A 33 -38.233 93.696 7.615 1.00 39.55 O +ATOM 236 CB VAL A 33 -39.156 90.919 8.974 1.00 42.05 C +ATOM 237 CG1 VAL A 33 -40.499 91.143 8.332 1.00 44.70 C +ATOM 238 CG2 VAL A 33 -38.218 90.275 7.963 1.00 43.15 C +ATOM 239 N LEU A 34 -36.408 92.746 8.505 1.00 38.18 N +ATOM 240 CA LEU A 34 -35.488 93.338 7.554 1.00 36.81 C +ATOM 241 C LEU A 34 -35.447 92.506 6.278 1.00 38.66 C +ATOM 242 O LEU A 34 -34.921 91.391 6.264 1.00 38.03 O +ATOM 243 CB LEU A 34 -34.098 93.421 8.161 1.00 34.53 C +ATOM 244 CG LEU A 34 -32.995 93.790 7.175 1.00 36.51 C +ATOM 245 CD1 LEU A 34 -33.199 95.198 6.679 1.00 39.81 C +ATOM 246 CD2 LEU A 34 -31.653 93.661 7.844 1.00 38.75 C +ATOM 247 N GLN A 35 -36.030 93.045 5.215 1.00 40.43 N +ATOM 248 CA GLN A 35 -36.054 92.364 3.931 1.00 40.98 C +ATOM 249 C GLN A 35 -34.910 92.924 3.109 1.00 41.02 C +ATOM 250 O GLN A 35 -35.037 93.998 2.517 1.00 39.99 O +ATOM 251 CB GLN A 35 -37.380 92.635 3.230 1.00 42.48 C +ATOM 252 CG GLN A 35 -38.592 92.490 4.135 1.00 44.37 C +ATOM 253 CD GLN A 35 -39.906 92.764 3.420 1.00 46.23 C +ATOM 254 OE1 GLN A 35 -40.948 92.221 3.788 1.00 47.24 O +ATOM 255 NE2 GLN A 35 -39.861 93.607 2.394 1.00 46.10 N +ATOM 256 N VAL A 36 -33.783 92.217 3.095 1.00 43.16 N +ATOM 257 CA VAL A 36 -32.621 92.689 2.343 1.00 47.55 C +ATOM 258 C VAL A 36 -32.926 92.666 0.857 1.00 49.30 C +ATOM 259 O VAL A 36 -32.329 93.394 0.075 1.00 49.90 O +ATOM 260 CB VAL A 36 -31.336 91.863 2.643 1.00 46.07 C +ATOM 261 CG1 VAL A 36 -31.136 91.719 4.134 1.00 45.79 C +ATOM 262 CG2 VAL A 36 -31.407 90.519 1.995 1.00 48.91 C +ATOM 263 N THR A 37 -33.901 91.844 0.496 1.00 53.65 N +ATOM 264 CA THR A 37 -34.344 91.690 -0.878 1.00 56.21 C +ATOM 265 C THR A 37 -35.765 92.229 -1.011 1.00 61.16 C +ATOM 266 O THR A 37 -36.605 92.006 -0.133 1.00 63.88 O +ATOM 267 CB THR A 37 -34.250 90.206 -1.290 1.00 54.17 C +ATOM 268 OG1 THR A 37 -33.138 90.052 -2.170 1.00 51.80 O +ATOM 269 CG2 THR A 37 -35.540 89.680 -1.944 1.00 51.40 C +ATOM 270 N LYS A 38 -36.018 92.957 -2.099 1.00 64.87 N +ATOM 271 CA LYS A 38 -37.330 93.543 -2.356 1.00 68.32 C +ATOM 272 C LYS A 38 -38.446 92.501 -2.459 1.00 69.66 C +ATOM 273 O LYS A 38 -38.360 91.541 -3.234 1.00 69.77 O +ATOM 274 CB LYS A 38 -37.297 94.389 -3.629 1.00 69.16 C +ATOM 275 CG LYS A 38 -38.556 95.210 -3.842 1.00 72.21 C +ATOM 276 CD LYS A 38 -38.445 96.112 -5.065 1.00 75.79 C +ATOM 277 CE LYS A 38 -39.564 97.159 -5.105 1.00 77.44 C +ATOM 278 NZ LYS A 38 -39.550 98.071 -3.916 1.00 78.05 N +ATOM 279 N VAL A 39 -39.487 92.695 -1.658 1.00 70.03 N +ATOM 280 CA VAL A 39 -40.623 91.791 -1.646 1.00 71.24 C +ATOM 281 C VAL A 39 -41.818 92.540 -2.233 1.00 73.29 C +ATOM 282 O VAL A 39 -42.468 93.317 -1.537 1.00 72.17 O +ATOM 283 CB VAL A 39 -40.937 91.319 -0.203 1.00 70.35 C +ATOM 284 CG1 VAL A 39 -41.994 90.247 -0.217 1.00 70.14 C +ATOM 285 CG2 VAL A 39 -39.681 90.795 0.471 1.00 70.08 C +ATOM 286 N SER A 40 -42.083 92.336 -3.522 1.00 77.13 N +ATOM 287 CA SER A 40 -43.201 93.011 -4.183 1.00 80.90 C +ATOM 288 C SER A 40 -43.977 92.208 -5.218 1.00 83.83 C +ATOM 289 O SER A 40 -43.517 91.174 -5.703 1.00 85.72 O +ATOM 290 CB SER A 40 -42.736 94.315 -4.816 1.00 80.32 C +ATOM 291 OG SER A 40 -42.466 95.266 -3.807 1.00 83.54 O +ATOM 292 N LYS A 41 -45.176 92.699 -5.528 1.00 86.06 N +ATOM 293 CA LYS A 41 -46.059 92.082 -6.509 1.00 86.30 C +ATOM 294 C LYS A 41 -46.349 93.122 -7.599 1.00 86.77 C +ATOM 295 O LYS A 41 -46.880 94.200 -7.316 1.00 86.07 O +ATOM 296 CB LYS A 41 -47.361 91.609 -5.849 1.00 84.64 C +ATOM 297 N PRO A 42 -45.927 92.839 -8.846 1.00 87.56 N +ATOM 298 CA PRO A 42 -45.205 91.615 -9.220 1.00 86.66 C +ATOM 299 C PRO A 42 -43.748 91.590 -8.748 1.00 85.14 C +ATOM 300 O PRO A 42 -43.180 92.615 -8.359 1.00 84.50 O +ATOM 301 CB PRO A 42 -45.309 91.610 -10.745 1.00 86.94 C +ATOM 302 CG PRO A 42 -45.278 93.066 -11.076 1.00 87.80 C +ATOM 303 CD PRO A 42 -46.209 93.665 -10.036 1.00 87.12 C +ATOM 304 N THR A 43 -43.170 90.396 -8.761 1.00 83.98 N +ATOM 305 CA THR A 43 -41.794 90.180 -8.337 1.00 82.83 C +ATOM 306 C THR A 43 -40.801 90.843 -9.306 1.00 83.05 C +ATOM 307 O THR A 43 -40.917 90.688 -10.526 1.00 83.28 O +ATOM 308 CB THR A 43 -41.512 88.660 -8.204 1.00 81.84 C +ATOM 309 OG1 THR A 43 -41.606 88.028 -9.487 1.00 81.71 O +ATOM 310 CG2 THR A 43 -42.537 88.015 -7.278 1.00 79.34 C +ATOM 311 N THR A 44 -39.836 91.586 -8.758 1.00 82.40 N +ATOM 312 CA THR A 44 -38.831 92.292 -9.566 1.00 80.76 C +ATOM 313 C THR A 44 -37.366 91.934 -9.231 1.00 79.76 C +ATOM 314 O THR A 44 -37.069 91.547 -8.100 1.00 80.43 O +ATOM 315 CB THR A 44 -39.032 93.838 -9.457 1.00 79.94 C +ATOM 316 OG1 THR A 44 -38.049 94.515 -10.250 1.00 80.63 O +ATOM 317 CG2 THR A 44 -38.926 94.306 -8.013 1.00 76.67 C +ATOM 318 N THR A 45 -36.470 92.053 -10.226 1.00 77.95 N +ATOM 319 CA THR A 45 -35.026 91.773 -10.070 1.00 73.63 C +ATOM 320 C THR A 45 -34.513 92.729 -8.969 1.00 70.08 C +ATOM 321 O THR A 45 -34.863 93.914 -8.960 1.00 68.87 O +ATOM 322 CB THR A 45 -34.268 91.937 -11.456 1.00 75.60 C +ATOM 323 OG1 THR A 45 -33.056 91.174 -11.453 1.00 76.40 O +ATOM 324 CG2 THR A 45 -33.937 93.403 -11.775 1.00 76.49 C +ATOM 325 N SER A 46 -33.714 92.224 -8.027 1.00 66.38 N +ATOM 326 CA SER A 46 -33.279 93.065 -6.904 1.00 61.84 C +ATOM 327 C SER A 46 -31.937 92.759 -6.228 1.00 58.62 C +ATOM 328 O SER A 46 -31.438 91.635 -6.281 1.00 58.09 O +ATOM 329 CB SER A 46 -34.393 93.041 -5.838 1.00 60.58 C +ATOM 330 OG SER A 46 -34.018 93.686 -4.638 1.00 58.72 O +ATOM 331 N ILE A 47 -31.383 93.785 -5.576 1.00 55.34 N +ATOM 332 CA ILE A 47 -30.120 93.713 -4.817 1.00 52.09 C +ATOM 333 C ILE A 47 -30.182 94.679 -3.625 1.00 50.03 C +ATOM 334 O ILE A 47 -30.566 95.846 -3.771 1.00 50.17 O +ATOM 335 CB ILE A 47 -28.879 94.091 -5.667 1.00 51.11 C +ATOM 336 CG1 ILE A 47 -28.666 93.070 -6.786 1.00 54.39 C +ATOM 337 CG2 ILE A 47 -27.636 94.138 -4.790 1.00 45.70 C +ATOM 338 CD1 ILE A 47 -27.555 93.433 -7.763 1.00 55.85 C +ATOM 339 N GLY A 48 -29.789 94.199 -2.449 1.00 46.73 N +ATOM 340 CA GLY A 48 -29.820 95.047 -1.270 1.00 42.72 C +ATOM 341 C GLY A 48 -28.811 94.667 -0.209 1.00 39.51 C +ATOM 342 O GLY A 48 -28.339 93.529 -0.170 1.00 38.06 O +ATOM 343 N ARG A 49 -28.446 95.643 0.619 1.00 38.16 N +ATOM 344 CA ARG A 49 -27.492 95.439 1.716 1.00 38.77 C +ATOM 345 C ARG A 49 -27.868 96.333 2.900 1.00 37.90 C +ATOM 346 O ARG A 49 -28.309 97.466 2.714 1.00 36.96 O +ATOM 347 CB ARG A 49 -26.050 95.771 1.290 1.00 38.94 C +ATOM 348 CG ARG A 49 -25.613 95.218 -0.059 1.00 38.40 C +ATOM 349 CD ARG A 49 -24.102 95.210 -0.205 1.00 37.25 C +ATOM 350 NE ARG A 49 -23.484 96.495 0.102 1.00 35.69 N +ATOM 351 CZ ARG A 49 -22.175 96.726 0.052 1.00 37.35 C +ATOM 352 NH1 ARG A 49 -21.328 95.762 -0.306 1.00 37.63 N +ATOM 353 NH2 ARG A 49 -21.704 97.912 0.403 1.00 35.57 N +ATOM 354 N ALA A 50 -27.721 95.810 4.114 1.00 36.15 N +ATOM 355 CA ALA A 50 -28.025 96.576 5.316 1.00 34.35 C +ATOM 356 C ALA A 50 -26.817 96.464 6.243 1.00 34.81 C +ATOM 357 O ALA A 50 -26.325 95.363 6.489 1.00 34.69 O +ATOM 358 CB ALA A 50 -29.269 96.039 5.981 1.00 29.60 C +ATOM 359 N LEU A 51 -26.306 97.603 6.708 1.00 34.57 N +ATOM 360 CA LEU A 51 -25.139 97.610 7.587 1.00 34.51 C +ATOM 361 C LEU A 51 -25.388 98.393 8.853 1.00 34.26 C +ATOM 362 O LEU A 51 -26.165 99.349 8.864 1.00 35.39 O +ATOM 363 CB LEU A 51 -23.945 98.257 6.896 1.00 33.89 C +ATOM 364 CG LEU A 51 -23.956 98.383 5.379 1.00 36.68 C +ATOM 365 CD1 LEU A 51 -22.820 99.286 4.939 1.00 39.44 C +ATOM 366 CD2 LEU A 51 -23.830 97.027 4.748 1.00 39.64 C +ATOM 367 N TYR A 52 -24.708 97.994 9.920 1.00 32.96 N +ATOM 368 CA TYR A 52 -24.826 98.703 11.181 1.00 33.39 C +ATOM 369 C TYR A 52 -24.118 100.038 10.930 1.00 33.34 C +ATOM 370 O TYR A 52 -23.014 100.065 10.375 1.00 35.82 O +ATOM 371 CB TYR A 52 -24.147 97.904 12.301 1.00 33.61 C +ATOM 372 CG TYR A 52 -24.131 98.605 13.639 1.00 32.23 C +ATOM 373 CD1 TYR A 52 -25.310 98.878 14.319 1.00 32.23 C +ATOM 374 CD2 TYR A 52 -22.938 99.044 14.196 1.00 33.66 C +ATOM 375 CE1 TYR A 52 -25.302 99.579 15.510 1.00 33.25 C +ATOM 376 CE2 TYR A 52 -22.919 99.745 15.390 1.00 34.45 C +ATOM 377 CZ TYR A 52 -24.103 100.014 16.038 1.00 33.83 C +ATOM 378 OH TYR A 52 -24.092 100.764 17.186 1.00 34.99 O +ATOM 379 N ALA A 53 -24.770 101.131 11.311 1.00 32.79 N +ATOM 380 CA ALA A 53 -24.255 102.483 11.100 1.00 35.51 C +ATOM 381 C ALA A 53 -22.823 102.805 11.534 1.00 39.66 C +ATOM 382 O ALA A 53 -22.099 103.489 10.808 1.00 44.50 O +ATOM 383 CB ALA A 53 -25.210 103.503 11.676 1.00 35.33 C +ATOM 384 N ALA A 54 -22.413 102.354 12.715 1.00 40.61 N +ATOM 385 CA ALA A 54 -21.054 102.625 13.185 1.00 40.24 C +ATOM 386 C ALA A 54 -20.046 101.589 12.675 1.00 41.61 C +ATOM 387 O ALA A 54 -20.355 100.396 12.585 1.00 43.66 O +ATOM 388 CB ALA A 54 -21.027 102.680 14.712 1.00 39.50 C +ATOM 389 N PRO A 55 -18.848 102.039 12.267 1.00 41.97 N +ATOM 390 CA PRO A 55 -17.810 101.100 11.823 1.00 41.46 C +ATOM 391 C PRO A 55 -17.256 100.368 13.041 1.00 40.78 C +ATOM 392 O PRO A 55 -17.420 100.826 14.169 1.00 41.05 O +ATOM 393 CB PRO A 55 -16.746 102.021 11.235 1.00 40.50 C +ATOM 394 CG PRO A 55 -17.533 103.215 10.799 1.00 42.20 C +ATOM 395 CD PRO A 55 -18.452 103.422 11.960 1.00 41.29 C +ATOM 396 N ILE A 56 -16.616 99.230 12.818 1.00 39.66 N +ATOM 397 CA ILE A 56 -16.037 98.467 13.911 1.00 39.77 C +ATOM 398 C ILE A 56 -14.529 98.371 13.712 1.00 40.69 C +ATOM 399 O ILE A 56 -14.063 98.178 12.588 1.00 40.92 O +ATOM 400 CB ILE A 56 -16.604 97.005 13.974 1.00 40.87 C +ATOM 401 CG1 ILE A 56 -18.042 96.976 14.489 1.00 41.12 C +ATOM 402 CG2 ILE A 56 -15.764 96.146 14.901 1.00 42.18 C +ATOM 403 CD1 ILE A 56 -19.082 97.176 13.439 1.00 46.55 C +ATOM 404 N GLN A 57 -13.764 98.547 14.786 1.00 41.27 N +ATOM 405 CA GLN A 57 -12.320 98.396 14.685 1.00 41.95 C +ATOM 406 C GLN A 57 -12.095 96.897 14.800 1.00 39.88 C +ATOM 407 O GLN A 57 -12.229 96.331 15.881 1.00 41.45 O +ATOM 408 CB GLN A 57 -11.600 99.123 15.816 1.00 45.82 C +ATOM 409 CG GLN A 57 -10.126 98.759 15.913 1.00 53.29 C +ATOM 410 CD GLN A 57 -9.259 99.887 16.442 1.00 57.79 C +ATOM 411 OE1 GLN A 57 -8.173 100.137 15.913 1.00 60.46 O +ATOM 412 NE2 GLN A 57 -9.728 100.572 17.492 1.00 60.28 N +ATOM 413 N ILE A 58 -11.795 96.250 13.683 1.00 37.26 N +ATOM 414 CA ILE A 58 -11.599 94.814 13.697 1.00 38.78 C +ATOM 415 C ILE A 58 -10.195 94.335 14.114 1.00 41.46 C +ATOM 416 O ILE A 58 -10.027 93.187 14.547 1.00 41.20 O +ATOM 417 CB ILE A 58 -12.062 94.204 12.369 1.00 38.14 C +ATOM 418 CG1 ILE A 58 -12.632 92.814 12.612 1.00 39.53 C +ATOM 419 CG2 ILE A 58 -10.952 94.183 11.355 1.00 38.23 C +ATOM 420 CD1 ILE A 58 -13.934 92.833 13.386 1.00 38.55 C +ATOM 421 N TRP A 59 -9.197 95.208 13.967 1.00 43.07 N +ATOM 422 CA TRP A 59 -7.812 94.924 14.370 1.00 45.80 C +ATOM 423 C TRP A 59 -7.074 96.249 14.566 1.00 48.66 C +ATOM 424 O TRP A 59 -7.488 97.277 14.024 1.00 48.66 O +ATOM 425 CB TRP A 59 -7.079 93.985 13.392 1.00 47.69 C +ATOM 426 CG TRP A 59 -6.818 94.523 12.003 1.00 51.98 C +ATOM 427 CD1 TRP A 59 -7.693 94.545 10.961 1.00 54.22 C +ATOM 428 CD2 TRP A 59 -5.598 95.104 11.519 1.00 54.52 C +ATOM 429 NE1 TRP A 59 -7.104 95.110 9.853 1.00 56.54 N +ATOM 430 CE2 TRP A 59 -5.821 95.468 10.163 1.00 56.63 C +ATOM 431 CE3 TRP A 59 -4.346 95.365 12.084 1.00 55.86 C +ATOM 432 CZ2 TRP A 59 -4.831 96.073 9.372 1.00 56.55 C +ATOM 433 CZ3 TRP A 59 -3.362 95.967 11.297 1.00 57.19 C +ATOM 434 CH2 TRP A 59 -3.616 96.316 9.954 1.00 56.93 C +ATOM 435 N ASP A 60 -6.004 96.233 15.359 1.00 52.24 N +ATOM 436 CA ASP A 60 -5.252 97.456 15.666 1.00 57.33 C +ATOM 437 C ASP A 60 -3.830 97.439 15.107 1.00 59.11 C +ATOM 438 O ASP A 60 -3.013 96.615 15.521 1.00 59.51 O +ATOM 439 CB ASP A 60 -5.205 97.646 17.196 1.00 60.24 C +ATOM 440 CG ASP A 60 -4.808 99.063 17.622 1.00 63.41 C +ATOM 441 OD1 ASP A 60 -4.603 99.937 16.744 1.00 66.19 O +ATOM 442 OD2 ASP A 60 -4.718 99.303 18.853 1.00 63.93 O +ATOM 443 N SER A 61 -3.526 98.372 14.199 1.00 60.39 N +ATOM 444 CA SER A 61 -2.188 98.458 13.599 1.00 61.42 C +ATOM 445 C SER A 61 -1.132 98.802 14.650 1.00 62.14 C +ATOM 446 O SER A 61 -0.005 98.313 14.591 1.00 61.78 O +ATOM 447 CB SER A 61 -2.161 99.490 12.458 1.00 61.32 C +ATOM 448 OG SER A 61 -2.480 100.794 12.920 1.00 61.07 O +ATOM 449 N ILE A 62 -1.531 99.611 15.630 1.00 62.92 N +ATOM 450 CA ILE A 62 -0.657 100.032 16.716 1.00 63.11 C +ATOM 451 C ILE A 62 -0.206 98.859 17.598 1.00 62.65 C +ATOM 452 O ILE A 62 0.973 98.764 17.929 1.00 62.98 O +ATOM 453 CB ILE A 62 -1.361 101.096 17.603 1.00 64.39 C +ATOM 454 CG1 ILE A 62 -1.755 102.309 16.752 1.00 65.03 C +ATOM 455 CG2 ILE A 62 -0.457 101.526 18.749 1.00 63.87 C +ATOM 456 CD1 ILE A 62 -2.628 103.328 17.475 1.00 66.71 C +ATOM 457 N THR A 63 -1.126 97.949 17.928 1.00 61.70 N +ATOM 458 CA THR A 63 -0.820 96.806 18.805 1.00 60.88 C +ATOM 459 C THR A 63 -0.764 95.408 18.183 1.00 60.00 C +ATOM 460 O THR A 63 -0.359 94.454 18.852 1.00 58.34 O +ATOM 461 CB THR A 63 -1.814 96.732 19.986 1.00 61.02 C +ATOM 462 OG1 THR A 63 -3.148 96.565 19.481 1.00 63.43 O +ATOM 463 CG2 THR A 63 -1.751 98.003 20.829 1.00 60.84 C +ATOM 464 N GLY A 64 -1.214 95.273 16.939 1.00 60.51 N +ATOM 465 CA GLY A 64 -1.206 93.973 16.281 1.00 59.51 C +ATOM 466 C GLY A 64 -2.323 93.024 16.706 1.00 60.22 C +ATOM 467 O GLY A 64 -2.464 91.952 16.114 1.00 60.11 O +ATOM 468 N LYS A 65 -3.102 93.407 17.727 1.00 59.67 N +ATOM 469 CA LYS A 65 -4.226 92.609 18.252 1.00 56.20 C +ATOM 470 C LYS A 65 -5.371 92.474 17.249 1.00 52.55 C +ATOM 471 O LYS A 65 -5.742 93.436 16.576 1.00 52.20 O +ATOM 472 CB LYS A 65 -4.803 93.266 19.513 1.00 60.16 C +ATOM 473 CG LYS A 65 -3.873 93.347 20.719 1.00 64.62 C +ATOM 474 CD LYS A 65 -4.356 94.417 21.731 1.00 67.46 C +ATOM 475 CE LYS A 65 -5.705 94.085 22.381 1.00 67.32 C +ATOM 476 NZ LYS A 65 -6.134 95.133 23.359 1.00 65.50 N +ATOM 477 N VAL A 66 -5.947 91.284 17.174 1.00 48.52 N +ATOM 478 CA VAL A 66 -7.070 91.049 16.277 1.00 47.68 C +ATOM 479 C VAL A 66 -8.307 90.783 17.128 1.00 44.97 C +ATOM 480 O VAL A 66 -8.234 90.089 18.142 1.00 46.36 O +ATOM 481 CB VAL A 66 -6.812 89.850 15.339 1.00 49.15 C +ATOM 482 CG1 VAL A 66 -8.000 89.638 14.402 1.00 48.72 C +ATOM 483 CG2 VAL A 66 -5.559 90.098 14.522 1.00 50.06 C +ATOM 484 N ALA A 67 -9.437 91.351 16.722 1.00 40.89 N +ATOM 485 CA ALA A 67 -10.677 91.181 17.464 1.00 38.40 C +ATOM 486 C ALA A 67 -11.335 89.829 17.245 1.00 36.73 C +ATOM 487 O ALA A 67 -11.167 89.213 16.202 1.00 37.85 O +ATOM 488 CB ALA A 67 -11.649 92.289 17.102 1.00 37.62 C +ATOM 489 N SER A 68 -12.024 89.336 18.267 1.00 35.68 N +ATOM 490 CA SER A 68 -12.756 88.078 18.157 1.00 34.08 C +ATOM 491 C SER A 68 -14.200 88.522 18.207 1.00 34.21 C +ATOM 492 O SER A 68 -14.572 89.345 19.048 1.00 34.85 O +ATOM 493 CB SER A 68 -12.482 87.142 19.336 1.00 29.06 C +ATOM 494 OG SER A 68 -11.152 86.679 19.328 1.00 30.82 O +ATOM 495 N PHE A 69 -15.007 88.048 17.272 1.00 33.36 N +ATOM 496 CA PHE A 69 -16.401 88.440 17.290 1.00 33.72 C +ATOM 497 C PHE A 69 -17.317 87.233 17.251 1.00 32.87 C +ATOM 498 O PHE A 69 -16.870 86.097 17.093 1.00 31.31 O +ATOM 499 CB PHE A 69 -16.730 89.423 16.152 1.00 34.28 C +ATOM 500 CG PHE A 69 -16.673 88.817 14.783 1.00 33.82 C +ATOM 501 CD1 PHE A 69 -17.790 88.196 14.238 1.00 34.26 C +ATOM 502 CD2 PHE A 69 -15.500 88.851 14.047 1.00 33.00 C +ATOM 503 CE1 PHE A 69 -17.741 87.615 12.979 1.00 34.50 C +ATOM 504 CE2 PHE A 69 -15.437 88.278 12.792 1.00 35.17 C +ATOM 505 CZ PHE A 69 -16.564 87.654 12.254 1.00 36.09 C +ATOM 506 N ALA A 70 -18.600 87.502 17.446 1.00 33.14 N +ATOM 507 CA ALA A 70 -19.635 86.483 17.432 1.00 31.65 C +ATOM 508 C ALA A 70 -20.916 87.185 17.040 1.00 30.72 C +ATOM 509 O ALA A 70 -21.187 88.305 17.487 1.00 31.63 O +ATOM 510 CB ALA A 70 -19.788 85.848 18.804 1.00 26.20 C +ATOM 511 N THR A 71 -21.661 86.558 16.141 1.00 29.41 N +ATOM 512 CA THR A 71 -22.917 87.119 15.704 1.00 28.49 C +ATOM 513 C THR A 71 -23.941 86.019 15.622 1.00 29.54 C +ATOM 514 O THR A 71 -23.624 84.865 15.306 1.00 29.28 O +ATOM 515 CB THR A 71 -22.820 87.833 14.345 1.00 25.95 C +ATOM 516 OG1 THR A 71 -24.047 88.529 14.097 1.00 26.86 O +ATOM 517 CG2 THR A 71 -22.589 86.838 13.221 1.00 23.35 C +ATOM 518 N SER A 72 -25.167 86.377 15.970 1.00 31.78 N +ATOM 519 CA SER A 72 -26.259 85.436 15.932 1.00 32.66 C +ATOM 520 C SER A 72 -27.411 86.116 15.249 1.00 32.50 C +ATOM 521 O SER A 72 -27.637 87.310 15.444 1.00 34.68 O +ATOM 522 CB SER A 72 -26.664 85.045 17.344 1.00 32.53 C +ATOM 523 OG SER A 72 -27.707 84.093 17.294 1.00 38.51 O +ATOM 524 N PHE A 73 -28.106 85.376 14.403 1.00 32.40 N +ATOM 525 CA PHE A 73 -29.251 85.929 13.713 1.00 33.97 C +ATOM 526 C PHE A 73 -30.142 84.826 13.211 1.00 33.13 C +ATOM 527 O PHE A 73 -29.741 83.666 13.173 1.00 32.11 O +ATOM 528 CB PHE A 73 -28.833 86.883 12.574 1.00 36.58 C +ATOM 529 CG PHE A 73 -27.951 86.258 11.526 1.00 37.69 C +ATOM 530 CD1 PHE A 73 -28.505 85.579 10.437 1.00 39.36 C +ATOM 531 CD2 PHE A 73 -26.568 86.362 11.612 1.00 38.64 C +ATOM 532 CE1 PHE A 73 -27.692 85.005 9.446 1.00 38.25 C +ATOM 533 CE2 PHE A 73 -25.742 85.792 10.625 1.00 39.78 C +ATOM 534 CZ PHE A 73 -26.309 85.113 9.540 1.00 38.18 C +ATOM 535 N SER A 74 -31.373 85.198 12.875 1.00 35.07 N +ATOM 536 CA SER A 74 -32.373 84.266 12.366 1.00 34.62 C +ATOM 537 C SER A 74 -32.931 84.809 11.062 1.00 32.90 C +ATOM 538 O SER A 74 -33.261 85.992 10.963 1.00 31.21 O +ATOM 539 CB SER A 74 -33.505 84.104 13.380 1.00 33.73 C +ATOM 540 OG SER A 74 -32.989 83.726 14.644 1.00 37.14 O +ATOM 541 N PHE A 75 -33.017 83.954 10.053 1.00 32.39 N +ATOM 542 CA PHE A 75 -33.541 84.401 8.775 1.00 32.87 C +ATOM 543 C PHE A 75 -34.473 83.393 8.155 1.00 32.30 C +ATOM 544 O PHE A 75 -34.571 82.251 8.602 1.00 30.53 O +ATOM 545 CB PHE A 75 -32.412 84.743 7.799 1.00 32.74 C +ATOM 546 CG PHE A 75 -31.631 83.549 7.313 1.00 32.95 C +ATOM 547 CD1 PHE A 75 -30.555 83.052 8.045 1.00 32.28 C +ATOM 548 CD2 PHE A 75 -31.949 82.944 6.101 1.00 33.64 C +ATOM 549 CE1 PHE A 75 -29.806 81.975 7.567 1.00 33.51 C +ATOM 550 CE2 PHE A 75 -31.205 81.862 5.615 1.00 34.93 C +ATOM 551 CZ PHE A 75 -30.133 81.377 6.350 1.00 33.21 C +ATOM 552 N VAL A 76 -35.161 83.847 7.117 1.00 34.86 N +ATOM 553 CA VAL A 76 -36.114 83.036 6.380 1.00 35.93 C +ATOM 554 C VAL A 76 -35.933 83.298 4.906 1.00 37.58 C +ATOM 555 O VAL A 76 -35.733 84.445 4.497 1.00 36.87 O +ATOM 556 CB VAL A 76 -37.559 83.451 6.679 1.00 33.80 C +ATOM 557 CG1 VAL A 76 -38.520 82.539 5.949 1.00 32.41 C +ATOM 558 CG2 VAL A 76 -37.823 83.443 8.162 1.00 35.69 C +ATOM 559 N VAL A 77 -35.998 82.230 4.116 1.00 41.14 N +ATOM 560 CA VAL A 77 -35.908 82.334 2.663 1.00 44.35 C +ATOM 561 C VAL A 77 -37.094 81.554 2.119 1.00 46.33 C +ATOM 562 O VAL A 77 -37.114 80.325 2.188 1.00 46.57 O +ATOM 563 CB VAL A 77 -34.581 81.768 2.102 1.00 44.04 C +ATOM 564 CG1 VAL A 77 -34.675 81.592 0.600 1.00 43.13 C +ATOM 565 CG2 VAL A 77 -33.435 82.714 2.423 1.00 43.03 C +ATOM 566 N LYS A 78 -38.107 82.285 1.657 1.00 48.34 N +ATOM 567 CA LYS A 78 -39.323 81.680 1.130 1.00 51.33 C +ATOM 568 C LYS A 78 -39.459 81.838 -0.377 1.00 53.11 C +ATOM 569 O LYS A 78 -39.462 82.954 -0.896 1.00 53.07 O +ATOM 570 CB LYS A 78 -40.557 82.261 1.829 1.00 50.73 C +ATOM 571 CG LYS A 78 -41.867 81.663 1.354 1.00 51.96 C +ATOM 572 CD LYS A 78 -43.035 82.183 2.158 1.00 54.62 C +ATOM 573 CE LYS A 78 -44.345 81.533 1.717 1.00 59.94 C +ATOM 574 NZ LYS A 78 -45.522 81.934 2.563 1.00 60.11 N +ATOM 575 N ALA A 79 -39.578 80.705 -1.066 1.00 54.75 N +ATOM 576 CA ALA A 79 -39.729 80.679 -2.513 1.00 56.99 C +ATOM 577 C ALA A 79 -41.162 80.307 -2.864 1.00 60.09 C +ATOM 578 O ALA A 79 -41.773 79.475 -2.184 1.00 60.49 O +ATOM 579 CB ALA A 79 -38.767 79.675 -3.124 1.00 53.70 C +ATOM 580 N ASP A 80 -41.707 80.957 -3.894 1.00 63.29 N +ATOM 581 CA ASP A 80 -43.067 80.676 -4.349 1.00 64.77 C +ATOM 582 C ASP A 80 -43.050 79.278 -4.960 1.00 66.13 C +ATOM 583 O ASP A 80 -43.909 78.446 -4.664 1.00 64.61 O +ATOM 584 CB ASP A 80 -43.504 81.705 -5.388 1.00 66.46 C +ATOM 585 CG ASP A 80 -43.506 83.115 -4.843 1.00 68.96 C +ATOM 586 OD1 ASP A 80 -43.915 83.304 -3.677 1.00 70.50 O +ATOM 587 OD2 ASP A 80 -43.099 84.036 -5.583 1.00 70.11 O +ATOM 588 N LYS A 81 -42.052 79.033 -5.805 1.00 67.62 N +ATOM 589 CA LYS A 81 -41.862 77.733 -6.440 1.00 68.91 C +ATOM 590 C LYS A 81 -41.126 76.839 -5.446 1.00 68.72 C +ATOM 591 O LYS A 81 -41.108 77.107 -4.239 1.00 69.34 O +ATOM 592 CB LYS A 81 -41.019 77.852 -7.725 1.00 71.41 C +ATOM 593 CG LYS A 81 -41.798 78.079 -9.018 1.00 72.56 C +ATOM 594 CD LYS A 81 -42.441 79.448 -9.052 1.00 77.30 C +ATOM 595 CE LYS A 81 -43.062 79.735 -10.410 1.00 79.50 C +ATOM 596 NZ LYS A 81 -43.819 81.027 -10.430 1.00 80.59 N +ATOM 597 N SER A 82 -40.514 75.776 -5.963 1.00 67.98 N +ATOM 598 CA SER A 82 -39.764 74.840 -5.135 1.00 66.36 C +ATOM 599 C SER A 82 -38.320 75.292 -5.038 1.00 66.12 C +ATOM 600 O SER A 82 -37.621 74.947 -4.091 1.00 66.65 O +ATOM 601 CB SER A 82 -39.825 73.434 -5.726 1.00 65.12 C +ATOM 602 OG SER A 82 -39.270 73.407 -7.028 1.00 63.56 O +ATOM 603 N ASP A 83 -37.881 76.059 -6.032 1.00 66.39 N +ATOM 604 CA ASP A 83 -36.519 76.575 -6.080 1.00 65.58 C +ATOM 605 C ASP A 83 -36.535 78.101 -6.046 1.00 63.91 C +ATOM 606 O ASP A 83 -37.562 78.728 -6.327 1.00 64.82 O +ATOM 607 CB ASP A 83 -35.812 76.077 -7.343 1.00 68.26 C +ATOM 608 CG ASP A 83 -34.472 75.442 -7.042 1.00 71.88 C +ATOM 609 OD1 ASP A 83 -34.462 74.253 -6.647 1.00 72.41 O +ATOM 610 OD2 ASP A 83 -33.434 76.133 -7.189 1.00 74.20 O +ATOM 611 N GLY A 84 -35.398 78.697 -5.695 1.00 61.29 N +ATOM 612 CA GLY A 84 -35.318 80.146 -5.627 1.00 57.20 C +ATOM 613 C GLY A 84 -33.927 80.709 -5.827 1.00 54.90 C +ATOM 614 O GLY A 84 -32.950 79.965 -5.870 1.00 56.05 O +ATOM 615 N VAL A 85 -33.845 82.030 -5.955 1.00 52.89 N +ATOM 616 CA VAL A 85 -32.576 82.736 -6.162 1.00 51.36 C +ATOM 617 C VAL A 85 -32.563 84.072 -5.402 1.00 50.91 C +ATOM 618 O VAL A 85 -33.619 84.635 -5.136 1.00 52.68 O +ATOM 619 CB VAL A 85 -32.325 83.013 -7.676 1.00 51.22 C +ATOM 620 CG1 VAL A 85 -32.338 81.707 -8.471 1.00 49.96 C +ATOM 621 CG2 VAL A 85 -33.344 84.004 -8.228 1.00 50.00 C +ATOM 622 N ASP A 86 -31.389 84.604 -5.068 1.00 50.77 N +ATOM 623 CA ASP A 86 -30.087 84.012 -5.378 1.00 50.56 C +ATOM 624 C ASP A 86 -29.328 83.590 -4.140 1.00 49.30 C +ATOM 625 O ASP A 86 -28.400 82.772 -4.219 1.00 47.75 O +ATOM 626 CB ASP A 86 -29.206 85.018 -6.118 1.00 52.43 C +ATOM 627 CG ASP A 86 -29.305 84.890 -7.609 1.00 54.93 C +ATOM 628 OD1 ASP A 86 -28.720 83.932 -8.160 1.00 55.68 O +ATOM 629 OD2 ASP A 86 -29.960 85.753 -8.226 1.00 56.45 O +ATOM 630 N GLY A 87 -29.667 84.223 -3.020 1.00 47.50 N +ATOM 631 CA GLY A 87 -29.000 83.927 -1.772 1.00 45.64 C +ATOM 632 C GLY A 87 -28.875 85.111 -0.836 1.00 44.34 C +ATOM 633 O GLY A 87 -29.168 86.261 -1.183 1.00 42.65 O +ATOM 634 N LEU A 88 -28.386 84.807 0.358 1.00 43.56 N +ATOM 635 CA LEU A 88 -28.206 85.786 1.420 1.00 40.96 C +ATOM 636 C LEU A 88 -26.752 85.746 1.874 1.00 38.54 C +ATOM 637 O LEU A 88 -26.087 84.723 1.724 1.00 38.18 O +ATOM 638 CB LEU A 88 -29.098 85.382 2.589 1.00 42.88 C +ATOM 639 CG LEU A 88 -29.103 86.307 3.792 1.00 43.72 C +ATOM 640 CD1 LEU A 88 -29.831 87.574 3.399 1.00 45.15 C +ATOM 641 CD2 LEU A 88 -29.780 85.630 4.959 1.00 42.97 C +ATOM 642 N ALA A 89 -26.268 86.832 2.466 1.00 36.64 N +ATOM 643 CA ALA A 89 -24.884 86.865 2.935 1.00 35.22 C +ATOM 644 C ALA A 89 -24.635 87.789 4.108 1.00 34.46 C +ATOM 645 O ALA A 89 -25.192 88.884 4.197 1.00 32.89 O +ATOM 646 CB ALA A 89 -23.947 87.239 1.794 1.00 31.54 C +ATOM 647 N PHE A 90 -23.840 87.306 5.051 1.00 35.48 N +ATOM 648 CA PHE A 90 -23.450 88.131 6.184 1.00 34.98 C +ATOM 649 C PHE A 90 -22.032 88.530 5.823 1.00 33.37 C +ATOM 650 O PHE A 90 -21.235 87.682 5.421 1.00 32.26 O +ATOM 651 CB PHE A 90 -23.444 87.351 7.483 1.00 35.74 C +ATOM 652 CG PHE A 90 -22.783 88.087 8.594 1.00 36.08 C +ATOM 653 CD1 PHE A 90 -23.426 89.150 9.219 1.00 34.35 C +ATOM 654 CD2 PHE A 90 -21.488 87.755 8.982 1.00 36.03 C +ATOM 655 CE1 PHE A 90 -22.783 89.878 10.211 1.00 35.31 C +ATOM 656 CE2 PHE A 90 -20.836 88.475 9.971 1.00 33.75 C +ATOM 657 CZ PHE A 90 -21.483 89.538 10.589 1.00 34.86 C +ATOM 658 N PHE A 91 -21.688 89.795 6.009 1.00 32.89 N +ATOM 659 CA PHE A 91 -20.357 90.216 5.601 1.00 34.40 C +ATOM 660 C PHE A 91 -19.671 91.336 6.379 1.00 35.55 C +ATOM 661 O PHE A 91 -20.313 92.156 7.060 1.00 33.69 O +ATOM 662 CB PHE A 91 -20.413 90.647 4.131 1.00 33.59 C +ATOM 663 CG PHE A 91 -21.132 91.948 3.920 1.00 32.76 C +ATOM 664 CD1 PHE A 91 -22.513 91.984 3.831 1.00 32.84 C +ATOM 665 CD2 PHE A 91 -20.427 93.151 3.875 1.00 33.72 C +ATOM 666 CE1 PHE A 91 -23.181 93.202 3.709 1.00 35.25 C +ATOM 667 CE2 PHE A 91 -21.086 94.367 3.753 1.00 32.54 C +ATOM 668 CZ PHE A 91 -22.460 94.392 3.671 1.00 33.82 C +ATOM 669 N LEU A 92 -18.351 91.378 6.195 1.00 36.16 N +ATOM 670 CA LEU A 92 -17.487 92.402 6.764 1.00 35.44 C +ATOM 671 C LEU A 92 -16.810 93.032 5.568 1.00 36.14 C +ATOM 672 O LEU A 92 -16.201 92.339 4.748 1.00 35.00 O +ATOM 673 CB LEU A 92 -16.421 91.811 7.663 1.00 34.00 C +ATOM 674 CG LEU A 92 -16.948 91.268 8.974 1.00 36.22 C +ATOM 675 CD1 LEU A 92 -17.264 89.788 8.826 1.00 37.33 C +ATOM 676 CD2 LEU A 92 -15.899 91.490 10.040 1.00 37.82 C +ATOM 677 N ALA A 93 -16.952 94.346 5.458 1.00 37.10 N +ATOM 678 CA ALA A 93 -16.368 95.098 4.362 1.00 35.61 C +ATOM 679 C ALA A 93 -15.742 96.363 4.924 1.00 35.65 C +ATOM 680 O ALA A 93 -15.947 96.703 6.088 1.00 35.31 O +ATOM 681 CB ALA A 93 -17.448 95.445 3.353 1.00 36.29 C +ATOM 682 N PRO A 94 -14.939 97.064 4.118 1.00 37.21 N +ATOM 683 CA PRO A 94 -14.325 98.295 4.602 1.00 38.99 C +ATOM 684 C PRO A 94 -15.403 99.247 5.079 1.00 39.96 C +ATOM 685 O PRO A 94 -16.515 99.225 4.560 1.00 40.23 O +ATOM 686 CB PRO A 94 -13.614 98.818 3.359 1.00 37.38 C +ATOM 687 CG PRO A 94 -13.165 97.551 2.703 1.00 37.29 C +ATOM 688 CD PRO A 94 -14.422 96.722 2.779 1.00 38.23 C +ATOM 689 N ALA A 95 -15.072 100.047 6.091 1.00 42.63 N +ATOM 690 CA ALA A 95 -16.000 101.013 6.669 1.00 45.01 C +ATOM 691 C ALA A 95 -16.767 101.813 5.614 1.00 47.34 C +ATOM 692 O ALA A 95 -16.175 102.431 4.731 1.00 47.04 O +ATOM 693 CB ALA A 95 -15.263 101.945 7.612 1.00 42.84 C +ATOM 694 N ASN A 96 -18.092 101.745 5.694 1.00 50.77 N +ATOM 695 CA ASN A 96 -18.990 102.441 4.779 1.00 54.55 C +ATOM 696 C ASN A 96 -18.784 102.082 3.308 1.00 55.08 C +ATOM 697 O ASN A 96 -18.739 102.953 2.445 1.00 55.08 O +ATOM 698 CB ASN A 96 -18.921 103.957 5.001 1.00 58.17 C +ATOM 699 CG ASN A 96 -19.236 104.352 6.446 1.00 63.83 C +ATOM 700 OD1 ASN A 96 -19.951 103.641 7.167 1.00 68.00 O +ATOM 701 ND2 ASN A 96 -18.692 105.482 6.876 1.00 64.52 N +ATOM 702 N SER A 97 -18.663 100.787 3.041 1.00 55.06 N +ATOM 703 CA SER A 97 -18.495 100.274 1.690 1.00 56.54 C +ATOM 704 C SER A 97 -19.769 100.531 0.886 1.00 58.14 C +ATOM 705 O SER A 97 -20.875 100.456 1.416 1.00 59.13 O +ATOM 706 CB SER A 97 -18.211 98.764 1.743 1.00 57.27 C +ATOM 707 OG SER A 97 -18.361 98.132 0.477 1.00 59.35 O +ATOM 708 N GLN A 98 -19.608 100.863 -0.386 1.00 58.34 N +ATOM 709 CA GLN A 98 -20.747 101.101 -1.258 1.00 58.55 C +ATOM 710 C GLN A 98 -20.933 99.871 -2.117 1.00 58.14 C +ATOM 711 O GLN A 98 -20.009 99.069 -2.264 1.00 59.40 O +ATOM 712 CB GLN A 98 -20.477 102.299 -2.157 1.00 63.99 C +ATOM 713 CG GLN A 98 -20.304 103.595 -1.405 1.00 69.83 C +ATOM 714 CD GLN A 98 -21.557 103.995 -0.651 1.00 72.27 C +ATOM 715 OE1 GLN A 98 -22.550 103.261 -0.630 1.00 73.23 O +ATOM 716 NE2 GLN A 98 -21.519 105.169 -0.031 1.00 74.53 N +ATOM 717 N ILE A 99 -22.123 99.700 -2.676 1.00 57.23 N +ATOM 718 CA ILE A 99 -22.355 98.546 -3.533 1.00 56.46 C +ATOM 719 C ILE A 99 -21.485 98.699 -4.780 1.00 58.24 C +ATOM 720 O ILE A 99 -21.630 99.665 -5.531 1.00 58.53 O +ATOM 721 CB ILE A 99 -23.838 98.418 -3.940 1.00 53.33 C +ATOM 722 CG1 ILE A 99 -24.695 98.151 -2.702 1.00 52.50 C +ATOM 723 CG2 ILE A 99 -24.014 97.295 -4.951 1.00 50.61 C +ATOM 724 CD1 ILE A 99 -26.152 97.943 -3.001 1.00 48.88 C +ATOM 725 N PRO A 100 -20.535 97.766 -4.988 1.00 59.74 N +ATOM 726 CA PRO A 100 -19.627 97.766 -6.135 1.00 60.01 C +ATOM 727 C PRO A 100 -20.374 98.012 -7.436 1.00 61.60 C +ATOM 728 O PRO A 100 -21.427 97.419 -7.684 1.00 62.09 O +ATOM 729 CB PRO A 100 -19.046 96.355 -6.104 1.00 59.47 C +ATOM 730 CG PRO A 100 -18.975 96.072 -4.656 1.00 61.66 C +ATOM 731 CD PRO A 100 -20.312 96.571 -4.154 1.00 62.09 C +ATOM 732 N SER A 101 -19.833 98.908 -8.250 1.00 63.27 N +ATOM 733 CA SER A 101 -20.434 99.246 -9.530 1.00 63.37 C +ATOM 734 C SER A 101 -20.529 98.016 -10.428 1.00 61.90 C +ATOM 735 O SER A 101 -19.595 97.206 -10.497 1.00 60.29 O +ATOM 736 CB SER A 101 -19.608 100.329 -10.219 1.00 65.82 C +ATOM 737 OG SER A 101 -20.158 100.643 -11.487 1.00 70.81 O +ATOM 738 N GLY A 102 -21.674 97.879 -11.094 1.00 60.15 N +ATOM 739 CA GLY A 102 -21.892 96.755 -11.983 1.00 58.69 C +ATOM 740 C GLY A 102 -21.869 95.417 -11.273 1.00 57.92 C +ATOM 741 O GLY A 102 -21.174 94.489 -11.688 1.00 55.31 O +ATOM 742 N SER A 103 -22.607 95.331 -10.174 1.00 59.14 N +ATOM 743 CA SER A 103 -22.679 94.097 -9.408 1.00 59.92 C +ATOM 744 C SER A 103 -23.860 93.286 -9.938 1.00 60.54 C +ATOM 745 O SER A 103 -24.500 93.684 -10.914 1.00 61.70 O +ATOM 746 CB SER A 103 -22.857 94.404 -7.921 1.00 57.34 C +ATOM 747 OG SER A 103 -22.434 93.309 -7.131 1.00 56.64 O +ATOM 748 N SER A 104 -24.128 92.143 -9.320 1.00 60.39 N +ATOM 749 CA SER A 104 -25.234 91.297 -9.746 1.00 60.79 C +ATOM 750 C SER A 104 -25.698 90.446 -8.582 1.00 60.95 C +ATOM 751 O SER A 104 -24.953 90.228 -7.624 1.00 60.95 O +ATOM 752 CB SER A 104 -24.815 90.396 -10.911 1.00 60.83 C +ATOM 753 OG SER A 104 -23.805 89.484 -10.513 1.00 60.87 O +ATOM 754 N ALA A 105 -26.928 89.952 -8.683 1.00 59.86 N +ATOM 755 CA ALA A 105 -27.515 89.115 -7.650 1.00 57.60 C +ATOM 756 C ALA A 105 -26.608 87.954 -7.227 1.00 56.74 C +ATOM 757 O ALA A 105 -26.502 87.652 -6.043 1.00 58.36 O +ATOM 758 CB ALA A 105 -28.841 88.596 -8.124 1.00 58.91 C +ATOM 759 N GLY A 106 -25.942 87.319 -8.189 1.00 54.75 N +ATOM 760 CA GLY A 106 -25.065 86.209 -7.870 1.00 51.34 C +ATOM 761 C GLY A 106 -23.829 86.598 -7.079 1.00 49.65 C +ATOM 762 O GLY A 106 -23.123 85.726 -6.569 1.00 50.03 O +ATOM 763 N MET A 107 -23.546 87.897 -6.999 1.00 48.41 N +ATOM 764 CA MET A 107 -22.383 88.397 -6.259 1.00 48.51 C +ATOM 765 C MET A 107 -22.836 89.132 -4.986 1.00 46.42 C +ATOM 766 O MET A 107 -22.075 89.866 -4.353 1.00 45.03 O +ATOM 767 CB MET A 107 -21.509 89.284 -7.169 1.00 49.29 C +ATOM 768 CG MET A 107 -21.072 88.566 -8.461 1.00 50.78 C +ATOM 769 SD MET A 107 -20.025 89.502 -9.607 1.00 52.10 S +ATOM 770 CE MET A 107 -21.119 90.874 -10.095 1.00 54.17 C +ATOM 771 N PHE A 108 -24.101 88.903 -4.638 1.00 44.77 N +ATOM 772 CA PHE A 108 -24.763 89.458 -3.463 1.00 42.42 C +ATOM 773 C PHE A 108 -24.480 90.919 -3.170 1.00 43.22 C +ATOM 774 O PHE A 108 -24.572 91.342 -2.024 1.00 46.41 O +ATOM 775 CB PHE A 108 -24.437 88.602 -2.249 1.00 40.98 C +ATOM 776 CG PHE A 108 -24.580 87.135 -2.502 1.00 41.80 C +ATOM 777 CD1 PHE A 108 -25.834 86.564 -2.681 1.00 43.91 C +ATOM 778 CD2 PHE A 108 -23.461 86.320 -2.579 1.00 42.52 C +ATOM 779 CE1 PHE A 108 -25.969 85.197 -2.933 1.00 45.04 C +ATOM 780 CE2 PHE A 108 -23.583 84.955 -2.829 1.00 43.43 C +ATOM 781 CZ PHE A 108 -24.838 84.392 -3.006 1.00 44.29 C +ATOM 782 N GLY A 109 -24.149 91.684 -4.203 1.00 43.11 N +ATOM 783 CA GLY A 109 -23.857 93.096 -4.035 1.00 43.69 C +ATOM 784 C GLY A 109 -22.539 93.364 -3.336 1.00 44.64 C +ATOM 785 O GLY A 109 -22.320 94.457 -2.798 1.00 45.54 O +ATOM 786 N LEU A 110 -21.648 92.377 -3.363 1.00 45.28 N +ATOM 787 CA LEU A 110 -20.353 92.502 -2.700 1.00 47.23 C +ATOM 788 C LEU A 110 -19.179 92.507 -3.677 1.00 49.12 C +ATOM 789 O LEU A 110 -18.107 93.020 -3.362 1.00 49.23 O +ATOM 790 CB LEU A 110 -20.175 91.365 -1.684 1.00 44.54 C +ATOM 791 CG LEU A 110 -21.304 91.077 -0.685 1.00 40.61 C +ATOM 792 CD1 LEU A 110 -20.977 89.822 0.091 1.00 36.10 C +ATOM 793 CD2 LEU A 110 -21.522 92.262 0.245 1.00 39.24 C +ATOM 794 N PHE A 111 -19.384 91.956 -4.869 1.00 53.16 N +ATOM 795 CA PHE A 111 -18.313 91.898 -5.858 1.00 55.32 C +ATOM 796 C PHE A 111 -18.644 92.493 -7.229 1.00 58.21 C +ATOM 797 O PHE A 111 -19.774 92.393 -7.715 1.00 57.91 O +ATOM 798 CB PHE A 111 -17.834 90.457 -6.021 1.00 53.63 C +ATOM 799 CG PHE A 111 -17.351 89.840 -4.750 1.00 52.26 C +ATOM 800 CD1 PHE A 111 -16.082 90.127 -4.262 1.00 53.34 C +ATOM 801 CD2 PHE A 111 -18.170 88.983 -4.029 1.00 51.65 C +ATOM 802 CE1 PHE A 111 -15.634 89.568 -3.062 1.00 52.81 C +ATOM 803 CE2 PHE A 111 -17.735 88.419 -2.831 1.00 52.62 C +ATOM 804 CZ PHE A 111 -16.463 88.713 -2.345 1.00 52.59 C +ATOM 805 N SER A 112 -17.628 93.106 -7.836 1.00 61.49 N +ATOM 806 CA SER A 112 -17.708 93.738 -9.153 1.00 63.49 C +ATOM 807 C SER A 112 -17.475 92.667 -10.246 1.00 64.66 C +ATOM 808 O SER A 112 -17.976 92.801 -11.361 1.00 65.12 O +ATOM 809 CB SER A 112 -16.634 94.835 -9.242 1.00 64.06 C +ATOM 810 OG SER A 112 -17.068 96.016 -9.918 1.00 70.05 O +ATOM 811 N SER A 113 -16.724 91.608 -9.915 1.00 66.84 N +ATOM 812 CA SER A 113 -16.414 90.499 -10.849 1.00 68.41 C +ATOM 813 C SER A 113 -16.130 89.178 -10.112 1.00 69.18 C +ATOM 814 O SER A 113 -16.205 89.115 -8.883 1.00 70.32 O +ATOM 815 CB SER A 113 -15.201 90.834 -11.724 1.00 69.11 C +ATOM 816 OG SER A 113 -13.985 90.612 -11.019 1.00 69.29 O +ATOM 817 N SER A 114 -15.741 88.144 -10.856 1.00 69.70 N +ATOM 818 CA SER A 114 -15.468 86.842 -10.250 1.00 72.23 C +ATOM 819 C SER A 114 -14.005 86.553 -9.917 1.00 75.35 C +ATOM 820 O SER A 114 -13.627 85.392 -9.741 1.00 74.70 O +ATOM 821 CB SER A 114 -16.020 85.719 -11.124 1.00 70.61 C +ATOM 822 OG SER A 114 -15.322 85.647 -12.347 1.00 69.06 O +ATOM 823 N ASP A 115 -13.194 87.601 -9.817 1.00 78.74 N +ATOM 824 CA ASP A 115 -11.776 87.457 -9.493 1.00 81.61 C +ATOM 825 C ASP A 115 -11.511 87.392 -7.994 1.00 82.23 C +ATOM 826 O ASP A 115 -12.405 87.642 -7.177 1.00 83.29 O +ATOM 827 CB ASP A 115 -10.980 88.620 -10.071 1.00 86.06 C +ATOM 828 CG ASP A 115 -11.041 88.675 -11.573 1.00 90.47 C +ATOM 829 OD1 ASP A 115 -10.881 87.613 -12.213 1.00 92.19 O +ATOM 830 OD2 ASP A 115 -11.244 89.784 -12.114 1.00 94.01 O +ATOM 831 N SER A 116 -10.263 87.088 -7.649 1.00 81.79 N +ATOM 832 CA SER A 116 -9.829 86.995 -6.261 1.00 82.12 C +ATOM 833 C SER A 116 -8.861 88.144 -5.939 1.00 81.92 C +ATOM 834 O SER A 116 -7.707 87.922 -5.558 1.00 83.59 O +ATOM 835 CB SER A 116 -9.170 85.633 -6.013 1.00 82.56 C +ATOM 836 OG SER A 116 -8.798 85.477 -4.654 1.00 84.61 O +ATOM 837 N LYS A 117 -9.346 89.373 -6.090 1.00 81.69 N +ATOM 838 CA LYS A 117 -8.545 90.573 -5.835 1.00 81.27 C +ATOM 839 C LYS A 117 -8.498 90.956 -4.360 1.00 79.15 C +ATOM 840 O LYS A 117 -9.531 91.228 -3.746 1.00 79.76 O +ATOM 841 CB LYS A 117 -9.082 91.750 -6.659 1.00 83.66 C +ATOM 842 CG LYS A 117 -9.078 91.489 -8.157 1.00 87.67 C +ATOM 843 CD LYS A 117 -9.678 92.631 -8.962 1.00 89.83 C +ATOM 844 CE LYS A 117 -9.641 92.298 -10.455 1.00 91.94 C +ATOM 845 NZ LYS A 117 -10.166 93.387 -11.332 1.00 92.76 N +ATOM 846 N SER A 118 -7.289 91.009 -3.805 1.00 76.48 N +ATOM 847 CA SER A 118 -7.097 91.361 -2.397 1.00 73.91 C +ATOM 848 C SER A 118 -7.606 92.765 -2.081 1.00 70.72 C +ATOM 849 O SER A 118 -7.731 93.146 -0.917 1.00 70.17 O +ATOM 850 CB SER A 118 -5.617 91.254 -2.014 1.00 74.28 C +ATOM 851 OG SER A 118 -4.844 92.246 -2.666 1.00 74.59 O +ATOM 852 N SER A 119 -7.895 93.523 -3.131 1.00 68.61 N +ATOM 853 CA SER A 119 -8.385 94.888 -3.006 1.00 67.19 C +ATOM 854 C SER A 119 -9.839 94.954 -2.557 1.00 66.90 C +ATOM 855 O SER A 119 -10.260 95.947 -1.961 1.00 66.87 O +ATOM 856 CB SER A 119 -8.226 95.630 -4.336 1.00 66.56 C +ATOM 857 OG SER A 119 -8.934 94.986 -5.384 1.00 67.17 O +ATOM 858 N ASN A 120 -10.604 93.902 -2.851 1.00 65.85 N +ATOM 859 CA ASN A 120 -12.018 93.836 -2.475 1.00 63.51 C +ATOM 860 C ASN A 120 -12.185 94.001 -0.974 1.00 62.02 C +ATOM 861 O ASN A 120 -13.149 94.613 -0.510 1.00 61.48 O +ATOM 862 CB ASN A 120 -12.615 92.501 -2.905 1.00 63.67 C +ATOM 863 CG ASN A 120 -12.529 92.285 -4.392 1.00 62.97 C +ATOM 864 OD1 ASN A 120 -12.143 91.212 -4.854 1.00 62.81 O +ATOM 865 ND2 ASN A 120 -12.883 93.310 -5.158 1.00 62.69 N +ATOM 866 N GLN A 121 -11.219 93.458 -0.233 1.00 60.78 N +ATOM 867 CA GLN A 121 -11.186 93.509 1.229 1.00 57.97 C +ATOM 868 C GLN A 121 -12.536 93.140 1.799 1.00 56.26 C +ATOM 869 O GLN A 121 -13.145 93.911 2.549 1.00 57.64 O +ATOM 870 CB GLN A 121 -10.768 94.893 1.715 1.00 55.13 C +ATOM 871 CG GLN A 121 -9.414 95.298 1.242 1.00 51.95 C +ATOM 872 CD GLN A 121 -8.993 96.577 1.858 1.00 51.88 C +ATOM 873 OE1 GLN A 121 -8.098 96.601 2.691 1.00 54.32 O +ATOM 874 NE2 GLN A 121 -9.663 97.658 1.489 1.00 51.20 N +ATOM 875 N ILE A 122 -12.999 91.953 1.422 1.00 52.57 N +ATOM 876 CA ILE A 122 -14.280 91.468 1.869 1.00 49.09 C +ATOM 877 C ILE A 122 -14.223 90.038 2.319 1.00 48.71 C +ATOM 878 O ILE A 122 -13.596 89.198 1.678 1.00 50.00 O +ATOM 879 CB ILE A 122 -15.343 91.611 0.759 1.00 48.33 C +ATOM 880 CG1 ILE A 122 -15.817 93.064 0.704 1.00 50.31 C +ATOM 881 CG2 ILE A 122 -16.517 90.671 0.991 1.00 44.84 C +ATOM 882 CD1 ILE A 122 -16.845 93.347 -0.352 1.00 53.44 C +ATOM 883 N ILE A 123 -14.830 89.796 3.475 1.00 47.33 N +ATOM 884 CA ILE A 123 -14.948 88.460 4.041 1.00 45.66 C +ATOM 885 C ILE A 123 -16.447 88.320 4.262 1.00 41.49 C +ATOM 886 O ILE A 123 -17.079 89.199 4.866 1.00 42.13 O +ATOM 887 CB ILE A 123 -14.183 88.321 5.377 1.00 48.19 C +ATOM 888 CG1 ILE A 123 -12.677 88.366 5.116 1.00 50.29 C +ATOM 889 CG2 ILE A 123 -14.543 87.013 6.067 1.00 45.68 C +ATOM 890 CD1 ILE A 123 -11.842 88.309 6.375 1.00 53.47 C +ATOM 891 N ALA A 124 -17.025 87.253 3.729 1.00 36.42 N +ATOM 892 CA ALA A 124 -18.451 87.060 3.875 1.00 34.56 C +ATOM 893 C ALA A 124 -18.862 85.615 3.966 1.00 33.52 C +ATOM 894 O ALA A 124 -18.159 84.722 3.512 1.00 35.00 O +ATOM 895 CB ALA A 124 -19.174 87.717 2.733 1.00 34.83 C +ATOM 896 N VAL A 125 -20.011 85.398 4.589 1.00 34.95 N +ATOM 897 CA VAL A 125 -20.578 84.064 4.727 1.00 34.63 C +ATOM 898 C VAL A 125 -21.833 84.082 3.851 1.00 35.77 C +ATOM 899 O VAL A 125 -22.789 84.835 4.114 1.00 35.34 O +ATOM 900 CB VAL A 125 -20.949 83.752 6.197 1.00 32.03 C +ATOM 901 CG1 VAL A 125 -21.471 82.336 6.320 1.00 27.53 C +ATOM 902 CG2 VAL A 125 -19.736 83.940 7.083 1.00 28.00 C +ATOM 903 N GLU A 126 -21.793 83.301 2.776 1.00 35.02 N +ATOM 904 CA GLU A 126 -22.904 83.240 1.846 1.00 34.79 C +ATOM 905 C GLU A 126 -23.817 82.052 2.058 1.00 35.83 C +ATOM 906 O GLU A 126 -23.393 80.967 2.463 1.00 34.53 O +ATOM 907 CB GLU A 126 -22.402 83.241 0.399 1.00 35.56 C +ATOM 908 CG GLU A 126 -21.536 82.039 0.028 1.00 38.50 C +ATOM 909 CD GLU A 126 -21.239 81.949 -1.460 1.00 42.57 C +ATOM 910 OE1 GLU A 126 -21.011 82.998 -2.108 1.00 42.76 O +ATOM 911 OE2 GLU A 126 -21.237 80.815 -1.988 1.00 45.88 O +ATOM 912 N PHE A 127 -25.091 82.297 1.779 1.00 38.94 N +ATOM 913 CA PHE A 127 -26.155 81.305 1.856 1.00 38.59 C +ATOM 914 C PHE A 127 -26.741 81.299 0.454 1.00 36.98 C +ATOM 915 O PHE A 127 -27.782 81.893 0.196 1.00 33.19 O +ATOM 916 CB PHE A 127 -27.185 81.727 2.887 1.00 38.15 C +ATOM 917 CG PHE A 127 -26.630 81.798 4.270 1.00 42.38 C +ATOM 918 CD1 PHE A 127 -26.575 80.656 5.070 1.00 42.31 C +ATOM 919 CD2 PHE A 127 -26.124 82.996 4.767 1.00 42.55 C +ATOM 920 CE1 PHE A 127 -26.023 80.707 6.350 1.00 41.57 C +ATOM 921 CE2 PHE A 127 -25.567 83.055 6.050 1.00 42.05 C +ATOM 922 CZ PHE A 127 -25.516 81.909 6.840 1.00 40.93 C +ATOM 923 N ASP A 128 -25.970 80.694 -0.443 1.00 38.14 N +ATOM 924 CA ASP A 128 -26.248 80.565 -1.869 1.00 41.59 C +ATOM 925 C ASP A 128 -27.397 79.608 -2.176 1.00 43.10 C +ATOM 926 O ASP A 128 -27.290 78.425 -1.874 1.00 43.56 O +ATOM 927 CB ASP A 128 -24.978 80.033 -2.541 1.00 41.24 C +ATOM 928 CG ASP A 128 -24.599 80.791 -3.787 1.00 40.67 C +ATOM 929 OD1 ASP A 128 -25.511 81.145 -4.563 1.00 45.34 O +ATOM 930 OD2 ASP A 128 -23.383 81.019 -3.995 1.00 39.12 O +ATOM 931 N THR A 129 -28.473 80.105 -2.794 1.00 44.80 N +ATOM 932 CA THR A 129 -29.623 79.259 -3.159 1.00 46.53 C +ATOM 933 C THR A 129 -29.557 78.866 -4.636 1.00 48.67 C +ATOM 934 O THR A 129 -30.181 77.887 -5.065 1.00 49.00 O +ATOM 935 CB THR A 129 -30.968 79.963 -2.935 1.00 44.88 C +ATOM 936 OG1 THR A 129 -30.919 81.269 -3.515 1.00 47.50 O +ATOM 937 CG2 THR A 129 -31.285 80.071 -1.475 1.00 43.07 C +ATOM 938 N TYR A 130 -28.827 79.661 -5.412 1.00 50.53 N +ATOM 939 CA TYR A 130 -28.663 79.408 -6.834 1.00 52.54 C +ATOM 940 C TYR A 130 -27.230 78.993 -7.151 1.00 53.69 C +ATOM 941 O TYR A 130 -26.278 79.721 -6.861 1.00 52.70 O +ATOM 942 CB TYR A 130 -29.033 80.641 -7.644 1.00 54.96 C +ATOM 943 CG TYR A 130 -28.759 80.458 -9.104 1.00 56.99 C +ATOM 944 CD1 TYR A 130 -29.601 79.686 -9.895 1.00 59.07 C +ATOM 945 CD2 TYR A 130 -27.621 81.004 -9.684 1.00 58.87 C +ATOM 946 CE1 TYR A 130 -29.312 79.453 -11.235 1.00 62.26 C +ATOM 947 CE2 TYR A 130 -27.318 80.781 -11.019 1.00 61.36 C +ATOM 948 CZ TYR A 130 -28.164 80.003 -11.793 1.00 62.16 C +ATOM 949 OH TYR A 130 -27.856 79.754 -13.117 1.00 64.94 O +ATOM 950 N PHE A 131 -27.099 77.866 -7.844 1.00 54.89 N +ATOM 951 CA PHE A 131 -25.795 77.309 -8.178 1.00 55.87 C +ATOM 952 C PHE A 131 -25.633 76.891 -9.633 1.00 58.04 C +ATOM 953 O PHE A 131 -24.654 76.216 -9.974 1.00 59.80 O +ATOM 954 CB PHE A 131 -25.538 76.097 -7.291 1.00 54.79 C +ATOM 955 CG PHE A 131 -26.609 75.047 -7.387 1.00 55.06 C +ATOM 956 CD1 PHE A 131 -27.862 75.254 -6.813 1.00 56.49 C +ATOM 957 CD2 PHE A 131 -26.366 73.850 -8.043 1.00 54.79 C +ATOM 958 CE1 PHE A 131 -28.858 74.280 -6.892 1.00 55.66 C +ATOM 959 CE2 PHE A 131 -27.351 72.869 -8.128 1.00 53.79 C +ATOM 960 CZ PHE A 131 -28.598 73.084 -7.551 1.00 54.36 C +ATOM 961 N GLY A 132 -26.591 77.272 -10.478 1.00 59.43 N +ATOM 962 CA GLY A 132 -26.539 76.930 -11.896 1.00 59.90 C +ATOM 963 C GLY A 132 -25.276 77.419 -12.587 1.00 60.69 C +ATOM 964 O GLY A 132 -24.915 78.594 -12.489 1.00 58.83 O +ATOM 965 N LYS A 133 -24.616 76.516 -13.309 1.00 62.66 N +ATOM 966 CA LYS A 133 -23.376 76.836 -14.001 1.00 62.42 C +ATOM 967 C LYS A 133 -23.470 77.765 -15.211 1.00 61.63 C +ATOM 968 O LYS A 133 -22.460 78.309 -15.646 1.00 60.56 O +ATOM 969 CB LYS A 133 -22.623 75.556 -14.329 1.00 63.25 C +ATOM 970 CG LYS A 133 -21.908 74.988 -13.118 1.00 68.60 C +ATOM 971 CD LYS A 133 -21.067 73.783 -13.494 1.00 75.39 C +ATOM 972 CE LYS A 133 -20.046 73.461 -12.415 1.00 78.11 C +ATOM 973 NZ LYS A 133 -19.078 74.583 -12.226 1.00 80.93 N +ATOM 974 N ALA A 134 -24.679 77.981 -15.727 1.00 62.26 N +ATOM 975 CA ALA A 134 -24.875 78.874 -16.865 1.00 61.05 C +ATOM 976 C ALA A 134 -24.477 80.304 -16.469 1.00 61.37 C +ATOM 977 O ALA A 134 -23.750 80.972 -17.201 1.00 60.75 O +ATOM 978 CB ALA A 134 -26.332 78.824 -17.342 1.00 56.97 C +ATOM 979 N TYR A 135 -24.886 80.736 -15.275 1.00 63.35 N +ATOM 980 CA TYR A 135 -24.578 82.087 -14.791 1.00 65.70 C +ATOM 981 C TYR A 135 -23.667 82.155 -13.553 1.00 64.25 C +ATOM 982 O TYR A 135 -23.085 83.207 -13.271 1.00 63.96 O +ATOM 983 CB TYR A 135 -25.867 82.870 -14.524 1.00 70.12 C +ATOM 984 CG TYR A 135 -26.859 82.826 -15.670 1.00 77.81 C +ATOM 985 CD1 TYR A 135 -26.773 83.725 -16.739 1.00 80.70 C +ATOM 986 CD2 TYR A 135 -27.886 81.878 -15.690 1.00 81.07 C +ATOM 987 CE1 TYR A 135 -27.697 83.679 -17.812 1.00 83.29 C +ATOM 988 CE2 TYR A 135 -28.808 81.821 -16.751 1.00 85.01 C +ATOM 989 CZ TYR A 135 -28.708 82.725 -17.809 1.00 84.58 C +ATOM 990 OH TYR A 135 -29.615 82.672 -18.848 1.00 84.31 O +ATOM 991 N ASN A 136 -23.562 81.052 -12.810 1.00 61.85 N +ATOM 992 CA ASN A 136 -22.710 80.980 -11.612 1.00 60.02 C +ATOM 993 C ASN A 136 -21.779 79.781 -11.765 1.00 58.40 C +ATOM 994 O ASN A 136 -21.960 78.758 -11.104 1.00 58.55 O +ATOM 995 CB ASN A 136 -23.551 80.766 -10.343 1.00 61.91 C +ATOM 996 CG ASN A 136 -24.191 82.043 -9.810 1.00 61.73 C +ATOM 997 OD1 ASN A 136 -24.622 82.085 -8.656 1.00 63.80 O +ATOM 998 ND2 ASN A 136 -24.269 83.076 -10.641 1.00 64.04 N +ATOM 999 N PRO A 137 -20.758 79.894 -12.625 1.00 57.83 N +ATOM 1000 CA PRO A 137 -19.834 78.780 -12.878 1.00 57.38 C +ATOM 1001 C PRO A 137 -18.936 78.355 -11.704 1.00 57.17 C +ATOM 1002 O PRO A 137 -18.485 77.206 -11.647 1.00 55.93 O +ATOM 1003 CB PRO A 137 -19.026 79.290 -14.069 1.00 56.37 C +ATOM 1004 CG PRO A 137 -18.975 80.763 -13.831 1.00 56.07 C +ATOM 1005 CD PRO A 137 -20.388 81.076 -13.421 1.00 56.45 C +ATOM 1006 N TRP A 138 -18.710 79.273 -10.765 1.00 56.45 N +ATOM 1007 CA TRP A 138 -17.865 79.031 -9.595 1.00 54.72 C +ATOM 1008 C TRP A 138 -18.489 78.135 -8.530 1.00 55.88 C +ATOM 1009 O TRP A 138 -17.782 77.400 -7.846 1.00 56.82 O +ATOM 1010 CB TRP A 138 -17.490 80.365 -8.963 1.00 54.31 C +ATOM 1011 CG TRP A 138 -18.685 81.221 -8.692 1.00 55.42 C +ATOM 1012 CD1 TRP A 138 -19.560 81.092 -7.659 1.00 56.19 C +ATOM 1013 CD2 TRP A 138 -19.162 82.311 -9.489 1.00 56.92 C +ATOM 1014 NE1 TRP A 138 -20.560 82.025 -7.760 1.00 58.81 N +ATOM 1015 CE2 TRP A 138 -20.341 82.792 -8.872 1.00 57.77 C +ATOM 1016 CE3 TRP A 138 -18.712 82.933 -10.660 1.00 57.87 C +ATOM 1017 CZ2 TRP A 138 -21.078 83.870 -9.393 1.00 57.91 C +ATOM 1018 CZ3 TRP A 138 -19.445 84.005 -11.177 1.00 57.47 C +ATOM 1019 CH2 TRP A 138 -20.617 84.460 -10.539 1.00 57.50 C +ATOM 1020 N ASP A 139 -19.810 78.225 -8.377 1.00 56.90 N +ATOM 1021 CA ASP A 139 -20.554 77.450 -7.383 1.00 56.89 C +ATOM 1022 C ASP A 139 -20.537 75.943 -7.623 1.00 56.11 C +ATOM 1023 O ASP A 139 -20.416 75.482 -8.758 1.00 55.69 O +ATOM 1024 CB ASP A 139 -22.020 77.927 -7.312 1.00 57.58 C +ATOM 1025 CG ASP A 139 -22.192 79.255 -6.561 1.00 60.10 C +ATOM 1026 OD1 ASP A 139 -21.405 79.558 -5.633 1.00 63.70 O +ATOM 1027 OD2 ASP A 139 -23.149 79.990 -6.884 1.00 60.18 O +ATOM 1028 N PRO A 140 -20.628 75.155 -6.538 1.00 56.31 N +ATOM 1029 CA PRO A 140 -20.682 73.692 -6.596 1.00 57.28 C +ATOM 1030 C PRO A 140 -22.062 73.217 -7.050 1.00 57.63 C +ATOM 1031 O PRO A 140 -22.957 74.028 -7.288 1.00 56.76 O +ATOM 1032 CB PRO A 140 -20.397 73.288 -5.151 1.00 56.64 C +ATOM 1033 CG PRO A 140 -20.991 74.404 -4.376 1.00 56.81 C +ATOM 1034 CD PRO A 140 -20.506 75.609 -5.143 1.00 56.74 C +ATOM 1035 N ASP A 141 -22.238 71.902 -7.121 1.00 59.42 N +ATOM 1036 CA ASP A 141 -23.496 71.314 -7.574 1.00 61.64 C +ATOM 1037 C ASP A 141 -24.643 71.220 -6.579 1.00 60.58 C +ATOM 1038 O ASP A 141 -25.415 70.256 -6.613 1.00 61.86 O +ATOM 1039 CB ASP A 141 -23.243 69.934 -8.177 1.00 66.47 C +ATOM 1040 CG ASP A 141 -22.548 70.008 -9.517 1.00 72.39 C +ATOM 1041 OD1 ASP A 141 -22.993 70.809 -10.376 1.00 74.70 O +ATOM 1042 OD2 ASP A 141 -21.555 69.267 -9.707 1.00 75.90 O +ATOM 1043 N PHE A 142 -24.790 72.227 -5.726 1.00 58.32 N +ATOM 1044 CA PHE A 142 -25.871 72.227 -4.744 1.00 56.42 C +ATOM 1045 C PHE A 142 -26.007 73.536 -3.977 1.00 55.42 C +ATOM 1046 O PHE A 142 -25.119 74.395 -4.032 1.00 54.11 O +ATOM 1047 CB PHE A 142 -25.700 71.070 -3.751 1.00 54.97 C +ATOM 1048 CG PHE A 142 -24.302 70.913 -3.237 1.00 53.57 C +ATOM 1049 CD1 PHE A 142 -23.612 71.991 -2.691 1.00 54.34 C +ATOM 1050 CD2 PHE A 142 -23.666 69.688 -3.314 1.00 53.18 C +ATOM 1051 CE1 PHE A 142 -22.305 71.848 -2.231 1.00 53.42 C +ATOM 1052 CE2 PHE A 142 -22.365 69.535 -2.858 1.00 53.32 C +ATOM 1053 CZ PHE A 142 -21.682 70.619 -2.315 1.00 52.13 C +ATOM 1054 N LYS A 143 -27.144 73.699 -3.298 1.00 53.70 N +ATOM 1055 CA LYS A 143 -27.365 74.884 -2.481 1.00 51.50 C +ATOM 1056 C LYS A 143 -26.313 74.759 -1.386 1.00 50.22 C +ATOM 1057 O LYS A 143 -26.117 73.680 -0.820 1.00 49.18 O +ATOM 1058 CB LYS A 143 -28.788 74.905 -1.918 1.00 50.99 C +ATOM 1059 CG LYS A 143 -29.842 75.266 -2.969 1.00 50.00 C +ATOM 1060 CD LYS A 143 -31.253 75.196 -2.423 1.00 47.71 C +ATOM 1061 CE LYS A 143 -32.281 75.294 -3.549 1.00 47.52 C +ATOM 1062 NZ LYS A 143 -32.463 76.676 -4.082 1.00 47.53 N +ATOM 1063 N HIS A 144 -25.612 75.852 -1.112 1.00 48.44 N +ATOM 1064 CA HIS A 144 -24.527 75.803 -0.146 1.00 46.28 C +ATOM 1065 C HIS A 144 -24.366 76.994 0.797 1.00 45.52 C +ATOM 1066 O HIS A 144 -24.993 78.045 0.640 1.00 45.40 O +ATOM 1067 CB HIS A 144 -23.215 75.631 -0.932 1.00 44.30 C +ATOM 1068 CG HIS A 144 -22.998 76.686 -1.984 1.00 42.32 C +ATOM 1069 ND1 HIS A 144 -23.619 76.646 -3.214 1.00 42.11 N +ATOM 1070 CD2 HIS A 144 -22.236 77.806 -1.984 1.00 43.51 C +ATOM 1071 CE1 HIS A 144 -23.248 77.697 -3.927 1.00 41.67 C +ATOM 1072 NE2 HIS A 144 -22.409 78.418 -3.206 1.00 39.95 N +ATOM 1073 N ILE A 145 -23.537 76.772 1.812 1.00 44.43 N +ATOM 1074 CA ILE A 145 -23.145 77.796 2.770 1.00 41.71 C +ATOM 1075 C ILE A 145 -21.675 77.928 2.397 1.00 41.25 C +ATOM 1076 O ILE A 145 -20.979 76.912 2.236 1.00 39.73 O +ATOM 1077 CB ILE A 145 -23.191 77.302 4.226 1.00 40.27 C +ATOM 1078 CG1 ILE A 145 -24.627 77.084 4.679 1.00 41.43 C +ATOM 1079 CG2 ILE A 145 -22.527 78.311 5.136 1.00 38.20 C +ATOM 1080 CD1 ILE A 145 -24.732 76.628 6.114 1.00 39.62 C +ATOM 1081 N GLY A 146 -21.201 79.151 2.219 1.00 40.23 N +ATOM 1082 CA GLY A 146 -19.809 79.308 1.861 1.00 38.65 C +ATOM 1083 C GLY A 146 -19.105 80.455 2.539 1.00 39.64 C +ATOM 1084 O GLY A 146 -19.716 81.464 2.908 1.00 39.76 O +ATOM 1085 N ILE A 147 -17.812 80.262 2.763 1.00 40.25 N +ATOM 1086 CA ILE A 147 -16.970 81.293 3.360 1.00 40.88 C +ATOM 1087 C ILE A 147 -16.291 81.958 2.161 1.00 39.11 C +ATOM 1088 O ILE A 147 -15.604 81.301 1.376 1.00 39.27 O +ATOM 1089 CB ILE A 147 -15.880 80.689 4.275 1.00 42.55 C +ATOM 1090 CG1 ILE A 147 -16.485 79.663 5.245 1.00 42.84 C +ATOM 1091 CG2 ILE A 147 -15.150 81.798 5.024 1.00 39.52 C +ATOM 1092 CD1 ILE A 147 -17.303 80.246 6.355 1.00 43.66 C +ATOM 1093 N ASP A 148 -16.530 83.248 1.991 1.00 37.58 N +ATOM 1094 CA ASP A 148 -15.959 83.972 0.869 1.00 38.96 C +ATOM 1095 C ASP A 148 -14.900 84.931 1.333 1.00 40.17 C +ATOM 1096 O ASP A 148 -15.136 85.741 2.229 1.00 41.40 O +ATOM 1097 CB ASP A 148 -17.043 84.747 0.120 1.00 36.30 C +ATOM 1098 CG ASP A 148 -18.122 83.849 -0.438 1.00 36.14 C +ATOM 1099 OD1 ASP A 148 -17.898 82.628 -0.574 1.00 34.60 O +ATOM 1100 OD2 ASP A 148 -19.206 84.375 -0.744 1.00 36.08 O +ATOM 1101 N VAL A 149 -13.734 84.853 0.705 1.00 42.33 N +ATOM 1102 CA VAL A 149 -12.630 85.731 1.064 1.00 42.28 C +ATOM 1103 C VAL A 149 -12.084 86.429 -0.164 1.00 43.17 C +ATOM 1104 O VAL A 149 -11.384 85.812 -0.972 1.00 45.42 O +ATOM 1105 CB VAL A 149 -11.479 84.956 1.715 1.00 41.41 C +ATOM 1106 CG1 VAL A 149 -10.444 85.935 2.220 1.00 42.03 C +ATOM 1107 CG2 VAL A 149 -11.989 84.077 2.853 1.00 42.40 C +ATOM 1108 N ASN A 150 -12.413 87.712 -0.298 1.00 43.87 N +ATOM 1109 CA ASN A 150 -11.973 88.532 -1.423 1.00 44.44 C +ATOM 1110 C ASN A 150 -12.467 88.068 -2.788 1.00 46.48 C +ATOM 1111 O ASN A 150 -12.133 88.679 -3.803 1.00 47.27 O +ATOM 1112 CB ASN A 150 -10.452 88.640 -1.436 1.00 44.46 C +ATOM 1113 CG ASN A 150 -9.945 89.696 -0.492 1.00 45.87 C +ATOM 1114 OD1 ASN A 150 -8.825 89.612 0.020 1.00 46.96 O +ATOM 1115 ND2 ASN A 150 -10.767 90.710 -0.262 1.00 46.63 N +ATOM 1116 N SER A 151 -13.288 87.021 -2.812 1.00 47.02 N +ATOM 1117 CA SER A 151 -13.812 86.478 -4.061 1.00 48.02 C +ATOM 1118 C SER A 151 -15.082 85.693 -3.827 1.00 50.32 C +ATOM 1119 O SER A 151 -15.194 84.964 -2.832 1.00 51.27 O +ATOM 1120 CB SER A 151 -12.787 85.550 -4.703 1.00 48.33 C +ATOM 1121 OG SER A 151 -13.358 84.825 -5.779 1.00 47.74 O +ATOM 1122 N ILE A 152 -16.002 85.793 -4.788 1.00 51.53 N +ATOM 1123 CA ILE A 152 -17.287 85.099 -4.732 1.00 51.44 C +ATOM 1124 C ILE A 152 -17.122 83.567 -4.847 1.00 51.97 C +ATOM 1125 O ILE A 152 -18.074 82.800 -4.621 1.00 52.04 O +ATOM 1126 CB ILE A 152 -18.238 85.641 -5.815 1.00 51.00 C +ATOM 1127 CG1 ILE A 152 -19.664 85.130 -5.581 1.00 51.87 C +ATOM 1128 CG2 ILE A 152 -17.731 85.266 -7.193 1.00 52.30 C +ATOM 1129 CD1 ILE A 152 -20.328 85.690 -4.343 1.00 50.23 C +ATOM 1130 N LYS A 153 -15.919 83.133 -5.230 1.00 51.56 N +ATOM 1131 CA LYS A 153 -15.610 81.713 -5.320 1.00 51.09 C +ATOM 1132 C LYS A 153 -15.159 81.331 -3.907 1.00 50.21 C +ATOM 1133 O LYS A 153 -14.015 81.583 -3.505 1.00 49.63 O +ATOM 1134 CB LYS A 153 -14.501 81.453 -6.347 1.00 53.15 C +ATOM 1135 CG LYS A 153 -14.213 79.971 -6.587 1.00 56.28 C +ATOM 1136 CD LYS A 153 -13.303 79.736 -7.793 1.00 59.41 C +ATOM 1137 CE LYS A 153 -12.925 78.257 -7.930 1.00 62.09 C +ATOM 1138 NZ LYS A 153 -14.117 77.349 -7.950 1.00 63.94 N +ATOM 1139 N SER A 154 -16.103 80.795 -3.135 1.00 48.99 N +ATOM 1140 CA SER A 154 -15.866 80.401 -1.748 1.00 47.81 C +ATOM 1141 C SER A 154 -14.597 79.583 -1.605 1.00 47.24 C +ATOM 1142 O SER A 154 -14.235 78.837 -2.508 1.00 47.48 O +ATOM 1143 CB SER A 154 -17.050 79.590 -1.219 1.00 46.05 C +ATOM 1144 OG SER A 154 -18.287 80.142 -1.636 1.00 44.07 O +ATOM 1145 N ILE A 155 -13.912 79.746 -0.480 1.00 46.44 N +ATOM 1146 CA ILE A 155 -12.683 79.003 -0.230 1.00 45.57 C +ATOM 1147 C ILE A 155 -13.023 77.661 0.396 1.00 45.26 C +ATOM 1148 O ILE A 155 -12.173 76.770 0.488 1.00 47.20 O +ATOM 1149 CB ILE A 155 -11.737 79.765 0.703 1.00 42.98 C +ATOM 1150 CG1 ILE A 155 -12.331 79.826 2.108 1.00 42.71 C +ATOM 1151 CG2 ILE A 155 -11.512 81.165 0.173 1.00 44.21 C +ATOM 1152 CD1 ILE A 155 -11.421 80.397 3.125 1.00 39.71 C +ATOM 1153 N LYS A 156 -14.260 77.549 0.871 1.00 44.99 N +ATOM 1154 CA LYS A 156 -14.759 76.319 1.480 1.00 46.52 C +ATOM 1155 C LYS A 156 -16.271 76.412 1.532 1.00 47.35 C +ATOM 1156 O LYS A 156 -16.824 77.469 1.854 1.00 49.52 O +ATOM 1157 CB LYS A 156 -14.198 76.118 2.890 1.00 44.84 C +ATOM 1158 CG LYS A 156 -14.408 74.696 3.433 1.00 46.93 C +ATOM 1159 CD LYS A 156 -13.603 74.441 4.719 1.00 47.73 C +ATOM 1160 CE LYS A 156 -13.836 73.040 5.270 1.00 46.20 C +ATOM 1161 NZ LYS A 156 -13.156 72.846 6.576 1.00 45.33 N +ATOM 1162 N THR A 157 -16.935 75.329 1.146 1.00 47.01 N +ATOM 1163 CA THR A 157 -18.393 75.280 1.146 1.00 47.06 C +ATOM 1164 C THR A 157 -18.865 73.992 1.792 1.00 47.71 C +ATOM 1165 O THR A 157 -18.074 73.098 2.084 1.00 48.80 O +ATOM 1166 CB THR A 157 -18.978 75.330 -0.291 1.00 46.83 C +ATOM 1167 OG1 THR A 157 -18.365 74.321 -1.100 1.00 44.29 O +ATOM 1168 CG2 THR A 157 -18.754 76.687 -0.925 1.00 47.13 C +ATOM 1169 N VAL A 158 -20.163 73.921 2.042 1.00 48.10 N +ATOM 1170 CA VAL A 158 -20.777 72.736 2.621 1.00 48.31 C +ATOM 1171 C VAL A 158 -22.208 72.764 2.121 1.00 49.28 C +ATOM 1172 O VAL A 158 -22.779 73.844 1.902 1.00 48.34 O +ATOM 1173 CB VAL A 158 -20.729 72.729 4.187 1.00 47.20 C +ATOM 1174 CG1 VAL A 158 -21.480 73.922 4.762 1.00 48.50 C +ATOM 1175 CG2 VAL A 158 -21.319 71.435 4.734 1.00 47.31 C +ATOM 1176 N LYS A 159 -22.759 71.581 1.866 1.00 50.33 N +ATOM 1177 CA LYS A 159 -24.126 71.486 1.383 1.00 50.90 C +ATOM 1178 C LYS A 159 -25.102 72.068 2.398 1.00 49.84 C +ATOM 1179 O LYS A 159 -25.044 71.749 3.592 1.00 48.51 O +ATOM 1180 CB LYS A 159 -24.503 70.043 1.087 1.00 52.37 C +ATOM 1181 CG LYS A 159 -25.884 69.913 0.490 1.00 57.17 C +ATOM 1182 CD LYS A 159 -26.302 68.463 0.363 1.00 61.75 C +ATOM 1183 CE LYS A 159 -27.711 68.363 -0.192 1.00 64.28 C +ATOM 1184 NZ LYS A 159 -28.194 66.960 -0.206 1.00 65.56 N +ATOM 1185 N TRP A 160 -25.965 72.950 1.908 1.00 47.34 N +ATOM 1186 CA TRP A 160 -26.974 73.600 2.724 1.00 45.62 C +ATOM 1187 C TRP A 160 -28.320 72.889 2.539 1.00 47.25 C +ATOM 1188 O TRP A 160 -28.883 72.884 1.437 1.00 48.37 O +ATOM 1189 CB TRP A 160 -27.087 75.077 2.324 1.00 42.64 C +ATOM 1190 CG TRP A 160 -28.136 75.838 3.075 1.00 39.27 C +ATOM 1191 CD1 TRP A 160 -28.746 75.470 4.243 1.00 40.00 C +ATOM 1192 CD2 TRP A 160 -28.699 77.099 2.716 1.00 37.70 C +ATOM 1193 NE1 TRP A 160 -29.648 76.421 4.631 1.00 37.16 N +ATOM 1194 CE2 TRP A 160 -29.638 77.437 3.711 1.00 38.70 C +ATOM 1195 CE3 TRP A 160 -28.499 77.978 1.652 1.00 39.04 C +ATOM 1196 CZ2 TRP A 160 -30.382 78.626 3.675 1.00 39.70 C +ATOM 1197 CZ3 TRP A 160 -29.238 79.161 1.613 1.00 40.41 C +ATOM 1198 CH2 TRP A 160 -30.166 79.472 2.621 1.00 39.09 C +ATOM 1199 N ASP A 161 -28.824 72.278 3.613 1.00 46.36 N +ATOM 1200 CA ASP A 161 -30.104 71.579 3.566 1.00 45.16 C +ATOM 1201 C ASP A 161 -31.238 72.569 3.792 1.00 44.96 C +ATOM 1202 O ASP A 161 -31.992 72.453 4.755 1.00 45.14 O +ATOM 1203 CB ASP A 161 -30.160 70.459 4.606 1.00 46.60 C +ATOM 1204 CG ASP A 161 -29.215 69.320 4.293 1.00 47.56 C +ATOM 1205 OD1 ASP A 161 -29.322 68.750 3.188 1.00 49.54 O +ATOM 1206 OD2 ASP A 161 -28.369 68.993 5.150 1.00 46.72 O +ATOM 1207 N TRP A 162 -31.358 73.526 2.874 1.00 44.39 N +ATOM 1208 CA TRP A 162 -32.380 74.567 2.912 1.00 43.14 C +ATOM 1209 C TRP A 162 -33.798 74.052 3.053 1.00 43.61 C +ATOM 1210 O TRP A 162 -34.201 73.114 2.366 1.00 44.63 O +ATOM 1211 CB TRP A 162 -32.296 75.408 1.642 1.00 45.66 C +ATOM 1212 CG TRP A 162 -33.428 76.382 1.455 1.00 48.64 C +ATOM 1213 CD1 TRP A 162 -33.739 77.444 2.246 1.00 50.02 C +ATOM 1214 CD2 TRP A 162 -34.357 76.414 0.361 1.00 51.02 C +ATOM 1215 NE1 TRP A 162 -34.793 78.148 1.714 1.00 50.74 N +ATOM 1216 CE2 TRP A 162 -35.190 77.533 0.558 1.00 51.74 C +ATOM 1217 CE3 TRP A 162 -34.559 75.605 -0.760 1.00 53.21 C +ATOM 1218 CZ2 TRP A 162 -36.210 77.870 -0.337 1.00 54.78 C +ATOM 1219 CZ3 TRP A 162 -35.574 75.940 -1.652 1.00 54.71 C +ATOM 1220 CH2 TRP A 162 -36.386 77.061 -1.431 1.00 55.91 C +ATOM 1221 N ARG A 163 -34.553 74.685 3.944 1.00 43.22 N +ATOM 1222 CA ARG A 163 -35.951 74.343 4.163 1.00 43.33 C +ATOM 1223 C ARG A 163 -36.754 75.571 3.741 1.00 42.75 C +ATOM 1224 O ARG A 163 -36.667 76.629 4.371 1.00 42.17 O +ATOM 1225 CB ARG A 163 -36.214 74.006 5.632 1.00 44.22 C +ATOM 1226 CG ARG A 163 -35.501 72.769 6.145 1.00 47.53 C +ATOM 1227 CD ARG A 163 -35.889 71.529 5.358 1.00 53.52 C +ATOM 1228 NE ARG A 163 -35.341 70.301 5.938 1.00 59.48 N +ATOM 1229 CZ ARG A 163 -34.600 69.407 5.279 1.00 62.38 C +ATOM 1230 NH1 ARG A 163 -34.300 69.591 4.000 1.00 63.72 N +ATOM 1231 NH2 ARG A 163 -34.162 68.315 5.898 1.00 64.28 N +ATOM 1232 N ASN A 164 -37.498 75.439 2.646 1.00 43.00 N +ATOM 1233 CA ASN A 164 -38.295 76.543 2.124 1.00 43.50 C +ATOM 1234 C ASN A 164 -39.261 77.112 3.153 1.00 43.91 C +ATOM 1235 O ASN A 164 -40.049 76.382 3.765 1.00 43.58 O +ATOM 1236 CB ASN A 164 -39.052 76.119 0.856 1.00 45.34 C +ATOM 1237 CG ASN A 164 -39.863 77.259 0.240 1.00 47.10 C +ATOM 1238 OD1 ASN A 164 -40.921 77.032 -0.343 1.00 52.58 O +ATOM 1239 ND2 ASN A 164 -39.375 78.484 0.378 1.00 45.35 N +ATOM 1240 N GLY A 165 -39.160 78.420 3.371 1.00 43.70 N +ATOM 1241 CA GLY A 165 -40.039 79.094 4.310 1.00 43.12 C +ATOM 1242 C GLY A 165 -39.750 78.893 5.783 1.00 41.71 C +ATOM 1243 O GLY A 165 -40.322 79.573 6.624 1.00 40.72 O +ATOM 1244 N GLU A 166 -38.881 77.952 6.108 1.00 42.73 N +ATOM 1245 CA GLU A 166 -38.547 77.719 7.497 1.00 42.48 C +ATOM 1246 C GLU A 166 -37.491 78.681 8.009 1.00 41.81 C +ATOM 1247 O GLU A 166 -36.636 79.160 7.248 1.00 43.92 O +ATOM 1248 CB GLU A 166 -38.108 76.275 7.720 1.00 45.90 C +ATOM 1249 CG GLU A 166 -39.247 75.274 7.650 1.00 49.31 C +ATOM 1250 CD GLU A 166 -40.424 75.659 8.528 1.00 54.26 C +ATOM 1251 OE1 GLU A 166 -40.229 76.320 9.586 1.00 58.26 O +ATOM 1252 OE2 GLU A 166 -41.555 75.293 8.148 1.00 56.07 O +ATOM 1253 N VAL A 167 -37.585 78.972 9.304 1.00 39.11 N +ATOM 1254 CA VAL A 167 -36.676 79.874 9.986 1.00 37.38 C +ATOM 1255 C VAL A 167 -35.393 79.167 10.381 1.00 39.04 C +ATOM 1256 O VAL A 167 -35.428 78.084 10.977 1.00 40.42 O +ATOM 1257 CB VAL A 167 -37.310 80.409 11.265 1.00 35.75 C +ATOM 1258 CG1 VAL A 167 -36.360 81.349 11.974 1.00 34.09 C +ATOM 1259 CG2 VAL A 167 -38.615 81.097 10.944 1.00 36.88 C +ATOM 1260 N ALA A 168 -34.266 79.798 10.063 1.00 38.21 N +ATOM 1261 CA ALA A 168 -32.957 79.258 10.389 1.00 36.96 C +ATOM 1262 C ALA A 168 -32.279 80.123 11.448 1.00 37.36 C +ATOM 1263 O ALA A 168 -32.385 81.349 11.430 1.00 38.63 O +ATOM 1264 CB ALA A 168 -32.089 79.185 9.136 1.00 35.11 C +ATOM 1265 N ASP A 169 -31.627 79.468 12.398 1.00 37.33 N +ATOM 1266 CA ASP A 169 -30.893 80.152 13.447 1.00 37.39 C +ATOM 1267 C ASP A 169 -29.420 79.977 13.121 1.00 37.37 C +ATOM 1268 O ASP A 169 -28.920 78.846 13.036 1.00 38.32 O +ATOM 1269 CB ASP A 169 -31.186 79.533 14.815 1.00 39.80 C +ATOM 1270 CG ASP A 169 -32.572 79.870 15.331 1.00 43.05 C +ATOM 1271 OD1 ASP A 169 -33.083 80.971 15.012 1.00 45.04 O +ATOM 1272 OD2 ASP A 169 -33.145 79.034 16.075 1.00 45.52 O +ATOM 1273 N VAL A 170 -28.732 81.090 12.897 1.00 36.10 N +ATOM 1274 CA VAL A 170 -27.320 81.026 12.581 1.00 33.66 C +ATOM 1275 C VAL A 170 -26.504 81.646 13.695 1.00 33.27 C +ATOM 1276 O VAL A 170 -26.898 82.637 14.316 1.00 34.33 O +ATOM 1277 CB VAL A 170 -26.967 81.748 11.258 1.00 33.97 C +ATOM 1278 CG1 VAL A 170 -25.588 81.333 10.806 1.00 33.29 C +ATOM 1279 CG2 VAL A 170 -27.980 81.434 10.183 1.00 33.12 C +ATOM 1280 N VAL A 171 -25.383 81.002 13.976 1.00 31.86 N +ATOM 1281 CA VAL A 171 -24.450 81.459 14.976 1.00 29.24 C +ATOM 1282 C VAL A 171 -23.104 81.370 14.289 1.00 30.29 C +ATOM 1283 O VAL A 171 -22.694 80.307 13.829 1.00 29.86 O +ATOM 1284 CB VAL A 171 -24.431 80.546 16.216 1.00 28.42 C +ATOM 1285 CG1 VAL A 171 -23.277 80.924 17.126 1.00 25.58 C +ATOM 1286 CG2 VAL A 171 -25.735 80.665 16.983 1.00 31.36 C +ATOM 1287 N ILE A 172 -22.451 82.512 14.156 1.00 30.03 N +ATOM 1288 CA ILE A 172 -21.144 82.565 13.535 1.00 29.18 C +ATOM 1289 C ILE A 172 -20.200 83.050 14.609 1.00 30.62 C +ATOM 1290 O ILE A 172 -20.518 83.988 15.334 1.00 32.01 O +ATOM 1291 CB ILE A 172 -21.106 83.578 12.396 1.00 27.99 C +ATOM 1292 CG1 ILE A 172 -22.035 83.156 11.269 1.00 25.70 C +ATOM 1293 CG2 ILE A 172 -19.703 83.707 11.868 1.00 31.04 C +ATOM 1294 CD1 ILE A 172 -22.230 84.247 10.258 1.00 24.68 C +ATOM 1295 N THR A 173 -19.050 82.401 14.726 1.00 32.08 N +ATOM 1296 CA THR A 173 -18.065 82.797 15.722 1.00 31.95 C +ATOM 1297 C THR A 173 -16.712 82.992 15.067 1.00 32.50 C +ATOM 1298 O THR A 173 -16.398 82.345 14.068 1.00 35.53 O +ATOM 1299 CB THR A 173 -17.886 81.722 16.810 1.00 31.22 C +ATOM 1300 OG1 THR A 173 -17.222 80.577 16.259 1.00 35.86 O +ATOM 1301 CG2 THR A 173 -19.220 81.290 17.352 1.00 33.95 C +ATOM 1302 N TYR A 174 -15.929 83.918 15.601 1.00 32.27 N +ATOM 1303 CA TYR A 174 -14.590 84.130 15.088 1.00 31.55 C +ATOM 1304 C TYR A 174 -13.645 84.196 16.251 1.00 31.66 C +ATOM 1305 O TYR A 174 -13.696 85.126 17.059 1.00 33.16 O +ATOM 1306 CB TYR A 174 -14.447 85.399 14.269 1.00 30.45 C +ATOM 1307 CG TYR A 174 -13.037 85.521 13.741 1.00 31.52 C +ATOM 1308 CD1 TYR A 174 -12.546 84.610 12.799 1.00 30.75 C +ATOM 1309 CD2 TYR A 174 -12.165 86.500 14.230 1.00 32.81 C +ATOM 1310 CE1 TYR A 174 -11.221 84.664 12.356 1.00 30.92 C +ATOM 1311 CE2 TYR A 174 -10.833 86.565 13.796 1.00 32.34 C +ATOM 1312 CZ TYR A 174 -10.370 85.642 12.857 1.00 32.84 C +ATOM 1313 OH TYR A 174 -9.066 85.704 12.415 1.00 32.67 O +ATOM 1314 N ARG A 175 -12.775 83.201 16.322 1.00 31.94 N +ATOM 1315 CA ARG A 175 -11.804 83.121 17.390 1.00 35.17 C +ATOM 1316 C ARG A 175 -10.423 83.559 16.895 1.00 36.29 C +ATOM 1317 O ARG A 175 -9.672 82.769 16.303 1.00 36.89 O +ATOM 1318 CB ARG A 175 -11.814 81.700 17.957 1.00 38.04 C +ATOM 1319 CG ARG A 175 -13.129 81.380 18.683 1.00 43.22 C +ATOM 1320 CD ARG A 175 -13.308 79.891 18.997 1.00 48.70 C +ATOM 1321 NE ARG A 175 -14.229 79.648 20.120 1.00 52.10 N +ATOM 1322 CZ ARG A 175 -15.479 79.183 20.017 1.00 56.02 C +ATOM 1323 NH1 ARG A 175 -16.025 78.896 18.827 1.00 55.91 N +ATOM 1324 NH2 ARG A 175 -16.171 78.947 21.128 1.00 57.08 N +ATOM 1325 N ALA A 176 -10.112 84.834 17.133 1.00 35.92 N +ATOM 1326 CA ALA A 176 -8.848 85.442 16.713 1.00 38.45 C +ATOM 1327 C ALA A 176 -7.577 84.630 17.013 1.00 39.84 C +ATOM 1328 O ALA A 176 -6.729 84.451 16.133 1.00 41.60 O +ATOM 1329 CB ALA A 176 -8.726 86.849 17.281 1.00 36.68 C +ATOM 1330 N PRO A 177 -7.427 84.122 18.251 1.00 40.47 N +ATOM 1331 CA PRO A 177 -6.233 83.338 18.577 1.00 39.64 C +ATOM 1332 C PRO A 177 -5.954 82.215 17.583 1.00 39.75 C +ATOM 1333 O PRO A 177 -4.822 82.053 17.123 1.00 40.17 O +ATOM 1334 CB PRO A 177 -6.565 82.785 19.959 1.00 37.63 C +ATOM 1335 CG PRO A 177 -7.327 83.894 20.564 1.00 38.45 C +ATOM 1336 CD PRO A 177 -8.275 84.277 19.447 1.00 40.77 C +ATOM 1337 N THR A 178 -6.994 81.478 17.209 1.00 38.81 N +ATOM 1338 CA THR A 178 -6.813 80.367 16.287 1.00 38.81 C +ATOM 1339 C THR A 178 -7.237 80.661 14.858 1.00 40.12 C +ATOM 1340 O THR A 178 -7.344 79.741 14.038 1.00 40.84 O +ATOM 1341 CB THR A 178 -7.542 79.115 16.784 1.00 37.89 C +ATOM 1342 OG1 THR A 178 -8.959 79.311 16.696 1.00 40.18 O +ATOM 1343 CG2 THR A 178 -7.175 78.848 18.222 1.00 35.64 C +ATOM 1344 N LYS A 179 -7.518 81.930 14.575 1.00 40.65 N +ATOM 1345 CA LYS A 179 -7.923 82.365 13.236 1.00 42.38 C +ATOM 1346 C LYS A 179 -9.009 81.504 12.583 1.00 41.99 C +ATOM 1347 O LYS A 179 -9.007 81.336 11.364 1.00 44.33 O +ATOM 1348 CB LYS A 179 -6.690 82.416 12.322 1.00 42.65 C +ATOM 1349 CG LYS A 179 -5.579 83.306 12.852 1.00 46.47 C +ATOM 1350 CD LYS A 179 -4.329 83.177 12.009 1.00 52.36 C +ATOM 1351 CE LYS A 179 -3.209 84.069 12.548 1.00 54.87 C +ATOM 1352 NZ LYS A 179 -1.944 83.953 11.743 1.00 58.13 N +ATOM 1353 N SER A 180 -9.934 80.964 13.376 1.00 40.97 N +ATOM 1354 CA SER A 180 -10.982 80.119 12.811 1.00 41.22 C +ATOM 1355 C SER A 180 -12.372 80.737 12.812 1.00 40.27 C +ATOM 1356 O SER A 180 -12.785 81.405 13.767 1.00 41.32 O +ATOM 1357 CB SER A 180 -11.026 78.755 13.502 1.00 42.85 C +ATOM 1358 OG SER A 180 -11.730 78.828 14.729 1.00 46.89 O +ATOM 1359 N LEU A 181 -13.096 80.467 11.732 1.00 38.44 N +ATOM 1360 CA LEU A 181 -14.446 80.965 11.542 1.00 35.78 C +ATOM 1361 C LEU A 181 -15.410 79.783 11.527 1.00 34.08 C +ATOM 1362 O LEU A 181 -15.214 78.820 10.788 1.00 34.24 O +ATOM 1363 CB LEU A 181 -14.528 81.721 10.218 1.00 33.37 C +ATOM 1364 CG LEU A 181 -15.779 82.568 10.017 1.00 32.36 C +ATOM 1365 CD1 LEU A 181 -15.935 83.534 11.185 1.00 33.30 C +ATOM 1366 CD2 LEU A 181 -15.654 83.339 8.732 1.00 30.28 C +ATOM 1367 N THR A 182 -16.445 79.851 12.351 1.00 32.60 N +ATOM 1368 CA THR A 182 -17.404 78.762 12.398 1.00 32.69 C +ATOM 1369 C THR A 182 -18.844 79.218 12.202 1.00 33.17 C +ATOM 1370 O THR A 182 -19.360 80.059 12.949 1.00 32.77 O +ATOM 1371 CB THR A 182 -17.295 77.980 13.715 1.00 31.66 C +ATOM 1372 OG1 THR A 182 -15.931 77.621 13.934 1.00 32.99 O +ATOM 1373 CG2 THR A 182 -18.130 76.709 13.660 1.00 28.24 C +ATOM 1374 N VAL A 183 -19.461 78.677 11.156 1.00 31.98 N +ATOM 1375 CA VAL A 183 -20.839 78.963 10.835 1.00 32.82 C +ATOM 1376 C VAL A 183 -21.650 77.804 11.385 1.00 33.94 C +ATOM 1377 O VAL A 183 -21.398 76.640 11.068 1.00 31.79 O +ATOM 1378 CB VAL A 183 -21.060 79.075 9.335 1.00 32.53 C +ATOM 1379 CG1 VAL A 183 -22.525 79.365 9.046 1.00 33.07 C +ATOM 1380 CG2 VAL A 183 -20.180 80.169 8.773 1.00 32.20 C +ATOM 1381 N CYS A 184 -22.648 78.147 12.184 1.00 36.13 N +ATOM 1382 CA CYS A 184 -23.486 77.167 12.824 1.00 36.81 C +ATOM 1383 C CYS A 184 -24.960 77.406 12.526 1.00 36.71 C +ATOM 1384 O CYS A 184 -25.616 78.197 13.208 1.00 39.98 O +ATOM 1385 CB CYS A 184 -23.246 77.279 14.308 1.00 39.99 C +ATOM 1386 SG CYS A 184 -23.593 75.730 15.150 1.00 51.92 S +ATOM 1387 N LEU A 185 -25.495 76.696 11.538 1.00 35.09 N +ATOM 1388 CA LEU A 185 -26.896 76.864 11.145 1.00 33.70 C +ATOM 1389 C LEU A 185 -27.798 75.717 11.571 1.00 33.67 C +ATOM 1390 O LEU A 185 -27.410 74.559 11.513 1.00 32.77 O +ATOM 1391 CB LEU A 185 -26.992 77.061 9.625 1.00 34.10 C +ATOM 1392 CG LEU A 185 -28.337 77.421 8.979 1.00 32.87 C +ATOM 1393 CD1 LEU A 185 -28.095 78.180 7.707 1.00 32.02 C +ATOM 1394 CD2 LEU A 185 -29.182 76.184 8.718 1.00 33.93 C +ATOM 1395 N SER A 186 -29.025 76.045 11.957 1.00 34.86 N +ATOM 1396 CA SER A 186 -29.989 75.030 12.372 1.00 37.90 C +ATOM 1397 C SER A 186 -31.441 75.485 12.206 1.00 39.48 C +ATOM 1398 O SER A 186 -31.763 76.659 12.387 1.00 39.55 O +ATOM 1399 CB SER A 186 -29.755 74.638 13.832 1.00 36.61 C +ATOM 1400 OG SER A 186 -29.968 75.739 14.695 1.00 36.10 O +ATOM 1401 N TYR A 187 -32.301 74.544 11.833 1.00 41.16 N +ATOM 1402 CA TYR A 187 -33.724 74.805 11.665 1.00 41.28 C +ATOM 1403 C TYR A 187 -34.433 74.179 12.857 1.00 42.52 C +ATOM 1404 O TYR A 187 -34.557 72.963 12.951 1.00 42.68 O +ATOM 1405 CB TYR A 187 -34.241 74.167 10.374 1.00 39.26 C +ATOM 1406 CG TYR A 187 -33.837 74.900 9.122 1.00 36.73 C +ATOM 1407 CD1 TYR A 187 -34.463 76.095 8.766 1.00 35.09 C +ATOM 1408 CD2 TYR A 187 -32.836 74.400 8.286 1.00 34.23 C +ATOM 1409 CE1 TYR A 187 -34.111 76.774 7.614 1.00 34.11 C +ATOM 1410 CE2 TYR A 187 -32.473 75.075 7.126 1.00 32.32 C +ATOM 1411 CZ TYR A 187 -33.120 76.265 6.797 1.00 34.28 C +ATOM 1412 OH TYR A 187 -32.796 76.959 5.653 1.00 35.24 O +ATOM 1413 N PRO A 188 -34.907 75.010 13.792 1.00 44.27 N +ATOM 1414 CA PRO A 188 -35.584 74.491 14.983 1.00 45.20 C +ATOM 1415 C PRO A 188 -36.830 73.652 14.691 1.00 46.06 C +ATOM 1416 O PRO A 188 -37.151 72.719 15.438 1.00 47.07 O +ATOM 1417 CB PRO A 188 -35.907 75.770 15.767 1.00 43.89 C +ATOM 1418 CG PRO A 188 -36.022 76.811 14.705 1.00 44.06 C +ATOM 1419 CD PRO A 188 -34.881 76.478 13.790 1.00 43.94 C +ATOM 1420 N SER A 189 -37.489 73.944 13.575 1.00 46.81 N +ATOM 1421 CA SER A 189 -38.699 73.234 13.196 1.00 48.90 C +ATOM 1422 C SER A 189 -38.529 71.724 13.021 1.00 49.74 C +ATOM 1423 O SER A 189 -39.344 70.951 13.520 1.00 51.59 O +ATOM 1424 CB SER A 189 -39.290 73.835 11.924 1.00 49.73 C +ATOM 1425 OG SER A 189 -38.489 73.529 10.796 1.00 53.36 O +ATOM 1426 N ASP A 190 -37.475 71.303 12.323 1.00 50.75 N +ATOM 1427 CA ASP A 190 -37.247 69.874 12.087 1.00 50.65 C +ATOM 1428 C ASP A 190 -35.864 69.331 12.453 1.00 49.72 C +ATOM 1429 O ASP A 190 -35.454 68.286 11.948 1.00 51.53 O +ATOM 1430 CB ASP A 190 -37.582 69.508 10.633 1.00 52.57 C +ATOM 1431 CG ASP A 190 -36.550 70.008 9.637 1.00 54.21 C +ATOM 1432 OD1 ASP A 190 -35.782 70.941 9.954 1.00 57.83 O +ATOM 1433 OD2 ASP A 190 -36.506 69.455 8.523 1.00 54.34 O +ATOM 1434 N GLY A 191 -35.143 70.052 13.304 1.00 48.95 N +ATOM 1435 CA GLY A 191 -33.828 69.610 13.737 1.00 47.20 C +ATOM 1436 C GLY A 191 -32.709 69.598 12.708 1.00 46.72 C +ATOM 1437 O GLY A 191 -31.567 69.267 13.049 1.00 50.12 O +ATOM 1438 N THR A 192 -33.019 69.940 11.460 1.00 43.73 N +ATOM 1439 CA THR A 192 -32.017 69.977 10.394 1.00 41.22 C +ATOM 1440 C THR A 192 -30.946 71.028 10.694 1.00 40.68 C +ATOM 1441 O THR A 192 -31.264 72.193 10.936 1.00 41.38 O +ATOM 1442 CB THR A 192 -32.665 70.326 9.039 1.00 39.82 C +ATOM 1443 OG1 THR A 192 -33.663 69.351 8.726 1.00 41.82 O +ATOM 1444 CG2 THR A 192 -31.628 70.349 7.937 1.00 38.09 C +ATOM 1445 N SER A 193 -29.678 70.628 10.653 1.00 39.12 N +ATOM 1446 CA SER A 193 -28.588 71.564 10.919 1.00 36.99 C +ATOM 1447 C SER A 193 -27.329 71.315 10.086 1.00 35.75 C +ATOM 1448 O SER A 193 -27.046 70.189 9.695 1.00 35.59 O +ATOM 1449 CB SER A 193 -28.256 71.583 12.416 1.00 37.33 C +ATOM 1450 OG SER A 193 -28.014 70.287 12.926 1.00 34.18 O +ATOM 1451 N ASN A 194 -26.598 72.390 9.793 1.00 36.46 N +ATOM 1452 CA ASN A 194 -25.360 72.338 9.000 1.00 37.44 C +ATOM 1453 C ASN A 194 -24.252 73.137 9.690 1.00 36.08 C +ATOM 1454 O ASN A 194 -24.526 74.072 10.446 1.00 35.73 O +ATOM 1455 CB ASN A 194 -25.588 72.924 7.595 1.00 37.54 C +ATOM 1456 CG ASN A 194 -26.666 72.199 6.825 1.00 36.42 C +ATOM 1457 OD1 ASN A 194 -26.688 70.970 6.773 1.00 38.42 O +ATOM 1458 ND2 ASN A 194 -27.571 72.958 6.222 1.00 35.02 N +ATOM 1459 N ILE A 195 -23.002 72.804 9.394 1.00 35.05 N +ATOM 1460 CA ILE A 195 -21.890 73.514 10.015 1.00 36.11 C +ATOM 1461 C ILE A 195 -20.644 73.549 9.143 1.00 36.97 C +ATOM 1462 O ILE A 195 -20.365 72.607 8.388 1.00 37.86 O +ATOM 1463 CB ILE A 195 -21.512 72.902 11.394 1.00 35.32 C +ATOM 1464 CG1 ILE A 195 -20.508 73.811 12.118 1.00 33.60 C +ATOM 1465 CG2 ILE A 195 -20.937 71.494 11.210 1.00 32.44 C +ATOM 1466 CD1 ILE A 195 -20.204 73.400 13.534 1.00 31.81 C +ATOM 1467 N ILE A 196 -19.881 74.629 9.289 1.00 36.34 N +ATOM 1468 CA ILE A 196 -18.660 74.811 8.531 1.00 35.46 C +ATOM 1469 C ILE A 196 -17.644 75.664 9.294 1.00 36.39 C +ATOM 1470 O ILE A 196 -18.005 76.610 9.999 1.00 37.37 O +ATOM 1471 CB ILE A 196 -18.966 75.421 7.147 1.00 35.52 C +ATOM 1472 CG1 ILE A 196 -17.691 75.528 6.329 1.00 39.55 C +ATOM 1473 CG2 ILE A 196 -19.623 76.777 7.281 1.00 37.83 C +ATOM 1474 CD1 ILE A 196 -16.976 74.201 6.163 1.00 45.62 C +ATOM 1475 N THR A 197 -16.375 75.278 9.197 1.00 36.63 N +ATOM 1476 CA THR A 197 -15.294 76.003 9.857 1.00 35.41 C +ATOM 1477 C THR A 197 -14.187 76.223 8.860 1.00 35.50 C +ATOM 1478 O THR A 197 -13.949 75.363 8.014 1.00 37.43 O +ATOM 1479 CB THR A 197 -14.693 75.199 10.992 1.00 35.08 C +ATOM 1480 OG1 THR A 197 -15.717 74.865 11.931 1.00 37.40 O +ATOM 1481 CG2 THR A 197 -13.599 76.006 11.682 1.00 35.17 C +ATOM 1482 N ALA A 198 -13.490 77.349 8.981 1.00 35.01 N +ATOM 1483 CA ALA A 198 -12.393 77.661 8.074 1.00 37.47 C +ATOM 1484 C ALA A 198 -11.425 78.628 8.734 1.00 39.75 C +ATOM 1485 O ALA A 198 -11.820 79.388 9.623 1.00 40.04 O +ATOM 1486 CB ALA A 198 -12.933 78.255 6.787 1.00 35.46 C +ATOM 1487 N SER A 199 -10.157 78.579 8.321 1.00 40.79 N +ATOM 1488 CA SER A 199 -9.138 79.467 8.874 1.00 42.61 C +ATOM 1489 C SER A 199 -9.004 80.723 8.045 1.00 43.24 C +ATOM 1490 O SER A 199 -8.904 80.658 6.820 1.00 47.17 O +ATOM 1491 CB SER A 199 -7.797 78.760 8.981 1.00 43.20 C +ATOM 1492 OG SER A 199 -7.863 77.776 10.002 1.00 49.18 O +ATOM 1493 N VAL A 200 -9.038 81.870 8.714 1.00 41.44 N +ATOM 1494 CA VAL A 200 -8.935 83.150 8.040 1.00 42.12 C +ATOM 1495 C VAL A 200 -8.245 84.156 8.939 1.00 44.22 C +ATOM 1496 O VAL A 200 -8.537 84.223 10.132 1.00 44.97 O +ATOM 1497 CB VAL A 200 -10.319 83.738 7.744 1.00 42.92 C +ATOM 1498 CG1 VAL A 200 -10.184 84.936 6.839 1.00 43.38 C +ATOM 1499 CG2 VAL A 200 -11.235 82.703 7.137 1.00 42.58 C +ATOM 1500 N ASP A 201 -7.338 84.941 8.371 1.00 45.81 N +ATOM 1501 CA ASP A 201 -6.660 85.969 9.150 1.00 47.12 C +ATOM 1502 C ASP A 201 -7.202 87.328 8.745 1.00 46.97 C +ATOM 1503 O ASP A 201 -6.798 87.895 7.720 1.00 47.79 O +ATOM 1504 CB ASP A 201 -5.146 85.942 8.941 1.00 51.17 C +ATOM 1505 CG ASP A 201 -4.402 86.928 9.866 1.00 54.65 C +ATOM 1506 OD1 ASP A 201 -5.052 87.732 10.582 1.00 55.22 O +ATOM 1507 OD2 ASP A 201 -3.153 86.892 9.883 1.00 57.81 O +ATOM 1508 N LEU A 202 -8.090 87.861 9.574 1.00 45.62 N +ATOM 1509 CA LEU A 202 -8.699 89.155 9.301 1.00 45.55 C +ATOM 1510 C LEU A 202 -7.674 90.244 9.021 1.00 44.80 C +ATOM 1511 O LEU A 202 -7.839 91.040 8.093 1.00 44.67 O +ATOM 1512 CB LEU A 202 -9.558 89.588 10.481 1.00 45.97 C +ATOM 1513 CG LEU A 202 -10.637 88.634 10.972 1.00 46.40 C +ATOM 1514 CD1 LEU A 202 -11.382 89.299 12.123 1.00 45.88 C +ATOM 1515 CD2 LEU A 202 -11.593 88.295 9.835 1.00 46.62 C +ATOM 1516 N LYS A 203 -6.621 90.272 9.832 1.00 45.68 N +ATOM 1517 CA LYS A 203 -5.568 91.273 9.703 1.00 46.78 C +ATOM 1518 C LYS A 203 -5.003 91.299 8.279 1.00 47.20 C +ATOM 1519 O LYS A 203 -4.766 92.373 7.701 1.00 45.32 O +ATOM 1520 CB LYS A 203 -4.450 90.983 10.705 1.00 48.04 C +ATOM 1521 CG LYS A 203 -3.449 92.122 10.835 1.00 52.56 C +ATOM 1522 CD LYS A 203 -2.156 91.689 11.550 1.00 54.66 C +ATOM 1523 CE LYS A 203 -2.392 91.338 13.018 1.00 56.28 C +ATOM 1524 NZ LYS A 203 -1.137 90.978 13.738 1.00 55.72 N +ATOM 1525 N ALA A 204 -4.854 90.107 7.702 1.00 46.53 N +ATOM 1526 CA ALA A 204 -4.315 89.957 6.357 1.00 45.59 C +ATOM 1527 C ALA A 204 -5.307 90.261 5.238 1.00 46.51 C +ATOM 1528 O ALA A 204 -4.922 90.282 4.065 1.00 47.75 O +ATOM 1529 CB ALA A 204 -3.753 88.552 6.181 1.00 43.33 C +ATOM 1530 N ILE A 205 -6.569 90.526 5.578 1.00 46.62 N +ATOM 1531 CA ILE A 205 -7.573 90.783 4.542 1.00 45.48 C +ATOM 1532 C ILE A 205 -8.359 92.100 4.617 1.00 45.23 C +ATOM 1533 O ILE A 205 -8.517 92.801 3.606 1.00 45.00 O +ATOM 1534 CB ILE A 205 -8.538 89.582 4.434 1.00 43.34 C +ATOM 1535 CG1 ILE A 205 -7.753 88.349 3.978 1.00 44.03 C +ATOM 1536 CG2 ILE A 205 -9.658 89.877 3.444 1.00 41.05 C +ATOM 1537 CD1 ILE A 205 -8.221 87.049 4.589 1.00 45.69 C +ATOM 1538 N LEU A 206 -8.862 92.430 5.799 1.00 43.15 N +ATOM 1539 CA LEU A 206 -9.641 93.649 5.963 1.00 41.42 C +ATOM 1540 C LEU A 206 -8.792 94.751 6.578 1.00 40.74 C +ATOM 1541 O LEU A 206 -7.735 94.486 7.154 1.00 40.75 O +ATOM 1542 CB LEU A 206 -10.846 93.372 6.869 1.00 41.52 C +ATOM 1543 CG LEU A 206 -11.715 92.152 6.549 1.00 41.01 C +ATOM 1544 CD1 LEU A 206 -12.622 91.869 7.722 1.00 42.88 C +ATOM 1545 CD2 LEU A 206 -12.522 92.367 5.288 1.00 40.65 C +ATOM 1546 N PRO A 207 -9.198 96.014 6.381 1.00 40.18 N +ATOM 1547 CA PRO A 207 -8.494 97.138 7.003 1.00 40.19 C +ATOM 1548 C PRO A 207 -8.929 97.201 8.476 1.00 41.71 C +ATOM 1549 O PRO A 207 -9.858 96.498 8.884 1.00 41.11 O +ATOM 1550 CB PRO A 207 -9.005 98.337 6.206 1.00 37.93 C +ATOM 1551 CG PRO A 207 -10.404 97.941 5.874 1.00 38.35 C +ATOM 1552 CD PRO A 207 -10.246 96.493 5.460 1.00 39.43 C +ATOM 1553 N GLU A 208 -8.270 98.035 9.272 1.00 42.61 N +ATOM 1554 CA GLU A 208 -8.611 98.148 10.689 1.00 43.00 C +ATOM 1555 C GLU A 208 -10.097 98.394 10.961 1.00 41.62 C +ATOM 1556 O GLU A 208 -10.693 97.753 11.829 1.00 41.12 O +ATOM 1557 CB GLU A 208 -7.808 99.264 11.332 1.00 47.38 C +ATOM 1558 CG GLU A 208 -6.315 99.055 11.326 1.00 53.34 C +ATOM 1559 CD GLU A 208 -5.591 100.257 11.910 1.00 58.78 C +ATOM 1560 OE1 GLU A 208 -5.670 100.473 13.150 1.00 59.07 O +ATOM 1561 OE2 GLU A 208 -4.963 101.000 11.116 1.00 60.98 O +ATOM 1562 N TRP A 209 -10.685 99.331 10.222 1.00 39.61 N +ATOM 1563 CA TRP A 209 -12.089 99.670 10.395 1.00 38.23 C +ATOM 1564 C TRP A 209 -13.009 99.101 9.329 1.00 38.07 C +ATOM 1565 O TRP A 209 -12.939 99.483 8.163 1.00 39.90 O +ATOM 1566 CB TRP A 209 -12.249 101.177 10.457 1.00 37.93 C +ATOM 1567 CG TRP A 209 -11.587 101.752 11.639 1.00 40.88 C +ATOM 1568 CD1 TRP A 209 -10.310 102.209 11.717 1.00 40.88 C +ATOM 1569 CD2 TRP A 209 -12.150 101.906 12.942 1.00 44.26 C +ATOM 1570 NE1 TRP A 209 -10.034 102.641 12.993 1.00 44.29 N +ATOM 1571 CE2 TRP A 209 -11.152 102.467 13.769 1.00 45.88 C +ATOM 1572 CE3 TRP A 209 -13.412 101.628 13.497 1.00 43.40 C +ATOM 1573 CZ2 TRP A 209 -11.367 102.753 15.123 1.00 46.63 C +ATOM 1574 CZ3 TRP A 209 -13.627 101.912 14.839 1.00 43.31 C +ATOM 1575 CH2 TRP A 209 -12.610 102.471 15.638 1.00 45.55 C +ATOM 1576 N VAL A 210 -13.892 98.204 9.748 1.00 36.54 N +ATOM 1577 CA VAL A 210 -14.846 97.590 8.848 1.00 34.27 C +ATOM 1578 C VAL A 210 -16.289 97.978 9.187 1.00 36.04 C +ATOM 1579 O VAL A 210 -16.564 98.711 10.141 1.00 35.69 O +ATOM 1580 CB VAL A 210 -14.731 96.060 8.889 1.00 32.80 C +ATOM 1581 CG1 VAL A 210 -13.390 95.626 8.361 1.00 34.55 C +ATOM 1582 CG2 VAL A 210 -14.926 95.554 10.304 1.00 31.30 C +ATOM 1583 N SER A 211 -17.201 97.504 8.354 1.00 36.17 N +ATOM 1584 CA SER A 211 -18.624 97.727 8.526 1.00 37.01 C +ATOM 1585 C SER A 211 -19.229 96.355 8.340 1.00 36.62 C +ATOM 1586 O SER A 211 -18.826 95.620 7.435 1.00 35.78 O +ATOM 1587 CB SER A 211 -19.164 98.675 7.451 1.00 39.53 C +ATOM 1588 OG SER A 211 -19.393 99.979 7.975 1.00 46.58 O +ATOM 1589 N VAL A 212 -20.142 95.975 9.231 1.00 37.12 N +ATOM 1590 CA VAL A 212 -20.785 94.665 9.125 1.00 36.03 C +ATOM 1591 C VAL A 212 -22.254 94.775 8.758 1.00 36.16 C +ATOM 1592 O VAL A 212 -22.907 95.790 9.025 1.00 35.65 O +ATOM 1593 CB VAL A 212 -20.670 93.833 10.430 1.00 35.31 C +ATOM 1594 CG1 VAL A 212 -19.228 93.488 10.712 1.00 34.66 C +ATOM 1595 CG2 VAL A 212 -21.268 94.587 11.597 1.00 34.51 C +ATOM 1596 N GLY A 213 -22.768 93.716 8.148 1.00 35.97 N +ATOM 1597 CA GLY A 213 -24.161 93.705 7.764 1.00 35.04 C +ATOM 1598 C GLY A 213 -24.514 92.513 6.914 1.00 35.19 C +ATOM 1599 O GLY A 213 -23.770 91.528 6.842 1.00 35.86 O +ATOM 1600 N PHE A 214 -25.672 92.609 6.269 1.00 35.53 N +ATOM 1601 CA PHE A 214 -26.166 91.557 5.397 1.00 35.96 C +ATOM 1602 C PHE A 214 -26.383 92.085 3.986 1.00 36.72 C +ATOM 1603 O PHE A 214 -26.436 93.294 3.754 1.00 36.91 O +ATOM 1604 CB PHE A 214 -27.500 91.026 5.911 1.00 35.67 C +ATOM 1605 CG PHE A 214 -27.474 90.574 7.341 1.00 35.84 C +ATOM 1606 CD1 PHE A 214 -27.120 89.269 7.671 1.00 33.71 C +ATOM 1607 CD2 PHE A 214 -27.832 91.447 8.356 1.00 34.90 C +ATOM 1608 CE1 PHE A 214 -27.131 88.844 8.978 1.00 31.53 C +ATOM 1609 CE2 PHE A 214 -27.844 91.027 9.665 1.00 35.01 C +ATOM 1610 CZ PHE A 214 -27.492 89.721 9.978 1.00 34.38 C +ATOM 1611 N SER A 215 -26.502 91.157 3.046 1.00 38.64 N +ATOM 1612 CA SER A 215 -26.753 91.480 1.649 1.00 39.81 C +ATOM 1613 C SER A 215 -27.342 90.264 0.935 1.00 41.24 C +ATOM 1614 O SER A 215 -27.290 89.134 1.431 1.00 41.47 O +ATOM 1615 CB SER A 215 -25.478 91.951 0.946 1.00 37.73 C +ATOM 1616 OG SER A 215 -24.551 90.895 0.777 1.00 37.40 O +ATOM 1617 N GLY A 216 -27.937 90.512 -0.221 1.00 44.07 N +ATOM 1618 CA GLY A 216 -28.528 89.435 -0.983 1.00 46.52 C +ATOM 1619 C GLY A 216 -29.023 89.943 -2.315 1.00 47.59 C +ATOM 1620 O GLY A 216 -28.912 91.135 -2.619 1.00 46.60 O +ATOM 1621 N GLY A 217 -29.583 89.036 -3.107 1.00 48.63 N +ATOM 1622 CA GLY A 217 -30.094 89.411 -4.408 1.00 48.92 C +ATOM 1623 C GLY A 217 -31.053 88.406 -5.005 1.00 50.41 C +ATOM 1624 O GLY A 217 -31.265 87.317 -4.461 1.00 49.44 O +ATOM 1625 N VAL A 218 -31.660 88.814 -6.118 1.00 53.22 N +ATOM 1626 CA VAL A 218 -32.616 88.014 -6.890 1.00 54.61 C +ATOM 1627 C VAL A 218 -32.359 88.422 -8.343 1.00 56.44 C +ATOM 1628 O VAL A 218 -32.774 89.501 -8.774 1.00 57.50 O +ATOM 1629 CB VAL A 218 -34.086 88.348 -6.503 1.00 52.61 C +ATOM 1630 CG1 VAL A 218 -35.047 87.604 -7.397 1.00 51.91 C +ATOM 1631 CG2 VAL A 218 -34.355 87.981 -5.058 1.00 51.68 C +ATOM 1632 N GLY A 219 -31.640 87.577 -9.080 1.00 58.64 N +ATOM 1633 CA GLY A 219 -31.297 87.888 -10.463 1.00 61.69 C +ATOM 1634 C GLY A 219 -32.303 87.496 -11.523 1.00 61.94 C +ATOM 1635 O GLY A 219 -32.058 87.684 -12.725 1.00 63.85 O +ATOM 1636 N ASN A 220 -33.446 86.985 -11.075 1.00 61.69 N +ATOM 1637 CA ASN A 220 -34.507 86.539 -11.969 1.00 61.18 C +ATOM 1638 C ASN A 220 -35.843 86.476 -11.233 1.00 56.87 C +ATOM 1639 O ASN A 220 -36.099 85.551 -10.463 1.00 55.21 O +ATOM 1640 CB ASN A 220 -34.145 85.160 -12.555 1.00 65.38 C +ATOM 1641 CG ASN A 220 -35.312 84.490 -13.268 1.00 67.57 C +ATOM 1642 OD1 ASN A 220 -35.543 83.292 -13.099 1.00 69.17 O +ATOM 1643 ND2 ASN A 220 -36.051 85.257 -14.063 1.00 69.66 N +ATOM 1644 N ALA A 221 -36.705 87.443 -11.536 1.00 52.43 N +ATOM 1645 CA ALA A 221 -38.026 87.555 -10.929 1.00 49.72 C +ATOM 1646 C ALA A 221 -38.880 86.302 -11.047 1.00 50.11 C +ATOM 1647 O ALA A 221 -39.843 86.136 -10.302 1.00 48.65 O +ATOM 1648 CB ALA A 221 -38.761 88.729 -11.532 1.00 47.81 C +ATOM 1649 N ALA A 222 -38.522 85.426 -11.981 1.00 53.16 N +ATOM 1650 CA ALA A 222 -39.261 84.194 -12.214 1.00 55.37 C +ATOM 1651 C ALA A 222 -39.082 83.215 -11.062 1.00 57.33 C +ATOM 1652 O ALA A 222 -40.044 82.585 -10.618 1.00 57.56 O +ATOM 1653 CB ALA A 222 -38.821 83.560 -13.525 1.00 55.70 C +ATOM 1654 N GLU A 223 -37.847 83.093 -10.584 1.00 58.14 N +ATOM 1655 CA GLU A 223 -37.537 82.197 -9.478 1.00 60.13 C +ATOM 1656 C GLU A 223 -37.345 82.955 -8.156 1.00 58.28 C +ATOM 1657 O GLU A 223 -36.351 82.777 -7.453 1.00 57.45 O +ATOM 1658 CB GLU A 223 -36.307 81.357 -9.811 1.00 64.81 C +ATOM 1659 CG GLU A 223 -36.531 80.331 -10.914 1.00 73.07 C +ATOM 1660 CD GLU A 223 -35.339 79.397 -11.088 1.00 79.48 C +ATOM 1661 OE1 GLU A 223 -34.319 79.842 -11.672 1.00 81.74 O +ATOM 1662 OE2 GLU A 223 -35.421 78.224 -10.634 1.00 82.20 O +ATOM 1663 N PHE A 224 -38.351 83.754 -7.811 1.00 55.94 N +ATOM 1664 CA PHE A 224 -38.374 84.581 -6.606 1.00 52.72 C +ATOM 1665 C PHE A 224 -38.392 83.864 -5.251 1.00 51.83 C +ATOM 1666 O PHE A 224 -39.034 82.824 -5.083 1.00 53.78 O +ATOM 1667 CB PHE A 224 -39.580 85.526 -6.682 1.00 51.49 C +ATOM 1668 CG PHE A 224 -39.782 86.374 -5.452 1.00 49.48 C +ATOM 1669 CD1 PHE A 224 -40.550 85.905 -4.396 1.00 50.04 C +ATOM 1670 CD2 PHE A 224 -39.205 87.643 -5.354 1.00 48.15 C +ATOM 1671 CE1 PHE A 224 -40.744 86.684 -3.264 1.00 51.35 C +ATOM 1672 CE2 PHE A 224 -39.394 88.432 -4.224 1.00 48.06 C +ATOM 1673 CZ PHE A 224 -40.160 87.952 -3.178 1.00 50.43 C +ATOM 1674 N GLU A 225 -37.731 84.493 -4.279 1.00 49.27 N +ATOM 1675 CA GLU A 225 -37.658 84.030 -2.900 1.00 46.21 C +ATOM 1676 C GLU A 225 -37.297 85.231 -2.034 1.00 45.31 C +ATOM 1677 O GLU A 225 -36.682 86.189 -2.507 1.00 43.90 O +ATOM 1678 CB GLU A 225 -36.602 82.939 -2.725 1.00 46.98 C +ATOM 1679 CG GLU A 225 -35.183 83.452 -2.699 1.00 45.49 C +ATOM 1680 CD GLU A 225 -34.139 82.356 -2.648 1.00 46.34 C +ATOM 1681 OE1 GLU A 225 -34.474 81.148 -2.725 1.00 45.10 O +ATOM 1682 OE2 GLU A 225 -32.955 82.721 -2.535 1.00 48.25 O +ATOM 1683 N THR A 226 -37.710 85.198 -0.773 1.00 45.56 N +ATOM 1684 CA THR A 226 -37.397 86.296 0.132 1.00 44.66 C +ATOM 1685 C THR A 226 -36.043 86.080 0.783 1.00 45.76 C +ATOM 1686 O THR A 226 -35.461 84.992 0.695 1.00 45.42 O +ATOM 1687 CB THR A 226 -38.454 86.464 1.233 1.00 42.96 C +ATOM 1688 OG1 THR A 226 -38.679 85.211 1.894 1.00 38.61 O +ATOM 1689 CG2 THR A 226 -39.747 86.994 0.642 1.00 42.39 C +ATOM 1690 N HIS A 227 -35.518 87.150 1.372 1.00 46.10 N +ATOM 1691 CA HIS A 227 -34.233 87.122 2.072 1.00 44.58 C +ATOM 1692 C HIS A 227 -34.453 88.023 3.268 1.00 44.63 C +ATOM 1693 O HIS A 227 -33.982 89.168 3.316 1.00 44.10 O +ATOM 1694 CB HIS A 227 -33.126 87.632 1.156 1.00 42.83 C +ATOM 1695 CG HIS A 227 -32.936 86.788 -0.066 1.00 42.24 C +ATOM 1696 ND1 HIS A 227 -32.232 85.610 -0.055 1.00 43.63 N +ATOM 1697 CD2 HIS A 227 -33.411 86.930 -1.332 1.00 40.49 C +ATOM 1698 CE1 HIS A 227 -32.273 85.053 -1.251 1.00 40.05 C +ATOM 1699 NE2 HIS A 227 -32.984 85.836 -2.042 1.00 41.46 N +ATOM 1700 N ASP A 228 -35.261 87.493 4.190 1.00 43.43 N +ATOM 1701 CA ASP A 228 -35.676 88.190 5.397 1.00 41.03 C +ATOM 1702 C ASP A 228 -34.921 87.778 6.637 1.00 37.86 C +ATOM 1703 O ASP A 228 -34.905 86.604 7.009 1.00 36.41 O +ATOM 1704 CB ASP A 228 -37.175 87.955 5.652 1.00 43.32 C +ATOM 1705 CG ASP A 228 -38.069 88.416 4.502 1.00 45.06 C +ATOM 1706 OD1 ASP A 228 -37.590 89.028 3.516 1.00 48.86 O +ATOM 1707 OD2 ASP A 228 -39.281 88.156 4.594 1.00 46.46 O +ATOM 1708 N VAL A 229 -34.286 88.755 7.269 1.00 35.25 N +ATOM 1709 CA VAL A 229 -33.576 88.514 8.513 1.00 33.81 C +ATOM 1710 C VAL A 229 -34.487 89.089 9.615 1.00 32.55 C +ATOM 1711 O VAL A 229 -34.974 90.223 9.523 1.00 26.83 O +ATOM 1712 CB VAL A 229 -32.136 89.096 8.494 1.00 31.52 C +ATOM 1713 CG1 VAL A 229 -32.023 90.153 7.454 1.00 36.06 C +ATOM 1714 CG2 VAL A 229 -31.743 89.640 9.850 1.00 32.52 C +ATOM 1715 N LEU A 230 -34.780 88.235 10.595 1.00 33.21 N +ATOM 1716 CA LEU A 230 -35.675 88.528 11.715 1.00 33.91 C +ATOM 1717 C LEU A 230 -35.091 89.163 12.967 1.00 34.70 C +ATOM 1718 O LEU A 230 -35.766 89.960 13.627 1.00 34.76 O +ATOM 1719 CB LEU A 230 -36.378 87.244 12.138 1.00 34.69 C +ATOM 1720 CG LEU A 230 -37.562 86.724 11.326 1.00 35.03 C +ATOM 1721 CD1 LEU A 230 -37.316 86.810 9.833 1.00 36.53 C +ATOM 1722 CD2 LEU A 230 -37.817 85.298 11.755 1.00 34.90 C +ATOM 1723 N SER A 231 -33.880 88.750 13.333 1.00 35.91 N +ATOM 1724 CA SER A 231 -33.202 89.256 14.526 1.00 35.13 C +ATOM 1725 C SER A 231 -31.685 89.233 14.324 1.00 35.29 C +ATOM 1726 O SER A 231 -31.166 88.463 13.500 1.00 34.85 O +ATOM 1727 CB SER A 231 -33.586 88.410 15.748 1.00 35.51 C +ATOM 1728 OG SER A 231 -33.202 87.050 15.572 1.00 39.14 O +ATOM 1729 N TRP A 232 -30.977 90.050 15.104 1.00 34.12 N +ATOM 1730 CA TRP A 232 -29.530 90.138 14.981 1.00 31.81 C +ATOM 1731 C TRP A 232 -28.792 90.551 16.245 1.00 31.24 C +ATOM 1732 O TRP A 232 -29.024 91.616 16.808 1.00 30.42 O +ATOM 1733 CB TRP A 232 -29.194 91.111 13.868 1.00 31.68 C +ATOM 1734 CG TRP A 232 -27.767 91.182 13.489 1.00 33.32 C +ATOM 1735 CD1 TRP A 232 -26.829 90.191 13.587 1.00 31.66 C +ATOM 1736 CD2 TRP A 232 -27.123 92.288 12.858 1.00 35.82 C +ATOM 1737 NE1 TRP A 232 -25.641 90.615 13.038 1.00 31.56 N +ATOM 1738 CE2 TRP A 232 -25.793 91.896 12.578 1.00 34.27 C +ATOM 1739 CE3 TRP A 232 -27.548 93.578 12.482 1.00 35.72 C +ATOM 1740 CZ2 TRP A 232 -24.884 92.747 11.944 1.00 34.95 C +ATOM 1741 CZ3 TRP A 232 -26.649 94.421 11.854 1.00 34.13 C +ATOM 1742 CH2 TRP A 232 -25.328 94.001 11.588 1.00 36.36 C +ATOM 1743 N TYR A 233 -27.861 89.704 16.644 1.00 30.69 N +ATOM 1744 CA TYR A 233 -27.041 89.946 17.803 1.00 29.97 C +ATOM 1745 C TYR A 233 -25.601 90.026 17.331 1.00 29.08 C +ATOM 1746 O TYR A 233 -25.144 89.182 16.563 1.00 26.87 O +ATOM 1747 CB TYR A 233 -27.179 88.796 18.797 1.00 34.61 C +ATOM 1748 CG TYR A 233 -26.220 88.914 19.958 1.00 40.55 C +ATOM 1749 CD1 TYR A 233 -26.490 89.788 21.006 1.00 42.75 C +ATOM 1750 CD2 TYR A 233 -25.010 88.202 19.980 1.00 40.62 C +ATOM 1751 CE1 TYR A 233 -25.592 89.964 22.041 1.00 45.09 C +ATOM 1752 CE2 TYR A 233 -24.105 88.370 21.012 1.00 42.71 C +ATOM 1753 CZ TYR A 233 -24.406 89.258 22.042 1.00 45.56 C +ATOM 1754 OH TYR A 233 -23.533 89.469 23.085 1.00 49.10 O +ATOM 1755 N PHE A 234 -24.880 91.032 17.800 1.00 28.86 N +ATOM 1756 CA PHE A 234 -23.484 91.173 17.423 1.00 30.71 C +ATOM 1757 C PHE A 234 -22.618 91.688 18.556 1.00 31.98 C +ATOM 1758 O PHE A 234 -22.965 92.645 19.245 1.00 32.40 O +ATOM 1759 CB PHE A 234 -23.322 92.085 16.212 1.00 29.06 C +ATOM 1760 CG PHE A 234 -21.928 92.128 15.686 1.00 28.34 C +ATOM 1761 CD1 PHE A 234 -21.503 91.199 14.749 1.00 31.56 C +ATOM 1762 CD2 PHE A 234 -21.018 93.056 16.166 1.00 29.30 C +ATOM 1763 CE1 PHE A 234 -20.181 91.193 14.297 1.00 33.47 C +ATOM 1764 CE2 PHE A 234 -19.691 93.061 15.721 1.00 30.27 C +ATOM 1765 CZ PHE A 234 -19.272 92.127 14.788 1.00 30.71 C +ATOM 1766 N THR A 235 -21.481 91.036 18.738 1.00 33.60 N +ATOM 1767 CA THR A 235 -20.539 91.430 19.764 1.00 34.90 C +ATOM 1768 C THR A 235 -19.138 91.214 19.227 1.00 35.62 C +ATOM 1769 O THR A 235 -18.847 90.187 18.608 1.00 34.17 O +ATOM 1770 CB THR A 235 -20.725 90.628 21.061 1.00 35.10 C +ATOM 1771 OG1 THR A 235 -19.913 91.202 22.088 1.00 38.53 O +ATOM 1772 CG2 THR A 235 -20.314 89.186 20.869 1.00 33.77 C +ATOM 1773 N SER A 236 -18.299 92.223 19.423 1.00 38.32 N +ATOM 1774 CA SER A 236 -16.913 92.198 18.979 1.00 40.42 C +ATOM 1775 C SER A 236 -16.038 92.630 20.136 1.00 43.36 C +ATOM 1776 O SER A 236 -16.483 93.381 21.011 1.00 42.35 O +ATOM 1777 CB SER A 236 -16.718 93.172 17.827 1.00 40.45 C +ATOM 1778 OG SER A 236 -15.549 93.953 18.010 1.00 43.39 O +ATOM 1779 N ASN A 237 -14.779 92.203 20.110 1.00 46.53 N +ATOM 1780 CA ASN A 237 -13.861 92.564 21.179 1.00 50.47 C +ATOM 1781 C ASN A 237 -12.405 92.369 20.794 1.00 50.79 C +ATOM 1782 O ASN A 237 -12.022 91.303 20.309 1.00 49.78 O +ATOM 1783 CB ASN A 237 -14.193 91.766 22.443 1.00 53.95 C +ATOM 1784 CG ASN A 237 -13.258 92.070 23.593 1.00 56.91 C +ATOM 1785 OD1 ASN A 237 -12.329 91.308 23.854 1.00 59.64 O +ATOM 1786 ND2 ASN A 237 -13.501 93.182 24.293 1.00 57.78 N +ATOM 1787 N LEU A 238 -11.607 93.411 21.037 1.00 52.30 N +ATOM 1788 CA LEU A 238 -10.169 93.426 20.747 1.00 53.95 C +ATOM 1789 C LEU A 238 -9.266 92.727 21.778 1.00 56.41 C +ATOM 1790 O LEU A 238 -9.007 93.274 22.863 1.00 57.54 O +ATOM 1791 CB LEU A 238 -9.700 94.865 20.568 1.00 51.24 C +ATOM 1792 CG LEU A 238 -9.772 95.361 19.128 1.00 51.10 C +ATOM 1793 CD1 LEU A 238 -9.483 96.849 19.079 1.00 51.86 C +ATOM 1794 CD2 LEU A 238 -8.782 94.587 18.275 1.00 48.37 C +ATOM 1795 N GLU A 239 -8.739 91.555 21.410 1.00 55.26 N +TER 1796 GLU A 239 +ATOM 1797 N SER B 3 -29.020 93.796 31.810 1.00 85.41 N +ATOM 1798 CA SER B 3 -28.280 92.536 31.500 1.00 85.75 C +ATOM 1799 C SER B 3 -29.090 91.266 31.832 1.00 85.29 C +ATOM 1800 O SER B 3 -30.218 91.343 32.336 1.00 85.77 O +ATOM 1801 CB SER B 3 -26.933 92.526 32.238 1.00 84.58 C +ATOM 1802 N ASP B 4 -28.499 90.103 31.543 1.00 83.43 N +ATOM 1803 CA ASP B 4 -29.127 88.798 31.776 1.00 79.24 C +ATOM 1804 C ASP B 4 -29.070 88.361 33.236 1.00 74.34 C +ATOM 1805 O ASP B 4 -28.328 88.928 34.033 1.00 74.79 O +ATOM 1806 CB ASP B 4 -28.449 87.730 30.908 1.00 83.08 C +ATOM 1807 CG ASP B 4 -28.438 88.094 29.432 1.00 87.20 C +ATOM 1808 OD1 ASP B 4 -27.478 88.766 28.993 1.00 90.87 O +ATOM 1809 OD2 ASP B 4 -29.386 87.714 28.711 1.00 88.05 O +ATOM 1810 N ASP B 5 -29.828 87.324 33.571 1.00 68.52 N +ATOM 1811 CA ASP B 5 -29.857 86.802 34.932 1.00 63.12 C +ATOM 1812 C ASP B 5 -28.490 86.350 35.429 1.00 58.96 C +ATOM 1813 O ASP B 5 -28.042 86.809 36.470 1.00 58.20 O +ATOM 1814 CB ASP B 5 -30.885 85.677 35.056 1.00 65.01 C +ATOM 1815 CG ASP B 5 -32.307 86.204 35.107 1.00 68.17 C +ATOM 1816 OD1 ASP B 5 -32.808 86.684 34.067 1.00 70.90 O +ATOM 1817 OD2 ASP B 5 -32.920 86.171 36.196 1.00 69.97 O +ATOM 1818 N LEU B 6 -27.829 85.463 34.687 1.00 54.84 N +ATOM 1819 CA LEU B 6 -26.500 84.980 35.067 1.00 49.05 C +ATOM 1820 C LEU B 6 -25.540 84.966 33.896 1.00 46.55 C +ATOM 1821 O LEU B 6 -25.925 84.738 32.757 1.00 47.39 O +ATOM 1822 CB LEU B 6 -26.554 83.572 35.662 1.00 47.93 C +ATOM 1823 CG LEU B 6 -25.195 83.081 36.183 1.00 45.79 C +ATOM 1824 CD1 LEU B 6 -24.763 83.908 37.368 1.00 46.26 C +ATOM 1825 CD2 LEU B 6 -25.251 81.630 36.570 1.00 46.90 C +ATOM 1826 N SER B 7 -24.267 85.142 34.202 1.00 45.54 N +ATOM 1827 CA SER B 7 -23.235 85.157 33.182 1.00 43.21 C +ATOM 1828 C SER B 7 -21.867 85.001 33.850 1.00 41.41 C +ATOM 1829 O SER B 7 -21.534 85.752 34.766 1.00 42.35 O +ATOM 1830 CB SER B 7 -23.316 86.479 32.411 1.00 42.98 C +ATOM 1831 OG SER B 7 -22.296 86.572 31.441 1.00 45.53 O +ATOM 1832 N PHE B 8 -21.115 83.982 33.452 1.00 38.76 N +ATOM 1833 CA PHE B 8 -19.786 83.780 34.010 1.00 37.25 C +ATOM 1834 C PHE B 8 -18.802 83.202 33.020 1.00 39.09 C +ATOM 1835 O PHE B 8 -19.130 82.321 32.215 1.00 38.38 O +ATOM 1836 CB PHE B 8 -19.809 82.951 35.296 1.00 33.40 C +ATOM 1837 CG PHE B 8 -20.267 81.530 35.121 1.00 32.54 C +ATOM 1838 CD1 PHE B 8 -19.438 80.576 34.539 1.00 33.54 C +ATOM 1839 CD2 PHE B 8 -21.520 81.127 35.579 1.00 31.92 C +ATOM 1840 CE1 PHE B 8 -19.848 79.231 34.418 1.00 30.87 C +ATOM 1841 CE2 PHE B 8 -21.936 79.796 35.466 1.00 29.49 C +ATOM 1842 CZ PHE B 8 -21.097 78.847 34.883 1.00 28.52 C +ATOM 1843 N ASN B 9 -17.582 83.717 33.092 1.00 42.03 N +ATOM 1844 CA ASN B 9 -16.507 83.285 32.216 1.00 42.47 C +ATOM 1845 C ASN B 9 -15.287 82.798 32.996 1.00 42.40 C +ATOM 1846 O ASN B 9 -14.892 83.389 34.006 1.00 41.65 O +ATOM 1847 CB ASN B 9 -16.109 84.434 31.293 1.00 42.19 C +ATOM 1848 CG ASN B 9 -15.110 84.013 30.249 1.00 44.90 C +ATOM 1849 OD1 ASN B 9 -15.424 83.211 29.364 1.00 47.47 O +ATOM 1850 ND2 ASN B 9 -13.891 84.542 30.347 1.00 44.28 N +ATOM 1851 N PHE B 10 -14.723 81.689 32.533 1.00 42.42 N +ATOM 1852 CA PHE B 10 -13.530 81.103 33.130 1.00 43.27 C +ATOM 1853 C PHE B 10 -12.514 80.896 31.996 1.00 44.29 C +ATOM 1854 O PHE B 10 -12.648 79.950 31.216 1.00 44.23 O +ATOM 1855 CB PHE B 10 -13.868 79.757 33.776 1.00 42.00 C +ATOM 1856 CG PHE B 10 -14.720 79.862 35.008 1.00 43.08 C +ATOM 1857 CD1 PHE B 10 -14.522 80.888 35.930 1.00 45.74 C +ATOM 1858 CD2 PHE B 10 -15.697 78.902 35.276 1.00 43.58 C +ATOM 1859 CE1 PHE B 10 -15.288 80.956 37.109 1.00 45.53 C +ATOM 1860 CE2 PHE B 10 -16.470 78.960 36.455 1.00 42.54 C +ATOM 1861 CZ PHE B 10 -16.261 79.987 37.368 1.00 42.24 C +ATOM 1862 N ASP B 11 -11.542 81.804 31.870 1.00 46.08 N +ATOM 1863 CA ASP B 11 -10.511 81.710 30.822 1.00 48.67 C +ATOM 1864 C ASP B 11 -9.620 80.505 31.074 1.00 48.62 C +ATOM 1865 O ASP B 11 -9.151 79.849 30.140 1.00 48.42 O +ATOM 1866 CB ASP B 11 -9.646 82.970 30.802 1.00 53.68 C +ATOM 1867 CG ASP B 11 -10.431 84.207 30.419 1.00 61.00 C +ATOM 1868 OD1 ASP B 11 -10.947 84.243 29.272 1.00 60.90 O +ATOM 1869 OD2 ASP B 11 -10.532 85.135 31.267 1.00 64.43 O +ATOM 1870 N LYS B 12 -9.385 80.263 32.360 1.00 49.65 N +ATOM 1871 CA LYS B 12 -8.580 79.163 32.882 1.00 49.83 C +ATOM 1872 C LYS B 12 -9.137 78.843 34.268 1.00 47.87 C +ATOM 1873 O LYS B 12 -9.861 79.648 34.873 1.00 46.59 O +ATOM 1874 CB LYS B 12 -7.093 79.562 32.989 1.00 52.79 C +ATOM 1875 CG LYS B 12 -6.811 81.003 33.520 1.00 61.82 C +ATOM 1876 CD LYS B 12 -6.950 81.182 35.059 1.00 67.25 C +ATOM 1877 CE LYS B 12 -7.019 82.674 35.505 1.00 70.17 C +ATOM 1878 NZ LYS B 12 -8.338 83.370 35.227 1.00 70.78 N +ATOM 1879 N PHE B 13 -8.837 77.651 34.755 1.00 45.83 N +ATOM 1880 CA PHE B 13 -9.293 77.268 36.073 1.00 46.61 C +ATOM 1881 C PHE B 13 -8.092 77.334 37.000 1.00 48.73 C +ATOM 1882 O PHE B 13 -6.952 77.327 36.540 1.00 49.32 O +ATOM 1883 CB PHE B 13 -9.854 75.851 36.051 1.00 45.43 C +ATOM 1884 CG PHE B 13 -11.011 75.671 35.116 1.00 45.76 C +ATOM 1885 CD1 PHE B 13 -12.319 75.902 35.546 1.00 44.96 C +ATOM 1886 CD2 PHE B 13 -10.800 75.248 33.808 1.00 45.87 C +ATOM 1887 CE1 PHE B 13 -13.404 75.711 34.685 1.00 44.01 C +ATOM 1888 CE2 PHE B 13 -11.881 75.051 32.934 1.00 46.75 C +ATOM 1889 CZ PHE B 13 -13.186 75.283 33.376 1.00 45.36 C +ATOM 1890 N VAL B 14 -8.345 77.474 38.294 1.00 50.75 N +ATOM 1891 CA VAL B 14 -7.266 77.513 39.274 1.00 53.34 C +ATOM 1892 C VAL B 14 -7.426 76.276 40.171 1.00 55.53 C +ATOM 1893 O VAL B 14 -8.532 75.738 40.293 1.00 52.47 O +ATOM 1894 CB VAL B 14 -7.305 78.809 40.136 1.00 52.95 C +ATOM 1895 CG1 VAL B 14 -7.348 80.042 39.249 1.00 53.60 C +ATOM 1896 CG2 VAL B 14 -8.490 78.789 41.089 1.00 55.05 C +ATOM 1897 N PRO B 15 -6.311 75.768 40.750 1.00 59.50 N +ATOM 1898 CA PRO B 15 -6.419 74.595 41.632 1.00 61.37 C +ATOM 1899 C PRO B 15 -7.268 74.898 42.866 1.00 62.81 C +ATOM 1900 O PRO B 15 -7.069 75.922 43.537 1.00 61.23 O +ATOM 1901 CB PRO B 15 -4.955 74.284 41.974 1.00 60.48 C +ATOM 1902 CG PRO B 15 -4.270 75.614 41.833 1.00 60.89 C +ATOM 1903 CD PRO B 15 -4.903 76.172 40.587 1.00 59.58 C +ATOM 1904 N ASN B 16 -8.239 74.015 43.120 1.00 65.61 N +ATOM 1905 CA ASN B 16 -9.175 74.141 44.244 1.00 68.83 C +ATOM 1906 C ASN B 16 -9.937 75.462 44.145 1.00 67.52 C +ATOM 1907 O ASN B 16 -9.834 76.331 45.021 1.00 69.79 O +ATOM 1908 CB ASN B 16 -8.441 74.051 45.585 1.00 74.26 C +ATOM 1909 CG ASN B 16 -7.647 72.767 45.728 1.00 80.28 C +ATOM 1910 OD1 ASN B 16 -6.410 72.787 45.776 1.00 83.49 O +ATOM 1911 ND2 ASN B 16 -8.351 71.634 45.781 1.00 82.51 N +ATOM 1912 N GLN B 17 -10.657 75.617 43.037 1.00 62.31 N +ATOM 1913 CA GLN B 17 -11.443 76.806 42.765 1.00 55.13 C +ATOM 1914 C GLN B 17 -12.626 76.765 43.716 1.00 53.23 C +ATOM 1915 O GLN B 17 -13.265 75.725 43.857 1.00 53.64 O +ATOM 1916 CB GLN B 17 -11.907 76.749 41.318 1.00 53.04 C +ATOM 1917 CG GLN B 17 -12.218 78.082 40.698 1.00 51.93 C +ATOM 1918 CD GLN B 17 -12.014 78.059 39.206 1.00 51.70 C +ATOM 1919 OE1 GLN B 17 -11.751 79.090 38.584 1.00 54.81 O +ATOM 1920 NE2 GLN B 17 -12.091 76.869 38.623 1.00 51.66 N +ATOM 1921 N LYS B 18 -12.898 77.879 44.389 1.00 50.66 N +ATOM 1922 CA LYS B 18 -13.992 77.930 45.348 1.00 48.44 C +ATOM 1923 C LYS B 18 -15.404 77.985 44.793 1.00 46.19 C +ATOM 1924 O LYS B 18 -16.354 77.666 45.514 1.00 46.69 O +ATOM 1925 CB LYS B 18 -13.805 79.082 46.320 1.00 50.80 C +ATOM 1926 CG LYS B 18 -13.418 78.653 47.708 1.00 54.00 C +ATOM 1927 CD LYS B 18 -11.995 78.126 47.738 1.00 58.65 C +ATOM 1928 CE LYS B 18 -11.536 77.867 49.180 1.00 61.11 C +ATOM 1929 NZ LYS B 18 -11.598 79.090 50.038 1.00 59.28 N +ATOM 1930 N ASN B 19 -15.564 78.417 43.545 1.00 42.96 N +ATOM 1931 CA ASN B 19 -16.907 78.489 42.970 1.00 40.14 C +ATOM 1932 C ASN B 19 -17.253 77.312 42.089 1.00 37.16 C +ATOM 1933 O ASN B 19 -18.152 77.377 41.256 1.00 37.61 O +ATOM 1934 CB ASN B 19 -17.156 79.816 42.240 1.00 39.34 C +ATOM 1935 CG ASN B 19 -16.123 80.112 41.197 1.00 38.07 C +ATOM 1936 OD1 ASN B 19 -15.336 79.240 40.809 1.00 38.17 O +ATOM 1937 ND2 ASN B 19 -16.101 81.356 40.736 1.00 36.42 N +ATOM 1938 N ILE B 20 -16.532 76.225 42.282 1.00 35.77 N +ATOM 1939 CA ILE B 20 -16.794 75.018 41.526 1.00 33.84 C +ATOM 1940 C ILE B 20 -16.845 73.880 42.514 1.00 33.88 C +ATOM 1941 O ILE B 20 -16.035 73.802 43.435 1.00 34.15 O +ATOM 1942 CB ILE B 20 -15.716 74.756 40.466 1.00 31.66 C +ATOM 1943 CG1 ILE B 20 -15.912 75.717 39.302 1.00 31.21 C +ATOM 1944 CG2 ILE B 20 -15.794 73.327 39.973 1.00 32.07 C +ATOM 1945 CD1 ILE B 20 -15.005 75.453 38.162 1.00 32.42 C +ATOM 1946 N ILE B 21 -17.852 73.039 42.361 1.00 34.86 N +ATOM 1947 CA ILE B 21 -18.022 71.900 43.239 1.00 37.96 C +ATOM 1948 C ILE B 21 -17.424 70.664 42.564 1.00 40.30 C +ATOM 1949 O ILE B 21 -17.832 70.276 41.463 1.00 42.86 O +ATOM 1950 CB ILE B 21 -19.513 71.676 43.566 1.00 38.48 C +ATOM 1951 CG1 ILE B 21 -20.071 72.885 44.319 1.00 37.32 C +ATOM 1952 CG2 ILE B 21 -19.692 70.417 44.400 1.00 37.69 C +ATOM 1953 CD1 ILE B 21 -21.567 72.817 44.537 1.00 38.74 C +ATOM 1954 N PHE B 22 -16.418 70.078 43.205 1.00 40.15 N +ATOM 1955 CA PHE B 22 -15.766 68.896 42.664 1.00 39.80 C +ATOM 1956 C PHE B 22 -16.348 67.638 43.269 1.00 41.63 C +ATOM 1957 O PHE B 22 -16.436 67.517 44.492 1.00 44.77 O +ATOM 1958 CB PHE B 22 -14.268 68.947 42.940 1.00 37.77 C +ATOM 1959 CG PHE B 22 -13.580 70.111 42.303 1.00 38.21 C +ATOM 1960 CD1 PHE B 22 -13.147 70.035 40.984 1.00 39.26 C +ATOM 1961 CD2 PHE B 22 -13.379 71.295 43.012 1.00 36.79 C +ATOM 1962 CE1 PHE B 22 -12.523 71.126 40.370 1.00 38.50 C +ATOM 1963 CE2 PHE B 22 -12.755 72.393 42.412 1.00 37.90 C +ATOM 1964 CZ PHE B 22 -12.325 72.309 41.086 1.00 38.14 C +ATOM 1965 N GLN B 23 -16.760 66.714 42.407 1.00 42.99 N +ATOM 1966 CA GLN B 23 -17.325 65.431 42.824 1.00 44.83 C +ATOM 1967 C GLN B 23 -16.550 64.327 42.104 1.00 47.77 C +ATOM 1968 O GLN B 23 -16.308 64.427 40.898 1.00 49.55 O +ATOM 1969 CB GLN B 23 -18.798 65.332 42.424 1.00 44.46 C +ATOM 1970 CG GLN B 23 -19.691 66.452 42.932 1.00 45.09 C +ATOM 1971 CD GLN B 23 -21.133 66.308 42.462 1.00 44.68 C +ATOM 1972 OE1 GLN B 23 -21.402 65.951 41.308 1.00 43.20 O +ATOM 1973 NE2 GLN B 23 -22.068 66.585 43.359 1.00 42.97 N +ATOM 1974 N GLY B 24 -16.193 63.267 42.829 1.00 49.32 N +ATOM 1975 CA GLY B 24 -15.446 62.169 42.233 1.00 49.90 C +ATOM 1976 C GLY B 24 -13.978 62.525 42.070 1.00 52.18 C +ATOM 1977 O GLY B 24 -13.413 63.244 42.898 1.00 52.88 O +ATOM 1978 N ASP B 25 -13.369 62.061 40.980 1.00 52.37 N +ATOM 1979 CA ASP B 25 -11.959 62.323 40.706 1.00 53.46 C +ATOM 1980 C ASP B 25 -11.689 63.668 40.033 1.00 53.07 C +ATOM 1981 O ASP B 25 -10.540 63.994 39.709 1.00 53.68 O +ATOM 1982 CB ASP B 25 -11.384 61.192 39.855 1.00 58.50 C +ATOM 1983 CG ASP B 25 -11.390 59.852 40.581 1.00 63.71 C +ATOM 1984 OD1 ASP B 25 -10.442 59.611 41.363 1.00 65.26 O +ATOM 1985 OD2 ASP B 25 -12.336 59.047 40.374 1.00 66.47 O +ATOM 1986 N ALA B 26 -12.746 64.445 39.818 1.00 52.16 N +ATOM 1987 CA ALA B 26 -12.621 65.750 39.182 1.00 52.28 C +ATOM 1988 C ALA B 26 -11.672 66.661 39.963 1.00 52.96 C +ATOM 1989 O ALA B 26 -11.736 66.748 41.193 1.00 54.33 O +ATOM 1990 CB ALA B 26 -13.980 66.387 39.050 1.00 51.81 C +ATOM 1991 N SER B 27 -10.784 67.333 39.241 1.00 52.30 N +ATOM 1992 CA SER B 27 -9.808 68.222 39.859 1.00 51.34 C +ATOM 1993 C SER B 27 -9.230 69.148 38.807 1.00 52.19 C +ATOM 1994 O SER B 27 -9.489 68.989 37.607 1.00 52.45 O +ATOM 1995 CB SER B 27 -8.675 67.401 40.463 1.00 51.66 C +ATOM 1996 OG SER B 27 -8.136 66.522 39.485 1.00 54.77 O +ATOM 1997 N VAL B 28 -8.415 70.095 39.254 1.00 51.96 N +ATOM 1998 CA VAL B 28 -7.791 71.048 38.341 1.00 52.56 C +ATOM 1999 C VAL B 28 -6.272 71.080 38.539 1.00 52.39 C +ATOM 2000 O VAL B 28 -5.778 71.396 39.621 1.00 53.20 O +ATOM 2001 CB VAL B 28 -8.448 72.458 38.467 1.00 50.47 C +ATOM 2002 CG1 VAL B 28 -8.764 72.757 39.908 1.00 53.73 C +ATOM 2003 CG2 VAL B 28 -7.548 73.532 37.888 1.00 48.83 C +ATOM 2004 N SER B 29 -5.544 70.700 37.490 1.00 53.09 N +ATOM 2005 CA SER B 29 -4.087 70.660 37.521 1.00 54.70 C +ATOM 2006 C SER B 29 -3.473 72.051 37.674 1.00 56.04 C +ATOM 2007 O SER B 29 -4.135 73.055 37.418 1.00 56.31 O +ATOM 2008 CB SER B 29 -3.550 69.976 36.256 1.00 54.39 C +ATOM 2009 OG SER B 29 -3.700 70.799 35.116 1.00 50.11 O +ATOM 2010 N THR B 30 -2.203 72.098 38.081 1.00 59.29 N +ATOM 2011 CA THR B 30 -1.477 73.364 38.289 1.00 60.73 C +ATOM 2012 C THR B 30 -1.204 74.164 37.013 1.00 60.15 C +ATOM 2013 O THR B 30 -0.681 75.280 37.074 1.00 59.08 O +ATOM 2014 CB THR B 30 -0.142 73.158 39.070 1.00 60.72 C +ATOM 2015 OG1 THR B 30 0.591 72.064 38.496 1.00 58.90 O +ATOM 2016 CG2 THR B 30 -0.424 72.891 40.561 1.00 58.85 C +ATOM 2017 N THR B 31 -1.539 73.579 35.864 1.00 58.68 N +ATOM 2018 CA THR B 31 -1.377 74.254 34.582 1.00 57.49 C +ATOM 2019 C THR B 31 -2.672 75.029 34.281 1.00 54.90 C +ATOM 2020 O THR B 31 -2.771 75.739 33.279 1.00 55.36 O +ATOM 2021 CB THR B 31 -1.085 73.246 33.451 1.00 59.44 C +ATOM 2022 OG1 THR B 31 -2.031 72.170 33.523 1.00 62.18 O +ATOM 2023 CG2 THR B 31 0.338 72.680 33.573 1.00 59.64 C +ATOM 2024 N GLY B 32 -3.665 74.861 35.156 1.00 51.52 N +ATOM 2025 CA GLY B 32 -4.931 75.553 35.016 1.00 47.45 C +ATOM 2026 C GLY B 32 -6.040 74.864 34.242 1.00 46.44 C +ATOM 2027 O GLY B 32 -6.996 75.522 33.833 1.00 47.78 O +ATOM 2028 N VAL B 33 -5.933 73.554 34.042 1.00 44.57 N +ATOM 2029 CA VAL B 33 -6.957 72.814 33.307 1.00 42.40 C +ATOM 2030 C VAL B 33 -7.797 71.898 34.196 1.00 40.15 C +ATOM 2031 O VAL B 33 -7.282 71.229 35.088 1.00 39.15 O +ATOM 2032 CB VAL B 33 -6.348 72.023 32.091 1.00 42.68 C +ATOM 2033 CG1 VAL B 33 -5.015 71.427 32.450 1.00 45.34 C +ATOM 2034 CG2 VAL B 33 -7.283 70.901 31.638 1.00 44.59 C +ATOM 2035 N LEU B 34 -9.104 71.899 33.948 1.00 39.86 N +ATOM 2036 CA LEU B 34 -10.040 71.078 34.699 1.00 38.02 C +ATOM 2037 C LEU B 34 -10.081 69.675 34.132 1.00 38.69 C +ATOM 2038 O LEU B 34 -10.610 69.448 33.044 1.00 40.00 O +ATOM 2039 CB LEU B 34 -11.436 71.689 34.646 1.00 36.47 C +ATOM 2040 CG LEU B 34 -12.550 70.803 35.198 1.00 37.72 C +ATOM 2041 CD1 LEU B 34 -12.364 70.584 36.683 1.00 40.08 C +ATOM 2042 CD2 LEU B 34 -13.886 71.453 34.928 1.00 40.12 C +ATOM 2043 N GLN B 35 -9.499 68.736 34.865 1.00 39.99 N +ATOM 2044 CA GLN B 35 -9.482 67.344 34.439 1.00 42.78 C +ATOM 2045 C GLN B 35 -10.644 66.634 35.131 1.00 44.43 C +ATOM 2046 O GLN B 35 -10.530 66.232 36.302 1.00 44.06 O +ATOM 2047 CB GLN B 35 -8.159 66.694 34.841 1.00 43.91 C +ATOM 2048 CG GLN B 35 -6.939 67.558 34.563 1.00 46.91 C +ATOM 2049 CD GLN B 35 -5.629 66.905 34.988 1.00 48.07 C +ATOM 2050 OE1 GLN B 35 -4.577 67.187 34.414 1.00 50.35 O +ATOM 2051 NE2 GLN B 35 -5.687 66.031 35.995 1.00 46.39 N +ATOM 2052 N VAL B 36 -11.770 66.499 34.428 1.00 46.15 N +ATOM 2053 CA VAL B 36 -12.936 65.845 35.026 1.00 49.66 C +ATOM 2054 C VAL B 36 -12.630 64.375 35.285 1.00 52.04 C +ATOM 2055 O VAL B 36 -13.253 63.730 36.131 1.00 52.06 O +ATOM 2056 CB VAL B 36 -14.209 65.975 34.144 1.00 48.35 C +ATOM 2057 CG1 VAL B 36 -14.400 67.416 33.711 1.00 49.07 C +ATOM 2058 CG2 VAL B 36 -14.132 65.071 32.945 1.00 48.64 C +ATOM 2059 N THR B 37 -11.638 63.872 34.560 1.00 55.29 N +ATOM 2060 CA THR B 37 -11.202 62.493 34.672 1.00 58.22 C +ATOM 2061 C THR B 37 -9.784 62.461 35.241 1.00 62.42 C +ATOM 2062 O THR B 37 -8.938 63.285 34.864 1.00 64.45 O +ATOM 2063 CB THR B 37 -11.298 61.804 33.289 1.00 56.78 C +ATOM 2064 OG1 THR B 37 -12.419 60.911 33.297 1.00 52.98 O +ATOM 2065 CG2 THR B 37 -9.999 61.064 32.901 1.00 55.63 C +ATOM 2066 N LYS B 38 -9.542 61.525 36.158 1.00 65.36 N +ATOM 2067 CA LYS B 38 -8.238 61.383 36.800 1.00 68.65 C +ATOM 2068 C LYS B 38 -7.114 61.088 35.809 1.00 70.27 C +ATOM 2069 O LYS B 38 -7.190 60.142 35.016 1.00 70.58 O +ATOM 2070 CB LYS B 38 -8.282 60.289 37.868 1.00 69.75 C +ATOM 2071 CG LYS B 38 -7.036 60.239 38.735 1.00 72.37 C +ATOM 2072 CD LYS B 38 -7.161 59.204 39.849 1.00 75.38 C +ATOM 2073 CE LYS B 38 -6.051 59.364 40.897 1.00 76.71 C +ATOM 2074 NZ LYS B 38 -6.077 60.708 41.558 1.00 77.24 N +ATOM 2075 N VAL B 39 -6.077 61.916 35.856 1.00 70.76 N +ATOM 2076 CA VAL B 39 -4.934 61.750 34.974 1.00 72.71 C +ATOM 2077 C VAL B 39 -3.740 61.316 35.827 1.00 75.24 C +ATOM 2078 O VAL B 39 -3.077 62.151 36.449 1.00 74.76 O +ATOM 2079 CB VAL B 39 -4.611 63.074 34.246 1.00 72.08 C +ATOM 2080 CG1 VAL B 39 -3.538 62.851 33.206 1.00 72.28 C +ATOM 2081 CG2 VAL B 39 -5.864 63.639 33.594 1.00 71.33 C +ATOM 2082 N SER B 40 -3.483 60.007 35.878 1.00 78.72 N +ATOM 2083 CA SER B 40 -2.373 59.482 36.677 1.00 82.31 C +ATOM 2084 C SER B 40 -1.594 58.306 36.094 1.00 85.21 C +ATOM 2085 O SER B 40 -2.051 57.629 35.166 1.00 86.68 O +ATOM 2086 CB SER B 40 -2.856 59.110 38.077 1.00 81.19 C +ATOM 2087 OG SER B 40 -3.136 60.277 38.823 1.00 82.86 O +ATOM 2088 N LYS B 41 -0.400 58.094 36.648 1.00 86.96 N +ATOM 2089 CA LYS B 41 0.487 57.008 36.240 1.00 86.79 C +ATOM 2090 C LYS B 41 0.762 56.136 37.472 1.00 86.98 C +ATOM 2091 O LYS B 41 1.292 56.612 38.480 1.00 86.28 O +ATOM 2092 CB LYS B 41 1.796 57.564 35.660 1.00 84.92 C +ATOM 2093 N PRO B 42 0.339 54.863 37.427 1.00 86.99 N +ATOM 2094 CA PRO B 42 -0.368 54.266 36.287 1.00 86.70 C +ATOM 2095 C PRO B 42 -1.823 54.733 36.152 1.00 85.92 C +ATOM 2096 O PRO B 42 -2.394 55.322 37.077 1.00 86.26 O +ATOM 2097 CB PRO B 42 -0.269 52.768 36.573 1.00 86.28 C +ATOM 2098 CG PRO B 42 -0.309 52.723 38.060 1.00 87.27 C +ATOM 2099 CD PRO B 42 0.610 53.850 38.464 1.00 86.48 C +ATOM 2100 N THR B 43 -2.395 54.493 34.977 1.00 84.92 N +ATOM 2101 CA THR B 43 -3.774 54.870 34.674 1.00 83.33 C +ATOM 2102 C THR B 43 -4.783 54.046 35.497 1.00 83.40 C +ATOM 2103 O THR B 43 -4.680 52.819 35.569 1.00 83.79 O +ATOM 2104 CB THR B 43 -4.047 54.717 33.153 1.00 82.50 C +ATOM 2105 OG1 THR B 43 -3.958 53.337 32.775 1.00 81.65 O +ATOM 2106 CG2 THR B 43 -3.012 55.507 32.352 1.00 79.60 C +ATOM 2107 N THR B 44 -5.747 54.725 36.120 1.00 82.56 N +ATOM 2108 CA THR B 44 -6.758 54.060 36.950 1.00 80.54 C +ATOM 2109 C THR B 44 -8.217 54.324 36.516 1.00 78.76 C +ATOM 2110 O THR B 44 -8.514 55.356 35.916 1.00 78.60 O +ATOM 2111 CB THR B 44 -6.570 54.459 38.445 1.00 79.93 C +ATOM 2112 OG1 THR B 44 -7.563 53.811 39.248 1.00 81.14 O +ATOM 2113 CG2 THR B 44 -6.676 55.974 38.627 1.00 77.26 C +ATOM 2114 N THR B 45 -9.109 53.373 36.811 1.00 76.64 N +ATOM 2115 CA THR B 45 -10.542 53.477 36.493 1.00 73.58 C +ATOM 2116 C THR B 45 -11.057 54.745 37.218 1.00 70.39 C +ATOM 2117 O THR B 45 -10.712 54.974 38.384 1.00 70.04 O +ATOM 2118 CB THR B 45 -11.307 52.142 36.918 1.00 75.64 C +ATOM 2119 OG1 THR B 45 -12.516 51.995 36.161 1.00 76.66 O +ATOM 2120 CG2 THR B 45 -11.641 52.107 38.423 1.00 76.92 C +ATOM 2121 N SER B 46 -11.847 55.577 36.537 1.00 65.75 N +ATOM 2122 CA SER B 46 -12.294 56.836 37.147 1.00 61.68 C +ATOM 2123 C SER B 46 -13.638 57.452 36.716 1.00 59.13 C +ATOM 2124 O SER B 46 -14.137 57.189 35.625 1.00 59.35 O +ATOM 2125 CB SER B 46 -11.180 57.871 36.941 1.00 60.69 C +ATOM 2126 OG SER B 46 -11.566 59.168 37.341 1.00 59.59 O +ATOM 2127 N ILE B 47 -14.199 58.283 37.597 1.00 55.99 N +ATOM 2128 CA ILE B 47 -15.459 59.010 37.367 1.00 52.22 C +ATOM 2129 C ILE B 47 -15.402 60.363 38.090 1.00 50.43 C +ATOM 2130 O ILE B 47 -15.036 60.433 39.268 1.00 50.90 O +ATOM 2131 CB ILE B 47 -16.698 58.242 37.888 1.00 51.13 C +ATOM 2132 CG1 ILE B 47 -16.900 56.951 37.093 1.00 52.81 C +ATOM 2133 CG2 ILE B 47 -17.943 59.113 37.767 1.00 47.44 C +ATOM 2134 CD1 ILE B 47 -18.020 56.077 37.610 1.00 55.14 C +ATOM 2135 N GLY B 48 -15.781 61.429 37.392 1.00 46.83 N +ATOM 2136 CA GLY B 48 -15.754 62.750 37.995 1.00 43.70 C +ATOM 2137 C GLY B 48 -16.756 63.727 37.409 1.00 41.96 C +ATOM 2138 O GLY B 48 -17.200 63.572 36.272 1.00 39.97 O +ATOM 2139 N ARG B 49 -17.139 64.720 38.212 1.00 40.49 N +ATOM 2140 CA ARG B 49 -18.086 65.755 37.799 1.00 38.12 C +ATOM 2141 C ARG B 49 -17.714 67.090 38.455 1.00 37.70 C +ATOM 2142 O ARG B 49 -17.305 67.127 39.616 1.00 38.63 O +ATOM 2143 CB ARG B 49 -19.516 65.393 38.216 1.00 37.97 C +ATOM 2144 CG ARG B 49 -19.952 63.971 37.915 1.00 38.29 C +ATOM 2145 CD ARG B 49 -21.471 63.846 37.900 1.00 39.23 C +ATOM 2146 NE ARG B 49 -22.104 64.426 39.086 1.00 38.46 N +ATOM 2147 CZ ARG B 49 -23.416 64.413 39.321 1.00 38.74 C +ATOM 2148 NH1 ARG B 49 -24.253 63.849 38.454 1.00 38.38 N +ATOM 2149 NH2 ARG B 49 -23.892 64.964 40.430 1.00 36.36 N +ATOM 2150 N ALA B 50 -17.839 68.182 37.709 1.00 36.30 N +ATOM 2151 CA ALA B 50 -17.545 69.512 38.238 1.00 35.95 C +ATOM 2152 C ALA B 50 -18.749 70.405 37.939 1.00 35.53 C +ATOM 2153 O ALA B 50 -19.222 70.451 36.799 1.00 35.77 O +ATOM 2154 CB ALA B 50 -16.287 70.073 37.599 1.00 31.63 C +ATOM 2155 N LEU B 51 -19.270 71.073 38.967 1.00 34.12 N +ATOM 2156 CA LEU B 51 -20.432 71.941 38.799 1.00 34.02 C +ATOM 2157 C LEU B 51 -20.185 73.336 39.323 1.00 34.50 C +ATOM 2158 O LEU B 51 -19.408 73.530 40.259 1.00 36.34 O +ATOM 2159 CB LEU B 51 -21.635 71.385 39.554 1.00 33.79 C +ATOM 2160 CG LEU B 51 -21.637 69.916 39.959 1.00 36.67 C +ATOM 2161 CD1 LEU B 51 -22.764 69.653 40.918 1.00 37.44 C +ATOM 2162 CD2 LEU B 51 -21.768 69.043 38.742 1.00 39.16 C +ATOM 2163 N TYR B 52 -20.853 74.310 38.719 1.00 32.81 N +ATOM 2164 CA TYR B 52 -20.738 75.683 39.173 1.00 33.52 C +ATOM 2165 C TYR B 52 -21.460 75.694 40.527 1.00 35.11 C +ATOM 2166 O TYR B 52 -22.579 75.167 40.646 1.00 37.22 O +ATOM 2167 CB TYR B 52 -21.412 76.623 38.176 1.00 32.02 C +ATOM 2168 CG TYR B 52 -21.430 78.064 38.616 1.00 32.37 C +ATOM 2169 CD1 TYR B 52 -20.249 78.781 38.768 1.00 32.45 C +ATOM 2170 CD2 TYR B 52 -22.632 78.699 38.932 1.00 33.69 C +ATOM 2171 CE1 TYR B 52 -20.265 80.089 39.231 1.00 33.99 C +ATOM 2172 CE2 TYR B 52 -22.656 80.008 39.396 1.00 33.83 C +ATOM 2173 CZ TYR B 52 -21.470 80.692 39.548 1.00 33.27 C +ATOM 2174 OH TYR B 52 -21.484 81.960 40.061 1.00 36.14 O +ATOM 2175 N ALA B 53 -20.810 76.273 41.536 1.00 34.91 N +ATOM 2176 CA ALA B 53 -21.340 76.324 42.901 1.00 37.61 C +ATOM 2177 C ALA B 53 -22.782 76.801 43.131 1.00 40.67 C +ATOM 2178 O ALA B 53 -23.505 76.204 43.940 1.00 44.37 O +ATOM 2179 CB ALA B 53 -20.385 77.087 43.796 1.00 37.14 C +ATOM 2180 N ALA B 54 -23.194 77.879 42.464 1.00 41.17 N +ATOM 2181 CA ALA B 54 -24.559 78.400 42.619 1.00 40.79 C +ATOM 2182 C ALA B 54 -25.551 77.701 41.685 1.00 41.90 C +ATOM 2183 O ALA B 54 -25.228 77.374 40.541 1.00 44.59 O +ATOM 2184 CB ALA B 54 -24.588 79.911 42.372 1.00 39.21 C +ATOM 2185 N PRO B 55 -26.754 77.394 42.188 1.00 41.26 N +ATOM 2186 CA PRO B 55 -27.774 76.772 41.343 1.00 40.71 C +ATOM 2187 C PRO B 55 -28.304 77.831 40.399 1.00 39.35 C +ATOM 2188 O PRO B 55 -28.124 79.026 40.641 1.00 38.76 O +ATOM 2189 CB PRO B 55 -28.853 76.379 42.350 1.00 39.99 C +ATOM 2190 CG PRO B 55 -28.087 76.176 43.605 1.00 42.16 C +ATOM 2191 CD PRO B 55 -27.160 77.359 43.597 1.00 42.13 C +ATOM 2192 N ILE B 56 -28.937 77.398 39.316 1.00 39.35 N +ATOM 2193 CA ILE B 56 -29.516 78.329 38.347 1.00 39.88 C +ATOM 2194 C ILE B 56 -31.027 78.117 38.275 1.00 39.19 C +ATOM 2195 O ILE B 56 -31.497 76.978 38.324 1.00 38.74 O +ATOM 2196 CB ILE B 56 -28.937 78.124 36.907 1.00 40.53 C +ATOM 2197 CG1 ILE B 56 -27.500 78.631 36.802 1.00 40.37 C +ATOM 2198 CG2 ILE B 56 -29.762 78.869 35.889 1.00 40.95 C +ATOM 2199 CD1 ILE B 56 -26.464 77.626 37.208 1.00 46.12 C +ATOM 2200 N GLN B 57 -31.789 79.209 38.221 1.00 39.53 N +ATOM 2201 CA GLN B 57 -33.238 79.091 38.083 1.00 41.52 C +ATOM 2202 C GLN B 57 -33.456 78.936 36.595 1.00 40.12 C +ATOM 2203 O GLN B 57 -33.327 79.900 35.842 1.00 39.56 O +ATOM 2204 CB GLN B 57 -33.966 80.337 38.575 1.00 45.23 C +ATOM 2205 CG GLN B 57 -35.438 80.353 38.198 1.00 51.83 C +ATOM 2206 CD GLN B 57 -36.312 81.091 39.202 1.00 56.37 C +ATOM 2207 OE1 GLN B 57 -37.404 80.626 39.552 1.00 58.37 O +ATOM 2208 NE2 GLN B 57 -35.842 82.244 39.670 1.00 59.50 N +ATOM 2209 N ILE B 58 -33.754 77.717 36.166 1.00 39.72 N +ATOM 2210 CA ILE B 58 -33.935 77.448 34.752 1.00 38.42 C +ATOM 2211 C ILE B 58 -35.329 77.768 34.205 1.00 39.56 C +ATOM 2212 O ILE B 58 -35.482 77.985 33.010 1.00 38.81 O +ATOM 2213 CB ILE B 58 -33.469 76.017 34.414 1.00 38.67 C +ATOM 2214 CG1 ILE B 58 -32.874 75.987 33.011 1.00 37.74 C +ATOM 2215 CG2 ILE B 58 -34.583 75.016 34.607 1.00 37.22 C +ATOM 2216 CD1 ILE B 58 -31.580 76.762 32.901 1.00 37.63 C +ATOM 2217 N TRP B 59 -36.335 77.779 35.079 1.00 41.20 N +ATOM 2218 CA TRP B 59 -37.711 78.130 34.710 1.00 44.33 C +ATOM 2219 C TRP B 59 -38.453 78.585 35.966 1.00 47.60 C +ATOM 2220 O TRP B 59 -38.038 78.260 37.077 1.00 47.94 O +ATOM 2221 CB TRP B 59 -38.449 76.995 33.978 1.00 46.47 C +ATOM 2222 CG TRP B 59 -38.712 75.728 34.771 1.00 50.36 C +ATOM 2223 CD1 TRP B 59 -37.840 74.706 34.999 1.00 51.22 C +ATOM 2224 CD2 TRP B 59 -39.937 75.367 35.421 1.00 51.61 C +ATOM 2225 NE1 TRP B 59 -38.438 73.728 35.754 1.00 51.17 N +ATOM 2226 CE2 TRP B 59 -39.722 74.105 36.034 1.00 51.82 C +ATOM 2227 CE3 TRP B 59 -41.185 75.972 35.563 1.00 53.05 C +ATOM 2228 CZ2 TRP B 59 -40.714 73.452 36.768 1.00 52.24 C +ATOM 2229 CZ3 TRP B 59 -42.172 75.320 36.295 1.00 54.09 C +ATOM 2230 CH2 TRP B 59 -41.926 74.073 36.891 1.00 53.16 C +ATOM 2231 N ASP B 60 -39.523 79.360 35.794 1.00 51.10 N +ATOM 2232 CA ASP B 60 -40.286 79.896 36.925 1.00 54.96 C +ATOM 2233 C ASP B 60 -41.713 79.358 37.011 1.00 56.52 C +ATOM 2234 O ASP B 60 -42.522 79.639 36.136 1.00 56.55 O +ATOM 2235 CB ASP B 60 -40.324 81.426 36.815 1.00 57.88 C +ATOM 2236 CG ASP B 60 -40.739 82.112 38.113 1.00 62.41 C +ATOM 2237 OD1 ASP B 60 -40.960 81.422 39.138 1.00 66.29 O +ATOM 2238 OD2 ASP B 60 -40.823 83.360 38.110 1.00 62.14 O +ATOM 2239 N SER B 61 -42.031 78.639 38.091 1.00 58.95 N +ATOM 2240 CA SER B 61 -43.372 78.067 38.282 1.00 60.11 C +ATOM 2241 C SER B 61 -44.423 79.164 38.417 1.00 60.91 C +ATOM 2242 O SER B 61 -45.556 79.019 37.961 1.00 61.15 O +ATOM 2243 CB SER B 61 -43.415 77.141 39.508 1.00 59.73 C +ATOM 2244 OG SER B 61 -43.116 77.837 40.707 1.00 58.44 O +ATOM 2245 N ILE B 62 -44.017 80.280 39.005 1.00 62.14 N +ATOM 2246 CA ILE B 62 -44.897 81.424 39.210 1.00 62.25 C +ATOM 2247 C ILE B 62 -45.336 82.068 37.894 1.00 61.17 C +ATOM 2248 O ILE B 62 -46.509 82.380 37.726 1.00 61.99 O +ATOM 2249 CB ILE B 62 -44.203 82.493 40.094 1.00 63.00 C +ATOM 2250 CG1 ILE B 62 -43.821 81.886 41.449 1.00 64.71 C +ATOM 2251 CG2 ILE B 62 -45.106 83.688 40.293 1.00 61.95 C +ATOM 2252 CD1 ILE B 62 -42.957 82.787 42.325 1.00 66.41 C +ATOM 2253 N THR B 63 -44.409 82.210 36.947 1.00 60.49 N +ATOM 2254 CA THR B 63 -44.704 82.852 35.661 1.00 58.91 C +ATOM 2255 C THR B 63 -44.751 81.980 34.409 1.00 58.56 C +ATOM 2256 O THR B 63 -45.161 82.451 33.345 1.00 57.31 O +ATOM 2257 CB THR B 63 -43.709 83.985 35.375 1.00 59.30 C +ATOM 2258 OG1 THR B 63 -42.380 83.451 35.325 1.00 61.52 O +ATOM 2259 CG2 THR B 63 -43.780 85.049 36.458 1.00 59.53 C +ATOM 2260 N GLY B 64 -44.286 80.738 34.514 1.00 59.25 N +ATOM 2261 CA GLY B 64 -44.287 79.842 33.364 1.00 59.43 C +ATOM 2262 C GLY B 64 -43.161 80.070 32.360 1.00 58.79 C +ATOM 2263 O GLY B 64 -43.009 79.280 31.427 1.00 59.46 O +ATOM 2264 N LYS B 65 -42.386 81.143 32.550 1.00 57.59 N +ATOM 2265 CA LYS B 65 -41.261 81.499 31.678 1.00 55.62 C +ATOM 2266 C LYS B 65 -40.122 80.484 31.746 1.00 52.38 C +ATOM 2267 O LYS B 65 -39.775 80.001 32.820 1.00 51.53 O +ATOM 2268 CB LYS B 65 -40.682 82.863 32.074 1.00 59.11 C +ATOM 2269 CG LYS B 65 -41.612 84.055 31.916 1.00 64.39 C +ATOM 2270 CD LYS B 65 -41.139 85.257 32.780 1.00 68.45 C +ATOM 2271 CE LYS B 65 -39.779 85.837 32.347 1.00 68.64 C +ATOM 2272 NZ LYS B 65 -39.358 87.005 33.190 1.00 65.83 N +ATOM 2273 N VAL B 66 -39.527 80.183 30.598 1.00 48.37 N +ATOM 2274 CA VAL B 66 -38.411 79.258 30.546 1.00 45.91 C +ATOM 2275 C VAL B 66 -37.177 80.050 30.132 1.00 43.09 C +ATOM 2276 O VAL B 66 -37.248 80.935 29.284 1.00 45.33 O +ATOM 2277 CB VAL B 66 -38.666 78.114 29.553 1.00 47.73 C +ATOM 2278 CG1 VAL B 66 -37.481 77.161 29.533 1.00 48.06 C +ATOM 2279 CG2 VAL B 66 -39.931 77.365 29.935 1.00 47.52 C +ATOM 2280 N ALA B 67 -36.052 79.754 30.761 1.00 39.80 N +ATOM 2281 CA ALA B 67 -34.810 80.446 30.463 1.00 37.55 C +ATOM 2282 C ALA B 67 -34.139 79.968 29.183 1.00 36.09 C +ATOM 2283 O ALA B 67 -34.290 78.821 28.779 1.00 37.24 O +ATOM 2284 CB ALA B 67 -33.849 80.291 31.624 1.00 36.89 C +ATOM 2285 N SER B 68 -33.452 80.875 28.509 1.00 34.41 N +ATOM 2286 CA SER B 68 -32.706 80.518 27.311 1.00 34.39 C +ATOM 2287 C SER B 68 -31.261 80.641 27.759 1.00 35.54 C +ATOM 2288 O SER B 68 -30.898 81.613 28.424 1.00 38.70 O +ATOM 2289 CB SER B 68 -32.961 81.498 26.165 1.00 29.68 C +ATOM 2290 OG SER B 68 -34.285 81.408 25.704 1.00 30.86 O +ATOM 2291 N PHE B 69 -30.443 79.644 27.475 1.00 34.55 N +ATOM 2292 CA PHE B 69 -29.053 79.743 27.879 1.00 32.86 C +ATOM 2293 C PHE B 69 -28.129 79.478 26.710 1.00 33.30 C +ATOM 2294 O PHE B 69 -28.570 79.129 25.610 1.00 33.50 O +ATOM 2295 CB PHE B 69 -28.736 78.817 29.064 1.00 33.96 C +ATOM 2296 CG PHE B 69 -28.794 77.358 28.736 1.00 35.26 C +ATOM 2297 CD1 PHE B 69 -27.673 76.704 28.227 1.00 35.60 C +ATOM 2298 CD2 PHE B 69 -29.975 76.640 28.904 1.00 33.79 C +ATOM 2299 CE1 PHE B 69 -27.732 75.356 27.891 1.00 35.49 C +ATOM 2300 CE2 PHE B 69 -30.041 75.293 28.571 1.00 33.95 C +ATOM 2301 CZ PHE B 69 -28.917 74.649 28.062 1.00 34.87 C +ATOM 2302 N ALA B 70 -26.845 79.704 26.952 1.00 33.51 N +ATOM 2303 CA ALA B 70 -25.803 79.499 25.953 1.00 32.83 C +ATOM 2304 C ALA B 70 -24.524 79.249 26.719 1.00 32.17 C +ATOM 2305 O ALA B 70 -24.254 79.906 27.730 1.00 33.63 O +ATOM 2306 CB ALA B 70 -25.645 80.728 25.073 1.00 28.01 C +ATOM 2307 N THR B 71 -23.775 78.249 26.280 1.00 30.82 N +ATOM 2308 CA THR B 71 -22.524 77.925 26.924 1.00 28.35 C +ATOM 2309 C THR B 71 -21.495 77.637 25.877 1.00 29.13 C +ATOM 2310 O THR B 71 -21.794 77.114 24.805 1.00 29.97 O +ATOM 2311 CB THR B 71 -22.631 76.721 27.879 1.00 27.14 C +ATOM 2312 OG1 THR B 71 -21.403 76.599 28.609 1.00 27.77 O +ATOM 2313 CG2 THR B 71 -22.883 75.440 27.119 1.00 22.63 C +ATOM 2314 N SER B 72 -20.276 78.031 26.181 1.00 30.52 N +ATOM 2315 CA SER B 72 -19.187 77.816 25.274 1.00 32.12 C +ATOM 2316 C SER B 72 -18.045 77.286 26.096 1.00 33.67 C +ATOM 2317 O SER B 72 -17.832 77.721 27.228 1.00 33.50 O +ATOM 2318 CB SER B 72 -18.780 79.124 24.624 1.00 32.41 C +ATOM 2319 OG SER B 72 -17.737 78.889 23.701 1.00 38.61 O +ATOM 2320 N PHE B 73 -17.332 76.318 25.538 1.00 34.63 N +ATOM 2321 CA PHE B 73 -16.190 75.742 26.216 1.00 34.75 C +ATOM 2322 C PHE B 73 -15.288 75.035 25.231 1.00 36.14 C +ATOM 2323 O PHE B 73 -15.685 74.762 24.090 1.00 36.52 O +ATOM 2324 CB PHE B 73 -16.626 74.795 27.347 1.00 36.70 C +ATOM 2325 CG PHE B 73 -17.510 73.649 26.906 1.00 38.36 C +ATOM 2326 CD1 PHE B 73 -16.958 72.446 26.460 1.00 38.58 C +ATOM 2327 CD2 PHE B 73 -18.896 73.757 26.972 1.00 40.05 C +ATOM 2328 CE1 PHE B 73 -17.769 71.372 26.086 1.00 35.61 C +ATOM 2329 CE2 PHE B 73 -19.719 72.678 26.598 1.00 38.81 C +ATOM 2330 CZ PHE B 73 -19.145 71.488 26.155 1.00 36.55 C +ATOM 2331 N SER B 74 -14.060 74.777 25.671 1.00 36.90 N +ATOM 2332 CA SER B 74 -13.059 74.097 24.849 1.00 35.64 C +ATOM 2333 C SER B 74 -12.507 72.918 25.630 1.00 35.60 C +ATOM 2334 O SER B 74 -12.183 73.045 26.813 1.00 36.35 O +ATOM 2335 CB SER B 74 -11.927 75.057 24.498 1.00 34.21 C +ATOM 2336 OG SER B 74 -12.435 76.233 23.892 1.00 36.66 O +ATOM 2337 N PHE B 75 -12.424 71.764 24.985 1.00 34.35 N +ATOM 2338 CA PHE B 75 -11.915 70.596 25.674 1.00 34.52 C +ATOM 2339 C PHE B 75 -10.977 69.801 24.808 1.00 35.56 C +ATOM 2340 O PHE B 75 -10.859 70.045 23.606 1.00 34.78 O +ATOM 2341 CB PHE B 75 -13.056 69.702 26.183 1.00 33.69 C +ATOM 2342 CG PHE B 75 -13.818 69.000 25.101 1.00 32.76 C +ATOM 2343 CD1 PHE B 75 -14.879 69.627 24.465 1.00 34.32 C +ATOM 2344 CD2 PHE B 75 -13.500 67.695 24.745 1.00 32.83 C +ATOM 2345 CE1 PHE B 75 -15.626 68.953 23.495 1.00 36.75 C +ATOM 2346 CE2 PHE B 75 -14.236 67.009 23.778 1.00 34.72 C +ATOM 2347 CZ PHE B 75 -15.300 67.638 23.150 1.00 36.00 C +ATOM 2348 N VAL B 76 -10.300 68.856 25.451 1.00 37.83 N +ATOM 2349 CA VAL B 76 -9.337 67.975 24.807 1.00 38.72 C +ATOM 2350 C VAL B 76 -9.529 66.568 25.339 1.00 41.26 C +ATOM 2351 O VAL B 76 -9.755 66.375 26.545 1.00 42.99 O +ATOM 2352 CB VAL B 76 -7.883 68.352 25.176 1.00 36.14 C +ATOM 2353 CG1 VAL B 76 -6.913 67.454 24.421 1.00 35.36 C +ATOM 2354 CG2 VAL B 76 -7.613 69.819 24.903 1.00 35.92 C +ATOM 2355 N VAL B 77 -9.444 65.592 24.444 1.00 42.63 N +ATOM 2356 CA VAL B 77 -9.543 64.191 24.832 1.00 44.89 C +ATOM 2357 C VAL B 77 -8.350 63.510 24.177 1.00 47.33 C +ATOM 2358 O VAL B 77 -8.313 63.345 22.951 1.00 47.73 O +ATOM 2359 CB VAL B 77 -10.873 63.539 24.383 1.00 44.22 C +ATOM 2360 CG1 VAL B 77 -10.784 62.026 24.492 1.00 44.39 C +ATOM 2361 CG2 VAL B 77 -12.014 64.031 25.259 1.00 42.43 C +ATOM 2362 N LYS B 78 -7.342 63.201 24.995 1.00 50.01 N +ATOM 2363 CA LYS B 78 -6.123 62.560 24.517 1.00 52.37 C +ATOM 2364 C LYS B 78 -5.996 61.108 24.961 1.00 54.71 C +ATOM 2365 O LYS B 78 -6.002 60.818 26.159 1.00 55.44 O +ATOM 2366 CB LYS B 78 -4.897 63.343 24.975 1.00 51.45 C +ATOM 2367 CG LYS B 78 -3.593 62.751 24.475 1.00 53.78 C +ATOM 2368 CD LYS B 78 -2.416 63.639 24.836 1.00 56.50 C +ATOM 2369 CE LYS B 78 -1.104 63.078 24.289 1.00 59.12 C +ATOM 2370 NZ LYS B 78 0.066 63.987 24.535 1.00 59.59 N +ATOM 2371 N ALA B 79 -5.879 60.209 23.984 1.00 56.61 N +ATOM 2372 CA ALA B 79 -5.736 58.776 24.233 1.00 58.23 C +ATOM 2373 C ALA B 79 -4.300 58.359 23.952 1.00 60.74 C +ATOM 2374 O ALA B 79 -3.665 58.872 23.022 1.00 62.04 O +ATOM 2375 CB ALA B 79 -6.693 57.983 23.348 1.00 54.58 C +ATOM 2376 N ASP B 80 -3.772 57.466 24.786 1.00 63.08 N +ATOM 2377 CA ASP B 80 -2.409 56.971 24.606 1.00 66.79 C +ATOM 2378 C ASP B 80 -2.410 56.107 23.355 1.00 68.22 C +ATOM 2379 O ASP B 80 -1.529 56.232 22.497 1.00 68.17 O +ATOM 2380 CB ASP B 80 -1.970 56.152 25.818 1.00 67.49 C +ATOM 2381 CG ASP B 80 -1.973 56.962 27.097 1.00 68.34 C +ATOM 2382 OD1 ASP B 80 -1.559 58.143 27.065 1.00 68.66 O +ATOM 2383 OD2 ASP B 80 -2.394 56.416 28.136 1.00 68.51 O +ATOM 2384 N LYS B 81 -3.418 55.237 23.260 1.00 69.34 N +ATOM 2385 CA LYS B 81 -3.594 54.369 22.099 1.00 70.26 C +ATOM 2386 C LYS B 81 -4.315 55.174 21.024 1.00 69.60 C +ATOM 2387 O LYS B 81 -4.338 56.406 21.055 1.00 69.54 O +ATOM 2388 CB LYS B 81 -4.439 53.133 22.446 1.00 71.61 C +ATOM 2389 CG LYS B 81 -3.654 51.911 22.913 1.00 73.69 C +ATOM 2390 CD LYS B 81 -3.009 52.137 24.272 1.00 78.12 C +ATOM 2391 CE LYS B 81 -2.401 50.850 24.828 1.00 78.93 C +ATOM 2392 NZ LYS B 81 -1.675 51.077 26.114 1.00 78.78 N +ATOM 2393 N SER B 82 -4.909 54.467 20.074 1.00 68.90 N +ATOM 2394 CA SER B 82 -5.642 55.106 18.995 1.00 67.93 C +ATOM 2395 C SER B 82 -7.099 55.286 19.417 1.00 67.00 C +ATOM 2396 O SER B 82 -7.796 56.153 18.905 1.00 66.91 O +ATOM 2397 CB SER B 82 -5.554 54.253 17.721 1.00 67.87 C +ATOM 2398 OG SER B 82 -6.103 52.958 17.928 1.00 67.99 O +ATOM 2399 N ASP B 83 -7.547 54.453 20.349 1.00 66.90 N +ATOM 2400 CA ASP B 83 -8.916 54.510 20.842 1.00 66.29 C +ATOM 2401 C ASP B 83 -8.909 54.832 22.334 1.00 64.78 C +ATOM 2402 O ASP B 83 -7.882 54.679 23.006 1.00 66.05 O +ATOM 2403 CB ASP B 83 -9.626 53.178 20.582 1.00 68.38 C +ATOM 2404 CG ASP B 83 -10.964 53.360 19.886 1.00 71.82 C +ATOM 2405 OD1 ASP B 83 -10.969 53.528 18.648 1.00 72.22 O +ATOM 2406 OD2 ASP B 83 -12.009 53.341 20.574 1.00 74.09 O +ATOM 2407 N GLY B 84 -10.049 55.290 22.844 1.00 62.45 N +ATOM 2408 CA GLY B 84 -10.141 55.635 24.254 1.00 58.53 C +ATOM 2409 C GLY B 84 -11.539 55.542 24.838 1.00 55.94 C +ATOM 2410 O GLY B 84 -12.519 55.350 24.115 1.00 56.62 O +ATOM 2411 N VAL B 85 -11.628 55.671 26.158 1.00 52.67 N +ATOM 2412 CA VAL B 85 -12.904 55.602 26.866 1.00 51.90 C +ATOM 2413 C VAL B 85 -12.919 56.606 28.032 1.00 51.86 C +ATOM 2414 O VAL B 85 -11.860 56.984 28.532 1.00 51.60 O +ATOM 2415 CB VAL B 85 -13.167 54.170 27.413 1.00 51.99 C +ATOM 2416 CG1 VAL B 85 -13.154 53.142 26.282 1.00 48.91 C +ATOM 2417 CG2 VAL B 85 -12.150 53.814 28.498 1.00 51.69 C +ATOM 2418 N ASP B 86 -14.102 57.033 28.487 1.00 51.94 N +ATOM 2419 CA ASP B 86 -15.409 56.619 27.952 1.00 51.94 C +ATOM 2420 C ASP B 86 -16.168 57.763 27.298 1.00 51.28 C +ATOM 2421 O ASP B 86 -17.098 57.532 26.509 1.00 50.73 O +ATOM 2422 CB ASP B 86 -16.299 56.085 29.073 1.00 53.82 C +ATOM 2423 CG ASP B 86 -16.226 54.597 29.213 1.00 57.06 C +ATOM 2424 OD1 ASP B 86 -16.823 53.898 28.368 1.00 58.94 O +ATOM 2425 OD2 ASP B 86 -15.585 54.125 30.172 1.00 58.78 O +ATOM 2426 N GLY B 87 -15.818 58.985 27.694 1.00 49.20 N +ATOM 2427 CA GLY B 87 -16.478 60.153 27.162 1.00 46.76 C +ATOM 2428 C GLY B 87 -16.607 61.299 28.149 1.00 46.98 C +ATOM 2429 O GLY B 87 -16.312 61.180 29.349 1.00 47.60 O +ATOM 2430 N LEU B 88 -17.098 62.415 27.624 1.00 45.57 N +ATOM 2431 CA LEU B 88 -17.289 63.648 28.376 1.00 41.52 C +ATOM 2432 C LEU B 88 -18.749 64.086 28.245 1.00 38.28 C +ATOM 2433 O LEU B 88 -19.422 63.733 27.284 1.00 37.53 O +ATOM 2434 CB LEU B 88 -16.392 64.713 27.764 1.00 42.33 C +ATOM 2435 CG LEU B 88 -16.395 66.061 28.452 1.00 44.14 C +ATOM 2436 CD1 LEU B 88 -15.688 65.898 29.783 1.00 46.10 C +ATOM 2437 CD2 LEU B 88 -15.694 67.095 27.580 1.00 44.24 C +ATOM 2438 N ALA B 89 -19.233 64.878 29.189 1.00 35.53 N +ATOM 2439 CA ALA B 89 -20.611 65.333 29.116 1.00 35.29 C +ATOM 2440 C ALA B 89 -20.873 66.661 29.797 1.00 37.02 C +ATOM 2441 O ALA B 89 -20.330 66.955 30.868 1.00 38.68 O +ATOM 2442 CB ALA B 89 -21.548 64.287 29.690 1.00 31.35 C +ATOM 2443 N PHE B 90 -21.655 67.497 29.130 1.00 37.40 N +ATOM 2444 CA PHE B 90 -22.045 68.759 29.728 1.00 36.79 C +ATOM 2445 C PHE B 90 -23.467 68.478 30.184 1.00 35.94 C +ATOM 2446 O PHE B 90 -24.258 67.909 29.419 1.00 36.02 O +ATOM 2447 CB PHE B 90 -22.039 69.890 28.717 1.00 36.64 C +ATOM 2448 CG PHE B 90 -22.704 71.121 29.224 1.00 36.16 C +ATOM 2449 CD1 PHE B 90 -22.063 71.942 30.144 1.00 35.68 C +ATOM 2450 CD2 PHE B 90 -24.001 71.430 28.827 1.00 35.54 C +ATOM 2451 CE1 PHE B 90 -22.712 73.060 30.670 1.00 37.33 C +ATOM 2452 CE2 PHE B 90 -24.658 72.538 29.343 1.00 34.31 C +ATOM 2453 CZ PHE B 90 -24.016 73.358 30.266 1.00 35.59 C +ATOM 2454 N PHE B 91 -23.825 68.917 31.387 1.00 34.39 N +ATOM 2455 CA PHE B 91 -25.162 68.596 31.861 1.00 34.92 C +ATOM 2456 C PHE B 91 -25.847 69.568 32.800 1.00 35.59 C +ATOM 2457 O PHE B 91 -25.212 70.396 33.471 1.00 34.00 O +ATOM 2458 CB PHE B 91 -25.120 67.234 32.565 1.00 35.19 C +ATOM 2459 CG PHE B 91 -24.398 67.266 33.891 1.00 35.00 C +ATOM 2460 CD1 PHE B 91 -23.008 67.186 33.954 1.00 34.36 C +ATOM 2461 CD2 PHE B 91 -25.109 67.444 35.076 1.00 36.71 C +ATOM 2462 CE1 PHE B 91 -22.347 67.293 35.177 1.00 35.27 C +ATOM 2463 CE2 PHE B 91 -24.456 67.553 36.299 1.00 35.61 C +ATOM 2464 CZ PHE B 91 -23.074 67.477 36.347 1.00 35.50 C +ATOM 2465 N LEU B 92 -27.166 69.390 32.867 1.00 36.16 N +ATOM 2466 CA LEU B 92 -28.042 70.143 33.753 1.00 35.82 C +ATOM 2467 C LEU B 92 -28.726 69.088 34.611 1.00 35.94 C +ATOM 2468 O LEU B 92 -29.324 68.147 34.090 1.00 36.19 O +ATOM 2469 CB LEU B 92 -29.102 70.920 32.982 1.00 34.01 C +ATOM 2470 CG LEU B 92 -28.566 72.115 32.219 1.00 34.81 C +ATOM 2471 CD1 LEU B 92 -28.233 71.692 30.800 1.00 36.43 C +ATOM 2472 CD2 LEU B 92 -29.609 73.208 32.228 1.00 34.49 C +ATOM 2473 N ALA B 93 -28.596 69.226 35.923 1.00 36.19 N +ATOM 2474 CA ALA B 93 -29.191 68.290 36.863 1.00 35.05 C +ATOM 2475 C ALA B 93 -29.814 69.089 37.992 1.00 35.42 C +ATOM 2476 O ALA B 93 -29.587 70.292 38.103 1.00 34.78 O +ATOM 2477 CB ALA B 93 -28.128 67.364 37.400 1.00 35.33 C +ATOM 2478 N PRO B 94 -30.645 68.446 38.824 1.00 36.80 N +ATOM 2479 CA PRO B 94 -31.273 69.161 39.939 1.00 38.28 C +ATOM 2480 C PRO B 94 -30.200 69.809 40.796 1.00 40.16 C +ATOM 2481 O PRO B 94 -29.083 69.299 40.864 1.00 42.62 O +ATOM 2482 CB PRO B 94 -31.994 68.048 40.683 1.00 35.48 C +ATOM 2483 CG PRO B 94 -32.422 67.156 39.566 1.00 36.33 C +ATOM 2484 CD PRO B 94 -31.161 67.070 38.735 1.00 37.39 C +ATOM 2485 N ALA B 95 -30.527 70.953 41.390 1.00 42.29 N +ATOM 2486 CA ALA B 95 -29.601 71.706 42.233 1.00 43.60 C +ATOM 2487 C ALA B 95 -28.856 70.831 43.226 1.00 46.05 C +ATOM 2488 O ALA B 95 -29.458 70.098 44.008 1.00 44.36 O +ATOM 2489 CB ALA B 95 -30.338 72.811 42.959 1.00 43.30 C +ATOM 2490 N ASN B 96 -27.530 70.890 43.145 1.00 51.19 N +ATOM 2491 CA ASN B 96 -26.635 70.121 44.012 1.00 55.64 C +ATOM 2492 C ASN B 96 -26.841 68.607 43.939 1.00 56.36 C +ATOM 2493 O ASN B 96 -26.904 67.924 44.957 1.00 56.60 O +ATOM 2494 CB ASN B 96 -26.724 70.627 45.457 1.00 59.57 C +ATOM 2495 CG ASN B 96 -26.403 72.120 45.573 1.00 64.55 C +ATOM 2496 OD1 ASN B 96 -25.665 72.686 44.753 1.00 67.43 O +ATOM 2497 ND2 ASN B 96 -26.972 72.765 46.583 1.00 64.93 N +ATOM 2498 N SER B 97 -26.940 68.099 42.715 1.00 57.19 N +ATOM 2499 CA SER B 97 -27.116 66.675 42.465 1.00 58.51 C +ATOM 2500 C SER B 97 -25.841 65.930 42.875 1.00 59.02 C +ATOM 2501 O SER B 97 -24.726 66.431 42.701 1.00 58.07 O +ATOM 2502 CB SER B 97 -27.405 66.445 40.968 1.00 58.25 C +ATOM 2503 OG SER B 97 -27.248 65.087 40.577 1.00 60.02 O +ATOM 2504 N GLN B 98 -26.018 64.748 43.453 1.00 59.35 N +ATOM 2505 CA GLN B 98 -24.895 63.921 43.860 1.00 59.66 C +ATOM 2506 C GLN B 98 -24.695 62.841 42.810 1.00 58.11 C +ATOM 2507 O GLN B 98 -25.611 62.539 42.052 1.00 58.84 O +ATOM 2508 CB GLN B 98 -25.192 63.270 45.209 1.00 63.58 C +ATOM 2509 CG GLN B 98 -25.364 64.258 46.343 1.00 68.90 C +ATOM 2510 CD GLN B 98 -24.106 65.077 46.601 1.00 72.55 C +ATOM 2511 OE1 GLN B 98 -23.103 64.951 45.892 1.00 74.16 O +ATOM 2512 NE2 GLN B 98 -24.155 65.922 47.623 1.00 75.13 N +ATOM 2513 N ILE B 99 -23.499 62.269 42.743 1.00 56.81 N +ATOM 2514 CA ILE B 99 -23.254 61.206 41.781 1.00 55.87 C +ATOM 2515 C ILE B 99 -24.121 60.006 42.157 1.00 58.70 C +ATOM 2516 O ILE B 99 -23.963 59.431 43.235 1.00 59.92 O +ATOM 2517 CB ILE B 99 -21.781 60.779 41.764 1.00 53.12 C +ATOM 2518 CG1 ILE B 99 -20.911 61.937 41.279 1.00 52.35 C +ATOM 2519 CG2 ILE B 99 -21.599 59.566 40.870 1.00 51.24 C +ATOM 2520 CD1 ILE B 99 -19.445 61.594 41.142 1.00 49.57 C +ATOM 2521 N PRO B 100 -25.065 59.630 41.280 1.00 60.59 N +ATOM 2522 CA PRO B 100 -25.984 58.505 41.494 1.00 61.07 C +ATOM 2523 C PRO B 100 -25.247 57.276 41.992 1.00 62.10 C +ATOM 2524 O PRO B 100 -24.187 56.922 41.470 1.00 62.00 O +ATOM 2525 CB PRO B 100 -26.556 58.266 40.101 1.00 60.91 C +ATOM 2526 CG PRO B 100 -26.613 59.637 39.537 1.00 62.85 C +ATOM 2527 CD PRO B 100 -25.276 60.222 39.946 1.00 62.51 C +ATOM 2528 N SER B 101 -25.803 56.649 43.023 1.00 63.78 N +ATOM 2529 CA SER B 101 -25.212 55.451 43.609 1.00 64.54 C +ATOM 2530 C SER B 101 -25.110 54.334 42.575 1.00 63.70 C +ATOM 2531 O SER B 101 -26.050 54.106 41.789 1.00 63.69 O +ATOM 2532 CB SER B 101 -26.049 54.976 44.797 1.00 65.53 C +ATOM 2533 OG SER B 101 -25.504 53.791 45.346 1.00 69.28 O +ATOM 2534 N GLY B 102 -23.961 53.658 42.574 1.00 61.30 N +ATOM 2535 CA GLY B 102 -23.735 52.570 41.638 1.00 59.93 C +ATOM 2536 C GLY B 102 -23.748 53.012 40.186 1.00 59.28 C +ATOM 2537 O GLY B 102 -24.442 52.432 39.343 1.00 57.13 O +ATOM 2538 N SER B 103 -23.006 54.074 39.900 1.00 60.29 N +ATOM 2539 CA SER B 103 -22.920 54.589 38.541 1.00 61.21 C +ATOM 2540 C SER B 103 -21.738 53.911 37.853 1.00 61.84 C +ATOM 2541 O SER B 103 -21.109 53.022 38.423 1.00 63.30 O +ATOM 2542 CB SER B 103 -22.733 56.108 38.556 1.00 60.07 C +ATOM 2543 OG SER B 103 -23.135 56.679 37.321 1.00 58.41 O +ATOM 2544 N SER B 104 -21.453 54.306 36.620 1.00 61.32 N +ATOM 2545 CA SER B 104 -20.342 53.719 35.884 1.00 61.95 C +ATOM 2546 C SER B 104 -19.862 54.696 34.827 1.00 61.89 C +ATOM 2547 O SER B 104 -20.603 55.598 34.431 1.00 62.51 O +ATOM 2548 CB SER B 104 -20.767 52.410 35.221 1.00 61.90 C +ATOM 2549 OG SER B 104 -21.774 52.641 34.251 1.00 60.16 O +ATOM 2550 N ALA B 105 -18.629 54.499 34.367 1.00 60.55 N +ATOM 2551 CA ALA B 105 -18.025 55.358 33.358 1.00 58.90 C +ATOM 2552 C ALA B 105 -18.913 55.553 32.125 1.00 57.83 C +ATOM 2553 O ALA B 105 -19.000 56.657 31.589 1.00 58.81 O +ATOM 2554 CB ALA B 105 -16.697 54.804 32.958 1.00 58.70 C +ATOM 2555 N GLY B 106 -19.584 54.490 31.693 1.00 54.81 N +ATOM 2556 CA GLY B 106 -20.454 54.600 30.537 1.00 52.43 C +ATOM 2557 C GLY B 106 -21.693 55.458 30.755 1.00 51.18 C +ATOM 2558 O GLY B 106 -22.389 55.798 29.793 1.00 52.82 O +ATOM 2559 N MET B 107 -21.994 55.779 32.013 1.00 49.80 N +ATOM 2560 CA MET B 107 -23.160 56.600 32.352 1.00 48.30 C +ATOM 2561 C MET B 107 -22.710 57.989 32.832 1.00 46.84 C +ATOM 2562 O MET B 107 -23.486 58.757 33.411 1.00 46.90 O +ATOM 2563 CB MET B 107 -24.037 55.876 33.387 1.00 48.76 C +ATOM 2564 CG MET B 107 -24.469 54.478 32.921 1.00 50.29 C +ATOM 2565 SD MET B 107 -25.566 53.550 34.037 1.00 52.32 S +ATOM 2566 CE MET B 107 -24.454 53.300 35.501 1.00 56.48 C +ATOM 2567 N PHE B 108 -21.438 58.282 32.568 1.00 44.12 N +ATOM 2568 CA PHE B 108 -20.777 59.544 32.892 1.00 43.28 C +ATOM 2569 C PHE B 108 -21.073 60.126 34.259 1.00 43.17 C +ATOM 2570 O PHE B 108 -20.979 61.338 34.454 1.00 43.04 O +ATOM 2571 CB PHE B 108 -21.079 60.581 31.810 1.00 43.02 C +ATOM 2572 CG PHE B 108 -20.924 60.054 30.411 1.00 43.48 C +ATOM 2573 CD1 PHE B 108 -19.658 59.773 29.892 1.00 44.33 C +ATOM 2574 CD2 PHE B 108 -22.045 59.818 29.619 1.00 42.94 C +ATOM 2575 CE1 PHE B 108 -19.509 59.263 28.603 1.00 44.76 C +ATOM 2576 CE2 PHE B 108 -21.912 59.310 28.331 1.00 44.79 C +ATOM 2577 CZ PHE B 108 -20.642 59.030 27.819 1.00 45.92 C +ATOM 2578 N GLY B 109 -21.414 59.252 35.205 1.00 44.49 N +ATOM 2579 CA GLY B 109 -21.720 59.679 36.563 1.00 45.38 C +ATOM 2580 C GLY B 109 -23.031 60.431 36.674 1.00 46.22 C +ATOM 2581 O GLY B 109 -23.246 61.186 37.629 1.00 45.31 O +ATOM 2582 N LEU B 110 -23.915 60.210 35.703 1.00 46.86 N +ATOM 2583 CA LEU B 110 -25.206 60.885 35.678 1.00 48.45 C +ATOM 2584 C LEU B 110 -26.375 59.923 35.862 1.00 50.13 C +ATOM 2585 O LEU B 110 -27.451 60.334 36.301 1.00 51.16 O +ATOM 2586 CB LEU B 110 -25.374 61.662 34.359 1.00 45.65 C +ATOM 2587 CG LEU B 110 -24.238 62.591 33.903 1.00 42.71 C +ATOM 2588 CD1 LEU B 110 -24.548 63.131 32.530 1.00 38.88 C +ATOM 2589 CD2 LEU B 110 -24.028 63.735 34.889 1.00 41.85 C +ATOM 2590 N PHE B 111 -26.164 58.646 35.550 1.00 52.23 N +ATOM 2591 CA PHE B 111 -27.238 57.663 35.673 1.00 55.57 C +ATOM 2592 C PHE B 111 -26.924 56.427 36.519 1.00 58.30 C +ATOM 2593 O PHE B 111 -25.799 55.922 36.521 1.00 57.67 O +ATOM 2594 CB PHE B 111 -27.717 57.230 34.285 1.00 53.91 C +ATOM 2595 CG PHE B 111 -28.194 58.368 33.429 1.00 53.57 C +ATOM 2596 CD1 PHE B 111 -29.468 58.902 33.602 1.00 54.15 C +ATOM 2597 CD2 PHE B 111 -27.362 58.919 32.457 1.00 52.32 C +ATOM 2598 CE1 PHE B 111 -29.905 59.974 32.821 1.00 53.22 C +ATOM 2599 CE2 PHE B 111 -27.788 59.986 31.674 1.00 51.29 C +ATOM 2600 CZ PHE B 111 -29.062 60.513 31.855 1.00 52.68 C +ATOM 2601 N SER B 112 -27.948 55.954 37.230 1.00 62.76 N +ATOM 2602 CA SER B 112 -27.873 54.774 38.099 1.00 64.32 C +ATOM 2603 C SER B 112 -28.099 53.499 37.255 1.00 65.65 C +ATOM 2604 O SER B 112 -27.596 52.434 37.605 1.00 65.20 O +ATOM 2605 CB SER B 112 -28.947 54.889 39.206 1.00 65.54 C +ATOM 2606 OG SER B 112 -28.497 54.428 40.470 1.00 63.70 O +ATOM 2607 N SER B 113 -28.841 53.626 36.147 1.00 66.29 N +ATOM 2608 CA SER B 113 -29.153 52.511 35.233 1.00 68.45 C +ATOM 2609 C SER B 113 -29.427 52.994 33.798 1.00 69.08 C +ATOM 2610 O SER B 113 -29.362 54.186 33.513 1.00 70.67 O +ATOM 2611 CB SER B 113 -30.375 51.727 35.724 1.00 68.87 C +ATOM 2612 OG SER B 113 -31.582 52.385 35.362 1.00 68.41 O +ATOM 2613 N SER B 114 -29.806 52.073 32.913 1.00 70.78 N +ATOM 2614 CA SER B 114 -30.069 52.419 31.511 1.00 73.22 C +ATOM 2615 C SER B 114 -31.532 52.694 31.147 1.00 75.75 C +ATOM 2616 O SER B 114 -31.903 52.652 29.967 1.00 75.07 O +ATOM 2617 CB SER B 114 -29.511 51.335 30.582 1.00 72.47 C +ATOM 2618 OG SER B 114 -30.209 50.112 30.748 1.00 71.98 O +ATOM 2619 N ASP B 115 -32.350 52.993 32.154 1.00 79.01 N +ATOM 2620 CA ASP B 115 -33.767 53.275 31.939 1.00 82.13 C +ATOM 2621 C ASP B 115 -34.024 54.727 31.586 1.00 82.30 C +ATOM 2622 O ASP B 115 -33.128 55.564 31.679 1.00 83.56 O +ATOM 2623 CB ASP B 115 -34.578 52.933 33.190 1.00 86.39 C +ATOM 2624 CG ASP B 115 -34.532 51.460 33.530 1.00 92.12 C +ATOM 2625 OD1 ASP B 115 -34.686 50.624 32.607 1.00 94.21 O +ATOM 2626 OD2 ASP B 115 -34.343 51.139 34.725 1.00 95.43 O +ATOM 2627 N SER B 116 -35.266 55.013 31.205 1.00 82.07 N +ATOM 2628 CA SER B 116 -35.694 56.362 30.851 1.00 82.49 C +ATOM 2629 C SER B 116 -36.673 56.901 31.911 1.00 82.43 C +ATOM 2630 O SER B 116 -37.817 57.243 31.607 1.00 83.46 O +ATOM 2631 CB SER B 116 -36.345 56.357 29.462 1.00 82.74 C +ATOM 2632 OG SER B 116 -36.703 57.668 29.056 1.00 82.92 O +ATOM 2633 N LYS B 117 -36.203 56.983 33.156 1.00 81.95 N +ATOM 2634 CA LYS B 117 -37.014 57.462 34.276 1.00 81.28 C +ATOM 2635 C LYS B 117 -37.058 58.983 34.370 1.00 79.34 C +ATOM 2636 O LYS B 117 -36.026 59.634 34.532 1.00 79.88 O +ATOM 2637 CB LYS B 117 -36.492 56.874 35.593 1.00 83.80 C +ATOM 2638 CG LYS B 117 -36.495 55.350 35.615 1.00 87.97 C +ATOM 2639 CD LYS B 117 -35.908 54.773 36.900 1.00 91.11 C +ATOM 2640 CE LYS B 117 -35.945 53.245 36.856 1.00 92.56 C +ATOM 2641 NZ LYS B 117 -35.436 52.596 38.098 1.00 93.23 N +ATOM 2642 N SER B 118 -38.263 59.540 34.304 1.00 76.64 N +ATOM 2643 CA SER B 118 -38.450 60.988 34.380 1.00 73.72 C +ATOM 2644 C SER B 118 -37.954 61.562 35.700 1.00 70.57 C +ATOM 2645 O SER B 118 -37.825 62.777 35.846 1.00 70.27 O +ATOM 2646 CB SER B 118 -39.926 61.345 34.200 1.00 74.30 C +ATOM 2647 OG SER B 118 -40.701 60.889 35.294 1.00 73.49 O +ATOM 2648 N SER B 119 -37.682 60.675 36.652 1.00 68.30 N +ATOM 2649 CA SER B 119 -37.205 61.054 37.974 1.00 67.42 C +ATOM 2650 C SER B 119 -35.753 61.504 37.967 1.00 66.09 C +ATOM 2651 O SER B 119 -35.340 62.273 38.835 1.00 66.12 O +ATOM 2652 CB SER B 119 -37.375 59.890 38.954 1.00 67.24 C +ATOM 2653 OG SER B 119 -36.655 58.742 38.527 1.00 68.73 O +ATOM 2654 N ASN B 120 -34.986 61.018 36.994 1.00 64.77 N +ATOM 2655 CA ASN B 120 -33.574 61.374 36.870 1.00 63.78 C +ATOM 2656 C ASN B 120 -33.406 62.883 36.749 1.00 62.48 C +ATOM 2657 O ASN B 120 -32.446 63.456 37.274 1.00 64.08 O +ATOM 2658 CB ASN B 120 -32.955 60.693 35.649 1.00 63.95 C +ATOM 2659 CG ASN B 120 -33.047 59.188 35.718 1.00 63.42 C +ATOM 2660 OD1 ASN B 120 -33.434 58.534 34.750 1.00 61.77 O +ATOM 2661 ND2 ASN B 120 -32.700 58.627 36.872 1.00 64.42 N +ATOM 2662 N GLN B 121 -34.364 63.511 36.068 1.00 59.44 N +ATOM 2663 CA GLN B 121 -34.380 64.949 35.843 1.00 55.59 C +ATOM 2664 C GLN B 121 -33.022 65.434 35.388 1.00 55.46 C +ATOM 2665 O GLN B 121 -32.408 66.305 36.016 1.00 56.46 O +ATOM 2666 CB GLN B 121 -34.796 65.674 37.105 1.00 53.46 C +ATOM 2667 CG GLN B 121 -36.152 65.289 37.588 1.00 51.63 C +ATOM 2668 CD GLN B 121 -36.585 66.148 38.733 1.00 52.59 C +ATOM 2669 OE1 GLN B 121 -37.489 66.968 38.594 1.00 53.91 O +ATOM 2670 NE2 GLN B 121 -35.922 65.995 39.872 1.00 51.18 N +ATOM 2671 N ILE B 122 -32.549 64.844 34.298 1.00 52.85 N +ATOM 2672 CA ILE B 122 -31.253 65.190 33.746 1.00 49.51 C +ATOM 2673 C ILE B 122 -31.296 65.365 32.247 1.00 48.37 C +ATOM 2674 O ILE B 122 -31.937 64.601 31.532 1.00 50.82 O +ATOM 2675 CB ILE B 122 -30.192 64.125 34.114 1.00 48.41 C +ATOM 2676 CG1 ILE B 122 -29.728 64.349 35.548 1.00 49.27 C +ATOM 2677 CG2 ILE B 122 -29.008 64.172 33.161 1.00 45.29 C +ATOM 2678 CD1 ILE B 122 -28.717 63.351 36.015 1.00 53.61 C +ATOM 2679 N ILE B 123 -30.670 66.440 31.794 1.00 46.80 N +ATOM 2680 CA ILE B 123 -30.551 66.739 30.379 1.00 44.39 C +ATOM 2681 C ILE B 123 -29.052 66.933 30.216 1.00 41.72 C +ATOM 2682 O ILE B 123 -28.426 67.693 30.974 1.00 41.39 O +ATOM 2683 CB ILE B 123 -31.309 68.022 29.989 1.00 46.37 C +ATOM 2684 CG1 ILE B 123 -32.816 67.777 30.080 1.00 48.54 C +ATOM 2685 CG2 ILE B 123 -30.930 68.459 28.585 1.00 43.61 C +ATOM 2686 CD1 ILE B 123 -33.653 69.001 29.797 1.00 51.82 C +ATOM 2687 N ALA B 124 -28.461 66.204 29.277 1.00 37.62 N +ATOM 2688 CA ALA B 124 -27.028 66.316 29.079 1.00 35.04 C +ATOM 2689 C ALA B 124 -26.611 66.126 27.657 1.00 33.13 C +ATOM 2690 O ALA B 124 -27.316 65.507 26.871 1.00 34.31 O +ATOM 2691 CB ALA B 124 -26.309 65.321 29.943 1.00 35.67 C +ATOM 2692 N VAL B 125 -25.456 66.684 27.335 1.00 31.88 N +ATOM 2693 CA VAL B 125 -24.885 66.570 26.008 1.00 31.26 C +ATOM 2694 C VAL B 125 -23.637 65.714 26.200 1.00 33.00 C +ATOM 2695 O VAL B 125 -22.683 66.115 26.875 1.00 32.86 O +ATOM 2696 CB VAL B 125 -24.509 67.952 25.425 1.00 29.62 C +ATOM 2697 CG1 VAL B 125 -23.987 67.801 24.016 1.00 27.86 C +ATOM 2698 CG2 VAL B 125 -25.707 68.869 25.430 1.00 26.63 C +ATOM 2699 N GLU B 126 -23.676 64.512 25.645 1.00 34.12 N +ATOM 2700 CA GLU B 126 -22.569 63.589 25.775 1.00 35.34 C +ATOM 2701 C GLU B 126 -21.652 63.568 24.578 1.00 37.53 C +ATOM 2702 O GLU B 126 -22.080 63.752 23.438 1.00 38.92 O +ATOM 2703 CB GLU B 126 -23.078 62.167 26.034 1.00 36.66 C +ATOM 2704 CG GLU B 126 -23.931 61.579 24.911 1.00 39.20 C +ATOM 2705 CD GLU B 126 -24.233 60.096 25.104 1.00 43.38 C +ATOM 2706 OE1 GLU B 126 -24.485 59.658 26.247 1.00 43.05 O +ATOM 2707 OE2 GLU B 126 -24.221 59.354 24.102 1.00 47.08 O +ATOM 2708 N PHE B 127 -20.376 63.337 24.871 1.00 40.14 N +ATOM 2709 CA PHE B 127 -19.304 63.223 23.885 1.00 39.55 C +ATOM 2710 C PHE B 127 -18.720 61.844 24.146 1.00 39.27 C +ATOM 2711 O PHE B 127 -17.681 61.703 24.788 1.00 39.07 O +ATOM 2712 CB PHE B 127 -18.268 64.316 24.115 1.00 39.07 C +ATOM 2713 CG PHE B 127 -18.816 65.689 23.921 1.00 43.37 C +ATOM 2714 CD1 PHE B 127 -18.852 66.258 22.649 1.00 45.04 C +ATOM 2715 CD2 PHE B 127 -19.337 66.403 24.996 1.00 43.07 C +ATOM 2716 CE1 PHE B 127 -19.400 67.519 22.454 1.00 44.44 C +ATOM 2717 CE2 PHE B 127 -19.887 67.665 24.811 1.00 42.24 C +ATOM 2718 CZ PHE B 127 -19.919 68.224 23.541 1.00 43.74 C +ATOM 2719 N ASP B 128 -19.483 60.838 23.717 1.00 40.58 N +ATOM 2720 CA ASP B 128 -19.201 59.406 23.870 1.00 41.84 C +ATOM 2721 C ASP B 128 -18.045 58.924 22.997 1.00 44.03 C +ATOM 2722 O ASP B 128 -18.127 59.006 21.771 1.00 46.51 O +ATOM 2723 CB ASP B 128 -20.464 58.645 23.461 1.00 40.86 C +ATOM 2724 CG ASP B 128 -20.846 57.575 24.428 1.00 39.77 C +ATOM 2725 OD1 ASP B 128 -19.945 56.866 24.922 1.00 41.74 O +ATOM 2726 OD2 ASP B 128 -22.062 57.439 24.672 1.00 39.36 O +ATOM 2727 N THR B 129 -16.980 58.411 23.615 1.00 45.87 N +ATOM 2728 CA THR B 129 -15.825 57.895 22.862 1.00 47.33 C +ATOM 2729 C THR B 129 -15.896 56.372 22.753 1.00 50.28 C +ATOM 2730 O THR B 129 -15.270 55.764 21.872 1.00 52.09 O +ATOM 2731 CB THR B 129 -14.484 58.248 23.524 1.00 45.61 C +ATOM 2732 OG1 THR B 129 -14.554 57.948 24.919 1.00 45.94 O +ATOM 2733 CG2 THR B 129 -14.153 59.700 23.337 1.00 44.59 C +ATOM 2734 N TYR B 130 -16.629 55.761 23.681 1.00 51.37 N +ATOM 2735 CA TYR B 130 -16.796 54.321 23.693 1.00 52.92 C +ATOM 2736 C TYR B 130 -18.228 53.939 23.332 1.00 53.99 C +ATOM 2737 O TYR B 130 -19.191 54.373 23.980 1.00 52.77 O +ATOM 2738 CB TYR B 130 -16.434 53.758 25.055 1.00 55.72 C +ATOM 2739 CG TYR B 130 -16.714 52.286 25.152 1.00 58.54 C +ATOM 2740 CD1 TYR B 130 -15.865 51.359 24.555 1.00 59.20 C +ATOM 2741 CD2 TYR B 130 -17.871 51.820 25.781 1.00 59.69 C +ATOM 2742 CE1 TYR B 130 -16.164 50.000 24.576 1.00 61.59 C +ATOM 2743 CE2 TYR B 130 -18.183 50.465 25.808 1.00 60.47 C +ATOM 2744 CZ TYR B 130 -17.328 49.558 25.203 1.00 61.52 C +ATOM 2745 OH TYR B 130 -17.645 48.214 25.203 1.00 63.17 O +ATOM 2746 N PHE B 131 -18.347 53.047 22.353 1.00 55.22 N +ATOM 2747 CA PHE B 131 -19.648 52.611 21.863 1.00 56.89 C +ATOM 2748 C PHE B 131 -19.808 51.095 21.732 1.00 58.64 C +ATOM 2749 O PHE B 131 -20.786 50.630 21.127 1.00 60.68 O +ATOM 2750 CB PHE B 131 -19.892 53.248 20.504 1.00 55.60 C +ATOM 2751 CG PHE B 131 -18.815 52.951 19.505 1.00 55.45 C +ATOM 2752 CD1 PHE B 131 -17.558 53.554 19.614 1.00 55.40 C +ATOM 2753 CD2 PHE B 131 -19.057 52.078 18.447 1.00 54.31 C +ATOM 2754 CE1 PHE B 131 -16.558 53.295 18.683 1.00 54.83 C +ATOM 2755 CE2 PHE B 131 -18.069 51.810 17.510 1.00 53.48 C +ATOM 2756 CZ PHE B 131 -16.815 52.421 17.624 1.00 54.45 C +ATOM 2757 N GLY B 132 -18.850 50.339 22.269 1.00 59.17 N +ATOM 2758 CA GLY B 132 -18.903 48.883 22.204 1.00 60.33 C +ATOM 2759 C GLY B 132 -20.175 48.303 22.798 1.00 62.01 C +ATOM 2760 O GLY B 132 -20.552 48.638 23.924 1.00 61.74 O +ATOM 2761 N LYS B 133 -20.824 47.412 22.048 1.00 63.18 N +ATOM 2762 CA LYS B 133 -22.074 46.796 22.481 1.00 63.97 C +ATOM 2763 C LYS B 133 -22.000 45.782 23.627 1.00 63.67 C +ATOM 2764 O LYS B 133 -23.021 45.447 24.241 1.00 62.92 O +ATOM 2765 CB LYS B 133 -22.826 46.231 21.277 1.00 65.59 C +ATOM 2766 CG LYS B 133 -23.538 47.316 20.474 1.00 71.15 C +ATOM 2767 CD LYS B 133 -24.373 46.723 19.353 1.00 75.82 C +ATOM 2768 CE LYS B 133 -25.383 47.733 18.825 1.00 78.66 C +ATOM 2769 NZ LYS B 133 -26.368 48.140 19.878 1.00 80.65 N +ATOM 2770 N ALA B 134 -20.795 45.314 23.938 1.00 63.37 N +ATOM 2771 CA ALA B 134 -20.618 44.371 25.035 1.00 62.83 C +ATOM 2772 C ALA B 134 -21.044 45.039 26.362 1.00 64.17 C +ATOM 2773 O ALA B 134 -21.798 44.456 27.145 1.00 64.15 O +ATOM 2774 CB ALA B 134 -19.161 43.902 25.101 1.00 57.98 C +ATOM 2775 N TYR B 135 -20.627 46.291 26.571 1.00 65.73 N +ATOM 2776 CA TYR B 135 -20.948 47.022 27.803 1.00 66.33 C +ATOM 2777 C TYR B 135 -21.850 48.250 27.623 1.00 64.96 C +ATOM 2778 O TYR B 135 -22.432 48.730 28.594 1.00 65.31 O +ATOM 2779 CB TYR B 135 -19.661 47.430 28.531 1.00 70.72 C +ATOM 2780 CG TYR B 135 -18.672 46.296 28.714 1.00 77.64 C +ATOM 2781 CD1 TYR B 135 -18.773 45.414 29.796 1.00 79.55 C +ATOM 2782 CD2 TYR B 135 -17.635 46.100 27.797 1.00 80.90 C +ATOM 2783 CE1 TYR B 135 -17.859 44.357 29.958 1.00 83.23 C +ATOM 2784 CE2 TYR B 135 -16.720 45.051 27.944 1.00 85.10 C +ATOM 2785 CZ TYR B 135 -16.833 44.183 29.026 1.00 85.45 C +ATOM 2786 OH TYR B 135 -15.915 43.156 29.163 1.00 86.57 O +ATOM 2787 N ASN B 136 -21.939 48.773 26.400 1.00 62.67 N +ATOM 2788 CA ASN B 136 -22.782 49.937 26.090 1.00 59.74 C +ATOM 2789 C ASN B 136 -23.702 49.562 24.936 1.00 57.53 C +ATOM 2790 O ASN B 136 -23.507 50.010 23.810 1.00 57.26 O +ATOM 2791 CB ASN B 136 -21.929 51.135 25.645 1.00 62.35 C +ATOM 2792 CG ASN B 136 -21.303 51.895 26.800 1.00 62.16 C +ATOM 2793 OD1 ASN B 136 -20.871 53.037 26.627 1.00 64.86 O +ATOM 2794 ND2 ASN B 136 -21.237 51.274 27.971 1.00 64.04 N +ATOM 2795 N PRO B 137 -24.729 48.742 25.202 1.00 56.99 N +ATOM 2796 CA PRO B 137 -25.648 48.289 24.146 1.00 57.10 C +ATOM 2797 C PRO B 137 -26.542 49.361 23.500 1.00 57.68 C +ATOM 2798 O PRO B 137 -26.983 49.199 22.360 1.00 57.24 O +ATOM 2799 CB PRO B 137 -26.470 47.215 24.861 1.00 56.13 C +ATOM 2800 CG PRO B 137 -26.526 47.730 26.265 1.00 56.07 C +ATOM 2801 CD PRO B 137 -25.109 48.187 26.510 1.00 55.90 C +ATOM 2802 N TRP B 138 -26.780 50.457 24.221 1.00 57.08 N +ATOM 2803 CA TRP B 138 -27.622 51.560 23.754 1.00 56.02 C +ATOM 2804 C TRP B 138 -26.979 52.437 22.676 1.00 56.16 C +ATOM 2805 O TRP B 138 -27.679 52.964 21.818 1.00 56.81 O +ATOM 2806 CB TRP B 138 -28.016 52.432 24.941 1.00 55.17 C +ATOM 2807 CG TRP B 138 -26.820 52.862 25.742 1.00 56.79 C +ATOM 2808 CD1 TRP B 138 -25.932 53.851 25.424 1.00 57.17 C +ATOM 2809 CD2 TRP B 138 -26.346 52.283 26.971 1.00 56.75 C +ATOM 2810 NE1 TRP B 138 -24.934 53.918 26.364 1.00 58.68 N +ATOM 2811 CE2 TRP B 138 -25.168 52.968 27.324 1.00 57.61 C +ATOM 2812 CE3 TRP B 138 -26.814 51.257 27.800 1.00 56.63 C +ATOM 2813 CZ2 TRP B 138 -24.438 52.655 28.483 1.00 58.47 C +ATOM 2814 CZ3 TRP B 138 -26.088 50.948 28.952 1.00 56.38 C +ATOM 2815 CH2 TRP B 138 -24.915 51.647 29.280 1.00 57.52 C +ATOM 2816 N ASP B 139 -25.657 52.604 22.747 1.00 56.29 N +ATOM 2817 CA ASP B 139 -24.900 53.429 21.799 1.00 56.54 C +ATOM 2818 C ASP B 139 -24.912 52.906 20.360 1.00 55.75 C +ATOM 2819 O ASP B 139 -25.043 51.707 20.113 1.00 55.38 O +ATOM 2820 CB ASP B 139 -23.432 53.584 22.260 1.00 57.25 C +ATOM 2821 CG ASP B 139 -23.259 54.566 23.413 1.00 59.90 C +ATOM 2822 OD1 ASP B 139 -24.058 55.528 23.532 1.00 63.87 O +ATOM 2823 OD2 ASP B 139 -22.292 54.388 24.188 1.00 60.06 O +ATOM 2824 N PRO B 140 -24.798 53.819 19.389 1.00 56.07 N +ATOM 2825 CA PRO B 140 -24.729 53.483 17.967 1.00 57.15 C +ATOM 2826 C PRO B 140 -23.343 52.945 17.598 1.00 58.48 C +ATOM 2827 O PRO B 140 -22.443 52.873 18.441 1.00 57.39 O +ATOM 2828 CB PRO B 140 -25.001 54.825 17.296 1.00 57.64 C +ATOM 2829 CG PRO B 140 -24.403 55.798 18.253 1.00 56.37 C +ATOM 2830 CD PRO B 140 -24.908 55.276 19.569 1.00 56.48 C +ATOM 2831 N ASP B 141 -23.162 52.619 16.321 1.00 60.50 N +ATOM 2832 CA ASP B 141 -21.901 52.061 15.843 1.00 62.41 C +ATOM 2833 C ASP B 141 -20.747 53.014 15.578 1.00 61.46 C +ATOM 2834 O ASP B 141 -19.968 52.785 14.649 1.00 62.50 O +ATOM 2835 CB ASP B 141 -22.149 51.209 14.602 1.00 66.53 C +ATOM 2836 CG ASP B 141 -22.861 49.923 14.926 1.00 72.11 C +ATOM 2837 OD1 ASP B 141 -22.434 49.230 15.884 1.00 73.90 O +ATOM 2838 OD2 ASP B 141 -23.852 49.613 14.228 1.00 75.59 O +ATOM 2839 N PHE B 142 -20.597 54.046 16.406 1.00 59.65 N +ATOM 2840 CA PHE B 142 -19.502 55.013 16.224 1.00 57.05 C +ATOM 2841 C PHE B 142 -19.378 56.014 17.357 1.00 55.01 C +ATOM 2842 O PHE B 142 -20.280 56.139 18.192 1.00 54.71 O +ATOM 2843 CB PHE B 142 -19.663 55.778 14.901 1.00 56.20 C +ATOM 2844 CG PHE B 142 -21.070 56.253 14.637 1.00 55.20 C +ATOM 2845 CD1 PHE B 142 -21.768 57.002 15.584 1.00 54.70 C +ATOM 2846 CD2 PHE B 142 -21.704 55.929 13.447 1.00 54.45 C +ATOM 2847 CE1 PHE B 142 -23.074 57.413 15.348 1.00 54.13 C +ATOM 2848 CE2 PHE B 142 -23.014 56.338 13.203 1.00 54.88 C +ATOM 2849 CZ PHE B 142 -23.699 57.080 14.154 1.00 53.57 C +ATOM 2850 N LYS B 143 -18.240 56.702 17.400 1.00 52.44 N +ATOM 2851 CA LYS B 143 -18.043 57.726 18.414 1.00 51.53 C +ATOM 2852 C LYS B 143 -19.099 58.780 18.073 1.00 51.16 C +ATOM 2853 O LYS B 143 -19.292 59.132 16.899 1.00 51.28 O +ATOM 2854 CB LYS B 143 -16.620 58.289 18.353 1.00 51.07 C +ATOM 2855 CG LYS B 143 -15.572 57.324 18.895 1.00 49.32 C +ATOM 2856 CD LYS B 143 -14.159 57.862 18.749 1.00 47.48 C +ATOM 2857 CE LYS B 143 -13.125 56.782 19.065 1.00 48.11 C +ATOM 2858 NZ LYS B 143 -12.961 56.518 20.520 1.00 47.70 N +ATOM 2859 N HIS B 144 -19.806 59.258 19.091 1.00 49.62 N +ATOM 2860 CA HIS B 144 -20.883 60.202 18.853 1.00 46.57 C +ATOM 2861 C HIS B 144 -21.049 61.354 19.834 1.00 45.19 C +ATOM 2862 O HIS B 144 -20.404 61.411 20.880 1.00 43.99 O +ATOM 2863 CB HIS B 144 -22.186 59.410 18.824 1.00 44.66 C +ATOM 2864 CG HIS B 144 -22.407 58.578 20.057 1.00 43.94 C +ATOM 2865 ND1 HIS B 144 -21.789 57.372 20.252 1.00 44.47 N +ATOM 2866 CD2 HIS B 144 -23.181 58.796 21.148 1.00 45.86 C +ATOM 2867 CE1 HIS B 144 -22.174 56.867 21.420 1.00 44.67 C +ATOM 2868 NE2 HIS B 144 -23.015 57.712 21.980 1.00 41.75 N +ATOM 2869 N ILE B 145 -21.883 62.306 19.421 1.00 44.32 N +ATOM 2870 CA ILE B 145 -22.267 63.451 20.239 1.00 41.98 C +ATOM 2871 C ILE B 145 -23.730 63.119 20.427 1.00 41.42 C +ATOM 2872 O ILE B 145 -24.408 62.765 19.457 1.00 40.32 O +ATOM 2873 CB ILE B 145 -22.205 64.792 19.482 1.00 40.95 C +ATOM 2874 CG1 ILE B 145 -20.762 65.192 19.209 1.00 40.98 C +ATOM 2875 CG2 ILE B 145 -22.882 65.887 20.294 1.00 39.34 C +ATOM 2876 CD1 ILE B 145 -20.643 66.509 18.475 1.00 40.77 C +ATOM 2877 N GLY B 146 -24.217 63.191 21.657 1.00 41.36 N +ATOM 2878 CA GLY B 146 -25.613 62.866 21.868 1.00 40.92 C +ATOM 2879 C GLY B 146 -26.331 63.746 22.857 1.00 41.14 C +ATOM 2880 O GLY B 146 -25.724 64.296 23.781 1.00 41.01 O +ATOM 2881 N ILE B 147 -27.621 63.934 22.603 1.00 40.73 N +ATOM 2882 CA ILE B 147 -28.478 64.708 23.490 1.00 41.91 C +ATOM 2883 C ILE B 147 -29.168 63.654 24.372 1.00 42.49 C +ATOM 2884 O ILE B 147 -29.870 62.767 23.860 1.00 41.67 O +ATOM 2885 CB ILE B 147 -29.558 65.483 22.714 1.00 42.20 C +ATOM 2886 CG1 ILE B 147 -28.936 66.242 21.533 1.00 43.29 C +ATOM 2887 CG2 ILE B 147 -30.292 66.427 23.652 1.00 39.84 C +ATOM 2888 CD1 ILE B 147 -28.107 67.445 21.908 1.00 44.23 C +ATOM 2889 N ASP B 148 -28.928 63.721 25.680 1.00 40.21 N +ATOM 2890 CA ASP B 148 -29.513 62.766 26.607 1.00 39.09 C +ATOM 2891 C ASP B 148 -30.574 63.410 27.454 1.00 40.18 C +ATOM 2892 O ASP B 148 -30.328 64.438 28.093 1.00 41.10 O +ATOM 2893 CB ASP B 148 -28.437 62.187 27.517 1.00 37.12 C +ATOM 2894 CG ASP B 148 -27.356 61.474 26.753 1.00 36.28 C +ATOM 2895 OD1 ASP B 148 -27.577 61.101 25.583 1.00 38.04 O +ATOM 2896 OD2 ASP B 148 -26.270 61.288 27.327 1.00 35.67 O +ATOM 2897 N VAL B 149 -31.749 62.790 27.477 1.00 41.65 N +ATOM 2898 CA VAL B 149 -32.857 63.314 28.264 1.00 42.31 C +ATOM 2899 C VAL B 149 -33.420 62.235 29.163 1.00 43.33 C +ATOM 2900 O VAL B 149 -34.108 61.325 28.697 1.00 45.21 O +ATOM 2901 CB VAL B 149 -33.993 63.827 27.381 1.00 42.04 C +ATOM 2902 CG1 VAL B 149 -35.035 64.501 28.242 1.00 40.83 C +ATOM 2903 CG2 VAL B 149 -33.464 64.783 26.318 1.00 41.16 C +ATOM 2904 N ASN B 150 -33.113 62.345 30.452 1.00 43.89 N +ATOM 2905 CA ASN B 150 -33.561 61.394 31.459 1.00 44.15 C +ATOM 2906 C ASN B 150 -33.065 59.966 31.262 1.00 44.89 C +ATOM 2907 O ASN B 150 -33.404 59.085 32.044 1.00 46.21 O +ATOM 2908 CB ASN B 150 -35.087 61.411 31.559 1.00 44.71 C +ATOM 2909 CG ASN B 150 -35.593 62.553 32.398 1.00 46.00 C +ATOM 2910 OD1 ASN B 150 -36.711 63.036 32.215 1.00 46.43 O +ATOM 2911 ND2 ASN B 150 -34.772 62.989 33.345 1.00 47.31 N +ATOM 2912 N SER B 151 -32.230 59.747 30.251 1.00 45.83 N +ATOM 2913 CA SER B 151 -31.708 58.417 29.953 1.00 47.92 C +ATOM 2914 C SER B 151 -30.426 58.492 29.156 1.00 48.95 C +ATOM 2915 O SER B 151 -30.293 59.328 28.261 1.00 50.07 O +ATOM 2916 CB SER B 151 -32.735 57.612 29.146 1.00 49.25 C +ATOM 2917 OG SER B 151 -32.176 56.406 28.638 1.00 50.06 O +ATOM 2918 N ILE B 152 -29.519 57.563 29.441 1.00 50.53 N +ATOM 2919 CA ILE B 152 -28.226 57.485 28.765 1.00 52.04 C +ATOM 2920 C ILE B 152 -28.381 57.077 27.288 1.00 52.76 C +ATOM 2921 O ILE B 152 -27.424 57.147 26.495 1.00 53.57 O +ATOM 2922 CB ILE B 152 -27.277 56.514 29.508 1.00 52.39 C +ATOM 2923 CG1 ILE B 152 -25.839 56.641 28.989 1.00 51.80 C +ATOM 2924 CG2 ILE B 152 -27.790 55.092 29.384 1.00 53.94 C +ATOM 2925 CD1 ILE B 152 -25.171 57.963 29.313 1.00 50.39 C +ATOM 2926 N LYS B 153 -29.578 56.612 26.935 1.00 52.91 N +ATOM 2927 CA LYS B 153 -29.873 56.258 25.553 1.00 52.08 C +ATOM 2928 C LYS B 153 -30.314 57.582 24.908 1.00 50.49 C +ATOM 2929 O LYS B 153 -31.459 58.027 25.080 1.00 49.47 O +ATOM 2930 CB LYS B 153 -30.984 55.203 25.486 1.00 53.35 C +ATOM 2931 CG LYS B 153 -31.245 54.690 24.072 1.00 57.56 C +ATOM 2932 CD LYS B 153 -32.162 53.467 24.054 1.00 59.63 C +ATOM 2933 CE LYS B 153 -32.525 53.050 22.625 1.00 60.97 C +ATOM 2934 NZ LYS B 153 -31.321 52.846 21.766 1.00 62.84 N +ATOM 2935 N SER B 154 -29.363 58.243 24.247 1.00 47.97 N +ATOM 2936 CA SER B 154 -29.593 59.528 23.595 1.00 46.39 C +ATOM 2937 C SER B 154 -30.854 59.510 22.748 1.00 47.20 C +ATOM 2938 O SER B 154 -31.218 58.480 22.185 1.00 48.08 O +ATOM 2939 CB SER B 154 -28.404 59.894 22.711 1.00 44.77 C +ATOM 2940 OG SER B 154 -27.173 59.605 23.348 1.00 44.69 O +ATOM 2941 N ILE B 155 -31.540 60.646 22.687 1.00 46.42 N +ATOM 2942 CA ILE B 155 -32.761 60.746 21.893 1.00 45.82 C +ATOM 2943 C ILE B 155 -32.399 61.109 20.453 1.00 46.64 C +ATOM 2944 O ILE B 155 -33.242 61.031 19.549 1.00 47.49 O +ATOM 2945 CB ILE B 155 -33.718 61.808 22.452 1.00 43.17 C +ATOM 2946 CG1 ILE B 155 -33.115 63.200 22.260 1.00 42.90 C +ATOM 2947 CG2 ILE B 155 -33.980 61.539 23.917 1.00 43.99 C +ATOM 2948 CD1 ILE B 155 -34.045 64.312 22.608 1.00 41.28 C +ATOM 2949 N LYS B 156 -31.156 61.547 20.262 1.00 44.85 N +ATOM 2950 CA LYS B 156 -30.648 61.911 18.950 1.00 45.28 C +ATOM 2951 C LYS B 156 -29.144 61.976 19.052 1.00 45.21 C +ATOM 2952 O LYS B 156 -28.603 62.490 20.028 1.00 47.22 O +ATOM 2953 CB LYS B 156 -31.207 63.264 18.483 1.00 44.80 C +ATOM 2954 CG LYS B 156 -30.983 63.537 16.990 1.00 46.16 C +ATOM 2955 CD LYS B 156 -31.787 64.731 16.493 1.00 46.81 C +ATOM 2956 CE LYS B 156 -31.533 65.004 15.015 1.00 46.25 C +ATOM 2957 NZ LYS B 156 -32.200 66.262 14.569 1.00 47.06 N +ATOM 2958 N THR B 157 -28.471 61.401 18.066 1.00 45.64 N +ATOM 2959 CA THR B 157 -27.015 61.395 18.034 1.00 47.30 C +ATOM 2960 C THR B 157 -26.533 61.785 16.650 1.00 48.27 C +ATOM 2961 O THR B 157 -27.321 61.902 15.710 1.00 49.82 O +ATOM 2962 CB THR B 157 -26.426 59.992 18.358 1.00 47.69 C +ATOM 2963 OG1 THR B 157 -27.037 59.000 17.524 1.00 46.73 O +ATOM 2964 CG2 THR B 157 -26.653 59.631 19.803 1.00 49.42 C +ATOM 2965 N VAL B 158 -25.229 62.000 16.540 1.00 48.91 N +ATOM 2966 CA VAL B 158 -24.597 62.346 15.275 1.00 48.60 C +ATOM 2967 C VAL B 158 -23.158 61.869 15.416 1.00 49.64 C +ATOM 2968 O VAL B 158 -22.584 61.886 16.520 1.00 48.23 O +ATOM 2969 CB VAL B 158 -24.648 63.871 14.976 1.00 47.18 C +ATOM 2970 CG1 VAL B 158 -23.903 64.657 16.047 1.00 48.82 C +ATOM 2971 CG2 VAL B 158 -24.051 64.162 13.608 1.00 48.56 C +ATOM 2972 N LYS B 159 -22.602 61.377 14.315 1.00 50.69 N +ATOM 2973 CA LYS B 159 -21.237 60.886 14.326 1.00 51.65 C +ATOM 2974 C LYS B 159 -20.269 61.990 14.714 1.00 50.18 C +ATOM 2975 O LYS B 159 -20.316 63.105 14.176 1.00 49.32 O +ATOM 2976 CB LYS B 159 -20.848 60.320 12.962 1.00 54.47 C +ATOM 2977 CG LYS B 159 -19.466 59.705 12.955 1.00 58.01 C +ATOM 2978 CD LYS B 159 -19.046 59.306 11.564 1.00 61.80 C +ATOM 2979 CE LYS B 159 -17.635 58.747 11.584 1.00 65.37 C +ATOM 2980 NZ LYS B 159 -17.127 58.470 10.210 1.00 67.50 N +ATOM 2981 N TRP B 160 -19.408 61.668 15.670 1.00 47.67 N +ATOM 2982 CA TRP B 160 -18.403 62.599 16.153 1.00 46.77 C +ATOM 2983 C TRP B 160 -17.059 62.280 15.505 1.00 47.53 C +ATOM 2984 O TRP B 160 -16.505 61.192 15.708 1.00 49.32 O +ATOM 2985 CB TRP B 160 -18.297 62.499 17.682 1.00 45.12 C +ATOM 2986 CG TRP B 160 -17.254 63.387 18.297 1.00 40.70 C +ATOM 2987 CD1 TRP B 160 -16.631 64.457 17.718 1.00 39.87 C +ATOM 2988 CD2 TRP B 160 -16.705 63.270 19.611 1.00 39.92 C +ATOM 2989 NE1 TRP B 160 -15.723 65.010 18.584 1.00 37.33 N +ATOM 2990 CE2 TRP B 160 -15.748 64.303 19.758 1.00 38.90 C +ATOM 2991 CE3 TRP B 160 -16.927 62.392 20.678 1.00 40.07 C +ATOM 2992 CZ2 TRP B 160 -15.012 64.485 20.932 1.00 37.90 C +ATOM 2993 CZ3 TRP B 160 -16.195 62.572 21.845 1.00 39.71 C +ATOM 2994 CH2 TRP B 160 -15.247 63.615 21.961 1.00 39.36 C +ATOM 2995 N ASP B 161 -16.550 63.220 14.710 1.00 47.18 N +ATOM 2996 CA ASP B 161 -15.259 63.045 14.046 1.00 46.87 C +ATOM 2997 C ASP B 161 -14.122 63.446 14.982 1.00 45.85 C +ATOM 2998 O ASP B 161 -13.358 64.368 14.689 1.00 46.08 O +ATOM 2999 CB ASP B 161 -15.193 63.857 12.746 1.00 48.56 C +ATOM 3000 CG ASP B 161 -16.129 63.318 11.666 1.00 50.06 C +ATOM 3001 OD1 ASP B 161 -16.016 62.121 11.312 1.00 50.15 O +ATOM 3002 OD2 ASP B 161 -16.968 64.097 11.160 1.00 49.05 O +ATOM 3003 N TRP B 162 -14.019 62.727 16.099 1.00 44.69 N +ATOM 3004 CA TRP B 162 -13.006 62.958 17.122 1.00 44.08 C +ATOM 3005 C TRP B 162 -11.583 62.996 16.607 1.00 43.99 C +ATOM 3006 O TRP B 162 -11.181 62.141 15.826 1.00 46.13 O +ATOM 3007 CB TRP B 162 -13.102 61.870 18.181 1.00 47.13 C +ATOM 3008 CG TRP B 162 -11.978 61.876 19.185 1.00 51.50 C +ATOM 3009 CD1 TRP B 162 -11.670 62.866 20.088 1.00 52.29 C +ATOM 3010 CD2 TRP B 162 -11.055 60.812 19.438 1.00 53.79 C +ATOM 3011 NE1 TRP B 162 -10.619 62.474 20.889 1.00 52.12 N +ATOM 3012 CE2 TRP B 162 -10.224 61.220 20.509 1.00 53.28 C +ATOM 3013 CE3 TRP B 162 -10.855 59.552 18.858 1.00 54.90 C +ATOM 3014 CZ2 TRP B 162 -9.213 60.406 21.020 1.00 54.45 C +ATOM 3015 CZ3 TRP B 162 -9.849 58.742 19.369 1.00 56.17 C +ATOM 3016 CH2 TRP B 162 -9.039 59.174 20.439 1.00 57.07 C +ATOM 3017 N ARG B 163 -10.831 63.993 17.058 1.00 43.49 N +ATOM 3018 CA ARG B 163 -9.427 64.142 16.694 1.00 44.52 C +ATOM 3019 C ARG B 163 -8.634 63.968 17.986 1.00 44.79 C +ATOM 3020 O ARG B 163 -8.715 64.800 18.903 1.00 44.19 O +ATOM 3021 CB ARG B 163 -9.152 65.519 16.090 1.00 45.06 C +ATOM 3022 CG ARG B 163 -9.866 65.783 14.780 1.00 48.71 C +ATOM 3023 CD ARG B 163 -9.476 64.776 13.720 1.00 53.61 C +ATOM 3024 NE ARG B 163 -10.003 65.127 12.400 1.00 59.54 N +ATOM 3025 CZ ARG B 163 -10.739 64.315 11.638 1.00 63.59 C +ATOM 3026 NH1 ARG B 163 -11.045 63.091 12.062 1.00 65.52 N +ATOM 3027 NH2 ARG B 163 -11.165 64.720 10.442 1.00 64.19 N +ATOM 3028 N ASN B 164 -7.913 62.854 18.077 1.00 44.97 N +ATOM 3029 CA ASN B 164 -7.125 62.557 19.265 1.00 45.37 C +ATOM 3030 C ASN B 164 -6.155 63.677 19.633 1.00 44.64 C +ATOM 3031 O ASN B 164 -5.368 64.128 18.800 1.00 43.73 O +ATOM 3032 CB ASN B 164 -6.363 61.235 19.095 1.00 46.95 C +ATOM 3033 CG ASN B 164 -5.558 60.849 20.341 1.00 49.92 C +ATOM 3034 OD1 ASN B 164 -4.496 60.242 20.240 1.00 54.61 O +ATOM 3035 ND2 ASN B 164 -6.063 61.208 21.515 1.00 49.40 N +ATOM 3036 N GLY B 165 -6.259 64.135 20.880 1.00 44.92 N +ATOM 3037 CA GLY B 165 -5.388 65.180 21.390 1.00 43.72 C +ATOM 3038 C GLY B 165 -5.676 66.589 20.910 1.00 44.72 C +ATOM 3039 O GLY B 165 -5.096 67.549 21.425 1.00 43.36 O +ATOM 3040 N GLU B 166 -6.542 66.729 19.909 1.00 45.58 N +ATOM 3041 CA GLU B 166 -6.863 68.049 19.402 1.00 43.77 C +ATOM 3042 C GLU B 166 -7.917 68.724 20.242 1.00 42.93 C +ATOM 3043 O GLU B 166 -8.761 68.058 20.862 1.00 41.79 O +ATOM 3044 CB GLU B 166 -7.296 67.992 17.940 1.00 46.28 C +ATOM 3045 CG GLU B 166 -6.149 67.742 16.982 1.00 50.82 C +ATOM 3046 CD GLU B 166 -4.973 68.687 17.211 1.00 54.96 C +ATOM 3047 OE1 GLU B 166 -5.161 69.843 17.674 1.00 57.86 O +ATOM 3048 OE2 GLU B 166 -3.842 68.258 16.923 1.00 59.07 O +ATOM 3049 N VAL B 167 -7.817 70.051 20.285 1.00 42.08 N +ATOM 3050 CA VAL B 167 -8.733 70.907 21.035 1.00 39.49 C +ATOM 3051 C VAL B 167 -10.014 71.161 20.256 1.00 40.01 C +ATOM 3052 O VAL B 167 -9.976 71.550 19.079 1.00 41.27 O +ATOM 3053 CB VAL B 167 -8.098 72.275 21.318 1.00 37.34 C +ATOM 3054 CG1 VAL B 167 -9.050 73.141 22.117 1.00 36.26 C +ATOM 3055 CG2 VAL B 167 -6.799 72.097 22.056 1.00 38.88 C +ATOM 3056 N ALA B 168 -11.144 70.959 20.929 1.00 39.62 N +ATOM 3057 CA ALA B 168 -12.459 71.181 20.331 1.00 39.07 C +ATOM 3058 C ALA B 168 -13.138 72.390 20.965 1.00 39.26 C +ATOM 3059 O ALA B 168 -13.045 72.605 22.181 1.00 41.43 O +ATOM 3060 CB ALA B 168 -13.344 69.943 20.502 1.00 36.02 C +ATOM 3061 N ASP B 169 -13.768 73.205 20.126 1.00 38.40 N +ATOM 3062 CA ASP B 169 -14.507 74.371 20.592 1.00 39.02 C +ATOM 3063 C ASP B 169 -15.991 74.018 20.483 1.00 38.27 C +ATOM 3064 O ASP B 169 -16.492 73.708 19.387 1.00 39.99 O +ATOM 3065 CB ASP B 169 -14.196 75.597 19.724 1.00 40.94 C +ATOM 3066 CG ASP B 169 -12.805 76.167 19.978 1.00 43.58 C +ATOM 3067 OD1 ASP B 169 -12.308 76.074 21.128 1.00 45.02 O +ATOM 3068 OD2 ASP B 169 -12.217 76.733 19.026 1.00 43.49 O +ATOM 3069 N VAL B 170 -16.681 74.001 21.616 1.00 34.42 N +ATOM 3070 CA VAL B 170 -18.092 73.680 21.596 1.00 33.83 C +ATOM 3071 C VAL B 170 -18.915 74.890 21.985 1.00 34.64 C +ATOM 3072 O VAL B 170 -18.531 75.687 22.849 1.00 35.82 O +ATOM 3073 CB VAL B 170 -18.451 72.530 22.548 1.00 34.57 C +ATOM 3074 CG1 VAL B 170 -19.824 71.999 22.219 1.00 34.29 C +ATOM 3075 CG2 VAL B 170 -17.442 71.419 22.451 1.00 34.48 C +ATOM 3076 N VAL B 171 -20.021 75.051 21.281 1.00 33.14 N +ATOM 3077 CA VAL B 171 -20.956 76.130 21.535 1.00 31.75 C +ATOM 3078 C VAL B 171 -22.306 75.447 21.578 1.00 32.35 C +ATOM 3079 O VAL B 171 -22.713 74.778 20.622 1.00 33.79 O +ATOM 3080 CB VAL B 171 -20.966 77.178 20.407 1.00 28.89 C +ATOM 3081 CG1 VAL B 171 -22.119 78.129 20.600 1.00 24.64 C +ATOM 3082 CG2 VAL B 171 -19.669 77.951 20.400 1.00 30.61 C +ATOM 3083 N ILE B 172 -22.958 75.537 22.723 1.00 31.33 N +ATOM 3084 CA ILE B 172 -24.269 74.939 22.874 1.00 30.61 C +ATOM 3085 C ILE B 172 -25.212 76.084 23.132 1.00 31.65 C +ATOM 3086 O ILE B 172 -24.889 76.988 23.905 1.00 32.58 O +ATOM 3087 CB ILE B 172 -24.328 74.006 24.070 1.00 28.28 C +ATOM 3088 CG1 ILE B 172 -23.389 72.824 23.871 1.00 27.92 C +ATOM 3089 CG2 ILE B 172 -25.737 73.513 24.266 1.00 29.87 C +ATOM 3090 CD1 ILE B 172 -23.206 72.004 25.129 1.00 27.93 C +ATOM 3091 N THR B 173 -26.362 76.067 22.465 1.00 33.87 N +ATOM 3092 CA THR B 173 -27.359 77.121 22.641 1.00 33.35 C +ATOM 3093 C THR B 173 -28.719 76.520 22.955 1.00 32.80 C +ATOM 3094 O THR B 173 -29.038 75.410 22.522 1.00 35.27 O +ATOM 3095 CB THR B 173 -27.520 77.990 21.358 1.00 32.50 C +ATOM 3096 OG1 THR B 173 -28.170 77.232 20.323 1.00 34.61 O +ATOM 3097 CG2 THR B 173 -26.176 78.449 20.859 1.00 33.00 C +ATOM 3098 N TYR B 174 -29.502 77.229 23.753 1.00 31.61 N +ATOM 3099 CA TYR B 174 -30.842 76.768 24.049 1.00 31.82 C +ATOM 3100 C TYR B 174 -31.796 77.928 23.886 1.00 32.70 C +ATOM 3101 O TYR B 174 -31.759 78.900 24.656 1.00 31.51 O +ATOM 3102 CB TYR B 174 -30.997 76.200 25.446 1.00 29.75 C +ATOM 3103 CG TYR B 174 -32.414 75.722 25.639 1.00 30.83 C +ATOM 3104 CD1 TYR B 174 -32.894 74.625 24.921 1.00 30.48 C +ATOM 3105 CD2 TYR B 174 -33.297 76.396 26.486 1.00 30.75 C +ATOM 3106 CE1 TYR B 174 -34.219 74.211 25.044 1.00 31.81 C +ATOM 3107 CE2 TYR B 174 -34.621 75.995 26.615 1.00 29.71 C +ATOM 3108 CZ TYR B 174 -35.077 74.900 25.893 1.00 31.75 C +ATOM 3109 OH TYR B 174 -36.383 74.475 26.024 1.00 32.21 O +ATOM 3110 N ARG B 175 -32.656 77.805 22.883 1.00 32.81 N +ATOM 3111 CA ARG B 175 -33.625 78.833 22.581 1.00 34.98 C +ATOM 3112 C ARG B 175 -35.002 78.421 23.090 1.00 35.98 C +ATOM 3113 O ARG B 175 -35.739 77.688 22.423 1.00 34.64 O +ATOM 3114 CB ARG B 175 -33.603 79.129 21.075 1.00 36.63 C +ATOM 3115 CG ARG B 175 -32.284 79.785 20.629 1.00 42.76 C +ATOM 3116 CD ARG B 175 -32.071 79.794 19.119 1.00 47.83 C +ATOM 3117 NE ARG B 175 -31.141 80.847 18.685 1.00 52.09 N +ATOM 3118 CZ ARG B 175 -29.883 80.654 18.276 1.00 55.79 C +ATOM 3119 NH1 ARG B 175 -29.342 79.434 18.239 1.00 54.87 N +ATOM 3120 NH2 ARG B 175 -29.175 81.693 17.840 1.00 58.00 N +ATOM 3121 N ALA B 176 -35.323 78.897 24.296 1.00 36.47 N +ATOM 3122 CA ALA B 176 -36.591 78.608 24.963 1.00 37.47 C +ATOM 3123 C ALA B 176 -37.845 78.762 24.099 1.00 38.08 C +ATOM 3124 O ALA B 176 -38.691 77.869 24.078 1.00 39.36 O +ATOM 3125 CB ALA B 176 -36.724 79.428 26.232 1.00 35.48 C +ATOM 3126 N PRO B 177 -37.985 79.883 23.370 1.00 38.05 N +ATOM 3127 CA PRO B 177 -39.171 80.057 22.530 1.00 37.68 C +ATOM 3128 C PRO B 177 -39.449 78.871 21.607 1.00 38.99 C +ATOM 3129 O PRO B 177 -40.584 78.405 21.521 1.00 39.27 O +ATOM 3130 CB PRO B 177 -38.838 81.315 21.732 1.00 35.96 C +ATOM 3131 CG PRO B 177 -38.074 82.117 22.700 1.00 36.59 C +ATOM 3132 CD PRO B 177 -37.133 81.087 23.300 1.00 39.69 C +ATOM 3133 N THR B 178 -38.407 78.346 20.966 1.00 39.28 N +ATOM 3134 CA THR B 178 -38.578 77.231 20.043 1.00 37.55 C +ATOM 3135 C THR B 178 -38.163 75.891 20.603 1.00 37.32 C +ATOM 3136 O THR B 178 -38.055 74.919 19.866 1.00 36.72 O +ATOM 3137 CB THR B 178 -37.826 77.478 18.735 1.00 37.39 C +ATOM 3138 OG1 THR B 178 -36.416 77.422 18.970 1.00 38.60 O +ATOM 3139 CG2 THR B 178 -38.177 78.842 18.194 1.00 36.91 C +ATOM 3140 N LYS B 179 -37.893 75.852 21.902 1.00 39.67 N +ATOM 3141 CA LYS B 179 -37.503 74.618 22.583 1.00 42.14 C +ATOM 3142 C LYS B 179 -36.409 73.810 21.873 1.00 42.47 C +ATOM 3143 O LYS B 179 -36.417 72.579 21.929 1.00 41.89 O +ATOM 3144 CB LYS B 179 -38.740 73.737 22.786 1.00 41.79 C +ATOM 3145 CG LYS B 179 -39.868 74.426 23.536 1.00 44.86 C +ATOM 3146 CD LYS B 179 -41.116 73.565 23.573 1.00 47.81 C +ATOM 3147 CE LYS B 179 -42.230 74.253 24.339 1.00 51.15 C +ATOM 3148 NZ LYS B 179 -43.481 73.443 24.361 1.00 53.61 N +ATOM 3149 N SER B 180 -35.468 74.489 21.213 1.00 42.29 N +ATOM 3150 CA SER B 180 -34.414 73.775 20.505 1.00 40.91 C +ATOM 3151 C SER B 180 -33.034 73.893 21.129 1.00 39.09 C +ATOM 3152 O SER B 180 -32.633 74.952 21.622 1.00 38.91 O +ATOM 3153 CB SER B 180 -34.364 74.182 19.032 1.00 42.31 C +ATOM 3154 OG SER B 180 -33.678 75.404 18.857 1.00 47.19 O +ATOM 3155 N LEU B 181 -32.308 72.784 21.066 1.00 37.54 N +ATOM 3156 CA LEU B 181 -30.959 72.680 21.607 1.00 35.42 C +ATOM 3157 C LEU B 181 -29.983 72.438 20.466 1.00 33.73 C +ATOM 3158 O LEU B 181 -30.169 71.525 19.664 1.00 35.00 O +ATOM 3159 CB LEU B 181 -30.890 71.522 22.597 1.00 32.17 C +ATOM 3160 CG LEU B 181 -29.653 71.487 23.476 1.00 30.60 C +ATOM 3161 CD1 LEU B 181 -29.511 72.808 24.189 1.00 31.71 C +ATOM 3162 CD2 LEU B 181 -29.782 70.375 24.473 1.00 29.33 C +ATOM 3163 N THR B 182 -28.945 73.256 20.386 1.00 32.60 N +ATOM 3164 CA THR B 182 -27.987 73.092 19.314 1.00 32.30 C +ATOM 3165 C THR B 182 -26.559 72.982 19.803 1.00 33.15 C +ATOM 3166 O THR B 182 -26.046 73.880 20.470 1.00 34.26 O +ATOM 3167 CB THR B 182 -28.090 74.238 18.301 1.00 31.02 C +ATOM 3168 OG1 THR B 182 -29.455 74.374 17.895 1.00 32.25 O +ATOM 3169 CG2 THR B 182 -27.239 73.955 17.074 1.00 25.95 C +ATOM 3170 N VAL B 183 -25.942 71.849 19.488 1.00 31.81 N +ATOM 3171 CA VAL B 183 -24.562 71.594 19.844 1.00 32.35 C +ATOM 3172 C VAL B 183 -23.730 71.913 18.616 1.00 35.03 C +ATOM 3173 O VAL B 183 -23.951 71.374 17.526 1.00 35.01 O +ATOM 3174 CB VAL B 183 -24.347 70.143 20.232 1.00 32.95 C +ATOM 3175 CG1 VAL B 183 -22.890 69.916 20.582 1.00 33.83 C +ATOM 3176 CG2 VAL B 183 -25.246 69.785 21.395 1.00 32.86 C +ATOM 3177 N CYS B 184 -22.732 72.757 18.818 1.00 37.15 N +ATOM 3178 CA CYS B 184 -21.885 73.202 17.733 1.00 39.51 C +ATOM 3179 C CYS B 184 -20.410 72.958 18.042 1.00 39.13 C +ATOM 3180 O CYS B 184 -19.759 73.784 18.694 1.00 38.71 O +ATOM 3181 CB CYS B 184 -22.127 74.688 17.536 1.00 42.24 C +ATOM 3182 SG CYS B 184 -21.761 75.237 15.859 1.00 53.62 S +ATOM 3183 N LEU B 185 -19.877 71.844 17.537 1.00 38.62 N +ATOM 3184 CA LEU B 185 -18.477 71.480 17.775 1.00 36.11 C +ATOM 3185 C LEU B 185 -17.571 71.681 16.563 1.00 35.35 C +ATOM 3186 O LEU B 185 -17.966 71.403 15.433 1.00 33.51 O +ATOM 3187 CB LEU B 185 -18.401 70.023 18.241 1.00 34.08 C +ATOM 3188 CG LEU B 185 -17.059 69.471 18.732 1.00 34.24 C +ATOM 3189 CD1 LEU B 185 -17.314 68.336 19.710 1.00 32.87 C +ATOM 3190 CD2 LEU B 185 -16.194 69.005 17.571 1.00 35.28 C +ATOM 3191 N SER B 186 -16.341 72.125 16.816 1.00 35.63 N +ATOM 3192 CA SER B 186 -15.368 72.345 15.748 1.00 36.91 C +ATOM 3193 C SER B 186 -13.926 72.273 16.242 1.00 39.28 C +ATOM 3194 O SER B 186 -13.613 72.685 17.359 1.00 40.78 O +ATOM 3195 CB SER B 186 -15.598 73.697 15.083 1.00 34.27 C +ATOM 3196 OG SER B 186 -15.407 74.749 16.008 1.00 34.47 O +ATOM 3197 N TYR B 187 -13.054 71.718 15.405 1.00 41.61 N +ATOM 3198 CA TYR B 187 -11.634 71.599 15.716 1.00 40.29 C +ATOM 3199 C TYR B 187 -10.925 72.642 14.880 1.00 42.74 C +ATOM 3200 O TYR B 187 -10.803 72.491 13.665 1.00 43.32 O +ATOM 3201 CB TYR B 187 -11.118 70.217 15.336 1.00 37.84 C +ATOM 3202 CG TYR B 187 -11.530 69.121 16.286 1.00 36.08 C +ATOM 3203 CD1 TYR B 187 -10.915 68.992 17.532 1.00 36.51 C +ATOM 3204 CD2 TYR B 187 -12.529 68.210 15.946 1.00 34.08 C +ATOM 3205 CE1 TYR B 187 -11.285 67.987 18.419 1.00 34.66 C +ATOM 3206 CE2 TYR B 187 -12.907 67.196 16.830 1.00 33.10 C +ATOM 3207 CZ TYR B 187 -12.282 67.093 18.061 1.00 34.24 C +ATOM 3208 OH TYR B 187 -12.650 66.103 18.946 1.00 36.86 O +ATOM 3209 N PRO B 188 -10.463 73.724 15.514 1.00 44.06 N +ATOM 3210 CA PRO B 188 -9.771 74.800 14.788 1.00 46.08 C +ATOM 3211 C PRO B 188 -8.510 74.361 14.032 1.00 47.65 C +ATOM 3212 O PRO B 188 -8.178 74.929 12.988 1.00 48.28 O +ATOM 3213 CB PRO B 188 -9.455 75.808 15.894 1.00 45.30 C +ATOM 3214 CG PRO B 188 -9.353 74.950 17.123 1.00 45.58 C +ATOM 3215 CD PRO B 188 -10.501 73.995 16.958 1.00 43.91 C +ATOM 3216 N SER B 189 -7.850 73.317 14.531 1.00 49.52 N +ATOM 3217 CA SER B 189 -6.631 72.803 13.919 1.00 50.25 C +ATOM 3218 C SER B 189 -6.800 72.342 12.480 1.00 50.91 C +ATOM 3219 O SER B 189 -5.976 72.685 11.636 1.00 53.22 O +ATOM 3220 CB SER B 189 -6.049 71.657 14.749 1.00 51.39 C +ATOM 3221 OG SER B 189 -6.852 70.490 14.650 1.00 55.29 O +ATOM 3222 N ASP B 190 -7.853 71.574 12.192 1.00 51.21 N +ATOM 3223 CA ASP B 190 -8.071 71.074 10.831 1.00 51.99 C +ATOM 3224 C ASP B 190 -9.452 71.337 10.212 1.00 51.71 C +ATOM 3225 O ASP B 190 -9.858 70.642 9.274 1.00 54.00 O +ATOM 3226 CB ASP B 190 -7.735 69.575 10.753 1.00 53.89 C +ATOM 3227 CG ASP B 190 -8.781 68.693 11.423 1.00 55.61 C +ATOM 3228 OD1 ASP B 190 -9.550 69.192 12.267 1.00 58.47 O +ATOM 3229 OD2 ASP B 190 -8.838 67.491 11.098 1.00 56.49 O +ATOM 3230 N GLY B 191 -10.182 72.311 10.756 1.00 50.06 N +ATOM 3231 CA GLY B 191 -11.496 72.659 10.236 1.00 47.07 C +ATOM 3232 C GLY B 191 -12.618 71.647 10.394 1.00 46.90 C +ATOM 3233 O GLY B 191 -13.750 71.919 9.988 1.00 49.90 O +ATOM 3234 N THR B 192 -12.319 70.483 10.969 1.00 44.80 N +ATOM 3235 CA THR B 192 -13.318 69.436 11.181 1.00 42.04 C +ATOM 3236 C THR B 192 -14.385 69.933 12.153 1.00 41.99 C +ATOM 3237 O THR B 192 -14.060 70.397 13.249 1.00 41.53 O +ATOM 3238 CB THR B 192 -12.677 68.173 11.793 1.00 41.13 C +ATOM 3239 OG1 THR B 192 -11.654 67.679 10.919 1.00 41.48 O +ATOM 3240 CG2 THR B 192 -13.727 67.093 12.018 1.00 38.54 C +ATOM 3241 N SER B 193 -15.654 69.823 11.762 1.00 39.94 N +ATOM 3242 CA SER B 193 -16.751 70.267 12.622 1.00 37.30 C +ATOM 3243 C SER B 193 -18.009 69.412 12.520 1.00 35.35 C +ATOM 3244 O SER B 193 -18.288 68.831 11.480 1.00 35.72 O +ATOM 3245 CB SER B 193 -17.074 71.744 12.368 1.00 37.74 C +ATOM 3246 OG SER B 193 -17.298 72.011 10.996 1.00 39.43 O +ATOM 3247 N ASN B 194 -18.746 69.322 13.626 1.00 36.82 N +ATOM 3248 CA ASN B 194 -19.985 68.532 13.713 1.00 37.34 C +ATOM 3249 C ASN B 194 -21.086 69.361 14.364 1.00 36.94 C +ATOM 3250 O ASN B 194 -20.801 70.272 15.145 1.00 38.66 O +ATOM 3251 CB ASN B 194 -19.773 67.267 14.560 1.00 38.13 C +ATOM 3252 CG ASN B 194 -18.693 66.352 14.005 1.00 37.33 C +ATOM 3253 OD1 ASN B 194 -18.669 66.061 12.813 1.00 38.85 O +ATOM 3254 ND2 ASN B 194 -17.799 65.892 14.873 1.00 36.10 N +ATOM 3255 N ILE B 195 -22.341 69.013 14.091 1.00 36.08 N +ATOM 3256 CA ILE B 195 -23.465 69.757 14.653 1.00 35.65 C +ATOM 3257 C ILE B 195 -24.711 68.904 14.838 1.00 36.61 C +ATOM 3258 O ILE B 195 -24.980 67.976 14.060 1.00 34.90 O +ATOM 3259 CB ILE B 195 -23.833 70.995 13.781 1.00 35.22 C +ATOM 3260 CG1 ILE B 195 -24.842 71.882 14.516 1.00 33.88 C +ATOM 3261 CG2 ILE B 195 -24.413 70.556 12.435 1.00 32.19 C +ATOM 3262 CD1 ILE B 195 -25.129 73.191 13.827 1.00 31.20 C +ATOM 3263 N ILE B 196 -25.485 69.260 15.860 1.00 37.19 N +ATOM 3264 CA ILE B 196 -26.713 68.556 16.182 1.00 36.07 C +ATOM 3265 C ILE B 196 -27.727 69.475 16.876 1.00 36.23 C +ATOM 3266 O ILE B 196 -27.363 70.338 17.676 1.00 37.39 O +ATOM 3267 CB ILE B 196 -26.414 67.299 17.045 1.00 35.86 C +ATOM 3268 CG1 ILE B 196 -27.691 66.508 17.298 1.00 39.33 C +ATOM 3269 CG2 ILE B 196 -25.772 67.683 18.368 1.00 38.48 C +ATOM 3270 CD1 ILE B 196 -28.392 66.079 16.025 1.00 46.58 C +ATOM 3271 N THR B 197 -28.997 69.312 16.513 1.00 37.02 N +ATOM 3272 CA THR B 197 -30.091 70.093 17.085 1.00 35.30 C +ATOM 3273 C THR B 197 -31.203 69.152 17.474 1.00 34.72 C +ATOM 3274 O THR B 197 -31.449 68.167 16.789 1.00 34.80 O +ATOM 3275 CB THR B 197 -30.681 71.051 16.076 1.00 33.73 C +ATOM 3276 OG1 THR B 197 -29.652 71.913 15.597 1.00 37.42 O +ATOM 3277 CG2 THR B 197 -31.782 71.875 16.718 1.00 34.29 C +ATOM 3278 N ALA B 198 -31.906 69.480 18.546 1.00 35.16 N +ATOM 3279 CA ALA B 198 -33.007 68.649 19.004 1.00 36.48 C +ATOM 3280 C ALA B 198 -33.983 69.486 19.809 1.00 38.03 C +ATOM 3281 O ALA B 198 -33.606 70.511 20.372 1.00 39.59 O +ATOM 3282 CB ALA B 198 -32.479 67.506 19.840 1.00 35.37 C +ATOM 3283 N SER B 199 -35.245 69.069 19.827 1.00 39.60 N +ATOM 3284 CA SER B 199 -36.271 69.781 20.582 1.00 42.80 C +ATOM 3285 C SER B 199 -36.407 69.206 21.981 1.00 43.85 C +ATOM 3286 O SER B 199 -36.508 67.989 22.162 1.00 45.52 O +ATOM 3287 CB SER B 199 -37.621 69.736 19.859 1.00 43.03 C +ATOM 3288 OG SER B 199 -37.578 70.553 18.701 1.00 51.40 O +ATOM 3289 N VAL B 200 -36.380 70.088 22.973 1.00 42.99 N +ATOM 3290 CA VAL B 200 -36.498 69.675 24.360 1.00 43.42 C +ATOM 3291 C VAL B 200 -37.204 70.751 25.174 1.00 44.97 C +ATOM 3292 O VAL B 200 -36.913 71.942 25.014 1.00 44.54 O +ATOM 3293 CB VAL B 200 -35.115 69.492 25.004 1.00 42.57 C +ATOM 3294 CG1 VAL B 200 -35.261 68.824 26.355 1.00 42.89 C +ATOM 3295 CG2 VAL B 200 -34.194 68.709 24.103 1.00 41.69 C +ATOM 3296 N ASP B 201 -38.126 70.340 26.045 1.00 45.38 N +ATOM 3297 CA ASP B 201 -38.812 71.298 26.903 1.00 46.69 C +ATOM 3298 C ASP B 201 -38.272 71.151 28.318 1.00 46.98 C +ATOM 3299 O ASP B 201 -38.669 70.247 29.057 1.00 48.55 O +ATOM 3300 CB ASP B 201 -40.328 71.085 26.904 1.00 49.19 C +ATOM 3301 CG ASP B 201 -41.075 72.160 27.701 1.00 52.37 C +ATOM 3302 OD1 ASP B 201 -40.429 73.023 28.342 1.00 52.53 O +ATOM 3303 OD2 ASP B 201 -42.323 72.148 27.675 1.00 55.85 O +ATOM 3304 N LEU B 202 -37.391 72.066 28.700 1.00 45.08 N +ATOM 3305 CA LEU B 202 -36.791 72.043 30.026 1.00 44.49 C +ATOM 3306 C LEU B 202 -37.835 71.987 31.137 1.00 44.36 C +ATOM 3307 O LEU B 202 -37.685 71.233 32.099 1.00 44.85 O +ATOM 3308 CB LEU B 202 -35.931 73.282 30.236 1.00 45.35 C +ATOM 3309 CG LEU B 202 -34.833 73.584 29.220 1.00 46.08 C +ATOM 3310 CD1 LEU B 202 -34.089 74.832 29.667 1.00 46.08 C +ATOM 3311 CD2 LEU B 202 -33.879 72.409 29.094 1.00 45.39 C +ATOM 3312 N LYS B 203 -38.885 72.791 31.000 1.00 43.99 N +ATOM 3313 CA LYS B 203 -39.947 72.852 31.994 1.00 44.14 C +ATOM 3314 C LYS B 203 -40.512 71.461 32.272 1.00 44.87 C +ATOM 3315 O LYS B 203 -40.765 71.091 33.424 1.00 43.70 O +ATOM 3316 CB LYS B 203 -41.057 73.784 31.513 1.00 45.21 C +ATOM 3317 CG LYS B 203 -42.063 74.147 32.586 1.00 48.48 C +ATOM 3318 CD LYS B 203 -43.338 74.766 32.021 1.00 50.32 C +ATOM 3319 CE LYS B 203 -43.105 76.137 31.440 1.00 51.75 C +ATOM 3320 NZ LYS B 203 -44.366 76.754 30.938 1.00 53.45 N +ATOM 3321 N ALA B 204 -40.648 70.671 31.211 1.00 45.33 N +ATOM 3322 CA ALA B 204 -41.188 69.320 31.318 1.00 44.93 C +ATOM 3323 C ALA B 204 -40.209 68.275 31.842 1.00 45.15 C +ATOM 3324 O ALA B 204 -40.604 67.140 32.095 1.00 46.09 O +ATOM 3325 CB ALA B 204 -41.743 68.879 29.970 1.00 43.96 C +ATOM 3326 N ILE B 205 -38.949 68.651 32.049 1.00 45.83 N +ATOM 3327 CA ILE B 205 -37.950 67.683 32.508 1.00 44.29 C +ATOM 3328 C ILE B 205 -37.168 68.005 33.778 1.00 44.11 C +ATOM 3329 O ILE B 205 -37.002 67.136 34.641 1.00 46.47 O +ATOM 3330 CB ILE B 205 -36.974 67.341 31.361 1.00 43.90 C +ATOM 3331 CG1 ILE B 205 -37.752 66.663 30.227 1.00 43.66 C +ATOM 3332 CG2 ILE B 205 -35.857 66.420 31.855 1.00 41.68 C +ATOM 3333 CD1 ILE B 205 -37.271 67.019 28.842 1.00 46.16 C +ATOM 3334 N LEU B 206 -36.670 69.232 33.892 1.00 42.40 N +ATOM 3335 CA LEU B 206 -35.896 69.626 35.062 1.00 40.30 C +ATOM 3336 C LEU B 206 -36.752 70.442 36.019 1.00 40.23 C +ATOM 3337 O LEU B 206 -37.802 70.958 35.631 1.00 39.70 O +ATOM 3338 CB LEU B 206 -34.689 70.463 34.632 1.00 39.55 C +ATOM 3339 CG LEU B 206 -33.805 69.920 33.505 1.00 40.96 C +ATOM 3340 CD1 LEU B 206 -32.882 71.007 33.013 1.00 41.33 C +ATOM 3341 CD2 LEU B 206 -33.011 68.722 33.966 1.00 41.47 C +ATOM 3342 N PRO B 207 -36.359 70.497 37.306 1.00 41.01 N +ATOM 3343 CA PRO B 207 -37.072 71.324 38.291 1.00 40.98 C +ATOM 3344 C PRO B 207 -36.633 72.782 38.088 1.00 41.94 C +ATOM 3345 O PRO B 207 -35.697 73.057 37.328 1.00 42.33 O +ATOM 3346 CB PRO B 207 -36.576 70.768 39.626 1.00 39.51 C +ATOM 3347 CG PRO B 207 -35.168 70.363 39.313 1.00 38.82 C +ATOM 3348 CD PRO B 207 -35.319 69.682 37.964 1.00 40.53 C +ATOM 3349 N GLU B 208 -37.292 73.715 38.763 1.00 41.56 N +ATOM 3350 CA GLU B 208 -36.950 75.119 38.608 1.00 40.93 C +ATOM 3351 C GLU B 208 -35.473 75.426 38.802 1.00 39.84 C +ATOM 3352 O GLU B 208 -34.876 76.147 38.008 1.00 40.36 O +ATOM 3353 CB GLU B 208 -37.756 75.961 39.575 1.00 44.42 C +ATOM 3354 CG GLU B 208 -39.236 75.926 39.350 1.00 50.90 C +ATOM 3355 CD GLU B 208 -39.970 76.731 40.395 1.00 55.68 C +ATOM 3356 OE1 GLU B 208 -39.888 77.984 40.363 1.00 56.17 O +ATOM 3357 OE2 GLU B 208 -40.612 76.100 41.263 1.00 59.69 O +ATOM 3358 N TRP B 209 -34.891 74.878 39.860 1.00 37.87 N +ATOM 3359 CA TRP B 209 -33.493 75.120 40.166 1.00 36.86 C +ATOM 3360 C TRP B 209 -32.577 73.974 39.825 1.00 36.73 C +ATOM 3361 O TRP B 209 -32.659 72.903 40.420 1.00 39.61 O +ATOM 3362 CB TRP B 209 -33.346 75.456 41.635 1.00 38.42 C +ATOM 3363 CG TRP B 209 -34.009 76.721 41.970 1.00 40.25 C +ATOM 3364 CD1 TRP B 209 -35.292 76.887 42.395 1.00 39.96 C +ATOM 3365 CD2 TRP B 209 -33.438 78.029 41.880 1.00 41.72 C +ATOM 3366 NE1 TRP B 209 -35.562 78.219 42.576 1.00 42.39 N +ATOM 3367 CE2 TRP B 209 -34.435 78.944 42.268 1.00 43.56 C +ATOM 3368 CE3 TRP B 209 -32.172 78.514 41.514 1.00 39.68 C +ATOM 3369 CZ2 TRP B 209 -34.218 80.326 42.297 1.00 45.37 C +ATOM 3370 CZ3 TRP B 209 -31.949 79.881 41.543 1.00 40.59 C +ATOM 3371 CH2 TRP B 209 -32.967 80.774 41.933 1.00 44.88 C +ATOM 3372 N VAL B 210 -31.681 74.221 38.882 1.00 35.81 N +ATOM 3373 CA VAL B 210 -30.722 73.216 38.453 1.00 35.62 C +ATOM 3374 C VAL B 210 -29.278 73.619 38.780 1.00 37.18 C +ATOM 3375 O VAL B 210 -29.003 74.704 39.308 1.00 35.16 O +ATOM 3376 CB VAL B 210 -30.824 72.951 36.929 1.00 33.24 C +ATOM 3377 CG1 VAL B 210 -32.169 72.349 36.591 1.00 33.97 C +ATOM 3378 CG2 VAL B 210 -30.613 74.237 36.151 1.00 30.12 C +ATOM 3379 N SER B 211 -28.367 72.702 38.482 1.00 38.42 N +ATOM 3380 CA SER B 211 -26.940 72.898 38.680 1.00 38.87 C +ATOM 3381 C SER B 211 -26.323 72.452 37.370 1.00 37.67 C +ATOM 3382 O SER B 211 -26.718 71.423 36.822 1.00 38.81 O +ATOM 3383 CB SER B 211 -26.426 72.017 39.822 1.00 39.44 C +ATOM 3384 OG SER B 211 -26.227 72.773 41.009 1.00 44.60 O +ATOM 3385 N VAL B 212 -25.404 73.247 36.833 1.00 37.32 N +ATOM 3386 CA VAL B 212 -24.757 72.888 35.573 1.00 36.75 C +ATOM 3387 C VAL B 212 -23.294 72.547 35.760 1.00 36.96 C +ATOM 3388 O VAL B 212 -22.652 72.995 36.709 1.00 37.26 O +ATOM 3389 CB VAL B 212 -24.856 74.010 34.510 1.00 36.22 C +ATOM 3390 CG1 VAL B 212 -26.293 74.209 34.095 1.00 36.34 C +ATOM 3391 CG2 VAL B 212 -24.251 75.307 35.033 1.00 34.10 C +ATOM 3392 N GLY B 213 -22.770 71.745 34.842 1.00 37.98 N +ATOM 3393 CA GLY B 213 -21.373 71.369 34.907 1.00 37.20 C +ATOM 3394 C GLY B 213 -21.009 70.308 33.901 1.00 35.85 C +ATOM 3395 O GLY B 213 -21.746 70.044 32.943 1.00 35.52 O +ATOM 3396 N PHE B 214 -19.858 69.694 34.135 1.00 36.72 N +ATOM 3397 CA PHE B 214 -19.364 68.638 33.270 1.00 37.67 C +ATOM 3398 C PHE B 214 -19.159 67.359 34.054 1.00 38.79 C +ATOM 3399 O PHE B 214 -19.127 67.361 35.286 1.00 39.13 O +ATOM 3400 CB PHE B 214 -18.028 69.027 32.653 1.00 36.33 C +ATOM 3401 CG PHE B 214 -18.046 70.344 31.947 1.00 36.26 C +ATOM 3402 CD1 PHE B 214 -18.378 70.421 30.605 1.00 34.87 C +ATOM 3403 CD2 PHE B 214 -17.689 71.503 32.616 1.00 36.24 C +ATOM 3404 CE1 PHE B 214 -18.354 71.637 29.936 1.00 33.43 C +ATOM 3405 CE2 PHE B 214 -17.662 72.721 31.953 1.00 37.68 C +ATOM 3406 CZ PHE B 214 -17.994 72.785 30.605 1.00 34.70 C +ATOM 3407 N SER B 215 -19.022 66.264 33.321 1.00 40.19 N +ATOM 3408 CA SER B 215 -18.783 64.961 33.913 1.00 42.54 C +ATOM 3409 C SER B 215 -18.194 64.028 32.856 1.00 45.65 C +ATOM 3410 O SER B 215 -18.247 64.307 31.652 1.00 44.84 O +ATOM 3411 CB SER B 215 -20.069 64.368 34.498 1.00 39.68 C +ATOM 3412 OG SER B 215 -20.973 63.992 33.483 1.00 39.48 O +ATOM 3413 N GLY B 216 -17.598 62.937 33.321 1.00 49.06 N +ATOM 3414 CA GLY B 216 -17.002 61.972 32.416 1.00 49.71 C +ATOM 3415 C GLY B 216 -16.521 60.749 33.168 1.00 50.39 C +ATOM 3416 O GLY B 216 -16.641 60.669 34.396 1.00 50.98 O +ATOM 3417 N GLY B 217 -15.968 59.794 32.429 1.00 50.86 N +ATOM 3418 CA GLY B 217 -15.473 58.583 33.048 1.00 50.99 C +ATOM 3419 C GLY B 217 -14.489 57.815 32.189 1.00 52.15 C +ATOM 3420 O GLY B 217 -14.242 58.163 31.027 1.00 50.94 O +ATOM 3421 N VAL B 218 -13.895 56.793 32.804 1.00 54.65 N +ATOM 3422 CA VAL B 218 -12.922 55.887 32.182 1.00 55.55 C +ATOM 3423 C VAL B 218 -13.185 54.536 32.857 1.00 57.42 C +ATOM 3424 O VAL B 218 -12.765 54.309 33.995 1.00 57.81 O +ATOM 3425 CB VAL B 218 -11.448 56.331 32.460 1.00 54.39 C +ATOM 3426 CG1 VAL B 218 -10.477 55.305 31.912 1.00 53.59 C +ATOM 3427 CG2 VAL B 218 -11.162 57.685 31.825 1.00 53.53 C +ATOM 3428 N GLY B 219 -13.910 53.660 32.165 1.00 59.36 N +ATOM 3429 CA GLY B 219 -14.261 52.361 32.727 1.00 62.88 C +ATOM 3430 C GLY B 219 -13.255 51.241 32.541 1.00 63.66 C +ATOM 3431 O GLY B 219 -13.513 50.088 32.930 1.00 65.41 O +ATOM 3432 N ASN B 220 -12.103 51.589 31.975 1.00 62.55 N +ATOM 3433 CA ASN B 220 -11.042 50.629 31.716 1.00 62.54 C +ATOM 3434 C ASN B 220 -9.708 51.346 31.518 1.00 59.98 C +ATOM 3435 O ASN B 220 -9.449 51.912 30.454 1.00 57.16 O +ATOM 3436 CB ASN B 220 -11.397 49.801 30.475 1.00 66.29 C +ATOM 3437 CG ASN B 220 -10.231 48.976 29.964 1.00 70.12 C +ATOM 3438 OD1 ASN B 220 -9.987 48.915 28.756 1.00 71.38 O +ATOM 3439 ND2 ASN B 220 -9.498 48.340 30.882 1.00 73.20 N +ATOM 3440 N ALA B 221 -8.854 51.282 32.536 1.00 60.24 N +ATOM 3441 CA ALA B 221 -7.542 51.931 32.499 1.00 60.50 C +ATOM 3442 C ALA B 221 -6.652 51.508 31.319 1.00 59.90 C +ATOM 3443 O ALA B 221 -5.653 52.175 31.011 1.00 58.08 O +ATOM 3444 CB ALA B 221 -6.815 51.716 33.820 1.00 61.64 C +ATOM 3445 N ALA B 222 -7.020 50.409 30.659 1.00 57.63 N +ATOM 3446 CA ALA B 222 -6.262 49.922 29.510 1.00 58.53 C +ATOM 3447 C ALA B 222 -6.425 50.877 28.329 1.00 59.62 C +ATOM 3448 O ALA B 222 -5.447 51.208 27.645 1.00 58.98 O +ATOM 3449 CB ALA B 222 -6.719 48.513 29.123 1.00 57.59 C +ATOM 3450 N GLU B 223 -7.661 51.324 28.105 1.00 60.18 N +ATOM 3451 CA GLU B 223 -7.960 52.243 27.013 1.00 61.35 C +ATOM 3452 C GLU B 223 -8.153 53.682 27.503 1.00 59.22 C +ATOM 3453 O GLU B 223 -9.142 54.342 27.181 1.00 60.25 O +ATOM 3454 CB GLU B 223 -9.186 51.760 26.237 1.00 65.83 C +ATOM 3455 CG GLU B 223 -8.950 50.486 25.434 1.00 73.69 C +ATOM 3456 CD GLU B 223 -10.135 50.136 24.543 1.00 80.18 C +ATOM 3457 OE1 GLU B 223 -11.167 49.662 25.085 1.00 83.60 O +ATOM 3458 OE2 GLU B 223 -10.037 50.346 23.306 1.00 82.92 O +ATOM 3459 N PHE B 224 -7.152 54.168 28.233 1.00 56.90 N +ATOM 3460 CA PHE B 224 -7.132 55.507 28.822 1.00 54.30 C +ATOM 3461 C PHE B 224 -7.101 56.702 27.865 1.00 53.41 C +ATOM 3462 O PHE B 224 -6.441 56.671 26.820 1.00 54.98 O +ATOM 3463 CB PHE B 224 -5.940 55.611 29.783 1.00 52.97 C +ATOM 3464 CG PHE B 224 -5.740 56.982 30.376 1.00 51.52 C +ATOM 3465 CD1 PHE B 224 -4.968 57.935 29.711 1.00 50.85 C +ATOM 3466 CD2 PHE B 224 -6.319 57.318 31.604 1.00 50.33 C +ATOM 3467 CE1 PHE B 224 -4.774 59.195 30.257 1.00 52.07 C +ATOM 3468 CE2 PHE B 224 -6.132 58.577 32.165 1.00 50.48 C +ATOM 3469 CZ PHE B 224 -5.360 59.520 31.492 1.00 52.94 C +ATOM 3470 N GLU B 225 -7.774 57.773 28.290 1.00 51.43 N +ATOM 3471 CA GLU B 225 -7.840 59.046 27.570 1.00 48.96 C +ATOM 3472 C GLU B 225 -8.210 60.125 28.581 1.00 48.59 C +ATOM 3473 O GLU B 225 -8.847 59.842 29.610 1.00 47.97 O +ATOM 3474 CB GLU B 225 -8.886 59.019 26.453 1.00 47.72 C +ATOM 3475 CG GLU B 225 -10.304 59.134 26.946 1.00 45.63 C +ATOM 3476 CD GLU B 225 -11.341 58.973 25.852 1.00 47.47 C +ATOM 3477 OE1 GLU B 225 -10.992 58.670 24.683 1.00 46.51 O +ATOM 3478 OE2 GLU B 225 -12.531 59.146 26.176 1.00 48.55 O +ATOM 3479 N THR B 226 -7.777 61.353 28.316 1.00 47.58 N +ATOM 3480 CA THR B 226 -8.102 62.454 29.211 1.00 46.69 C +ATOM 3481 C THR B 226 -9.460 63.055 28.871 1.00 47.25 C +ATOM 3482 O THR B 226 -10.044 62.764 27.822 1.00 47.57 O +ATOM 3483 CB THR B 226 -7.038 63.567 29.176 1.00 45.13 C +ATOM 3484 OG1 THR B 226 -6.798 63.981 27.821 1.00 41.39 O +ATOM 3485 CG2 THR B 226 -5.756 63.077 29.822 1.00 43.92 C +ATOM 3486 N HIS B 227 -9.989 63.835 29.808 1.00 47.43 N +ATOM 3487 CA HIS B 227 -11.266 64.518 29.634 1.00 45.58 C +ATOM 3488 C HIS B 227 -11.043 65.864 30.298 1.00 45.43 C +ATOM 3489 O HIS B 227 -11.522 66.144 31.407 1.00 45.34 O +ATOM 3490 CB HIS B 227 -12.383 63.721 30.291 1.00 43.37 C +ATOM 3491 CG HIS B 227 -12.564 62.362 29.696 1.00 43.30 C +ATOM 3492 ND1 HIS B 227 -13.275 62.155 28.535 1.00 44.70 N +ATOM 3493 CD2 HIS B 227 -12.097 61.150 30.074 1.00 42.53 C +ATOM 3494 CE1 HIS B 227 -13.240 60.869 28.222 1.00 41.80 C +ATOM 3495 NE2 HIS B 227 -12.531 60.240 29.141 1.00 44.49 N +ATOM 3496 N ASP B 228 -10.229 66.660 29.610 1.00 43.88 N +ATOM 3497 CA ASP B 228 -9.823 67.977 30.072 1.00 43.43 C +ATOM 3498 C ASP B 228 -10.572 69.124 29.424 1.00 41.23 C +ATOM 3499 O ASP B 228 -10.570 69.268 28.200 1.00 42.55 O +ATOM 3500 CB ASP B 228 -8.322 68.190 29.810 1.00 46.28 C +ATOM 3501 CG ASP B 228 -7.435 67.136 30.474 1.00 48.43 C +ATOM 3502 OD1 ASP B 228 -7.936 66.270 31.243 1.00 49.67 O +ATOM 3503 OD2 ASP B 228 -6.213 67.185 30.206 1.00 50.50 O +ATOM 3504 N VAL B 229 -11.210 69.940 30.253 1.00 37.96 N +ATOM 3505 CA VAL B 229 -11.916 71.115 29.769 1.00 35.72 C +ATOM 3506 C VAL B 229 -11.013 72.297 30.120 1.00 34.68 C +ATOM 3507 O VAL B 229 -10.541 72.417 31.252 1.00 32.46 O +ATOM 3508 CB VAL B 229 -13.353 71.218 30.351 1.00 34.58 C +ATOM 3509 CG1 VAL B 229 -13.482 70.387 31.588 1.00 36.82 C +ATOM 3510 CG2 VAL B 229 -13.733 72.654 30.622 1.00 34.88 C +ATOM 3511 N LEU B 230 -10.720 73.107 29.101 1.00 36.05 N +ATOM 3512 CA LEU B 230 -9.818 74.261 29.188 1.00 36.45 C +ATOM 3513 C LEU B 230 -10.401 75.604 29.568 1.00 37.05 C +ATOM 3514 O LEU B 230 -9.732 76.409 30.227 1.00 38.04 O +ATOM 3515 CB LEU B 230 -9.091 74.439 27.855 1.00 36.12 C +ATOM 3516 CG LEU B 230 -7.904 73.527 27.518 1.00 39.17 C +ATOM 3517 CD1 LEU B 230 -8.151 72.061 27.892 1.00 38.91 C +ATOM 3518 CD2 LEU B 230 -7.627 73.661 26.032 1.00 38.68 C +ATOM 3519 N SER B 231 -11.604 75.881 29.074 1.00 37.07 N +ATOM 3520 CA SER B 231 -12.267 77.153 29.336 1.00 36.47 C +ATOM 3521 C SER B 231 -13.776 76.951 29.333 1.00 36.25 C +ATOM 3522 O SER B 231 -14.274 76.000 28.712 1.00 36.22 O +ATOM 3523 CB SER B 231 -11.861 78.184 28.274 1.00 36.40 C +ATOM 3524 OG SER B 231 -12.242 77.756 26.969 1.00 39.05 O +ATOM 3525 N TRP B 232 -14.495 77.869 29.988 1.00 35.36 N +ATOM 3526 CA TRP B 232 -15.949 77.774 30.097 1.00 33.41 C +ATOM 3527 C TRP B 232 -16.689 79.092 30.250 1.00 33.27 C +ATOM 3528 O TRP B 232 -16.468 79.850 31.197 1.00 33.06 O +ATOM 3529 CB TRP B 232 -16.299 76.878 31.277 1.00 31.90 C +ATOM 3530 CG TRP B 232 -17.729 76.518 31.400 1.00 32.61 C +ATOM 3531 CD1 TRP B 232 -18.655 76.420 30.397 1.00 32.13 C +ATOM 3532 CD2 TRP B 232 -18.376 76.102 32.592 1.00 35.17 C +ATOM 3533 NE1 TRP B 232 -19.840 75.946 30.896 1.00 31.55 N +ATOM 3534 CE2 TRP B 232 -19.700 75.738 32.243 1.00 35.95 C +ATOM 3535 CE3 TRP B 232 -17.972 75.982 33.930 1.00 35.64 C +ATOM 3536 CZ2 TRP B 232 -20.623 75.266 33.195 1.00 38.18 C +ATOM 3537 CZ3 TRP B 232 -18.881 75.516 34.874 1.00 35.52 C +ATOM 3538 CH2 TRP B 232 -20.193 75.158 34.501 1.00 37.68 C +ATOM 3539 N TYR B 233 -17.608 79.327 29.322 1.00 34.01 N +ATOM 3540 CA TYR B 233 -18.432 80.516 29.334 1.00 32.30 C +ATOM 3541 C TYR B 233 -19.880 80.070 29.486 1.00 31.97 C +ATOM 3542 O TYR B 233 -20.334 79.144 28.805 1.00 29.96 O +ATOM 3543 CB TYR B 233 -18.282 81.270 28.025 1.00 34.86 C +ATOM 3544 CG TYR B 233 -19.240 82.425 27.925 1.00 40.32 C +ATOM 3545 CD1 TYR B 233 -18.963 83.628 28.573 1.00 43.48 C +ATOM 3546 CD2 TYR B 233 -20.446 82.308 27.227 1.00 40.15 C +ATOM 3547 CE1 TYR B 233 -19.857 84.686 28.539 1.00 44.79 C +ATOM 3548 CE2 TYR B 233 -21.350 83.361 27.190 1.00 43.20 C +ATOM 3549 CZ TYR B 233 -21.044 84.549 27.852 1.00 45.07 C +ATOM 3550 OH TYR B 233 -21.916 85.609 27.853 1.00 48.39 O +ATOM 3551 N PHE B 234 -20.608 80.726 30.378 1.00 30.74 N +ATOM 3552 CA PHE B 234 -22.003 80.380 30.571 1.00 31.51 C +ATOM 3553 C PHE B 234 -22.866 81.595 30.856 1.00 33.22 C +ATOM 3554 O PHE B 234 -22.518 82.457 31.664 1.00 34.45 O +ATOM 3555 CB PHE B 234 -22.172 79.357 31.696 1.00 30.42 C +ATOM 3556 CG PHE B 234 -23.575 78.850 31.840 1.00 28.98 C +ATOM 3557 CD1 PHE B 234 -23.997 77.744 31.118 1.00 31.52 C +ATOM 3558 CD2 PHE B 234 -24.492 79.505 32.654 1.00 28.76 C +ATOM 3559 CE1 PHE B 234 -25.322 77.289 31.197 1.00 33.01 C +ATOM 3560 CE2 PHE B 234 -25.816 79.062 32.743 1.00 30.96 C +ATOM 3561 CZ PHE B 234 -26.233 77.951 32.010 1.00 31.87 C +ATOM 3562 N THR B 235 -24.001 81.653 30.178 1.00 34.34 N +ATOM 3563 CA THR B 235 -24.943 82.735 30.368 1.00 34.34 C +ATOM 3564 C THR B 235 -26.338 82.160 30.246 1.00 35.09 C +ATOM 3565 O THR B 235 -26.612 81.341 29.369 1.00 34.39 O +ATOM 3566 CB THR B 235 -24.748 83.861 29.341 1.00 33.57 C +ATOM 3567 OG1 THR B 235 -25.570 84.976 29.702 1.00 34.02 O +ATOM 3568 CG2 THR B 235 -25.129 83.398 27.961 1.00 31.76 C +ATOM 3569 N SER B 236 -27.195 82.553 31.177 1.00 37.91 N +ATOM 3570 CA SER B 236 -28.582 82.114 31.222 1.00 38.59 C +ATOM 3571 C SER B 236 -29.451 83.336 31.418 1.00 40.76 C +ATOM 3572 O SER B 236 -29.010 84.341 31.971 1.00 41.05 O +ATOM 3573 CB SER B 236 -28.790 81.161 32.390 1.00 38.28 C +ATOM 3574 OG SER B 236 -29.958 81.494 33.118 1.00 41.94 O +ATOM 3575 N ASN B 237 -30.702 83.235 31.004 1.00 44.39 N +ATOM 3576 CA ASN B 237 -31.617 84.352 31.155 1.00 48.56 C +ATOM 3577 C ASN B 237 -33.079 83.955 31.017 1.00 50.23 C +ATOM 3578 O ASN B 237 -33.458 83.305 30.042 1.00 51.43 O +ATOM 3579 CB ASN B 237 -31.272 85.435 30.148 1.00 53.10 C +ATOM 3580 CG ASN B 237 -32.216 86.612 30.220 1.00 58.03 C +ATOM 3581 OD1 ASN B 237 -33.150 86.703 29.424 1.00 62.28 O +ATOM 3582 ND2 ASN B 237 -31.986 87.519 31.178 1.00 58.05 N +ATOM 3583 N LEU B 238 -33.888 84.370 31.997 1.00 52.10 N +ATOM 3584 CA LEU B 238 -35.328 84.087 32.054 1.00 52.81 C +ATOM 3585 C LEU B 238 -36.217 84.961 31.160 1.00 54.99 C +ATOM 3586 O LEU B 238 -36.478 86.130 31.485 1.00 57.98 O +ATOM 3587 CB LEU B 238 -35.811 84.195 33.496 1.00 49.37 C +ATOM 3588 CG LEU B 238 -35.741 82.886 34.263 1.00 49.21 C +ATOM 3589 CD1 LEU B 238 -36.049 83.112 35.722 1.00 50.29 C +ATOM 3590 CD2 LEU B 238 -36.730 81.918 33.658 1.00 49.25 C +ATOM 3591 N GLU B 239 -36.725 84.378 30.073 1.00 52.71 N +TER 3592 GLU B 239 +HETATM 3593 C1 NAG C 1 -32.314 86.676 -17.512 0.50 40.55 C +HETATM 3594 C2 NAG C 1 -32.267 85.331 -16.801 0.50 38.92 C +HETATM 3595 C3 NAG C 1 -31.401 85.426 -15.519 0.50 38.92 C +HETATM 3596 C4 NAG C 1 -30.018 85.996 -15.893 0.50 39.48 C +HETATM 3597 C5 NAG C 1 -30.179 87.244 -16.720 0.50 40.95 C +HETATM 3598 C6 NAG C 1 -28.843 87.761 -17.172 0.50 40.40 C +HETATM 3599 C7 NAG C 1 -34.053 83.694 -16.927 0.50 38.81 C +HETATM 3600 C8 NAG C 1 -35.482 83.315 -16.579 0.50 37.52 C +HETATM 3601 N2 NAG C 1 -33.618 84.882 -16.504 0.50 39.15 N +HETATM 3602 O1 NAG C 1 -33.061 86.580 -18.668 0.50 43.28 O +HETATM 3603 O3 NAG C 1 -31.300 84.139 -14.917 0.50 38.46 O +HETATM 3604 O4 NAG C 1 -29.302 86.520 -14.770 0.50 39.18 O +HETATM 3605 O5 NAG C 1 -30.993 87.010 -17.879 0.50 39.83 O +HETATM 3606 O6 NAG C 1 -28.277 86.903 -18.144 0.50 41.36 O +HETATM 3607 O7 NAG C 1 -33.345 82.901 -17.556 0.50 38.33 O +HETATM 3608 C1 NAG C 2 -28.701 85.951 -13.705 0.50 37.52 C +HETATM 3609 C2 NAG C 2 -27.758 86.912 -13.011 0.50 37.86 C +HETATM 3610 C3 NAG C 2 -26.905 86.071 -12.095 0.50 36.30 C +HETATM 3611 C4 NAG C 2 -27.777 85.183 -11.205 0.50 35.75 C +HETATM 3612 C5 NAG C 2 -28.845 84.448 -11.996 0.50 34.83 C +HETATM 3613 C6 NAG C 2 -29.784 83.719 -11.106 0.50 34.00 C +HETATM 3614 C7 NAG C 2 -26.878 88.920 -13.982 0.50 42.46 C +HETATM 3615 C8 NAG C 2 -25.922 89.624 -14.952 0.50 42.72 C +HETATM 3616 N2 NAG C 2 -26.896 87.593 -13.966 0.50 40.70 N +HETATM 3617 O3 NAG C 2 -26.119 86.920 -11.292 0.50 34.15 O +HETATM 3618 O4 NAG C 2 -26.954 84.247 -10.535 0.50 36.68 O +HETATM 3619 O5 NAG C 2 -29.602 85.373 -12.793 0.50 36.92 O +HETATM 3620 O6 NAG C 2 -30.623 84.608 -10.410 0.50 32.70 O +HETATM 3621 O7 NAG C 2 -27.662 89.594 -13.328 0.50 42.51 O +HETATM 3622 C1 NAG D 1 -13.279 45.201 32.861 0.50 39.67 C +HETATM 3623 C2 NAG D 1 -13.290 45.678 31.411 0.50 39.95 C +HETATM 3624 C3 NAG D 1 -14.132 46.975 31.301 0.50 39.83 C +HETATM 3625 C4 NAG D 1 -15.537 46.642 31.893 0.50 39.61 C +HETATM 3626 C5 NAG D 1 -15.413 46.094 33.292 0.50 40.16 C +HETATM 3627 C6 NAG D 1 -16.748 45.727 33.864 0.50 38.97 C +HETATM 3628 C7 NAG D 1 -11.481 45.207 29.878 0.50 36.84 C +HETATM 3629 C8 NAG D 1 -10.043 45.482 29.466 0.50 36.12 C +HETATM 3630 N2 NAG D 1 -11.939 45.876 30.936 0.50 38.80 N +HETATM 3631 O1 NAG D 1 -12.540 44.025 32.978 0.50 43.38 O +HETATM 3632 O3 NAG D 1 -14.282 47.307 29.926 0.50 39.42 O +HETATM 3633 O4 NAG D 1 -16.573 47.675 31.894 0.50 39.01 O +HETATM 3634 O5 NAG D 1 -14.610 44.920 33.311 0.50 39.16 O +HETATM 3635 O6 NAG D 1 -17.272 44.639 33.157 0.50 41.81 O +HETATM 3636 O7 NAG D 1 -12.164 44.425 29.227 0.50 34.53 O +HETATM 3637 C1 NAG D 2 -16.527 49.046 31.831 0.50 38.43 C +HETATM 3638 C2 NAG D 2 -17.778 49.772 32.309 0.50 38.49 C +HETATM 3639 C3 NAG D 2 -18.610 50.407 31.223 0.50 37.18 C +HETATM 3640 C4 NAG D 2 -17.720 51.109 30.204 0.50 36.00 C +HETATM 3641 C5 NAG D 2 -16.689 50.140 29.650 0.50 34.86 C +HETATM 3642 C6 NAG D 2 -15.772 50.912 28.727 0.50 33.50 C +HETATM 3643 C7 NAG D 2 -18.672 49.104 34.407 0.50 42.00 C +HETATM 3644 C8 NAG D 2 -19.616 48.286 35.253 0.50 41.69 C +HETATM 3645 N2 NAG D 2 -18.633 48.901 33.087 0.50 39.97 N +HETATM 3646 O3 NAG D 2 -19.433 51.377 31.858 0.50 35.66 O +HETATM 3647 O4 NAG D 2 -18.538 51.571 29.156 0.50 36.68 O +HETATM 3648 O5 NAG D 2 -15.854 49.578 30.696 0.50 37.38 O +HETATM 3649 O6 NAG D 2 -14.925 51.759 29.470 0.50 33.10 O +HETATM 3650 O7 NAG D 2 -17.879 49.880 34.956 0.50 42.89 O +HETATM 3651 MN MN A 301 -21.408 80.273 -3.837 1.00 30.97 MN +HETATM 3652 CA CA A 302 -24.813 81.543 -6.493 1.00 57.22 CA +HETATM 3653 C1 NAG A 401 -16.029 97.046 -9.794 1.00 77.19 C +HETATM 3654 C2 NAG A 401 -16.013 98.002 -11.010 1.00 82.15 C +HETATM 3655 C3 NAG A 401 -14.796 98.956 -10.853 1.00 82.88 C +HETATM 3656 C4 NAG A 401 -15.038 99.779 -9.591 1.00 83.22 C +HETATM 3657 C5 NAG A 401 -15.226 98.845 -8.371 1.00 82.93 C +HETATM 3658 C6 NAG A 401 -15.678 99.643 -7.149 1.00 82.07 C +HETATM 3659 C7 NAG A 401 -16.688 97.772 -13.327 1.00 88.62 C +HETATM 3660 C8 NAG A 401 -16.607 96.975 -14.619 1.00 86.41 C +HETATM 3661 N2 NAG A 401 -15.996 97.292 -12.282 1.00 87.65 N +HETATM 3662 O3 NAG A 401 -14.634 99.824 -11.984 1.00 79.76 O +HETATM 3663 O4 NAG A 401 -13.947 100.675 -9.364 1.00 80.51 O +HETATM 3664 O5 NAG A 401 -16.250 97.831 -8.611 1.00 81.06 O +HETATM 3665 O6 NAG A 401 -16.977 100.210 -7.343 1.00 82.03 O +HETATM 3666 O7 NAG A 401 -17.385 98.803 -13.269 1.00 89.68 O +HETATM 3667 MN MN B 301 -24.097 57.499 23.802 1.00 38.25 MN +HETATM 3668 CA CA B 302 -20.600 55.103 25.587 1.00 52.94 CA +CONECT 810 3653 +CONECT 911 3651 +CONECT 929 3652 +CONECT 930 3651 3652 +CONECT 941 3652 +CONECT 997 3652 +CONECT 1026 3651 +CONECT 1027 3652 +CONECT 1072 3651 +CONECT 1386 3182 +CONECT 2707 3667 +CONECT 2725 3668 +CONECT 2726 3667 3668 +CONECT 2737 3668 +CONECT 2793 3668 +CONECT 2822 3667 +CONECT 2823 3668 +CONECT 2868 3667 +CONECT 3182 1386 +CONECT 3593 3594 3602 3605 +CONECT 3594 3593 3595 3601 +CONECT 3595 3594 3596 3603 +CONECT 3596 3595 3597 3604 +CONECT 3597 3596 3598 3605 +CONECT 3598 3597 3606 +CONECT 3599 3600 3601 3607 +CONECT 3600 3599 +CONECT 3601 3594 3599 +CONECT 3602 3593 +CONECT 3603 3595 +CONECT 3604 3596 3608 +CONECT 3605 3593 3597 +CONECT 3606 3598 +CONECT 3607 3599 +CONECT 3608 3604 3609 3619 +CONECT 3609 3608 3610 3616 +CONECT 3610 3609 3611 3617 +CONECT 3611 3610 3612 3618 +CONECT 3612 3611 3613 3619 +CONECT 3613 3612 3620 +CONECT 3614 3615 3616 3621 +CONECT 3615 3614 +CONECT 3616 3609 3614 +CONECT 3617 3610 +CONECT 3618 3611 +CONECT 3619 3608 3612 +CONECT 3620 3613 +CONECT 3621 3614 +CONECT 3622 3623 3631 3634 +CONECT 3623 3622 3624 3630 +CONECT 3624 3623 3625 3632 +CONECT 3625 3624 3626 3633 +CONECT 3626 3625 3627 3634 +CONECT 3627 3626 3635 +CONECT 3628 3629 3630 3636 +CONECT 3629 3628 +CONECT 3630 3623 3628 +CONECT 3631 3622 +CONECT 3632 3624 +CONECT 3633 3625 3637 +CONECT 3634 3622 3626 +CONECT 3635 3627 +CONECT 3636 3628 +CONECT 3637 3633 3638 3648 +CONECT 3638 3637 3639 3645 +CONECT 3639 3638 3640 3646 +CONECT 3640 3639 3641 3647 +CONECT 3641 3640 3642 3648 +CONECT 3642 3641 3649 +CONECT 3643 3644 3645 3650 +CONECT 3644 3643 +CONECT 3645 3638 3643 +CONECT 3646 3639 +CONECT 3647 3640 +CONECT 3648 3637 3641 +CONECT 3649 3642 +CONECT 3650 3643 +CONECT 3651 911 930 1026 1072 +CONECT 3652 929 930 941 997 +CONECT 3652 1027 +CONECT 3653 810 3654 3664 +CONECT 3654 3653 3655 3661 +CONECT 3655 3654 3656 3662 +CONECT 3656 3655 3657 3663 +CONECT 3657 3656 3658 3664 +CONECT 3658 3657 3665 +CONECT 3659 3660 3661 3666 +CONECT 3660 3659 +CONECT 3661 3654 3659 +CONECT 3662 3655 +CONECT 3663 3656 +CONECT 3664 3653 3657 +CONECT 3665 3658 +CONECT 3666 3659 +CONECT 3667 2707 2726 2822 2868 +CONECT 3668 2725 2726 2737 2793 +CONECT 3668 2823 +MASTER 343 0 9 8 26 0 0 6 3666 2 97 38 +END diff --git a/test/Test_PrepareForLeap/4zzw.cpptraj.pdb.save b/test/Test_PrepareForLeap/4zzw.cpptraj.pdb.save new file mode 100644 index 0000000000..8b3ac916df --- /dev/null +++ b/test/Test_PrepareForLeap/4zzw.cpptraj.pdb.save @@ -0,0 +1,3375 @@ +CRYST1 42.640 81.820 55.030 90.00 109.63 90.00 1 +ATOM 1 N PCA A 1 6.798 2.766 36.524 1.00 8.18 N +ATOM 2 CA PCA A 1 5.632 2.866 37.385 1.00 8.34 C +ATOM 3 CB PCA A 1 4.454 2.891 36.415 1.00 8.28 C +ATOM 4 CG PCA A 1 5.000 2.434 35.067 1.00 8.30 C +ATOM 5 CD PCA A 1 6.489 2.450 35.268 1.00 8.36 C +ATOM 6 OE PCA A 1 7.280 2.212 34.375 1.00 8.52 O +ATOM 7 C PCA A 1 5.492 1.724 38.348 1.00 8.46 C +ATOM 8 O PCA A 1 5.877 0.587 38.044 1.00 8.28 O +ATOM 9 N GLN A 2 4.930 2.023 39.512 1.00 8.81 N +ATOM 10 CA GLN A 2 4.736 1.037 40.565 1.00 9.23 C +ATOM 11 C GLN A 2 3.396 0.328 40.418 1.00 9.17 C +ATOM 12 O GLN A 2 2.553 0.727 39.615 1.00 8.98 O +ATOM 13 CB GLN A 2 4.832 1.711 41.938 1.00 9.68 C +ATOM 14 CG GLN A 2 6.119 2.503 42.126 1.00 10.27 C +ATOM 15 CD GLN A 2 7.343 1.667 41.838 1.00 10.92 C +ATOM 16 OE1 GLN A 2 7.546 0.628 42.467 1.00 12.23 O +ATOM 17 NE2 GLN A 2 8.167 2.113 40.890 1.00 11.19 N +ATOM 18 N ILE A 3 3.226 -0.737 41.195 1.00 9.25 N +ATOM 19 CA ILE A 3 1.984 -1.501 41.233 1.00 9.53 C +ATOM 20 C ILE A 3 1.105 -0.912 42.319 1.00 9.93 C +ATOM 21 O ILE A 3 1.481 -0.905 43.487 1.00 9.95 O +ATOM 22 CB ILE A 3 2.253 -2.997 41.517 1.00 9.39 C +ATOM 23 CG1 ILE A 3 2.977 -3.634 40.324 1.00 9.41 C +ATOM 24 CG2 ILE A 3 0.958 -3.751 41.805 1.00 9.35 C +ATOM 25 CD1 ILE A 3 3.534 -5.020 40.597 1.00 9.46 C +ATOM 26 N GLY A 4 -0.059 -0.402 41.928 1.00 10.43 N +ATOM 27 CA GLY A 4 -1.038 0.096 42.887 1.00 11.06 C +ATOM 28 C GLY A 4 -1.757 -1.069 43.532 1.00 11.76 C +ATOM 29 O GLY A 4 -1.959 -2.101 42.897 1.00 11.91 O +ATOM 30 N THR A 5 -2.133 -0.919 44.798 1.00 12.16 N +ATOM 31 CA THR A 5 -2.761 -2.017 45.529 1.00 12.98 C +ATOM 32 C THR A 5 -4.152 -1.656 46.054 1.00 12.60 C +ATOM 33 O THR A 5 -4.742 -2.420 46.821 1.00 12.93 O +ATOM 34 CB THR A 5 -1.857 -2.473 46.686 1.00 13.56 C +ATOM 35 OG1 THR A 5 -1.605 -1.365 47.552 1.00 14.84 O +ATOM 36 CG2 THR A 5 -0.524 -2.999 46.143 1.00 14.05 C +ATOM 37 N LEU A 6 -4.692 -0.520 45.619 1.00 12.18 N +ATOM 38 CA LEU A 6 -6.012 -0.081 46.085 1.00 11.92 C +ATOM 39 C LEU A 6 -7.170 -0.773 45.368 1.00 11.53 C +ATOM 40 O LEU A 6 -8.262 -0.890 45.934 1.00 11.18 O +ATOM 41 CB LEU A 6 -6.153 1.438 45.960 1.00 12.03 C +ATOM 42 CG LEU A 6 -5.058 2.259 46.645 1.00 12.22 C +ATOM 43 CD1 LEU A 6 -5.330 3.745 46.460 1.00 12.27 C +ATOM 44 CD2 LEU A 6 -4.964 1.901 48.119 1.00 12.49 C +ATOM 45 N THR A 7 -6.932 -1.230 44.135 1.00 11.34 N +ATOM 46 CA THR A 7 -7.954 -1.886 43.314 1.00 11.24 C +ATOM 47 C THR A 7 -7.337 -3.097 42.623 1.00 10.85 C +ATOM 48 O THR A 7 -6.313 -2.965 41.955 1.00 11.11 O +ATOM 49 CB THR A 7 -8.499 -0.941 42.218 1.00 11.66 C +ATOM 50 OG1 THR A 7 -9.066 0.234 42.819 1.00 11.85 O +ATOM 51 CG2 THR A 7 -9.562 -1.650 41.353 1.00 11.98 C +ATOM 52 N ATHR A 8 -7.970 -4.259 42.775 0.50 10.65 N +ATOM 53 CA ATHR A 8 -7.542 -5.492 42.110 0.50 10.48 C +ATOM 54 C ATHR A 8 -7.477 -5.316 40.595 0.50 10.21 C +ATOM 55 O ATHR A 8 -8.334 -4.647 40.013 0.50 10.08 O +ATOM 56 CB ATHR A 8 -8.534 -6.637 42.400 0.50 10.66 C +ATOM 57 OG1ATHR A 8 -8.754 -6.742 43.811 0.50 10.96 O +ATOM 58 CG2ATHR A 8 -8.012 -7.959 41.869 0.50 10.81 C +ATOM 59 N GLU A 9 -6.461 -5.906 39.964 1.00 9.86 N +ATOM 60 CA GLU A 9 -6.366 -5.917 38.506 1.00 9.85 C +ATOM 61 C GLU A 9 -6.692 -7.325 38.048 1.00 10.00 C +ATOM 62 O GLU A 9 -5.909 -8.253 38.248 1.00 10.18 O +ATOM 63 CB GLU A 9 -4.971 -5.490 38.043 1.00 9.63 C +ATOM 64 CG GLU A 9 -4.712 -5.627 36.540 1.00 9.37 C +ATOM 65 CD GLU A 9 -5.593 -4.751 35.659 1.00 9.35 C +ATOM 66 OE1 GLU A 9 -6.356 -3.914 36.175 1.00 9.12 O +ATOM 67 OE2 GLU A 9 -5.494 -4.870 34.416 1.00 9.02 O +ATOM 68 N THR A 10 -7.871 -7.478 37.459 1.00 10.22 N +ATOM 69 CA THR A 10 -8.318 -8.752 36.924 1.00 10.61 C +ATOM 70 C THR A 10 -8.513 -8.593 35.426 1.00 10.45 C +ATOM 71 O THR A 10 -9.354 -7.816 34.986 1.00 10.54 O +ATOM 72 CB THR A 10 -9.634 -9.209 37.581 1.00 11.07 C +ATOM 73 OG1 THR A 10 -9.434 -9.349 38.992 1.00 11.75 O +ATOM 74 CG2 THR A 10 -10.092 -10.539 37.006 1.00 11.41 C +ATOM 75 N HIS A 11 -7.730 -9.330 34.651 1.00 10.12 N +ATOM 76 CA HIS A 11 -7.763 -9.221 33.191 1.00 10.03 C +ATOM 77 C HIS A 11 -8.928 -10.024 32.622 1.00 10.07 C +ATOM 78 O HIS A 11 -8.997 -11.233 32.845 1.00 10.57 O +ATOM 79 CB HIS A 11 -6.461 -9.744 32.608 1.00 9.83 C +ATOM 80 CG HIS A 11 -5.252 -9.021 33.099 1.00 9.72 C +ATOM 81 ND1 HIS A 11 -4.176 -9.669 33.663 1.00 9.91 N +ATOM 82 CD2 HIS A 11 -4.960 -7.700 33.140 1.00 9.62 C +ATOM 83 CE1 HIS A 11 -3.262 -8.781 34.009 1.00 9.77 C +ATOM 84 NE2 HIS A 11 -3.716 -7.578 33.708 1.00 9.69 N +ATOM 85 N PRO A 12 -9.839 -9.369 31.877 1.00 10.20 N +ATOM 86 CA PRO A 12 -10.950 -10.134 31.301 1.00 10.41 C +ATOM 87 C PRO A 12 -10.457 -11.215 30.339 1.00 10.60 C +ATOM 88 O PRO A 12 -9.476 -10.998 29.622 1.00 10.24 O +ATOM 89 CB PRO A 12 -11.757 -9.083 30.533 1.00 10.29 C +ATOM 90 CG PRO A 12 -11.349 -7.764 31.089 1.00 10.31 C +ATOM 91 CD PRO A 12 -9.951 -7.926 31.594 1.00 10.14 C +ATOM 92 N PRO A 13 -11.138 -12.372 30.311 1.00 10.94 N +ATOM 93 CA PRO A 13 -10.694 -13.468 29.467 1.00 11.23 C +ATOM 94 C PRO A 13 -11.031 -13.253 27.990 1.00 11.19 C +ATOM 95 O PRO A 13 -12.095 -12.722 27.658 1.00 11.62 O +ATOM 96 CB PRO A 13 -11.479 -14.655 30.023 1.00 11.29 C +ATOM 97 CG PRO A 13 -12.755 -14.052 30.485 1.00 11.33 C +ATOM 98 CD PRO A 13 -12.373 -12.712 31.047 1.00 11.29 C +ATOM 99 N LEU A 14 -10.126 -13.672 27.116 1.00 11.13 N +ATOM 100 CA LEU A 14 -10.401 -13.699 25.688 1.00 11.44 C +ATOM 101 C LEU A 14 -9.694 -14.900 25.080 1.00 11.65 C +ATOM 102 O LEU A 14 -8.473 -15.005 25.142 1.00 11.90 O +ATOM 103 CB LEU A 14 -9.925 -12.407 25.025 1.00 11.39 C +ATOM 104 CG LEU A 14 -10.204 -12.272 23.527 1.00 11.40 C +ATOM 105 CD1 LEU A 14 -11.701 -12.255 23.250 1.00 11.52 C +ATOM 106 CD2 LEU A 14 -9.533 -11.023 22.967 1.00 11.48 C +ATOM 107 N ATHR A 15 -10.457 -15.833 24.523 0.50 11.97 N +ATOM 108 CA ATHR A 15 -9.849 -16.993 23.888 0.50 12.34 C +ATOM 109 C ATHR A 15 -9.721 -16.750 22.396 0.50 12.30 C +ATOM 110 O ATHR A 15 -10.566 -16.100 21.780 0.50 12.32 O +ATOM 111 CB ATHR A 15 -10.632 -18.291 24.158 0.50 12.76 C +ATOM 112 OG1ATHR A 15 -10.275 -19.287 23.188 0.50 13.28 O +ATOM 113 CG2ATHR A 15 -12.089 -18.032 24.078 0.50 12.94 C +ATOM 114 N TRP A 16 -8.641 -17.280 21.840 1.00 12.11 N +ATOM 115 CA TRP A 16 -8.306 -17.151 20.421 1.00 12.21 C +ATOM 116 C TRP A 16 -7.742 -18.490 19.961 1.00 12.57 C +ATOM 117 O TRP A 16 -7.405 -19.342 20.786 1.00 12.70 O +ATOM 118 CB TRP A 16 -7.302 -16.018 20.200 1.00 12.23 C +ATOM 119 CG TRP A 16 -6.045 -16.173 20.978 1.00 12.34 C +ATOM 120 CD1 TRP A 16 -5.861 -15.910 22.307 1.00 12.41 C +ATOM 121 CD2 TRP A 16 -4.786 -16.634 20.483 1.00 12.35 C +ATOM 122 NE1 TRP A 16 -4.566 -16.177 22.666 1.00 12.45 N +ATOM 123 CE2 TRP A 16 -3.884 -16.625 21.567 1.00 12.41 C +ATOM 124 CE3 TRP A 16 -4.332 -17.057 19.229 1.00 12.39 C +ATOM 125 CZ2 TRP A 16 -2.557 -17.024 21.435 1.00 12.48 C +ATOM 126 CZ3 TRP A 16 -3.015 -17.452 19.103 1.00 12.49 C +ATOM 127 CH2 TRP A 16 -2.142 -17.432 20.198 1.00 12.59 C +ATOM 128 N GLN A 17 -7.643 -18.682 18.654 1.00 12.36 N +ATOM 129 CA GLN A 17 -7.361 -20.006 18.122 1.00 12.74 C +ATOM 130 C GLN A 17 -6.089 -20.058 17.310 1.00 12.46 C +ATOM 131 O GLN A 17 -5.743 -19.100 16.619 1.00 11.82 O +ATOM 132 CB GLN A 17 -8.532 -20.474 17.263 1.00 13.55 C +ATOM 133 CG GLN A 17 -9.802 -20.671 18.068 1.00 14.45 C +ATOM 134 CD GLN A 17 -11.033 -20.725 17.197 1.00 15.47 C +ATOM 135 OE1 GLN A 17 -11.957 -19.921 17.355 1.00 17.42 O +ATOM 136 NE2 GLN A 17 -11.048 -21.654 16.258 1.00 15.85 N +ATOM 137 N ATHR A 18 -5.400 -21.193 17.406 0.50 12.35 N +ATOM 138 CA ATHR A 18 -4.259 -21.507 16.564 0.50 12.53 C +ATOM 139 C ATHR A 18 -4.695 -22.649 15.656 0.50 12.60 C +ATOM 140 O ATHR A 18 -5.234 -23.645 16.137 0.50 12.44 O +ATOM 141 CB ATHR A 18 -3.056 -21.960 17.411 0.50 12.65 C +ATOM 142 OG1ATHR A 18 -2.751 -20.958 18.391 0.50 12.83 O +ATOM 143 CG2ATHR A 18 -1.836 -22.208 16.535 0.50 12.73 C +ATOM 144 N CYX A 19 -4.485 -22.498 14.352 1.00 12.74 N +ATOM 145 CA CYX A 19 -4.953 -23.485 13.376 1.00 13.18 C +ATOM 146 C CYX A 19 -3.812 -24.188 12.655 1.00 13.76 C +ATOM 147 O CYX A 19 -2.726 -23.626 12.500 1.00 13.56 O +ATOM 148 CB CYX A 19 -5.889 -22.826 12.365 1.00 13.37 C +ATOM 149 SG CYX A 19 -7.287 -21.975 13.135 1.00 13.54 S +ATOM 150 N THR A 20 -4.078 -25.424 12.231 1.00 14.41 N +ATOM 151 CA THR A 20 -3.137 -26.216 11.438 1.00 15.41 C +ATOM 152 C THR A 20 -3.381 -25.966 9.960 1.00 15.04 C +ATOM 153 O THR A 20 -4.403 -25.399 9.586 1.00 14.77 O +ATOM 154 CB THR A 20 -3.311 -27.731 11.672 1.00 16.33 C +ATOM 155 OG1 THR A 20 -4.536 -28.178 11.069 1.00 17.99 O +ATOM 156 CG2 THR A 20 -3.316 -28.065 13.147 1.00 16.94 C +ATOM 157 N SER A 21 -2.461 -26.425 9.116 1.00 15.19 N +ATOM 158 CA SER A 21 -2.579 -26.247 7.667 1.00 15.28 C +ATOM 159 C SER A 21 -3.917 -26.747 7.113 1.00 15.23 C +ATOM 160 O SER A 21 -4.460 -26.163 6.177 1.00 15.54 O +ATOM 161 CB SER A 21 -1.428 -26.955 6.951 1.00 15.59 C +ATOM 162 OG SER A 21 -0.184 -26.361 7.279 1.00 15.69 O +ATOM 163 N GLY A 22 -4.444 -27.821 7.699 1.00 14.98 N +ATOM 164 CA GLY A 22 -5.700 -28.419 7.255 1.00 15.07 C +ATOM 165 C GLY A 22 -6.969 -27.769 7.768 1.00 15.02 C +ATOM 166 O GLY A 22 -8.064 -28.242 7.482 1.00 15.31 O +ATOM 167 N GLY A 23 -6.839 -26.688 8.529 1.00 14.94 N +ATOM 168 CA GLY A 23 -8.012 -25.978 9.026 1.00 14.96 C +ATOM 169 C GLY A 23 -8.575 -26.414 10.369 1.00 14.91 C +ATOM 170 O GLY A 23 -9.637 -25.926 10.773 1.00 15.31 O +ATOM 171 N ASER A 24 -7.882 -27.318 11.054 0.50 14.86 N +ATOM 172 CA ASER A 24 -8.268 -27.722 12.397 0.50 14.90 C +ATOM 173 C ASER A 24 -7.619 -26.761 13.383 0.50 14.69 C +ATOM 174 O ASER A 24 -6.433 -26.450 13.262 0.50 14.85 O +ATOM 175 CB ASER A 24 -7.823 -29.156 12.669 0.50 15.18 C +ATOM 176 OG ASER A 24 -8.267 -30.019 11.635 0.50 15.48 O +ATOM 177 N CYX A 25 -8.396 -26.292 14.354 1.00 14.38 N +ATOM 178 CA CYX A 25 -7.923 -25.280 15.298 1.00 14.11 C +ATOM 179 C CYX A 25 -8.094 -25.717 16.743 1.00 13.75 C +ATOM 180 O CYX A 25 -9.003 -26.483 17.073 1.00 13.67 O +ATOM 181 CB CYX A 25 -8.650 -23.957 15.065 1.00 14.19 C +ATOM 182 SG CYX A 25 -8.726 -23.424 13.337 1.00 14.23 S +ATOM 183 N THR A 26 -7.189 -25.228 17.586 1.00 13.50 N +ATOM 184 CA THR A 26 -7.275 -25.408 19.027 1.00 13.70 C +ATOM 185 C THR A 26 -7.319 -24.042 19.692 1.00 13.29 C +ATOM 186 O THR A 26 -6.869 -23.042 19.125 1.00 12.77 O +ATOM 187 CB THR A 26 -6.080 -26.199 19.585 1.00 14.27 C +ATOM 188 OG1 THR A 26 -4.857 -25.602 19.141 1.00 14.93 O +ATOM 189 CG2 THR A 26 -6.145 -27.647 19.133 1.00 14.63 C +ATOM 190 N THR A 27 -7.854 -24.016 20.904 1.00 13.01 N +ATOM 191 CA THR A 27 -8.085 -22.772 21.619 1.00 13.42 C +ATOM 192 C THR A 27 -6.945 -22.421 22.563 1.00 13.94 C +ATOM 193 O THR A 27 -6.272 -23.293 23.116 1.00 14.20 O +ATOM 194 CB THR A 27 -9.369 -22.858 22.450 1.00 13.53 C +ATOM 195 OG1 THR A 27 -9.257 -23.961 23.356 1.00 13.81 O +ATOM 196 CG2 THR A 27 -10.581 -23.055 21.552 1.00 13.70 C +ATOM 197 N ASN A 28 -6.743 -21.119 22.723 1.00 13.99 N +ATOM 198 CA ASN A 28 -5.795 -20.558 23.666 1.00 14.34 C +ATOM 199 C ASN A 28 -6.570 -19.619 24.569 1.00 14.20 C +ATOM 200 O ASN A 28 -7.245 -18.723 24.086 1.00 14.16 O +ATOM 201 CB ASN A 28 -4.724 -19.766 22.918 1.00 14.93 C +ATOM 202 CG ASN A 28 -4.034 -20.584 21.847 1.00 15.52 C +ATOM 203 OD1 ASN A 28 -4.260 -20.384 20.651 1.00 16.94 O +ATOM 204 ND2 ASN A 28 -3.203 -21.522 22.268 1.00 16.00 N +ATOM 205 N ASN A 29 -6.492 -19.822 25.876 1.00 14.18 N +ATOM 206 CA ASN A 29 -7.198 -18.955 26.806 1.00 14.22 C +ATOM 207 C ASN A 29 -6.317 -17.789 27.225 1.00 13.66 C +ATOM 208 O ASN A 29 -5.530 -17.889 28.167 1.00 14.66 O +ATOM 209 CB ASN A 29 -7.695 -19.758 28.007 1.00 15.01 C +ATOM 210 CG ASN A 29 -8.769 -20.762 27.622 1.00 15.76 C +ATOM 211 OD1 ASN A 29 -9.685 -20.450 26.860 1.00 16.72 O +ATOM 212 ND2 ASN A 29 -8.656 -21.974 28.138 1.00 16.31 N +ATOM 213 N GLY A 30 -6.443 -16.691 26.488 1.00 12.44 N +ATOM 214 CA GLY A 30 -5.703 -15.474 26.769 1.00 11.56 C +ATOM 215 C GLY A 30 -6.519 -14.537 27.625 1.00 10.87 C +ATOM 216 O GLY A 30 -7.609 -14.886 28.096 1.00 10.79 O +ATOM 217 N ALYS A 31 -5.996 -13.338 27.847 0.50 10.47 N +ATOM 218 CA ALYS A 31 -6.727 -12.308 28.569 0.50 10.23 C +ATOM 219 C ALYS A 31 -6.352 -10.971 27.980 0.50 9.72 C +ATOM 220 O ALYS A 31 -5.355 -10.861 27.269 0.50 9.60 O +ATOM 221 CB ALYS A 31 -6.384 -12.321 30.060 0.50 10.47 C +ATOM 222 CG ALYS A 31 -6.701 -13.624 30.776 0.50 10.78 C +ATOM 223 CD ALYS A 31 -6.311 -13.545 32.237 0.50 11.03 C +ATOM 224 CE ALYS A 31 -6.492 -14.877 32.940 0.50 11.25 C +ATOM 225 NZ ALYS A 31 -5.639 -15.949 32.356 0.50 11.28 N +ATOM 226 N AVAL A 32 -7.151 -9.954 28.269 0.50 9.18 N +ATOM 227 CA AVAL A 32 -6.836 -8.624 27.790 0.50 8.82 C +ATOM 228 C AVAL A 32 -6.502 -7.703 28.955 0.50 8.42 C +ATOM 229 O AVAL A 32 -6.956 -7.902 30.079 0.50 8.38 O +ATOM 230 CB AVAL A 32 -7.979 -8.021 26.949 0.50 8.87 C +ATOM 231 CG1AVAL A 32 -8.276 -8.903 25.742 0.50 8.91 C +ATOM 232 CG2AVAL A 32 -9.218 -7.812 27.798 0.50 8.93 C +ATOM 233 N VAL A 33 -5.684 -6.701 28.664 1.00 8.01 N +ATOM 234 CA VAL A 33 -5.239 -5.710 29.653 1.00 7.53 C +ATOM 235 C VAL A 33 -5.333 -4.295 29.088 1.00 7.21 C +ATOM 236 O VAL A 33 -5.004 -4.058 27.928 1.00 7.08 O +ATOM 237 CB VAL A 33 -3.816 -6.010 30.179 1.00 7.49 C +ATOM 238 CG1 VAL A 33 -2.781 -5.970 29.058 1.00 7.47 C +ATOM 239 CG2 VAL A 33 -3.435 -5.048 31.296 1.00 7.45 C +ATOM 240 N LEU A 34 -5.779 -3.369 29.931 1.00 6.91 N +ATOM 241 CA LEU A 34 -5.930 -1.971 29.563 1.00 6.78 C +ATOM 242 C LEU A 34 -4.586 -1.260 29.596 1.00 6.75 C +ATOM 243 O LEU A 34 -3.790 -1.439 30.527 1.00 6.64 O +ATOM 244 CB LEU A 34 -6.908 -1.279 30.519 1.00 6.76 C +ATOM 245 CG LEU A 34 -7.138 0.226 30.357 1.00 6.82 C +ATOM 246 CD1 LEU A 34 -7.909 0.515 29.082 1.00 6.85 C +ATOM 247 CD2 LEU A 34 -7.884 0.749 31.571 1.00 6.81 C +ATOM 248 N ASP A 35 -4.342 -0.451 28.567 1.00 6.59 N +ATOM 249 CA ASP A 35 -3.148 0.384 28.499 1.00 6.64 C +ATOM 250 C ASP A 35 -3.022 1.305 29.719 1.00 6.76 C +ATOM 251 O ASP A 35 -4.004 1.868 30.204 1.00 6.70 O +ATOM 252 CB ASP A 35 -3.146 1.206 27.204 1.00 6.67 C +ATOM 253 CG ASP A 35 -1.971 2.159 27.120 1.00 6.66 C +ATOM 254 OD1 ASP A 35 -2.089 3.294 27.635 1.00 6.53 O +ATOM 255 OD2 ASP A 35 -0.921 1.781 26.557 1.00 6.75 O +ATOM 256 N ALA A 36 -1.787 1.456 30.185 1.00 6.88 N +ATOM 257 CA ALA A 36 -1.486 2.204 31.408 1.00 7.14 C +ATOM 258 C ALA A 36 -1.966 3.657 31.431 1.00 7.41 C +ATOM 259 O ALA A 36 -2.299 4.175 32.496 1.00 7.58 O +ATOM 260 CB ALA A 36 0.009 2.162 31.668 1.00 7.14 C +ATOM 261 N AASN A 37 -1.988 4.313 30.271 0.50 7.57 N +ATOM 262 CA AASN A 37 -2.398 5.722 30.193 0.50 7.71 C +ATOM 263 C AASN A 37 -3.833 5.991 30.634 0.50 7.86 C +ATOM 264 O AASN A 37 -4.145 7.094 31.087 0.50 8.04 O +ATOM 265 CB AASN A 37 -2.197 6.277 28.781 0.50 7.73 C +ATOM 266 CG AASN A 37 -1.116 7.333 28.723 0.50 7.73 C +ATOM 267 OD1AASN A 37 -0.135 7.274 29.458 0.50 7.81 O +ATOM 268 ND2AASN A 37 -1.297 8.314 27.846 0.50 7.80 N +ATOM 269 N TRP A 38 -4.697 4.984 30.521 1.00 7.93 N +ATOM 270 CA TRP A 38 -6.093 5.119 30.920 1.00 8.14 C +ATOM 271 C TRP A 38 -6.300 4.943 32.430 1.00 8.32 C +ATOM 272 O TRP A 38 -7.380 5.225 32.930 1.00 8.64 O +ATOM 273 CB TRP A 38 -6.955 4.099 30.168 1.00 8.23 C +ATOM 274 CG TRP A 38 -7.446 4.578 28.835 1.00 8.33 C +ATOM 275 CD1 TRP A 38 -8.693 5.050 28.554 1.00 8.43 C +ATOM 276 CD2 TRP A 38 -6.715 4.621 27.601 1.00 8.44 C +ATOM 277 NE1 TRP A 38 -8.787 5.392 27.231 1.00 8.59 N +ATOM 278 CE2 TRP A 38 -7.586 5.142 26.620 1.00 8.50 C +ATOM 279 CE3 TRP A 38 -5.408 4.282 27.231 1.00 8.48 C +ATOM 280 CZ2 TRP A 38 -7.200 5.313 25.288 1.00 8.61 C +ATOM 281 CZ3 TRP A 38 -5.018 4.461 25.902 1.00 8.58 C +ATOM 282 CH2 TRP A 38 -5.912 4.974 24.950 1.00 8.62 C +ATOM 283 N ARG A 39 -5.277 4.485 33.151 1.00 8.40 N +ATOM 284 CA ARG A 39 -5.430 4.103 34.554 1.00 8.65 C +ATOM 285 C ARG A 39 -5.293 5.256 35.532 1.00 9.21 C +ATOM 286 O ARG A 39 -4.724 6.301 35.221 1.00 9.42 O +ATOM 287 CB ARG A 39 -4.384 3.049 34.931 1.00 8.43 C +ATOM 288 CG ARG A 39 -4.540 1.726 34.212 1.00 8.16 C +ATOM 289 CD ARG A 39 -3.418 0.760 34.556 1.00 7.97 C +ATOM 290 NE ARG A 39 -3.560 -0.458 33.776 1.00 7.74 N +ATOM 291 CZ ARG A 39 -4.374 -1.469 34.071 1.00 7.60 C +ATOM 292 NH1 ARG A 39 -5.113 -1.459 35.177 1.00 7.46 N +ATOM 293 NH2 ARG A 39 -4.442 -2.510 33.253 1.00 7.49 N +ATOM 294 N TRP A 40 -5.798 5.023 36.735 1.00 9.89 N +ATOM 295 CA TRP A 40 -5.533 5.880 37.879 1.00 10.36 C +ATOM 296 C TRP A 40 -4.045 5.787 38.233 1.00 10.23 C +ATOM 297 O TRP A 40 -3.508 4.688 38.349 1.00 10.39 O +ATOM 298 CB TRP A 40 -6.395 5.410 39.047 1.00 11.09 C +ATOM 299 CG TRP A 40 -6.385 6.279 40.249 1.00 11.73 C +ATOM 300 CD1 TRP A 40 -6.054 7.601 40.318 1.00 12.05 C +ATOM 301 CD2 TRP A 40 -6.783 5.896 41.565 1.00 12.30 C +ATOM 302 NE1 TRP A 40 -6.186 8.050 41.606 1.00 12.46 N +ATOM 303 CE2 TRP A 40 -6.640 7.023 42.390 1.00 12.49 C +ATOM 304 CE3 TRP A 40 -7.229 4.698 42.128 1.00 12.41 C +ATOM 305 CZ2 TRP A 40 -6.938 6.991 43.755 1.00 12.80 C +ATOM 306 CZ3 TRP A 40 -7.529 4.666 43.477 1.00 12.60 C +ATOM 307 CH2 TRP A 40 -7.374 5.802 44.276 1.00 12.73 C +ATOM 308 N LEU A 41 -3.390 6.938 38.367 1.00 9.93 N +ATOM 309 CA LEU A 41 -1.976 7.008 38.743 1.00 9.73 C +ATOM 310 C LEU A 41 -1.868 7.800 40.037 1.00 9.53 C +ATOM 311 O LEU A 41 -2.132 9.007 40.054 1.00 9.32 O +ATOM 312 CB LEU A 41 -1.153 7.678 37.643 1.00 9.74 C +ATOM 313 CG LEU A 41 0.359 7.731 37.873 1.00 9.77 C +ATOM 314 CD1 LEU A 41 0.982 6.357 37.688 1.00 9.75 C +ATOM 315 CD2 LEU A 41 0.998 8.753 36.941 1.00 9.78 C +ATOM 316 N HIS A 42 -1.484 7.127 41.119 1.00 9.34 N +ATOM 317 CA HIS A 42 -1.477 7.748 42.438 1.00 9.46 C +ATOM 318 C HIS A 42 -0.219 7.407 43.222 1.00 9.47 C +ATOM 319 O HIS A 42 0.540 6.507 42.856 1.00 9.24 O +ATOM 320 CB HIS A 42 -2.719 7.326 43.233 1.00 9.53 C +ATOM 321 CG HIS A 42 -2.807 5.853 43.481 1.00 9.47 C +ATOM 322 ND1 HIS A 42 -2.055 5.218 44.443 1.00 9.45 N +ATOM 323 CD2 HIS A 42 -3.554 4.889 42.891 1.00 9.49 C +ATOM 324 CE1 HIS A 42 -2.333 3.928 44.437 1.00 9.50 C +ATOM 325 NE2 HIS A 42 -3.238 3.702 43.503 1.00 9.42 N +ATOM 326 N SER A 43 -0.027 8.132 44.320 1.00 9.74 N +ATOM 327 CA SER A 43 1.103 7.918 45.208 1.00 10.15 C +ATOM 328 C SER A 43 1.127 6.488 45.724 1.00 10.33 C +ATOM 329 O SER A 43 0.078 5.880 45.953 1.00 10.06 O +ATOM 330 CB SER A 43 1.008 8.866 46.406 1.00 10.30 C +ATOM 331 OG SER A 43 2.027 8.595 47.353 1.00 10.79 O +ATOM 332 N THR A 44 2.327 5.958 45.929 1.00 10.78 N +ATOM 333 CA THR A 44 2.484 4.652 46.570 1.00 11.47 C +ATOM 334 C THR A 44 2.068 4.621 48.057 1.00 12.50 C +ATOM 335 O THR A 44 1.910 3.540 48.615 1.00 12.59 O +ATOM 336 CB THR A 44 3.940 4.170 46.462 1.00 11.28 C +ATOM 337 OG1 THR A 44 4.812 5.225 46.877 1.00 10.96 O +ATOM 338 CG2 THR A 44 4.269 3.780 45.034 1.00 11.23 C +ATOM 339 N ASER A 45 1.918 5.783 48.692 0.50 13.22 N +ATOM 340 CA ASER A 45 1.523 5.836 50.105 0.50 13.98 C +ATOM 341 C ASER A 45 0.064 6.238 50.327 0.50 14.57 C +ATOM 342 O ASER A 45 -0.322 6.536 51.461 0.50 14.83 O +ATOM 343 CB ASER A 45 2.432 6.790 50.888 0.50 14.24 C +ATOM 344 OG ASER A 45 2.666 7.992 50.174 0.50 14.51 O +ATOM 345 N GLY A 46 -0.737 6.280 49.264 1.00 14.94 N +ATOM 346 CA GLY A 46 -2.163 6.560 49.408 1.00 15.51 C +ATOM 347 C GLY A 46 -2.843 6.888 48.101 1.00 15.58 C +ATOM 348 O GLY A 46 -2.393 6.469 47.035 1.00 15.84 O +ATOM 349 N ASER A 47 -3.930 7.650 48.184 0.50 15.59 N +ATOM 350 CA ASER A 47 -4.790 7.915 47.031 0.50 15.41 C +ATOM 351 C ASER A 47 -4.503 9.235 46.311 0.50 15.12 C +ATOM 352 O ASER A 47 -5.193 9.565 45.345 0.50 15.20 O +ATOM 353 CB ASER A 47 -6.255 7.885 47.469 0.50 15.61 C +ATOM 354 OG ASER A 47 -6.465 8.732 48.582 0.50 15.88 O +ATOM 355 N THR A 48 -3.497 9.985 46.763 1.00 14.73 N +ATOM 356 CA THR A 48 -3.141 11.262 46.125 1.00 14.42 C +ATOM 357 C THR A 48 -2.727 11.041 44.664 1.00 13.55 C +ATOM 358 O THR A 48 -1.888 10.188 44.386 1.00 13.34 O +ATOM 359 CB THR A 48 -2.001 11.971 46.881 1.00 14.79 C +ATOM 360 OG1 THR A 48 -2.393 12.169 48.247 1.00 15.66 O +ATOM 361 CG2 THR A 48 -1.676 13.319 46.249 1.00 14.96 C +ATOM 362 N AASN A 49 -3.328 11.797 43.747 0.50 13.20 N +ATOM 363 CA AASN A 49 -3.050 11.657 42.319 0.50 12.94 C +ATOM 364 C AASN A 49 -1.660 12.162 41.953 0.50 12.63 C +ATOM 365 O AASN A 49 -1.235 13.219 42.418 0.50 12.84 O +ATOM 366 CB AASN A 49 -4.074 12.442 41.494 0.50 13.07 C +ATOM 367 CG AASN A 49 -5.417 11.746 41.401 0.50 13.10 C +ATOM 368 OD1AASN A 49 -5.528 10.551 41.643 0.50 13.27 O +ATOM 369 ND2AASN A 49 -6.446 12.499 41.033 0.50 13.36 N +ATOM 370 N CYX A 50 -0.958 11.411 41.110 1.00 12.19 N +ATOM 371 CA CYX A 50 0.289 11.889 40.520 1.00 11.82 C +ATOM 372 C CYX A 50 -0.034 12.720 39.291 1.00 11.83 C +ATOM 373 O CYX A 50 0.745 13.583 38.884 1.00 11.76 O +ATOM 374 CB CYX A 50 1.170 10.729 40.109 1.00 11.46 C +ATOM 375 SG CYX A 50 1.923 9.901 41.514 1.00 11.00 S +ATOM 376 N TYR A 51 -1.189 12.435 38.702 1.00 12.03 N +ATOM 377 CA TYR A 51 -1.632 13.076 37.479 1.00 12.21 C +ATOM 378 C TYR A 51 -3.145 13.023 37.458 1.00 12.60 C +ATOM 379 O TYR A 51 -3.733 12.018 37.831 1.00 13.11 O +ATOM 380 CB TYR A 51 -1.080 12.302 36.280 1.00 12.03 C +ATOM 381 CG TYR A 51 -1.498 12.811 34.915 1.00 11.96 C +ATOM 382 CD1 TYR A 51 -2.729 12.462 34.363 1.00 12.02 C +ATOM 383 CD2 TYR A 51 -0.646 13.610 34.163 1.00 11.87 C +ATOM 384 CE1 TYR A 51 -3.106 12.917 33.108 1.00 12.00 C +ATOM 385 CE2 TYR A 51 -1.011 14.068 32.908 1.00 12.04 C +ATOM 386 CZ TYR A 51 -2.243 13.715 32.385 1.00 12.17 C +ATOM 387 OH TYR A 51 -2.605 14.162 31.138 1.00 12.60 O +ATOM 388 N THR A 52 -3.778 14.108 37.033 1.00 13.18 N +ATOM 389 CA THR A 52 -5.182 14.045 36.644 1.00 13.41 C +ATOM 390 C THR A 52 -5.485 15.239 35.754 1.00 13.30 C +ATOM 391 O THR A 52 -4.718 16.206 35.724 1.00 13.39 O +ATOM 392 CB THR A 52 -6.143 13.984 37.854 1.00 13.90 C +ATOM 393 OG1 THR A 52 -7.430 13.518 37.419 1.00 14.09 O +ATOM 394 CG2 THR A 52 -6.289 15.348 38.526 1.00 13.91 C +ATOM 395 N GLY A 53 -6.595 15.154 35.027 1.00 13.35 N +ATOM 396 CA GLY A 53 -6.898 16.127 33.995 1.00 13.20 C +ATOM 397 C GLY A 53 -5.805 16.031 32.954 1.00 13.09 C +ATOM 398 O GLY A 53 -5.687 15.021 32.262 1.00 13.63 O +ATOM 399 N ASN A 54 -4.989 17.073 32.861 1.00 12.82 N +ATOM 400 CA ASN A 54 -3.830 17.059 31.979 1.00 12.67 C +ATOM 401 C ASN A 54 -2.553 17.606 32.619 1.00 12.41 C +ATOM 402 O ASN A 54 -1.657 18.048 31.906 1.00 12.73 O +ATOM 403 CB ASN A 54 -4.139 17.814 30.679 1.00 12.72 C +ATOM 404 CG ASN A 54 -4.463 19.282 30.905 1.00 12.89 C +ATOM 405 OD1 ASN A 54 -4.396 19.791 32.025 1.00 12.74 O +ATOM 406 ND2 ASN A 54 -4.830 19.968 29.833 1.00 13.06 N +ATOM 407 N ATHR A 55 -2.469 17.585 33.948 0.50 12.25 N +ATOM 408 CA ATHR A 55 -1.272 18.072 34.632 0.50 12.05 C +ATOM 409 C ATHR A 55 -0.806 17.120 35.718 0.50 12.02 C +ATOM 410 O ATHR A 55 -1.598 16.377 36.304 0.50 12.06 O +ATOM 411 CB ATHR A 55 -1.485 19.460 35.262 0.50 11.93 C +ATOM 412 OG1ATHR A 55 -2.579 19.408 36.186 0.50 11.73 O +ATOM 413 CG2ATHR A 55 -1.757 20.506 34.181 0.50 11.89 C +ATOM 414 N TRP A 56 0.496 17.164 35.971 1.00 12.01 N +ATOM 415 CA TRP A 56 1.137 16.334 36.978 1.00 12.04 C +ATOM 416 C TRP A 56 1.200 17.054 38.319 1.00 12.46 C +ATOM 417 O TRP A 56 1.310 18.284 38.378 1.00 12.95 O +ATOM 418 CB TRP A 56 2.568 16.019 36.557 1.00 11.73 C +ATOM 419 CG TRP A 56 2.694 15.193 35.323 1.00 11.41 C +ATOM 420 CD1 TRP A 56 2.700 15.637 34.033 1.00 11.38 C +ATOM 421 CD2 TRP A 56 2.884 13.777 35.263 1.00 11.29 C +ATOM 422 NE1 TRP A 56 2.868 14.577 33.173 1.00 11.27 N +ATOM 423 CE2 TRP A 56 2.981 13.425 33.903 1.00 11.12 C +ATOM 424 CE3 TRP A 56 2.968 12.768 36.229 1.00 11.12 C +ATOM 425 CZ2 TRP A 56 3.164 12.107 33.483 1.00 11.26 C +ATOM 426 CZ3 TRP A 56 3.144 11.457 35.809 1.00 11.18 C +ATOM 427 CH2 TRP A 56 3.242 11.141 34.453 1.00 11.20 C +ATOM 428 N NLN A 57 1.161 16.277 39.393 1.00 12.75 N +ATOM 429 CA NLN A 57 1.526 16.769 40.712 1.00 13.28 C +ATOM 430 C NLN A 57 3.046 16.835 40.775 1.00 13.61 C +ATOM 431 O NLN A 57 3.712 15.799 40.789 1.00 13.19 O +ATOM 432 CB NLN A 57 0.978 15.836 41.788 1.00 13.71 C +ATOM 433 CG NLN A 57 1.313 16.297 43.192 1.00 14.33 C +ATOM 434 OD1 NLN A 57 2.447 16.681 43.479 1.00 14.29 O +ATOM 435 ND2 NLN A 57 0.319 16.254 44.083 1.00 15.36 N +ATOM 436 N THR A 58 3.598 18.045 40.806 1.00 14.27 N +ATOM 437 CA THR A 58 5.052 18.217 40.707 1.00 15.03 C +ATOM 438 C THR A 58 5.799 17.951 42.016 1.00 14.95 C +ATOM 439 O THR A 58 7.027 17.895 42.015 1.00 14.96 O +ATOM 440 CB THR A 58 5.436 19.623 40.204 1.00 15.78 C +ATOM 441 OG1 THR A 58 4.836 20.612 41.046 1.00 16.86 O +ATOM 442 CG2 THR A 58 4.983 19.820 38.763 1.00 16.18 C +ATOM 443 N THR A 59 5.076 17.800 43.122 1.00 14.72 N +ATOM 444 CA THR A 59 5.699 17.389 44.381 1.00 14.76 C +ATOM 445 C THR A 59 6.043 15.898 44.322 1.00 14.10 C +ATOM 446 O THR A 59 7.149 15.492 44.681 1.00 14.38 O +ATOM 447 CB THR A 59 4.787 17.696 45.584 1.00 15.30 C +ATOM 448 OG1 THR A 59 4.568 19.110 45.657 1.00 16.15 O +ATOM 449 CG2 THR A 59 5.407 17.204 46.895 1.00 15.48 C +ATOM 450 N LEU A 60 5.087 15.091 43.867 1.00 13.32 N +ATOM 451 CA LEU A 60 5.302 13.657 43.669 1.00 12.81 C +ATOM 452 C LEU A 60 6.179 13.377 42.447 1.00 12.37 C +ATOM 453 O LEU A 60 6.916 12.389 42.413 1.00 11.98 O +ATOM 454 CB LEU A 60 3.957 12.937 43.507 1.00 13.02 C +ATOM 455 CG LEU A 60 3.055 12.931 44.745 1.00 13.10 C +ATOM 456 CD1 LEU A 60 1.664 12.411 44.420 1.00 13.42 C +ATOM 457 CD2 LEU A 60 3.684 12.121 45.873 1.00 13.44 C +ATOM 458 N CYX A 61 6.099 14.256 41.450 1.00 11.83 N +ATOM 459 CA CYX A 61 6.777 14.052 40.172 1.00 11.69 C +ATOM 460 C CYX A 61 7.632 15.255 39.777 1.00 11.92 C +ATOM 461 O CYX A 61 7.325 15.945 38.807 1.00 11.79 O +ATOM 462 CB CYX A 61 5.738 13.762 39.092 1.00 11.45 C +ATOM 463 SG CYX A 61 4.927 12.166 39.326 1.00 11.08 S +ATOM 464 N PRO A 62 8.712 15.510 40.536 1.00 12.14 N +ATOM 465 CA PRO A 62 9.579 16.657 40.246 1.00 12.50 C +ATOM 466 C PRO A 62 10.533 16.395 39.081 1.00 12.57 C +ATOM 467 O PRO A 62 11.098 17.335 38.512 1.00 12.87 O +ATOM 468 CB PRO A 62 10.351 16.833 41.550 1.00 12.40 C +ATOM 469 CG PRO A 62 10.435 15.456 42.110 1.00 12.47 C +ATOM 470 CD PRO A 62 9.132 14.805 41.761 1.00 12.32 C +ATOM 471 N ASP A 63 10.717 15.123 38.747 1.00 12.55 N +ATOM 472 CA ASP A 63 11.467 14.716 37.568 1.00 12.69 C +ATOM 473 C ASP A 63 10.955 13.338 37.148 1.00 12.18 C +ATOM 474 O ASP A 63 10.151 12.731 37.851 1.00 11.52 O +ATOM 475 CB ASP A 63 12.964 14.676 37.876 1.00 13.44 C +ATOM 476 CG ASP A 63 13.302 13.705 38.990 1.00 14.05 C +ATOM 477 OD1 ASP A 63 13.520 12.514 38.703 1.00 14.62 O +ATOM 478 OD2 ASP A 63 13.350 14.129 40.165 1.00 15.76 O +ATOM 479 N ASP A 64 11.434 12.849 36.012 1.00 11.93 N +ATOM 480 CA ASP A 64 10.944 11.596 35.443 1.00 11.70 C +ATOM 481 C ASP A 64 11.212 10.370 36.315 1.00 11.60 C +ATOM 482 O ASP A 64 10.379 9.467 36.395 1.00 11.31 O +ATOM 483 CB ASP A 64 11.551 11.380 34.057 1.00 11.70 C +ATOM 484 CG ASP A 64 10.992 12.340 33.011 1.00 11.86 C +ATOM 485 OD1 ASP A 64 9.981 13.023 33.279 1.00 11.75 O +ATOM 486 OD2 ASP A 64 11.561 12.376 31.898 1.00 12.28 O +ATOM 487 N THR A 65 12.375 10.336 36.956 1.00 11.47 N +ATOM 488 CA THR A 65 12.780 9.180 37.751 1.00 11.48 C +ATOM 489 C THR A 65 12.037 9.136 39.082 1.00 11.25 C +ATOM 490 O THR A 65 11.455 8.115 39.434 1.00 10.80 O +ATOM 491 CB THR A 65 14.300 9.185 37.996 1.00 11.87 C +ATOM 492 OG1 THR A 65 14.976 9.103 36.737 1.00 12.41 O +ATOM 493 CG2 THR A 65 14.717 8.008 38.861 1.00 12.08 C +ATOM 494 N THR A 66 12.059 10.248 39.810 1.00 10.97 N +ATOM 495 CA THR A 66 11.361 10.345 41.092 1.00 10.87 C +ATOM 496 C THR A 66 9.876 10.054 40.930 1.00 10.50 C +ATOM 497 O THR A 66 9.269 9.391 41.773 1.00 10.40 O +ATOM 498 CB THR A 66 11.551 11.740 41.711 1.00 11.14 C +ATOM 499 OG1 THR A 66 12.955 12.037 41.752 1.00 11.68 O +ATOM 500 CG2 THR A 66 10.983 11.790 43.114 1.00 11.34 C +ATOM 501 N CYX A 67 9.299 10.549 39.840 1.00 10.15 N +ATOM 502 CA CYX A 67 7.892 10.302 39.532 1.00 10.01 C +ATOM 503 C CYX A 67 7.623 8.801 39.404 1.00 9.93 C +ATOM 504 O CYX A 67 6.691 8.283 40.004 1.00 9.76 O +ATOM 505 CB CYX A 67 7.510 11.027 38.240 1.00 10.14 C +ATOM 506 SG CYX A 67 5.748 11.033 37.839 1.00 10.31 S +ATOM 507 N ALA A 68 8.455 8.101 38.640 1.00 9.77 N +ATOM 508 CA ALA A 68 8.323 6.649 38.503 1.00 9.74 C +ATOM 509 C ALA A 68 8.477 5.908 39.834 1.00 9.83 C +ATOM 510 O ALA A 68 7.818 4.901 40.056 1.00 9.68 O +ATOM 511 CB ALA A 68 9.330 6.122 37.495 1.00 9.80 C +ATOM 512 N GLN A 69 9.351 6.401 40.709 1.00 10.03 N +ATOM 513 CA GLN A 69 9.527 5.805 42.038 1.00 10.27 C +ATOM 514 C GLN A 69 8.307 6.017 42.924 1.00 9.98 C +ATOM 515 O GLN A 69 7.969 5.156 43.739 1.00 9.64 O +ATOM 516 CB GLN A 69 10.742 6.405 42.745 1.00 10.92 C +ATOM 517 CG GLN A 69 12.074 6.080 42.093 1.00 11.68 C +ATOM 518 CD GLN A 69 13.208 6.938 42.622 1.00 12.52 C +ATOM 519 OE1 GLN A 69 12.995 7.859 43.416 1.00 14.13 O +ATOM 520 NE2 GLN A 69 14.418 6.644 42.184 1.00 13.36 N +ATOM 521 N ASN A 70 7.662 7.173 42.772 1.00 9.85 N +ATOM 522 CA ASN A 70 6.588 7.582 43.672 1.00 9.86 C +ATOM 523 C ASN A 70 5.181 7.211 43.234 1.00 9.67 C +ATOM 524 O ASN A 70 4.259 7.308 44.035 1.00 9.78 O +ATOM 525 CB ASN A 70 6.618 9.100 43.879 1.00 10.03 C +ATOM 526 CG ASN A 70 7.792 9.561 44.717 1.00 10.30 C +ATOM 527 OD1 ASN A 70 8.461 8.761 45.375 1.00 10.69 O +ATOM 528 ND2 ASN A 70 8.047 10.866 44.700 1.00 10.31 N +ATOM 529 N CYX A 71 5.004 6.807 41.978 1.00 9.47 N +ATOM 530 CA CYX A 71 3.659 6.710 41.408 1.00 9.55 C +ATOM 531 C CYX A 71 3.283 5.308 40.953 1.00 9.17 C +ATOM 532 O CYX A 71 4.066 4.615 40.296 1.00 9.20 O +ATOM 533 CB CYX A 71 3.532 7.694 40.260 1.00 9.77 C +ATOM 534 SG CYX A 71 3.751 9.399 40.804 1.00 10.33 S +ATOM 535 N ALA A 72 2.058 4.917 41.298 1.00 8.75 N +ATOM 536 CA ALA A 72 1.565 3.567 41.090 1.00 8.46 C +ATOM 537 C ALA A 72 0.350 3.572 40.175 1.00 8.49 C +ATOM 538 O ALA A 72 -0.547 4.402 40.334 1.00 8.30 O +ATOM 539 CB ALA A 72 1.202 2.941 42.431 1.00 8.41 C +ATOM 540 N LEU A 73 0.341 2.636 39.225 1.00 8.43 N +ATOM 541 CA LEU A 73 -0.812 2.374 38.369 1.00 8.50 C +ATOM 542 C LEU A 73 -1.722 1.381 39.070 1.00 8.77 C +ATOM 543 O LEU A 73 -1.256 0.355 39.556 1.00 8.93 O +ATOM 544 CB LEU A 73 -0.360 1.768 37.042 1.00 8.47 C +ATOM 545 CG LEU A 73 0.483 2.684 36.163 1.00 8.50 C +ATOM 546 CD1 LEU A 73 1.231 1.883 35.112 1.00 8.56 C +ATOM 547 CD2 LEU A 73 -0.393 3.752 35.516 1.00 8.49 C +ATOM 548 N ASP A 74 -3.018 1.658 39.128 1.00 8.90 N +ATOM 549 CA ASP A 74 -3.893 0.743 39.850 1.00 9.01 C +ATOM 550 C ASP A 74 -4.836 -0.041 38.935 1.00 8.94 C +ATOM 551 O ASP A 74 -4.824 0.116 37.710 1.00 8.73 O +ATOM 552 CB ASP A 74 -4.629 1.472 40.979 1.00 9.24 C +ATOM 553 CG ASP A 74 -4.599 0.690 42.277 1.00 9.32 C +ATOM 554 OD1 ASP A 74 -4.903 -0.514 42.239 1.00 9.64 O +ATOM 555 OD2 ASP A 74 -4.237 1.248 43.329 1.00 9.18 O +ATOM 556 N GLY A 75 -5.618 -0.928 39.544 1.00 9.13 N +ATOM 557 CA GLY A 75 -6.501 -1.812 38.807 1.00 9.31 C +ATOM 558 C GLY A 75 -7.612 -1.062 38.113 1.00 9.61 C +ATOM 559 O GLY A 75 -7.937 0.065 38.486 1.00 9.79 O +ATOM 560 N ALA A 76 -8.185 -1.699 37.097 1.00 9.75 N +ATOM 561 CA ALA A 76 -9.215 -1.086 36.262 1.00 10.17 C +ATOM 562 C ALA A 76 -10.553 -1.807 36.377 1.00 10.57 C +ATOM 563 O ALA A 76 -10.610 -3.040 36.378 1.00 10.35 O +ATOM 564 CB ALA A 76 -8.764 -1.091 34.811 1.00 10.16 C +ATOM 565 N ASP A 77 -11.630 -1.029 36.470 1.00 11.37 N +ATOM 566 CA ASP A 77 -12.984 -1.565 36.366 1.00 11.98 C +ATOM 567 C ASP A 77 -13.324 -1.596 34.876 1.00 11.40 C +ATOM 568 O ASP A 77 -13.798 -0.605 34.311 1.00 11.13 O +ATOM 569 CB ASP A 77 -13.973 -0.690 37.141 1.00 13.29 C +ATOM 570 CG ASP A 77 -15.403 -1.206 37.078 1.00 14.40 C +ATOM 571 OD1 ASP A 77 -15.685 -2.195 36.365 1.00 15.48 O +ATOM 572 OD2 ASP A 77 -16.258 -0.602 37.758 1.00 16.78 O +ATOM 573 N TYR A 78 -13.068 -2.742 34.253 1.00 11.06 N +ATOM 574 CA TYR A 78 -13.088 -2.848 32.792 1.00 11.04 C +ATOM 575 C TYR A 78 -14.430 -2.437 32.188 1.00 11.60 C +ATOM 576 O TYR A 78 -14.481 -1.576 31.308 1.00 11.11 O +ATOM 577 CB TYR A 78 -12.652 -4.249 32.333 1.00 10.66 C +ATOM 578 CG TYR A 78 -11.147 -4.390 32.337 1.00 10.34 C +ATOM 579 CD1 TYR A 78 -10.445 -4.609 33.521 1.00 10.09 C +ATOM 580 CD2 TYR A 78 -10.419 -4.244 31.166 1.00 10.05 C +ATOM 581 CE1 TYR A 78 -9.062 -4.710 33.527 1.00 10.04 C +ATOM 582 CE2 TYR A 78 -9.037 -4.343 31.162 1.00 9.94 C +ATOM 583 CZ TYR A 78 -8.363 -4.575 32.346 1.00 9.86 C +ATOM 584 OH TYR A 78 -6.988 -4.667 32.352 1.00 9.69 O +ATOM 585 N GLU A 79 -15.514 -3.036 32.665 1.00 12.61 N +ATOM 586 CA GLU A 79 -16.834 -2.716 32.135 1.00 13.61 C +ATOM 587 C GLU A 79 -17.354 -1.375 32.658 1.00 13.45 C +ATOM 588 O GLU A 79 -17.795 -0.529 31.877 1.00 13.48 O +ATOM 589 CB GLU A 79 -17.825 -3.832 32.460 1.00 14.93 C +ATOM 590 CG GLU A 79 -19.223 -3.585 31.919 1.00 16.23 C +ATOM 591 CD GLU A 79 -20.172 -4.741 32.173 1.00 17.39 C +ATOM 592 OE1 GLU A 79 -19.767 -5.728 32.826 1.00 18.53 O +ATOM 593 OE2 GLU A 79 -21.331 -4.654 31.715 1.00 19.38 O +ATOM 594 N GLY A 80 -17.293 -1.183 33.972 1.00 13.18 N +ATOM 595 CA GLY A 80 -17.925 -0.034 34.619 1.00 13.23 C +ATOM 596 C GLY A 80 -17.317 1.319 34.307 1.00 13.25 C +ATOM 597 O GLY A 80 -18.032 2.321 34.208 1.00 13.79 O +ATOM 598 N THR A 81 -15.996 1.353 34.161 1.00 12.96 N +ATOM 599 CA THR A 81 -15.278 2.590 33.901 1.00 12.76 C +ATOM 600 C THR A 81 -14.916 2.765 32.421 1.00 12.00 C +ATOM 601 O THR A 81 -15.010 3.868 31.886 1.00 12.07 O +ATOM 602 CB THR A 81 -14.001 2.662 34.762 1.00 13.14 C +ATOM 603 OG1 THR A 81 -14.363 2.560 36.147 1.00 13.98 O +ATOM 604 CG2 THR A 81 -13.246 3.970 34.522 1.00 13.33 C +ATOM 605 N TYR A 82 -14.514 1.678 31.767 1.00 11.21 N +ATOM 606 CA TYR A 82 -13.928 1.768 30.428 1.00 10.80 C +ATOM 607 C TYR A 82 -14.790 1.192 29.309 1.00 10.58 C +ATOM 608 O TYR A 82 -14.439 1.324 28.136 1.00 10.40 O +ATOM 609 CB TYR A 82 -12.538 1.125 30.442 1.00 10.51 C +ATOM 610 CG TYR A 82 -11.629 1.802 31.437 1.00 10.52 C +ATOM 611 CD1 TYR A 82 -11.046 3.033 31.146 1.00 10.35 C +ATOM 612 CD2 TYR A 82 -11.383 1.237 32.687 1.00 10.39 C +ATOM 613 CE1 TYR A 82 -10.231 3.675 32.063 1.00 10.50 C +ATOM 614 CE2 TYR A 82 -10.572 1.871 33.609 1.00 10.49 C +ATOM 615 CZ TYR A 82 -9.990 3.083 33.294 1.00 10.52 C +ATOM 616 OH TYR A 82 -9.185 3.710 34.215 1.00 10.80 O +ATOM 617 N GLY A 83 -15.916 0.573 29.654 1.00 10.42 N +ATOM 618 CA GLY A 83 -16.823 0.021 28.653 1.00 10.37 C +ATOM 619 C GLY A 83 -16.200 -1.108 27.860 1.00 10.39 C +ATOM 620 O GLY A 83 -16.498 -1.280 26.675 1.00 10.33 O +ATOM 621 N ILE A 84 -15.340 -1.880 28.523 1.00 10.46 N +ATOM 622 CA ILE A 84 -14.658 -3.013 27.923 1.00 10.77 C +ATOM 623 C ILE A 84 -15.288 -4.295 28.459 1.00 11.31 C +ATOM 624 O ILE A 84 -15.323 -4.509 29.669 1.00 11.22 O +ATOM 625 CB ILE A 84 -13.157 -3.012 28.287 1.00 10.57 C +ATOM 626 CG1 ILE A 84 -12.485 -1.723 27.796 1.00 10.44 C +ATOM 627 CG2 ILE A 84 -12.469 -4.250 27.722 1.00 10.46 C +ATOM 628 CD1 ILE A 84 -11.069 -1.531 28.302 1.00 10.37 C +ATOM 629 N ATHR A 85 -15.796 -5.139 27.567 0.75 11.72 N +ATOM 630 CA ATHR A 85 -16.347 -6.425 27.976 0.75 12.35 C +ATOM 631 C ATHR A 85 -15.794 -7.524 27.081 0.75 12.77 C +ATOM 632 O ATHR A 85 -15.868 -7.447 25.858 0.75 12.78 O +ATOM 633 CB ATHR A 85 -17.891 -6.423 27.975 0.75 12.56 C +ATOM 634 OG1ATHR A 85 -18.376 -6.042 26.689 0.75 12.84 O +ATOM 635 CG2ATHR A 85 -18.432 -5.455 29.020 0.75 12.73 C +ATOM 636 N ALA A 86 -15.218 -8.534 27.719 1.00 13.52 N +ATOM 637 CA ALA A 86 -14.621 -9.675 27.027 1.00 14.59 C +ATOM 638 C ALA A 86 -15.301 -10.943 27.506 1.00 16.05 C +ATOM 639 O ALA A 86 -15.304 -11.242 28.704 1.00 17.32 O +ATOM 640 CB ALA A 86 -13.133 -9.737 27.298 1.00 14.84 C +ATOM 641 N SER A 87 -15.896 -11.675 26.571 1.00 16.87 N +ATOM 642 CA SER A 87 -16.579 -12.923 26.881 1.00 17.40 C +ATOM 643 C SER A 87 -16.314 -13.925 25.769 1.00 16.58 C +ATOM 644 O SER A 87 -16.473 -13.599 24.590 1.00 16.90 O +ATOM 645 CB SER A 87 -18.082 -12.680 27.014 1.00 18.30 C +ATOM 646 OG SER A 87 -18.744 -13.846 27.474 1.00 20.25 O +ATOM 647 N GLY A 88 -15.906 -15.136 26.139 1.00 15.30 N +ATOM 648 CA GLY A 88 -15.668 -16.187 25.159 1.00 14.39 C +ATOM 649 C GLY A 88 -14.613 -15.758 24.156 1.00 13.47 C +ATOM 650 O GLY A 88 -13.492 -15.442 24.545 1.00 13.35 O +ATOM 651 N ASN A 89 -14.988 -15.726 22.873 1.00 12.60 N +ATOM 652 CA ASN A 89 -14.099 -15.308 21.780 1.00 12.03 C +ATOM 653 C ASN A 89 -14.234 -13.833 21.393 1.00 11.19 C +ATOM 654 O ASN A 89 -13.649 -13.418 20.398 1.00 10.71 O +ATOM 655 CB ASN A 89 -14.393 -16.115 20.499 1.00 12.44 C +ATOM 656 CG ASN A 89 -14.120 -17.598 20.635 1.00 12.87 C +ATOM 657 OD1 ASN A 89 -13.444 -18.047 21.550 1.00 13.66 O +ATOM 658 ND2 ASN A 89 -14.629 -18.370 19.682 1.00 13.10 N +ATOM 659 N SER A 90 -15.007 -13.053 22.149 1.00 10.52 N +ATOM 660 CA SER A 90 -15.387 -11.703 21.730 1.00 10.19 C +ATOM 661 C SER A 90 -14.899 -10.625 22.687 1.00 9.80 C +ATOM 662 O SER A 90 -14.948 -10.797 23.904 1.00 9.73 O +ATOM 663 CB SER A 90 -16.906 -11.592 21.604 1.00 10.31 C +ATOM 664 OG SER A 90 -17.417 -12.581 20.724 1.00 10.92 O +ATOM 665 N LEU A 91 -14.444 -9.513 22.115 1.00 9.26 N +ATOM 666 CA LEU A 91 -14.060 -8.324 22.859 1.00 9.14 C +ATOM 667 C LEU A 91 -14.853 -7.137 22.332 1.00 9.08 C +ATOM 668 O LEU A 91 -14.752 -6.796 21.148 1.00 9.07 O +ATOM 669 CB LEU A 91 -12.566 -8.043 22.692 1.00 9.04 C +ATOM 670 CG LEU A 91 -12.060 -6.748 23.344 1.00 8.98 C +ATOM 671 CD1 LEU A 91 -12.248 -6.781 24.850 1.00 8.90 C +ATOM 672 CD2 LEU A 91 -10.599 -6.487 22.999 1.00 9.07 C +ATOM 673 N ARG A 92 -15.640 -6.518 23.208 1.00 8.92 N +ATOM 674 CA ARG A 92 -16.364 -5.305 22.874 1.00 9.11 C +ATOM 675 C ARG A 92 -15.744 -4.098 23.576 1.00 8.86 C +ATOM 676 O ARG A 92 -15.521 -4.123 24.786 1.00 8.64 O +ATOM 677 CB ARG A 92 -17.829 -5.429 23.276 1.00 9.36 C +ATOM 678 CG ARG A 92 -18.628 -4.166 23.006 1.00 9.89 C +ATOM 679 CD ARG A 92 -20.114 -4.360 23.228 1.00 10.50 C +ATOM 680 NE ARG A 92 -20.792 -3.068 23.211 1.00 11.22 N +ATOM 681 CZ ARG A 92 -22.058 -2.858 22.859 1.00 12.03 C +ATOM 682 NH1 ARG A 92 -22.848 -3.856 22.475 1.00 12.44 N +ATOM 683 NH2 ARG A 92 -22.533 -1.621 22.886 1.00 12.55 N +ATOM 684 N LEU A 93 -15.490 -3.047 22.801 1.00 8.65 N +ATOM 685 CA LEU A 93 -15.034 -1.759 23.317 1.00 8.55 C +ATOM 686 C LEU A 93 -16.098 -0.713 23.013 1.00 8.75 C +ATOM 687 O LEU A 93 -16.491 -0.551 21.861 1.00 8.49 O +ATOM 688 CB LEU A 93 -13.719 -1.345 22.655 1.00 8.48 C +ATOM 689 CG LEU A 93 -12.628 -2.415 22.600 1.00 8.42 C +ATOM 690 CD1 LEU A 93 -11.410 -1.874 21.862 1.00 8.38 C +ATOM 691 CD2 LEU A 93 -12.252 -2.890 23.992 1.00 8.45 C +ATOM 692 N ASN A 94 -16.568 -0.014 24.041 1.00 9.08 N +ATOM 693 CA ASN A 94 -17.490 1.104 23.851 1.00 9.51 C +ATOM 694 C ASN A 94 -16.738 2.418 23.764 1.00 9.71 C +ATOM 695 O ASN A 94 -15.699 2.601 24.401 1.00 9.77 O +ATOM 696 CB ASN A 94 -18.493 1.185 24.997 1.00 9.64 C +ATOM 697 CG ASN A 94 -19.449 0.010 25.023 1.00 9.89 C +ATOM 698 OD1 ASN A 94 -19.602 -0.718 24.036 1.00 10.18 O +ATOM 699 ND2 ASN A 94 -20.118 -0.172 26.154 1.00 10.08 N +ATOM 700 N PHE A 95 -17.283 3.345 22.984 1.00 10.18 N +ATOM 701 CA PHE A 95 -16.618 4.614 22.720 1.00 10.82 C +ATOM 702 C PHE A 95 -16.680 5.509 23.952 1.00 11.58 C +ATOM 703 O PHE A 95 -15.651 5.970 24.433 1.00 11.50 O +ATOM 704 CB PHE A 95 -17.267 5.294 21.510 1.00 10.66 C +ATOM 705 CG PHE A 95 -16.639 6.601 21.118 1.00 10.67 C +ATOM 706 CD1 PHE A 95 -15.259 6.777 21.140 1.00 10.64 C +ATOM 707 CD2 PHE A 95 -17.435 7.652 20.679 1.00 10.54 C +ATOM 708 CE1 PHE A 95 -14.692 7.986 20.761 1.00 10.61 C +ATOM 709 CE2 PHE A 95 -16.874 8.859 20.300 1.00 10.66 C +ATOM 710 CZ PHE A 95 -15.503 9.026 20.341 1.00 10.71 C +ATOM 711 N VAL A 96 -17.886 5.739 24.461 1.00 12.80 N +ATOM 712 CA VAL A 96 -18.076 6.595 25.632 1.00 13.64 C +ATOM 713 C VAL A 96 -18.694 5.800 26.775 1.00 14.43 C +ATOM 714 O VAL A 96 -19.687 5.091 26.589 1.00 14.57 O +ATOM 715 CB VAL A 96 -18.969 7.810 25.307 1.00 13.89 C +ATOM 716 CG1 VAL A 96 -19.166 8.679 26.544 1.00 14.16 C +ATOM 717 CG2 VAL A 96 -18.357 8.622 24.175 1.00 13.94 C +ATOM 718 N THR A 97 -18.084 5.908 27.951 1.00 15.23 N +ATOM 719 CA THR A 97 -18.617 5.308 29.165 1.00 16.42 C +ATOM 720 C THR A 97 -18.753 6.391 30.219 1.00 18.64 C +ATOM 721 O THR A 97 -17.777 7.065 30.557 1.00 18.98 O +ATOM 722 CB THR A 97 -17.704 4.189 29.689 1.00 16.04 C +ATOM 723 OG1 THR A 97 -17.569 3.189 28.674 1.00 15.27 O +ATOM 724 CG2 THR A 97 -18.285 3.554 30.962 1.00 15.84 C +ATOM 725 N ASN A 98 -19.973 6.561 30.715 1.00 21.46 N +ATOM 726 CA ASN A 98 -20.251 7.525 31.765 1.00 23.96 C +ATOM 727 C ASN A 98 -20.354 6.797 33.091 1.00 24.73 C +ATOM 728 O ASN A 98 -21.446 6.438 33.537 1.00 26.02 O +ATOM 729 CB ASN A 98 -21.535 8.293 31.460 1.00 25.15 C +ATOM 730 CG ASN A 98 -21.432 9.108 30.189 1.00 26.01 C +ATOM 731 OD1 ASN A 98 -20.456 9.832 29.978 1.00 27.61 O +ATOM 732 ND2 ASN A 98 -22.438 8.996 29.332 1.00 26.93 N +ATOM 733 N GLY A 99 -19.196 6.546 33.694 1.00 24.94 N +ATOM 734 CA GLY A 99 -19.133 6.030 35.051 1.00 25.09 C +ATOM 735 C GLY A 99 -19.207 7.211 35.997 1.00 25.10 C +ATOM 736 O GLY A 99 -20.019 8.123 35.812 1.00 25.31 O +ATOM 737 N SER A 100 -18.353 7.202 37.012 1.00 25.00 N +ATOM 738 CA SER A 100 -18.188 8.365 37.877 1.00 25.32 C +ATOM 739 C SER A 100 -17.610 9.525 37.070 1.00 24.82 C +ATOM 740 O SER A 100 -17.912 10.691 37.328 1.00 24.44 O +ATOM 741 CB SER A 100 -17.264 8.026 39.044 1.00 25.90 C +ATOM 742 OG SER A 100 -16.082 7.388 38.587 1.00 26.75 O +ATOM 743 N GLN A 101 -16.790 9.170 36.082 1.00 24.01 N +ATOM 744 CA GLN A 101 -16.156 10.107 35.174 1.00 24.05 C +ATOM 745 C GLN A 101 -16.511 9.708 33.740 1.00 22.47 C +ATOM 746 O GLN A 101 -16.948 8.585 33.494 1.00 21.75 O +ATOM 747 CB GLN A 101 -14.651 10.018 35.385 1.00 25.59 C +ATOM 748 CG GLN A 101 -13.860 11.180 34.841 1.00 26.74 C +ATOM 749 CD GLN A 101 -12.526 11.320 35.538 1.00 27.59 C +ATOM 750 OE1 GLN A 101 -11.725 10.384 35.572 1.00 28.30 O +ATOM 751 NE2 GLN A 101 -12.279 12.491 36.098 1.00 27.63 N +ATOM 752 N LYS A 102 -16.342 10.631 32.800 1.00 21.09 N +ATOM 753 CA LYS A 102 -16.515 10.317 31.386 1.00 20.51 C +ATOM 754 C LYS A 102 -15.219 9.714 30.859 1.00 18.15 C +ATOM 755 O LYS A 102 -14.159 10.327 30.981 1.00 18.27 O +ATOM 756 CB LYS A 102 -16.858 11.585 30.599 1.00 21.88 C +ATOM 757 CG LYS A 102 -17.142 11.365 29.117 1.00 23.27 C +ATOM 758 CD LYS A 102 -17.224 12.690 28.368 1.00 24.31 C +ATOM 759 CE LYS A 102 -17.111 12.503 26.860 1.00 24.79 C +ATOM 760 NZ LYS A 102 -16.656 13.738 26.153 1.00 25.11 N +ATOM 761 N ASN A 103 -15.306 8.507 30.302 1.00 15.71 N +ATOM 762 CA ASN A 103 -14.170 7.878 29.624 1.00 14.28 C +ATOM 763 C ASN A 103 -14.420 7.805 28.128 1.00 13.52 C +ATOM 764 O ASN A 103 -15.504 7.415 27.699 1.00 13.13 O +ATOM 765 CB ASN A 103 -13.926 6.463 30.138 1.00 13.97 C +ATOM 766 CG ASN A 103 -12.767 5.787 29.426 1.00 13.77 C +ATOM 767 OD1 ASN A 103 -11.606 6.054 29.728 1.00 13.40 O +ATOM 768 ND2 ASN A 103 -13.078 4.920 28.463 1.00 13.82 N +ATOM 769 N VAL A 104 -13.405 8.152 27.343 1.00 12.81 N +ATOM 770 CA VAL A 104 -13.485 8.064 25.888 1.00 12.40 C +ATOM 771 C VAL A 104 -12.451 7.077 25.374 1.00 11.64 C +ATOM 772 O VAL A 104 -11.248 7.260 25.571 1.00 11.81 O +ATOM 773 CB VAL A 104 -13.244 9.424 25.209 1.00 12.77 C +ATOM 774 CG1 VAL A 104 -13.296 9.285 23.690 1.00 12.79 C +ATOM 775 CG2 VAL A 104 -14.267 10.441 25.681 1.00 13.02 C +ATOM 776 N GLY A 105 -12.935 6.028 24.717 1.00 10.83 N +ATOM 777 CA GLY A 105 -12.072 5.084 24.024 1.00 10.17 C +ATOM 778 C GLY A 105 -11.278 4.195 24.955 1.00 9.50 C +ATOM 779 O GLY A 105 -11.403 4.258 26.182 1.00 9.26 O +ATOM 780 N SER A 106 -10.452 3.354 24.353 1.00 8.81 N +ATOM 781 CA SER A 106 -9.588 2.460 25.104 1.00 8.43 C +ATOM 782 C SER A 106 -8.549 1.858 24.177 1.00 7.99 C +ATOM 783 O SER A 106 -8.719 1.848 22.955 1.00 7.88 O +ATOM 784 CB SER A 106 -10.399 1.357 25.795 1.00 8.56 C +ATOM 785 OG SER A 106 -11.043 0.515 24.860 1.00 8.80 O +ATOM 786 N ARG A 107 -7.459 1.392 24.774 1.00 7.58 N +ATOM 787 CA ARG A 107 -6.459 0.598 24.080 1.00 7.43 C +ATOM 788 C ARG A 107 -6.146 -0.604 24.964 1.00 7.13 C +ATOM 789 O ARG A 107 -5.870 -0.443 26.150 1.00 7.06 O +ATOM 790 CB ARG A 107 -5.200 1.421 23.788 1.00 7.58 C +ATOM 791 CG ARG A 107 -4.106 0.617 23.106 1.00 7.80 C +ATOM 792 CD ARG A 107 -3.041 1.494 22.481 1.00 8.04 C +ATOM 793 NE ARG A 107 -2.231 2.204 23.479 1.00 8.17 N +ATOM 794 CZ ARG A 107 -2.123 3.528 23.595 1.00 8.44 C +ATOM 795 NH1 ARG A 107 -2.768 4.351 22.776 1.00 8.81 N +ATOM 796 NH2 ARG A 107 -1.337 4.044 24.536 1.00 8.51 N +ATOM 797 N THR A 108 -6.228 -1.802 24.389 1.00 6.90 N +ATOM 798 CA THR A 108 -5.991 -3.039 25.129 1.00 6.74 C +ATOM 799 C THR A 108 -4.985 -3.925 24.418 1.00 6.64 C +ATOM 800 O THR A 108 -4.760 -3.774 23.213 1.00 6.48 O +ATOM 801 CB THR A 108 -7.297 -3.835 25.335 1.00 6.77 C +ATOM 802 OG1 THR A 108 -7.774 -4.342 24.076 1.00 6.82 O +ATOM 803 CG2 THR A 108 -8.361 -2.952 25.966 1.00 6.78 C +ATOM 804 N TYR A 109 -4.404 -4.855 25.172 1.00 6.67 N +ATOM 805 CA TYR A 109 -3.419 -5.802 24.652 1.00 6.84 C +ATOM 806 C TYR A 109 -3.802 -7.221 25.022 1.00 7.16 C +ATOM 807 O TYR A 109 -4.345 -7.463 26.099 1.00 7.29 O +ATOM 808 CB TYR A 109 -2.036 -5.504 25.229 1.00 6.61 C +ATOM 809 CG TYR A 109 -1.672 -4.051 25.128 1.00 6.43 C +ATOM 810 CD1 TYR A 109 -1.455 -3.464 23.884 1.00 6.39 C +ATOM 811 CD2 TYR A 109 -1.575 -3.251 26.266 1.00 6.34 C +ATOM 812 CE1 TYR A 109 -1.147 -2.125 23.774 1.00 6.31 C +ATOM 813 CE2 TYR A 109 -1.256 -1.909 26.165 1.00 6.31 C +ATOM 814 CZ TYR A 109 -1.047 -1.351 24.915 1.00 6.31 C +ATOM 815 OH TYR A 109 -0.747 -0.014 24.802 1.00 6.30 O +ATOM 816 N LEU A 110 -3.499 -8.159 24.132 1.00 7.62 N +ATOM 817 CA LEU A 110 -3.726 -9.575 24.403 1.00 8.07 C +ATOM 818 C LEU A 110 -2.575 -10.151 25.230 1.00 8.49 C +ATOM 819 O LEU A 110 -1.405 -9.986 24.880 1.00 8.22 O +ATOM 820 CB LEU A 110 -3.869 -10.353 23.099 1.00 8.07 C +ATOM 821 CG LEU A 110 -4.062 -11.867 23.233 1.00 8.16 C +ATOM 822 CD1 LEU A 110 -5.418 -12.195 23.839 1.00 8.26 C +ATOM 823 CD2 LEU A 110 -3.895 -12.546 21.881 1.00 8.15 C +ATOM 824 N BMET A 111 -2.914 -10.823 26.327 0.75 8.75 N +ATOM 825 CA BMET A 111 -1.916 -11.400 27.222 0.75 9.24 C +ATOM 826 C BMET A 111 -1.832 -12.911 27.105 0.75 9.82 C +ATOM 827 O BMET A 111 -2.827 -13.577 26.813 0.75 9.88 O +ATOM 828 CB BMET A 111 -2.248 -11.053 28.668 0.75 9.14 C +ATOM 829 CG BMET A 111 -2.414 -9.569 28.927 0.75 9.04 C +ATOM 830 SD BMET A 111 -2.288 -9.202 30.684 0.75 9.03 S +ATOM 831 CE BMET A 111 -0.508 -9.108 30.840 0.75 9.18 C +ATOM 832 N LYS A 112 -0.632 -13.426 27.359 1.00 10.60 N +ATOM 833 CA LYS A 112 -0.365 -14.867 27.459 1.00 11.96 C +ATOM 834 C LYS A 112 -0.632 -15.345 28.891 1.00 12.58 C +ATOM 835 O LYS A 112 -1.216 -16.413 29.109 1.00 12.94 O +ATOM 836 CB LYS A 112 1.103 -15.135 27.099 1.00 13.08 C +ATOM 837 CG LYS A 112 1.511 -16.598 27.091 1.00 14.38 C +ATOM 838 CD LYS A 112 2.921 -16.744 26.544 1.00 15.25 C +ATOM 839 CE LYS A 112 3.424 -18.178 26.608 1.00 16.23 C +ATOM 840 NZ LYS A 112 2.760 -19.075 25.620 1.00 16.92 N +ATOM 841 N ASP A 113 -0.156 -14.569 29.861 1.00 12.99 N +ATOM 842 CA ASP A 113 -0.454 -14.801 31.276 1.00 13.49 C +ATOM 843 C ASP A 113 -0.554 -13.426 31.940 1.00 13.57 C +ATOM 844 O ASP A 113 -0.428 -12.411 31.261 1.00 13.09 O +ATOM 845 CB ASP A 113 0.597 -15.714 31.932 1.00 13.90 C +ATOM 846 CG ASP A 113 2.020 -15.222 31.743 1.00 14.34 C +ATOM 847 OD1 ASP A 113 2.299 -14.046 32.040 1.00 14.26 O +ATOM 848 OD2 ASP A 113 2.882 -16.028 31.319 1.00 15.57 O +ATOM 849 N ASP A 114 -0.784 -13.373 33.248 1.00 13.67 N +ATOM 850 CA ASP A 114 -1.078 -12.090 33.896 1.00 13.86 C +ATOM 851 C ASP A 114 0.098 -11.092 33.923 1.00 13.06 C +ATOM 852 O ASP A 114 -0.107 -9.922 34.229 1.00 12.48 O +ATOM 853 CB ASP A 114 -1.657 -12.314 35.306 1.00 14.86 C +ATOM 854 CG ASP A 114 -3.097 -12.845 35.279 1.00 15.97 C +ATOM 855 OD1 ASP A 114 -3.917 -12.358 34.470 1.00 16.81 O +ATOM 856 OD2 ASP A 114 -3.421 -13.753 36.075 1.00 17.69 O +ATOM 857 N THR A 115 1.311 -11.541 33.595 1.00 12.26 N +ATOM 858 CA THR A 115 2.488 -10.663 33.577 1.00 12.11 C +ATOM 859 C THR A 115 3.223 -10.612 32.223 1.00 11.55 C +ATOM 860 O THR A 115 4.293 -10.009 32.122 1.00 11.45 O +ATOM 861 CB THR A 115 3.493 -11.069 34.677 1.00 12.51 C +ATOM 862 OG1 THR A 115 3.823 -12.453 34.529 1.00 12.85 O +ATOM 863 CG2 THR A 115 2.903 -10.824 36.059 1.00 12.70 C +ATOM 864 N HIS A 116 2.651 -11.223 31.184 1.00 10.88 N +ATOM 865 CA HIS A 116 3.273 -11.238 29.856 1.00 10.72 C +ATOM 866 C HIS A 116 2.268 -11.064 28.734 1.00 10.02 C +ATOM 867 O HIS A 116 1.224 -11.718 28.713 1.00 9.68 O +ATOM 868 CB HIS A 116 4.040 -12.543 29.633 1.00 11.35 C +ATOM 869 CG HIS A 116 5.153 -12.750 30.607 1.00 12.02 C +ATOM 870 ND1 HIS A 116 4.955 -13.299 31.855 1.00 12.55 N +ATOM 871 CD2 HIS A 116 6.470 -12.457 30.528 1.00 12.48 C +ATOM 872 CE1 HIS A 116 6.107 -13.346 32.499 1.00 12.69 C +ATOM 873 NE2 HIS A 116 7.043 -12.844 31.715 1.00 12.69 N +ATOM 874 N TYR A 117 2.597 -10.187 27.789 1.00 9.14 N +ATOM 875 CA TYR A 117 1.837 -10.086 26.552 1.00 8.77 C +ATOM 876 C TYR A 117 2.098 -11.328 25.710 1.00 8.92 C +ATOM 877 O TYR A 117 3.194 -11.888 25.735 1.00 8.98 O +ATOM 878 CB TYR A 117 2.250 -8.854 25.738 1.00 8.38 C +ATOM 879 CG TYR A 117 2.078 -7.535 26.457 1.00 8.03 C +ATOM 880 CD1 TYR A 117 0.822 -7.108 26.876 1.00 7.83 C +ATOM 881 CD2 TYR A 117 3.165 -6.703 26.691 1.00 7.79 C +ATOM 882 CE1 TYR A 117 0.652 -5.896 27.530 1.00 7.75 C +ATOM 883 CE2 TYR A 117 3.009 -5.487 27.342 1.00 7.65 C +ATOM 884 CZ TYR A 117 1.750 -5.092 27.761 1.00 7.67 C +ATOM 885 OH TYR A 117 1.591 -3.890 28.406 1.00 7.63 O +ATOM 886 N GLN A 118 1.085 -11.743 24.958 1.00 9.25 N +ATOM 887 CA GLN A 118 1.259 -12.743 23.914 1.00 9.74 C +ATOM 888 C GLN A 118 2.052 -12.101 22.784 1.00 9.74 C +ATOM 889 O GLN A 118 1.803 -10.957 22.426 1.00 9.36 O +ATOM 890 CB GLN A 118 -0.107 -13.192 23.398 1.00 10.24 C +ATOM 891 CG GLN A 118 -0.069 -14.186 22.250 1.00 10.82 C +ATOM 892 CD GLN A 118 0.464 -15.538 22.670 1.00 11.56 C +ATOM 893 OE1 GLN A 118 0.082 -16.074 23.716 1.00 12.65 O +ATOM 894 NE2 GLN A 118 1.346 -16.099 21.859 1.00 12.27 N +ATOM 895 N THR A 119 3.023 -12.818 22.234 1.00 10.02 N +ATOM 896 CA THR A 119 3.740 -12.318 21.058 1.00 10.45 C +ATOM 897 C THR A 119 3.459 -13.187 19.838 1.00 10.07 C +ATOM 898 O THR A 119 3.189 -14.379 19.960 1.00 10.05 O +ATOM 899 CB THR A 119 5.262 -12.209 21.287 1.00 11.00 C +ATOM 900 OG1 THR A 119 5.796 -13.495 21.604 1.00 12.08 O +ATOM 901 CG2 THR A 119 5.563 -11.233 22.415 1.00 11.25 C +ATOM 902 N PHE A 120 3.526 -12.563 18.666 1.00 9.76 N +ATOM 903 CA PHE A 120 3.251 -13.206 17.392 1.00 9.75 C +ATOM 904 C PHE A 120 4.368 -12.936 16.386 1.00 9.65 C +ATOM 905 O PHE A 120 4.845 -11.802 16.255 1.00 9.83 O +ATOM 906 CB PHE A 120 1.957 -12.653 16.796 1.00 9.71 C +ATOM 907 CG PHE A 120 0.722 -12.972 17.592 1.00 9.83 C +ATOM 908 CD1 PHE A 120 0.020 -14.150 17.369 1.00 10.02 C +ATOM 909 CD2 PHE A 120 0.240 -12.082 18.541 1.00 9.90 C +ATOM 910 CE1 PHE A 120 -1.124 -14.440 18.092 1.00 10.01 C +ATOM 911 CE2 PHE A 120 -0.912 -12.364 19.259 1.00 10.00 C +ATOM 912 CZ PHE A 120 -1.592 -13.545 19.040 1.00 10.00 C +ATOM 913 N ASN A 121 4.775 -13.987 15.681 1.00 9.61 N +ATOM 914 CA ASN A 121 5.586 -13.876 14.476 1.00 9.71 C +ATOM 915 C ASN A 121 4.767 -14.530 13.372 1.00 9.67 C +ATOM 916 O ASN A 121 4.684 -15.757 13.306 1.00 10.09 O +ATOM 917 CB ASN A 121 6.919 -14.598 14.667 1.00 9.81 C +ATOM 918 CG ASN A 121 7.751 -14.640 13.401 1.00 9.79 C +ATOM 919 OD1 ASN A 121 7.267 -14.349 12.305 1.00 9.51 O +ATOM 920 ND2 ASN A 121 9.022 -15.007 13.549 1.00 10.18 N +ATOM 921 N ALEU A 122 4.185 -13.689 12.513 0.50 9.64 N +ATOM 922 CA ALEU A 122 3.213 -14.105 11.497 0.50 9.56 C +ATOM 923 C ALEU A 122 3.810 -14.364 10.110 0.50 9.57 C +ATOM 924 O ALEU A 122 3.065 -14.522 9.145 0.50 9.42 O +ATOM 925 CB ALEU A 122 2.119 -13.039 11.350 0.50 9.56 C +ATOM 926 CG ALEU A 122 1.336 -12.627 12.601 0.50 9.49 C +ATOM 927 CD1ALEU A 122 0.301 -11.570 12.245 0.50 9.48 C +ATOM 928 CD2ALEU A 122 0.667 -13.830 13.250 0.50 9.50 C +ATOM 929 N LEU A 123 5.135 -14.410 9.995 1.00 9.72 N +ATOM 930 CA LEU A 123 5.768 -14.691 8.704 1.00 9.98 C +ATOM 931 C LEU A 123 5.299 -16.060 8.204 1.00 10.46 C +ATOM 932 O LEU A 123 5.326 -17.035 8.957 1.00 10.48 O +ATOM 933 CB LEU A 123 7.291 -14.658 8.829 1.00 9.94 C +ATOM 934 CG LEU A 123 7.858 -13.258 9.092 1.00 9.97 C +ATOM 935 CD1 LEU A 123 9.307 -13.334 9.539 1.00 10.09 C +ATOM 936 CD2 LEU A 123 7.724 -12.380 7.853 1.00 10.03 C +ATOM 937 N ASN A 124 4.838 -16.113 6.955 1.00 11.08 N +ATOM 938 CA ASN A 124 4.241 -17.328 6.368 1.00 11.61 C +ATOM 939 C ASN A 124 2.968 -17.764 7.084 1.00 11.63 C +ATOM 940 O ASN A 124 2.579 -18.927 7.023 1.00 11.90 O +ATOM 941 CB ASN A 124 5.225 -18.505 6.368 1.00 12.04 C +ATOM 942 CG ASN A 124 6.504 -18.201 5.638 1.00 12.67 C +ATOM 943 OD1 ASN A 124 7.537 -17.944 6.259 1.00 14.01 O +ATOM 944 ND2 ASN A 124 6.450 -18.234 4.313 1.00 12.89 N +ATOM 945 N GLN A 125 2.316 -16.838 7.773 1.00 11.48 N +ATOM 946 CA GLN A 125 1.076 -17.151 8.465 1.00 11.51 C +ATOM 947 C GLN A 125 0.057 -16.086 8.140 1.00 10.72 C +ATOM 948 O GLN A 125 0.369 -15.091 7.481 1.00 10.25 O +ATOM 949 CB GLN A 125 1.300 -17.229 9.976 1.00 12.55 C +ATOM 950 CG GLN A 125 2.291 -18.306 10.385 1.00 13.53 C +ATOM 951 CD GLN A 125 2.097 -18.776 11.814 1.00 14.76 C +ATOM 952 OE1 GLN A 125 1.050 -19.325 12.169 1.00 15.41 O +ATOM 953 NE2 GLN A 125 3.109 -18.568 12.643 1.00 15.69 N +ATOM 954 N GLU A 126 -1.167 -16.315 8.595 1.00 10.01 N +ATOM 955 CA GLU A 126 -2.227 -15.340 8.448 1.00 9.66 C +ATOM 956 C GLU A 126 -2.874 -15.090 9.794 1.00 9.05 C +ATOM 957 O GLU A 126 -2.863 -15.956 10.671 1.00 8.90 O +ATOM 958 CB GLU A 126 -3.262 -15.802 7.429 1.00 9.97 C +ATOM 959 CG GLU A 126 -3.988 -17.089 7.782 1.00 10.20 C +ATOM 960 CD GLU A 126 -4.751 -17.677 6.609 1.00 10.49 C +ATOM 961 OE1 GLU A 126 -4.422 -17.360 5.441 1.00 10.89 O +ATOM 962 OE2 GLU A 126 -5.688 -18.464 6.848 1.00 10.59 O +ATOM 963 N PHE A 127 -3.400 -13.880 9.946 1.00 8.36 N +ATOM 964 CA PHE A 127 -4.146 -13.471 11.125 1.00 7.93 C +ATOM 965 C PHE A 127 -5.558 -13.159 10.665 1.00 7.65 C +ATOM 966 O PHE A 127 -5.755 -12.404 9.713 1.00 7.64 O +ATOM 967 CB PHE A 127 -3.512 -12.226 11.757 1.00 7.75 C +ATOM 968 CG PHE A 127 -4.144 -11.811 13.061 1.00 7.67 C +ATOM 969 CD1 PHE A 127 -5.287 -11.025 13.073 1.00 7.64 C +ATOM 970 CD2 PHE A 127 -3.592 -12.202 14.276 1.00 7.65 C +ATOM 971 CE1 PHE A 127 -5.879 -10.652 14.266 1.00 7.66 C +ATOM 972 CE2 PHE A 127 -4.185 -11.827 15.473 1.00 7.62 C +ATOM 973 CZ PHE A 127 -5.323 -11.046 15.466 1.00 7.64 C +ATOM 974 N THR A 128 -6.540 -13.729 11.347 1.00 7.45 N +ATOM 975 CA THR A 128 -7.927 -13.615 10.932 1.00 7.30 C +ATOM 976 C THR A 128 -8.799 -13.287 12.128 1.00 7.05 C +ATOM 977 O THR A 128 -8.574 -13.792 13.225 1.00 7.09 O +ATOM 978 CB THR A 128 -8.384 -14.930 10.272 1.00 7.44 C +ATOM 979 OG1 THR A 128 -7.657 -15.107 9.052 1.00 7.62 O +ATOM 980 CG2 THR A 128 -9.868 -14.925 9.974 1.00 7.59 C +ATOM 981 N PHE A 129 -9.786 -12.425 11.918 1.00 6.93 N +ATOM 982 CA PHE A 129 -10.744 -12.108 12.968 1.00 6.92 C +ATOM 983 C PHE A 129 -12.060 -11.684 12.350 1.00 7.07 C +ATOM 984 O PHE A 129 -12.113 -11.326 11.177 1.00 6.99 O +ATOM 985 CB PHE A 129 -10.215 -11.009 13.898 1.00 6.88 C +ATOM 986 CG PHE A 129 -10.000 -9.687 13.218 1.00 6.77 C +ATOM 987 CD1 PHE A 129 -8.887 -9.489 12.421 1.00 6.68 C +ATOM 988 CD2 PHE A 129 -10.901 -8.644 13.369 1.00 6.71 C +ATOM 989 CE1 PHE A 129 -8.671 -8.278 11.788 1.00 6.64 C +ATOM 990 CE2 PHE A 129 -10.685 -7.431 12.741 1.00 6.73 C +ATOM 991 CZ PHE A 129 -9.576 -7.252 11.945 1.00 6.68 C +ATOM 992 N ASP A 130 -13.116 -11.751 13.151 1.00 7.35 N +ATOM 993 CA ASP A 130 -14.415 -11.211 12.780 1.00 7.71 C +ATOM 994 C ASP A 130 -14.566 -9.836 13.411 1.00 7.55 C +ATOM 995 O ASP A 130 -14.088 -9.593 14.521 1.00 7.25 O +ATOM 996 CB ASP A 130 -15.544 -12.115 13.276 1.00 8.14 C +ATOM 997 CG ASP A 130 -15.590 -13.462 12.567 1.00 8.66 C +ATOM 998 OD1 ASP A 130 -14.798 -13.703 11.632 1.00 9.03 O +ATOM 999 OD2 ASP A 130 -16.432 -14.295 12.972 1.00 9.66 O +ATOM 1000 N VAL A 131 -15.250 -8.934 12.722 1.00 7.61 N +ATOM 1001 CA VAL A 131 -15.467 -7.613 13.280 1.00 7.82 C +ATOM 1002 C VAL A 131 -16.864 -7.097 12.971 1.00 7.99 C +ATOM 1003 O VAL A 131 -17.425 -7.376 11.903 1.00 8.10 O +ATOM 1004 CB VAL A 131 -14.376 -6.609 12.817 1.00 7.75 C +ATOM 1005 CG1 VAL A 131 -14.485 -6.321 11.322 1.00 7.80 C +ATOM 1006 CG2 VAL A 131 -14.438 -5.316 13.627 1.00 7.75 C +ATOM 1007 N AASP A 132 -17.433 -6.376 13.934 0.80 8.21 N +ATOM 1008 CA AASP A 132 -18.661 -5.622 13.738 0.80 8.32 C +ATOM 1009 C AASP A 132 -18.286 -4.146 13.833 0.80 8.23 C +ATOM 1010 O AASP A 132 -17.930 -3.672 14.914 0.80 8.22 O +ATOM 1011 CB AASP A 132 -19.684 -6.001 14.812 0.80 8.62 C +ATOM 1012 CG AASP A 132 -20.943 -5.163 14.750 0.80 8.85 C +ATOM 1013 OD1AASP A 132 -21.161 -4.488 13.722 0.80 8.87 O +ATOM 1014 OD2AASP A 132 -21.721 -5.182 15.740 0.80 9.26 O +ATOM 1015 N VAL A 133 -18.341 -3.443 12.698 1.00 8.11 N +ATOM 1016 CA VAL A 133 -18.047 -1.997 12.622 1.00 8.09 C +ATOM 1017 C VAL A 133 -19.299 -1.176 12.319 1.00 8.11 C +ATOM 1018 O VAL A 133 -19.208 0.027 12.061 1.00 8.07 O +ATOM 1019 CB VAL A 133 -16.982 -1.676 11.546 1.00 8.10 C +ATOM 1020 CG1 VAL A 133 -15.675 -2.394 11.854 1.00 8.15 C +ATOM 1021 CG2 VAL A 133 -17.481 -2.015 10.144 1.00 8.12 C +ATOM 1022 N SER A 134 -20.461 -1.827 12.352 1.00 8.24 N +ATOM 1023 CA SER A 134 -21.729 -1.180 12.020 1.00 8.46 C +ATOM 1024 C SER A 134 -22.048 -0.003 12.936 1.00 8.45 C +ATOM 1025 O SER A 134 -22.745 0.926 12.531 1.00 8.66 O +ATOM 1026 CB SER A 134 -22.876 -2.204 12.038 1.00 8.59 C +ATOM 1027 OG SER A 134 -23.143 -2.670 13.347 1.00 9.03 O +ATOM 1028 N GLY A 135 -21.532 -0.044 14.163 1.00 8.39 N +ATOM 1029 CA GLY A 135 -21.721 1.028 15.128 1.00 8.38 C +ATOM 1030 C GLY A 135 -20.614 2.065 15.149 1.00 8.35 C +ATOM 1031 O GLY A 135 -20.522 2.822 16.104 1.00 8.72 O +ATOM 1032 N LEU A 136 -19.792 2.119 14.098 1.00 8.12 N +ATOM 1033 CA LEU A 136 -18.696 3.091 14.004 1.00 8.07 C +ATOM 1034 C LEU A 136 -18.926 4.084 12.864 1.00 8.25 C +ATOM 1035 O LEU A 136 -18.675 3.773 11.699 1.00 7.97 O +ATOM 1036 CB LEU A 136 -17.362 2.380 13.775 1.00 7.97 C +ATOM 1037 CG LEU A 136 -16.915 1.431 14.884 1.00 7.90 C +ATOM 1038 CD1 LEU A 136 -15.592 0.785 14.520 1.00 7.87 C +ATOM 1039 CD2 LEU A 136 -16.813 2.164 16.215 1.00 8.01 C +ATOM 1040 N PRO A 137 -19.385 5.296 13.195 1.00 8.54 N +ATOM 1041 CA PRO A 137 -19.593 6.297 12.155 1.00 8.90 C +ATOM 1042 C PRO A 137 -18.307 7.044 11.788 1.00 9.13 C +ATOM 1043 O PRO A 137 -17.216 6.686 12.258 1.00 8.98 O +ATOM 1044 CB PRO A 137 -20.611 7.237 12.797 1.00 8.94 C +ATOM 1045 CG PRO A 137 -20.297 7.173 14.250 1.00 8.97 C +ATOM 1046 CD PRO A 137 -19.805 5.781 14.522 1.00 8.78 C +ATOM 1047 N CYX A 138 -18.440 8.064 10.942 1.00 9.47 N +ATOM 1048 CA CYX A 138 -17.332 8.946 10.576 1.00 9.77 C +ATOM 1049 C CYX A 138 -16.601 9.437 11.814 1.00 9.41 C +ATOM 1050 O CYX A 138 -17.225 9.783 12.816 1.00 9.44 O +ATOM 1051 CB CYX A 138 -17.844 10.159 9.791 1.00 10.25 C +ATOM 1052 SG CYX A 138 -18.459 9.787 8.136 1.00 11.43 S +ATOM 1053 N GLY A 139 -15.273 9.445 11.749 1.00 9.04 N +ATOM 1054 CA GLY A 139 -14.458 9.970 12.837 1.00 8.90 C +ATOM 1055 C GLY A 139 -13.996 8.966 13.877 1.00 8.74 C +ATOM 1056 O GLY A 139 -13.133 9.290 14.694 1.00 8.79 O +ATOM 1057 N ALEU A 140 -14.564 7.765 13.872 0.50 8.68 N +ATOM 1058 CA ALEU A 140 -14.122 6.726 14.796 0.50 8.67 C +ATOM 1059 C ALEU A 140 -13.203 5.738 14.107 0.50 8.40 C +ATOM 1060 O ALEU A 140 -13.195 5.622 12.886 0.50 8.23 O +ATOM 1061 CB ALEU A 140 -15.313 6.003 15.406 0.50 8.95 C +ATOM 1062 CG ALEU A 140 -16.100 6.885 16.370 0.50 9.15 C +ATOM 1063 CD1ALEU A 140 -16.997 7.831 15.596 0.50 9.22 C +ATOM 1064 CD2ALEU A 140 -16.901 6.039 17.338 0.50 9.23 C +ATOM 1065 N ASN A 141 -12.429 5.028 14.917 1.00 8.25 N +ATOM 1066 CA ASN A 141 -11.466 4.052 14.424 1.00 8.08 C +ATOM 1067 C ASN A 141 -11.408 2.918 15.424 1.00 7.75 C +ATOM 1068 O ASN A 141 -10.969 3.104 16.559 1.00 7.72 O +ATOM 1069 CB ASN A 141 -10.094 4.710 14.251 1.00 8.18 C +ATOM 1070 CG ASN A 141 -9.058 3.801 13.600 1.00 8.37 C +ATOM 1071 OD1 ASN A 141 -9.194 2.578 13.570 1.00 8.46 O +ATOM 1072 ND2 ASN A 141 -7.998 4.411 13.088 1.00 8.55 N +ATOM 1073 N GLY A 142 -11.909 1.761 15.007 1.00 7.34 N +ATOM 1074 CA GLY A 142 -11.678 0.512 15.706 1.00 7.12 C +ATOM 1075 C GLY A 142 -10.427 -0.071 15.100 1.00 6.95 C +ATOM 1076 O GLY A 142 -10.432 -0.504 13.945 1.00 7.16 O +ATOM 1077 N ALA A 143 -9.337 -0.033 15.853 1.00 6.74 N +ATOM 1078 CA ALA A 143 -8.059 -0.470 15.332 1.00 6.63 C +ATOM 1079 C ALA A 143 -7.641 -1.789 15.969 1.00 6.65 C +ATOM 1080 O ALA A 143 -7.750 -1.975 17.182 1.00 6.93 O +ATOM 1081 CB ALA A 143 -7.003 0.605 15.546 1.00 6.58 C +ATOM 1082 N LEU A 144 -7.192 -2.712 15.132 1.00 6.41 N +ATOM 1083 CA LEU A 144 -6.561 -3.936 15.586 1.00 6.31 C +ATOM 1084 C LEU A 144 -5.211 -3.957 14.903 1.00 6.16 C +ATOM 1085 O LEU A 144 -5.125 -3.866 13.683 1.00 5.99 O +ATOM 1086 CB LEU A 144 -7.413 -5.147 15.215 1.00 6.35 C +ATOM 1087 CG LEU A 144 -6.907 -6.519 15.669 1.00 6.46 C +ATOM 1088 CD1 LEU A 144 -8.067 -7.494 15.801 1.00 6.44 C +ATOM 1089 CD2 LEU A 144 -5.860 -7.070 14.709 1.00 6.51 C +ATOM 1090 N TYR A 145 -4.148 -4.035 15.691 1.00 6.12 N +ATOM 1091 CA TYR A 145 -2.817 -3.875 15.135 1.00 6.20 C +ATOM 1092 C TYR A 145 -1.750 -4.491 16.007 1.00 6.34 C +ATOM 1093 O TYR A 145 -2.035 -5.032 17.069 1.00 6.28 O +ATOM 1094 CB TYR A 145 -2.523 -2.395 14.844 1.00 6.21 C +ATOM 1095 CG TYR A 145 -2.518 -1.431 16.021 1.00 6.18 C +ATOM 1096 CD1 TYR A 145 -3.704 -0.985 16.598 1.00 6.19 C +ATOM 1097 CD2 TYR A 145 -1.327 -0.914 16.514 1.00 6.15 C +ATOM 1098 CE1 TYR A 145 -3.700 -0.073 17.642 1.00 6.21 C +ATOM 1099 CE2 TYR A 145 -1.315 0.007 17.553 1.00 6.17 C +ATOM 1100 CZ TYR A 145 -2.502 0.423 18.115 1.00 6.18 C +ATOM 1101 OH TYR A 145 -2.504 1.333 19.148 1.00 6.22 O +ATOM 1102 N MET A 146 -0.514 -4.429 15.530 1.00 6.65 N +ATOM 1103 CA MET A 146 0.584 -5.062 16.220 1.00 6.94 C +ATOM 1104 C MET A 146 1.778 -4.141 16.317 1.00 6.88 C +ATOM 1105 O MET A 146 2.093 -3.428 15.367 1.00 6.67 O +ATOM 1106 CB MET A 146 0.978 -6.335 15.494 1.00 7.35 C +ATOM 1107 CG MET A 146 -0.038 -7.441 15.664 1.00 7.69 C +ATOM 1108 SD MET A 146 0.512 -8.974 14.905 1.00 8.47 S +ATOM 1109 CE MET A 146 -0.764 -10.075 15.505 1.00 8.34 C +ATOM 1110 N VAL A 147 2.435 -4.186 17.475 1.00 6.83 N +ATOM 1111 CA VAL A 147 3.670 -3.443 17.716 1.00 6.98 C +ATOM 1112 C VAL A 147 4.603 -4.329 18.530 1.00 7.10 C +ATOM 1113 O VAL A 147 4.129 -5.101 19.366 1.00 6.88 O +ATOM 1114 CB VAL A 147 3.440 -2.111 18.476 1.00 6.96 C +ATOM 1115 CG1 VAL A 147 2.855 -1.056 17.554 1.00 6.95 C +ATOM 1116 CG2 VAL A 147 2.551 -2.297 19.700 1.00 6.97 C +ATOM 1117 N PRO A 148 5.926 -4.235 18.288 1.00 7.36 N +ATOM 1118 CA PRO A 148 6.873 -5.082 19.016 1.00 7.61 C +ATOM 1119 C PRO A 148 7.205 -4.543 20.402 1.00 7.87 C +ATOM 1120 O PRO A 148 8.354 -4.192 20.685 1.00 8.27 O +ATOM 1121 CB PRO A 148 8.121 -5.095 18.111 1.00 7.67 C +ATOM 1122 CG PRO A 148 7.769 -4.327 16.892 1.00 7.72 C +ATOM 1123 CD PRO A 148 6.602 -3.466 17.230 1.00 7.54 C +ATOM 1124 N MET A 149 6.194 -4.493 21.259 1.00 8.01 N +ATOM 1125 CA MET A 149 6.380 -4.168 22.670 1.00 8.17 C +ATOM 1126 C MET A 149 7.097 -5.316 23.374 1.00 8.28 C +ATOM 1127 O MET A 149 6.947 -6.476 22.993 1.00 8.47 O +ATOM 1128 CB MET A 149 5.023 -3.932 23.330 1.00 8.18 C +ATOM 1129 CG MET A 149 4.344 -2.646 22.887 1.00 8.22 C +ATOM 1130 SD MET A 149 2.566 -2.626 23.183 1.00 8.53 S +ATOM 1131 CE MET A 149 2.514 -2.739 24.964 1.00 8.41 C +ATOM 1132 N ALA A 150 7.882 -4.989 24.397 1.00 8.48 N +ATOM 1133 CA ALA A 150 8.534 -6.015 25.214 1.00 8.58 C +ATOM 1134 C ALA A 150 7.452 -6.878 25.861 1.00 8.71 C +ATOM 1135 O ALA A 150 6.476 -6.352 26.401 1.00 8.78 O +ATOM 1136 CB ALA A 150 9.409 -5.371 26.278 1.00 8.76 C +ATOM 1137 N ALA A 151 7.615 -8.197 25.809 1.00 8.83 N +ATOM 1138 CA ALA A 151 6.568 -9.108 26.275 1.00 8.89 C +ATOM 1139 C ALA A 151 6.256 -8.922 27.763 1.00 8.94 C +ATOM 1140 O ALA A 151 5.119 -9.097 28.191 1.00 8.69 O +ATOM 1141 CB ALA A 151 6.944 -10.553 25.979 1.00 9.06 C +ATOM 1142 N ASP A 152 7.266 -8.552 28.547 1.00 9.18 N +ATOM 1143 CA ASP A 152 7.075 -8.318 29.987 1.00 9.54 C +ATOM 1144 C ASP A 152 6.688 -6.876 30.351 1.00 9.64 C +ATOM 1145 O ASP A 152 6.599 -6.530 31.530 1.00 9.69 O +ATOM 1146 CB ASP A 152 8.327 -8.749 30.766 1.00 9.88 C +ATOM 1147 CG ASP A 152 9.544 -7.896 30.463 1.00 10.24 C +ATOM 1148 OD1 ASP A 152 9.502 -7.042 29.548 1.00 10.16 O +ATOM 1149 OD2 ASP A 152 10.567 -8.089 31.155 1.00 10.97 O +ATOM 1150 N GLY A 153 6.450 -6.036 29.348 1.00 9.69 N +ATOM 1151 CA GLY A 153 6.152 -4.627 29.573 1.00 9.85 C +ATOM 1152 C GLY A 153 7.347 -3.778 29.968 1.00 10.11 C +ATOM 1153 O GLY A 153 7.168 -2.628 30.365 1.00 10.45 O +ATOM 1154 N GLY A 154 8.556 -4.336 29.853 1.00 10.29 N +ATOM 1155 CA GLY A 154 9.802 -3.603 30.103 1.00 10.57 C +ATOM 1156 C GLY A 154 10.465 -3.876 31.441 1.00 10.85 C +ATOM 1157 O GLY A 154 11.541 -3.343 31.719 1.00 10.95 O +ATOM 1158 N VAL A 155 9.851 -4.709 32.277 1.00 11.37 N +ATOM 1159 CA VAL A 155 10.311 -4.843 33.666 1.00 11.91 C +ATOM 1160 C VAL A 155 11.756 -5.349 33.783 1.00 12.18 C +ATOM 1161 O VAL A 155 12.490 -4.904 34.663 1.00 12.13 O +ATOM 1162 CB VAL A 155 9.372 -5.721 34.539 1.00 12.18 C +ATOM 1163 CG1 VAL A 155 7.965 -5.141 34.595 1.00 12.10 C +ATOM 1164 CG2 VAL A 155 9.329 -7.159 34.058 1.00 12.61 C +ATOM 1165 N SER A 156 12.172 -6.245 32.887 1.00 12.48 N +ATOM 1166 CA SER A 156 13.486 -6.908 33.014 1.00 13.04 C +ATOM 1167 C SER A 156 14.712 -5.988 33.059 1.00 13.17 C +ATOM 1168 O SER A 156 15.715 -6.339 33.686 1.00 13.88 O +ATOM 1169 CB SER A 156 13.683 -7.944 31.903 1.00 13.26 C +ATOM 1170 OG SER A 156 13.818 -7.328 30.640 1.00 13.99 O +ATOM 1171 N AASN A 157 14.652 -4.833 32.405 0.50 12.93 N +ATOM 1172 CA AASN A 157 15.768 -3.884 32.451 0.50 12.84 C +ATOM 1173 C AASN A 157 15.310 -2.464 32.740 0.50 12.43 C +ATOM 1174 O AASN A 157 15.906 -1.504 32.252 0.50 12.58 O +ATOM 1175 CB AASN A 157 16.550 -3.918 31.142 0.50 12.90 C +ATOM 1176 CG AASN A 157 15.704 -3.517 29.953 0.50 13.01 C +ATOM 1177 OD1AASN A 157 14.521 -3.200 30.097 0.50 13.03 O +ATOM 1178 ND2AASN A 157 16.301 -3.538 28.771 0.50 13.28 N +ATOM 1179 N GLU A 158 14.240 -2.340 33.521 1.00 12.01 N +ATOM 1180 CA GLU A 158 13.729 -1.039 33.956 1.00 11.50 C +ATOM 1181 C GLU A 158 13.414 -1.092 35.456 1.00 11.07 C +ATOM 1182 O GLU A 158 12.302 -1.451 35.852 1.00 10.65 O +ATOM 1183 CB GLU A 158 12.481 -0.669 33.149 1.00 11.22 C +ATOM 1184 CG GLU A 158 12.754 -0.505 31.654 1.00 11.03 C +ATOM 1185 CD GLU A 158 11.496 -0.356 30.816 1.00 11.10 C +ATOM 1186 OE1 GLU A 158 10.399 -0.254 31.395 1.00 10.90 O +ATOM 1187 OE2 GLU A 158 11.608 -0.347 29.569 1.00 11.19 O +ATOM 1188 N PRO A 159 14.401 -0.751 36.302 1.00 10.88 N +ATOM 1189 CA PRO A 159 14.253 -0.899 37.754 1.00 10.82 C +ATOM 1190 C PRO A 159 13.034 -0.212 38.365 1.00 10.63 C +ATOM 1191 O PRO A 159 12.498 -0.701 39.354 1.00 10.65 O +ATOM 1192 CB PRO A 159 15.545 -0.284 38.298 1.00 11.00 C +ATOM 1193 CG PRO A 159 16.537 -0.516 37.223 1.00 11.08 C +ATOM 1194 CD PRO A 159 15.776 -0.361 35.936 1.00 10.98 C +ATOM 1195 N ASN A 160 12.607 0.913 37.796 1.00 10.38 N +ATOM 1196 CA ASN A 160 11.455 1.638 38.336 1.00 10.38 C +ATOM 1197 C ASN A 160 10.129 1.249 37.699 1.00 10.05 C +ATOM 1198 O ASN A 160 9.108 1.876 37.976 1.00 10.11 O +ATOM 1199 CB ASN A 160 11.655 3.149 38.221 1.00 10.51 C +ATOM 1200 CG ASN A 160 12.776 3.660 39.100 1.00 10.78 C +ATOM 1201 OD1 ASN A 160 13.607 4.446 38.650 1.00 12.08 O +ATOM 1202 ND2 ASN A 160 12.790 3.242 40.355 1.00 10.73 N +ATOM 1203 N ASN A 161 10.152 0.230 36.841 1.00 9.76 N +ATOM 1204 CA ASN A 161 8.941 -0.333 36.252 1.00 9.64 C +ATOM 1205 C ASN A 161 8.635 -1.678 36.900 1.00 9.58 C +ATOM 1206 O ASN A 161 9.204 -2.700 36.524 1.00 9.75 O +ATOM 1207 CB ASN A 161 9.126 -0.496 34.744 1.00 9.54 C +ATOM 1208 CG ASN A 161 7.911 -1.101 34.059 1.00 9.48 C +ATOM 1209 OD1 ASN A 161 6.861 -1.303 34.674 1.00 9.31 O +ATOM 1210 ND2 ASN A 161 8.052 -1.389 32.771 1.00 9.51 N +ATOM 1211 N LYS A 162 7.758 -1.665 37.900 1.00 9.60 N +ATOM 1212 CA LYS A 162 7.235 -2.898 38.488 1.00 9.84 C +ATOM 1213 C LYS A 162 5.897 -3.301 37.867 1.00 9.29 C +ATOM 1214 O LYS A 162 5.543 -4.478 37.850 1.00 9.29 O +ATOM 1215 CB LYS A 162 7.056 -2.733 39.999 1.00 10.52 C +ATOM 1216 CG LYS A 162 8.343 -2.435 40.754 1.00 11.35 C +ATOM 1217 CD LYS A 162 9.287 -3.622 40.751 1.00 12.08 C +ATOM 1218 CE LYS A 162 10.420 -3.433 41.751 1.00 12.53 C +ATOM 1219 NZ LYS A 162 11.154 -2.152 41.563 1.00 12.97 N +ATOM 1220 N ALA A 163 5.149 -2.325 37.365 1.00 8.73 N +ATOM 1221 CA ALA A 163 3.798 -2.577 36.863 1.00 8.33 C +ATOM 1222 C ALA A 163 3.789 -3.460 35.604 1.00 8.11 C +ATOM 1223 O ALA A 163 3.009 -4.401 35.519 1.00 8.13 O +ATOM 1224 CB ALA A 163 3.076 -1.261 36.615 1.00 8.39 C +ATOM 1225 N GLY A 164 4.645 -3.147 34.634 1.00 7.86 N +ATOM 1226 CA GLY A 164 4.838 -4.001 33.460 1.00 7.70 C +ATOM 1227 C GLY A 164 3.594 -4.337 32.656 1.00 7.57 C +ATOM 1228 O GLY A 164 2.636 -3.564 32.612 1.00 7.35 O +ATOM 1229 N ALA A 165 3.623 -5.501 32.011 1.00 7.42 N +ATOM 1230 CA ALA A 165 2.516 -5.942 31.165 1.00 7.42 C +ATOM 1231 C ALA A 165 1.211 -6.105 31.944 1.00 7.45 C +ATOM 1232 O ALA A 165 0.135 -5.887 31.394 1.00 7.35 O +ATOM 1233 CB ALA A 165 2.876 -7.244 30.462 1.00 7.46 C +ATOM 1234 N GLN A 166 1.314 -6.480 33.218 1.00 7.52 N +ATOM 1235 CA GLN A 166 0.151 -6.661 34.078 1.00 7.78 C +ATOM 1236 C GLN A 166 -0.736 -5.416 34.128 1.00 7.39 C +ATOM 1237 O GLN A 166 -1.949 -5.531 34.320 1.00 7.28 O +ATOM 1238 CB GLN A 166 0.603 -7.031 35.493 1.00 8.25 C +ATOM 1239 CG GLN A 166 -0.536 -7.379 36.432 1.00 8.76 C +ATOM 1240 CD GLN A 166 -0.065 -7.759 37.818 1.00 9.38 C +ATOM 1241 OE1 GLN A 166 1.110 -7.613 38.162 1.00 9.95 O +ATOM 1242 NE2 GLN A 166 -0.988 -8.241 38.626 1.00 9.89 N +ATOM 1243 N TYR A 167 -0.129 -4.241 33.983 1.00 7.16 N +ATOM 1244 CA TYR A 167 -0.863 -2.974 33.970 1.00 7.01 C +ATOM 1245 C TYR A 167 -0.769 -2.239 32.634 1.00 6.88 C +ATOM 1246 O TYR A 167 -1.014 -1.037 32.565 1.00 6.76 O +ATOM 1247 CB TYR A 167 -0.404 -2.088 35.143 1.00 7.07 C +ATOM 1248 CG TYR A 167 -0.825 -2.690 36.455 1.00 7.12 C +ATOM 1249 CD1 TYR A 167 -0.080 -3.702 37.044 1.00 7.16 C +ATOM 1250 CD2 TYR A 167 -1.995 -2.285 37.087 1.00 7.22 C +ATOM 1251 CE1 TYR A 167 -0.484 -4.288 38.228 1.00 7.23 C +ATOM 1252 CE2 TYR A 167 -2.407 -2.872 38.268 1.00 7.24 C +ATOM 1253 CZ TYR A 167 -1.640 -3.869 38.840 1.00 7.26 C +ATOM 1254 OH TYR A 167 -2.047 -4.454 40.023 1.00 7.62 O +ATOM 1255 N GLY A 168 -0.436 -2.962 31.569 1.00 6.75 N +ATOM 1256 CA GLY A 168 -0.485 -2.400 30.225 1.00 6.71 C +ATOM 1257 C GLY A 168 0.572 -1.354 29.962 1.00 6.76 C +ATOM 1258 O GLY A 168 0.338 -0.402 29.226 1.00 6.58 O +ATOM 1259 N VAL A 169 1.747 -1.548 30.552 1.00 6.79 N +ATOM 1260 CA VAL A 169 2.885 -0.653 30.356 1.00 6.95 C +ATOM 1261 C VAL A 169 3.705 -1.123 29.151 1.00 7.02 C +ATOM 1262 O VAL A 169 3.719 -2.314 28.819 1.00 7.16 O +ATOM 1263 CB VAL A 169 3.773 -0.627 31.620 1.00 7.05 C +ATOM 1264 CG1 VAL A 169 4.985 0.275 31.434 1.00 7.11 C +ATOM 1265 CG2 VAL A 169 2.957 -0.190 32.830 1.00 7.04 C +ATOM 1266 N GLY A 170 4.376 -0.180 28.487 1.00 7.04 N +ATOM 1267 CA GLY A 170 5.343 -0.515 27.451 1.00 7.18 C +ATOM 1268 C GLY A 170 4.987 -0.099 26.038 1.00 7.16 C +ATOM 1269 O GLY A 170 5.717 -0.430 25.119 1.00 7.27 O +ATOM 1270 N TYR A 171 3.880 0.618 25.846 1.00 7.05 N +ATOM 1271 CA TYR A 171 3.442 0.971 24.491 1.00 7.08 C +ATOM 1272 C TYR A 171 4.470 1.804 23.745 1.00 7.18 C +ATOM 1273 O TYR A 171 5.151 2.651 24.331 1.00 7.18 O +ATOM 1274 CB TYR A 171 2.122 1.737 24.512 1.00 7.06 C +ATOM 1275 CG TYR A 171 1.515 1.961 23.135 1.00 6.97 C +ATOM 1276 CD1 TYR A 171 1.025 0.897 22.393 1.00 7.01 C +ATOM 1277 CD2 TYR A 171 1.429 3.235 22.586 1.00 7.02 C +ATOM 1278 CE1 TYR A 171 0.475 1.090 21.133 1.00 6.96 C +ATOM 1279 CE2 TYR A 171 0.866 3.442 21.340 1.00 6.99 C +ATOM 1280 CZ TYR A 171 0.388 2.363 20.616 1.00 6.96 C +ATOM 1281 OH TYR A 171 -0.161 2.562 19.365 1.00 7.10 O +ATOM 1282 N CYX A 172 4.548 1.542 22.444 1.00 7.32 N +ATOM 1283 CA CYX A 172 5.326 2.318 21.490 1.00 7.62 C +ATOM 1284 C CYX A 172 4.597 2.164 20.165 1.00 7.57 C +ATOM 1285 O CYX A 172 3.838 1.212 19.986 1.00 7.24 O +ATOM 1286 CB CYX A 172 6.750 1.764 21.378 1.00 7.84 C +ATOM 1287 SG CYX A 172 6.872 0.017 20.889 1.00 8.47 S +ATOM 1288 N ASP A 173 4.799 3.093 19.236 1.00 7.76 N +ATOM 1289 CA ASP A 173 4.327 2.888 17.864 1.00 8.06 C +ATOM 1290 C ASP A 173 5.075 3.789 16.883 1.00 8.20 C +ATOM 1291 O ASP A 173 6.016 4.488 17.280 1.00 7.93 O +ATOM 1292 CB ASP A 173 2.785 2.948 17.761 1.00 8.19 C +ATOM 1293 CG ASP A 173 2.212 4.346 17.835 1.00 8.48 C +ATOM 1294 OD1 ASP A 173 2.903 5.331 17.524 1.00 8.52 O +ATOM 1295 OD2 ASP A 173 1.012 4.454 18.187 1.00 8.86 O +ATOM 1296 N ASER A 174 4.665 3.768 15.616 0.70 8.34 N +ATOM 1297 CA ASER A 174 5.409 4.444 14.553 0.70 8.58 C +ATOM 1298 C ASER A 174 5.187 5.961 14.533 0.70 8.92 C +ATOM 1299 O ASER A 174 5.831 6.668 13.758 0.70 8.87 O +ATOM 1300 CB ASER A 174 5.048 3.841 13.194 0.70 8.62 C +ATOM 1301 OG ASER A 174 3.723 4.169 12.836 0.70 8.56 O +ATOM 1302 N GLN A 175 4.289 6.455 15.383 1.00 9.36 N +ATOM 1303 CA GLN A 175 4.103 7.895 15.573 1.00 10.11 C +ATOM 1304 C GLN A 175 5.029 8.459 16.649 1.00 10.13 C +ATOM 1305 O GLN A 175 5.055 9.674 16.860 1.00 10.19 O +ATOM 1306 CB GLN A 175 2.657 8.213 15.968 1.00 10.81 C +ATOM 1307 CG GLN A 175 1.607 7.720 14.992 1.00 11.51 C +ATOM 1308 CD GLN A 175 1.852 8.187 13.572 1.00 12.15 C +ATOM 1309 OE1 GLN A 175 1.653 7.432 12.623 1.00 13.36 O +ATOM 1310 NE2 GLN A 175 2.294 9.428 13.421 1.00 12.56 N +ATOM 1311 N CYX A 176 5.775 7.592 17.333 1.00 10.33 N +ATOM 1312 CA CYX A 176 6.654 8.014 18.430 1.00 10.62 C +ATOM 1313 C CYX A 176 5.887 8.880 19.436 1.00 10.67 C +ATOM 1314 O CYX A 176 6.295 10.004 19.719 1.00 10.67 O +ATOM 1315 CB CYX A 176 7.872 8.768 17.882 1.00 10.86 C +ATOM 1316 SG CYX A 176 9.003 7.757 16.910 1.00 11.43 S +ATOM 1317 N PRO A 177 4.762 8.363 19.968 1.00 10.67 N +ATOM 1318 CA PRO A 177 3.866 9.186 20.777 1.00 10.84 C +ATOM 1319 C PRO A 177 4.541 9.793 21.997 1.00 11.10 C +ATOM 1320 O PRO A 177 5.231 9.097 22.746 1.00 11.03 O +ATOM 1321 CB PRO A 177 2.763 8.207 21.202 1.00 10.71 C +ATOM 1322 CG PRO A 177 3.354 6.852 21.027 1.00 10.82 C +ATOM 1323 CD PRO A 177 4.253 6.987 19.840 1.00 10.61 C +ATOM 1324 N ARG A 178 4.341 11.096 22.166 1.00 11.65 N +ATOM 1325 CA ARG A 178 4.834 11.812 23.329 1.00 12.00 C +ATOM 1326 C ARG A 178 3.746 12.038 24.393 1.00 11.95 C +ATOM 1327 O ARG A 178 4.040 12.578 25.461 1.00 11.69 O +ATOM 1328 CB ARG A 178 5.455 13.145 22.888 1.00 12.64 C +ATOM 1329 CG ARG A 178 6.678 12.997 21.984 1.00 13.20 C +ATOM 1330 CD ARG A 178 7.063 14.318 21.336 1.00 14.08 C +ATOM 1331 NE ARG A 178 7.351 15.339 22.339 1.00 14.98 N +ATOM 1332 CZ ARG A 178 7.454 16.644 22.096 1.00 15.63 C +ATOM 1333 NH1 ARG A 178 7.303 17.127 20.866 1.00 16.05 N +ATOM 1334 NH2 ARG A 178 7.725 17.475 23.097 1.00 16.08 N +ATOM 1335 N AASP A 179 2.510 11.611 24.127 0.50 11.97 N +ATOM 1336 CA AASP A 179 1.426 11.779 25.099 0.50 12.06 C +ATOM 1337 C AASP A 179 1.411 10.689 26.179 0.50 11.93 C +ATOM 1338 O AASP A 179 0.562 10.706 27.077 0.50 11.99 O +ATOM 1339 CB AASP A 179 0.070 11.841 24.390 0.50 12.43 C +ATOM 1340 CG AASP A 179 -0.424 10.482 23.951 0.50 12.68 C +ATOM 1341 OD1AASP A 179 0.414 9.613 23.637 0.50 13.14 O +ATOM 1342 OD2AASP A 179 -1.658 10.291 23.911 0.50 13.06 O +ATOM 1343 N LEU A 180 2.377 9.775 26.123 1.00 11.90 N +ATOM 1344 CA LEU A 180 2.460 8.680 27.087 1.00 11.78 C +ATOM 1345 C LEU A 180 2.986 9.206 28.415 1.00 11.29 C +ATOM 1346 O LEU A 180 3.918 10.009 28.443 1.00 11.03 O +ATOM 1347 CB LEU A 180 3.381 7.578 26.561 1.00 11.98 C +ATOM 1348 CG LEU A 180 2.967 6.990 25.204 1.00 12.40 C +ATOM 1349 CD1 LEU A 180 4.015 5.999 24.729 1.00 12.63 C +ATOM 1350 CD2 LEU A 180 1.592 6.343 25.262 1.00 12.71 C +ATOM 1351 N LYS A 181 2.381 8.760 29.514 1.00 10.97 N +ATOM 1352 CA LYS A 181 2.800 9.185 30.846 1.00 11.06 C +ATOM 1353 C LYS A 181 4.058 8.467 31.294 1.00 10.72 C +ATOM 1354 O LYS A 181 4.858 9.029 32.039 1.00 10.15 O +ATOM 1355 CB LYS A 181 1.687 8.942 31.855 1.00 11.50 C +ATOM 1356 CG LYS A 181 0.466 9.791 31.580 1.00 12.03 C +ATOM 1357 CD LYS A 181 -0.764 9.236 32.272 1.00 12.58 C +ATOM 1358 CE LYS A 181 -2.018 9.780 31.626 1.00 12.80 C +ATOM 1359 NZ LYS A 181 -3.243 9.355 32.342 1.00 12.88 N +ATOM 1360 N PHE A 182 4.217 7.220 30.854 1.00 10.70 N +ATOM 1361 CA PHE A 182 5.409 6.437 31.145 1.00 10.73 C +ATOM 1362 C PHE A 182 6.041 5.871 29.890 1.00 10.66 C +ATOM 1363 O PHE A 182 5.348 5.309 29.041 1.00 10.70 O +ATOM 1364 CB PHE A 182 5.071 5.303 32.108 1.00 10.88 C +ATOM 1365 CG PHE A 182 4.842 5.777 33.500 1.00 10.91 C +ATOM 1366 CD1 PHE A 182 5.903 5.908 34.377 1.00 11.10 C +ATOM 1367 CD2 PHE A 182 3.576 6.148 33.919 1.00 11.15 C +ATOM 1368 CE1 PHE A 182 5.703 6.379 35.656 1.00 11.07 C +ATOM 1369 CE2 PHE A 182 3.368 6.616 35.199 1.00 11.14 C +ATOM 1370 CZ PHE A 182 4.435 6.741 36.070 1.00 11.21 C +ATOM 1371 N ILE A 183 7.361 6.021 29.790 1.00 10.63 N +ATOM 1372 CA ILE A 183 8.132 5.498 28.666 1.00 10.77 C +ATOM 1373 C ILE A 183 9.433 4.875 29.171 1.00 11.15 C +ATOM 1374 O ILE A 183 10.242 5.543 29.820 1.00 11.19 O +ATOM 1375 CB ILE A 183 8.473 6.595 27.633 1.00 10.70 C +ATOM 1376 CG1 ILE A 183 7.198 7.255 27.095 1.00 10.76 C +ATOM 1377 CG2 ILE A 183 9.288 6.006 26.486 1.00 10.69 C +ATOM 1378 CD1 ILE A 183 7.449 8.477 26.228 1.00 10.79 C +ATOM 1379 N ALA A 184 9.611 3.591 28.870 1.00 11.60 N +ATOM 1380 CA ALA A 184 10.829 2.852 29.197 1.00 11.80 C +ATOM 1381 C ALA A 184 11.237 2.956 30.668 1.00 11.91 C +ATOM 1382 O ALA A 184 12.417 3.102 30.978 1.00 12.22 O +ATOM 1383 CB ALA A 184 11.973 3.292 28.287 1.00 11.96 C +ATOM 1384 N GLY A 185 10.255 2.877 31.563 1.00 11.85 N +ATOM 1385 CA GLY A 185 10.515 2.813 33.002 1.00 11.90 C +ATOM 1386 C GLY A 185 10.761 4.151 33.683 1.00 11.84 C +ATOM 1387 O GLY A 185 11.231 4.192 34.823 1.00 12.43 O +ATOM 1388 N SER A 186 10.437 5.240 32.991 1.00 11.52 N +ATOM 1389 CA SER A 186 10.483 6.590 33.556 1.00 11.55 C +ATOM 1390 C SER A 186 9.166 7.279 33.255 1.00 11.07 C +ATOM 1391 O SER A 186 8.507 6.959 32.265 1.00 10.84 O +ATOM 1392 CB SER A 186 11.608 7.410 32.926 1.00 11.97 C +ATOM 1393 OG SER A 186 12.878 6.897 33.260 1.00 12.85 O +ATOM 1394 N ALA A 187 8.784 8.236 34.095 1.00 10.52 N +ATOM 1395 CA ALA A 187 7.658 9.095 33.761 1.00 10.43 C +ATOM 1396 C ALA A 187 8.064 10.059 32.651 1.00 10.45 C +ATOM 1397 O ALA A 187 9.238 10.167 32.305 1.00 10.67 O +ATOM 1398 CB ALA A 187 7.170 9.859 34.976 1.00 10.38 C +ATOM 1399 N ASN A 188 7.077 10.750 32.102 1.00 10.40 N +ATOM 1400 CA ASN A 188 7.287 11.710 31.023 1.00 10.57 C +ATOM 1401 C ASN A 188 6.849 13.115 31.460 1.00 11.04 C +ATOM 1402 O ASN A 188 6.396 13.923 30.651 1.00 11.51 O +ATOM 1403 CB ASN A 188 6.509 11.237 29.786 1.00 10.30 C +ATOM 1404 CG ASN A 188 7.034 11.822 28.482 1.00 10.08 C +ATOM 1405 OD1 ASN A 188 8.171 12.302 28.394 1.00 10.02 O +ATOM 1406 ND2 ASN A 188 6.200 11.776 27.453 1.00 9.94 N +ATOM 1407 N VAL A 189 7.000 13.398 32.752 1.00 11.35 N +ATOM 1408 CA VAL A 189 6.609 14.693 33.326 1.00 11.61 C +ATOM 1409 C VAL A 189 7.512 15.849 32.883 1.00 11.87 C +ATOM 1410 O VAL A 189 7.044 16.982 32.733 1.00 11.79 O +ATOM 1411 CB VAL A 189 6.548 14.633 34.879 1.00 11.62 C +ATOM 1412 CG1 VAL A 189 7.906 14.313 35.498 1.00 11.70 C +ATOM 1413 CG2 VAL A 189 6.007 15.931 35.455 1.00 11.61 C +ATOM 1414 N GLN A 190 8.796 15.567 32.677 1.00 12.20 N +ATOM 1415 CA GLN A 190 9.728 16.598 32.229 1.00 12.91 C +ATOM 1416 C GLN A 190 9.358 17.039 30.817 1.00 13.12 C +ATOM 1417 O GLN A 190 9.231 16.216 29.908 1.00 13.03 O +ATOM 1418 CB GLN A 190 11.166 16.094 32.286 1.00 13.26 C +ATOM 1419 CG GLN A 190 11.680 15.938 33.707 1.00 13.80 C +ATOM 1420 CD GLN A 190 13.079 15.375 33.763 1.00 14.44 C +ATOM 1421 OE1 GLN A 190 13.329 14.374 34.436 1.00 14.53 O +ATOM 1422 NE2 GLN A 190 14.003 16.006 33.044 1.00 14.98 N +ATOM 1423 N GLY A 191 9.153 18.340 30.650 1.00 13.44 N +ATOM 1424 CA GLY A 191 8.712 18.890 29.375 1.00 14.02 C +ATOM 1425 C GLY A 191 7.224 18.745 29.099 1.00 14.35 C +ATOM 1426 O GLY A 191 6.773 19.059 27.995 1.00 14.46 O +ATOM 1427 N TRP A 192 6.448 18.288 30.081 1.00 14.93 N +ATOM 1428 CA TRP A 192 5.012 18.093 29.876 1.00 15.51 C +ATOM 1429 C TRP A 192 4.303 19.422 29.662 1.00 16.83 C +ATOM 1430 O TRP A 192 4.479 20.359 30.440 1.00 17.29 O +ATOM 1431 CB TRP A 192 4.364 17.368 31.053 1.00 15.29 C +ATOM 1432 CG TRP A 192 2.952 16.913 30.777 1.00 14.87 C +ATOM 1433 CD1 TRP A 192 1.797 17.576 31.085 1.00 14.84 C +ATOM 1434 CD2 TRP A 192 2.556 15.692 30.139 1.00 14.70 C +ATOM 1435 NE1 TRP A 192 0.705 16.839 30.683 1.00 14.64 N +ATOM 1436 CE2 TRP A 192 1.145 15.679 30.101 1.00 14.68 C +ATOM 1437 CE3 TRP A 192 3.258 14.601 29.608 1.00 14.58 C +ATOM 1438 CZ2 TRP A 192 0.422 14.623 29.542 1.00 14.68 C +ATOM 1439 CZ3 TRP A 192 2.538 13.550 29.059 1.00 14.63 C +ATOM 1440 CH2 TRP A 192 1.133 13.574 29.028 1.00 14.58 C +ATOM 1441 N GLU A 193 3.515 19.493 28.597 1.00 18.38 N +ATOM 1442 CA GLU A 193 2.703 20.659 28.315 1.00 20.12 C +ATOM 1443 C GLU A 193 1.310 20.206 27.907 1.00 20.21 C +ATOM 1444 O GLU A 193 1.172 19.272 27.113 1.00 19.58 O +ATOM 1445 CB GLU A 193 3.333 21.489 27.195 1.00 21.59 C +ATOM 1446 CG GLU A 193 4.644 22.175 27.570 1.00 23.22 C +ATOM 1447 CD GLU A 193 4.492 23.255 28.634 1.00 24.78 C +ATOM 1448 OE1 GLU A 193 3.345 23.655 28.945 1.00 26.87 O +ATOM 1449 OE2 GLU A 193 5.528 23.711 29.167 1.00 26.80 O +ATOM 1450 N PRO A 194 0.267 20.851 28.458 1.00 20.53 N +ATOM 1451 CA PRO A 194 -1.089 20.617 27.971 1.00 21.54 C +ATOM 1452 C PRO A 194 -1.204 20.880 26.471 1.00 22.80 C +ATOM 1453 O PRO A 194 -0.604 21.830 25.965 1.00 23.49 O +ATOM 1454 CB PRO A 194 -1.915 21.638 28.755 1.00 21.13 C +ATOM 1455 CG PRO A 194 -1.175 21.798 30.034 1.00 20.85 C +ATOM 1456 CD PRO A 194 0.273 21.714 29.656 1.00 20.62 C +ATOM 1457 N ALA A 195 -1.957 20.037 25.773 1.00 24.71 N +ATOM 1458 CA ALA A 195 -2.142 20.178 24.327 1.00 26.41 C +ATOM 1459 C ALA A 195 -3.544 19.726 23.942 1.00 27.87 C +ATOM 1460 O ALA A 195 -3.947 18.601 24.242 1.00 28.71 O +ATOM 1461 CB ALA A 195 -1.097 19.371 23.574 1.00 26.39 C +ATOM 1462 N OLS A 196 -4.277 20.617 23.280 1.00 29.81 N +ATOM 1463 CA OLS A 196 -5.675 20.378 22.933 1.00 31.13 C +ATOM 1464 C OLS A 196 -5.867 19.271 21.897 1.00 30.70 C +ATOM 1465 O OLS A 196 -6.911 18.620 21.884 1.00 30.01 O +ATOM 1466 CB OLS A 196 -6.307 21.663 22.402 1.00 32.82 C +ATOM 1467 OG OLS A 196 -5.736 22.014 21.148 1.00 34.58 O +ATOM 1468 N ASN A 197 -4.869 19.067 21.036 1.00 30.00 N +ATOM 1469 CA ASN A 197 -4.979 18.091 19.944 1.00 30.05 C +ATOM 1470 C ASN A 197 -4.353 16.727 20.261 1.00 29.94 C +ATOM 1471 O ASN A 197 -3.935 16.004 19.356 1.00 29.69 O +ATOM 1472 CB ASN A 197 -4.420 18.674 18.632 1.00 30.24 C +ATOM 1473 CG ASN A 197 -2.938 18.993 18.700 1.00 30.50 C +ATOM 1474 OD1 ASN A 197 -2.324 18.980 19.769 1.00 30.46 O +ATOM 1475 ND2 ASN A 197 -2.355 19.292 17.544 1.00 30.80 N +ATOM 1476 N SER A 198 -4.318 16.377 21.546 1.00 30.09 N +ATOM 1477 CA SER A 198 -3.878 15.062 21.998 1.00 30.34 C +ATOM 1478 C SER A 198 -4.972 14.408 22.835 1.00 30.56 C +ATOM 1479 O SER A 198 -5.735 15.093 23.519 1.00 30.00 O +ATOM 1480 CB SER A 198 -2.599 15.190 22.819 1.00 30.72 C +ATOM 1481 OG SER A 198 -2.353 14.005 23.550 1.00 30.96 O +ATOM 1482 N GLY A 199 -2.001 15.914 26.955 1.00 17.41 N +ATOM 1483 CA GLY A 199 -0.735 16.643 26.950 1.00 17.04 C +ATOM 1484 C GLY A 199 0.371 15.909 26.225 1.00 16.96 C +ATOM 1485 O GLY A 199 0.175 14.796 25.738 1.00 17.18 O +ATOM 1486 N ALEU A 200 1.532 16.550 26.139 0.80 16.93 N +ATOM 1487 CA ALEU A 200 2.694 15.997 25.455 0.80 17.10 C +ATOM 1488 C ALEU A 200 3.909 16.192 26.342 0.80 16.29 C +ATOM 1489 O ALEU A 200 4.120 17.279 26.877 0.80 16.21 O +ATOM 1490 CB ALEU A 200 2.931 16.715 24.126 0.80 17.63 C +ATOM 1491 CG ALEU A 200 1.792 16.690 23.105 0.80 18.22 C +ATOM 1492 CD1ALEU A 200 2.051 17.705 22.003 0.80 18.52 C +ATOM 1493 CD2ALEU A 200 1.612 15.293 22.532 0.80 18.66 C +ATOM 1494 N GLY A 201 4.694 15.136 26.505 1.00 15.42 N +ATOM 1495 CA GLY A 201 5.917 15.192 27.300 1.00 14.72 C +ATOM 1496 C GLY A 201 7.170 15.363 26.470 1.00 14.03 C +ATOM 1497 O GLY A 201 7.123 15.374 25.239 1.00 13.50 O +ATOM 1498 N GLY A 202 8.303 15.465 27.157 1.00 13.39 N +ATOM 1499 CA GLY A 202 9.591 15.638 26.509 1.00 13.43 C +ATOM 1500 C GLY A 202 10.030 14.497 25.606 1.00 13.24 C +ATOM 1501 O GLY A 202 10.743 14.722 24.632 1.00 13.76 O +ATOM 1502 N ANLN A 203 9.599 13.276 25.913 0.50 13.08 N +ATOM 1503 CA ANLN A 203 10.021 12.116 25.139 0.50 13.01 C +ATOM 1504 C ANLN A 203 8.883 11.351 24.515 0.50 12.10 C +ATOM 1505 O ANLN A 203 7.732 11.457 24.941 0.50 11.74 O +ATOM 1506 CB ANLN A 203 10.886 11.197 25.993 0.50 13.64 C +ATOM 1507 CG ANLN A 203 12.128 11.898 26.470 0.50 14.42 C +ATOM 1508 OD1ANLN A 203 13.235 11.653 25.990 0.50 14.65 O +ATOM 1509 ND2ANLN A 203 11.942 12.808 27.404 0.50 15.60 N +ATOM 1510 N GLY A 204 9.233 10.597 23.479 1.00 11.47 N +ATOM 1511 CA GLY A 204 8.268 9.777 22.746 1.00 10.77 C +ATOM 1512 C GLY A 204 8.742 8.342 22.692 1.00 9.92 C +ATOM 1513 O GLY A 204 9.906 8.046 22.946 1.00 9.66 O +ATOM 1514 N SER A 205 7.827 7.445 22.343 1.00 9.14 N +ATOM 1515 CA SER A 205 8.083 6.008 22.397 1.00 8.87 C +ATOM 1516 C SER A 205 7.932 5.386 21.011 1.00 8.78 C +ATOM 1517 O SER A 205 6.815 5.148 20.558 1.00 8.67 O +ATOM 1518 CB SER A 205 7.107 5.361 23.379 1.00 8.83 C +ATOM 1519 OG SER A 205 7.391 3.990 23.557 1.00 8.77 O +ATOM 1520 N CYX A 206 9.061 5.100 20.365 1.00 8.78 N +ATOM 1521 CA CYX A 206 9.090 4.708 18.952 1.00 9.02 C +ATOM 1522 C CYX A 206 9.225 3.210 18.765 1.00 8.63 C +ATOM 1523 O CYX A 206 9.985 2.567 19.477 1.00 8.51 O +ATOM 1524 CB CYX A 206 10.292 5.348 18.253 1.00 9.58 C +ATOM 1525 SG CYX A 206 10.391 7.144 18.305 1.00 10.90 S +ATOM 1526 N CYX A 207 8.514 2.670 17.779 1.00 8.19 N +ATOM 1527 CA CYX A 207 8.792 1.322 17.274 1.00 7.99 C +ATOM 1528 C CYX A 207 8.068 1.100 15.956 1.00 7.68 C +ATOM 1529 O CYX A 207 7.289 1.950 15.521 1.00 7.42 O +ATOM 1530 CB CYX A 207 8.437 0.226 18.301 1.00 8.09 C +ATOM 1531 SG CYX A 207 6.719 0.110 18.836 1.00 8.36 S +ATOM 1532 N ALA A 208 8.343 -0.030 15.310 1.00 7.39 N +ATOM 1533 CA ALA A 208 7.627 -0.399 14.089 1.00 7.24 C +ATOM 1534 C ALA A 208 6.170 -0.695 14.437 1.00 7.20 C +ATOM 1535 O ALA A 208 5.827 -0.864 15.606 1.00 7.16 O +ATOM 1536 CB ALA A 208 8.278 -1.606 13.436 1.00 7.29 C +ATOM 1537 N GLU A 209 5.312 -0.733 13.426 1.00 7.02 N +ATOM 1538 CA GLU A 209 3.883 -0.868 13.672 1.00 7.21 C +ATOM 1539 C GLU A 209 3.201 -1.488 12.474 1.00 7.07 C +ATOM 1540 O GLU A 209 3.358 -1.016 11.358 1.00 6.89 O +ATOM 1541 CB GLU A 209 3.281 0.504 13.957 1.00 7.43 C +ATOM 1542 CG GLU A 209 1.786 0.496 14.240 1.00 7.73 C +ATOM 1543 CD GLU A 209 1.221 1.883 14.467 1.00 7.96 C +ATOM 1544 OE1 GLU A 209 1.993 2.863 14.565 1.00 8.15 O +ATOM 1545 OE2 GLU A 209 -0.020 1.995 14.564 1.00 8.54 O +ATOM 1546 N LEU A 210 2.432 -2.541 12.721 1.00 7.05 N +ATOM 1547 CA LEU A 210 1.671 -3.191 11.672 1.00 7.15 C +ATOM 1548 C LEU A 210 0.190 -2.946 11.898 1.00 7.06 C +ATOM 1549 O LEU A 210 -0.425 -3.606 12.728 1.00 6.87 O +ATOM 1550 CB LEU A 210 1.960 -4.683 11.670 1.00 7.44 C +ATOM 1551 CG LEU A 210 1.112 -5.507 10.705 1.00 7.71 C +ATOM 1552 CD1 LEU A 210 1.396 -5.128 9.260 1.00 7.82 C +ATOM 1553 CD2 LEU A 210 1.368 -6.984 10.933 1.00 7.87 C +ATOM 1554 N ASP A 211 -0.378 -1.990 11.175 1.00 6.90 N +ATOM 1555 CA ASP A 211 -1.804 -1.703 11.305 1.00 7.01 C +ATOM 1556 C ASP A 211 -2.597 -2.646 10.421 1.00 6.67 C +ATOM 1557 O ASP A 211 -2.921 -2.337 9.273 1.00 6.65 O +ATOM 1558 CB ASP A 211 -2.089 -0.242 10.996 1.00 7.28 C +ATOM 1559 CG ASP A 211 -1.401 0.685 11.968 1.00 7.67 C +ATOM 1560 OD1 ASP A 211 -1.418 0.382 13.186 1.00 8.13 O +ATOM 1561 OD2 ASP A 211 -0.834 1.694 11.522 1.00 8.40 O +ATOM 1562 N ILE A 212 -2.891 -3.816 10.977 1.00 6.36 N +ATOM 1563 CA ILE A 212 -3.672 -4.839 10.295 1.00 6.20 C +ATOM 1564 C ILE A 212 -5.032 -4.252 9.920 1.00 6.03 C +ATOM 1565 O ILE A 212 -5.530 -4.478 8.823 1.00 6.10 O +ATOM 1566 CB ILE A 212 -3.877 -6.097 11.179 1.00 6.27 C +ATOM 1567 CG1 ILE A 212 -2.540 -6.793 11.481 1.00 6.23 C +ATOM 1568 CG2 ILE A 212 -4.835 -7.085 10.519 1.00 6.31 C +ATOM 1569 CD1 ILE A 212 -2.642 -7.924 12.485 1.00 6.28 C +ATOM 1570 N TRP A 213 -5.615 -3.489 10.837 1.00 5.87 N +ATOM 1571 CA TRP A 213 -6.984 -3.020 10.683 1.00 5.84 C +ATOM 1572 C TRP A 213 -7.200 -1.678 11.355 1.00 5.92 C +ATOM 1573 O TRP A 213 -7.104 -1.567 12.573 1.00 5.87 O +ATOM 1574 CB TRP A 213 -7.925 -4.049 11.310 1.00 5.74 C +ATOM 1575 CG TRP A 213 -9.389 -3.796 11.112 1.00 5.68 C +ATOM 1576 CD1 TRP A 213 -10.292 -3.450 12.073 1.00 5.68 C +ATOM 1577 CD2 TRP A 213 -10.127 -3.900 9.886 1.00 5.68 C +ATOM 1578 NE1 TRP A 213 -11.545 -3.330 11.523 1.00 5.74 N +ATOM 1579 CE2 TRP A 213 -11.470 -3.593 10.182 1.00 5.64 C +ATOM 1580 CE3 TRP A 213 -9.782 -4.209 8.564 1.00 5.68 C +ATOM 1581 CZ2 TRP A 213 -12.466 -3.588 9.206 1.00 5.64 C +ATOM 1582 CZ3 TRP A 213 -10.781 -4.206 7.593 1.00 5.63 C +ATOM 1583 CH2 TRP A 213 -12.103 -3.897 7.925 1.00 5.63 C +ATOM 1584 N AGLU A 214 -7.489 -0.667 10.549 0.50 5.86 N +ATOM 1585 CA AGLU A 214 -7.959 0.609 11.051 0.50 5.91 C +ATOM 1586 C AGLU A 214 -9.185 0.953 10.244 0.50 5.93 C +ATOM 1587 O AGLU A 214 -9.108 1.117 9.026 0.50 5.91 O +ATOM 1588 CB AGLU A 214 -6.888 1.669 10.893 0.50 5.92 C +ATOM 1589 CG AGLU A 214 -5.748 1.516 11.877 0.50 5.93 C +ATOM 1590 CD AGLU A 214 -4.756 2.637 11.741 0.50 5.99 C +ATOM 1591 OE1AGLU A 214 -3.914 2.572 10.827 0.50 6.13 O +ATOM 1592 OE2AGLU A 214 -4.838 3.582 12.542 0.50 6.08 O +ATOM 1593 N ALA A 215 -10.326 1.036 10.915 1.00 5.95 N +ATOM 1594 CA ALA A 215 -11.595 1.091 10.196 1.00 5.98 C +ATOM 1595 C ALA A 215 -12.779 1.584 10.991 1.00 6.07 C +ATOM 1596 O ALA A 215 -12.825 1.504 12.222 1.00 6.07 O +ATOM 1597 CB ALA A 215 -11.925 -0.291 9.643 1.00 5.99 C +ATOM 1598 N ASN A 216 -13.752 2.076 10.237 1.00 6.14 N +ATOM 1599 CA ASN A 216 -15.099 2.300 10.733 1.00 6.31 C +ATOM 1600 C ASN A 216 -16.060 1.764 9.675 1.00 6.54 C +ATOM 1601 O ASN A 216 -15.642 1.023 8.797 1.00 6.50 O +ATOM 1602 CB ASN A 216 -15.323 3.780 11.061 1.00 6.26 C +ATOM 1603 CG ASN A 216 -14.917 4.715 9.934 1.00 6.20 C +ATOM 1604 OD1 ASN A 216 -15.172 4.449 8.766 1.00 6.23 O +ATOM 1605 ND2 ASN A 216 -14.277 5.831 10.294 1.00 6.18 N +ATOM 1606 N SER A 217 -17.333 2.134 9.744 1.00 6.92 N +ATOM 1607 CA SER A 217 -18.304 1.662 8.759 1.00 7.25 C +ATOM 1608 C SER A 217 -18.132 2.262 7.354 1.00 7.27 C +ATOM 1609 O SER A 217 -18.744 1.768 6.405 1.00 7.53 O +ATOM 1610 CB SER A 217 -19.735 1.911 9.247 1.00 7.51 C +ATOM 1611 OG SER A 217 -20.020 3.287 9.336 1.00 7.97 O +ATOM 1612 N AILE A 218 -17.327 3.317 7.224 0.50 7.33 N +ATOM 1613 CA AILE A 218 -17.137 3.995 5.944 0.50 7.37 C +ATOM 1614 C AILE A 218 -15.910 3.491 5.201 0.50 7.28 C +ATOM 1615 O AILE A 218 -16.003 3.099 4.034 0.50 7.27 O +ATOM 1616 CB AILE A 218 -16.984 5.512 6.127 0.50 7.51 C +ATOM 1617 CG1AILE A 218 -18.258 6.106 6.719 0.50 7.67 C +ATOM 1618 CG2AILE A 218 -16.656 6.170 4.801 0.50 7.48 C +ATOM 1619 CD1AILE A 218 -18.322 5.971 8.220 0.50 7.74 C +ATOM 1620 N SER A 219 -14.760 3.517 5.874 1.00 7.20 N +ATOM 1621 CA SER A 219 -13.491 3.148 5.246 1.00 7.17 C +ATOM 1622 C SER A 219 -12.628 2.281 6.149 1.00 6.88 C +ATOM 1623 O SER A 219 -12.774 2.294 7.380 1.00 6.77 O +ATOM 1624 CB SER A 219 -12.705 4.406 4.875 1.00 7.36 C +ATOM 1625 OG SER A 219 -13.352 5.118 3.837 1.00 7.93 O +ATOM 1626 N ALA A 220 -11.719 1.547 5.515 1.00 6.58 N +ATOM 1627 CA ALA A 220 -10.762 0.693 6.208 1.00 6.51 C +ATOM 1628 C ALA A 220 -9.397 0.821 5.555 1.00 6.39 C +ATOM 1629 O ALA A 220 -9.296 1.021 4.341 1.00 6.51 O +ATOM 1630 CB ALA A 220 -11.226 -0.756 6.181 1.00 6.44 C +ATOM 1631 N ALA A 221 -8.346 0.693 6.356 1.00 6.30 N +ATOM 1632 CA ALA A 221 -6.988 0.714 5.838 1.00 6.18 C +ATOM 1633 C ALA A 221 -6.136 -0.375 6.485 1.00 6.12 C +ATOM 1634 O ALA A 221 -6.289 -0.696 7.669 1.00 6.06 O +ATOM 1635 CB ALA A 221 -6.354 2.075 6.051 1.00 6.15 C +ATOM 1636 N LEU A 222 -5.247 -0.937 5.670 1.00 5.98 N +ATOM 1637 CA LEU A 222 -4.230 -1.883 6.098 1.00 5.94 C +ATOM 1638 C LEU A 222 -2.893 -1.206 5.844 1.00 5.91 C +ATOM 1639 O LEU A 222 -2.607 -0.815 4.710 1.00 5.94 O +ATOM 1640 CB LEU A 222 -4.342 -3.159 5.270 1.00 6.00 C +ATOM 1641 CG LEU A 222 -3.165 -4.134 5.244 1.00 6.04 C +ATOM 1642 CD1 LEU A 222 -2.895 -4.689 6.630 1.00 6.08 C +ATOM 1643 CD2 LEU A 222 -3.452 -5.246 4.247 1.00 6.12 C +ATOM 1644 N THR A 223 -2.065 -1.089 6.880 1.00 5.84 N +ATOM 1645 CA THR A 223 -0.881 -0.231 6.800 1.00 5.86 C +ATOM 1646 C THR A 223 0.308 -0.703 7.644 1.00 5.81 C +ATOM 1647 O THR A 223 0.349 -0.469 8.847 1.00 5.80 O +ATOM 1648 CB THR A 223 -1.219 1.219 7.220 1.00 5.91 C +ATOM 1649 OG1 THR A 223 -2.417 1.659 6.567 1.00 6.06 O +ATOM 1650 CG2 THR A 223 -0.086 2.158 6.866 1.00 5.95 C +ATOM 1651 N PRO A 224 1.302 -1.342 7.010 1.00 5.97 N +ATOM 1652 CA PRO A 224 2.563 -1.538 7.727 1.00 5.99 C +ATOM 1653 C PRO A 224 3.377 -0.235 7.811 1.00 6.01 C +ATOM 1654 O PRO A 224 3.354 0.572 6.882 1.00 6.13 O +ATOM 1655 CB PRO A 224 3.281 -2.579 6.870 1.00 6.03 C +ATOM 1656 CG PRO A 224 2.751 -2.354 5.498 1.00 6.08 C +ATOM 1657 CD PRO A 224 1.305 -2.024 5.704 1.00 6.06 C +ATOM 1658 N HIS A 225 4.070 -0.046 8.931 1.00 6.05 N +ATOM 1659 CA HIS A 225 4.963 1.104 9.151 1.00 6.10 C +ATOM 1660 C HIS A 225 6.327 0.571 9.549 1.00 6.39 C +ATOM 1661 O HIS A 225 6.436 -0.229 10.484 1.00 6.56 O +ATOM 1662 CB HIS A 225 4.489 1.972 10.317 1.00 6.03 C +ATOM 1663 CG HIS A 225 3.161 2.635 10.121 1.00 5.98 C +ATOM 1664 ND1 HIS A 225 3.033 3.994 9.949 1.00 5.89 N +ATOM 1665 CD2 HIS A 225 1.901 2.142 10.151 1.00 5.89 C +ATOM 1666 CE1 HIS A 225 1.754 4.311 9.867 1.00 5.89 C +ATOM 1667 NE2 HIS A 225 1.046 3.204 9.984 1.00 5.86 N +ATOM 1668 N SER A 226 7.371 1.045 8.882 1.00 6.53 N +ATOM 1669 CA SER A 226 8.732 0.630 9.206 1.00 6.76 C +ATOM 1670 C SER A 226 9.366 1.496 10.307 1.00 6.96 C +ATOM 1671 O SER A 226 8.814 2.524 10.714 1.00 6.96 O +ATOM 1672 CB SER A 226 9.585 0.665 7.943 1.00 6.81 C +ATOM 1673 OG SER A 226 9.572 1.967 7.389 1.00 6.80 O +ATOM 1674 N ALA A 227 10.523 1.047 10.789 1.00 7.36 N +ATOM 1675 CA ALA A 227 11.321 1.778 11.775 1.00 7.69 C +ATOM 1676 C ALA A 227 12.781 1.334 11.709 1.00 8.02 C +ATOM 1677 O ALA A 227 13.071 0.161 11.477 1.00 7.99 O +ATOM 1678 CB ALA A 227 10.772 1.554 13.174 1.00 7.83 C +ATOM 1679 N ASP A 228 13.695 2.277 11.923 1.00 8.58 N +ATOM 1680 CA ASP A 228 15.130 1.974 11.927 1.00 9.00 C +ATOM 1681 C ASP A 228 15.463 0.882 12.939 1.00 9.19 C +ATOM 1682 O ASP A 228 16.211 -0.051 12.645 1.00 9.58 O +ATOM 1683 CB ASP A 228 15.946 3.219 12.278 1.00 9.27 C +ATOM 1684 CG ASP A 228 15.865 4.308 11.227 1.00 9.60 C +ATOM 1685 OD1 ASP A 228 15.435 4.047 10.082 1.00 9.96 O +ATOM 1686 OD2 ASP A 228 16.253 5.442 11.565 1.00 10.04 O +ATOM 1687 N THR A 229 14.921 1.030 14.143 1.00 9.35 N +ATOM 1688 CA THR A 229 14.995 0.008 15.174 1.00 9.43 C +ATOM 1689 C THR A 229 13.566 -0.431 15.436 1.00 9.55 C +ATOM 1690 O THR A 229 12.709 0.388 15.757 1.00 9.58 O +ATOM 1691 CB THR A 229 15.654 0.551 16.453 1.00 9.61 C +ATOM 1692 OG1 THR A 229 17.040 0.819 16.191 1.00 9.87 O +ATOM 1693 CG2 THR A 229 15.540 -0.451 17.597 1.00 9.61 C +ATOM 1694 N VAL A 230 13.302 -1.720 15.270 1.00 9.71 N +ATOM 1695 CA VAL A 230 11.908 -2.179 15.264 1.00 9.78 C +ATOM 1696 C VAL A 230 11.277 -2.203 16.648 1.00 9.93 C +ATOM 1697 O VAL A 230 10.074 -2.007 16.765 1.00 9.94 O +ATOM 1698 CB VAL A 230 11.723 -3.538 14.553 1.00 9.95 C +ATOM 1699 CG1 VAL A 230 12.201 -3.438 13.108 1.00 9.98 C +ATOM 1700 CG2 VAL A 230 12.420 -4.667 15.301 1.00 9.94 C +ATOM 1701 N THR A 231 12.085 -2.437 17.683 1.00 10.06 N +ATOM 1702 CA THR A 231 11.600 -2.447 19.063 1.00 10.43 C +ATOM 1703 C THR A 231 11.691 -1.047 19.664 1.00 10.57 C +ATOM 1704 O THR A 231 12.159 -0.113 19.009 1.00 10.46 O +ATOM 1705 CB THR A 231 12.403 -3.450 19.903 1.00 10.62 C +ATOM 1706 OG1 THR A 231 13.801 -3.211 19.704 1.00 11.41 O +ATOM 1707 CG2 THR A 231 12.065 -4.866 19.470 1.00 10.63 C +ATOM 1708 N GLN A 232 11.232 -0.897 20.905 1.00 11.02 N +ATOM 1709 CA GLN A 232 11.121 0.420 21.520 1.00 11.63 C +ATOM 1710 C GLN A 232 12.433 1.197 21.552 1.00 11.65 C +ATOM 1711 O GLN A 232 13.476 0.672 21.932 1.00 11.61 O +ATOM 1712 CB GLN A 232 10.584 0.315 22.949 1.00 12.32 C +ATOM 1713 CG GLN A 232 10.370 1.674 23.603 1.00 13.04 C +ATOM 1714 CD GLN A 232 9.944 1.573 25.052 1.00 13.63 C +ATOM 1715 OE1 GLN A 232 10.687 1.064 25.898 1.00 14.96 O +ATOM 1716 NE2 GLN A 232 8.754 2.066 25.351 1.00 13.81 N +ATOM 1717 N THR A 233 12.363 2.457 21.138 1.00 11.66 N +ATOM 1718 CA THR A 233 13.429 3.409 21.408 1.00 11.83 C +ATOM 1719 C THR A 233 12.784 4.683 21.925 1.00 12.01 C +ATOM 1720 O THR A 233 11.606 4.950 21.663 1.00 11.93 O +ATOM 1721 CB THR A 233 14.285 3.727 20.164 1.00 11.78 C +ATOM 1722 OG1 THR A 233 13.458 4.262 19.129 1.00 11.87 O +ATOM 1723 CG2 THR A 233 14.986 2.486 19.652 1.00 11.91 C +ATOM 1724 N VAL A 234 13.561 5.465 22.661 1.00 12.37 N +ATOM 1725 CA VAL A 234 13.083 6.713 23.235 1.00 12.80 C +ATOM 1726 C VAL A 234 13.636 7.879 22.425 1.00 13.17 C +ATOM 1727 O VAL A 234 14.836 7.927 22.150 1.00 13.51 O +ATOM 1728 CB VAL A 234 13.520 6.847 24.704 1.00 13.00 C +ATOM 1729 CG1 VAL A 234 12.987 8.137 25.307 1.00 13.14 C +ATOM 1730 CG2 VAL A 234 13.048 5.635 25.497 1.00 13.02 C +ATOM 1731 N CYX A 235 12.760 8.804 22.042 1.00 13.48 N +ATOM 1732 CA CYX A 235 13.170 9.971 21.261 1.00 13.88 C +ATOM 1733 C CYX A 235 12.978 11.253 22.051 1.00 14.76 C +ATOM 1734 O CYX A 235 12.232 11.288 23.025 1.00 14.81 O +ATOM 1735 CB CYX A 235 12.407 10.043 19.941 1.00 13.77 C +ATOM 1736 SG CYX A 235 10.621 10.109 20.137 1.00 13.46 S +ATOM 1737 N ASN A 236 13.658 12.300 21.595 1.00 15.82 N +ATOM 1738 CA ASN A 236 13.744 13.584 22.282 1.00 16.80 C +ATOM 1739 C ASN A 236 12.954 14.653 21.517 1.00 16.68 C +ATOM 1740 O ASN A 236 13.369 15.082 20.444 1.00 16.40 O +ATOM 1741 CB ASN A 236 15.233 13.970 22.404 1.00 17.82 C +ATOM 1742 CG ASN A 236 15.455 15.424 22.807 1.00 18.43 C +ATOM 1743 OD1 ASN A 236 14.658 16.021 23.535 1.00 19.53 O +ATOM 1744 ND2 ASN A 236 16.559 15.997 22.334 1.00 19.05 N +ATOM 1745 N GLY A 237 11.811 15.060 22.064 1.00 17.07 N +ATOM 1746 CA GLY A 237 11.039 16.193 21.540 1.00 17.49 C +ATOM 1747 C GLY A 237 10.711 16.178 20.053 1.00 18.29 C +ATOM 1748 O GLY A 237 10.174 15.201 19.533 1.00 17.12 O +ATOM 1749 N ASP A 238 11.039 17.265 19.359 1.00 19.24 N +ATOM 1750 CA ASP A 238 10.713 17.389 17.937 1.00 20.25 C +ATOM 1751 C ASP A 238 11.517 16.440 17.046 1.00 20.20 C +ATOM 1752 O ASP A 238 11.079 16.121 15.940 1.00 20.28 O +ATOM 1753 CB ASP A 238 10.877 18.839 17.466 1.00 21.41 C +ATOM 1754 CG ASP A 238 9.735 19.729 17.924 1.00 22.59 C +ATOM 1755 OD1 ASP A 238 8.568 19.428 17.582 1.00 24.18 O +ATOM 1756 OD2 ASP A 238 10.001 20.735 18.620 1.00 23.72 O +ATOM 1757 N ASP A 239 12.672 15.980 17.529 1.00 19.83 N +ATOM 1758 CA ASP A 239 13.461 14.969 16.812 1.00 19.68 C +ATOM 1759 C ASP A 239 12.716 13.641 16.682 1.00 17.91 C +ATOM 1760 O ASP A 239 13.082 12.808 15.857 1.00 17.79 O +ATOM 1761 CB ASP A 239 14.810 14.721 17.497 1.00 21.31 C +ATOM 1762 CG ASP A 239 15.725 15.932 17.461 1.00 22.90 C +ATOM 1763 OD1 ASP A 239 15.399 16.928 16.775 1.00 24.99 O +ATOM 1764 OD2 ASP A 239 16.779 15.882 18.131 1.00 25.69 O +ATOM 1765 N CYX A 240 11.687 13.445 17.509 1.00 15.97 N +ATOM 1766 CA CYX A 240 10.824 12.270 17.423 1.00 14.89 C +ATOM 1767 C CYX A 240 10.207 12.061 16.048 1.00 14.98 C +ATOM 1768 O CYX A 240 10.047 10.929 15.610 1.00 14.22 O +ATOM 1769 CB CYX A 240 9.686 12.372 18.444 1.00 14.18 C +ATOM 1770 SG CYX A 240 10.202 12.092 20.151 1.00 13.26 S +ATOM 1771 N GLY A 241 9.841 13.153 15.383 1.00 15.22 N +ATOM 1772 CA GLY A 241 9.031 13.066 14.180 1.00 15.81 C +ATOM 1773 C GLY A 241 7.639 12.620 14.578 1.00 16.47 C +ATOM 1774 O GLY A 241 7.287 12.645 15.757 1.00 16.15 O +ATOM 1775 N GLY A 242 6.854 12.192 13.600 1.00 17.62 N +ATOM 1776 CA GLY A 242 5.506 11.713 13.865 1.00 19.10 C +ATOM 1777 C GLY A 242 4.521 12.844 14.071 1.00 21.15 C +ATOM 1778 O GLY A 242 4.815 14.004 13.781 1.00 20.86 O +ATOM 1779 N THR A 243 3.353 12.496 14.603 1.00 24.10 N +ATOM 1780 CA THR A 243 2.206 13.406 14.647 1.00 27.04 C +ATOM 1781 C THR A 243 2.436 14.681 15.475 1.00 29.01 C +ATOM 1782 O THR A 243 2.011 15.764 15.063 1.00 29.83 O +ATOM 1783 CB THR A 243 0.939 12.660 15.128 1.00 27.46 C +ATOM 1784 OG1 THR A 243 0.571 11.675 14.153 1.00 27.97 O +ATOM 1785 CG2 THR A 243 -0.231 13.614 15.326 1.00 27.62 C +ATOM 1786 N ATYR A 244 3.146 14.542 16.578 0.60 30.32 N +ATOM 1787 CA ATYR A 244 3.452 15.704 17.423 0.60 31.52 C +ATOM 1788 C ATYR A 244 4.882 16.105 17.359 0.60 31.31 C +ATOM 1789 O ATYR A 244 5.546 16.283 18.379 0.60 31.65 O +ATOM 1790 CB ATYR A 244 3.038 15.470 18.878 0.60 32.16 C +ATOM 1791 CG ATYR A 244 1.646 15.085 18.987 0.60 33.03 C +ATOM 1792 CD1ATYR A 244 0.647 15.974 18.588 0.60 33.28 C +ATOM 1793 CD2ATYR A 244 1.293 13.802 19.401 0.60 33.41 C +ATOM 1794 CE1ATYR A 244 -0.663 15.630 18.620 0.60 33.43 C +ATOM 1795 CE2ATYR A 244 -0.016 13.469 19.415 0.60 33.75 C +ATOM 1796 CZ ATYR A 244 -0.982 14.401 19.012 0.60 33.81 C +ATOM 1797 OH ATYR A 244 -2.294 14.132 19.008 0.60 34.02 O +ATOM 1798 N SER A 245 5.155 16.628 16.195 1.00 30.90 N +ATOM 1799 CA SER A 245 6.483 17.164 15.914 1.00 30.44 C +ATOM 1800 C SER A 245 6.357 18.222 14.826 1.00 30.27 C +ATOM 1801 O SER A 245 5.455 18.151 13.989 1.00 30.55 O +ATOM 1802 CB SER A 245 7.420 16.049 15.451 1.00 30.34 C +ATOM 1803 OG SER A 245 8.640 16.574 14.959 1.00 29.99 O +ATOM 1804 N ASN A 246 7.256 19.203 14.842 1.00 29.85 N +ATOM 1805 CA ASN A 246 7.243 20.261 13.827 1.00 29.63 C +ATOM 1806 C ASN A 246 7.714 19.771 12.450 1.00 27.69 C +ATOM 1807 O ASN A 246 7.376 20.375 11.431 1.00 28.21 O +ATOM 1808 CB ASN A 246 8.040 21.496 14.287 1.00 30.65 C +ATOM 1809 CG ASN A 246 9.511 21.204 14.538 1.00 31.72 C +ATOM 1810 OD1 ASN A 246 9.983 20.080 14.359 1.00 32.77 O +ATOM 1811 ND2 ASN A 246 10.246 22.228 14.964 1.00 32.71 N +ATOM 1812 N ASP A 247 8.493 18.686 12.431 1.00 25.24 N +ATOM 1813 CA ASP A 247 8.863 18.005 11.190 1.00 23.16 C +ATOM 1814 C ASP A 247 8.497 16.525 11.304 1.00 20.70 C +ATOM 1815 O ASP A 247 9.228 15.724 11.887 1.00 19.50 O +ATOM 1816 CB ASP A 247 10.355 18.171 10.881 1.00 24.56 C +ATOM 1817 CG ASP A 247 10.730 17.673 9.483 1.00 25.45 C +ATOM 1818 OD1 ASP A 247 9.921 16.968 8.830 1.00 26.05 O +ATOM 1819 OD2 ASP A 247 11.853 17.986 9.035 1.00 27.72 O +ATOM 1820 N ARG A 248 7.354 16.184 10.723 1.00 18.32 N +ATOM 1821 CA ARG A 248 6.786 14.840 10.792 1.00 16.87 C +ATOM 1822 C ARG A 248 7.745 13.726 10.374 1.00 15.53 C +ATOM 1823 O ARG A 248 7.706 12.628 10.934 1.00 14.33 O +ATOM 1824 CB ARG A 248 5.544 14.796 9.907 1.00 16.96 C +ATOM 1825 CG ARG A 248 4.778 13.491 9.928 1.00 17.07 C +ATOM 1826 CD ARG A 248 3.614 13.552 8.956 1.00 16.83 C +ATOM 1827 NE ARG A 248 2.868 12.300 8.952 1.00 16.66 N +ATOM 1828 CZ ARG A 248 2.004 11.926 9.893 1.00 16.76 C +ATOM 1829 NH1 ARG A 248 1.751 12.707 10.945 1.00 17.34 N +ATOM 1830 NH2 ARG A 248 1.393 10.753 9.790 1.00 16.63 N +ATOM 1831 N TYR A 249 8.599 14.004 9.394 1.00 14.66 N +ATOM 1832 CA TYR A 249 9.454 12.980 8.809 1.00 14.48 C +ATOM 1833 C TYR A 249 10.909 13.012 9.289 1.00 14.23 C +ATOM 1834 O TYR A 249 11.758 12.347 8.705 1.00 14.49 O +ATOM 1835 CB TYR A 249 9.397 13.105 7.286 1.00 14.56 C +ATOM 1836 CG TYR A 249 7.994 12.988 6.743 1.00 14.83 C +ATOM 1837 CD1 TYR A 249 7.260 11.822 6.921 1.00 14.80 C +ATOM 1838 CD2 TYR A 249 7.395 14.041 6.060 1.00 15.12 C +ATOM 1839 CE1 TYR A 249 5.973 11.704 6.430 1.00 15.28 C +ATOM 1840 CE2 TYR A 249 6.107 13.931 5.567 1.00 15.45 C +ATOM 1841 CZ TYR A 249 5.403 12.760 5.751 1.00 15.51 C +ATOM 1842 OH TYR A 249 4.125 12.651 5.258 1.00 16.23 O +ATOM 1843 N SER A 250 11.180 13.733 10.377 1.00 14.22 N +ATOM 1844 CA SER A 250 12.553 13.920 10.859 1.00 14.11 C +ATOM 1845 C SER A 250 13.045 12.824 11.810 1.00 13.56 C +ATOM 1846 O SER A 250 14.204 12.851 12.223 1.00 13.92 O +ATOM 1847 CB SER A 250 12.691 15.282 11.551 1.00 14.58 C +ATOM 1848 OG SER A 250 11.900 15.358 12.723 1.00 15.22 O +ATOM 1849 N GLY A 251 12.179 11.866 12.151 1.00 12.35 N +ATOM 1850 CA GLY A 251 12.510 10.829 13.134 1.00 11.56 C +ATOM 1851 C GLY A 251 13.002 9.517 12.549 1.00 10.88 C +ATOM 1852 O GLY A 251 13.351 9.432 11.377 1.00 10.75 O +ATOM 1853 N THR A 252 13.011 8.478 13.378 1.00 10.23 N +ATOM 1854 CA THR A 252 13.571 7.184 12.998 1.00 9.98 C +ATOM 1855 C THR A 252 12.510 6.163 12.581 1.00 9.57 C +ATOM 1856 O THR A 252 12.843 5.011 12.282 1.00 9.35 O +ATOM 1857 CB THR A 252 14.355 6.586 14.167 1.00 10.16 C +ATOM 1858 OG1 THR A 252 13.473 6.411 15.278 1.00 10.56 O +ATOM 1859 CG2 THR A 252 15.500 7.509 14.565 1.00 10.35 C +ATOM 1860 N THR A 253 11.244 6.577 12.591 1.00 9.22 N +ATOM 1861 CA THR A 253 10.143 5.710 12.181 1.00 9.05 C +ATOM 1862 C THR A 253 9.402 6.287 10.986 1.00 8.80 C +ATOM 1863 O THR A 253 9.559 7.458 10.638 1.00 8.90 O +ATOM 1864 CB THR A 253 9.112 5.500 13.310 1.00 9.16 C +ATOM 1865 OG1 THR A 253 8.389 6.716 13.540 1.00 9.10 O +ATOM 1866 CG2 THR A 253 9.788 5.040 14.591 1.00 9.22 C +ATOM 1867 N ASP A 254 8.573 5.444 10.384 1.00 8.50 N +ATOM 1868 CA ASP A 254 7.749 5.810 9.249 1.00 8.44 C +ATOM 1869 C ASP A 254 6.331 6.107 9.757 1.00 8.37 C +ATOM 1870 O ASP A 254 5.584 5.183 10.042 1.00 8.39 O +ATOM 1871 CB ASP A 254 7.749 4.640 8.264 1.00 8.56 C +ATOM 1872 CG ASP A 254 6.576 4.653 7.325 1.00 8.64 C +ATOM 1873 OD1 ASP A 254 6.088 5.746 6.962 1.00 8.64 O +ATOM 1874 OD2 ASP A 254 6.143 3.544 6.948 1.00 8.93 O +ATOM 1875 N PRO A 255 5.962 7.395 9.879 1.00 8.24 N +ATOM 1876 CA PRO A 255 4.661 7.714 10.467 1.00 8.27 C +ATOM 1877 C PRO A 255 3.475 7.536 9.520 1.00 8.29 C +ATOM 1878 O PRO A 255 2.331 7.584 9.969 1.00 8.50 O +ATOM 1879 CB PRO A 255 4.808 9.187 10.862 1.00 8.44 C +ATOM 1880 CG PRO A 255 5.785 9.735 9.898 1.00 8.49 C +ATOM 1881 CD PRO A 255 6.719 8.615 9.526 1.00 8.30 C +ATOM 1882 N ASP A 256 3.731 7.329 8.229 1.00 8.23 N +ATOM 1883 CA ASP A 256 2.647 7.240 7.244 1.00 8.34 C +ATOM 1884 C ASP A 256 2.307 5.808 6.863 1.00 8.05 C +ATOM 1885 O ASP A 256 1.134 5.463 6.729 1.00 8.07 O +ATOM 1886 CB ASP A 256 3.007 8.022 5.985 1.00 8.64 C +ATOM 1887 CG ASP A 256 3.046 9.520 6.220 1.00 9.08 C +ATOM 1888 OD1 ASP A 256 2.873 9.966 7.380 1.00 9.60 O +ATOM 1889 OD2 ASP A 256 3.262 10.254 5.232 1.00 9.79 O +ATOM 1890 N GLY A 257 3.335 4.991 6.660 1.00 7.89 N +ATOM 1891 CA GLY A 257 3.145 3.590 6.315 1.00 7.83 C +ATOM 1892 C GLY A 257 2.867 3.395 4.839 1.00 7.84 C +ATOM 1893 O GLY A 257 2.687 4.358 4.101 1.00 8.43 O +ATOM 1894 N CYX A 258 2.847 2.142 4.404 1.00 7.59 N +ATOM 1895 CA CYX A 258 2.429 1.813 3.053 1.00 7.60 C +ATOM 1896 C CYX A 258 1.004 1.284 3.156 1.00 7.32 C +ATOM 1897 O CYX A 258 0.785 0.122 3.471 1.00 7.32 O +ATOM 1898 CB CYX A 258 3.349 0.773 2.428 1.00 7.76 C +ATOM 1899 SG CYX A 258 2.779 0.334 0.776 1.00 8.07 S +ATOM 1900 N ASP A 259 0.037 2.155 2.911 1.00 7.02 N +ATOM 1901 CA ASP A 259 -1.362 1.842 3.185 1.00 6.86 C +ATOM 1902 C ASP A 259 -2.092 1.304 1.970 1.00 6.68 C +ATOM 1903 O ASP A 259 -1.795 1.684 0.837 1.00 6.64 O +ATOM 1904 CB ASP A 259 -2.099 3.093 3.661 1.00 6.97 C +ATOM 1905 CG ASP A 259 -2.066 4.208 2.636 1.00 7.11 C +ATOM 1906 OD1 ASP A 259 -0.946 4.600 2.239 1.00 7.45 O +ATOM 1907 OD2 ASP A 259 -3.146 4.699 2.234 1.00 7.26 O +ATOM 1908 N PHE A 260 -3.056 0.426 2.227 1.00 6.52 N +ATOM 1909 CA PHE A 260 -4.058 0.045 1.238 1.00 6.52 C +ATOM 1910 C PHE A 260 -5.438 0.277 1.835 1.00 6.52 C +ATOM 1911 O PHE A 260 -5.884 -0.476 2.707 1.00 6.56 O +ATOM 1912 CB PHE A 260 -3.915 -1.417 0.811 1.00 6.49 C +ATOM 1913 CG PHE A 260 -4.586 -1.732 -0.502 1.00 6.52 C +ATOM 1914 CD1 PHE A 260 -5.970 -1.658 -0.636 1.00 6.54 C +ATOM 1915 CD2 PHE A 260 -3.834 -2.079 -1.616 1.00 6.53 C +ATOM 1916 CE1 PHE A 260 -6.579 -1.941 -1.846 1.00 6.55 C +ATOM 1917 CE2 PHE A 260 -4.440 -2.369 -2.824 1.00 6.59 C +ATOM 1918 CZ PHE A 260 -5.813 -2.291 -2.946 1.00 6.56 C +ATOM 1919 N ASN A 261 -6.077 1.348 1.371 1.00 6.50 N +ATOM 1920 CA ASN A 261 -7.485 1.660 1.623 1.00 6.54 C +ATOM 1921 C ASN A 261 -8.164 1.555 0.255 1.00 6.62 C +ATOM 1922 O ASN A 261 -7.848 2.322 -0.652 1.00 6.40 O +ATOM 1923 CB ASN A 261 -7.578 3.078 2.218 1.00 6.60 C +ATOM 1924 CG ASN A 261 -8.991 3.649 2.258 1.00 6.60 C +ATOM 1925 OD1 ASN A 261 -9.904 3.207 1.560 1.00 6.60 O +ATOM 1926 ND2 ASN A 261 -9.155 4.691 3.061 1.00 6.61 N +ATOM 1927 N ASER A 262 -9.083 0.603 0.110 0.50 6.59 N +ATOM 1928 CA ASER A 262 -9.725 0.328 -1.180 0.50 6.67 C +ATOM 1929 C ASER A 262 -10.292 1.582 -1.856 0.50 6.82 C +ATOM 1930 O ASER A 262 -10.177 1.744 -3.077 0.50 6.87 O +ATOM 1931 CB ASER A 262 -10.841 -0.705 -1.001 0.50 6.62 C +ATOM 1932 OG ASER A 262 -10.306 -1.977 -0.664 0.50 6.50 O +ATOM 1933 N TYR A 263 -10.891 2.460 -1.056 1.00 6.96 N +ATOM 1934 CA TYR A 263 -11.476 3.705 -1.549 1.00 7.11 C +ATOM 1935 C TYR A 263 -10.387 4.661 -2.046 1.00 7.07 C +ATOM 1936 O TYR A 263 -10.505 5.240 -3.124 1.00 6.93 O +ATOM 1937 CB TYR A 263 -12.289 4.352 -0.427 1.00 7.36 C +ATOM 1938 CG TYR A 263 -13.244 5.437 -0.858 1.00 7.66 C +ATOM 1939 CD1 TYR A 263 -12.779 6.696 -1.240 1.00 7.87 C +ATOM 1940 CD2 TYR A 263 -14.614 5.218 -0.841 1.00 7.83 C +ATOM 1941 CE1 TYR A 263 -13.659 7.695 -1.620 1.00 8.18 C +ATOM 1942 CE2 TYR A 263 -15.499 6.210 -1.215 1.00 8.13 C +ATOM 1943 CZ TYR A 263 -15.016 7.441 -1.602 1.00 8.26 C +ATOM 1944 OH TYR A 263 -15.891 8.432 -1.970 1.00 9.17 O +ATOM 1945 N ARG A 264 -9.317 4.794 -1.269 1.00 7.02 N +ATOM 1946 CA ARG A 264 -8.190 5.643 -1.654 1.00 7.12 C +ATOM 1947 C ARG A 264 -7.524 5.106 -2.918 1.00 7.22 C +ATOM 1948 O ARG A 264 -6.991 5.872 -3.734 1.00 7.35 O +ATOM 1949 CB ARG A 264 -7.166 5.741 -0.520 1.00 7.22 C +ATOM 1950 CG ARG A 264 -6.180 6.875 -0.715 1.00 7.31 C +ATOM 1951 CD ARG A 264 -5.145 6.967 0.390 1.00 7.39 C +ATOM 1952 NE ARG A 264 -4.275 8.121 0.157 1.00 7.54 N +ATOM 1953 CZ ARG A 264 -2.975 8.184 0.441 1.00 7.60 C +ATOM 1954 NH1 ARG A 264 -2.341 7.157 0.993 1.00 7.63 N +ATOM 1955 NH2 ARG A 264 -2.297 9.290 0.155 1.00 7.71 N +ATOM 1956 N GLN A 265 -7.568 3.787 -3.082 1.00 7.25 N +ATOM 1957 CA GLN A 265 -7.008 3.135 -4.269 1.00 7.49 C +ATOM 1958 C GLN A 265 -7.985 3.036 -5.443 1.00 7.79 C +ATOM 1959 O GLN A 265 -7.721 2.310 -6.409 1.00 8.00 O +ATOM 1960 CB GLN A 265 -6.448 1.760 -3.905 1.00 7.42 C +ATOM 1961 CG GLN A 265 -5.325 1.819 -2.879 1.00 7.38 C +ATOM 1962 CD GLN A 265 -4.186 2.735 -3.291 1.00 7.36 C +ATOM 1963 OE1 GLN A 265 -3.730 2.728 -4.445 1.00 7.68 O +ATOM 1964 NE2 GLN A 265 -3.722 3.523 -2.358 1.00 7.06 N +ATOM 1965 N GLY A 266 -9.096 3.768 -5.362 1.00 8.15 N +ATOM 1966 CA GLY A 266 -9.943 4.037 -6.519 1.00 8.43 C +ATOM 1967 C GLY A 266 -11.211 3.220 -6.635 1.00 8.66 C +ATOM 1968 O GLY A 266 -12.012 3.458 -7.548 1.00 9.08 O +ATOM 1969 N ASP A 267 -11.414 2.270 -5.725 1.00 8.85 N +ATOM 1970 CA ASP A 267 -12.635 1.469 -5.727 1.00 8.99 C +ATOM 1971 C ASP A 267 -13.568 1.929 -4.606 1.00 8.75 C +ATOM 1972 O ASP A 267 -13.427 1.524 -3.450 1.00 8.90 O +ATOM 1973 CB ASP A 267 -12.313 -0.018 -5.600 1.00 9.34 C +ATOM 1974 CG ASP A 267 -13.516 -0.907 -5.904 1.00 9.59 C +ATOM 1975 OD1 ASP A 267 -14.673 -0.430 -5.803 1.00 9.99 O +ATOM 1976 OD2 ASP A 267 -13.310 -2.098 -6.224 1.00 10.13 O +ATOM 1977 N THR A 268 -14.531 2.770 -4.966 1.00 8.44 N +ATOM 1978 CA THR A 268 -15.462 3.338 -3.999 1.00 8.48 C +ATOM 1979 C THR A 268 -16.671 2.442 -3.745 1.00 8.55 C +ATOM 1980 O THR A 268 -17.482 2.755 -2.882 1.00 8.78 O +ATOM 1981 CB THR A 268 -15.977 4.723 -4.453 1.00 8.38 C +ATOM 1982 OG1 THR A 268 -16.830 4.578 -5.602 1.00 8.47 O +ATOM 1983 CG2 THR A 268 -14.814 5.651 -4.778 1.00 8.35 C +ATOM 1984 N SER A 269 -16.807 1.352 -4.505 1.00 8.59 N +ATOM 1985 CA SER A 269 -17.953 0.442 -4.362 1.00 8.81 C +ATOM 1986 C SER A 269 -17.675 -0.791 -3.501 1.00 8.48 C +ATOM 1987 O SER A 269 -18.563 -1.623 -3.309 1.00 8.55 O +ATOM 1988 CB SER A 269 -18.408 -0.031 -5.746 1.00 9.25 C +ATOM 1989 OG SER A 269 -17.463 -0.916 -6.326 1.00 10.41 O +ATOM 1990 N PHE A 270 -16.448 -0.915 -2.996 1.00 8.10 N +ATOM 1991 CA PHE A 270 -15.986 -2.164 -2.396 1.00 7.87 C +ATOM 1992 C PHE A 270 -16.326 -2.306 -0.916 1.00 7.60 C +ATOM 1993 O PHE A 270 -16.884 -3.317 -0.512 1.00 7.65 O +ATOM 1994 CB PHE A 270 -14.483 -2.330 -2.590 1.00 8.03 C +ATOM 1995 CG PHE A 270 -13.943 -3.622 -2.041 1.00 8.04 C +ATOM 1996 CD1 PHE A 270 -14.287 -4.838 -2.621 1.00 8.09 C +ATOM 1997 CD2 PHE A 270 -13.089 -3.628 -0.940 1.00 8.09 C +ATOM 1998 CE1 PHE A 270 -13.799 -6.029 -2.113 1.00 8.10 C +ATOM 1999 CE2 PHE A 270 -12.594 -4.821 -0.436 1.00 8.04 C +ATOM 2000 CZ PHE A 270 -12.949 -6.021 -1.022 1.00 8.12 C +ATOM 2001 N TYR A 271 -15.966 -1.302 -0.118 1.00 7.28 N +ATOM 2002 CA TYR A 271 -16.085 -1.394 1.343 1.00 7.10 C +ATOM 2003 C TYR A 271 -16.946 -0.259 1.876 1.00 7.23 C +ATOM 2004 O TYR A 271 -16.665 0.903 1.612 1.00 7.08 O +ATOM 2005 CB TYR A 271 -14.693 -1.359 1.994 1.00 6.90 C +ATOM 2006 CG TYR A 271 -14.732 -1.391 3.510 1.00 6.66 C +ATOM 2007 CD1 TYR A 271 -14.869 -0.222 4.246 1.00 6.55 C +ATOM 2008 CD2 TYR A 271 -14.658 -2.596 4.205 1.00 6.59 C +ATOM 2009 CE1 TYR A 271 -14.932 -0.244 5.625 1.00 6.45 C +ATOM 2010 CE2 TYR A 271 -14.714 -2.629 5.592 1.00 6.52 C +ATOM 2011 CZ TYR A 271 -14.850 -1.448 6.291 1.00 6.41 C +ATOM 2012 OH TYR A 271 -14.910 -1.459 7.662 1.00 6.37 O +ATOM 2013 N GLY A 272 -17.992 -0.596 2.629 1.00 7.52 N +ATOM 2014 CA GLY A 272 -18.857 0.416 3.222 1.00 7.92 C +ATOM 2015 C GLY A 272 -20.282 -0.060 3.363 1.00 8.25 C +ATOM 2016 O GLY A 272 -20.572 -1.234 3.117 1.00 8.30 O +ATOM 2017 N PRO A 273 -21.187 0.847 3.755 1.00 8.62 N +ATOM 2018 CA PRO A 273 -22.574 0.461 3.995 1.00 8.86 C +ATOM 2019 C PRO A 273 -23.271 0.048 2.699 1.00 9.11 C +ATOM 2020 O PRO A 273 -23.316 0.823 1.741 1.00 9.25 O +ATOM 2021 CB PRO A 273 -23.195 1.731 4.600 1.00 8.92 C +ATOM 2022 CG PRO A 273 -22.035 2.575 5.024 1.00 8.87 C +ATOM 2023 CD PRO A 273 -20.981 2.280 4.006 1.00 8.70 C +ATOM 2024 N GLY A 274 -23.765 -1.187 2.663 1.00 9.28 N +ATOM 2025 CA GLY A 274 -24.410 -1.728 1.466 1.00 9.52 C +ATOM 2026 C GLY A 274 -23.470 -2.109 0.336 1.00 9.71 C +ATOM 2027 O GLY A 274 -23.917 -2.431 -0.771 1.00 10.25 O +ATOM 2028 N LYS A 275 -22.166 -2.103 0.596 1.00 9.75 N +ATOM 2029 CA LYS A 275 -21.186 -2.355 -0.461 1.00 9.86 C +ATOM 2030 C LYS A 275 -20.752 -3.825 -0.456 1.00 10.06 C +ATOM 2031 O LYS A 275 -21.305 -4.633 0.292 1.00 10.35 O +ATOM 2032 CB LYS A 275 -20.014 -1.375 -0.320 1.00 9.82 C +ATOM 2033 CG LYS A 275 -20.449 0.071 -0.535 1.00 9.75 C +ATOM 2034 CD LYS A 275 -19.307 1.069 -0.470 1.00 9.72 C +ATOM 2035 CE LYS A 275 -19.807 2.483 -0.715 1.00 9.70 C +ATOM 2036 NZ LYS A 275 -18.722 3.486 -0.546 1.00 9.85 N +ATOM 2037 N THR A 276 -19.785 -4.178 -1.301 1.00 10.12 N +ATOM 2038 CA THR A 276 -19.387 -5.572 -1.481 1.00 10.24 C +ATOM 2039 C THR A 276 -19.014 -6.231 -0.159 1.00 10.05 C +ATOM 2040 O THR A 276 -19.460 -7.341 0.143 1.00 10.43 O +ATOM 2041 CB THR A 276 -18.213 -5.672 -2.474 1.00 10.49 C +ATOM 2042 OG1 THR A 276 -18.608 -5.090 -3.722 1.00 11.08 O +ATOM 2043 CG2 THR A 276 -17.794 -7.119 -2.684 1.00 10.60 C +ATOM 2044 N VAL A 277 -18.182 -5.544 0.620 1.00 9.63 N +ATOM 2045 CA VAL A 277 -17.986 -5.873 2.023 1.00 9.52 C +ATOM 2046 C VAL A 277 -18.914 -4.902 2.748 1.00 9.63 C +ATOM 2047 O VAL A 277 -18.625 -3.714 2.850 1.00 9.49 O +ATOM 2048 CB VAL A 277 -16.518 -5.688 2.458 1.00 9.39 C +ATOM 2049 CG1 VAL A 277 -16.363 -5.983 3.946 1.00 9.28 C +ATOM 2050 CG2 VAL A 277 -15.603 -6.576 1.623 1.00 9.42 C +ATOM 2051 N ASP A 278 -20.052 -5.420 3.206 1.00 9.65 N +ATOM 2052 CA ASP A 278 -21.153 -4.609 3.707 1.00 9.80 C +ATOM 2053 C ASP A 278 -20.981 -4.359 5.196 1.00 9.50 C +ATOM 2054 O ASP A 278 -21.162 -5.262 6.010 1.00 9.35 O +ATOM 2055 CB ASP A 278 -22.472 -5.342 3.437 1.00 10.33 C +ATOM 2056 CG ASP A 278 -23.697 -4.510 3.770 1.00 10.80 C +ATOM 2057 OD1 ASP A 278 -23.580 -3.461 4.430 1.00 10.94 O +ATOM 2058 OD2 ASP A 278 -24.803 -4.916 3.354 1.00 12.00 O +ATOM 2059 N THR A 279 -20.643 -3.125 5.550 1.00 9.10 N +ATOM 2060 CA THR A 279 -20.334 -2.792 6.935 1.00 8.95 C +ATOM 2061 C THR A 279 -21.565 -2.705 7.833 1.00 9.25 C +ATOM 2062 O THR A 279 -21.429 -2.490 9.031 1.00 8.99 O +ATOM 2063 CB THR A 279 -19.546 -1.479 7.029 1.00 8.76 C +ATOM 2064 OG1 THR A 279 -20.296 -0.423 6.424 1.00 8.55 O +ATOM 2065 CG2 THR A 279 -18.209 -1.610 6.317 1.00 8.58 C +ATOM 2066 N ASN A 280 -22.762 -2.875 7.266 1.00 9.80 N +ATOM 2067 CA ASN A 280 -23.975 -2.993 8.074 1.00 10.42 C +ATOM 2068 C ASN A 280 -24.041 -4.312 8.856 1.00 10.41 C +ATOM 2069 O ASN A 280 -24.818 -4.423 9.802 1.00 10.79 O +ATOM 2070 CB ASN A 280 -25.235 -2.832 7.203 1.00 10.97 C +ATOM 2071 CG ASN A 280 -25.345 -1.448 6.564 1.00 11.38 C +ATOM 2072 OD1 ASN A 280 -25.707 -1.308 5.400 1.00 12.43 O +ATOM 2073 ND2 ASN A 280 -25.029 -0.422 7.324 1.00 11.85 N +ATOM 2074 N SER A 281 -23.213 -5.288 8.481 1.00 10.23 N +ATOM 2075 CA SER A 281 -23.175 -6.588 9.145 1.00 10.29 C +ATOM 2076 C SER A 281 -21.749 -7.032 9.437 1.00 9.96 C +ATOM 2077 O SER A 281 -20.794 -6.539 8.835 1.00 9.45 O +ATOM 2078 CB SER A 281 -23.840 -7.644 8.267 1.00 10.66 C +ATOM 2079 OG SER A 281 -25.195 -7.331 8.039 1.00 11.38 O +ATOM 2080 N LYS A 282 -21.633 -7.999 10.341 1.00 9.79 N +ATOM 2081 CA LYS A 282 -20.350 -8.599 10.694 1.00 9.92 C +ATOM 2082 C LYS A 282 -19.677 -9.208 9.464 1.00 9.03 C +ATOM 2083 O LYS A 282 -20.340 -9.678 8.541 1.00 8.85 O +ATOM 2084 CB LYS A 282 -20.559 -9.685 11.764 1.00 10.91 C +ATOM 2085 CG LYS A 282 -19.282 -10.226 12.384 1.00 11.91 C +ATOM 2086 CD LYS A 282 -19.560 -11.121 13.590 1.00 12.81 C +ATOM 2087 CE LYS A 282 -20.240 -12.421 13.191 1.00 13.54 C +ATOM 2088 NZ LYS A 282 -20.354 -13.388 14.322 1.00 14.24 N +ATOM 2089 N PHE A 283 -18.353 -9.185 9.451 1.00 8.32 N +ATOM 2090 CA PHE A 283 -17.592 -9.881 8.426 1.00 7.68 C +ATOM 2091 C PHE A 283 -16.260 -10.330 8.994 1.00 7.54 C +ATOM 2092 O PHE A 283 -15.831 -9.869 10.059 1.00 7.31 O +ATOM 2093 CB PHE A 283 -17.381 -9.005 7.176 1.00 7.44 C +ATOM 2094 CG PHE A 283 -16.815 -7.637 7.479 1.00 7.22 C +ATOM 2095 CD1 PHE A 283 -15.449 -7.436 7.560 1.00 7.16 C +ATOM 2096 CD2 PHE A 283 -17.657 -6.557 7.692 1.00 7.18 C +ATOM 2097 CE1 PHE A 283 -14.932 -6.178 7.853 1.00 7.03 C +ATOM 2098 CE2 PHE A 283 -17.151 -5.301 7.991 1.00 7.13 C +ATOM 2099 CZ PHE A 283 -15.781 -5.113 8.066 1.00 7.10 C +ATOM 2100 N THR A 284 -15.626 -11.243 8.267 1.00 7.29 N +ATOM 2101 CA THR A 284 -14.317 -11.771 8.609 1.00 7.34 C +ATOM 2102 C THR A 284 -13.236 -11.058 7.797 1.00 7.00 C +ATOM 2103 O THR A 284 -13.407 -10.829 6.598 1.00 7.02 O +ATOM 2104 CB THR A 284 -14.256 -13.277 8.316 1.00 7.52 C +ATOM 2105 OG1 THR A 284 -15.338 -13.939 8.986 1.00 7.99 O +ATOM 2106 CG2 THR A 284 -12.932 -13.865 8.767 1.00 7.70 C +ATOM 2107 N VAL A 285 -12.133 -10.717 8.468 1.00 6.73 N +ATOM 2108 CA VAL A 285 -10.978 -10.048 7.867 1.00 6.61 C +ATOM 2109 C VAL A 285 -9.769 -10.972 7.960 1.00 6.50 C +ATOM 2110 O VAL A 285 -9.331 -11.317 9.059 1.00 6.24 O +ATOM 2111 CB VAL A 285 -10.652 -8.733 8.609 1.00 6.54 C +ATOM 2112 CG1 VAL A 285 -9.459 -8.029 7.967 1.00 6.55 C +ATOM 2113 CG2 VAL A 285 -11.870 -7.817 8.647 1.00 6.59 C +ATOM 2114 N VAL A 286 -9.239 -11.366 6.805 1.00 6.51 N +ATOM 2115 CA VAL A 286 -8.080 -12.256 6.720 1.00 6.55 C +ATOM 2116 C VAL A 286 -6.894 -11.452 6.214 1.00 6.51 C +ATOM 2117 O VAL A 286 -7.009 -10.763 5.211 1.00 6.52 O +ATOM 2118 CB VAL A 286 -8.324 -13.416 5.728 1.00 6.62 C +ATOM 2119 CG1 VAL A 286 -7.090 -14.307 5.610 1.00 6.70 C +ATOM 2120 CG2 VAL A 286 -9.550 -14.227 6.134 1.00 6.66 C +ATOM 2121 N THR A 287 -5.759 -11.545 6.899 1.00 6.53 N +ATOM 2122 CA THR A 287 -4.546 -10.861 6.478 1.00 6.65 C +ATOM 2123 C THR A 287 -3.397 -11.865 6.450 1.00 6.87 C +ATOM 2124 O THR A 287 -3.086 -12.469 7.471 1.00 6.81 O +ATOM 2125 CB THR A 287 -4.241 -9.684 7.415 1.00 6.60 C +ATOM 2126 OG1 THR A 287 -5.435 -8.916 7.588 1.00 6.45 O +ATOM 2127 CG2 THR A 287 -3.162 -8.786 6.849 1.00 6.70 C +ATOM 2128 N GLN A 288 -2.792 -12.036 5.275 1.00 7.17 N +ATOM 2129 CA GLN A 288 -1.758 -13.046 5.042 1.00 7.64 C +ATOM 2130 C GLN A 288 -0.400 -12.395 4.840 1.00 7.87 C +ATOM 2131 O GLN A 288 -0.285 -11.406 4.118 1.00 7.98 O +ATOM 2132 CB GLN A 288 -2.096 -13.848 3.793 1.00 7.71 C +ATOM 2133 CG GLN A 288 -3.469 -14.488 3.818 1.00 7.90 C +ATOM 2134 CD GLN A 288 -3.760 -15.268 2.555 1.00 8.15 C +ATOM 2135 OE1 GLN A 288 -3.277 -14.924 1.475 1.00 8.50 O +ATOM 2136 NE2 GLN A 288 -4.558 -16.316 2.681 1.00 8.30 N +ATOM 2137 N PHE A 289 0.629 -12.973 5.453 1.00 8.24 N +ATOM 2138 CA PHE A 289 1.975 -12.408 5.427 1.00 8.69 C +ATOM 2139 C PHE A 289 2.899 -13.358 4.677 1.00 9.16 C +ATOM 2140 O PHE A 289 3.475 -14.283 5.259 1.00 9.23 O +ATOM 2141 CB PHE A 289 2.418 -12.136 6.857 1.00 8.71 C +ATOM 2142 CG PHE A 289 1.477 -11.233 7.590 1.00 8.84 C +ATOM 2143 CD1 PHE A 289 1.584 -9.858 7.460 1.00 8.93 C +ATOM 2144 CD2 PHE A 289 0.441 -11.753 8.357 1.00 9.13 C +ATOM 2145 CE1 PHE A 289 0.703 -9.013 8.113 1.00 9.00 C +ATOM 2146 CE2 PHE A 289 -0.446 -10.911 9.011 1.00 9.23 C +ATOM 2147 CZ PHE A 289 -0.314 -9.541 8.888 1.00 9.18 C +ATOM 2148 N ALEU A 290 3.009 -13.128 3.369 0.50 9.45 N +ATOM 2149 CA ALEU A 290 3.769 -13.992 2.469 0.50 9.73 C +ATOM 2150 C ALEU A 290 5.225 -13.560 2.422 0.50 10.11 C +ATOM 2151 O ALEU A 290 5.534 -12.377 2.585 0.50 9.91 O +ATOM 2152 CB ALEU A 290 3.188 -13.942 1.053 0.50 9.86 C +ATOM 2153 CG ALEU A 290 1.863 -14.653 0.758 0.50 9.89 C +ATOM 2154 CD1ALEU A 290 0.698 -13.977 1.463 0.50 9.90 C +ATOM 2155 CD2ALEU A 290 1.623 -14.691 -0.744 0.50 9.93 C +ATOM 2156 N THR A 291 6.109 -14.525 2.180 1.00 10.58 N +ATOM 2157 CA THR A 291 7.551 -14.276 2.139 1.00 11.42 C +ATOM 2158 C THR A 291 8.130 -14.630 0.785 1.00 12.36 C +ATOM 2159 O THR A 291 7.471 -15.275 -0.034 1.00 12.27 O +ATOM 2160 CB THR A 291 8.291 -15.115 3.196 1.00 11.73 C +ATOM 2161 OG1 THR A 291 8.142 -16.508 2.897 1.00 12.25 O +ATOM 2162 CG2 THR A 291 7.744 -14.832 4.590 1.00 11.71 C +ATOM 2163 N ASP A 292 9.358 -14.174 0.555 1.00 13.53 N +ATOM 2164 CA ASP A 292 10.165 -14.654 -0.566 1.00 14.56 C +ATOM 2165 C ASP A 292 10.758 -16.007 -0.172 1.00 15.52 C +ATOM 2166 O ASP A 292 10.452 -16.530 0.901 1.00 15.65 O +ATOM 2167 CB ASP A 292 11.245 -13.631 -0.965 1.00 14.99 C +ATOM 2168 CG ASP A 292 12.211 -13.298 0.159 1.00 15.12 C +ATOM 2169 OD1 ASP A 292 12.342 -14.075 1.127 1.00 15.56 O +ATOM 2170 OD2 ASP A 292 12.860 -12.235 0.068 1.00 16.37 O +ATOM 2171 N SER A 293 11.608 -16.577 -1.021 1.00 16.73 N +ATOM 2172 CA SER A 293 12.193 -17.889 -0.727 1.00 17.59 C +ATOM 2173 C SER A 293 13.237 -17.861 0.398 1.00 18.23 C +ATOM 2174 O SER A 293 13.709 -18.920 0.824 1.00 19.31 O +ATOM 2175 CB SER A 293 12.811 -18.490 -1.990 1.00 17.95 C +ATOM 2176 OG SER A 293 13.899 -17.708 -2.438 1.00 18.04 O +ATOM 2177 N SER A 294 13.604 -16.665 0.861 1.00 18.64 N +ATOM 2178 CA SER A 294 14.557 -16.482 1.965 1.00 18.66 C +ATOM 2179 C SER A 294 13.880 -16.202 3.314 1.00 17.65 C +ATOM 2180 O SER A 294 14.554 -15.922 4.310 1.00 17.81 O +ATOM 2181 CB SER A 294 15.507 -15.330 1.637 1.00 19.49 C +ATOM 2182 OG SER A 294 16.175 -15.557 0.409 1.00 20.76 O +ATOM 2183 N GLY A 295 12.552 -16.255 3.345 1.00 16.23 N +ATOM 2184 CA GLY A 295 11.807 -16.067 4.583 1.00 15.48 C +ATOM 2185 C GLY A 295 11.578 -14.619 4.984 1.00 14.40 C +ATOM 2186 O GLY A 295 11.123 -14.357 6.100 1.00 14.36 O +ATOM 2187 N ASN A 296 11.881 -13.676 4.092 1.00 13.63 N +ATOM 2188 CA ASN A 296 11.604 -12.268 4.354 1.00 13.10 C +ATOM 2189 C ASN A 296 10.242 -11.890 3.790 1.00 11.71 C +ATOM 2190 O ASN A 296 9.871 -12.313 2.697 1.00 11.23 O +ATOM 2191 CB ASN A 296 12.693 -11.368 3.758 1.00 14.04 C +ATOM 2192 CG ASN A 296 14.065 -11.613 4.371 1.00 14.77 C +ATOM 2193 OD1 ASN A 296 15.058 -11.701 3.658 1.00 16.89 O +ATOM 2194 ND2 ASN A 296 14.124 -11.724 5.690 1.00 15.16 N +ATOM 2195 N LEU A 297 9.495 -11.099 4.549 1.00 10.81 N +ATOM 2196 CA LEU A 297 8.186 -10.636 4.106 1.00 10.22 C +ATOM 2197 C LEU A 297 8.298 -9.940 2.753 1.00 10.15 C +ATOM 2198 O LEU A 297 9.159 -9.079 2.566 1.00 10.13 O +ATOM 2199 CB LEU A 297 7.595 -9.663 5.131 1.00 9.94 C +ATOM 2200 CG LEU A 297 6.159 -9.188 4.883 1.00 9.78 C +ATOM 2201 CD1 LEU A 297 5.167 -10.296 5.202 1.00 9.71 C +ATOM 2202 CD2 LEU A 297 5.860 -7.948 5.712 1.00 9.83 C +ATOM 2203 N ASN A 298 7.442 -10.318 1.807 1.00 10.17 N +ATOM 2204 CA ASN A 298 7.391 -9.609 0.526 1.00 10.15 C +ATOM 2205 C ASN A 298 5.988 -9.259 0.034 1.00 9.87 C +ATOM 2206 O ASN A 298 5.840 -8.605 -0.995 1.00 9.70 O +ATOM 2207 CB ASN A 298 8.173 -10.368 -0.558 1.00 10.71 C +ATOM 2208 CG ASN A 298 7.461 -11.611 -1.051 1.00 10.92 C +ATOM 2209 OD1 ASN A 298 6.486 -12.075 -0.455 1.00 11.33 O +ATOM 2210 ND2 ASN A 298 7.960 -12.175 -2.155 1.00 11.34 N +ATOM 2211 N GLU A 299 4.959 -9.679 0.763 1.00 9.62 N +ATOM 2212 CA GLU A 299 3.598 -9.407 0.340 1.00 9.45 C +ATOM 2213 C GLU A 299 2.631 -9.576 1.492 1.00 8.91 C +ATOM 2214 O GLU A 299 2.721 -10.539 2.255 1.00 8.96 O +ATOM 2215 CB GLU A 299 3.180 -10.313 -0.825 1.00 10.00 C +ATOM 2216 CG GLU A 299 1.776 -10.022 -1.344 1.00 10.57 C +ATOM 2217 CD GLU A 299 1.438 -10.791 -2.605 1.00 11.11 C +ATOM 2218 OE1 GLU A 299 2.049 -11.853 -2.846 1.00 12.16 O +ATOM 2219 OE2 GLU A 299 0.559 -10.340 -3.360 1.00 11.97 O +ATOM 2220 N ILE A 300 1.707 -8.627 1.608 1.00 8.18 N +ATOM 2221 CA ILE A 300 0.581 -8.750 2.530 1.00 7.79 C +ATOM 2222 C ILE A 300 -0.693 -8.819 1.694 1.00 7.60 C +ATOM 2223 O ILE A 300 -0.987 -7.887 0.941 1.00 7.41 O +ATOM 2224 CB ILE A 300 0.507 -7.568 3.521 1.00 7.81 C +ATOM 2225 CG1 ILE A 300 1.850 -7.381 4.237 1.00 7.84 C +ATOM 2226 CG2 ILE A 300 -0.613 -7.802 4.533 1.00 7.76 C +ATOM 2227 CD1 ILE A 300 1.884 -6.192 5.176 1.00 7.90 C +ATOM 2228 N ALYS A 301 -1.425 -9.930 1.811 0.50 7.48 N +ATOM 2229 CA ALYS A 301 -2.703 -10.103 1.120 0.50 7.47 C +ATOM 2230 C ALYS A 301 -3.856 -9.927 2.099 0.50 7.26 C +ATOM 2231 O ALYS A 301 -3.685 -10.104 3.308 0.50 7.25 O +ATOM 2232 CB ALYS A 301 -2.806 -11.491 0.485 0.50 7.66 C +ATOM 2233 CG ALYS A 301 -1.783 -11.782 -0.602 0.50 7.88 C +ATOM 2234 CD ALYS A 301 -2.112 -13.084 -1.316 0.50 8.10 C +ATOM 2235 CE ALYS A 301 -1.180 -13.352 -2.487 0.50 8.28 C +ATOM 2236 NZ ALYS A 301 -1.314 -12.337 -3.567 0.50 8.46 N +ATOM 2237 N ARG A 302 -5.026 -9.587 1.562 1.00 7.07 N +ATOM 2238 CA ARG A 302 -6.236 -9.401 2.351 1.00 6.81 C +ATOM 2239 C ARG A 302 -7.393 -10.124 1.668 1.00 6.74 C +ATOM 2240 O ARG A 302 -7.586 -9.977 0.466 1.00 6.71 O +ATOM 2241 CB ARG A 302 -6.535 -7.901 2.457 1.00 6.65 C +ATOM 2242 CG ARG A 302 -7.942 -7.508 2.905 1.00 6.53 C +ATOM 2243 CD ARG A 302 -8.321 -8.009 4.289 1.00 6.47 C +ATOM 2244 NE ARG A 302 -7.348 -7.682 5.334 1.00 6.41 N +ATOM 2245 CZ ARG A 302 -7.206 -6.487 5.904 1.00 6.48 C +ATOM 2246 NH1 ARG A 302 -7.980 -5.468 5.549 1.00 6.53 N +ATOM 2247 NH2 ARG A 302 -6.288 -6.314 6.843 1.00 6.48 N +ATOM 2248 N PHE A 303 -8.141 -10.911 2.436 1.00 6.79 N +ATOM 2249 CA PHE A 303 -9.427 -11.448 1.993 1.00 6.93 C +ATOM 2250 C PHE A 303 -10.483 -11.088 3.016 1.00 7.00 C +ATOM 2251 O PHE A 303 -10.176 -10.889 4.189 1.00 7.01 O +ATOM 2252 CB PHE A 303 -9.374 -12.968 1.850 1.00 7.05 C +ATOM 2253 CG PHE A 303 -8.497 -13.435 0.739 1.00 7.17 C +ATOM 2254 CD1 PHE A 303 -7.140 -13.634 0.944 1.00 7.27 C +ATOM 2255 CD2 PHE A 303 -9.023 -13.672 -0.516 1.00 7.24 C +ATOM 2256 CE1 PHE A 303 -6.320 -14.058 -0.087 1.00 7.41 C +ATOM 2257 CE2 PHE A 303 -8.216 -14.110 -1.552 1.00 7.36 C +ATOM 2258 CZ PHE A 303 -6.857 -14.300 -1.337 1.00 7.36 C +ATOM 2259 N TYR A 304 -11.729 -11.010 2.568 1.00 7.12 N +ATOM 2260 CA TYR A 304 -12.857 -10.886 3.475 1.00 7.33 C +ATOM 2261 C TYR A 304 -13.733 -12.110 3.310 1.00 7.79 C +ATOM 2262 O TYR A 304 -13.703 -12.756 2.262 1.00 7.73 O +ATOM 2263 CB TYR A 304 -13.647 -9.612 3.176 1.00 7.20 C +ATOM 2264 CG TYR A 304 -12.808 -8.376 3.346 1.00 7.09 C +ATOM 2265 CD1 TYR A 304 -12.726 -7.742 4.576 1.00 7.07 C +ATOM 2266 CD2 TYR A 304 -12.066 -7.864 2.292 1.00 7.01 C +ATOM 2267 CE1 TYR A 304 -11.942 -6.620 4.750 1.00 7.11 C +ATOM 2268 CE2 TYR A 304 -11.268 -6.747 2.458 1.00 7.05 C +ATOM 2269 CZ TYR A 304 -11.213 -6.125 3.689 1.00 7.07 C +ATOM 2270 OH TYR A 304 -10.415 -5.009 3.867 1.00 7.13 O +ATOM 2271 N VAL A 305 -14.489 -12.440 4.351 1.00 8.31 N +ATOM 2272 CA VAL A 305 -15.545 -13.442 4.234 1.00 8.84 C +ATOM 2273 C VAL A 305 -16.811 -12.830 4.809 1.00 9.21 C +ATOM 2274 O VAL A 305 -16.812 -12.341 5.940 1.00 9.23 O +ATOM 2275 CB VAL A 305 -15.218 -14.767 4.968 1.00 8.94 C +ATOM 2276 CG1 VAL A 305 -16.179 -15.862 4.517 1.00 9.11 C +ATOM 2277 CG2 VAL A 305 -13.776 -15.194 4.731 1.00 9.01 C +ATOM 2278 N GLN A 306 -17.883 -12.832 4.019 1.00 9.84 N +ATOM 2279 CA GLN A 306 -19.185 -12.379 4.500 1.00 10.59 C +ATOM 2280 C GLN A 306 -20.277 -13.198 3.824 1.00 11.84 C +ATOM 2281 O GLN A 306 -20.204 -13.454 2.629 1.00 12.15 O +ATOM 2282 CB GLN A 306 -19.385 -10.883 4.231 1.00 10.27 C +ATOM 2283 CG GLN A 306 -20.533 -10.285 5.032 1.00 10.03 C +ATOM 2284 CD GLN A 306 -20.655 -8.782 4.867 1.00 9.78 C +ATOM 2285 OE1 GLN A 306 -20.606 -8.266 3.754 1.00 9.52 O +ATOM 2286 NE2 GLN A 306 -20.811 -8.074 5.979 1.00 9.62 N +ATOM 2287 N ASN A 307 -21.277 -13.612 4.600 1.00 13.70 N +ATOM 2288 CA ASN A 307 -22.336 -14.507 4.098 1.00 15.18 C +ATOM 2289 C ASN A 307 -21.765 -15.807 3.509 1.00 15.28 C +ATOM 2290 O ASN A 307 -22.330 -16.374 2.569 1.00 16.46 O +ATOM 2291 CB ASN A 307 -23.224 -13.795 3.054 1.00 16.05 C +ATOM 2292 CG ASN A 307 -23.994 -12.618 3.627 1.00 17.15 C +ATOM 2293 OD1 ASN A 307 -23.967 -11.508 3.078 1.00 18.66 O +ATOM 2294 ND2 ASN A 307 -24.693 -12.851 4.728 1.00 17.78 N +ATOM 2295 N GLY A 308 -20.644 -16.274 4.060 1.00 15.06 N +ATOM 2296 CA GLY A 308 -19.984 -17.493 3.583 1.00 14.59 C +ATOM 2297 C GLY A 308 -19.231 -17.364 2.266 1.00 14.17 C +ATOM 2298 O GLY A 308 -18.746 -18.365 1.734 1.00 14.93 O +ATOM 2299 N VAL A 309 -19.117 -16.141 1.748 1.00 13.03 N +ATOM 2300 CA VAL A 309 -18.464 -15.886 0.467 1.00 12.61 C +ATOM 2301 C VAL A 309 -17.088 -15.279 0.697 1.00 11.90 C +ATOM 2302 O VAL A 309 -16.960 -14.292 1.421 1.00 11.60 O +ATOM 2303 CB VAL A 309 -19.297 -14.919 -0.394 1.00 12.72 C +ATOM 2304 CG1 VAL A 309 -18.596 -14.620 -1.716 1.00 12.78 C +ATOM 2305 CG2 VAL A 309 -20.685 -15.495 -0.635 1.00 12.89 C +ATOM 2306 N VAL A 310 -16.074 -15.879 0.082 1.00 11.18 N +ATOM 2307 CA VAL A 310 -14.708 -15.365 0.144 1.00 10.85 C +ATOM 2308 C VAL A 310 -14.567 -14.252 -0.886 1.00 10.52 C +ATOM 2309 O VAL A 310 -14.836 -14.445 -2.080 1.00 10.45 O +ATOM 2310 CB VAL A 310 -13.662 -16.470 -0.112 1.00 10.93 C +ATOM 2311 CG1 VAL A 310 -12.260 -15.881 -0.178 1.00 11.03 C +ATOM 2312 CG2 VAL A 310 -13.739 -17.536 0.975 1.00 10.98 C +ATOM 2313 N ILE A 311 -14.149 -13.087 -0.406 1.00 9.94 N +ATOM 2314 CA ILE A 311 -14.063 -11.877 -1.205 1.00 9.93 C +ATOM 2315 C ILE A 311 -12.602 -11.431 -1.258 1.00 9.70 C +ATOM 2316 O ILE A 311 -12.059 -11.001 -0.244 1.00 9.82 O +ATOM 2317 CB ILE A 311 -14.905 -10.764 -0.555 1.00 10.04 C +ATOM 2318 CG1 ILE A 311 -16.365 -11.216 -0.430 1.00 10.25 C +ATOM 2319 CG2 ILE A 311 -14.787 -9.464 -1.337 1.00 10.03 C +ATOM 2320 CD1 ILE A 311 -17.181 -10.389 0.539 1.00 10.37 C +ATOM 2321 N PRO A 312 -11.954 -11.552 -2.429 1.00 9.48 N +ATOM 2322 CA PRO A 312 -10.605 -11.010 -2.556 1.00 9.23 C +ATOM 2323 C PRO A 312 -10.578 -9.503 -2.375 1.00 8.83 C +ATOM 2324 O PRO A 312 -11.572 -8.825 -2.630 1.00 8.62 O +ATOM 2325 CB PRO A 312 -10.212 -11.370 -3.990 1.00 9.36 C +ATOM 2326 CG PRO A 312 -11.045 -12.551 -4.323 1.00 9.52 C +ATOM 2327 CD PRO A 312 -12.350 -12.309 -3.629 1.00 9.47 C +ATOM 2328 N ASN A 313 -9.438 -8.978 -1.945 1.00 8.73 N +ATOM 2329 CA ASN A 313 -9.298 -7.538 -1.839 1.00 8.57 C +ATOM 2330 C ASN A 313 -9.487 -6.897 -3.211 1.00 8.64 C +ATOM 2331 O ASN A 313 -9.157 -7.496 -4.234 1.00 8.57 O +ATOM 2332 CB ASN A 313 -7.933 -7.167 -1.257 1.00 8.52 C +ATOM 2333 CG ASN A 313 -7.884 -5.741 -0.768 1.00 8.61 C +ATOM 2334 OD1 ASN A 313 -8.888 -5.193 -0.321 1.00 8.50 O +ATOM 2335 ND2 ASN A 313 -6.713 -5.127 -0.853 1.00 8.60 N +ATOM 2336 N SER A 314 -10.042 -5.690 -3.227 1.00 8.58 N +ATOM 2337 CA SER A 314 -10.267 -4.969 -4.475 1.00 8.74 C +ATOM 2338 C SER A 314 -8.948 -4.573 -5.113 1.00 8.92 C +ATOM 2339 O SER A 314 -7.966 -4.286 -4.422 1.00 8.69 O +ATOM 2340 CB SER A 314 -11.111 -3.720 -4.233 1.00 8.80 C +ATOM 2341 OG SER A 314 -10.501 -2.878 -3.271 1.00 8.74 O +ATOM 2342 N GLN A 315 -8.944 -4.550 -6.440 1.00 9.30 N +ATOM 2343 CA GLN A 315 -7.812 -4.058 -7.202 1.00 9.76 C +ATOM 2344 C GLN A 315 -7.690 -2.557 -7.023 1.00 9.47 C +ATOM 2345 O GLN A 315 -8.691 -1.845 -6.994 1.00 9.07 O +ATOM 2346 CB GLN A 315 -7.995 -4.351 -8.694 1.00 10.40 C +ATOM 2347 CG GLN A 315 -8.045 -5.823 -9.061 1.00 11.22 C +ATOM 2348 CD GLN A 315 -6.751 -6.547 -8.767 1.00 12.01 C +ATOM 2349 OE1 GLN A 315 -5.662 -6.029 -9.022 1.00 13.22 O +ATOM 2350 NE2 GLN A 315 -6.862 -7.762 -8.233 1.00 12.76 N +ATOM 2351 N SER A 316 -6.456 -2.081 -6.907 1.00 9.27 N +ATOM 2352 CA SER A 316 -6.176 -0.664 -7.039 1.00 9.29 C +ATOM 2353 C SER A 316 -6.417 -0.280 -8.498 1.00 9.41 C +ATOM 2354 O SER A 316 -5.956 -0.971 -9.411 1.00 9.58 O +ATOM 2355 CB SER A 316 -4.728 -0.377 -6.643 1.00 9.13 C +ATOM 2356 OG SER A 316 -4.423 0.993 -6.812 1.00 9.02 O +ATOM 2357 N THR A 317 -7.174 0.792 -8.721 1.00 9.54 N +ATOM 2358 CA THR A 317 -7.533 1.216 -10.077 1.00 9.82 C +ATOM 2359 C THR A 317 -6.827 2.506 -10.477 1.00 10.06 C +ATOM 2360 O THR A 317 -7.022 3.006 -11.588 1.00 10.39 O +ATOM 2361 CB THR A 317 -9.052 1.444 -10.215 1.00 9.90 C +ATOM 2362 OG1 THR A 317 -9.428 2.612 -9.476 1.00 10.00 O +ATOM 2363 CG2 THR A 317 -9.839 0.251 -9.714 1.00 10.03 C +ATOM 2364 N ILE A 318 -6.007 3.043 -9.576 1.00 10.25 N +ATOM 2365 CA ILE A 318 -5.295 4.284 -9.844 1.00 10.37 C +ATOM 2366 C ILE A 318 -4.280 4.015 -10.950 1.00 10.58 C +ATOM 2367 O ILE A 318 -3.534 3.044 -10.876 1.00 10.55 O +ATOM 2368 CB ILE A 318 -4.528 4.797 -8.600 1.00 10.39 C +ATOM 2369 CG1 ILE A 318 -5.438 4.903 -7.364 1.00 10.51 C +ATOM 2370 CG2 ILE A 318 -3.860 6.135 -8.896 1.00 10.37 C +ATOM 2371 CD1 ILE A 318 -6.756 5.611 -7.595 1.00 10.59 C +ATOM 2372 N ALA A 319 -4.252 4.865 -11.971 1.00 10.84 N +ATOM 2373 CA ALA A 319 -3.280 4.710 -13.051 1.00 11.13 C +ATOM 2374 C ALA A 319 -1.865 4.754 -12.475 1.00 11.25 C +ATOM 2375 O ALA A 319 -1.498 5.703 -11.774 1.00 11.63 O +ATOM 2376 CB ALA A 319 -3.468 5.794 -14.101 1.00 11.16 C +ATOM 2377 N GLY A 320 -1.087 3.710 -12.750 1.00 11.29 N +ATOM 2378 CA GLY A 320 0.256 3.580 -12.204 1.00 11.31 C +ATOM 2379 C GLY A 320 0.353 2.770 -10.919 1.00 11.14 C +ATOM 2380 O GLY A 320 1.459 2.419 -10.511 1.00 11.39 O +ATOM 2381 N ILE A 321 -0.783 2.462 -10.287 1.00 10.90 N +ATOM 2382 CA ILE A 321 -0.809 1.633 -9.073 1.00 10.81 C +ATOM 2383 C ILE A 321 -1.760 0.451 -9.251 1.00 10.94 C +ATOM 2384 O ILE A 321 -2.970 0.574 -9.027 1.00 10.86 O +ATOM 2385 CB ILE A 321 -1.263 2.408 -7.813 1.00 10.45 C +ATOM 2386 CG1 ILE A 321 -0.656 3.816 -7.753 1.00 10.41 C +ATOM 2387 CG2 ILE A 321 -0.885 1.610 -6.569 1.00 10.45 C +ATOM 2388 CD1 ILE A 321 -1.303 4.693 -6.701 1.00 10.36 C +ATOM 2389 N SER A 322 -1.217 -0.696 -9.642 1.00 11.37 N +ATOM 2390 CA SER A 322 -2.036 -1.885 -9.872 1.00 11.64 C +ATOM 2391 C SER A 322 -1.932 -2.889 -8.726 1.00 11.26 C +ATOM 2392 O SER A 322 -1.084 -2.759 -7.838 1.00 11.50 O +ATOM 2393 CB SER A 322 -1.622 -2.563 -11.172 1.00 12.18 C +ATOM 2394 OG SER A 322 -0.275 -2.977 -11.090 1.00 13.16 O +ATOM 2395 N GLY A 323 -2.808 -3.887 -8.768 1.00 10.63 N +ATOM 2396 CA GLY A 323 -2.798 -4.997 -7.820 1.00 10.25 C +ATOM 2397 C GLY A 323 -3.709 -4.782 -6.630 1.00 9.74 C +ATOM 2398 O GLY A 323 -4.211 -3.683 -6.413 1.00 9.37 O +ATOM 2399 N ASN A 324 -3.901 -5.843 -5.852 1.00 9.22 N +ATOM 2400 CA ASN A 324 -4.782 -5.816 -4.690 1.00 8.95 C +ATOM 2401 C ASN A 324 -4.077 -6.209 -3.395 1.00 8.71 C +ATOM 2402 O ASN A 324 -4.715 -6.614 -2.436 1.00 8.66 O +ATOM 2403 CB ASN A 324 -5.999 -6.724 -4.922 1.00 9.02 C +ATOM 2404 CG ASN A 324 -5.660 -8.205 -4.861 1.00 9.09 C +ATOM 2405 OD1 ASN A 324 -4.503 -8.604 -4.969 1.00 9.45 O +ATOM 2406 ND2 ASN A 324 -6.681 -9.026 -4.696 1.00 9.20 N +ATOM 2407 N SER A 325 -2.761 -6.063 -3.361 1.00 8.59 N +ATOM 2408 CA SER A 325 -1.993 -6.456 -2.187 1.00 8.58 C +ATOM 2409 C SER A 325 -0.847 -5.490 -1.935 1.00 8.37 C +ATOM 2410 O SER A 325 -0.526 -4.660 -2.787 1.00 8.63 O +ATOM 2411 CB SER A 325 -1.465 -7.876 -2.355 1.00 8.84 C +ATOM 2412 OG SER A 325 -0.517 -7.934 -3.393 1.00 9.35 O +ATOM 2413 N ILE A 326 -0.241 -5.591 -0.758 1.00 8.05 N +ATOM 2414 CA ILE A 326 0.878 -4.720 -0.407 1.00 7.95 C +ATOM 2415 C ILE A 326 2.195 -5.434 -0.702 1.00 7.98 C +ATOM 2416 O ILE A 326 2.526 -6.442 -0.081 1.00 7.90 O +ATOM 2417 CB ILE A 326 0.796 -4.244 1.058 1.00 7.96 C +ATOM 2418 CG1 ILE A 326 -0.496 -3.441 1.262 1.00 7.92 C +ATOM 2419 CG2 ILE A 326 2.001 -3.384 1.415 1.00 8.00 C +ATOM 2420 CD1 ILE A 326 -0.765 -3.055 2.696 1.00 7.85 C +ATOM 2421 N THR A 327 2.931 -4.889 -1.667 1.00 8.13 N +ATOM 2422 CA THR A 327 4.188 -5.446 -2.149 1.00 8.35 C +ATOM 2423 C THR A 327 5.169 -4.304 -2.342 1.00 8.64 C +ATOM 2424 O THR A 327 4.780 -3.140 -2.302 1.00 8.27 O +ATOM 2425 CB THR A 327 4.022 -6.113 -3.527 1.00 8.28 C +ATOM 2426 OG1 THR A 327 3.626 -5.127 -4.490 1.00 8.31 O +ATOM 2427 CG2 THR A 327 2.991 -7.230 -3.488 1.00 8.32 C +ATOM 2428 N GLN A 328 6.431 -4.648 -2.578 1.00 9.32 N +ATOM 2429 CA GLN A 328 7.459 -3.667 -2.916 1.00 10.10 C +ATOM 2430 C GLN A 328 7.021 -2.763 -4.070 1.00 9.63 C +ATOM 2431 O GLN A 328 7.089 -1.530 -3.983 1.00 9.27 O +ATOM 2432 CB GLN A 328 8.744 -4.396 -3.314 1.00 11.08 C +ATOM 2433 CG GLN A 328 9.917 -3.487 -3.635 1.00 12.34 C +ATOM 2434 CD GLN A 328 10.417 -2.736 -2.427 1.00 13.37 C +ATOM 2435 OE1 GLN A 328 10.274 -3.198 -1.290 1.00 14.78 O +ATOM 2436 NE2 GLN A 328 11.020 -1.573 -2.659 1.00 14.64 N +ATOM 2437 N ASP A 329 6.562 -3.384 -5.150 1.00 9.33 N +ATOM 2438 CA ASP A 329 6.160 -2.645 -6.344 1.00 9.24 C +ATOM 2439 C ASP A 329 4.981 -1.726 -6.063 1.00 8.64 C +ATOM 2440 O ASP A 329 4.953 -0.587 -6.513 1.00 8.42 O +ATOM 2441 CB ASP A 329 5.791 -3.604 -7.478 1.00 9.67 C +ATOM 2442 CG ASP A 329 6.985 -4.357 -8.028 1.00 10.25 C +ATOM 2443 OD1 ASP A 329 8.130 -4.048 -7.641 1.00 10.66 O +ATOM 2444 OD2 ASP A 329 6.767 -5.268 -8.857 1.00 10.99 O +ATOM 2445 N TYR A 330 3.998 -2.225 -5.321 1.00 8.07 N +ATOM 2446 CA TYR A 330 2.844 -1.414 -4.959 1.00 7.73 C +ATOM 2447 C TYR A 330 3.255 -0.195 -4.140 1.00 7.53 C +ATOM 2448 O TYR A 330 2.820 0.918 -4.422 1.00 7.25 O +ATOM 2449 CB TYR A 330 1.837 -2.247 -4.165 1.00 7.60 C +ATOM 2450 CG TYR A 330 0.750 -1.421 -3.526 1.00 7.54 C +ATOM 2451 CD1 TYR A 330 -0.394 -1.075 -4.234 1.00 7.52 C +ATOM 2452 CD2 TYR A 330 0.869 -0.982 -2.212 1.00 7.41 C +ATOM 2453 CE1 TYR A 330 -1.387 -0.308 -3.652 1.00 7.48 C +ATOM 2454 CE2 TYR A 330 -0.114 -0.215 -1.622 1.00 7.40 C +ATOM 2455 CZ TYR A 330 -1.241 0.121 -2.340 1.00 7.43 C +ATOM 2456 OH TYR A 330 -2.220 0.881 -1.743 1.00 7.41 O +ATOM 2457 N CYX A 331 4.086 -0.406 -3.123 1.00 7.45 N +ATOM 2458 CA CYX A 331 4.450 0.688 -2.228 1.00 7.39 C +ATOM 2459 C CYX A 331 5.237 1.773 -2.952 1.00 7.37 C +ATOM 2460 O CYX A 331 4.983 2.962 -2.762 1.00 7.45 O +ATOM 2461 CB CYX A 331 5.229 0.164 -1.024 1.00 7.55 C +ATOM 2462 SG CYX A 331 4.213 -0.900 0.030 1.00 7.77 S +ATOM 2463 N THR A 332 6.187 1.362 -3.785 1.00 7.33 N +ATOM 2464 CA THR A 332 6.967 2.313 -4.562 1.00 7.31 C +ATOM 2465 C THR A 332 6.061 3.103 -5.500 1.00 7.44 C +ATOM 2466 O THR A 332 6.143 4.329 -5.566 1.00 7.62 O +ATOM 2467 CB THR A 332 8.061 1.598 -5.362 1.00 7.19 C +ATOM 2468 OG1 THR A 332 8.988 0.995 -4.454 1.00 7.09 O +ATOM 2469 CG2 THR A 332 8.803 2.574 -6.261 1.00 7.20 C +ATOM 2470 N ALA A 333 5.184 2.396 -6.202 1.00 7.56 N +ATOM 2471 CA ALA A 333 4.278 3.036 -7.149 1.00 7.92 C +ATOM 2472 C ALA A 333 3.329 3.998 -6.457 1.00 8.16 C +ATOM 2473 O ALA A 333 3.105 5.110 -6.926 1.00 8.23 O +ATOM 2474 CB ALA A 333 3.488 1.997 -7.912 1.00 7.84 C +ATOM 2475 N GLN A 334 2.759 3.559 -5.343 1.00 8.48 N +ATOM 2476 CA GLN A 334 1.755 4.353 -4.650 1.00 8.90 C +ATOM 2477 C GLN A 334 2.339 5.666 -4.122 1.00 8.99 C +ATOM 2478 O GLN A 334 1.726 6.733 -4.255 1.00 9.07 O +ATOM 2479 CB GLN A 334 1.134 3.516 -3.535 1.00 9.09 C +ATOM 2480 CG GLN A 334 -0.099 4.123 -2.900 1.00 9.29 C +ATOM 2481 CD GLN A 334 0.152 4.579 -1.485 1.00 9.61 C +ATOM 2482 OE1 GLN A 334 1.127 5.281 -1.207 1.00 9.70 O +ATOM 2483 NE2 GLN A 334 -0.732 4.191 -0.581 1.00 9.71 N +ATOM 2484 N LYS A 335 3.529 5.599 -3.537 1.00 9.18 N +ATOM 2485 CA LYS A 335 4.166 6.797 -3.003 1.00 9.50 C +ATOM 2486 C LYS A 335 4.556 7.749 -4.131 1.00 9.98 C +ATOM 2487 O LYS A 335 4.395 8.959 -4.001 1.00 10.38 O +ATOM 2488 CB LYS A 335 5.371 6.427 -2.135 1.00 9.35 C +ATOM 2489 CG LYS A 335 4.988 5.644 -0.885 1.00 9.32 C +ATOM 2490 CD LYS A 335 4.240 6.492 0.133 1.00 9.31 C +ATOM 2491 CE LYS A 335 3.725 5.641 1.286 1.00 9.27 C +ATOM 2492 NZ LYS A 335 2.898 6.419 2.249 1.00 9.34 N +ATOM 2493 N GLN A 336 5.039 7.203 -5.244 1.00 10.69 N +ATOM 2494 CA GLN A 336 5.368 8.029 -6.411 1.00 11.41 C +ATOM 2495 C GLN A 336 4.124 8.682 -7.010 1.00 10.98 C +ATOM 2496 O GLN A 336 4.108 9.884 -7.241 1.00 11.27 O +ATOM 2497 CB GLN A 336 6.102 7.217 -7.482 1.00 12.40 C +ATOM 2498 CG GLN A 336 7.543 6.855 -7.139 1.00 13.47 C +ATOM 2499 CD GLN A 336 8.378 8.051 -6.706 1.00 14.83 C +ATOM 2500 OE1 GLN A 336 8.471 9.055 -7.416 1.00 17.01 O +ATOM 2501 NE2 GLN A 336 8.981 7.951 -5.524 1.00 15.52 N +ATOM 2502 N VAL A 337 3.072 7.906 -7.234 1.00 10.33 N +ATOM 2503 CA VAL A 337 1.862 8.438 -7.867 1.00 10.03 C +ATOM 2504 C VAL A 337 1.107 9.420 -6.962 1.00 9.82 C +ATOM 2505 O VAL A 337 0.617 10.456 -7.433 1.00 10.07 O +ATOM 2506 CB VAL A 337 0.934 7.300 -8.335 1.00 9.99 C +ATOM 2507 CG1 VAL A 337 -0.398 7.842 -8.837 1.00 9.94 C +ATOM 2508 CG2 VAL A 337 1.617 6.480 -9.421 1.00 9.90 C +ATOM 2509 N PHE A 338 1.013 9.112 -5.670 1.00 9.59 N +ATOM 2510 CA PHE A 338 0.309 9.991 -4.733 1.00 9.65 C +ATOM 2511 C PHE A 338 1.175 11.182 -4.330 1.00 9.94 C +ATOM 2512 O PHE A 338 0.658 12.161 -3.792 1.00 10.59 O +ATOM 2513 CB PHE A 338 -0.124 9.236 -3.464 1.00 9.29 C +ATOM 2514 CG PHE A 338 -1.261 8.261 -3.661 1.00 9.06 C +ATOM 2515 CD1 PHE A 338 -2.007 8.215 -4.839 1.00 8.86 C +ATOM 2516 CD2 PHE A 338 -1.618 7.414 -2.622 1.00 8.90 C +ATOM 2517 CE1 PHE A 338 -3.059 7.323 -4.978 1.00 8.74 C +ATOM 2518 CE2 PHE A 338 -2.668 6.529 -2.755 1.00 8.82 C +ATOM 2519 CZ PHE A 338 -3.393 6.484 -3.933 1.00 8.75 C +ATOM 2520 N GLY A 339 2.481 11.094 -4.576 1.00 10.07 N +ATOM 2521 CA GLY A 339 3.411 12.159 -4.203 1.00 10.49 C +ATOM 2522 C GLY A 339 3.597 12.268 -2.701 1.00 10.78 C +ATOM 2523 O GLY A 339 3.736 13.367 -2.164 1.00 11.19 O +ATOM 2524 N ASP A 340 3.576 11.128 -2.016 1.00 11.13 N +ATOM 2525 CA ASP A 340 3.801 11.083 -0.577 1.00 11.58 C +ATOM 2526 C ASP A 340 5.232 10.626 -0.342 1.00 11.52 C +ATOM 2527 O ASP A 340 5.744 9.769 -1.066 1.00 11.71 O +ATOM 2528 CB ASP A 340 2.822 10.120 0.096 1.00 11.93 C +ATOM 2529 CG ASP A 340 1.377 10.590 0.017 1.00 12.44 C +ATOM 2530 OD1 ASP A 340 1.125 11.802 -0.160 1.00 13.34 O +ATOM 2531 OD2 ASP A 340 0.481 9.732 0.138 1.00 13.07 O +ATOM 2532 N THR A 341 5.877 11.204 0.667 1.00 11.44 N +ATOM 2533 CA THR A 341 7.256 10.880 0.983 1.00 11.62 C +ATOM 2534 C THR A 341 7.335 9.410 1.387 1.00 11.13 C +ATOM 2535 O THR A 341 6.541 8.952 2.204 1.00 11.12 O +ATOM 2536 CB THR A 341 7.773 11.759 2.138 1.00 11.88 C +ATOM 2537 OG1 THR A 341 7.573 13.141 1.811 1.00 13.09 O +ATOM 2538 CG2 THR A 341 9.253 11.487 2.413 1.00 11.99 C +ATOM 2539 N ASN A 342 8.283 8.673 0.816 1.00 10.73 N +ATOM 2540 CA ASN A 342 8.368 7.239 1.057 1.00 10.40 C +ATOM 2541 C ASN A 342 9.210 6.935 2.293 1.00 10.16 C +ATOM 2542 O ASN A 342 10.271 6.321 2.196 1.00 9.97 O +ATOM 2543 CB ASN A 342 8.920 6.506 -0.179 1.00 10.40 C +ATOM 2544 CG ASN A 342 8.558 5.028 -0.192 1.00 10.40 C +ATOM 2545 OD1 ASN A 342 8.204 4.445 0.840 1.00 9.98 O +ATOM 2546 ND2 ASN A 342 8.641 4.415 -1.363 1.00 10.51 N +ATOM 2547 N THR A 343 8.717 7.352 3.457 1.00 9.82 N +ATOM 2548 CA THR A 343 9.373 7.036 4.728 1.00 9.70 C +ATOM 2549 C THR A 343 9.290 5.538 5.031 1.00 9.31 C +ATOM 2550 O THR A 343 10.125 4.997 5.757 1.00 9.05 O +ATOM 2551 CB THR A 343 8.792 7.849 5.901 1.00 9.96 C +ATOM 2552 OG1 THR A 343 7.359 7.807 5.863 1.00 10.18 O +ATOM 2553 CG2 THR A 343 9.269 9.305 5.827 1.00 10.10 C +ATOM 2554 N TRP A 344 8.275 4.882 4.473 1.00 9.02 N +ATOM 2555 CA TRP A 344 8.174 3.426 4.507 1.00 9.01 C +ATOM 2556 C TRP A 344 9.467 2.778 4.013 1.00 9.46 C +ATOM 2557 O TRP A 344 10.079 1.966 4.707 1.00 9.06 O +ATOM 2558 CB TRP A 344 6.963 2.964 3.675 1.00 8.67 C +ATOM 2559 CG TRP A 344 6.995 1.531 3.274 1.00 8.52 C +ATOM 2560 CD1 TRP A 344 7.242 1.037 2.022 1.00 8.52 C +ATOM 2561 CD2 TRP A 344 6.784 0.395 4.118 1.00 8.39 C +ATOM 2562 NE1 TRP A 344 7.191 -0.332 2.038 1.00 8.48 N +ATOM 2563 CE2 TRP A 344 6.907 -0.755 3.309 1.00 8.39 C +ATOM 2564 CE3 TRP A 344 6.494 0.236 5.480 1.00 8.25 C +ATOM 2565 CZ2 TRP A 344 6.760 -2.051 3.816 1.00 8.29 C +ATOM 2566 CZ3 TRP A 344 6.349 -1.054 5.983 1.00 8.36 C +ATOM 2567 CH2 TRP A 344 6.485 -2.180 5.147 1.00 8.37 C +ATOM 2568 N GLU A 345 9.885 3.161 2.813 1.00 10.41 N +ATOM 2569 CA GLU A 345 11.116 2.639 2.233 1.00 11.67 C +ATOM 2570 C GLU A 345 12.349 3.139 3.006 1.00 11.65 C +ATOM 2571 O GLU A 345 13.285 2.370 3.268 1.00 11.25 O +ATOM 2572 CB GLU A 345 11.187 3.032 0.751 1.00 12.82 C +ATOM 2573 CG GLU A 345 12.464 2.636 0.019 1.00 14.09 C +ATOM 2574 CD GLU A 345 12.523 1.174 -0.386 1.00 15.25 C +ATOM 2575 OE1 GLU A 345 11.464 0.542 -0.622 1.00 15.76 O +ATOM 2576 OE2 GLU A 345 13.659 0.654 -0.503 1.00 16.71 O +ATOM 2577 N ASP A 346 12.343 4.413 3.388 1.00 11.65 N +ATOM 2578 CA ASP A 346 13.503 5.019 4.057 1.00 12.19 C +ATOM 2579 C ASP A 346 13.903 4.296 5.332 1.00 11.64 C +ATOM 2580 O ASP A 346 15.089 4.200 5.642 1.00 11.90 O +ATOM 2581 CB ASP A 346 13.245 6.483 4.411 1.00 13.21 C +ATOM 2582 CG ASP A 346 13.057 7.364 3.198 1.00 14.54 C +ATOM 2583 OD1 ASP A 346 13.457 6.958 2.083 1.00 16.16 O +ATOM 2584 OD2 ASP A 346 12.502 8.473 3.370 1.00 16.09 O +ATOM 2585 N HIS A 347 12.917 3.804 6.079 1.00 10.72 N +ATOM 2586 CA HIS A 347 13.193 3.152 7.363 1.00 10.18 C +ATOM 2587 C HIS A 347 13.172 1.625 7.289 1.00 9.81 C +ATOM 2588 O HIS A 347 13.075 0.958 8.319 1.00 9.87 O +ATOM 2589 CB HIS A 347 12.233 3.668 8.432 1.00 10.15 C +ATOM 2590 CG HIS A 347 12.337 5.141 8.662 1.00 10.24 C +ATOM 2591 ND1 HIS A 347 13.477 5.738 9.156 1.00 10.25 N +ATOM 2592 CD2 HIS A 347 11.456 6.141 8.435 1.00 10.29 C +ATOM 2593 CE1 HIS A 347 13.284 7.041 9.246 1.00 10.20 C +ATOM 2594 NE2 HIS A 347 12.066 7.312 8.813 1.00 10.22 N +ATOM 2595 N GLY A 348 13.283 1.078 6.080 1.00 9.30 N +ATOM 2596 CA GLY A 348 13.569 -0.346 5.898 1.00 9.11 C +ATOM 2597 C GLY A 348 12.449 -1.195 5.332 1.00 9.04 C +ATOM 2598 O GLY A 348 12.626 -2.395 5.143 1.00 8.95 O +ATOM 2599 N GLY A 349 11.303 -0.579 5.057 1.00 8.71 N +ATOM 2600 CA GLY A 349 10.177 -1.262 4.406 1.00 8.69 C +ATOM 2601 C GLY A 349 9.940 -2.691 4.869 1.00 8.70 C +ATOM 2602 O GLY A 349 9.760 -2.944 6.054 1.00 8.34 O +ATOM 2603 N PHE A 350 9.953 -3.625 3.920 1.00 8.81 N +ATOM 2604 CA PHE A 350 9.598 -5.010 4.191 1.00 9.14 C +ATOM 2605 C PHE A 350 10.599 -5.730 5.086 1.00 9.36 C +ATOM 2606 O PHE A 350 10.224 -6.625 5.844 1.00 9.24 O +ATOM 2607 CB PHE A 350 9.412 -5.771 2.882 1.00 9.21 C +ATOM 2608 CG PHE A 350 8.125 -5.451 2.195 1.00 9.26 C +ATOM 2609 CD1 PHE A 350 6.975 -6.167 2.494 1.00 9.46 C +ATOM 2610 CD2 PHE A 350 8.050 -4.418 1.279 1.00 9.31 C +ATOM 2611 CE1 PHE A 350 5.774 -5.864 1.879 1.00 9.50 C +ATOM 2612 CE2 PHE A 350 6.856 -4.111 0.662 1.00 9.38 C +ATOM 2613 CZ PHE A 350 5.717 -4.837 0.960 1.00 9.54 C +ATOM 2614 N GLN A 351 11.865 -5.340 5.014 1.00 9.73 N +ATOM 2615 CA GLN A 351 12.870 -5.937 5.886 1.00 10.19 C +ATOM 2616 C GLN A 351 12.648 -5.522 7.341 1.00 9.70 C +ATOM 2617 O GLN A 351 12.805 -6.317 8.276 1.00 9.14 O +ATOM 2618 CB GLN A 351 14.269 -5.532 5.433 1.00 11.08 C +ATOM 2619 CG GLN A 351 15.363 -6.367 6.053 1.00 12.13 C +ATOM 2620 CD GLN A 351 15.157 -7.850 5.812 1.00 13.13 C +ATOM 2621 OE1 GLN A 351 14.931 -8.283 4.676 1.00 14.78 O +ATOM 2622 NE2 GLN A 351 15.193 -8.632 6.883 1.00 14.06 N +ATOM 2623 N SER A 352 12.282 -4.260 7.525 1.00 9.16 N +ATOM 2624 CA SER A 352 11.934 -3.754 8.836 1.00 8.92 C +ATOM 2625 C SER A 352 10.762 -4.546 9.437 1.00 8.74 C +ATOM 2626 O SER A 352 10.812 -4.950 10.593 1.00 8.49 O +ATOM 2627 CB SER A 352 11.615 -2.257 8.757 1.00 8.91 C +ATOM 2628 OG SER A 352 11.336 -1.730 10.037 1.00 8.76 O +ATOM 2629 N AMET A 353 9.722 -4.782 8.645 0.75 8.69 N +ATOM 2630 CA AMET A 353 8.565 -5.515 9.147 0.75 8.78 C +ATOM 2631 C AMET A 353 8.909 -6.980 9.421 0.75 8.56 C +ATOM 2632 O AMET A 353 8.403 -7.572 10.377 0.75 8.39 O +ATOM 2633 CB AMET A 353 7.380 -5.404 8.183 0.75 9.08 C +ATOM 2634 CG AMET A 353 6.065 -5.901 8.772 0.75 9.25 C +ATOM 2635 SD AMET A 353 5.627 -5.154 10.361 0.75 9.82 S +ATOM 2636 CE AMET A 353 5.492 -3.437 9.883 0.75 9.58 C +ATOM 2637 N THR A 354 9.774 -7.560 8.590 1.00 8.33 N +ATOM 2638 CA THR A 354 10.286 -8.907 8.840 1.00 8.37 C +ATOM 2639 C THR A 354 10.981 -8.972 10.201 1.00 8.51 C +ATOM 2640 O THR A 354 10.735 -9.877 10.990 1.00 8.37 O +ATOM 2641 CB THR A 354 11.282 -9.333 7.752 1.00 8.26 C +ATOM 2642 OG1 THR A 354 10.624 -9.341 6.482 1.00 8.19 O +ATOM 2643 CG2 THR A 354 11.854 -10.717 8.043 1.00 8.34 C +ATOM 2644 N ASN A 355 11.833 -7.993 10.484 1.00 8.71 N +ATOM 2645 CA ASN A 355 12.548 -7.966 11.755 1.00 9.01 C +ATOM 2646 C ASN A 355 11.625 -7.693 12.946 1.00 8.88 C +ATOM 2647 O ASN A 355 11.864 -8.199 14.040 1.00 8.90 O +ATOM 2648 CB ASN A 355 13.702 -6.962 11.685 1.00 9.58 C +ATOM 2649 CG ASN A 355 14.757 -7.372 10.670 1.00 10.08 C +ATOM 2650 OD1 ASN A 355 14.787 -8.521 10.227 1.00 11.39 O +ATOM 2651 ND2 ASN A 355 15.609 -6.442 10.291 1.00 10.49 N +ATOM 2652 N ALA A 356 10.566 -6.910 12.729 1.00 8.75 N +ATOM 2653 CA ALA A 356 9.549 -6.698 13.764 1.00 8.65 C +ATOM 2654 C ALA A 356 8.839 -8.005 14.141 1.00 8.67 C +ATOM 2655 O ALA A 356 8.633 -8.286 15.328 1.00 8.33 O +ATOM 2656 CB ALA A 356 8.543 -5.650 13.312 1.00 8.68 C +ATOM 2657 N PHE A 357 8.496 -8.809 13.140 1.00 8.86 N +ATOM 2658 CA PHE A 357 7.883 -10.111 13.396 1.00 9.25 C +ATOM 2659 C PHE A 357 8.835 -11.037 14.136 1.00 9.57 C +ATOM 2660 O PHE A 357 8.431 -11.748 15.056 1.00 9.41 O +ATOM 2661 CB PHE A 357 7.441 -10.784 12.096 1.00 9.36 C +ATOM 2662 CG PHE A 357 6.072 -10.368 11.612 1.00 9.63 C +ATOM 2663 CD1 PHE A 357 4.989 -10.294 12.483 1.00 9.91 C +ATOM 2664 CD2 PHE A 357 5.856 -10.095 10.270 1.00 9.88 C +ATOM 2665 CE1 PHE A 357 3.727 -9.931 12.024 1.00 10.10 C +ATOM 2666 CE2 PHE A 357 4.599 -9.739 9.809 1.00 10.04 C +ATOM 2667 CZ PHE A 357 3.535 -9.654 10.686 1.00 10.16 C +ATOM 2668 N LYS A 358 10.102 -11.025 13.741 1.00 10.05 N +ATOM 2669 CA LYS A 358 11.100 -11.845 14.410 1.00 10.74 C +ATOM 2670 C LYS A 358 11.297 -11.448 15.871 1.00 10.55 C +ATOM 2671 O LYS A 358 11.554 -12.311 16.711 1.00 11.28 O +ATOM 2672 CB LYS A 358 12.418 -11.809 13.647 1.00 11.22 C +ATOM 2673 CG LYS A 358 12.344 -12.564 12.330 1.00 11.88 C +ATOM 2674 CD LYS A 358 13.664 -12.537 11.587 1.00 12.76 C +ATOM 2675 CE LYS A 358 13.574 -13.253 10.256 1.00 13.39 C +ATOM 2676 NZ LYS A 358 14.915 -13.325 9.613 1.00 14.11 N +ATOM 2677 N ALA A 359 11.168 -10.155 16.166 1.00 10.35 N +ATOM 2678 CA ALA A 359 11.242 -9.647 17.541 1.00 10.19 C +ATOM 2679 C ALA A 359 10.051 -10.117 18.378 1.00 10.04 C +ATOM 2680 O ALA A 359 10.172 -10.329 19.587 1.00 10.28 O +ATOM 2681 CB ALA A 359 11.316 -8.126 17.542 1.00 10.30 C +ATOM 2682 N GLY A 360 8.901 -10.266 17.728 1.00 9.63 N +ATOM 2683 CA GLY A 360 7.677 -10.676 18.387 1.00 9.34 C +ATOM 2684 C GLY A 360 6.764 -9.476 18.534 1.00 9.04 C +ATOM 2685 O GLY A 360 7.131 -8.482 19.164 1.00 9.23 O +ATOM 2686 N AMET A 361 5.578 -9.587 17.941 0.60 8.60 N +ATOM 2687 CA AMET A 361 4.566 -8.535 17.937 0.60 8.42 C +ATOM 2688 C AMET A 361 3.518 -8.769 19.017 0.60 8.16 C +ATOM 2689 O AMET A 361 3.060 -9.895 19.198 0.60 8.09 O +ATOM 2690 CB AMET A 361 3.848 -8.532 16.586 0.60 8.43 C +ATOM 2691 CG AMET A 361 4.682 -8.079 15.399 0.60 8.41 C +ATOM 2692 SD AMET A 361 4.971 -6.304 15.427 0.60 8.38 S +ATOM 2693 CE AMET A 361 4.804 -5.887 13.697 0.60 8.43 C +ATOM 2694 N VAL A 362 3.119 -7.702 19.707 1.00 7.89 N +ATOM 2695 CA VAL A 362 1.996 -7.752 20.642 1.00 7.57 C +ATOM 2696 C VAL A 362 0.733 -7.276 19.916 1.00 7.25 C +ATOM 2697 O VAL A 362 0.783 -6.304 19.157 1.00 7.16 O +ATOM 2698 CB VAL A 362 2.278 -6.852 21.862 1.00 7.56 C +ATOM 2699 CG1 VAL A 362 1.051 -6.721 22.761 1.00 7.61 C +ATOM 2700 CG2 VAL A 362 3.477 -7.386 22.631 1.00 7.58 C +ATOM 2701 N LEU A 363 -0.393 -7.955 20.156 1.00 6.92 N +ATOM 2702 CA LEU A 363 -1.671 -7.597 19.545 1.00 6.85 C +ATOM 2703 C LEU A 363 -2.347 -6.497 20.353 1.00 6.66 C +ATOM 2704 O LEU A 363 -2.520 -6.618 21.572 1.00 6.41 O +ATOM 2705 CB LEU A 363 -2.590 -8.820 19.465 1.00 6.87 C +ATOM 2706 CG LEU A 363 -3.994 -8.596 18.887 1.00 7.01 C +ATOM 2707 CD1 LEU A 363 -3.918 -8.138 17.440 1.00 7.11 C +ATOM 2708 CD2 LEU A 363 -4.813 -9.873 19.007 1.00 7.11 C +ATOM 2709 N VAL A 364 -2.720 -5.428 19.661 1.00 6.65 N +ATOM 2710 CA VAL A 364 -3.393 -4.283 20.249 1.00 6.77 C +ATOM 2711 C VAL A 364 -4.792 -4.193 19.666 1.00 6.92 C +ATOM 2712 O VAL A 364 -4.958 -4.298 18.450 1.00 6.68 O +ATOM 2713 CB VAL A 364 -2.652 -2.978 19.903 1.00 6.71 C +ATOM 2714 CG1 VAL A 364 -3.226 -1.804 20.688 1.00 6.77 C +ATOM 2715 CG2 VAL A 364 -1.156 -3.127 20.142 1.00 6.67 C +ATOM 2716 N MET A 365 -5.787 -4.003 20.527 1.00 7.28 N +ATOM 2717 CA MET A 365 -7.161 -3.766 20.087 1.00 7.78 C +ATOM 2718 C MET A 365 -7.673 -2.510 20.761 1.00 7.64 C +ATOM 2719 O MET A 365 -7.673 -2.420 21.984 1.00 7.46 O +ATOM 2720 CB MET A 365 -8.033 -4.973 20.404 1.00 8.53 C +ATOM 2721 CG MET A 365 -7.708 -6.153 19.502 1.00 9.12 C +ATOM 2722 SD MET A 365 -8.514 -7.688 19.961 1.00 10.75 S +ATOM 2723 CE MET A 365 -7.561 -8.132 21.398 1.00 10.30 C +ATOM 2724 N SER A 366 -8.094 -1.536 19.958 1.00 7.70 N +ATOM 2725 CA SER A 366 -8.402 -0.212 20.469 1.00 7.69 C +ATOM 2726 C SER A 366 -9.626 0.381 19.783 1.00 7.72 C +ATOM 2727 O SER A 366 -10.071 -0.101 18.741 1.00 7.71 O +ATOM 2728 CB SER A 366 -7.202 0.711 20.253 1.00 7.88 C +ATOM 2729 OG SER A 366 -7.042 0.987 18.874 1.00 8.32 O +ATOM 2730 N LEU A 367 -10.168 1.423 20.403 1.00 7.70 N +ATOM 2731 CA LEU A 367 -11.228 2.230 19.825 1.00 7.85 C +ATOM 2732 C LEU A 367 -10.918 3.676 20.174 1.00 8.09 C +ATOM 2733 O LEU A 367 -10.728 4.007 21.344 1.00 8.00 O +ATOM 2734 CB LEU A 367 -12.589 1.821 20.397 1.00 7.79 C +ATOM 2735 CG LEU A 367 -13.794 2.629 19.900 1.00 7.83 C +ATOM 2736 CD1 LEU A 367 -13.916 2.549 18.383 1.00 7.94 C +ATOM 2737 CD2 LEU A 367 -15.075 2.160 20.576 1.00 7.92 C +ATOM 2738 N TRP A 368 -10.844 4.541 19.169 1.00 8.37 N +ATOM 2739 CA TRP A 368 -10.412 5.907 19.407 1.00 8.85 C +ATOM 2740 C TRP A 368 -10.989 6.919 18.438 1.00 9.13 C +ATOM 2741 O TRP A 368 -11.399 6.581 17.326 1.00 8.75 O +ATOM 2742 CB TRP A 368 -8.881 5.991 19.404 1.00 8.98 C +ATOM 2743 CG TRP A 368 -8.177 5.528 18.141 1.00 9.28 C +ATOM 2744 CD1 TRP A 368 -8.118 4.255 17.649 1.00 9.59 C +ATOM 2745 CD2 TRP A 368 -7.383 6.333 17.256 1.00 9.46 C +ATOM 2746 NE1 TRP A 368 -7.363 4.224 16.505 1.00 9.70 N +ATOM 2747 CE2 TRP A 368 -6.899 5.485 16.242 1.00 9.62 C +ATOM 2748 CE3 TRP A 368 -7.050 7.691 17.215 1.00 9.54 C +ATOM 2749 CZ2 TRP A 368 -6.092 5.949 15.200 1.00 9.63 C +ATOM 2750 CZ3 TRP A 368 -6.244 8.150 16.179 1.00 9.59 C +ATOM 2751 CH2 TRP A 368 -5.780 7.281 15.188 1.00 9.66 C +ATOM 2752 N ASP A 369 -11.042 8.166 18.900 1.00 9.54 N +ATOM 2753 CA ASP A 369 -11.200 9.314 18.012 1.00 10.11 C +ATOM 2754 C ASP A 369 -9.885 10.080 17.948 1.00 10.27 C +ATOM 2755 O ASP A 369 -8.974 9.843 18.742 1.00 10.34 O +ATOM 2756 CB ASP A 369 -12.405 10.192 18.383 1.00 10.34 C +ATOM 2757 CG ASP A 369 -12.330 10.798 19.778 1.00 10.59 C +ATOM 2758 OD1 ASP A 369 -11.427 10.474 20.572 1.00 10.90 O +ATOM 2759 OD2 ASP A 369 -13.222 11.615 20.078 1.00 11.11 O +ATOM 2760 N ASP A 370 -9.781 10.976 16.974 1.00 10.77 N +ATOM 2761 CA ASP A 370 -8.497 11.511 16.546 1.00 11.21 C +ATOM 2762 C ASP A 370 -8.451 13.014 16.788 1.00 11.98 C +ATOM 2763 O ASP A 370 -9.022 13.800 16.033 1.00 11.56 O +ATOM 2764 CB ASP A 370 -8.306 11.154 15.068 1.00 11.13 C +ATOM 2765 CG ASP A 370 -7.059 11.753 14.446 1.00 11.15 C +ATOM 2766 OD1 ASP A 370 -6.199 12.324 15.153 1.00 11.38 O +ATOM 2767 OD2 ASP A 370 -6.944 11.649 13.207 1.00 11.02 O +ATOM 2768 N TYR A 371 -7.754 13.396 17.854 1.00 13.10 N +ATOM 2769 CA TYR A 371 -7.654 14.796 18.248 1.00 14.18 C +ATOM 2770 C TYR A 371 -6.694 15.597 17.354 1.00 14.81 C +ATOM 2771 O TYR A 371 -6.694 16.829 17.402 1.00 15.18 O +ATOM 2772 CB TYR A 371 -7.250 14.903 19.725 1.00 14.60 C +ATOM 2773 CG TYR A 371 -8.406 14.749 20.692 1.00 15.21 C +ATOM 2774 CD1 TYR A 371 -8.998 13.511 20.915 1.00 15.41 C +ATOM 2775 CD2 TYR A 371 -8.915 15.851 21.375 1.00 15.48 C +ATOM 2776 CE1 TYR A 371 -10.063 13.374 21.793 1.00 15.82 C +ATOM 2777 CE2 TYR A 371 -9.977 15.724 22.253 1.00 15.78 C +ATOM 2778 CZ TYR A 371 -10.546 14.487 22.461 1.00 15.98 C +ATOM 2779 OH TYR A 371 -11.602 14.367 23.335 1.00 16.81 O +ATOM 2780 N TYR A 372 -5.895 14.909 16.535 1.00 15.55 N +ATOM 2781 CA TYR A 372 -4.985 15.575 15.602 1.00 16.48 C +ATOM 2782 C TYR A 372 -5.673 15.921 14.280 1.00 15.40 C +ATOM 2783 O TYR A 372 -5.688 17.080 13.869 1.00 15.90 O +ATOM 2784 CB TYR A 372 -3.750 14.704 15.343 1.00 18.18 C +ATOM 2785 CG TYR A 372 -2.812 15.251 14.285 1.00 20.45 C +ATOM 2786 CD1 TYR A 372 -2.100 16.434 14.496 1.00 21.69 C +ATOM 2787 CD2 TYR A 372 -2.622 14.578 13.078 1.00 21.58 C +ATOM 2788 CE1 TYR A 372 -1.234 16.930 13.528 1.00 22.81 C +ATOM 2789 CE2 TYR A 372 -1.762 15.068 12.108 1.00 22.77 C +ATOM 2790 CZ TYR A 372 -1.072 16.244 12.334 1.00 23.23 C +ATOM 2791 OH TYR A 372 -0.216 16.727 11.366 1.00 25.63 O +ATOM 2792 N ALA A 373 -6.240 14.912 13.618 1.00 13.99 N +ATOM 2793 CA ALA A 373 -6.768 15.083 12.258 1.00 12.98 C +ATOM 2794 C ALA A 373 -8.194 14.563 12.028 1.00 12.00 C +ATOM 2795 O ALA A 373 -8.608 14.385 10.879 1.00 11.47 O +ATOM 2796 CB ALA A 373 -5.806 14.461 11.258 1.00 13.13 C +ATOM 2797 N ASP A 374 -8.938 14.331 13.110 1.00 11.51 N +ATOM 2798 CA ASP A 374 -10.367 13.998 13.044 1.00 11.23 C +ATOM 2799 C ASP A 374 -10.670 12.735 12.223 1.00 10.23 C +ATOM 2800 O ASP A 374 -11.785 12.555 11.743 1.00 9.95 O +ATOM 2801 CB ASP A 374 -11.173 15.189 12.501 1.00 11.92 C +ATOM 2802 CG ASP A 374 -10.975 16.462 13.318 1.00 12.51 C +ATOM 2803 OD1 ASP A 374 -10.584 16.381 14.499 1.00 13.41 O +ATOM 2804 OD2 ASP A 374 -11.220 17.558 12.772 1.00 14.11 O +ATOM 2805 N MET A 375 -9.662 11.877 12.083 1.00 9.51 N +ATOM 2806 CA MET A 375 -9.744 10.628 11.332 1.00 8.92 C +ATOM 2807 C MET A 375 -9.963 10.861 9.836 1.00 8.66 C +ATOM 2808 O MET A 375 -10.347 9.945 9.109 1.00 8.50 O +ATOM 2809 CB MET A 375 -10.826 9.705 11.903 1.00 8.79 C +ATOM 2810 CG MET A 375 -10.396 8.245 11.946 1.00 8.60 C +ATOM 2811 SD MET A 375 -9.077 7.947 13.142 1.00 8.40 S +ATOM 2812 CE MET A 375 -9.985 8.096 14.682 1.00 8.40 C +ATOM 2813 N LEU A 376 -9.669 12.073 9.371 1.00 8.55 N +ATOM 2814 CA LEU A 376 -9.959 12.443 7.987 1.00 8.48 C +ATOM 2815 C LEU A 376 -9.067 11.705 7.002 1.00 8.45 C +ATOM 2816 O LEU A 376 -9.482 11.410 5.878 1.00 8.49 O +ATOM 2817 CB LEU A 376 -9.829 13.955 7.797 1.00 8.58 C +ATOM 2818 CG LEU A 376 -10.868 14.790 8.547 1.00 8.68 C +ATOM 2819 CD1 LEU A 376 -10.397 16.234 8.607 1.00 8.90 C +ATOM 2820 CD2 LEU A 376 -12.257 14.695 7.922 1.00 8.78 C +ATOM 2821 N TRP A 377 -7.848 11.406 7.434 1.00 8.40 N +ATOM 2822 CA TRP A 377 -6.920 10.565 6.671 1.00 8.34 C +ATOM 2823 C TRP A 377 -7.502 9.169 6.348 1.00 8.11 C +ATOM 2824 O TRP A 377 -7.102 8.538 5.363 1.00 8.03 O +ATOM 2825 CB TRP A 377 -5.601 10.428 7.439 1.00 8.63 C +ATOM 2826 CG TRP A 377 -5.783 9.879 8.820 1.00 8.96 C +ATOM 2827 CD1 TRP A 377 -5.993 10.587 9.967 1.00 9.23 C +ATOM 2828 CD2 TRP A 377 -5.807 8.501 9.189 1.00 9.21 C +ATOM 2829 NE1 TRP A 377 -6.146 9.730 11.031 1.00 9.26 N +ATOM 2830 CE2 TRP A 377 -6.026 8.442 10.579 1.00 9.40 C +ATOM 2831 CE3 TRP A 377 -5.658 7.307 8.477 1.00 9.40 C +ATOM 2832 CZ2 TRP A 377 -6.098 7.231 11.271 1.00 9.35 C +ATOM 2833 CZ3 TRP A 377 -5.733 6.107 9.165 1.00 9.48 C +ATOM 2834 CH2 TRP A 377 -5.946 6.080 10.545 1.00 9.45 C +ATOM 2835 N LEU A 378 -8.424 8.689 7.183 1.00 7.82 N +ATOM 2836 CA LEU A 378 -9.068 7.392 6.973 1.00 7.73 C +ATOM 2837 C LEU A 378 -10.313 7.477 6.109 1.00 7.81 C +ATOM 2838 O LEU A 378 -10.523 6.616 5.253 1.00 7.68 O +ATOM 2839 CB LEU A 378 -9.435 6.746 8.317 1.00 7.74 C +ATOM 2840 CG LEU A 378 -10.076 5.350 8.285 1.00 7.74 C +ATOM 2841 CD1 LEU A 378 -9.172 4.346 7.580 1.00 7.81 C +ATOM 2842 CD2 LEU A 378 -10.429 4.889 9.698 1.00 7.77 C +ATOM 2843 N ASP A 379 -11.156 8.483 6.344 1.00 7.94 N +ATOM 2844 CA ASP A 379 -12.518 8.435 5.809 1.00 8.11 C +ATOM 2845 C ASP A 379 -13.040 9.688 5.097 1.00 8.25 C +ATOM 2846 O ASP A 379 -14.209 9.723 4.727 1.00 8.30 O +ATOM 2847 CB ASP A 379 -13.499 7.998 6.918 1.00 8.18 C +ATOM 2848 CG ASP A 379 -13.569 8.978 8.087 1.00 8.26 C +ATOM 2849 OD1 ASP A 379 -13.313 10.186 7.883 1.00 8.29 O +ATOM 2850 OD2 ASP A 379 -13.913 8.533 9.211 1.00 8.15 O +ATOM 2851 N SER A 380 -12.196 10.694 4.885 1.00 8.56 N +ATOM 2852 CA SER A 380 -12.671 11.955 4.314 1.00 8.84 C +ATOM 2853 C SER A 380 -12.770 11.913 2.792 1.00 9.09 C +ATOM 2854 O SER A 380 -11.968 11.267 2.121 1.00 9.07 O +ATOM 2855 CB SER A 380 -11.760 13.117 4.713 1.00 8.98 C +ATOM 2856 OG SER A 380 -12.303 14.364 4.286 1.00 9.31 O +ATOM 2857 N VAL A 381 -13.746 12.643 2.256 1.00 9.29 N +ATOM 2858 CA VAL A 381 -13.788 12.934 0.821 1.00 9.64 C +ATOM 2859 C VAL A 381 -12.507 13.627 0.346 1.00 9.74 C +ATOM 2860 O VAL A 381 -12.168 13.564 -0.841 1.00 10.12 O +ATOM 2861 CB VAL A 381 -15.019 13.785 0.421 1.00 9.68 C +ATOM 2862 CG1 VAL A 381 -16.310 13.039 0.723 1.00 9.84 C +ATOM 2863 CG2 VAL A 381 -15.001 15.155 1.095 1.00 9.74 C +ATOM 2864 N ALA A 382 -11.795 14.286 1.258 1.00 10.00 N +ATOM 2865 CA ALA A 382 -10.496 14.860 0.938 1.00 10.37 C +ATOM 2866 C ALA A 382 -9.593 15.001 2.166 1.00 10.68 C +ATOM 2867 O ALA A 382 -9.991 15.577 3.179 1.00 10.64 O +ATOM 2868 CB ALA A 382 -10.689 16.216 0.271 1.00 10.38 C +ATOM 2869 N TYR A 383 -8.371 14.477 2.063 1.00 11.11 N +ATOM 2870 CA TYR A 383 -7.327 14.761 3.043 1.00 11.97 C +ATOM 2871 C TYR A 383 -5.998 15.015 2.318 1.00 12.42 C +ATOM 2872 O TYR A 383 -5.585 14.187 1.512 1.00 12.73 O +ATOM 2873 CB TYR A 383 -7.164 13.624 4.058 1.00 12.02 C +ATOM 2874 CG TYR A 383 -6.252 14.017 5.206 1.00 12.18 C +ATOM 2875 CD1 TYR A 383 -6.708 14.852 6.221 1.00 12.41 C +ATOM 2876 CD2 TYR A 383 -4.927 13.589 5.256 1.00 12.50 C +ATOM 2877 CE1 TYR A 383 -5.882 15.236 7.264 1.00 12.80 C +ATOM 2878 CE2 TYR A 383 -4.093 13.966 6.297 1.00 12.72 C +ATOM 2879 CZ TYR A 383 -4.572 14.789 7.297 1.00 13.00 C +ATOM 2880 OH TYR A 383 -3.751 15.177 8.339 1.00 14.02 O +ATOM 2881 N PRO A 384 -5.345 16.155 2.568 1.00 13.71 N +ATOM 2882 CA PRO A 384 -5.854 17.225 3.433 1.00 14.02 C +ATOM 2883 C PRO A 384 -7.162 17.828 2.911 1.00 14.13 C +ATOM 2884 O PRO A 384 -7.496 17.657 1.736 1.00 13.86 O +ATOM 2885 CB PRO A 384 -4.718 18.260 3.432 1.00 14.29 C +ATOM 2886 CG PRO A 384 -3.865 17.925 2.263 1.00 14.31 C +ATOM 2887 CD PRO A 384 -3.994 16.449 2.060 1.00 14.10 C +ATOM 2888 N THR A 385 -7.895 18.511 3.786 1.00 14.80 N +ATOM 2889 CA THR A 385 -9.260 18.947 3.470 1.00 15.32 C +ATOM 2890 C THR A 385 -9.327 19.995 2.362 1.00 16.05 C +ATOM 2891 O THR A 385 -10.378 20.166 1.742 1.00 16.15 O +ATOM 2892 CB THR A 385 -9.992 19.491 4.711 1.00 15.67 C +ATOM 2893 OG1 THR A 385 -9.245 20.572 5.278 1.00 15.96 O +ATOM 2894 CG2 THR A 385 -10.180 18.390 5.738 1.00 15.63 C +ATOM 2895 N ASP A 386 -8.213 20.684 2.121 1.00 16.84 N +ATOM 2896 CA ASP A 386 -8.124 21.704 1.071 1.00 17.68 C +ATOM 2897 C ASP A 386 -7.555 21.183 -0.259 1.00 17.58 C +ATOM 2898 O ASP A 386 -7.390 21.954 -1.203 1.00 16.98 O +ATOM 2899 CB ASP A 386 -7.300 22.905 1.566 1.00 18.69 C +ATOM 2900 CG ASP A 386 -5.866 22.539 1.944 1.00 19.74 C +ATOM 2901 OD1 ASP A 386 -5.548 21.338 2.030 1.00 20.80 O +ATOM 2902 OD2 ASP A 386 -5.046 23.461 2.162 1.00 21.54 O +ATOM 2903 N ALA A 387 -7.255 19.885 -0.334 1.00 17.44 N +ATOM 2904 CA ALA A 387 -6.704 19.295 -1.548 1.00 17.94 C +ATOM 2905 C ALA A 387 -7.814 18.914 -2.514 1.00 18.53 C +ATOM 2906 O ALA A 387 -8.968 18.750 -2.119 1.00 18.47 O +ATOM 2907 CB ALA A 387 -5.859 18.078 -1.209 1.00 17.87 C +ATOM 2908 N ASP A 388 -7.445 18.760 -3.780 1.00 19.77 N +ATOM 2909 CA ASP A 388 -8.382 18.427 -4.844 1.00 20.81 C +ATOM 2910 C ASP A 388 -8.605 16.911 -4.894 1.00 20.98 C +ATOM 2911 O ASP A 388 -7.650 16.170 -5.103 1.00 19.85 O +ATOM 2912 CB ASP A 388 -7.800 18.914 -6.174 1.00 21.67 C +ATOM 2913 CG ASP A 388 -8.798 18.861 -7.318 1.00 22.73 C +ATOM 2914 OD1 ASP A 388 -9.870 18.227 -7.181 1.00 23.75 O +ATOM 2915 OD2 ASP A 388 -8.493 19.459 -8.369 1.00 24.40 O +ATOM 2916 N PRO A 389 -9.861 16.442 -4.719 1.00 21.56 N +ATOM 2917 CA PRO A 389 -10.134 15.000 -4.854 1.00 21.53 C +ATOM 2918 C PRO A 389 -9.790 14.399 -6.228 1.00 21.47 C +ATOM 2919 O PRO A 389 -9.615 13.182 -6.330 1.00 22.07 O +ATOM 2920 CB PRO A 389 -11.642 14.897 -4.587 1.00 22.05 C +ATOM 2921 CG PRO A 389 -11.965 16.094 -3.770 1.00 21.99 C +ATOM 2922 CD PRO A 389 -11.061 17.178 -4.276 1.00 21.98 C +ATOM 2923 N SER A 390 -9.694 15.240 -7.261 1.00 20.45 N +ATOM 2924 CA SER A 390 -9.184 14.821 -8.577 1.00 20.01 C +ATOM 2925 C SER A 390 -7.731 14.363 -8.539 1.00 18.65 C +ATOM 2926 O SER A 390 -7.275 13.669 -9.449 1.00 18.69 O +ATOM 2927 CB SER A 390 -9.289 15.960 -9.595 1.00 20.96 C +ATOM 2928 OG SER A 390 -10.629 16.198 -9.959 1.00 22.09 O +ATOM 2929 N THR A 391 -6.993 14.793 -7.523 1.00 16.62 N +ATOM 2930 CA THR A 391 -5.622 14.356 -7.338 1.00 15.57 C +ATOM 2931 C THR A 391 -5.645 12.966 -6.710 1.00 14.26 C +ATOM 2932 O THR A 391 -6.258 12.779 -5.660 1.00 13.80 O +ATOM 2933 CB THR A 391 -4.856 15.318 -6.419 1.00 15.74 C +ATOM 2934 OG1 THR A 391 -4.940 16.648 -6.946 1.00 16.52 O +ATOM 2935 CG2 THR A 391 -3.396 14.906 -6.300 1.00 15.90 C +ATOM 2936 N PRO A 392 -4.994 11.982 -7.353 1.00 13.36 N +ATOM 2937 CA PRO A 392 -4.949 10.644 -6.770 1.00 12.79 C +ATOM 2938 C PRO A 392 -4.384 10.637 -5.350 1.00 11.87 C +ATOM 2939 O PRO A 392 -3.361 11.274 -5.089 1.00 11.65 O +ATOM 2940 CB PRO A 392 -4.019 9.884 -7.712 1.00 13.12 C +ATOM 2941 CG PRO A 392 -4.187 10.567 -9.027 1.00 13.40 C +ATOM 2942 CD PRO A 392 -4.364 12.017 -8.686 1.00 13.33 C +ATOM 2943 N GLY A 393 -5.060 9.924 -4.452 1.00 11.16 N +ATOM 2944 CA GLY A 393 -4.623 9.784 -3.066 1.00 10.67 C +ATOM 2945 C GLY A 393 -5.300 10.718 -2.082 1.00 10.35 C +ATOM 2946 O GLY A 393 -5.155 10.554 -0.869 1.00 10.14 O +ATOM 2947 N VAL A 394 -6.040 11.698 -2.588 1.00 9.93 N +ATOM 2948 CA VAL A 394 -6.681 12.684 -1.722 1.00 9.69 C +ATOM 2949 C VAL A 394 -7.960 12.149 -1.059 1.00 9.46 C +ATOM 2950 O VAL A 394 -8.145 12.334 0.145 1.00 9.40 O +ATOM 2951 CB VAL A 394 -6.951 13.999 -2.493 1.00 9.62 C +ATOM 2952 CG1 VAL A 394 -7.921 14.901 -1.735 1.00 9.56 C +ATOM 2953 CG2 VAL A 394 -5.634 14.720 -2.745 1.00 9.68 C +ATOM 2954 N ALA A 395 -8.836 11.497 -1.824 1.00 9.42 N +ATOM 2955 CA ALA A 395 -10.094 10.958 -1.283 1.00 9.34 C +ATOM 2956 C ALA A 395 -9.871 9.616 -0.588 1.00 9.16 C +ATOM 2957 O ALA A 395 -9.215 8.732 -1.141 1.00 9.52 O +ATOM 2958 CB ALA A 395 -11.132 10.808 -2.392 1.00 9.39 C +ATOM 2959 N ARG A 396 -10.399 9.468 0.625 1.00 9.00 N +ATOM 2960 CA ARG A 396 -10.257 8.210 1.373 1.00 8.95 C +ATOM 2961 C ARG A 396 -11.574 7.585 1.830 1.00 8.63 C +ATOM 2962 O ARG A 396 -11.597 6.431 2.241 1.00 8.13 O +ATOM 2963 CB ARG A 396 -9.343 8.412 2.579 1.00 9.26 C +ATOM 2964 CG ARG A 396 -7.922 8.832 2.214 1.00 9.52 C +ATOM 2965 CD ARG A 396 -7.715 10.282 2.566 1.00 9.68 C +ATOM 2966 NE ARG A 396 -6.451 10.821 2.069 1.00 9.62 N +ATOM 2967 CZ ARG A 396 -5.246 10.589 2.590 1.00 9.50 C +ATOM 2968 NH1 ARG A 396 -5.087 9.788 3.645 1.00 9.54 N +ATOM 2969 NH2 ARG A 396 -4.181 11.180 2.056 1.00 9.65 N +ATOM 2970 N GLY A 397 -12.661 8.344 1.757 1.00 8.62 N +ATOM 2971 CA GLY A 397 -13.982 7.852 2.128 1.00 8.82 C +ATOM 2972 C GLY A 397 -15.032 8.881 1.774 1.00 9.05 C +ATOM 2973 O GLY A 397 -14.760 9.808 1.016 1.00 8.92 O +ATOM 2974 N THR A 398 -16.227 8.723 2.331 1.00 9.25 N +ATOM 2975 CA THR A 398 -17.366 9.572 1.996 1.00 9.65 C +ATOM 2976 C THR A 398 -17.679 10.620 3.073 1.00 9.93 C +ATOM 2977 O THR A 398 -18.648 11.371 2.943 1.00 9.84 O +ATOM 2978 CB THR A 398 -18.623 8.714 1.769 1.00 9.68 C +ATOM 2979 OG1 THR A 398 -18.978 8.048 2.988 1.00 9.87 O +ATOM 2980 CG2 THR A 398 -18.378 7.684 0.673 1.00 9.80 C +ATOM 2981 N CYX A 399 -16.864 10.692 4.124 1.00 10.33 N +ATOM 2982 CA CYX A 399 -17.151 11.606 5.230 1.00 10.56 C +ATOM 2983 C CYX A 399 -16.808 13.040 4.846 1.00 11.17 C +ATOM 2984 O CYX A 399 -15.843 13.287 4.128 1.00 10.98 O +ATOM 2985 CB CYX A 399 -16.376 11.200 6.484 1.00 10.62 C +ATOM 2986 SG CYX A 399 -16.760 9.528 7.053 1.00 10.58 S +ATOM 2987 N SER A 400 -17.595 13.991 5.333 1.00 11.85 N +ATOM 2988 CA SER A 400 -17.321 15.394 5.047 1.00 12.50 C +ATOM 2989 C SER A 400 -16.013 15.832 5.696 1.00 12.57 C +ATOM 2990 O SER A 400 -15.545 15.219 6.666 1.00 12.43 O +ATOM 2991 CB SER A 400 -18.465 16.281 5.538 1.00 13.04 C +ATOM 2992 OG SER A 400 -18.418 16.443 6.939 1.00 14.25 O +ATOM 2993 N THR A 401 -15.433 16.902 5.161 1.00 12.87 N +ATOM 2994 CA THR A 401 -14.196 17.460 5.700 1.00 13.12 C +ATOM 2995 C THR A 401 -14.363 18.072 7.093 1.00 13.21 C +ATOM 2996 O THR A 401 -13.368 18.329 7.764 1.00 13.27 O +ATOM 2997 CB THR A 401 -13.623 18.550 4.774 1.00 13.47 C +ATOM 2998 OG1 THR A 401 -14.628 19.543 4.530 1.00 13.88 O +ATOM 2999 CG2 THR A 401 -13.158 17.946 3.457 1.00 13.48 C +ATOM 3000 N THR A 402 -15.608 18.321 7.504 1.00 13.38 N +ATOM 3001 CA THR A 402 -15.908 18.858 8.830 1.00 13.58 C +ATOM 3002 C THR A 402 -16.300 17.764 9.832 1.00 13.36 C +ATOM 3003 O THR A 402 -16.711 18.065 10.955 1.00 13.67 O +ATOM 3004 CB THR A 402 -17.051 19.892 8.750 1.00 14.06 C +ATOM 3005 OG1 THR A 402 -18.230 19.260 8.240 1.00 14.63 O +ATOM 3006 CG2 THR A 402 -16.666 21.052 7.842 1.00 14.45 C +ATOM 3007 N SER A 403 -16.158 16.501 9.435 1.00 12.72 N +ATOM 3008 CA SER A 403 -16.581 15.371 10.256 1.00 12.50 C +ATOM 3009 C SER A 403 -15.505 14.947 11.253 1.00 12.30 C +ATOM 3010 O SER A 403 -14.332 15.278 11.102 1.00 12.36 O +ATOM 3011 CB SER A 403 -16.938 14.179 9.359 1.00 12.46 C +ATOM 3012 OG SER A 403 -15.770 13.584 8.819 1.00 12.13 O +ATOM 3013 N GLY A 404 -15.923 14.211 12.275 1.00 12.56 N +ATOM 3014 CA GLY A 404 -14.994 13.576 13.208 1.00 12.51 C +ATOM 3015 C GLY A 404 -14.308 14.447 14.249 1.00 12.77 C +ATOM 3016 O GLY A 404 -13.357 14.000 14.882 1.00 12.33 O +ATOM 3017 N VAL A 405 -14.779 15.675 14.459 1.00 13.07 N +ATOM 3018 CA VAL A 405 -14.220 16.509 15.526 1.00 13.52 C +ATOM 3019 C VAL A 405 -14.583 15.855 16.865 1.00 13.89 C +ATOM 3020 O VAL A 405 -15.759 15.591 17.105 1.00 14.13 O +ATOM 3021 CB VAL A 405 -14.770 17.951 15.478 1.00 13.64 C +ATOM 3022 CG1 VAL A 405 -14.265 18.763 16.664 1.00 13.79 C +ATOM 3023 CG2 VAL A 405 -14.394 18.626 14.164 1.00 13.75 C +ATOM 3024 N PRO A 406 -13.583 15.577 17.730 1.00 14.37 N +ATOM 3025 CA PRO A 406 -13.882 14.860 18.977 1.00 14.86 C +ATOM 3026 C PRO A 406 -15.046 15.425 19.793 1.00 15.58 C +ATOM 3027 O PRO A 406 -15.921 14.672 20.214 1.00 15.65 O +ATOM 3028 CB PRO A 406 -12.575 14.969 19.758 1.00 14.75 C +ATOM 3029 CG PRO A 406 -11.532 14.986 18.701 1.00 14.61 C +ATOM 3030 CD PRO A 406 -12.129 15.732 17.536 1.00 14.45 C +ATOM 3031 N SER A 407 -15.065 16.740 19.993 1.00 16.42 N +ATOM 3032 CA SER A 407 -16.124 17.370 20.785 1.00 17.47 C +ATOM 3033 C SER A 407 -17.506 17.174 20.161 1.00 17.75 C +ATOM 3034 O SER A 407 -18.508 17.106 20.878 1.00 18.50 O +ATOM 3035 CB SER A 407 -15.830 18.860 20.988 1.00 17.83 C +ATOM 3036 OG SER A 407 -15.766 19.546 19.753 1.00 18.46 O +ATOM 3037 N ASP A 408 -17.562 17.082 18.832 1.00 17.75 N +ATOM 3038 CA ASP A 408 -18.813 16.781 18.131 1.00 17.86 C +ATOM 3039 C ASP A 408 -19.196 15.310 18.313 1.00 17.32 C +ATOM 3040 O ASP A 408 -20.268 15.001 18.834 1.00 17.47 O +ATOM 3041 CB ASP A 408 -18.704 17.104 16.632 1.00 18.72 C +ATOM 3042 CG ASP A 408 -18.552 18.598 16.345 1.00 19.41 C +ATOM 3043 OD1 ASP A 408 -18.844 19.435 17.226 1.00 20.44 O +ATOM 3044 OD2 ASP A 408 -18.152 18.940 15.214 1.00 20.03 O +ATOM 3045 N ILE A 409 -18.313 14.403 17.897 1.00 16.74 N +ATOM 3046 CA ILE A 409 -18.664 12.979 17.845 1.00 16.28 C +ATOM 3047 C ILE A 409 -18.751 12.290 19.206 1.00 16.43 C +ATOM 3048 O ILE A 409 -19.477 11.312 19.344 1.00 16.15 O +ATOM 3049 CB ILE A 409 -17.758 12.165 16.886 1.00 16.01 C +ATOM 3050 CG1 ILE A 409 -16.291 12.189 17.328 1.00 15.80 C +ATOM 3051 CG2 ILE A 409 -17.916 12.671 15.455 1.00 16.22 C +ATOM 3052 CD1 ILE A 409 -15.422 11.205 16.574 1.00 15.62 C +ATOM 3053 N GLU A 410 -18.045 12.801 20.213 1.00 16.67 N +ATOM 3054 CA GLU A 410 -18.196 12.270 21.573 1.00 17.22 C +ATOM 3055 C GLU A 410 -19.604 12.499 22.142 1.00 18.24 C +ATOM 3056 O GLU A 410 -20.019 11.800 23.065 1.00 18.54 O +ATOM 3057 CB GLU A 410 -17.122 12.822 22.505 1.00 16.85 C +ATOM 3058 CG GLU A 410 -15.758 12.201 22.244 1.00 16.60 C +ATOM 3059 CD GLU A 410 -14.617 12.939 22.909 1.00 16.52 C +ATOM 3060 OE1 GLU A 410 -14.870 13.709 23.860 1.00 16.71 O +ATOM 3061 OE2 GLU A 410 -13.460 12.737 22.486 1.00 16.02 O +ATOM 3062 N ASER A 411 -20.319 13.479 21.592 0.50 18.73 N +ATOM 3063 CA ASER A 411 -21.728 13.681 21.906 0.50 19.46 C +ATOM 3064 C ASER A 411 -22.609 12.904 20.930 0.50 19.62 C +ATOM 3065 O ASER A 411 -23.368 12.018 21.334 0.50 20.32 O +ATOM 3066 CB ASER A 411 -22.071 15.168 21.849 0.50 19.64 C +ATOM 3067 OG ASER A 411 -23.443 15.376 22.126 0.50 19.97 O +ATOM 3068 N SER A 412 -22.484 13.225 19.644 1.00 19.37 N +ATOM 3069 CA SER A 412 -23.363 12.671 18.604 1.00 19.18 C +ATOM 3070 C SER A 412 -23.225 11.163 18.347 1.00 18.54 C +ATOM 3071 O SER A 412 -24.153 10.542 17.825 1.00 19.14 O +ATOM 3072 CB SER A 412 -23.173 13.432 17.284 1.00 19.33 C +ATOM 3073 OG SER A 412 -21.931 13.125 16.672 1.00 19.57 O +ATOM 3074 N ALA A 413 -22.078 10.584 18.699 1.00 17.32 N +ATOM 3075 CA ALA A 413 -21.830 9.153 18.496 1.00 16.80 C +ATOM 3076 C ALA A 413 -21.422 8.463 19.796 1.00 16.28 C +ATOM 3077 O ALA A 413 -20.651 7.498 19.785 1.00 15.84 O +ATOM 3078 CB ALA A 413 -20.761 8.953 17.432 1.00 16.92 C +ATOM 3079 N ALA A 414 -21.968 8.939 20.913 1.00 15.80 N +ATOM 3080 CA ALA A 414 -21.624 8.406 22.229 1.00 15.67 C +ATOM 3081 C ALA A 414 -21.908 6.910 22.371 1.00 15.50 C +ATOM 3082 O ALA A 414 -21.243 6.238 23.148 1.00 16.01 O +ATOM 3083 CB ALA A 414 -22.349 9.181 23.322 1.00 15.77 C +ATOM 3084 N SER A 415 -22.885 6.392 21.625 1.00 14.84 N +ATOM 3085 CA SER A 415 -23.230 4.965 21.686 1.00 14.51 C +ATOM 3086 C SER A 415 -22.365 4.080 20.785 1.00 13.17 C +ATOM 3087 O SER A 415 -22.584 2.873 20.716 1.00 13.08 O +ATOM 3088 CB SER A 415 -24.697 4.757 21.311 1.00 15.19 C +ATOM 3089 OG SER A 415 -25.539 5.538 22.133 1.00 16.54 O +ATOM 3090 N ALA A 416 -21.388 4.663 20.098 1.00 12.11 N +ATOM 3091 CA ALA A 416 -20.546 3.888 19.195 1.00 11.38 C +ATOM 3092 C ALA A 416 -19.761 2.812 19.948 1.00 10.70 C +ATOM 3093 O ALA A 416 -19.461 2.961 21.136 1.00 10.50 O +ATOM 3094 CB ALA A 416 -19.605 4.803 18.438 1.00 11.38 C +ATOM 3095 N TYR A 417 -19.465 1.723 19.247 1.00 10.01 N +ATOM 3096 CA TYR A 417 -18.771 0.573 19.814 1.00 9.79 C +ATOM 3097 C TYR A 417 -18.168 -0.249 18.677 1.00 9.09 C +ATOM 3098 O TYR A 417 -18.536 -0.075 17.516 1.00 8.68 O +ATOM 3099 CB TYR A 417 -19.754 -0.302 20.598 1.00 10.25 C +ATOM 3100 CG TYR A 417 -20.702 -1.033 19.680 1.00 10.85 C +ATOM 3101 CD1 TYR A 417 -21.811 -0.391 19.145 1.00 11.21 C +ATOM 3102 CD2 TYR A 417 -20.455 -2.350 19.296 1.00 11.22 C +ATOM 3103 CE1 TYR A 417 -22.664 -1.048 18.272 1.00 11.57 C +ATOM 3104 CE2 TYR A 417 -21.299 -3.013 18.420 1.00 11.69 C +ATOM 3105 CZ TYR A 417 -22.404 -2.358 17.918 1.00 11.87 C +ATOM 3106 OH TYR A 417 -23.239 -3.016 17.047 1.00 12.64 O +ATOM 3107 N VAL A 418 -17.255 -1.153 19.018 1.00 8.55 N +ATOM 3108 CA VAL A 418 -16.719 -2.124 18.063 1.00 8.36 C +ATOM 3109 C VAL A 418 -16.675 -3.476 18.771 1.00 8.28 C +ATOM 3110 O VAL A 418 -16.518 -3.533 19.990 1.00 8.28 O +ATOM 3111 CB VAL A 418 -15.312 -1.719 17.548 1.00 8.26 C +ATOM 3112 CG1 VAL A 418 -14.297 -1.672 18.688 1.00 8.17 C +ATOM 3113 CG2 VAL A 418 -14.833 -2.649 16.436 1.00 8.26 C +ATOM 3114 N ILE A 419 -16.854 -4.556 18.018 1.00 8.31 N +ATOM 3115 CA ILE A 419 -16.680 -5.905 18.562 1.00 8.41 C +ATOM 3116 C ILE A 419 -15.719 -6.673 17.676 1.00 8.32 C +ATOM 3117 O ILE A 419 -15.955 -6.805 16.474 1.00 8.39 O +ATOM 3118 CB ILE A 419 -18.007 -6.688 18.662 1.00 8.67 C +ATOM 3119 CG1 ILE A 419 -19.013 -5.918 19.523 1.00 8.85 C +ATOM 3120 CG2 ILE A 419 -17.753 -8.090 19.218 1.00 8.77 C +ATOM 3121 CD1 ILE A 419 -20.392 -6.549 19.582 1.00 8.97 C +ATOM 3122 N TYR A 420 -14.642 -7.164 18.281 1.00 8.18 N +ATOM 3123 CA TYR A 420 -13.696 -8.062 17.625 1.00 8.26 C +ATOM 3124 C TYR A 420 -13.981 -9.457 18.145 1.00 8.40 C +ATOM 3125 O TYR A 420 -14.169 -9.645 19.353 1.00 8.30 O +ATOM 3126 CB TYR A 420 -12.254 -7.695 17.963 1.00 8.23 C +ATOM 3127 CG TYR A 420 -11.894 -6.253 17.719 1.00 8.20 C +ATOM 3128 CD1 TYR A 420 -11.745 -5.769 16.426 1.00 8.34 C +ATOM 3129 CD2 TYR A 420 -11.695 -5.379 18.780 1.00 8.27 C +ATOM 3130 CE1 TYR A 420 -11.417 -4.446 16.194 1.00 8.20 C +ATOM 3131 CE2 TYR A 420 -11.367 -4.055 18.557 1.00 8.22 C +ATOM 3132 CZ TYR A 420 -11.226 -3.599 17.262 1.00 8.25 C +ATOM 3133 OH TYR A 420 -10.898 -2.285 17.036 1.00 8.45 O +ATOM 3134 N SER A 421 -14.016 -10.441 17.258 1.00 8.50 N +ATOM 3135 CA SER A 421 -14.272 -11.802 17.711 1.00 8.89 C +ATOM 3136 C SER A 421 -13.587 -12.852 16.860 1.00 9.15 C +ATOM 3137 O SER A 421 -13.108 -12.578 15.755 1.00 9.08 O +ATOM 3138 CB SER A 421 -15.781 -12.066 17.773 1.00 8.92 C +ATOM 3139 OG SER A 421 -16.388 -11.920 16.504 1.00 9.12 O +ATOM 3140 N ASN A 422 -13.511 -14.055 17.416 1.00 9.58 N +ATOM 3141 CA ASN A 422 -13.056 -15.226 16.681 1.00 10.08 C +ATOM 3142 C ASN A 422 -11.695 -15.030 16.023 1.00 9.64 C +ATOM 3143 O ASN A 422 -11.519 -15.262 14.823 1.00 9.40 O +ATOM 3144 CB ASN A 422 -14.116 -15.639 15.654 1.00 10.88 C +ATOM 3145 CG ASN A 422 -15.445 -15.985 16.302 1.00 11.99 C +ATOM 3146 OD1 ASN A 422 -15.483 -16.642 17.345 1.00 13.28 O +ATOM 3147 ND2 ASN A 422 -16.543 -15.543 15.691 1.00 12.81 N +ATOM 3148 N ILE A 423 -10.734 -14.594 16.830 1.00 9.52 N +ATOM 3149 CA ILE A 423 -9.365 -14.429 16.375 1.00 9.57 C +ATOM 3150 C ILE A 423 -8.766 -15.797 16.087 1.00 9.61 C +ATOM 3151 O ILE A 423 -8.862 -16.713 16.913 1.00 9.45 O +ATOM 3152 CB ILE A 423 -8.514 -13.694 17.429 1.00 9.50 C +ATOM 3153 CG1 ILE A 423 -8.988 -12.244 17.553 1.00 9.54 C +ATOM 3154 CG2 ILE A 423 -7.035 -13.733 17.066 1.00 9.54 C +ATOM 3155 CD1 ILE A 423 -8.561 -11.559 18.828 1.00 9.64 C +ATOM 3156 N LYS A 424 -8.167 -15.936 14.908 1.00 10.04 N +ATOM 3157 CA LYS A 424 -7.531 -17.188 14.499 1.00 10.49 C +ATOM 3158 C LYS A 424 -6.201 -16.889 13.838 1.00 10.30 C +ATOM 3159 O LYS A 424 -6.095 -15.932 13.067 1.00 10.25 O +ATOM 3160 CB LYS A 424 -8.416 -17.952 13.511 1.00 11.28 C +ATOM 3161 CG LYS A 424 -9.806 -18.275 14.034 1.00 11.96 C +ATOM 3162 CD LYS A 424 -10.707 -18.848 12.955 1.00 12.94 C +ATOM 3163 CE LYS A 424 -10.311 -20.257 12.566 1.00 13.71 C +ATOM 3164 NZ LYS A 424 -11.315 -20.874 11.654 1.00 14.53 N +ATOM 3165 N AVAL A 425 -5.200 -17.714 14.137 0.50 10.14 N +ATOM 3166 CA AVAL A 425 -3.871 -17.584 13.554 0.50 10.18 C +ATOM 3167 C AVAL A 425 -3.390 -18.951 13.080 0.50 10.35 C +ATOM 3168 O AVAL A 425 -3.659 -19.964 13.726 0.50 10.49 O +ATOM 3169 CB AVAL A 425 -2.866 -17.018 14.572 0.50 10.19 C +ATOM 3170 CG1AVAL A 425 -1.512 -16.799 13.912 0.50 10.13 C +ATOM 3171 CG2AVAL A 425 -3.392 -15.721 15.169 0.50 10.21 C +ATOM 3172 N GLY A 426 -2.695 -18.983 11.948 1.00 10.31 N +ATOM 3173 CA GLY A 426 -2.180 -20.240 11.414 1.00 10.56 C +ATOM 3174 C GLY A 426 -1.549 -20.083 10.049 1.00 10.72 C +ATOM 3175 O GLY A 426 -1.412 -18.967 9.546 1.00 10.29 O +ATOM 3176 N PRO A 427 -1.154 -21.204 9.431 1.00 10.96 N +ATOM 3177 CA PRO A 427 -0.601 -21.158 8.079 1.00 11.27 C +ATOM 3178 C PRO A 427 -1.561 -20.548 7.061 1.00 11.58 C +ATOM 3179 O PRO A 427 -2.757 -20.406 7.333 1.00 11.27 O +ATOM 3180 CB PRO A 427 -0.341 -22.634 7.747 1.00 11.19 C +ATOM 3181 CG PRO A 427 -0.262 -23.327 9.060 1.00 11.24 C +ATOM 3182 CD PRO A 427 -1.161 -22.570 9.988 1.00 11.09 C +ATOM 3183 N ILE A 428 -1.034 -20.215 5.888 1.00 12.52 N +ATOM 3184 CA ILE A 428 -1.834 -19.618 4.830 1.00 13.59 C +ATOM 3185 C ILE A 428 -3.010 -20.537 4.485 1.00 14.40 C +ATOM 3186 O ILE A 428 -2.828 -21.740 4.288 1.00 14.60 O +ATOM 3187 CB ILE A 428 -0.995 -19.334 3.562 1.00 13.90 C +ATOM 3188 CG1 ILE A 428 0.193 -18.410 3.874 1.00 14.21 C +ATOM 3189 CG2 ILE A 428 -1.866 -18.740 2.463 1.00 14.11 C +ATOM 3190 CD1 ILE A 428 -0.143 -17.208 4.726 1.00 13.97 C +ATOM 3191 N NLN A 429 -4.197 -19.941 4.417 1.00 15.43 N +ATOM 3192 CA NLN A 429 -5.471 -20.620 4.146 1.00 16.21 C +ATOM 3193 C NLN A 429 -5.963 -21.623 5.201 1.00 15.68 C +ATOM 3194 O NLN A 429 -6.834 -22.445 4.916 1.00 16.85 O +ATOM 3195 CB NLN A 429 -5.455 -21.240 2.736 1.00 17.80 C +ATOM 3196 CG NLN A 429 -5.337 -20.187 1.646 1.00 19.67 C +ATOM 3197 OD1 NLN A 429 -5.509 -18.992 1.901 1.00 19.41 O +ATOM 3198 ND2 NLN A 429 -5.046 -20.622 0.427 1.00 22.87 N +ATOM 3199 N SER A 430 -5.453 -21.514 6.424 1.00 14.65 N +ATOM 3200 CA SER A 430 -5.849 -22.400 7.522 1.00 13.97 C +ATOM 3201 C SER A 430 -7.028 -21.877 8.343 1.00 13.73 C +ATOM 3202 O SER A 430 -7.664 -22.640 9.062 1.00 13.40 O +ATOM 3203 CB SER A 430 -4.677 -22.607 8.477 1.00 13.69 C +ATOM 3204 OG SER A 430 -4.329 -21.402 9.140 1.00 13.49 O +ATOM 3205 N THR A 431 -7.291 -20.576 8.263 1.00 13.39 N +ATOM 3206 CA THR A 431 -8.189 -19.921 9.208 1.00 13.33 C +ATOM 3207 C THR A 431 -9.555 -19.589 8.629 1.00 13.84 C +ATOM 3208 O THR A 431 -10.432 -19.122 9.356 1.00 14.13 O +ATOM 3209 CB THR A 431 -7.576 -18.605 9.707 1.00 13.10 C +ATOM 3210 OG1 THR A 431 -7.471 -17.689 8.610 1.00 12.67 O +ATOM 3211 CG2 THR A 431 -6.200 -18.848 10.312 1.00 13.18 C +ATOM 3212 N PHE A 432 -9.736 -19.815 7.333 1.00 14.50 N +ATOM 3213 CA PHE A 432 -10.978 -19.444 6.676 1.00 15.42 C +ATOM 3214 C PHE A 432 -11.284 -20.339 5.489 1.00 16.57 C +ATOM 3215 O PHE A 432 -10.420 -21.048 4.973 1.00 16.27 O +ATOM 3216 CB PHE A 432 -10.918 -17.982 6.217 1.00 15.30 C +ATOM 3217 CG PHE A 432 -10.037 -17.756 5.017 1.00 14.79 C +ATOM 3218 CD1 PHE A 432 -8.657 -17.792 5.139 1.00 14.65 C +ATOM 3219 CD2 PHE A 432 -10.587 -17.504 3.766 1.00 14.90 C +ATOM 3220 CE1 PHE A 432 -7.841 -17.588 4.042 1.00 14.50 C +ATOM 3221 CE2 PHE A 432 -9.774 -17.293 2.663 1.00 14.84 C +ATOM 3222 CZ PHE A 432 -8.397 -17.335 2.803 1.00 14.68 C +ATOM 3223 N SER A 433 -12.541 -20.287 5.074 1.00 18.60 N +ATOM 3224 CA SER A 433 -12.988 -20.931 3.854 1.00 20.03 C +ATOM 3225 C SER A 433 -14.364 -20.389 3.515 1.00 20.98 C +ATOM 3226 O SER A 433 -14.953 -19.632 4.294 1.00 21.25 O +ATOM 3227 CB SER A 433 -13.042 -22.453 4.015 1.00 20.41 C +ATOM 3228 OG SER A 433 -13.953 -22.822 5.031 1.00 20.88 O +ATOM 3229 N GLY A 434 -14.862 -20.771 2.346 1.00 22.28 N +ATOM 3230 CA GLY A 434 -16.181 -20.349 1.888 1.00 23.45 C +ATOM 3231 C GLY A 434 -16.290 -20.495 0.386 1.00 24.45 C +ATOM 3232 O GLY A 434 -15.400 -21.054 -0.258 1.00 25.07 O +ATOM 3233 N THR A 435 -17.382 -19.983 -0.171 1.00 25.86 N +ATOM 3234 CA THR A 435 -17.604 -20.006 -1.612 1.00 27.14 C +ATOM 3235 C THR A 435 -16.784 -18.899 -2.275 1.00 27.15 C +ATOM 3236 O THR A 435 -16.779 -17.762 -1.813 1.00 25.92 O +ATOM 3237 CB THR A 435 -19.099 -19.812 -1.940 1.00 28.17 C +ATOM 3238 OG1 THR A 435 -19.878 -20.764 -1.202 1.00 29.08 O +ATOM 3239 CG2 THR A 435 -19.362 -19.984 -3.439 1.00 28.73 C +TER 3240 THR A 435 +ATOM 3240 C1 4YB B 436 13.052 13.559 27.887 0.50 16.64 C +ATOM 3241 C2 4YB B 436 14.555 13.364 27.986 0.50 17.70 C +ATOM 3242 C3 4YB B 436 15.191 14.294 29.017 0.50 17.97 C +ATOM 3243 C4 4YB B 436 14.634 15.712 28.956 0.50 18.38 C +ATOM 3244 C5 4YB B 436 13.122 15.684 28.852 0.50 17.87 C +ATOM 3245 C6 4YB B 436 12.577 17.084 28.644 0.50 17.99 C +ATOM 3246 C2N 4YB B 436 15.415 11.169 27.425 0.50 18.17 C +ATOM 3247 CME 4YB B 436 15.717 9.777 27.899 0.50 18.22 C +ATOM 3248 N2 4YB B 436 14.880 11.992 28.323 0.50 17.85 N +ATOM 3249 O3 4YB B 436 16.574 14.342 28.768 0.50 18.02 O +ATOM 3250 O4 4YB B 436 14.981 16.434 30.117 0.50 19.18 O +ATOM 3251 O5 4YB B 436 12.792 14.927 27.724 0.50 17.44 O +ATOM 3252 O6 4YB B 436 12.870 17.478 27.323 0.50 18.01 O +ATOM 3253 O2N 4YB B 436 15.653 11.504 26.263 0.50 18.40 O +TER 3254 4YB B 436 +ATOM 3254 C1 0YB B 437 15.950 17.446 29.788 0.50 20.23 C +ATOM 3255 C2 0YB B 437 15.613 18.731 30.539 0.50 20.37 C +ATOM 3256 C3 0YB B 437 16.681 19.799 30.344 0.50 20.77 C +ATOM 3257 C4 0YB B 437 18.063 19.227 30.617 0.50 20.97 C +ATOM 3258 C5 0YB B 437 18.255 17.956 29.800 0.50 21.07 C +ATOM 3259 C6 0YB B 437 19.617 17.329 30.069 0.50 21.38 C +ATOM 3260 C2N 0YB B 437 13.308 19.363 30.943 0.50 20.32 C +ATOM 3261 CME 0YB B 437 12.048 19.953 30.384 0.50 20.36 C +ATOM 3262 N2 0YB B 437 14.341 19.278 30.112 0.50 20.45 N +ATOM 3263 O3 0YB B 437 16.418 20.873 31.218 0.50 20.96 O +ATOM 3264 O4 0YB B 437 19.047 20.181 30.277 0.50 21.11 O +ATOM 3265 O5 0YB B 437 17.248 17.021 30.128 0.50 20.72 O +ATOM 3266 O6 0YB B 437 19.511 15.924 30.005 0.50 21.86 O +ATOM 3267 O2N 0YB B 437 13.355 18.980 32.111 0.50 20.27 O +TER 3268 0YB B 437 +ATOM 3268 C2 4GB C 438 -0.988 11.799 4.885 1.00 22.09 C +ATOM 3269 C3 4GB C 438 -0.624 11.000 6.131 1.00 21.69 C +ATOM 3270 C4 4GB C 438 -1.351 9.658 6.164 1.00 21.49 C +ATOM 3271 C5 4GB C 438 -1.320 8.938 4.816 1.00 21.37 C +ATOM 3272 C6 4GB C 438 -2.179 7.676 4.810 1.00 21.00 C +ATOM 3273 C1 4GB C 438 -0.865 10.926 3.642 1.00 22.20 C +ATOM 3274 O2 4GB C 438 -0.112 12.923 4.781 1.00 22.73 O +ATOM 3275 O3 4GB C 438 -0.945 11.758 7.307 1.00 21.58 O +ATOM 3276 O4 4GB C 438 -0.702 8.820 7.117 1.00 20.90 O +ATOM 3277 O5 4GB C 438 -1.757 9.822 3.784 1.00 22.02 O +ATOM 3278 O6 4GB C 438 -3.516 7.974 5.227 1.00 20.59 O +TER 3279 4GB C 438 +ATOM 3279 O1 ROH C 439 -1.201 11.661 2.466 1.00 22.63 O +TER 3280 ROH C 439 +ATOM 3280 C2 0GB C 440 -1.018 7.252 8.892 1.00 20.34 C +ATOM 3281 C3 0GB C 440 -1.771 7.003 10.191 1.00 20.51 C +ATOM 3282 C4 0GB C 440 -1.789 8.250 11.068 1.00 20.75 C +ATOM 3283 C5 0GB C 440 -2.258 9.474 10.284 1.00 20.94 C +ATOM 3284 C6 0GB C 440 -2.250 10.763 11.105 1.00 21.49 C +ATOM 3285 C1 0GB C 440 -1.509 8.539 8.247 1.00 20.34 C +ATOM 3286 O2 0GB C 440 -1.200 6.149 7.993 1.00 19.11 O +ATOM 3287 O3 0GB C 440 -1.133 5.943 10.905 1.00 20.54 O +ATOM 3288 O4 0GB C 440 -2.653 8.022 12.185 1.00 21.10 O +ATOM 3289 O5 0GB C 440 -1.410 9.642 9.151 1.00 20.74 O +ATOM 3290 O6 0GB C 440 -0.931 11.038 11.590 1.00 21.82 O +TER 3291 0GB C 440 +ATOM 3291 C1 0YB A 441 0.532 16.662 45.456 1.00 17.73 C +ATOM 3292 C2 0YB A 441 -0.756 17.162 46.089 1.00 19.12 C +ATOM 3293 C3 0YB A 441 -0.578 17.533 47.556 1.00 19.46 C +ATOM 3294 C4 0YB A 441 0.205 16.460 48.307 1.00 19.53 C +ATOM 3295 C5 0YB A 441 1.451 16.046 47.530 1.00 19.16 C +ATOM 3296 C6 0YB A 441 2.203 14.908 48.215 1.00 19.48 C +ATOM 3297 C2N 0YB A 441 -2.427 18.356 44.771 1.00 21.41 C +ATOM 3298 CME 0YB A 441 -2.762 19.604 44.010 1.00 21.88 C +ATOM 3299 N2 0YB A 441 -1.220 18.305 45.326 1.00 20.06 N +ATOM 3300 O3 0YB A 441 -1.857 17.681 48.131 1.00 19.67 O +ATOM 3301 O4 0YB A 441 0.605 16.977 49.554 1.00 19.99 O +ATOM 3302 O5 0YB A 441 1.078 15.624 46.235 1.00 18.06 O +ATOM 3303 O6 0YB A 441 1.329 13.816 48.402 1.00 20.39 O +ATOM 3304 O2N 0YB A 441 -3.255 17.454 44.867 1.00 22.86 O +TER 3305 0YB A 441 +ATOM 3305 C1 0YB A 442 -4.914 -19.708 -0.683 1.00 26.98 C +ATOM 3306 C2 0YB A 442 -4.036 -20.286 -1.787 1.00 29.31 C +ATOM 3307 C3 0YB A 442 -3.919 -19.309 -2.952 1.00 29.94 C +ATOM 3308 C4 0YB A 442 -5.288 -18.783 -3.374 1.00 30.11 C +ATOM 3309 C5 0YB A 442 -6.092 -18.304 -2.166 1.00 29.61 C +ATOM 3310 C6 0YB A 442 -7.501 -17.871 -2.558 1.00 29.90 C +ATOM 3311 C2N 0YB A 442 -2.399 -21.801 -0.784 1.00 30.94 C +ATOM 3312 CME 0YB A 442 -1.007 -21.976 -0.250 1.00 31.45 C +ATOM 3313 N2 0YB A 442 -2.720 -20.591 -1.250 1.00 30.06 N +ATOM 3314 O3 0YB A 442 -3.301 -19.949 -4.048 1.00 30.68 O +ATOM 3315 O4 0YB A 442 -5.107 -17.712 -4.274 1.00 30.88 O +ATOM 3316 O5 0YB A 442 -6.175 -19.340 -1.206 1.00 28.02 O +ATOM 3317 O6 0YB A 442 -8.184 -18.945 -3.167 1.00 30.57 O +ATOM 3318 O2N 0YB A 442 -3.186 -22.747 -0.775 1.00 31.70 O +TER 3319 0YB A 442 +ATOM 3319 C1 0MA A 443 -6.554 22.953 20.422 1.00 39.48 C +ATOM 3320 C2 0MA A 443 -7.940 22.646 19.858 1.00 41.34 C +ATOM 3321 C3 0MA A 443 -7.852 21.874 18.545 1.00 41.90 C +ATOM 3322 C4 0MA A 443 -6.826 22.483 17.590 1.00 41.82 C +ATOM 3323 C5 0MA A 443 -5.522 22.846 18.297 1.00 41.85 C +ATOM 3324 C6 0MA A 443 -4.600 23.629 17.365 1.00 42.37 C +ATOM 3325 O2 0MA A 443 -8.654 23.851 19.670 1.00 43.49 O +ATOM 3326 O3 0MA A 443 -9.125 21.860 17.935 1.00 42.13 O +ATOM 3327 O4 0MA A 443 -6.546 21.567 16.552 1.00 42.03 O +ATOM 3328 O5 0MA A 443 -5.795 23.630 19.439 1.00 40.66 O +ATOM 3329 O6 0MA A 443 -3.414 23.983 18.042 1.00 42.95 O +TER 3330 0MA A 443 +ATOM 3330 C1 GOL A 444 -9.641 7.653 -5.382 1.00 19.62 C +ATOM 3331 O1 GOL A 444 -10.910 7.589 -4.706 1.00 19.93 O +ATOM 3332 C2 GOL A 444 -8.730 8.716 -4.773 1.00 19.52 C +ATOM 3333 O2 GOL A 444 -7.359 8.295 -4.842 1.00 19.16 O +ATOM 3334 C3 GOL A 444 -8.874 10.040 -5.520 1.00 19.49 C +ATOM 3335 O3 GOL A 444 -8.435 11.135 -4.700 1.00 18.80 O +ATOM 3336 C1 GOL A 445 -5.307 3.809 19.932 1.00 32.29 C +ATOM 3337 O1 GOL A 445 -4.970 2.737 19.047 1.00 31.73 O +ATOM 3338 C2 GOL A 445 -4.502 5.046 19.557 1.00 32.75 C +ATOM 3339 O2 GOL A 445 -3.101 4.744 19.598 1.00 32.94 O +ATOM 3340 C3 GOL A 445 -4.825 6.174 20.528 1.00 33.32 C +ATOM 3341 O3 GOL A 445 -3.933 7.269 20.303 1.00 34.37 O +ATOM 3342 C1 GOL A 446 1.436 -5.418 -6.869 1.00 30.82 C +ATOM 3343 O1 GOL A 446 2.747 -5.339 -7.441 1.00 31.23 O +ATOM 3344 C2 GOL A 446 0.738 -6.726 -7.248 1.00 30.53 C +ATOM 3345 O2 GOL A 446 1.671 -7.623 -7.863 1.00 31.41 O +ATOM 3346 C3 GOL A 446 0.128 -7.393 -6.017 1.00 30.33 C +ATOM 3347 O3 GOL A 446 -1.235 -7.783 -6.251 1.00 29.04 O +ATOM 3348 C1 PEG A 447 -21.449 7.124 9.005 1.00 27.68 C +ATOM 3349 O1 PEG A 447 -21.169 8.393 9.598 1.00 26.47 O +ATOM 3350 C2 PEG A 447 -22.776 6.574 9.501 1.00 28.68 C +ATOM 3351 O2 PEG A 447 -22.725 5.148 9.406 1.00 29.98 O +ATOM 3352 C3 PEG A 447 -23.984 4.538 9.106 1.00 30.43 C +ATOM 3353 C4 PEG A 447 -24.039 4.136 7.634 1.00 30.71 C +ATOM 3354 O4 PEG A 447 -23.847 5.282 6.797 1.00 31.40 O +ATOM 3355 C1 PEG A 448 -5.831 8.763 26.464 1.00 34.26 C +ATOM 3356 O1 PEG A 448 -4.437 8.474 26.270 1.00 33.91 O +ATOM 3357 C2 PEG A 448 -6.104 9.131 27.921 1.00 34.39 C +ATOM 3358 O2 PEG A 448 -7.323 8.528 28.362 1.00 34.51 O +ATOM 3359 C3 PEG A 448 -8.471 9.364 28.187 1.00 33.92 C +ATOM 3360 C4 PEG A 448 -9.738 8.566 28.483 1.00 33.68 C +ATOM 3361 O4 PEG A 448 -10.890 9.421 28.484 1.00 33.21 O +ATOM 3362 MG MG A 449 11.994 12.179 30.064 0.50 8.16 MG +ATOM 3363 MG MG A 450 -24.564 1.214 8.861 0.50 9.59 MG +TER 3364 MG A 450 +END diff --git a/test/Test_PrepareForLeap/4zzw.pdb b/test/Test_PrepareForLeap/4zzw.pdb new file mode 100644 index 0000000000..15720e88c2 --- /dev/null +++ b/test/Test_PrepareForLeap/4zzw.pdb @@ -0,0 +1,4651 @@ +HEADER HYDROLASE 14-APR-15 4ZZW +TITLE GEOTRICHUM CANDIDUM CEL7A STRUCTURE COMPLEX WITH CELLOBIOSE AT 1.5A +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: CELLOBIOHYDROLASE I; +COMPND 3 CHAIN: A; +COMPND 4 FRAGMENT: CATALYTIC DOMAIN, RESIDUES 18-455; +COMPND 5 SYNONYM: CELLOBIOHYDROLASE CEL7A; +COMPND 6 EC: 3.2.1.176 +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: GALACTOMYCES GEOTRICHUM; +SOURCE 3 ORGANISM_TAXID: 1173061; +SOURCE 4 STRAIN: 3C +KEYWDS CELLOBIOHYDROLASE, CELLOBIOSE, HYDROLASE +EXPDTA X-RAY DIFFRACTION +AUTHOR A.S.BORISOVA,J.STAHLBERG +REVDAT 5 29-JUL-20 4ZZW 1 COMPND REMARK HET HETNAM +REVDAT 5 2 1 FORMUL LINK SITE ATOM +REVDAT 4 11-MAR-20 4ZZW 1 SEQRES LINK +REVDAT 3 17-JAN-18 4ZZW 1 REMARK +REVDAT 2 27-JAN-16 4ZZW 1 JRNL +REVDAT 1 23-SEP-15 4ZZW 0 +JRNL AUTH A.S.BORISOVA,E.V.ENEYSKAYA,K.S.BOBROV,S.JANA,A.LOGACHEV, +JRNL AUTH 2 D.E.POLEV,A.L.LAPIDUS,F.M.IBATULLIN,U.SALEEM,M.SANDGREN, +JRNL AUTH 3 C.M.PAYNE,A.A.KULMINSKAYA,J.STAHLBERG +JRNL TITL SEQUENCING, BIOCHEMICAL CHARACTERIZATION, CRYSTAL STRUCTURE +JRNL TITL 2 AND MOLECULAR DYNAMICS OF CELLOBIOHYDROLASE CEL7A FROM +JRNL TITL 3 GEOTRICHUM CANDIDUM 3C. +JRNL REF FEBS J. V. 282 4515 2015 +JRNL REFN ISSN 1742-464X +JRNL PMID 26367132 +JRNL DOI 10.1111/FEBS.13509 +REMARK 2 +REMARK 2 RESOLUTION. 1.50 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : REFMAC 5.8.0073 +REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER, +REMARK 3 : NICHOLLS,WINN,LONG,VAGIN +REMARK 3 +REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 51.83 +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 COMPLETENESS FOR RANGE (%) : 95.1 +REMARK 3 NUMBER OF REFLECTIONS : 51378 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM +REMARK 3 R VALUE (WORKING + TEST SET) : 0.163 +REMARK 3 R VALUE (WORKING SET) : 0.161 +REMARK 3 FREE R VALUE : 0.185 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 +REMARK 3 FREE R VALUE TEST SET COUNT : 2710 +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : 20 +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.50 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.54 +REMARK 3 REFLECTION IN BIN (WORKING SET) : 3593 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 88.76 +REMARK 3 BIN R VALUE (WORKING SET) : 0.2380 +REMARK 3 BIN FREE R VALUE SET COUNT : 183 +REMARK 3 BIN FREE R VALUE : 0.2720 +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 3239 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 124 +REMARK 3 SOLVENT ATOMS : 376 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 12.15 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : 0.11000 +REMARK 3 B22 (A**2) : 1.11000 +REMARK 3 B33 (A**2) : -0.82000 +REMARK 3 B12 (A**2) : 0.00000 +REMARK 3 B13 (A**2) : -0.26000 +REMARK 3 B23 (A**2) : 0.00000 +REMARK 3 +REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. +REMARK 3 ESU BASED ON R VALUE (A): 0.084 +REMARK 3 ESU BASED ON FREE R VALUE (A): 0.080 +REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.051 +REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.374 +REMARK 3 +REMARK 3 CORRELATION COEFFICIENTS. +REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.964 +REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.955 +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT +REMARK 3 BOND LENGTHS REFINED ATOMS (A): 3718 ; 0.005 ; 0.020 +REMARK 3 BOND LENGTHS OTHERS (A): 3183 ; 0.001 ; 0.020 +REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 5126 ; 1.108 ; 1.961 +REMARK 3 BOND ANGLES OTHERS (DEGREES): 7376 ; 0.717 ; 3.000 +REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 496 ; 6.080 ; 5.000 +REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 158 ;33.093 ;25.949 +REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 520 ;10.561 ;15.000 +REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 8 ;21.412 ;15.000 +REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 580 ; 0.067 ; 0.200 +REMARK 3 GENERAL PLANES REFINED ATOMS (A): 4463 ; 0.004 ; 0.020 +REMARK 3 GENERAL PLANES OTHERS (A): 844 ; 0.001 ; 0.020 +REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 1897 ; 0.482 ; 1.124 +REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 1896 ; 0.481 ; 1.124 +REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 2422 ; 0.872 ; 1.685 +REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 1821 ; 0.536 ; 1.239 +REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS STATISTICS +REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELLING. +REMARK 3 METHOD USED : MASK +REMARK 3 PARAMETERS FOR MASK CALCULATION +REMARK 3 VDW PROBE RADIUS : 1.20 +REMARK 3 ION PROBE RADIUS : 0.80 +REMARK 3 SHRINKAGE RADIUS : 0.80 +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING +REMARK 3 POSITIONS. +REMARK 4 +REMARK 4 4ZZW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 14-APR-15. +REMARK 100 THE DEPOSITION ID IS D_1290062841. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 22-NOV-13 +REMARK 200 TEMPERATURE (KELVIN) : 100 +REMARK 200 PH : 5.9 +REMARK 200 NUMBER OF CRYSTALS USED : 2 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : MAX II +REMARK 200 BEAMLINE : I911-3 +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.0001 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : MIRRORS +REMARK 200 +REMARK 200 DETECTOR TYPE : CCD +REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 225 MM CCD +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM +REMARK 200 DATA SCALING SOFTWARE : SCALA +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 55157 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.500 +REMARK 200 RESOLUTION RANGE LOW (A) : 51.830 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 7.100 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 97.2 +REMARK 200 DATA REDUNDANCY : 2.600 +REMARK 200 R MERGE (I) : 0.06000 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 7.1000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.53 +REMARK 200 COMPLETENESS FOR SHELL (%) : 95.7 +REMARK 200 DATA REDUNDANCY IN SHELL : 2.60 +REMARK 200 R MERGE FOR SHELL (I) : 0.36000 +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : 1.800 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: CCP4 +REMARK 200 STARTING MODEL: PDB ENTRY 1GPI +REMARK 200 +REMARK 200 REMARK: NONE +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 32.02 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.81 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M MAGNESIUM CHLORIDE HEXAHYDRATE, +REMARK 280 20% PEG 3350, PH 5.9 +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 40.91000 +REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 ALA A 199 +REMARK 465 ASN A 200 +REMARK 465 SER A 201 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 TYR A 247 70.54 -108.77 +REMARK 500 TYR A 247 61.08 -102.24 +REMARK 500 SER A 414 -60.10 -90.96 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY +REMARK 500 +REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY +REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER +REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; +REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 500 I=INSERTION CODE). +REMARK 500 +REMARK 500 M RES CSSEQI ANGLE +REMARK 500 TYR A 247 -10.39 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 610 +REMARK 610 MISSING HETEROATOM +REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; +REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 610 I=INSERTION CODE): +REMARK 610 M RES C SSEQI +REMARK 610 NAG B 1 +REMARK 620 +REMARK 620 METAL COORDINATION +REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 MG A1439 MG +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 ASP A 64 OD2 +REMARK 620 2 HOH A2089 O 80.3 +REMARK 620 3 HOH A2090 O 89.2 92.0 +REMARK 620 4 HOH A2091 O 85.5 162.3 77.2 +REMARK 620 N 1 2 3 +REMARK 620 +REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL +REMARK 620 MG A1440 MG +REMARK 620 N RES CSSEQI ATOM +REMARK 620 1 HOH A2163 O +REMARK 620 2 HOH A2270 O 100.1 +REMARK 620 3 HOH A2272 O 103.1 153.8 +REMARK 620 N 1 2 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 4ZZT RELATED DB: PDB +REMARK 900 GEOTRICHUM CANDIDUM CEL7A STRUCTURE COMPLEX WITH THIO- LINKED +REMARK 900 CELLOTRIOSE AT 1.56A +REMARK 900 RELATED ID: 4ZZU RELATED DB: PDB +REMARK 900 GEOTRICHUM CANDIDUM CEL7A STRUCTURE COMPLEX WITH THIO- LINKED +REMARK 900 CELLOTETRAOSE AT 1.4A +REMARK 900 RELATED ID: 4ZZV RELATED DB: PDB +REMARK 900 GEOTRICHUM CANDIDUM CEL7A APO STRUCTURE AT 1.4A +DBREF1 4ZZW A 1 438 UNP A0A088T0J9_GEOCN +DBREF2 4ZZW A A0A088T0J9 18 455 +SEQRES 1 A 438 PCA GLN ILE GLY THR LEU THR THR GLU THR HIS PRO PRO +SEQRES 2 A 438 LEU THR TRP GLN THR CYS THR SER GLY GLY SER CYS THR +SEQRES 3 A 438 THR ASN ASN GLY LYS VAL VAL LEU ASP ALA ASN TRP ARG +SEQRES 4 A 438 TRP LEU HIS SER THR SER GLY SER THR ASN CYS TYR THR +SEQRES 5 A 438 GLY ASN THR TRP ASN THR THR LEU CYS PRO ASP ASP THR +SEQRES 6 A 438 THR CYS ALA GLN ASN CYS ALA LEU ASP GLY ALA ASP TYR +SEQRES 7 A 438 GLU GLY THR TYR GLY ILE THR ALA SER GLY ASN SER LEU +SEQRES 8 A 438 ARG LEU ASN PHE VAL THR ASN GLY SER GLN LYS ASN VAL +SEQRES 9 A 438 GLY SER ARG THR TYR LEU MET LYS ASP ASP THR HIS TYR +SEQRES 10 A 438 GLN THR PHE ASN LEU LEU ASN GLN GLU PHE THR PHE ASP +SEQRES 11 A 438 VAL ASP VAL SER GLY LEU PRO CYS GLY LEU ASN GLY ALA +SEQRES 12 A 438 LEU TYR MET VAL PRO MET ALA ALA ASP GLY GLY VAL SER +SEQRES 13 A 438 ASN GLU PRO ASN ASN LYS ALA GLY ALA GLN TYR GLY VAL +SEQRES 14 A 438 GLY TYR CYS ASP SER GLN CYS PRO ARG ASP LEU LYS PHE +SEQRES 15 A 438 ILE ALA GLY SER ALA ASN VAL GLN GLY TRP GLU PRO ALA +SEQRES 16 A 438 SER ASN SER ALA ASN SER GLY LEU GLY GLY ASN GLY SER +SEQRES 17 A 438 CYS CYS ALA GLU LEU ASP ILE TRP GLU ALA ASN SER ILE +SEQRES 18 A 438 SER ALA ALA LEU THR PRO HIS SER ALA ASP THR VAL THR +SEQRES 19 A 438 GLN THR VAL CYS ASN GLY ASP ASP CYS GLY GLY THR TYR +SEQRES 20 A 438 SER ASN ASP ARG TYR SER GLY THR THR ASP PRO ASP GLY +SEQRES 21 A 438 CYS ASP PHE ASN SER TYR ARG GLN GLY ASP THR SER PHE +SEQRES 22 A 438 TYR GLY PRO GLY LYS THR VAL ASP THR ASN SER LYS PHE +SEQRES 23 A 438 THR VAL VAL THR GLN PHE LEU THR ASP SER SER GLY ASN +SEQRES 24 A 438 LEU ASN GLU ILE LYS ARG PHE TYR VAL GLN ASN GLY VAL +SEQRES 25 A 438 VAL ILE PRO ASN SER GLN SER THR ILE ALA GLY ILE SER +SEQRES 26 A 438 GLY ASN SER ILE THR GLN ASP TYR CYS THR ALA GLN LYS +SEQRES 27 A 438 GLN VAL PHE GLY ASP THR ASN THR TRP GLU ASP HIS GLY +SEQRES 28 A 438 GLY PHE GLN SER MET THR ASN ALA PHE LYS ALA GLY MET +SEQRES 29 A 438 VAL LEU VAL MET SER LEU TRP ASP ASP TYR TYR ALA ASP +SEQRES 30 A 438 MET LEU TRP LEU ASP SER VAL ALA TYR PRO THR ASP ALA +SEQRES 31 A 438 ASP PRO SER THR PRO GLY VAL ALA ARG GLY THR CYS SER +SEQRES 32 A 438 THR THR SER GLY VAL PRO SER ASP ILE GLU SER SER ALA +SEQRES 33 A 438 ALA SER ALA TYR VAL ILE TYR SER ASN ILE LYS VAL GLY +SEQRES 34 A 438 PRO ILE ASN SER THR PHE SER GLY THR +MODRES 4ZZW ASN A 57 ASN GLYCOSYLATION SITE +MODRES 4ZZW SER A 196 SER GLYCOSYLATION SITE +MODRES 4ZZW ASN A 432 ASN GLYCOSYLATION SITE +MODRES 4ZZW PCA A 1 GLU PYROGLUTAMIC ACID +HET PCA A 1 8 +HET NAG B 1 14 +HET NAG B 2 14 +HET BGC C 1 12 +HET BGC C 2 11 +HET NAG A 704 14 +HET NAG A 705 14 +HET MAN A 706 11 +HET GOL A 901 6 +HET GOL A 902 6 +HET GOL A 903 6 +HET PEG A 911 7 +HET PEG A 912 7 +HET MG A1439 1 +HET MG A1440 1 +HETNAM PCA PYROGLUTAMIC ACID +HETNAM NAG 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE +HETNAM BGC BETA-D-GLUCOPYRANOSE +HETNAM MAN ALPHA-D-MANNOPYRANOSE +HETNAM GOL GLYCEROL +HETNAM PEG DI(HYDROXYETHYL)ETHER +HETNAM MG MAGNESIUM ION +HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL +FORMUL 1 PCA C5 H7 N O3 +FORMUL 2 NAG 4(C8 H15 N O6) +FORMUL 3 BGC 2(C6 H12 O6) +FORMUL 6 MAN C6 H12 O6 +FORMUL 7 GOL 3(C3 H8 O3) +FORMUL 10 PEG 2(C4 H10 O3) +FORMUL 12 MG 2(MG 2+) +FORMUL 14 HOH *376(H2 O) +HELIX 1 1 ALA A 36 ARG A 39 5 4 +HELIX 2 2 ASP A 63 ASN A 70 1 8 +HELIX 3 3 ASP A 77 GLY A 83 1 7 +HELIX 4 4 GLY A 154 GLU A 158 5 5 +HELIX 5 5 ALA A 163 GLY A 168 5 6 +HELIX 6 6 ASP A 241 GLY A 244 5 4 +HELIX 7 7 GLN A 331 GLY A 342 1 12 +HELIX 8 8 ASN A 345 HIS A 350 1 6 +HELIX 9 9 GLY A 351 GLY A 363 1 13 +HELIX 10 10 MET A 378 SER A 383 1 6 +HELIX 11 11 VAL A 408 ALA A 416 1 9 +SHEET 1 AA 3 GLN A 2 ILE A 3 0 +SHEET 2 AA 3 CYS A 71 LEU A 73 1 O CYS A 71 N GLN A 2 +SHEET 3 AA 3 LEU A 41 SER A 43 -1 O HIS A 42 N ALA A 72 +SHEET 1 AB 7 ILE A 84 SER A 87 0 +SHEET 2 AB 7 SER A 90 ASN A 94 -1 O SER A 90 N SER A 87 +SHEET 3 AB 7 TYR A 420 PRO A 430 -1 O VAL A 421 N LEU A 93 +SHEET 4 AB 7 GLN A 125 ASP A 132 -1 O GLU A 126 N GLY A 429 +SHEET 5 AB 7 PHE A 286 THR A 294 -1 O PHE A 286 N VAL A 131 +SHEET 6 AB 7 LEU A 300 GLN A 309 -1 N ASN A 301 O LEU A 293 +SHEET 7 AB 7 VAL A 312 PRO A 315 -1 O VAL A 312 N GLN A 309 +SHEET 1 AC 7 ILE A 84 SER A 87 0 +SHEET 2 AC 7 SER A 90 ASN A 94 -1 O SER A 90 N SER A 87 +SHEET 3 AC 7 TYR A 420 PRO A 430 -1 O VAL A 421 N LEU A 93 +SHEET 4 AC 7 PRO A 13 CYS A 19 1 O GLN A 17 N VAL A 428 +SHEET 5 AC 7 CYS A 25 LEU A 34 -1 O THR A 26 N THR A 18 +SHEET 6 AC 7 SER A 106 ASP A 113 -1 O TYR A 109 N VAL A 33 +SHEET 7 AC 7 HIS A 116 TYR A 117 -1 O HIS A 116 N LYS A 112 +SHEET 1 AD 7 ILE A 84 SER A 87 0 +SHEET 2 AD 7 SER A 90 ASN A 94 -1 O SER A 90 N SER A 87 +SHEET 3 AD 7 TYR A 420 PRO A 430 -1 O VAL A 421 N LEU A 93 +SHEET 4 AD 7 GLN A 125 ASP A 132 -1 O GLU A 126 N GLY A 429 +SHEET 5 AD 7 PHE A 286 THR A 294 -1 O PHE A 286 N VAL A 131 +SHEET 6 AD 7 LEU A 300 GLN A 309 -1 N ASN A 301 O LEU A 293 +SHEET 7 AD 7 ILE A 329 THR A 330 -1 O ILE A 329 N ILE A 303 +SHEET 1 AE 2 HIS A 116 TYR A 117 0 +SHEET 2 AE 2 SER A 106 ASP A 113 -1 N LYS A 112 O HIS A 116 +SHEET 1 AF10 ILE A 84 SER A 87 0 +SHEET 2 AF10 SER A 90 ASN A 94 -1 O SER A 90 N SER A 87 +SHEET 3 AF10 TYR A 420 PRO A 430 -1 O VAL A 421 N LEU A 93 +SHEET 4 AF10 PRO A 13 CYS A 19 1 O GLN A 17 N VAL A 428 +SHEET 5 AF10 CYS A 25 LEU A 34 -1 O THR A 26 N THR A 18 +SHEET 6 AF10 SER A 106 ASP A 113 -1 O TYR A 109 N VAL A 33 +SHEET 7 AF10 MET A 364 ASP A 372 -1 O LEU A 366 N LEU A 110 +SHEET 8 AF10 LEU A 140 VAL A 147 -1 O ASN A 141 N TRP A 371 +SHEET 9 AF10 GLU A 212 ALA A 218 -1 O LEU A 213 N MET A 146 +SHEET 10 AF10 ALA A 223 HIS A 228 -1 O ALA A 224 N GLU A 217 +SHEET 1 AG 8 ILE A 84 SER A 87 0 +SHEET 2 AG 8 SER A 90 ASN A 94 -1 O SER A 90 N SER A 87 +SHEET 3 AG 8 TYR A 420 PRO A 430 -1 O VAL A 421 N LEU A 93 +SHEET 4 AG 8 PRO A 13 CYS A 19 1 O GLN A 17 N VAL A 428 +SHEET 5 AG 8 CYS A 25 LEU A 34 -1 O THR A 26 N THR A 18 +SHEET 6 AG 8 SER A 106 ASP A 113 -1 O TYR A 109 N VAL A 33 +SHEET 7 AG 8 MET A 364 ASP A 372 -1 O LEU A 366 N LEU A 110 +SHEET 8 AG 8 THR A 119 PHE A 120 -1 O PHE A 120 N MET A 364 +SHEET 1 AH 2 VAL A 312 PRO A 315 0 +SHEET 2 AH 2 LEU A 300 GLN A 309 -1 O TYR A 307 N ILE A 314 +SHEET 1 AI 2 TYR A 51 THR A 52 0 +SHEET 2 AI 2 THR A 55 TRP A 56 -1 O THR A 55 N THR A 52 +SHEET 1 AJ 2 VAL A 96 ASN A 98 0 +SHEET 2 AJ 2 LYS A 102 VAL A 104 -1 O ASN A 103 N THR A 97 +SHEET 1 AK 2 PHE A 182 ILE A 183 0 +SHEET 2 AK 2 SER A 186 ALA A 187 -1 O SER A 186 N ILE A 183 +SHEET 1 AL 2 ASN A 206 CYS A 209 0 +SHEET 2 AL 2 THR A 236 ASN A 239 -1 O THR A 236 N CYS A 209 +SHEET 1 AM 2 TYR A 274 GLY A 275 0 +SHEET 2 AM 2 VAL A 280 ASP A 281 1 O VAL A 280 N GLY A 275 +SSBOND 1 CYS A 19 CYS A 25 1555 1555 2.05 +SSBOND 2 CYS A 50 CYS A 71 1555 1555 2.02 +SSBOND 3 CYS A 61 CYS A 67 1555 1555 2.04 +SSBOND 4 CYS A 138 CYS A 402 1555 1555 2.03 +SSBOND 5 CYS A 172 CYS A 210 1555 1555 2.06 +SSBOND 6 CYS A 176 CYS A 209 1555 1555 2.06 +SSBOND 7 CYS A 238 CYS A 243 1555 1555 2.03 +SSBOND 8 CYS A 261 CYS A 334 1555 1555 2.03 +LINK C PCA A 1 N GLN A 2 1555 1555 1.33 +LINK ND2 ASN A 57 C1 NAG A 704 1555 1555 1.45 +LINK OG SER A 196 C1 MAN A 706 1555 1555 1.44 +LINK ND2 ASN A 432 C1 NAG A 705 1555 1555 1.44 +LINK O4 NAG B 1 C1 NAG B 2 1555 1555 1.44 +LINK O4 BGC C 1 C1 BGC C 2 1555 1555 1.42 +LINK OD2 ASP A 64 MG MG A1439 1555 1555 1.90 +LINK MG MG A1439 O HOH A2089 1555 1555 2.41 +LINK MG MG A1439 O HOH A2090 1555 1555 2.55 +LINK MG MG A1439 O HOH A2091 1555 1555 2.48 +LINK MG MG A1440 O HOH A2163 1555 1555 1.92 +LINK MG MG A1440 O HOH A2270 1555 1555 2.06 +LINK MG MG A1440 O HOH A2272 1555 1555 1.98 +CISPEP 1 TYR A 386 PRO A 387 0 -3.87 +CRYST1 42.640 81.820 55.030 90.00 109.63 90.00 P 1 21 1 2 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.023452 0.000000 0.008365 0.00000 +SCALE2 0.000000 0.012222 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.019293 0.00000 +HETATM 1 N PCA A 1 6.798 2.766 36.524 1.00 8.18 N +HETATM 2 CA PCA A 1 5.632 2.866 37.385 1.00 8.34 C +HETATM 3 CB PCA A 1 4.454 2.891 36.415 1.00 8.28 C +HETATM 4 CG PCA A 1 5.000 2.434 35.067 1.00 8.30 C +HETATM 5 CD PCA A 1 6.489 2.450 35.268 1.00 8.36 C +HETATM 6 OE PCA A 1 7.280 2.212 34.375 1.00 8.52 O +HETATM 7 C PCA A 1 5.492 1.724 38.348 1.00 8.46 C +HETATM 8 O PCA A 1 5.877 0.587 38.044 1.00 8.28 O +ATOM 9 N GLN A 2 4.930 2.023 39.512 1.00 8.81 N +ATOM 10 CA GLN A 2 4.736 1.037 40.565 1.00 9.23 C +ATOM 11 C GLN A 2 3.396 0.328 40.418 1.00 9.17 C +ATOM 12 O GLN A 2 2.553 0.727 39.615 1.00 8.98 O +ATOM 13 CB GLN A 2 4.832 1.711 41.938 1.00 9.68 C +ATOM 14 CG GLN A 2 6.119 2.503 42.126 1.00 10.27 C +ATOM 15 CD GLN A 2 7.343 1.667 41.838 1.00 10.92 C +ATOM 16 OE1 GLN A 2 7.546 0.628 42.467 1.00 12.23 O +ATOM 17 NE2 GLN A 2 8.167 2.113 40.890 1.00 11.19 N +ATOM 18 N ILE A 3 3.226 -0.737 41.195 1.00 9.25 N +ATOM 19 CA ILE A 3 1.984 -1.501 41.233 1.00 9.53 C +ATOM 20 C ILE A 3 1.105 -0.912 42.319 1.00 9.93 C +ATOM 21 O ILE A 3 1.481 -0.905 43.487 1.00 9.95 O +ATOM 22 CB ILE A 3 2.253 -2.997 41.517 1.00 9.39 C +ATOM 23 CG1 ILE A 3 2.977 -3.634 40.324 1.00 9.41 C +ATOM 24 CG2 ILE A 3 0.958 -3.751 41.805 1.00 9.35 C +ATOM 25 CD1 ILE A 3 3.534 -5.020 40.597 1.00 9.46 C +ATOM 26 N GLY A 4 -0.059 -0.402 41.928 1.00 10.43 N +ATOM 27 CA GLY A 4 -1.038 0.096 42.887 1.00 11.06 C +ATOM 28 C GLY A 4 -1.757 -1.069 43.532 1.00 11.76 C +ATOM 29 O GLY A 4 -1.959 -2.101 42.897 1.00 11.91 O +ATOM 30 N THR A 5 -2.133 -0.919 44.798 1.00 12.16 N +ATOM 31 CA THR A 5 -2.761 -2.017 45.529 1.00 12.98 C +ATOM 32 C THR A 5 -4.152 -1.656 46.054 1.00 12.60 C +ATOM 33 O THR A 5 -4.742 -2.420 46.821 1.00 12.93 O +ATOM 34 CB THR A 5 -1.857 -2.473 46.686 1.00 13.56 C +ATOM 35 OG1 THR A 5 -1.605 -1.365 47.552 1.00 14.84 O +ATOM 36 CG2 THR A 5 -0.524 -2.999 46.143 1.00 14.05 C +ATOM 37 N LEU A 6 -4.692 -0.520 45.619 1.00 12.18 N +ATOM 38 CA LEU A 6 -6.012 -0.081 46.085 1.00 11.92 C +ATOM 39 C LEU A 6 -7.170 -0.773 45.368 1.00 11.53 C +ATOM 40 O LEU A 6 -8.262 -0.890 45.934 1.00 11.18 O +ATOM 41 CB LEU A 6 -6.153 1.438 45.960 1.00 12.03 C +ATOM 42 CG LEU A 6 -5.058 2.259 46.645 1.00 12.22 C +ATOM 43 CD1 LEU A 6 -5.330 3.745 46.460 1.00 12.27 C +ATOM 44 CD2 LEU A 6 -4.964 1.901 48.119 1.00 12.49 C +ATOM 45 N THR A 7 -6.932 -1.230 44.135 1.00 11.34 N +ATOM 46 CA THR A 7 -7.954 -1.886 43.314 1.00 11.24 C +ATOM 47 C THR A 7 -7.337 -3.097 42.623 1.00 10.85 C +ATOM 48 O THR A 7 -6.313 -2.965 41.955 1.00 11.11 O +ATOM 49 CB THR A 7 -8.499 -0.941 42.218 1.00 11.66 C +ATOM 50 OG1 THR A 7 -9.066 0.234 42.819 1.00 11.85 O +ATOM 51 CG2 THR A 7 -9.562 -1.650 41.353 1.00 11.98 C +ATOM 52 N ATHR A 8 -7.970 -4.259 42.775 0.50 10.65 N +ATOM 53 N BTHR A 8 -7.944 -4.270 42.777 0.50 10.43 N +ATOM 54 CA ATHR A 8 -7.542 -5.492 42.110 0.50 10.48 C +ATOM 55 CA BTHR A 8 -7.419 -5.471 42.134 0.50 10.10 C +ATOM 56 C ATHR A 8 -7.477 -5.316 40.595 0.50 10.21 C +ATOM 57 C BTHR A 8 -7.469 -5.339 40.618 0.50 10.01 C +ATOM 58 O ATHR A 8 -8.334 -4.647 40.013 0.50 10.08 O +ATOM 59 O BTHR A 8 -8.387 -4.733 40.063 0.50 9.90 O +ATOM 60 CB ATHR A 8 -8.534 -6.637 42.400 0.50 10.66 C +ATOM 61 CB BTHR A 8 -8.195 -6.734 42.540 0.50 10.04 C +ATOM 62 OG1ATHR A 8 -8.754 -6.742 43.811 0.50 10.96 O +ATOM 63 OG1BTHR A 8 -9.570 -6.599 42.153 0.50 10.01 O +ATOM 64 CG2ATHR A 8 -8.012 -7.959 41.869 0.50 10.81 C +ATOM 65 CG2BTHR A 8 -8.083 -6.964 44.044 0.50 10.02 C +ATOM 66 N GLU A 9 -6.461 -5.906 39.964 1.00 9.86 N +ATOM 67 CA GLU A 9 -6.366 -5.917 38.506 1.00 9.85 C +ATOM 68 C GLU A 9 -6.692 -7.325 38.048 1.00 10.00 C +ATOM 69 O GLU A 9 -5.909 -8.253 38.248 1.00 10.18 O +ATOM 70 CB GLU A 9 -4.971 -5.490 38.043 1.00 9.63 C +ATOM 71 CG GLU A 9 -4.712 -5.627 36.540 1.00 9.37 C +ATOM 72 CD GLU A 9 -5.593 -4.751 35.659 1.00 9.35 C +ATOM 73 OE1 GLU A 9 -6.356 -3.914 36.175 1.00 9.12 O +ATOM 74 OE2 GLU A 9 -5.494 -4.870 34.416 1.00 9.02 O +ATOM 75 N THR A 10 -7.871 -7.478 37.459 1.00 10.22 N +ATOM 76 CA THR A 10 -8.318 -8.752 36.924 1.00 10.61 C +ATOM 77 C THR A 10 -8.513 -8.593 35.426 1.00 10.45 C +ATOM 78 O THR A 10 -9.354 -7.816 34.986 1.00 10.54 O +ATOM 79 CB THR A 10 -9.634 -9.209 37.581 1.00 11.07 C +ATOM 80 OG1 THR A 10 -9.434 -9.349 38.992 1.00 11.75 O +ATOM 81 CG2 THR A 10 -10.092 -10.539 37.006 1.00 11.41 C +ATOM 82 N HIS A 11 -7.730 -9.330 34.651 1.00 10.12 N +ATOM 83 CA HIS A 11 -7.763 -9.221 33.191 1.00 10.03 C +ATOM 84 C HIS A 11 -8.928 -10.024 32.622 1.00 10.07 C +ATOM 85 O HIS A 11 -8.997 -11.233 32.845 1.00 10.57 O +ATOM 86 CB HIS A 11 -6.461 -9.744 32.608 1.00 9.83 C +ATOM 87 CG HIS A 11 -5.252 -9.021 33.099 1.00 9.72 C +ATOM 88 ND1 HIS A 11 -4.176 -9.669 33.663 1.00 9.91 N +ATOM 89 CD2 HIS A 11 -4.960 -7.700 33.140 1.00 9.62 C +ATOM 90 CE1 HIS A 11 -3.262 -8.781 34.009 1.00 9.77 C +ATOM 91 NE2 HIS A 11 -3.716 -7.578 33.708 1.00 9.69 N +ATOM 92 N PRO A 12 -9.839 -9.369 31.877 1.00 10.20 N +ATOM 93 CA PRO A 12 -10.950 -10.134 31.301 1.00 10.41 C +ATOM 94 C PRO A 12 -10.457 -11.215 30.339 1.00 10.60 C +ATOM 95 O PRO A 12 -9.476 -10.998 29.622 1.00 10.24 O +ATOM 96 CB PRO A 12 -11.757 -9.083 30.533 1.00 10.29 C +ATOM 97 CG PRO A 12 -11.349 -7.764 31.089 1.00 10.31 C +ATOM 98 CD PRO A 12 -9.951 -7.926 31.594 1.00 10.14 C +ATOM 99 N PRO A 13 -11.138 -12.372 30.311 1.00 10.94 N +ATOM 100 CA PRO A 13 -10.694 -13.468 29.467 1.00 11.23 C +ATOM 101 C PRO A 13 -11.031 -13.253 27.990 1.00 11.19 C +ATOM 102 O PRO A 13 -12.095 -12.722 27.658 1.00 11.62 O +ATOM 103 CB PRO A 13 -11.479 -14.655 30.023 1.00 11.29 C +ATOM 104 CG PRO A 13 -12.755 -14.052 30.485 1.00 11.33 C +ATOM 105 CD PRO A 13 -12.373 -12.712 31.047 1.00 11.29 C +ATOM 106 N LEU A 14 -10.126 -13.672 27.116 1.00 11.13 N +ATOM 107 CA LEU A 14 -10.401 -13.699 25.688 1.00 11.44 C +ATOM 108 C LEU A 14 -9.694 -14.900 25.080 1.00 11.65 C +ATOM 109 O LEU A 14 -8.473 -15.005 25.142 1.00 11.90 O +ATOM 110 CB LEU A 14 -9.925 -12.407 25.025 1.00 11.39 C +ATOM 111 CG LEU A 14 -10.204 -12.272 23.527 1.00 11.40 C +ATOM 112 CD1 LEU A 14 -11.701 -12.255 23.250 1.00 11.52 C +ATOM 113 CD2 LEU A 14 -9.533 -11.023 22.967 1.00 11.48 C +ATOM 114 N ATHR A 15 -10.457 -15.833 24.523 0.50 11.97 N +ATOM 115 N BTHR A 15 -10.491 -15.783 24.483 0.50 11.54 N +ATOM 116 CA ATHR A 15 -9.849 -16.993 23.888 0.50 12.34 C +ATOM 117 CA BTHR A 15 -10.012 -16.995 23.835 0.50 11.60 C +ATOM 118 C ATHR A 15 -9.721 -16.750 22.396 0.50 12.30 C +ATOM 119 C BTHR A 15 -9.716 -16.696 22.370 0.50 11.86 C +ATOM 120 O ATHR A 15 -10.566 -16.100 21.780 0.50 12.32 O +ATOM 121 O BTHR A 15 -10.444 -15.930 21.741 0.50 11.89 O +ATOM 122 CB ATHR A 15 -10.632 -18.291 24.158 0.50 12.76 C +ATOM 123 CB BTHR A 15 -11.087 -18.099 23.938 0.50 11.50 C +ATOM 124 OG1ATHR A 15 -10.275 -19.287 23.188 0.50 13.28 O +ATOM 125 OG1BTHR A 15 -11.236 -18.491 25.309 0.50 11.17 O +ATOM 126 CG2ATHR A 15 -12.089 -18.032 24.078 0.50 12.94 C +ATOM 127 CG2BTHR A 15 -10.724 -19.316 23.099 0.50 11.58 C +ATOM 128 N TRP A 16 -8.641 -17.280 21.840 1.00 12.11 N +ATOM 129 CA TRP A 16 -8.306 -17.151 20.421 1.00 12.21 C +ATOM 130 C TRP A 16 -7.742 -18.490 19.961 1.00 12.57 C +ATOM 131 O TRP A 16 -7.405 -19.342 20.786 1.00 12.70 O +ATOM 132 CB TRP A 16 -7.302 -16.018 20.200 1.00 12.23 C +ATOM 133 CG TRP A 16 -6.045 -16.173 20.978 1.00 12.34 C +ATOM 134 CD1 TRP A 16 -5.861 -15.910 22.307 1.00 12.41 C +ATOM 135 CD2 TRP A 16 -4.786 -16.634 20.483 1.00 12.35 C +ATOM 136 NE1 TRP A 16 -4.566 -16.177 22.666 1.00 12.45 N +ATOM 137 CE2 TRP A 16 -3.884 -16.625 21.567 1.00 12.41 C +ATOM 138 CE3 TRP A 16 -4.332 -17.057 19.229 1.00 12.39 C +ATOM 139 CZ2 TRP A 16 -2.557 -17.024 21.435 1.00 12.48 C +ATOM 140 CZ3 TRP A 16 -3.015 -17.452 19.103 1.00 12.49 C +ATOM 141 CH2 TRP A 16 -2.142 -17.432 20.198 1.00 12.59 C +ATOM 142 N GLN A 17 -7.643 -18.682 18.654 1.00 12.36 N +ATOM 143 CA GLN A 17 -7.361 -20.006 18.122 1.00 12.74 C +ATOM 144 C GLN A 17 -6.089 -20.058 17.310 1.00 12.46 C +ATOM 145 O GLN A 17 -5.743 -19.100 16.619 1.00 11.82 O +ATOM 146 CB GLN A 17 -8.532 -20.474 17.263 1.00 13.55 C +ATOM 147 CG GLN A 17 -9.802 -20.671 18.068 1.00 14.45 C +ATOM 148 CD GLN A 17 -11.033 -20.725 17.197 1.00 15.47 C +ATOM 149 OE1 GLN A 17 -11.957 -19.921 17.355 1.00 17.42 O +ATOM 150 NE2 GLN A 17 -11.048 -21.654 16.258 1.00 15.85 N +ATOM 151 N ATHR A 18 -5.400 -21.193 17.406 0.50 12.35 N +ATOM 152 N BTHR A 18 -5.381 -21.180 17.417 0.50 12.36 N +ATOM 153 CA ATHR A 18 -4.259 -21.507 16.564 0.50 12.53 C +ATOM 154 CA BTHR A 18 -4.259 -21.484 16.543 0.50 12.53 C +ATOM 155 C ATHR A 18 -4.695 -22.649 15.656 0.50 12.60 C +ATOM 156 C BTHR A 18 -4.690 -22.643 15.656 0.50 12.61 C +ATOM 157 O ATHR A 18 -5.234 -23.645 16.137 0.50 12.44 O +ATOM 158 O BTHR A 18 -5.217 -23.640 16.149 0.50 12.45 O +ATOM 159 CB ATHR A 18 -3.056 -21.960 17.411 0.50 12.65 C +ATOM 160 CB BTHR A 18 -2.999 -21.875 17.338 0.50 12.64 C +ATOM 161 OG1ATHR A 18 -2.751 -20.958 18.391 0.50 12.83 O +ATOM 162 OG1BTHR A 18 -3.359 -22.730 18.431 0.50 12.86 O +ATOM 163 CG2ATHR A 18 -1.836 -22.208 16.535 0.50 12.73 C +ATOM 164 CG2BTHR A 18 -2.306 -20.636 17.882 0.50 12.74 C +ATOM 165 N CYS A 19 -4.485 -22.498 14.352 1.00 12.74 N +ATOM 166 CA CYS A 19 -4.953 -23.485 13.376 1.00 13.18 C +ATOM 167 C CYS A 19 -3.812 -24.188 12.655 1.00 13.76 C +ATOM 168 O CYS A 19 -2.726 -23.626 12.500 1.00 13.56 O +ATOM 169 CB CYS A 19 -5.889 -22.826 12.365 1.00 13.37 C +ATOM 170 SG CYS A 19 -7.287 -21.975 13.135 1.00 13.54 S +ATOM 171 N THR A 20 -4.078 -25.424 12.231 1.00 14.41 N +ATOM 172 CA THR A 20 -3.137 -26.216 11.438 1.00 15.41 C +ATOM 173 C THR A 20 -3.381 -25.966 9.960 1.00 15.04 C +ATOM 174 O THR A 20 -4.403 -25.399 9.586 1.00 14.77 O +ATOM 175 CB THR A 20 -3.311 -27.731 11.672 1.00 16.33 C +ATOM 176 OG1 THR A 20 -4.536 -28.178 11.069 1.00 17.99 O +ATOM 177 CG2 THR A 20 -3.316 -28.065 13.147 1.00 16.94 C +ATOM 178 N SER A 21 -2.461 -26.425 9.116 1.00 15.19 N +ATOM 179 CA SER A 21 -2.579 -26.247 7.667 1.00 15.28 C +ATOM 180 C SER A 21 -3.917 -26.747 7.113 1.00 15.23 C +ATOM 181 O SER A 21 -4.460 -26.163 6.177 1.00 15.54 O +ATOM 182 CB SER A 21 -1.428 -26.955 6.951 1.00 15.59 C +ATOM 183 OG SER A 21 -0.184 -26.361 7.279 1.00 15.69 O +ATOM 184 N GLY A 22 -4.444 -27.821 7.699 1.00 14.98 N +ATOM 185 CA GLY A 22 -5.700 -28.419 7.255 1.00 15.07 C +ATOM 186 C GLY A 22 -6.969 -27.769 7.768 1.00 15.02 C +ATOM 187 O GLY A 22 -8.064 -28.242 7.482 1.00 15.31 O +ATOM 188 N GLY A 23 -6.839 -26.688 8.529 1.00 14.94 N +ATOM 189 CA GLY A 23 -8.012 -25.978 9.026 1.00 14.96 C +ATOM 190 C GLY A 23 -8.575 -26.414 10.369 1.00 14.91 C +ATOM 191 O GLY A 23 -9.637 -25.926 10.773 1.00 15.31 O +ATOM 192 N ASER A 24 -7.882 -27.318 11.054 0.50 14.86 N +ATOM 193 N BSER A 24 -7.888 -27.332 11.047 0.25 14.76 N +ATOM 194 N CSER A 24 -7.888 -27.330 11.047 0.25 14.75 N +ATOM 195 CA ASER A 24 -8.268 -27.722 12.397 0.50 14.90 C +ATOM 196 CA BSER A 24 -8.256 -27.732 12.401 0.25 14.67 C +ATOM 197 CA CSER A 24 -8.259 -27.731 12.399 0.25 14.64 C +ATOM 198 C ASER A 24 -7.619 -26.761 13.383 0.50 14.69 C +ATOM 199 C BSER A 24 -7.627 -26.738 13.365 0.25 14.55 C +ATOM 200 C CSER A 24 -7.622 -26.750 13.373 0.25 14.53 C +ATOM 201 O ASER A 24 -6.433 -26.450 13.262 0.50 14.85 O +ATOM 202 O BSER A 24 -6.458 -26.383 13.211 0.25 14.61 O +ATOM 203 O CSER A 24 -6.444 -26.419 13.236 0.25 14.61 O +ATOM 204 CB ASER A 24 -7.823 -29.156 12.669 0.50 15.18 C +ATOM 205 CB BSER A 24 -7.750 -29.139 12.711 0.25 14.74 C +ATOM 206 CB CSER A 24 -7.778 -29.150 12.691 0.25 14.70 C +ATOM 207 OG ASER A 24 -8.267 -30.019 11.635 0.50 15.48 O +ATOM 208 OG BSER A 24 -6.374 -29.121 13.049 0.25 14.74 O +ATOM 209 OG CSER A 24 -8.172 -29.561 13.988 0.25 14.64 O +ATOM 210 N CYS A 25 -8.396 -26.292 14.354 1.00 14.38 N +ATOM 211 CA CYS A 25 -7.923 -25.280 15.298 1.00 14.11 C +ATOM 212 C CYS A 25 -8.094 -25.717 16.743 1.00 13.75 C +ATOM 213 O CYS A 25 -9.003 -26.483 17.073 1.00 13.67 O +ATOM 214 CB CYS A 25 -8.650 -23.957 15.065 1.00 14.19 C +ATOM 215 SG CYS A 25 -8.726 -23.424 13.337 1.00 14.23 S +ATOM 216 N THR A 26 -7.189 -25.228 17.586 1.00 13.50 N +ATOM 217 CA THR A 26 -7.275 -25.408 19.027 1.00 13.70 C +ATOM 218 C THR A 26 -7.319 -24.042 19.692 1.00 13.29 C +ATOM 219 O THR A 26 -6.869 -23.042 19.125 1.00 12.77 O +ATOM 220 CB THR A 26 -6.080 -26.199 19.585 1.00 14.27 C +ATOM 221 OG1 THR A 26 -4.857 -25.602 19.141 1.00 14.93 O +ATOM 222 CG2 THR A 26 -6.145 -27.647 19.133 1.00 14.63 C +ATOM 223 N THR A 27 -7.854 -24.016 20.904 1.00 13.01 N +ATOM 224 CA THR A 27 -8.085 -22.772 21.619 1.00 13.42 C +ATOM 225 C THR A 27 -6.945 -22.421 22.563 1.00 13.94 C +ATOM 226 O THR A 27 -6.272 -23.293 23.116 1.00 14.20 O +ATOM 227 CB THR A 27 -9.369 -22.858 22.450 1.00 13.53 C +ATOM 228 OG1 THR A 27 -9.257 -23.961 23.356 1.00 13.81 O +ATOM 229 CG2 THR A 27 -10.581 -23.055 21.552 1.00 13.70 C +ATOM 230 N ASN A 28 -6.743 -21.119 22.723 1.00 13.99 N +ATOM 231 CA ASN A 28 -5.795 -20.558 23.666 1.00 14.34 C +ATOM 232 C ASN A 28 -6.570 -19.619 24.569 1.00 14.20 C +ATOM 233 O ASN A 28 -7.245 -18.723 24.086 1.00 14.16 O +ATOM 234 CB ASN A 28 -4.724 -19.766 22.918 1.00 14.93 C +ATOM 235 CG ASN A 28 -4.034 -20.584 21.847 1.00 15.52 C +ATOM 236 OD1 ASN A 28 -4.260 -20.384 20.651 1.00 16.94 O +ATOM 237 ND2 ASN A 28 -3.203 -21.522 22.268 1.00 16.00 N +ATOM 238 N ASN A 29 -6.492 -19.822 25.876 1.00 14.18 N +ATOM 239 CA ASN A 29 -7.198 -18.955 26.806 1.00 14.22 C +ATOM 240 C ASN A 29 -6.317 -17.789 27.225 1.00 13.66 C +ATOM 241 O ASN A 29 -5.530 -17.889 28.167 1.00 14.66 O +ATOM 242 CB ASN A 29 -7.695 -19.758 28.007 1.00 15.01 C +ATOM 243 CG ASN A 29 -8.769 -20.762 27.622 1.00 15.76 C +ATOM 244 OD1 ASN A 29 -9.685 -20.450 26.860 1.00 16.72 O +ATOM 245 ND2 ASN A 29 -8.656 -21.974 28.138 1.00 16.31 N +ATOM 246 N GLY A 30 -6.443 -16.691 26.488 1.00 12.44 N +ATOM 247 CA GLY A 30 -5.703 -15.474 26.769 1.00 11.56 C +ATOM 248 C GLY A 30 -6.519 -14.537 27.625 1.00 10.87 C +ATOM 249 O GLY A 30 -7.609 -14.886 28.096 1.00 10.79 O +ATOM 250 N ALYS A 31 -5.996 -13.338 27.847 0.50 10.47 N +ATOM 251 N BLYS A 31 -5.973 -13.339 27.826 0.50 10.49 N +ATOM 252 CA ALYS A 31 -6.727 -12.308 28.569 0.50 10.23 C +ATOM 253 CA BLYS A 31 -6.602 -12.308 28.635 0.50 10.25 C +ATOM 254 C ALYS A 31 -6.352 -10.971 27.980 0.50 9.72 C +ATOM 255 C BLYS A 31 -6.383 -10.954 27.983 0.50 9.69 C +ATOM 256 O ALYS A 31 -5.355 -10.861 27.269 0.50 9.60 O +ATOM 257 O BLYS A 31 -5.587 -10.824 27.054 0.50 9.60 O +ATOM 258 CB ALYS A 31 -6.384 -12.321 30.060 0.50 10.47 C +ATOM 259 CB BLYS A 31 -6.013 -12.297 30.047 0.50 10.56 C +ATOM 260 CG ALYS A 31 -6.701 -13.624 30.776 0.50 10.78 C +ATOM 261 CG BLYS A 31 -5.894 -13.672 30.685 0.50 10.89 C +ATOM 262 CD ALYS A 31 -6.311 -13.545 32.237 0.50 11.03 C +ATOM 263 CD BLYS A 31 -5.323 -13.584 32.087 0.50 11.17 C +ATOM 264 CE ALYS A 31 -6.492 -14.877 32.940 0.50 11.25 C +ATOM 265 CE BLYS A 31 -5.393 -14.919 32.812 0.50 11.34 C +ATOM 266 NZ ALYS A 31 -5.639 -15.949 32.356 0.50 11.28 N +ATOM 267 NZ BLYS A 31 -6.757 -15.526 32.773 0.50 11.52 N +ATOM 268 N AVAL A 32 -7.151 -9.954 28.269 0.50 9.18 N +ATOM 269 N BVAL A 32 -7.087 -9.949 28.488 0.50 9.07 N +ATOM 270 CA AVAL A 32 -6.836 -8.624 27.790 0.50 8.82 C +ATOM 271 CA BVAL A 32 -7.043 -8.607 27.927 0.50 8.68 C +ATOM 272 C AVAL A 32 -6.502 -7.703 28.955 0.50 8.42 C +ATOM 273 C BVAL A 32 -6.566 -7.642 29.008 0.50 8.34 C +ATOM 274 O AVAL A 32 -6.956 -7.902 30.079 0.50 8.38 O +ATOM 275 O BVAL A 32 -6.995 -7.751 30.155 0.50 8.29 O +ATOM 276 CB AVAL A 32 -7.979 -8.021 26.949 0.50 8.87 C +ATOM 277 CB BVAL A 32 -8.448 -8.195 27.434 0.50 8.61 C +ATOM 278 CG1AVAL A 32 -8.276 -8.903 25.742 0.50 8.91 C +ATOM 279 CG1BVAL A 32 -8.475 -6.745 26.983 0.50 8.59 C +ATOM 280 CG2AVAL A 32 -9.218 -7.812 27.798 0.50 8.93 C +ATOM 281 CG2BVAL A 32 -8.908 -9.116 26.311 0.50 8.69 C +ATOM 282 N VAL A 33 -5.684 -6.701 28.664 1.00 8.01 N +ATOM 283 CA VAL A 33 -5.239 -5.710 29.653 1.00 7.53 C +ATOM 284 C VAL A 33 -5.333 -4.295 29.088 1.00 7.21 C +ATOM 285 O VAL A 33 -5.004 -4.058 27.928 1.00 7.08 O +ATOM 286 CB VAL A 33 -3.816 -6.010 30.179 1.00 7.49 C +ATOM 287 CG1 VAL A 33 -2.781 -5.970 29.058 1.00 7.47 C +ATOM 288 CG2 VAL A 33 -3.435 -5.048 31.296 1.00 7.45 C +ATOM 289 N LEU A 34 -5.779 -3.369 29.931 1.00 6.91 N +ATOM 290 CA LEU A 34 -5.930 -1.971 29.563 1.00 6.78 C +ATOM 291 C LEU A 34 -4.586 -1.260 29.596 1.00 6.75 C +ATOM 292 O LEU A 34 -3.790 -1.439 30.527 1.00 6.64 O +ATOM 293 CB LEU A 34 -6.908 -1.279 30.519 1.00 6.76 C +ATOM 294 CG LEU A 34 -7.138 0.226 30.357 1.00 6.82 C +ATOM 295 CD1 LEU A 34 -7.909 0.515 29.082 1.00 6.85 C +ATOM 296 CD2 LEU A 34 -7.884 0.749 31.571 1.00 6.81 C +ATOM 297 N ASP A 35 -4.342 -0.451 28.567 1.00 6.59 N +ATOM 298 CA ASP A 35 -3.148 0.384 28.499 1.00 6.64 C +ATOM 299 C ASP A 35 -3.022 1.305 29.719 1.00 6.76 C +ATOM 300 O ASP A 35 -4.004 1.868 30.204 1.00 6.70 O +ATOM 301 CB ASP A 35 -3.146 1.206 27.204 1.00 6.67 C +ATOM 302 CG ASP A 35 -1.971 2.159 27.120 1.00 6.66 C +ATOM 303 OD1 ASP A 35 -2.089 3.294 27.635 1.00 6.53 O +ATOM 304 OD2 ASP A 35 -0.921 1.781 26.557 1.00 6.75 O +ATOM 305 N ALA A 36 -1.787 1.456 30.185 1.00 6.88 N +ATOM 306 CA ALA A 36 -1.486 2.204 31.408 1.00 7.14 C +ATOM 307 C ALA A 36 -1.966 3.657 31.431 1.00 7.41 C +ATOM 308 O ALA A 36 -2.299 4.175 32.496 1.00 7.58 O +ATOM 309 CB ALA A 36 0.009 2.162 31.668 1.00 7.14 C +ATOM 310 N AASN A 37 -1.988 4.313 30.271 0.50 7.57 N +ATOM 311 N BASN A 37 -2.016 4.305 30.271 0.50 7.61 N +ATOM 312 CA AASN A 37 -2.398 5.722 30.193 0.50 7.71 C +ATOM 313 CA BASN A 37 -2.396 5.719 30.197 0.50 7.78 C +ATOM 314 C AASN A 37 -3.833 5.991 30.634 0.50 7.86 C +ATOM 315 C BASN A 37 -3.859 6.017 30.519 0.50 7.88 C +ATOM 316 O AASN A 37 -4.145 7.094 31.087 0.50 8.04 O +ATOM 317 O BASN A 37 -4.223 7.171 30.736 0.50 8.00 O +ATOM 318 CB AASN A 37 -2.197 6.277 28.781 0.50 7.73 C +ATOM 319 CB BASN A 37 -2.055 6.272 28.818 0.50 7.88 C +ATOM 320 CG AASN A 37 -1.116 7.333 28.723 0.50 7.73 C +ATOM 321 CG BASN A 37 -0.568 6.306 28.572 0.50 7.99 C +ATOM 322 OD1AASN A 37 -0.135 7.274 29.458 0.50 7.81 O +ATOM 323 OD1BASN A 37 0.123 7.204 29.043 0.50 8.17 O +ATOM 324 ND2AASN A 37 -1.297 8.314 27.846 0.50 7.80 N +ATOM 325 ND2BASN A 37 -0.063 5.318 27.843 0.50 8.09 N +ATOM 326 N TRP A 38 -4.697 4.984 30.521 1.00 7.93 N +ATOM 327 CA TRP A 38 -6.093 5.119 30.920 1.00 8.14 C +ATOM 328 C TRP A 38 -6.300 4.943 32.430 1.00 8.32 C +ATOM 329 O TRP A 38 -7.380 5.225 32.930 1.00 8.64 O +ATOM 330 CB TRP A 38 -6.955 4.099 30.168 1.00 8.23 C +ATOM 331 CG TRP A 38 -7.446 4.578 28.835 1.00 8.33 C +ATOM 332 CD1 TRP A 38 -8.693 5.050 28.554 1.00 8.43 C +ATOM 333 CD2 TRP A 38 -6.715 4.621 27.601 1.00 8.44 C +ATOM 334 NE1 TRP A 38 -8.787 5.392 27.231 1.00 8.59 N +ATOM 335 CE2 TRP A 38 -7.586 5.142 26.620 1.00 8.50 C +ATOM 336 CE3 TRP A 38 -5.408 4.282 27.231 1.00 8.48 C +ATOM 337 CZ2 TRP A 38 -7.200 5.313 25.288 1.00 8.61 C +ATOM 338 CZ3 TRP A 38 -5.018 4.461 25.902 1.00 8.58 C +ATOM 339 CH2 TRP A 38 -5.912 4.974 24.950 1.00 8.62 C +ATOM 340 N ARG A 39 -5.277 4.485 33.151 1.00 8.40 N +ATOM 341 CA ARG A 39 -5.430 4.103 34.554 1.00 8.65 C +ATOM 342 C ARG A 39 -5.293 5.256 35.532 1.00 9.21 C +ATOM 343 O ARG A 39 -4.724 6.301 35.221 1.00 9.42 O +ATOM 344 CB ARG A 39 -4.384 3.049 34.931 1.00 8.43 C +ATOM 345 CG ARG A 39 -4.540 1.726 34.212 1.00 8.16 C +ATOM 346 CD ARG A 39 -3.418 0.760 34.556 1.00 7.97 C +ATOM 347 NE ARG A 39 -3.560 -0.458 33.776 1.00 7.74 N +ATOM 348 CZ ARG A 39 -4.374 -1.469 34.071 1.00 7.60 C +ATOM 349 NH1 ARG A 39 -5.113 -1.459 35.177 1.00 7.46 N +ATOM 350 NH2 ARG A 39 -4.442 -2.510 33.253 1.00 7.49 N +ATOM 351 N TRP A 40 -5.798 5.023 36.735 1.00 9.89 N +ATOM 352 CA TRP A 40 -5.533 5.880 37.879 1.00 10.36 C +ATOM 353 C TRP A 40 -4.045 5.787 38.233 1.00 10.23 C +ATOM 354 O TRP A 40 -3.508 4.688 38.349 1.00 10.39 O +ATOM 355 CB TRP A 40 -6.395 5.410 39.047 1.00 11.09 C +ATOM 356 CG TRP A 40 -6.385 6.279 40.249 1.00 11.73 C +ATOM 357 CD1 TRP A 40 -6.054 7.601 40.318 1.00 12.05 C +ATOM 358 CD2 TRP A 40 -6.783 5.896 41.565 1.00 12.30 C +ATOM 359 NE1 TRP A 40 -6.186 8.050 41.606 1.00 12.46 N +ATOM 360 CE2 TRP A 40 -6.640 7.023 42.390 1.00 12.49 C +ATOM 361 CE3 TRP A 40 -7.229 4.698 42.128 1.00 12.41 C +ATOM 362 CZ2 TRP A 40 -6.938 6.991 43.755 1.00 12.80 C +ATOM 363 CZ3 TRP A 40 -7.529 4.666 43.477 1.00 12.60 C +ATOM 364 CH2 TRP A 40 -7.374 5.802 44.276 1.00 12.73 C +ATOM 365 N LEU A 41 -3.390 6.938 38.367 1.00 9.93 N +ATOM 366 CA LEU A 41 -1.976 7.008 38.743 1.00 9.73 C +ATOM 367 C LEU A 41 -1.868 7.800 40.037 1.00 9.53 C +ATOM 368 O LEU A 41 -2.132 9.007 40.054 1.00 9.32 O +ATOM 369 CB LEU A 41 -1.153 7.678 37.643 1.00 9.74 C +ATOM 370 CG LEU A 41 0.359 7.731 37.873 1.00 9.77 C +ATOM 371 CD1 LEU A 41 0.982 6.357 37.688 1.00 9.75 C +ATOM 372 CD2 LEU A 41 0.998 8.753 36.941 1.00 9.78 C +ATOM 373 N HIS A 42 -1.484 7.127 41.119 1.00 9.34 N +ATOM 374 CA HIS A 42 -1.477 7.748 42.438 1.00 9.46 C +ATOM 375 C HIS A 42 -0.219 7.407 43.222 1.00 9.47 C +ATOM 376 O HIS A 42 0.540 6.507 42.856 1.00 9.24 O +ATOM 377 CB HIS A 42 -2.719 7.326 43.233 1.00 9.53 C +ATOM 378 CG HIS A 42 -2.807 5.853 43.481 1.00 9.47 C +ATOM 379 ND1 HIS A 42 -2.055 5.218 44.443 1.00 9.45 N +ATOM 380 CD2 HIS A 42 -3.554 4.889 42.891 1.00 9.49 C +ATOM 381 CE1 HIS A 42 -2.333 3.928 44.437 1.00 9.50 C +ATOM 382 NE2 HIS A 42 -3.238 3.702 43.503 1.00 9.42 N +ATOM 383 N SER A 43 -0.027 8.132 44.320 1.00 9.74 N +ATOM 384 CA SER A 43 1.103 7.918 45.208 1.00 10.15 C +ATOM 385 C SER A 43 1.127 6.488 45.724 1.00 10.33 C +ATOM 386 O SER A 43 0.078 5.880 45.953 1.00 10.06 O +ATOM 387 CB SER A 43 1.008 8.866 46.406 1.00 10.30 C +ATOM 388 OG SER A 43 2.027 8.595 47.353 1.00 10.79 O +ATOM 389 N THR A 44 2.327 5.958 45.929 1.00 10.78 N +ATOM 390 CA THR A 44 2.484 4.652 46.570 1.00 11.47 C +ATOM 391 C THR A 44 2.068 4.621 48.057 1.00 12.50 C +ATOM 392 O THR A 44 1.910 3.540 48.615 1.00 12.59 O +ATOM 393 CB THR A 44 3.940 4.170 46.462 1.00 11.28 C +ATOM 394 OG1 THR A 44 4.812 5.225 46.877 1.00 10.96 O +ATOM 395 CG2 THR A 44 4.269 3.780 45.034 1.00 11.23 C +ATOM 396 N ASER A 45 1.918 5.783 48.692 0.50 13.22 N +ATOM 397 N BSER A 45 1.901 5.793 48.672 0.50 13.26 N +ATOM 398 CA ASER A 45 1.523 5.836 50.105 0.50 13.98 C +ATOM 399 CA BSER A 45 1.526 5.902 50.087 0.50 14.06 C +ATOM 400 C ASER A 45 0.064 6.238 50.327 0.50 14.57 C +ATOM 401 C BSER A 45 0.022 6.019 50.320 0.50 14.63 C +ATOM 402 O ASER A 45 -0.322 6.536 51.461 0.50 14.83 O +ATOM 403 O BSER A 45 -0.447 5.866 51.447 0.50 15.11 O +ATOM 404 CB ASER A 45 2.432 6.790 50.888 0.50 14.24 C +ATOM 405 CB BSER A 45 2.193 7.127 50.706 0.50 14.32 C +ATOM 406 OG ASER A 45 2.666 7.992 50.174 0.50 14.51 O +ATOM 407 OG BSER A 45 3.585 7.114 50.476 0.50 14.70 O +ATOM 408 N GLY A 46 -0.737 6.280 49.264 1.00 14.94 N +ATOM 409 CA GLY A 46 -2.163 6.560 49.408 1.00 15.51 C +ATOM 410 C GLY A 46 -2.843 6.888 48.101 1.00 15.58 C +ATOM 411 O GLY A 46 -2.393 6.469 47.035 1.00 15.84 O +ATOM 412 N ASER A 47 -3.930 7.650 48.184 0.50 15.59 N +ATOM 413 N BSER A 47 -3.918 7.665 48.185 0.50 15.51 N +ATOM 414 CA ASER A 47 -4.790 7.915 47.031 0.50 15.41 C +ATOM 415 CA BSER A 47 -4.786 7.919 47.040 0.50 15.29 C +ATOM 416 C ASER A 47 -4.503 9.235 46.311 0.50 15.12 C +ATOM 417 C BSER A 47 -4.512 9.242 46.322 0.50 15.05 C +ATOM 418 O ASER A 47 -5.193 9.565 45.345 0.50 15.20 O +ATOM 419 O BSER A 47 -5.218 9.580 45.371 0.50 15.14 O +ATOM 420 CB ASER A 47 -6.255 7.885 47.469 0.50 15.61 C +ATOM 421 CB BSER A 47 -6.242 7.873 47.497 0.50 15.40 C +ATOM 422 OG ASER A 47 -6.465 8.732 48.582 0.50 15.88 O +ATOM 423 OG BSER A 47 -6.478 6.703 48.259 0.50 15.50 O +ATOM 424 N THR A 48 -3.497 9.985 46.763 1.00 14.73 N +ATOM 425 CA THR A 48 -3.141 11.262 46.125 1.00 14.42 C +ATOM 426 C THR A 48 -2.727 11.041 44.664 1.00 13.55 C +ATOM 427 O THR A 48 -1.888 10.188 44.386 1.00 13.34 O +ATOM 428 CB THR A 48 -2.001 11.971 46.881 1.00 14.79 C +ATOM 429 OG1 THR A 48 -2.393 12.169 48.247 1.00 15.66 O +ATOM 430 CG2 THR A 48 -1.676 13.319 46.249 1.00 14.96 C +ATOM 431 N AASN A 49 -3.328 11.797 43.747 0.50 13.20 N +ATOM 432 N BASN A 49 -3.324 11.803 43.748 0.50 13.25 N +ATOM 433 CA AASN A 49 -3.050 11.657 42.319 0.50 12.94 C +ATOM 434 CA BASN A 49 -3.044 11.662 42.320 0.50 13.02 C +ATOM 435 C AASN A 49 -1.660 12.162 41.953 0.50 12.63 C +ATOM 436 C BASN A 49 -1.645 12.150 41.974 0.50 12.68 C +ATOM 437 O AASN A 49 -1.235 13.219 42.418 0.50 12.84 O +ATOM 438 O BASN A 49 -1.197 13.179 42.480 0.50 12.90 O +ATOM 439 CB AASN A 49 -4.074 12.442 41.494 0.50 13.07 C +ATOM 440 CB BASN A 49 -4.039 12.472 41.484 0.50 13.18 C +ATOM 441 CG AASN A 49 -5.417 11.746 41.401 0.50 13.10 C +ATOM 442 CG BASN A 49 -5.469 12.324 41.959 0.50 13.32 C +ATOM 443 OD1AASN A 49 -5.528 10.551 41.643 0.50 13.27 O +ATOM 444 OD1BASN A 49 -6.298 13.215 41.757 0.50 13.36 O +ATOM 445 ND2AASN A 49 -6.446 12.499 41.033 0.50 13.36 N +ATOM 446 ND2BASN A 49 -5.767 11.204 42.595 0.50 13.44 N +ATOM 447 N CYS A 50 -0.958 11.411 41.110 1.00 12.19 N +ATOM 448 CA CYS A 50 0.289 11.889 40.520 1.00 11.82 C +ATOM 449 C CYS A 50 -0.034 12.720 39.291 1.00 11.83 C +ATOM 450 O CYS A 50 0.745 13.583 38.884 1.00 11.76 O +ATOM 451 CB CYS A 50 1.170 10.729 40.109 1.00 11.46 C +ATOM 452 SG CYS A 50 1.923 9.901 41.514 1.00 11.00 S +ATOM 453 N TYR A 51 -1.189 12.435 38.702 1.00 12.03 N +ATOM 454 CA TYR A 51 -1.632 13.076 37.479 1.00 12.21 C +ATOM 455 C TYR A 51 -3.145 13.023 37.458 1.00 12.60 C +ATOM 456 O TYR A 51 -3.733 12.018 37.831 1.00 13.11 O +ATOM 457 CB TYR A 51 -1.080 12.302 36.280 1.00 12.03 C +ATOM 458 CG TYR A 51 -1.498 12.811 34.915 1.00 11.96 C +ATOM 459 CD1 TYR A 51 -2.729 12.462 34.363 1.00 12.02 C +ATOM 460 CD2 TYR A 51 -0.646 13.610 34.163 1.00 11.87 C +ATOM 461 CE1 TYR A 51 -3.106 12.917 33.108 1.00 12.00 C +ATOM 462 CE2 TYR A 51 -1.011 14.068 32.908 1.00 12.04 C +ATOM 463 CZ TYR A 51 -2.243 13.715 32.385 1.00 12.17 C +ATOM 464 OH TYR A 51 -2.605 14.162 31.138 1.00 12.60 O +ATOM 465 N THR A 52 -3.778 14.108 37.033 1.00 13.18 N +ATOM 466 CA THR A 52 -5.182 14.045 36.644 1.00 13.41 C +ATOM 467 C THR A 52 -5.485 15.239 35.754 1.00 13.30 C +ATOM 468 O THR A 52 -4.718 16.206 35.724 1.00 13.39 O +ATOM 469 CB THR A 52 -6.143 13.984 37.854 1.00 13.90 C +ATOM 470 OG1 THR A 52 -7.430 13.518 37.419 1.00 14.09 O +ATOM 471 CG2 THR A 52 -6.289 15.348 38.526 1.00 13.91 C +ATOM 472 N GLY A 53 -6.595 15.154 35.027 1.00 13.35 N +ATOM 473 CA GLY A 53 -6.898 16.127 33.995 1.00 13.20 C +ATOM 474 C GLY A 53 -5.805 16.031 32.954 1.00 13.09 C +ATOM 475 O GLY A 53 -5.687 15.021 32.262 1.00 13.63 O +ATOM 476 N ASN A 54 -4.989 17.073 32.861 1.00 12.82 N +ATOM 477 CA ASN A 54 -3.830 17.059 31.979 1.00 12.67 C +ATOM 478 C ASN A 54 -2.553 17.606 32.619 1.00 12.41 C +ATOM 479 O ASN A 54 -1.657 18.048 31.906 1.00 12.73 O +ATOM 480 CB ASN A 54 -4.139 17.814 30.679 1.00 12.72 C +ATOM 481 CG ASN A 54 -4.463 19.282 30.905 1.00 12.89 C +ATOM 482 OD1 ASN A 54 -4.396 19.791 32.025 1.00 12.74 O +ATOM 483 ND2 ASN A 54 -4.830 19.968 29.833 1.00 13.06 N +ATOM 484 N ATHR A 55 -2.469 17.585 33.948 0.50 12.25 N +ATOM 485 N BTHR A 55 -2.476 17.550 33.951 0.50 12.55 N +ATOM 486 CA ATHR A 55 -1.272 18.072 34.632 0.50 12.05 C +ATOM 487 CA BTHR A 55 -1.355 18.121 34.706 0.50 12.57 C +ATOM 488 C ATHR A 55 -0.806 17.120 35.718 0.50 12.02 C +ATOM 489 C BTHR A 55 -0.817 17.125 35.738 0.50 12.31 C +ATOM 490 O ATHR A 55 -1.598 16.377 36.304 0.50 12.06 O +ATOM 491 O BTHR A 55 -1.582 16.346 36.311 0.50 12.33 O +ATOM 492 CB ATHR A 55 -1.485 19.460 35.262 0.50 11.93 C +ATOM 493 CB BTHR A 55 -1.786 19.405 35.442 0.50 12.84 C +ATOM 494 OG1ATHR A 55 -2.579 19.408 36.186 0.50 11.73 O +ATOM 495 OG1BTHR A 55 -2.531 20.249 34.551 0.50 13.17 O +ATOM 496 CG2ATHR A 55 -1.757 20.506 34.181 0.50 11.89 C +ATOM 497 CG2BTHR A 55 -0.573 20.163 35.964 0.50 13.01 C +ATOM 498 N TRP A 56 0.496 17.164 35.971 1.00 12.01 N +ATOM 499 CA TRP A 56 1.137 16.334 36.978 1.00 12.04 C +ATOM 500 C TRP A 56 1.200 17.054 38.319 1.00 12.46 C +ATOM 501 O TRP A 56 1.310 18.284 38.378 1.00 12.95 O +ATOM 502 CB TRP A 56 2.568 16.019 36.557 1.00 11.73 C +ATOM 503 CG TRP A 56 2.694 15.193 35.323 1.00 11.41 C +ATOM 504 CD1 TRP A 56 2.700 15.637 34.033 1.00 11.38 C +ATOM 505 CD2 TRP A 56 2.884 13.777 35.263 1.00 11.29 C +ATOM 506 NE1 TRP A 56 2.868 14.577 33.173 1.00 11.27 N +ATOM 507 CE2 TRP A 56 2.981 13.425 33.903 1.00 11.12 C +ATOM 508 CE3 TRP A 56 2.968 12.768 36.229 1.00 11.12 C +ATOM 509 CZ2 TRP A 56 3.164 12.107 33.483 1.00 11.26 C +ATOM 510 CZ3 TRP A 56 3.144 11.457 35.809 1.00 11.18 C +ATOM 511 CH2 TRP A 56 3.242 11.141 34.453 1.00 11.20 C +ATOM 512 N ASN A 57 1.161 16.277 39.393 1.00 12.75 N +ATOM 513 CA ASN A 57 1.526 16.769 40.712 1.00 13.28 C +ATOM 514 C ASN A 57 3.046 16.835 40.775 1.00 13.61 C +ATOM 515 O ASN A 57 3.712 15.799 40.789 1.00 13.19 O +ATOM 516 CB ASN A 57 0.978 15.836 41.788 1.00 13.71 C +ATOM 517 CG ASN A 57 1.313 16.297 43.192 1.00 14.33 C +ATOM 518 OD1 ASN A 57 2.447 16.681 43.479 1.00 14.29 O +ATOM 519 ND2 ASN A 57 0.319 16.254 44.083 1.00 15.36 N +ATOM 520 N THR A 58 3.598 18.045 40.806 1.00 14.27 N +ATOM 521 CA THR A 58 5.052 18.217 40.707 1.00 15.03 C +ATOM 522 C THR A 58 5.799 17.951 42.016 1.00 14.95 C +ATOM 523 O THR A 58 7.027 17.895 42.015 1.00 14.96 O +ATOM 524 CB THR A 58 5.436 19.623 40.204 1.00 15.78 C +ATOM 525 OG1 THR A 58 4.836 20.612 41.046 1.00 16.86 O +ATOM 526 CG2 THR A 58 4.983 19.820 38.763 1.00 16.18 C +ATOM 527 N THR A 59 5.076 17.800 43.122 1.00 14.72 N +ATOM 528 CA THR A 59 5.699 17.389 44.381 1.00 14.76 C +ATOM 529 C THR A 59 6.043 15.898 44.322 1.00 14.10 C +ATOM 530 O THR A 59 7.149 15.492 44.681 1.00 14.38 O +ATOM 531 CB THR A 59 4.787 17.696 45.584 1.00 15.30 C +ATOM 532 OG1 THR A 59 4.568 19.110 45.657 1.00 16.15 O +ATOM 533 CG2 THR A 59 5.407 17.204 46.895 1.00 15.48 C +ATOM 534 N LEU A 60 5.087 15.091 43.867 1.00 13.32 N +ATOM 535 CA LEU A 60 5.302 13.657 43.669 1.00 12.81 C +ATOM 536 C LEU A 60 6.179 13.377 42.447 1.00 12.37 C +ATOM 537 O LEU A 60 6.916 12.389 42.413 1.00 11.98 O +ATOM 538 CB LEU A 60 3.957 12.937 43.507 1.00 13.02 C +ATOM 539 CG LEU A 60 3.055 12.931 44.745 1.00 13.10 C +ATOM 540 CD1 LEU A 60 1.664 12.411 44.420 1.00 13.42 C +ATOM 541 CD2 LEU A 60 3.684 12.121 45.873 1.00 13.44 C +ATOM 542 N CYS A 61 6.099 14.256 41.450 1.00 11.83 N +ATOM 543 CA CYS A 61 6.777 14.052 40.172 1.00 11.69 C +ATOM 544 C CYS A 61 7.632 15.255 39.777 1.00 11.92 C +ATOM 545 O CYS A 61 7.325 15.945 38.807 1.00 11.79 O +ATOM 546 CB CYS A 61 5.738 13.762 39.092 1.00 11.45 C +ATOM 547 SG CYS A 61 4.927 12.166 39.326 1.00 11.08 S +ATOM 548 N PRO A 62 8.712 15.510 40.536 1.00 12.14 N +ATOM 549 CA PRO A 62 9.579 16.657 40.246 1.00 12.50 C +ATOM 550 C PRO A 62 10.533 16.395 39.081 1.00 12.57 C +ATOM 551 O PRO A 62 11.098 17.335 38.512 1.00 12.87 O +ATOM 552 CB PRO A 62 10.351 16.833 41.550 1.00 12.40 C +ATOM 553 CG PRO A 62 10.435 15.456 42.110 1.00 12.47 C +ATOM 554 CD PRO A 62 9.132 14.805 41.761 1.00 12.32 C +ATOM 555 N ASP A 63 10.717 15.123 38.747 1.00 12.55 N +ATOM 556 CA ASP A 63 11.467 14.716 37.568 1.00 12.69 C +ATOM 557 C ASP A 63 10.955 13.338 37.148 1.00 12.18 C +ATOM 558 O ASP A 63 10.151 12.731 37.851 1.00 11.52 O +ATOM 559 CB ASP A 63 12.964 14.676 37.876 1.00 13.44 C +ATOM 560 CG ASP A 63 13.302 13.705 38.990 1.00 14.05 C +ATOM 561 OD1 ASP A 63 13.520 12.514 38.703 1.00 14.62 O +ATOM 562 OD2 ASP A 63 13.350 14.129 40.165 1.00 15.76 O +ATOM 563 N ASP A 64 11.434 12.849 36.012 1.00 11.93 N +ATOM 564 CA ASP A 64 10.944 11.596 35.443 1.00 11.70 C +ATOM 565 C ASP A 64 11.212 10.370 36.315 1.00 11.60 C +ATOM 566 O ASP A 64 10.379 9.467 36.395 1.00 11.31 O +ATOM 567 CB ASP A 64 11.551 11.380 34.057 1.00 11.70 C +ATOM 568 CG ASP A 64 10.992 12.340 33.011 1.00 11.86 C +ATOM 569 OD1 ASP A 64 9.981 13.023 33.279 1.00 11.75 O +ATOM 570 OD2 ASP A 64 11.561 12.376 31.898 1.00 12.28 O +ATOM 571 N THR A 65 12.375 10.336 36.956 1.00 11.47 N +ATOM 572 CA THR A 65 12.780 9.180 37.751 1.00 11.48 C +ATOM 573 C THR A 65 12.037 9.136 39.082 1.00 11.25 C +ATOM 574 O THR A 65 11.455 8.115 39.434 1.00 10.80 O +ATOM 575 CB THR A 65 14.300 9.185 37.996 1.00 11.87 C +ATOM 576 OG1 THR A 65 14.976 9.103 36.737 1.00 12.41 O +ATOM 577 CG2 THR A 65 14.717 8.008 38.861 1.00 12.08 C +ATOM 578 N THR A 66 12.059 10.248 39.810 1.00 10.97 N +ATOM 579 CA THR A 66 11.361 10.345 41.092 1.00 10.87 C +ATOM 580 C THR A 66 9.876 10.054 40.930 1.00 10.50 C +ATOM 581 O THR A 66 9.269 9.391 41.773 1.00 10.40 O +ATOM 582 CB THR A 66 11.551 11.740 41.711 1.00 11.14 C +ATOM 583 OG1 THR A 66 12.955 12.037 41.752 1.00 11.68 O +ATOM 584 CG2 THR A 66 10.983 11.790 43.114 1.00 11.34 C +ATOM 585 N CYS A 67 9.299 10.549 39.840 1.00 10.15 N +ATOM 586 CA CYS A 67 7.892 10.302 39.532 1.00 10.01 C +ATOM 587 C CYS A 67 7.623 8.801 39.404 1.00 9.93 C +ATOM 588 O CYS A 67 6.691 8.283 40.004 1.00 9.76 O +ATOM 589 CB CYS A 67 7.510 11.027 38.240 1.00 10.14 C +ATOM 590 SG CYS A 67 5.748 11.033 37.839 1.00 10.31 S +ATOM 591 N ALA A 68 8.455 8.101 38.640 1.00 9.77 N +ATOM 592 CA ALA A 68 8.323 6.649 38.503 1.00 9.74 C +ATOM 593 C ALA A 68 8.477 5.908 39.834 1.00 9.83 C +ATOM 594 O ALA A 68 7.818 4.901 40.056 1.00 9.68 O +ATOM 595 CB ALA A 68 9.330 6.122 37.495 1.00 9.80 C +ATOM 596 N GLN A 69 9.351 6.401 40.709 1.00 10.03 N +ATOM 597 CA GLN A 69 9.527 5.805 42.038 1.00 10.27 C +ATOM 598 C GLN A 69 8.307 6.017 42.924 1.00 9.98 C +ATOM 599 O GLN A 69 7.969 5.156 43.739 1.00 9.64 O +ATOM 600 CB GLN A 69 10.742 6.405 42.745 1.00 10.92 C +ATOM 601 CG GLN A 69 12.074 6.080 42.093 1.00 11.68 C +ATOM 602 CD GLN A 69 13.208 6.938 42.622 1.00 12.52 C +ATOM 603 OE1 GLN A 69 12.995 7.859 43.416 1.00 14.13 O +ATOM 604 NE2 GLN A 69 14.418 6.644 42.184 1.00 13.36 N +ATOM 605 N ASN A 70 7.662 7.173 42.772 1.00 9.85 N +ATOM 606 CA ASN A 70 6.588 7.582 43.672 1.00 9.86 C +ATOM 607 C ASN A 70 5.181 7.211 43.234 1.00 9.67 C +ATOM 608 O ASN A 70 4.259 7.308 44.035 1.00 9.78 O +ATOM 609 CB ASN A 70 6.618 9.100 43.879 1.00 10.03 C +ATOM 610 CG ASN A 70 7.792 9.561 44.717 1.00 10.30 C +ATOM 611 OD1 ASN A 70 8.461 8.761 45.375 1.00 10.69 O +ATOM 612 ND2 ASN A 70 8.047 10.866 44.700 1.00 10.31 N +ATOM 613 N CYS A 71 5.004 6.807 41.978 1.00 9.47 N +ATOM 614 CA CYS A 71 3.659 6.710 41.408 1.00 9.55 C +ATOM 615 C CYS A 71 3.283 5.308 40.953 1.00 9.17 C +ATOM 616 O CYS A 71 4.066 4.615 40.296 1.00 9.20 O +ATOM 617 CB CYS A 71 3.532 7.694 40.260 1.00 9.77 C +ATOM 618 SG CYS A 71 3.751 9.399 40.804 1.00 10.33 S +ATOM 619 N ALA A 72 2.058 4.917 41.298 1.00 8.75 N +ATOM 620 CA ALA A 72 1.565 3.567 41.090 1.00 8.46 C +ATOM 621 C ALA A 72 0.350 3.572 40.175 1.00 8.49 C +ATOM 622 O ALA A 72 -0.547 4.402 40.334 1.00 8.30 O +ATOM 623 CB ALA A 72 1.202 2.941 42.431 1.00 8.41 C +ATOM 624 N LEU A 73 0.341 2.636 39.225 1.00 8.43 N +ATOM 625 CA LEU A 73 -0.812 2.374 38.369 1.00 8.50 C +ATOM 626 C LEU A 73 -1.722 1.381 39.070 1.00 8.77 C +ATOM 627 O LEU A 73 -1.256 0.355 39.556 1.00 8.93 O +ATOM 628 CB LEU A 73 -0.360 1.768 37.042 1.00 8.47 C +ATOM 629 CG LEU A 73 0.483 2.684 36.163 1.00 8.50 C +ATOM 630 CD1 LEU A 73 1.231 1.883 35.112 1.00 8.56 C +ATOM 631 CD2 LEU A 73 -0.393 3.752 35.516 1.00 8.49 C +ATOM 632 N ASP A 74 -3.018 1.658 39.128 1.00 8.90 N +ATOM 633 CA ASP A 74 -3.893 0.743 39.850 1.00 9.01 C +ATOM 634 C ASP A 74 -4.836 -0.041 38.935 1.00 8.94 C +ATOM 635 O ASP A 74 -4.824 0.116 37.710 1.00 8.73 O +ATOM 636 CB ASP A 74 -4.629 1.472 40.979 1.00 9.24 C +ATOM 637 CG ASP A 74 -4.599 0.690 42.277 1.00 9.32 C +ATOM 638 OD1 ASP A 74 -4.903 -0.514 42.239 1.00 9.64 O +ATOM 639 OD2 ASP A 74 -4.237 1.248 43.329 1.00 9.18 O +ATOM 640 N GLY A 75 -5.618 -0.928 39.544 1.00 9.13 N +ATOM 641 CA GLY A 75 -6.501 -1.812 38.807 1.00 9.31 C +ATOM 642 C GLY A 75 -7.612 -1.062 38.113 1.00 9.61 C +ATOM 643 O GLY A 75 -7.937 0.065 38.486 1.00 9.79 O +ATOM 644 N ALA A 76 -8.185 -1.699 37.097 1.00 9.75 N +ATOM 645 CA ALA A 76 -9.215 -1.086 36.262 1.00 10.17 C +ATOM 646 C ALA A 76 -10.553 -1.807 36.377 1.00 10.57 C +ATOM 647 O ALA A 76 -10.610 -3.040 36.378 1.00 10.35 O +ATOM 648 CB ALA A 76 -8.764 -1.091 34.811 1.00 10.16 C +ATOM 649 N ASP A 77 -11.630 -1.029 36.470 1.00 11.37 N +ATOM 650 CA ASP A 77 -12.984 -1.565 36.366 1.00 11.98 C +ATOM 651 C ASP A 77 -13.324 -1.596 34.876 1.00 11.40 C +ATOM 652 O ASP A 77 -13.798 -0.605 34.311 1.00 11.13 O +ATOM 653 CB ASP A 77 -13.973 -0.690 37.141 1.00 13.29 C +ATOM 654 CG ASP A 77 -15.403 -1.206 37.078 1.00 14.40 C +ATOM 655 OD1 ASP A 77 -15.685 -2.195 36.365 1.00 15.48 O +ATOM 656 OD2 ASP A 77 -16.258 -0.602 37.758 1.00 16.78 O +ATOM 657 N TYR A 78 -13.068 -2.742 34.253 1.00 11.06 N +ATOM 658 CA TYR A 78 -13.088 -2.848 32.792 1.00 11.04 C +ATOM 659 C TYR A 78 -14.430 -2.437 32.188 1.00 11.60 C +ATOM 660 O TYR A 78 -14.481 -1.576 31.308 1.00 11.11 O +ATOM 661 CB TYR A 78 -12.652 -4.249 32.333 1.00 10.66 C +ATOM 662 CG TYR A 78 -11.147 -4.390 32.337 1.00 10.34 C +ATOM 663 CD1 TYR A 78 -10.445 -4.609 33.521 1.00 10.09 C +ATOM 664 CD2 TYR A 78 -10.419 -4.244 31.166 1.00 10.05 C +ATOM 665 CE1 TYR A 78 -9.062 -4.710 33.527 1.00 10.04 C +ATOM 666 CE2 TYR A 78 -9.037 -4.343 31.162 1.00 9.94 C +ATOM 667 CZ TYR A 78 -8.363 -4.575 32.346 1.00 9.86 C +ATOM 668 OH TYR A 78 -6.988 -4.667 32.352 1.00 9.69 O +ATOM 669 N GLU A 79 -15.514 -3.036 32.665 1.00 12.61 N +ATOM 670 CA GLU A 79 -16.834 -2.716 32.135 1.00 13.61 C +ATOM 671 C GLU A 79 -17.354 -1.375 32.658 1.00 13.45 C +ATOM 672 O GLU A 79 -17.795 -0.529 31.877 1.00 13.48 O +ATOM 673 CB GLU A 79 -17.825 -3.832 32.460 1.00 14.93 C +ATOM 674 CG GLU A 79 -19.223 -3.585 31.919 1.00 16.23 C +ATOM 675 CD GLU A 79 -20.172 -4.741 32.173 1.00 17.39 C +ATOM 676 OE1 GLU A 79 -19.767 -5.728 32.826 1.00 18.53 O +ATOM 677 OE2 GLU A 79 -21.331 -4.654 31.715 1.00 19.38 O +ATOM 678 N GLY A 80 -17.293 -1.183 33.972 1.00 13.18 N +ATOM 679 CA GLY A 80 -17.925 -0.034 34.619 1.00 13.23 C +ATOM 680 C GLY A 80 -17.317 1.319 34.307 1.00 13.25 C +ATOM 681 O GLY A 80 -18.032 2.321 34.208 1.00 13.79 O +ATOM 682 N THR A 81 -15.996 1.353 34.161 1.00 12.96 N +ATOM 683 CA THR A 81 -15.278 2.590 33.901 1.00 12.76 C +ATOM 684 C THR A 81 -14.916 2.765 32.421 1.00 12.00 C +ATOM 685 O THR A 81 -15.010 3.868 31.886 1.00 12.07 O +ATOM 686 CB THR A 81 -14.001 2.662 34.762 1.00 13.14 C +ATOM 687 OG1 THR A 81 -14.363 2.560 36.147 1.00 13.98 O +ATOM 688 CG2 THR A 81 -13.246 3.970 34.522 1.00 13.33 C +ATOM 689 N TYR A 82 -14.514 1.678 31.767 1.00 11.21 N +ATOM 690 CA TYR A 82 -13.928 1.768 30.428 1.00 10.80 C +ATOM 691 C TYR A 82 -14.790 1.192 29.309 1.00 10.58 C +ATOM 692 O TYR A 82 -14.439 1.324 28.136 1.00 10.40 O +ATOM 693 CB TYR A 82 -12.538 1.125 30.442 1.00 10.51 C +ATOM 694 CG TYR A 82 -11.629 1.802 31.437 1.00 10.52 C +ATOM 695 CD1 TYR A 82 -11.046 3.033 31.146 1.00 10.35 C +ATOM 696 CD2 TYR A 82 -11.383 1.237 32.687 1.00 10.39 C +ATOM 697 CE1 TYR A 82 -10.231 3.675 32.063 1.00 10.50 C +ATOM 698 CE2 TYR A 82 -10.572 1.871 33.609 1.00 10.49 C +ATOM 699 CZ TYR A 82 -9.990 3.083 33.294 1.00 10.52 C +ATOM 700 OH TYR A 82 -9.185 3.710 34.215 1.00 10.80 O +ATOM 701 N GLY A 83 -15.916 0.573 29.654 1.00 10.42 N +ATOM 702 CA GLY A 83 -16.823 0.021 28.653 1.00 10.37 C +ATOM 703 C GLY A 83 -16.200 -1.108 27.860 1.00 10.39 C +ATOM 704 O GLY A 83 -16.498 -1.280 26.675 1.00 10.33 O +ATOM 705 N ILE A 84 -15.340 -1.880 28.523 1.00 10.46 N +ATOM 706 CA ILE A 84 -14.658 -3.013 27.923 1.00 10.77 C +ATOM 707 C ILE A 84 -15.288 -4.295 28.459 1.00 11.31 C +ATOM 708 O ILE A 84 -15.323 -4.509 29.669 1.00 11.22 O +ATOM 709 CB ILE A 84 -13.157 -3.012 28.287 1.00 10.57 C +ATOM 710 CG1 ILE A 84 -12.485 -1.723 27.796 1.00 10.44 C +ATOM 711 CG2 ILE A 84 -12.469 -4.250 27.722 1.00 10.46 C +ATOM 712 CD1 ILE A 84 -11.069 -1.531 28.302 1.00 10.37 C +ATOM 713 N ATHR A 85 -15.796 -5.139 27.567 0.75 11.72 N +ATOM 714 N BTHR A 85 -15.775 -5.134 27.544 0.25 11.67 N +ATOM 715 CA ATHR A 85 -16.347 -6.425 27.976 0.75 12.35 C +ATOM 716 CA BTHR A 85 -16.401 -6.411 27.881 0.25 12.12 C +ATOM 717 C ATHR A 85 -15.794 -7.524 27.081 0.75 12.77 C +ATOM 718 C BTHR A 85 -15.762 -7.518 27.052 0.25 12.72 C +ATOM 719 O ATHR A 85 -15.868 -7.447 25.858 0.75 12.78 O +ATOM 720 O BTHR A 85 -15.756 -7.444 25.823 0.25 12.73 O +ATOM 721 CB ATHR A 85 -17.891 -6.423 27.975 0.75 12.56 C +ATOM 722 CB BTHR A 85 -17.911 -6.393 27.569 0.25 12.02 C +ATOM 723 OG1ATHR A 85 -18.376 -6.042 26.689 0.75 12.84 O +ATOM 724 OG1BTHR A 85 -18.512 -5.227 28.142 0.25 11.90 O +ATOM 725 CG2ATHR A 85 -18.432 -5.455 29.020 0.75 12.73 C +ATOM 726 CG2BTHR A 85 -18.593 -7.638 28.121 0.25 12.01 C +ATOM 727 N ALA A 86 -15.218 -8.534 27.719 1.00 13.52 N +ATOM 728 CA ALA A 86 -14.621 -9.675 27.027 1.00 14.59 C +ATOM 729 C ALA A 86 -15.301 -10.943 27.506 1.00 16.05 C +ATOM 730 O ALA A 86 -15.304 -11.242 28.704 1.00 17.32 O +ATOM 731 CB ALA A 86 -13.133 -9.737 27.298 1.00 14.84 C +ATOM 732 N SER A 87 -15.896 -11.675 26.571 1.00 16.87 N +ATOM 733 CA SER A 87 -16.579 -12.923 26.881 1.00 17.40 C +ATOM 734 C SER A 87 -16.314 -13.925 25.769 1.00 16.58 C +ATOM 735 O SER A 87 -16.473 -13.599 24.590 1.00 16.90 O +ATOM 736 CB SER A 87 -18.082 -12.680 27.014 1.00 18.30 C +ATOM 737 OG SER A 87 -18.744 -13.846 27.474 1.00 20.25 O +ATOM 738 N GLY A 88 -15.906 -15.136 26.139 1.00 15.30 N +ATOM 739 CA GLY A 88 -15.668 -16.187 25.159 1.00 14.39 C +ATOM 740 C GLY A 88 -14.613 -15.758 24.156 1.00 13.47 C +ATOM 741 O GLY A 88 -13.492 -15.442 24.545 1.00 13.35 O +ATOM 742 N ASN A 89 -14.988 -15.726 22.873 1.00 12.60 N +ATOM 743 CA ASN A 89 -14.099 -15.308 21.780 1.00 12.03 C +ATOM 744 C ASN A 89 -14.234 -13.833 21.393 1.00 11.19 C +ATOM 745 O ASN A 89 -13.649 -13.418 20.398 1.00 10.71 O +ATOM 746 CB ASN A 89 -14.393 -16.115 20.499 1.00 12.44 C +ATOM 747 CG ASN A 89 -14.120 -17.598 20.635 1.00 12.87 C +ATOM 748 OD1 ASN A 89 -13.444 -18.047 21.550 1.00 13.66 O +ATOM 749 ND2 ASN A 89 -14.629 -18.370 19.682 1.00 13.10 N +ATOM 750 N SER A 90 -15.007 -13.053 22.149 1.00 10.52 N +ATOM 751 CA SER A 90 -15.387 -11.703 21.730 1.00 10.19 C +ATOM 752 C SER A 90 -14.899 -10.625 22.687 1.00 9.80 C +ATOM 753 O SER A 90 -14.948 -10.797 23.904 1.00 9.73 O +ATOM 754 CB SER A 90 -16.906 -11.592 21.604 1.00 10.31 C +ATOM 755 OG SER A 90 -17.417 -12.581 20.724 1.00 10.92 O +ATOM 756 N LEU A 91 -14.444 -9.513 22.115 1.00 9.26 N +ATOM 757 CA LEU A 91 -14.060 -8.324 22.859 1.00 9.14 C +ATOM 758 C LEU A 91 -14.853 -7.137 22.332 1.00 9.08 C +ATOM 759 O LEU A 91 -14.752 -6.796 21.148 1.00 9.07 O +ATOM 760 CB LEU A 91 -12.566 -8.043 22.692 1.00 9.04 C +ATOM 761 CG LEU A 91 -12.060 -6.748 23.344 1.00 8.98 C +ATOM 762 CD1 LEU A 91 -12.248 -6.781 24.850 1.00 8.90 C +ATOM 763 CD2 LEU A 91 -10.599 -6.487 22.999 1.00 9.07 C +ATOM 764 N ARG A 92 -15.640 -6.518 23.208 1.00 8.92 N +ATOM 765 CA ARG A 92 -16.364 -5.305 22.874 1.00 9.11 C +ATOM 766 C ARG A 92 -15.744 -4.098 23.576 1.00 8.86 C +ATOM 767 O ARG A 92 -15.521 -4.123 24.786 1.00 8.64 O +ATOM 768 CB ARG A 92 -17.829 -5.429 23.276 1.00 9.36 C +ATOM 769 CG ARG A 92 -18.628 -4.166 23.006 1.00 9.89 C +ATOM 770 CD ARG A 92 -20.114 -4.360 23.228 1.00 10.50 C +ATOM 771 NE ARG A 92 -20.792 -3.068 23.211 1.00 11.22 N +ATOM 772 CZ ARG A 92 -22.058 -2.858 22.859 1.00 12.03 C +ATOM 773 NH1 ARG A 92 -22.848 -3.856 22.475 1.00 12.44 N +ATOM 774 NH2 ARG A 92 -22.533 -1.621 22.886 1.00 12.55 N +ATOM 775 N LEU A 93 -15.490 -3.047 22.801 1.00 8.65 N +ATOM 776 CA LEU A 93 -15.034 -1.759 23.317 1.00 8.55 C +ATOM 777 C LEU A 93 -16.098 -0.713 23.013 1.00 8.75 C +ATOM 778 O LEU A 93 -16.491 -0.551 21.861 1.00 8.49 O +ATOM 779 CB LEU A 93 -13.719 -1.345 22.655 1.00 8.48 C +ATOM 780 CG LEU A 93 -12.628 -2.415 22.600 1.00 8.42 C +ATOM 781 CD1 LEU A 93 -11.410 -1.874 21.862 1.00 8.38 C +ATOM 782 CD2 LEU A 93 -12.252 -2.890 23.992 1.00 8.45 C +ATOM 783 N ASN A 94 -16.568 -0.014 24.041 1.00 9.08 N +ATOM 784 CA ASN A 94 -17.490 1.104 23.851 1.00 9.51 C +ATOM 785 C ASN A 94 -16.738 2.418 23.764 1.00 9.71 C +ATOM 786 O ASN A 94 -15.699 2.601 24.401 1.00 9.77 O +ATOM 787 CB ASN A 94 -18.493 1.185 24.997 1.00 9.64 C +ATOM 788 CG ASN A 94 -19.449 0.010 25.023 1.00 9.89 C +ATOM 789 OD1 ASN A 94 -19.602 -0.718 24.036 1.00 10.18 O +ATOM 790 ND2 ASN A 94 -20.118 -0.172 26.154 1.00 10.08 N +ATOM 791 N PHE A 95 -17.283 3.345 22.984 1.00 10.18 N +ATOM 792 CA PHE A 95 -16.618 4.614 22.720 1.00 10.82 C +ATOM 793 C PHE A 95 -16.680 5.509 23.952 1.00 11.58 C +ATOM 794 O PHE A 95 -15.651 5.970 24.433 1.00 11.50 O +ATOM 795 CB PHE A 95 -17.267 5.294 21.510 1.00 10.66 C +ATOM 796 CG PHE A 95 -16.639 6.601 21.118 1.00 10.67 C +ATOM 797 CD1 PHE A 95 -15.259 6.777 21.140 1.00 10.64 C +ATOM 798 CD2 PHE A 95 -17.435 7.652 20.679 1.00 10.54 C +ATOM 799 CE1 PHE A 95 -14.692 7.986 20.761 1.00 10.61 C +ATOM 800 CE2 PHE A 95 -16.874 8.859 20.300 1.00 10.66 C +ATOM 801 CZ PHE A 95 -15.503 9.026 20.341 1.00 10.71 C +ATOM 802 N VAL A 96 -17.886 5.739 24.461 1.00 12.80 N +ATOM 803 CA VAL A 96 -18.076 6.595 25.632 1.00 13.64 C +ATOM 804 C VAL A 96 -18.694 5.800 26.775 1.00 14.43 C +ATOM 805 O VAL A 96 -19.687 5.091 26.589 1.00 14.57 O +ATOM 806 CB VAL A 96 -18.969 7.810 25.307 1.00 13.89 C +ATOM 807 CG1 VAL A 96 -19.166 8.679 26.544 1.00 14.16 C +ATOM 808 CG2 VAL A 96 -18.357 8.622 24.175 1.00 13.94 C +ATOM 809 N THR A 97 -18.084 5.908 27.951 1.00 15.23 N +ATOM 810 CA THR A 97 -18.617 5.308 29.165 1.00 16.42 C +ATOM 811 C THR A 97 -18.753 6.391 30.219 1.00 18.64 C +ATOM 812 O THR A 97 -17.777 7.065 30.557 1.00 18.98 O +ATOM 813 CB THR A 97 -17.704 4.189 29.689 1.00 16.04 C +ATOM 814 OG1 THR A 97 -17.569 3.189 28.674 1.00 15.27 O +ATOM 815 CG2 THR A 97 -18.285 3.554 30.962 1.00 15.84 C +ATOM 816 N ASN A 98 -19.973 6.561 30.715 1.00 21.46 N +ATOM 817 CA ASN A 98 -20.251 7.525 31.765 1.00 23.96 C +ATOM 818 C ASN A 98 -20.354 6.797 33.091 1.00 24.73 C +ATOM 819 O ASN A 98 -21.446 6.438 33.537 1.00 26.02 O +ATOM 820 CB ASN A 98 -21.535 8.293 31.460 1.00 25.15 C +ATOM 821 CG ASN A 98 -21.432 9.108 30.189 1.00 26.01 C +ATOM 822 OD1 ASN A 98 -20.456 9.832 29.978 1.00 27.61 O +ATOM 823 ND2 ASN A 98 -22.438 8.996 29.332 1.00 26.93 N +ATOM 824 N GLY A 99 -19.196 6.546 33.694 1.00 24.94 N +ATOM 825 CA GLY A 99 -19.133 6.030 35.051 1.00 25.09 C +ATOM 826 C GLY A 99 -19.207 7.211 35.997 1.00 25.10 C +ATOM 827 O GLY A 99 -20.019 8.123 35.812 1.00 25.31 O +ATOM 828 N SER A 100 -18.353 7.202 37.012 1.00 25.00 N +ATOM 829 CA SER A 100 -18.188 8.365 37.877 1.00 25.32 C +ATOM 830 C SER A 100 -17.610 9.525 37.070 1.00 24.82 C +ATOM 831 O SER A 100 -17.912 10.691 37.328 1.00 24.44 O +ATOM 832 CB SER A 100 -17.264 8.026 39.044 1.00 25.90 C +ATOM 833 OG SER A 100 -16.082 7.388 38.587 1.00 26.75 O +ATOM 834 N GLN A 101 -16.790 9.170 36.082 1.00 24.01 N +ATOM 835 CA GLN A 101 -16.156 10.107 35.174 1.00 24.05 C +ATOM 836 C GLN A 101 -16.511 9.708 33.740 1.00 22.47 C +ATOM 837 O GLN A 101 -16.948 8.585 33.494 1.00 21.75 O +ATOM 838 CB GLN A 101 -14.651 10.018 35.385 1.00 25.59 C +ATOM 839 CG GLN A 101 -13.860 11.180 34.841 1.00 26.74 C +ATOM 840 CD GLN A 101 -12.526 11.320 35.538 1.00 27.59 C +ATOM 841 OE1 GLN A 101 -11.725 10.384 35.572 1.00 28.30 O +ATOM 842 NE2 GLN A 101 -12.279 12.491 36.098 1.00 27.63 N +ATOM 843 N LYS A 102 -16.342 10.631 32.800 1.00 21.09 N +ATOM 844 CA LYS A 102 -16.515 10.317 31.386 1.00 20.51 C +ATOM 845 C LYS A 102 -15.219 9.714 30.859 1.00 18.15 C +ATOM 846 O LYS A 102 -14.159 10.327 30.981 1.00 18.27 O +ATOM 847 CB LYS A 102 -16.858 11.585 30.599 1.00 21.88 C +ATOM 848 CG LYS A 102 -17.142 11.365 29.117 1.00 23.27 C +ATOM 849 CD LYS A 102 -17.224 12.690 28.368 1.00 24.31 C +ATOM 850 CE LYS A 102 -17.111 12.503 26.860 1.00 24.79 C +ATOM 851 NZ LYS A 102 -16.656 13.738 26.153 1.00 25.11 N +ATOM 852 N ASN A 103 -15.306 8.507 30.302 1.00 15.71 N +ATOM 853 CA ASN A 103 -14.170 7.878 29.624 1.00 14.28 C +ATOM 854 C ASN A 103 -14.420 7.805 28.128 1.00 13.52 C +ATOM 855 O ASN A 103 -15.504 7.415 27.699 1.00 13.13 O +ATOM 856 CB ASN A 103 -13.926 6.463 30.138 1.00 13.97 C +ATOM 857 CG ASN A 103 -12.767 5.787 29.426 1.00 13.77 C +ATOM 858 OD1 ASN A 103 -11.606 6.054 29.728 1.00 13.40 O +ATOM 859 ND2 ASN A 103 -13.078 4.920 28.463 1.00 13.82 N +ATOM 860 N VAL A 104 -13.405 8.152 27.343 1.00 12.81 N +ATOM 861 CA VAL A 104 -13.485 8.064 25.888 1.00 12.40 C +ATOM 862 C VAL A 104 -12.451 7.077 25.374 1.00 11.64 C +ATOM 863 O VAL A 104 -11.248 7.260 25.571 1.00 11.81 O +ATOM 864 CB VAL A 104 -13.244 9.424 25.209 1.00 12.77 C +ATOM 865 CG1 VAL A 104 -13.296 9.285 23.690 1.00 12.79 C +ATOM 866 CG2 VAL A 104 -14.267 10.441 25.681 1.00 13.02 C +ATOM 867 N GLY A 105 -12.935 6.028 24.717 1.00 10.83 N +ATOM 868 CA GLY A 105 -12.072 5.084 24.024 1.00 10.17 C +ATOM 869 C GLY A 105 -11.278 4.195 24.955 1.00 9.50 C +ATOM 870 O GLY A 105 -11.403 4.258 26.182 1.00 9.26 O +ATOM 871 N SER A 106 -10.452 3.354 24.353 1.00 8.81 N +ATOM 872 CA SER A 106 -9.588 2.460 25.104 1.00 8.43 C +ATOM 873 C SER A 106 -8.549 1.858 24.177 1.00 7.99 C +ATOM 874 O SER A 106 -8.719 1.848 22.955 1.00 7.88 O +ATOM 875 CB SER A 106 -10.399 1.357 25.795 1.00 8.56 C +ATOM 876 OG SER A 106 -11.043 0.515 24.860 1.00 8.80 O +ATOM 877 N ARG A 107 -7.459 1.392 24.774 1.00 7.58 N +ATOM 878 CA ARG A 107 -6.459 0.598 24.080 1.00 7.43 C +ATOM 879 C ARG A 107 -6.146 -0.604 24.964 1.00 7.13 C +ATOM 880 O ARG A 107 -5.870 -0.443 26.150 1.00 7.06 O +ATOM 881 CB ARG A 107 -5.200 1.421 23.788 1.00 7.58 C +ATOM 882 CG ARG A 107 -4.106 0.617 23.106 1.00 7.80 C +ATOM 883 CD ARG A 107 -3.041 1.494 22.481 1.00 8.04 C +ATOM 884 NE ARG A 107 -2.231 2.204 23.479 1.00 8.17 N +ATOM 885 CZ ARG A 107 -2.123 3.528 23.595 1.00 8.44 C +ATOM 886 NH1 ARG A 107 -2.768 4.351 22.776 1.00 8.81 N +ATOM 887 NH2 ARG A 107 -1.337 4.044 24.536 1.00 8.51 N +ATOM 888 N THR A 108 -6.228 -1.802 24.389 1.00 6.90 N +ATOM 889 CA THR A 108 -5.991 -3.039 25.129 1.00 6.74 C +ATOM 890 C THR A 108 -4.985 -3.925 24.418 1.00 6.64 C +ATOM 891 O THR A 108 -4.760 -3.774 23.213 1.00 6.48 O +ATOM 892 CB THR A 108 -7.297 -3.835 25.335 1.00 6.77 C +ATOM 893 OG1 THR A 108 -7.774 -4.342 24.076 1.00 6.82 O +ATOM 894 CG2 THR A 108 -8.361 -2.952 25.966 1.00 6.78 C +ATOM 895 N TYR A 109 -4.404 -4.855 25.172 1.00 6.67 N +ATOM 896 CA TYR A 109 -3.419 -5.802 24.652 1.00 6.84 C +ATOM 897 C TYR A 109 -3.802 -7.221 25.022 1.00 7.16 C +ATOM 898 O TYR A 109 -4.345 -7.463 26.099 1.00 7.29 O +ATOM 899 CB TYR A 109 -2.036 -5.504 25.229 1.00 6.61 C +ATOM 900 CG TYR A 109 -1.672 -4.051 25.128 1.00 6.43 C +ATOM 901 CD1 TYR A 109 -1.455 -3.464 23.884 1.00 6.39 C +ATOM 902 CD2 TYR A 109 -1.575 -3.251 26.266 1.00 6.34 C +ATOM 903 CE1 TYR A 109 -1.147 -2.125 23.774 1.00 6.31 C +ATOM 904 CE2 TYR A 109 -1.256 -1.909 26.165 1.00 6.31 C +ATOM 905 CZ TYR A 109 -1.047 -1.351 24.915 1.00 6.31 C +ATOM 906 OH TYR A 109 -0.747 -0.014 24.802 1.00 6.30 O +ATOM 907 N LEU A 110 -3.499 -8.159 24.132 1.00 7.62 N +ATOM 908 CA LEU A 110 -3.726 -9.575 24.403 1.00 8.07 C +ATOM 909 C LEU A 110 -2.575 -10.151 25.230 1.00 8.49 C +ATOM 910 O LEU A 110 -1.405 -9.986 24.880 1.00 8.22 O +ATOM 911 CB LEU A 110 -3.869 -10.353 23.099 1.00 8.07 C +ATOM 912 CG LEU A 110 -4.062 -11.867 23.233 1.00 8.16 C +ATOM 913 CD1 LEU A 110 -5.418 -12.195 23.839 1.00 8.26 C +ATOM 914 CD2 LEU A 110 -3.895 -12.546 21.881 1.00 8.15 C +ATOM 915 N AMET A 111 -2.931 -10.851 26.307 0.25 9.01 N +ATOM 916 N BMET A 111 -2.914 -10.823 26.327 0.75 8.75 N +ATOM 917 CA AMET A 111 -1.964 -11.406 27.250 0.25 9.57 C +ATOM 918 CA BMET A 111 -1.916 -11.400 27.222 0.75 9.24 C +ATOM 919 C AMET A 111 -1.843 -12.922 27.129 0.25 10.08 C +ATOM 920 C BMET A 111 -1.832 -12.911 27.105 0.75 9.82 C +ATOM 921 O AMET A 111 -2.825 -13.610 26.845 0.25 10.14 O +ATOM 922 O BMET A 111 -2.827 -13.577 26.813 0.75 9.88 O +ATOM 923 CB AMET A 111 -2.392 -11.058 28.674 0.25 9.63 C +ATOM 924 CB BMET A 111 -2.248 -11.053 28.668 0.75 9.14 C +ATOM 925 CG AMET A 111 -2.464 -9.566 28.943 0.25 9.67 C +ATOM 926 CG BMET A 111 -2.414 -9.569 28.927 0.75 9.04 C +ATOM 927 SD AMET A 111 -0.835 -8.835 29.170 0.25 9.83 S +ATOM 928 SD BMET A 111 -2.288 -9.202 30.684 0.75 9.03 S +ATOM 929 CE AMET A 111 -0.471 -9.335 30.850 0.25 9.86 C +ATOM 930 CE BMET A 111 -0.508 -9.108 30.840 0.75 9.18 C +ATOM 931 N LYS A 112 -0.632 -13.426 27.359 1.00 10.60 N +ATOM 932 CA LYS A 112 -0.365 -14.867 27.459 1.00 11.96 C +ATOM 933 C LYS A 112 -0.632 -15.345 28.891 1.00 12.58 C +ATOM 934 O LYS A 112 -1.216 -16.413 29.109 1.00 12.94 O +ATOM 935 CB LYS A 112 1.103 -15.135 27.099 1.00 13.08 C +ATOM 936 CG LYS A 112 1.511 -16.598 27.091 1.00 14.38 C +ATOM 937 CD LYS A 112 2.921 -16.744 26.544 1.00 15.25 C +ATOM 938 CE LYS A 112 3.424 -18.178 26.608 1.00 16.23 C +ATOM 939 NZ LYS A 112 2.760 -19.075 25.620 1.00 16.92 N +ATOM 940 N ASP A 113 -0.156 -14.569 29.861 1.00 12.99 N +ATOM 941 CA ASP A 113 -0.454 -14.801 31.276 1.00 13.49 C +ATOM 942 C ASP A 113 -0.554 -13.426 31.940 1.00 13.57 C +ATOM 943 O ASP A 113 -0.428 -12.411 31.261 1.00 13.09 O +ATOM 944 CB ASP A 113 0.597 -15.714 31.932 1.00 13.90 C +ATOM 945 CG ASP A 113 2.020 -15.222 31.743 1.00 14.34 C +ATOM 946 OD1 ASP A 113 2.299 -14.046 32.040 1.00 14.26 O +ATOM 947 OD2 ASP A 113 2.882 -16.028 31.319 1.00 15.57 O +ATOM 948 N ASP A 114 -0.784 -13.373 33.248 1.00 13.67 N +ATOM 949 CA ASP A 114 -1.078 -12.090 33.896 1.00 13.86 C +ATOM 950 C ASP A 114 0.098 -11.092 33.923 1.00 13.06 C +ATOM 951 O ASP A 114 -0.107 -9.922 34.229 1.00 12.48 O +ATOM 952 CB ASP A 114 -1.657 -12.314 35.306 1.00 14.86 C +ATOM 953 CG ASP A 114 -3.097 -12.845 35.279 1.00 15.97 C +ATOM 954 OD1 ASP A 114 -3.917 -12.358 34.470 1.00 16.81 O +ATOM 955 OD2 ASP A 114 -3.421 -13.753 36.075 1.00 17.69 O +ATOM 956 N THR A 115 1.311 -11.541 33.595 1.00 12.26 N +ATOM 957 CA THR A 115 2.488 -10.663 33.577 1.00 12.11 C +ATOM 958 C THR A 115 3.223 -10.612 32.223 1.00 11.55 C +ATOM 959 O THR A 115 4.293 -10.009 32.122 1.00 11.45 O +ATOM 960 CB THR A 115 3.493 -11.069 34.677 1.00 12.51 C +ATOM 961 OG1 THR A 115 3.823 -12.453 34.529 1.00 12.85 O +ATOM 962 CG2 THR A 115 2.903 -10.824 36.059 1.00 12.70 C +ATOM 963 N HIS A 116 2.651 -11.223 31.184 1.00 10.88 N +ATOM 964 CA HIS A 116 3.273 -11.238 29.856 1.00 10.72 C +ATOM 965 C HIS A 116 2.268 -11.064 28.734 1.00 10.02 C +ATOM 966 O HIS A 116 1.224 -11.718 28.713 1.00 9.68 O +ATOM 967 CB HIS A 116 4.040 -12.543 29.633 1.00 11.35 C +ATOM 968 CG HIS A 116 5.153 -12.750 30.607 1.00 12.02 C +ATOM 969 ND1 HIS A 116 4.955 -13.299 31.855 1.00 12.55 N +ATOM 970 CD2 HIS A 116 6.470 -12.457 30.528 1.00 12.48 C +ATOM 971 CE1 HIS A 116 6.107 -13.346 32.499 1.00 12.69 C +ATOM 972 NE2 HIS A 116 7.043 -12.844 31.715 1.00 12.69 N +ATOM 973 N TYR A 117 2.597 -10.187 27.789 1.00 9.14 N +ATOM 974 CA TYR A 117 1.837 -10.086 26.552 1.00 8.77 C +ATOM 975 C TYR A 117 2.098 -11.328 25.710 1.00 8.92 C +ATOM 976 O TYR A 117 3.194 -11.888 25.735 1.00 8.98 O +ATOM 977 CB TYR A 117 2.250 -8.854 25.738 1.00 8.38 C +ATOM 978 CG TYR A 117 2.078 -7.535 26.457 1.00 8.03 C +ATOM 979 CD1 TYR A 117 0.822 -7.108 26.876 1.00 7.83 C +ATOM 980 CD2 TYR A 117 3.165 -6.703 26.691 1.00 7.79 C +ATOM 981 CE1 TYR A 117 0.652 -5.896 27.530 1.00 7.75 C +ATOM 982 CE2 TYR A 117 3.009 -5.487 27.342 1.00 7.65 C +ATOM 983 CZ TYR A 117 1.750 -5.092 27.761 1.00 7.67 C +ATOM 984 OH TYR A 117 1.591 -3.890 28.406 1.00 7.63 O +ATOM 985 N GLN A 118 1.085 -11.743 24.958 1.00 9.25 N +ATOM 986 CA GLN A 118 1.259 -12.743 23.914 1.00 9.74 C +ATOM 987 C GLN A 118 2.052 -12.101 22.784 1.00 9.74 C +ATOM 988 O GLN A 118 1.803 -10.957 22.426 1.00 9.36 O +ATOM 989 CB GLN A 118 -0.107 -13.192 23.398 1.00 10.24 C +ATOM 990 CG GLN A 118 -0.069 -14.186 22.250 1.00 10.82 C +ATOM 991 CD GLN A 118 0.464 -15.538 22.670 1.00 11.56 C +ATOM 992 OE1 GLN A 118 0.082 -16.074 23.716 1.00 12.65 O +ATOM 993 NE2 GLN A 118 1.346 -16.099 21.859 1.00 12.27 N +ATOM 994 N THR A 119 3.023 -12.818 22.234 1.00 10.02 N +ATOM 995 CA THR A 119 3.740 -12.318 21.058 1.00 10.45 C +ATOM 996 C THR A 119 3.459 -13.187 19.838 1.00 10.07 C +ATOM 997 O THR A 119 3.189 -14.379 19.960 1.00 10.05 O +ATOM 998 CB THR A 119 5.262 -12.209 21.287 1.00 11.00 C +ATOM 999 OG1 THR A 119 5.796 -13.495 21.604 1.00 12.08 O +ATOM 1000 CG2 THR A 119 5.563 -11.233 22.415 1.00 11.25 C +ATOM 1001 N PHE A 120 3.526 -12.563 18.666 1.00 9.76 N +ATOM 1002 CA PHE A 120 3.251 -13.206 17.392 1.00 9.75 C +ATOM 1003 C PHE A 120 4.368 -12.936 16.386 1.00 9.65 C +ATOM 1004 O PHE A 120 4.845 -11.802 16.255 1.00 9.83 O +ATOM 1005 CB PHE A 120 1.957 -12.653 16.796 1.00 9.71 C +ATOM 1006 CG PHE A 120 0.722 -12.972 17.592 1.00 9.83 C +ATOM 1007 CD1 PHE A 120 0.020 -14.150 17.369 1.00 10.02 C +ATOM 1008 CD2 PHE A 120 0.240 -12.082 18.541 1.00 9.90 C +ATOM 1009 CE1 PHE A 120 -1.124 -14.440 18.092 1.00 10.01 C +ATOM 1010 CE2 PHE A 120 -0.912 -12.364 19.259 1.00 10.00 C +ATOM 1011 CZ PHE A 120 -1.592 -13.545 19.040 1.00 10.00 C +ATOM 1012 N ASN A 121 4.775 -13.987 15.681 1.00 9.61 N +ATOM 1013 CA ASN A 121 5.586 -13.876 14.476 1.00 9.71 C +ATOM 1014 C ASN A 121 4.767 -14.530 13.372 1.00 9.67 C +ATOM 1015 O ASN A 121 4.684 -15.757 13.306 1.00 10.09 O +ATOM 1016 CB ASN A 121 6.919 -14.598 14.667 1.00 9.81 C +ATOM 1017 CG ASN A 121 7.751 -14.640 13.401 1.00 9.79 C +ATOM 1018 OD1 ASN A 121 7.267 -14.349 12.305 1.00 9.51 O +ATOM 1019 ND2 ASN A 121 9.022 -15.007 13.549 1.00 10.18 N +ATOM 1020 N ALEU A 122 4.185 -13.689 12.513 0.50 9.64 N +ATOM 1021 N BLEU A 122 4.150 -13.734 12.511 0.50 9.75 N +ATOM 1022 CA ALEU A 122 3.213 -14.105 11.497 0.50 9.56 C +ATOM 1023 CA BLEU A 122 3.234 -14.295 11.524 0.50 9.73 C +ATOM 1024 C ALEU A 122 3.810 -14.364 10.110 0.50 9.57 C +ATOM 1025 C BLEU A 122 3.808 -14.360 10.108 0.50 9.66 C +ATOM 1026 O ALEU A 122 3.065 -14.522 9.145 0.50 9.42 O +ATOM 1027 O BLEU A 122 3.059 -14.394 9.137 0.50 9.54 O +ATOM 1028 CB ALEU A 122 2.119 -13.039 11.350 0.50 9.56 C +ATOM 1029 CB BLEU A 122 1.900 -13.557 11.565 0.50 9.82 C +ATOM 1030 CG ALEU A 122 1.336 -12.627 12.601 0.50 9.49 C +ATOM 1031 CG BLEU A 122 1.196 -13.779 12.909 0.50 9.82 C +ATOM 1032 CD1ALEU A 122 0.301 -11.570 12.245 0.50 9.48 C +ATOM 1033 CD1BLEU A 122 -0.171 -13.119 12.948 0.50 9.79 C +ATOM 1034 CD2ALEU A 122 0.667 -13.830 13.250 0.50 9.50 C +ATOM 1035 CD2BLEU A 122 1.073 -15.263 13.218 0.50 9.84 C +ATOM 1036 N LEU A 123 5.135 -14.410 9.995 1.00 9.72 N +ATOM 1037 CA LEU A 123 5.768 -14.691 8.704 1.00 9.98 C +ATOM 1038 C LEU A 123 5.299 -16.060 8.204 1.00 10.46 C +ATOM 1039 O LEU A 123 5.326 -17.035 8.957 1.00 10.48 O +ATOM 1040 CB LEU A 123 7.291 -14.658 8.829 1.00 9.94 C +ATOM 1041 CG LEU A 123 7.858 -13.258 9.092 1.00 9.97 C +ATOM 1042 CD1 LEU A 123 9.307 -13.334 9.539 1.00 10.09 C +ATOM 1043 CD2 LEU A 123 7.724 -12.380 7.853 1.00 10.03 C +ATOM 1044 N ASN A 124 4.838 -16.113 6.955 1.00 11.08 N +ATOM 1045 CA ASN A 124 4.241 -17.328 6.368 1.00 11.61 C +ATOM 1046 C ASN A 124 2.968 -17.764 7.084 1.00 11.63 C +ATOM 1047 O ASN A 124 2.579 -18.927 7.023 1.00 11.90 O +ATOM 1048 CB ASN A 124 5.225 -18.505 6.368 1.00 12.04 C +ATOM 1049 CG ASN A 124 6.504 -18.201 5.638 1.00 12.67 C +ATOM 1050 OD1 ASN A 124 7.537 -17.944 6.259 1.00 14.01 O +ATOM 1051 ND2 ASN A 124 6.450 -18.234 4.313 1.00 12.89 N +ATOM 1052 N GLN A 125 2.316 -16.838 7.773 1.00 11.48 N +ATOM 1053 CA GLN A 125 1.076 -17.151 8.465 1.00 11.51 C +ATOM 1054 C GLN A 125 0.057 -16.086 8.140 1.00 10.72 C +ATOM 1055 O GLN A 125 0.369 -15.091 7.481 1.00 10.25 O +ATOM 1056 CB GLN A 125 1.300 -17.229 9.976 1.00 12.55 C +ATOM 1057 CG GLN A 125 2.291 -18.306 10.385 1.00 13.53 C +ATOM 1058 CD GLN A 125 2.097 -18.776 11.814 1.00 14.76 C +ATOM 1059 OE1 GLN A 125 1.050 -19.325 12.169 1.00 15.41 O +ATOM 1060 NE2 GLN A 125 3.109 -18.568 12.643 1.00 15.69 N +ATOM 1061 N GLU A 126 -1.167 -16.315 8.595 1.00 10.01 N +ATOM 1062 CA GLU A 126 -2.227 -15.340 8.448 1.00 9.66 C +ATOM 1063 C GLU A 126 -2.874 -15.090 9.794 1.00 9.05 C +ATOM 1064 O GLU A 126 -2.863 -15.956 10.671 1.00 8.90 O +ATOM 1065 CB GLU A 126 -3.262 -15.802 7.429 1.00 9.97 C +ATOM 1066 CG GLU A 126 -3.988 -17.089 7.782 1.00 10.20 C +ATOM 1067 CD GLU A 126 -4.751 -17.677 6.609 1.00 10.49 C +ATOM 1068 OE1 GLU A 126 -4.422 -17.360 5.441 1.00 10.89 O +ATOM 1069 OE2 GLU A 126 -5.688 -18.464 6.848 1.00 10.59 O +ATOM 1070 N PHE A 127 -3.400 -13.880 9.946 1.00 8.36 N +ATOM 1071 CA PHE A 127 -4.146 -13.471 11.125 1.00 7.93 C +ATOM 1072 C PHE A 127 -5.558 -13.159 10.665 1.00 7.65 C +ATOM 1073 O PHE A 127 -5.755 -12.404 9.713 1.00 7.64 O +ATOM 1074 CB PHE A 127 -3.512 -12.226 11.757 1.00 7.75 C +ATOM 1075 CG PHE A 127 -4.144 -11.811 13.061 1.00 7.67 C +ATOM 1076 CD1 PHE A 127 -5.287 -11.025 13.073 1.00 7.64 C +ATOM 1077 CD2 PHE A 127 -3.592 -12.202 14.276 1.00 7.65 C +ATOM 1078 CE1 PHE A 127 -5.879 -10.652 14.266 1.00 7.66 C +ATOM 1079 CE2 PHE A 127 -4.185 -11.827 15.473 1.00 7.62 C +ATOM 1080 CZ PHE A 127 -5.323 -11.046 15.466 1.00 7.64 C +ATOM 1081 N THR A 128 -6.540 -13.729 11.347 1.00 7.45 N +ATOM 1082 CA THR A 128 -7.927 -13.615 10.932 1.00 7.30 C +ATOM 1083 C THR A 128 -8.799 -13.287 12.128 1.00 7.05 C +ATOM 1084 O THR A 128 -8.574 -13.792 13.225 1.00 7.09 O +ATOM 1085 CB THR A 128 -8.384 -14.930 10.272 1.00 7.44 C +ATOM 1086 OG1 THR A 128 -7.657 -15.107 9.052 1.00 7.62 O +ATOM 1087 CG2 THR A 128 -9.868 -14.925 9.974 1.00 7.59 C +ATOM 1088 N PHE A 129 -9.786 -12.425 11.918 1.00 6.93 N +ATOM 1089 CA PHE A 129 -10.744 -12.108 12.968 1.00 6.92 C +ATOM 1090 C PHE A 129 -12.060 -11.684 12.350 1.00 7.07 C +ATOM 1091 O PHE A 129 -12.113 -11.326 11.177 1.00 6.99 O +ATOM 1092 CB PHE A 129 -10.215 -11.009 13.898 1.00 6.88 C +ATOM 1093 CG PHE A 129 -10.000 -9.687 13.218 1.00 6.77 C +ATOM 1094 CD1 PHE A 129 -8.887 -9.489 12.421 1.00 6.68 C +ATOM 1095 CD2 PHE A 129 -10.901 -8.644 13.369 1.00 6.71 C +ATOM 1096 CE1 PHE A 129 -8.671 -8.278 11.788 1.00 6.64 C +ATOM 1097 CE2 PHE A 129 -10.685 -7.431 12.741 1.00 6.73 C +ATOM 1098 CZ PHE A 129 -9.576 -7.252 11.945 1.00 6.68 C +ATOM 1099 N ASP A 130 -13.116 -11.751 13.151 1.00 7.35 N +ATOM 1100 CA ASP A 130 -14.415 -11.211 12.780 1.00 7.71 C +ATOM 1101 C ASP A 130 -14.566 -9.836 13.411 1.00 7.55 C +ATOM 1102 O ASP A 130 -14.088 -9.593 14.521 1.00 7.25 O +ATOM 1103 CB ASP A 130 -15.544 -12.115 13.276 1.00 8.14 C +ATOM 1104 CG ASP A 130 -15.590 -13.462 12.567 1.00 8.66 C +ATOM 1105 OD1 ASP A 130 -14.798 -13.703 11.632 1.00 9.03 O +ATOM 1106 OD2 ASP A 130 -16.432 -14.295 12.972 1.00 9.66 O +ATOM 1107 N VAL A 131 -15.250 -8.934 12.722 1.00 7.61 N +ATOM 1108 CA VAL A 131 -15.467 -7.613 13.280 1.00 7.82 C +ATOM 1109 C VAL A 131 -16.864 -7.097 12.971 1.00 7.99 C +ATOM 1110 O VAL A 131 -17.425 -7.376 11.903 1.00 8.10 O +ATOM 1111 CB VAL A 131 -14.376 -6.609 12.817 1.00 7.75 C +ATOM 1112 CG1 VAL A 131 -14.485 -6.321 11.322 1.00 7.80 C +ATOM 1113 CG2 VAL A 131 -14.438 -5.316 13.627 1.00 7.75 C +ATOM 1114 N AASP A 132 -17.433 -6.376 13.934 0.80 8.21 N +ATOM 1115 N BASP A 132 -17.416 -6.351 13.923 0.20 8.03 N +ATOM 1116 CA AASP A 132 -18.661 -5.622 13.738 0.80 8.32 C +ATOM 1117 CA BASP A 132 -18.655 -5.616 13.733 0.20 8.05 C +ATOM 1118 C AASP A 132 -18.286 -4.146 13.833 0.80 8.23 C +ATOM 1119 C BASP A 132 -18.323 -4.132 13.839 0.20 8.08 C +ATOM 1120 O AASP A 132 -17.930 -3.672 14.914 0.80 8.22 O +ATOM 1121 O BASP A 132 -18.037 -3.636 14.929 0.20 8.10 O +ATOM 1122 CB AASP A 132 -19.684 -6.001 14.812 0.80 8.62 C +ATOM 1123 CB BASP A 132 -19.674 -6.019 14.796 0.20 8.07 C +ATOM 1124 CG AASP A 132 -20.943 -5.163 14.750 0.80 8.85 C +ATOM 1125 CG BASP A 132 -21.007 -5.326 14.619 0.20 8.08 C +ATOM 1126 OD1AASP A 132 -21.161 -4.488 13.722 0.80 8.87 O +ATOM 1127 OD1BASP A 132 -21.012 -4.114 14.311 0.20 8.03 O +ATOM 1128 OD2AASP A 132 -21.721 -5.182 15.740 0.80 9.26 O +ATOM 1129 OD2BASP A 132 -22.050 -5.990 14.804 0.20 8.10 O +ATOM 1130 N VAL A 133 -18.341 -3.443 12.698 1.00 8.11 N +ATOM 1131 CA VAL A 133 -18.047 -1.997 12.622 1.00 8.09 C +ATOM 1132 C VAL A 133 -19.299 -1.176 12.319 1.00 8.11 C +ATOM 1133 O VAL A 133 -19.208 0.027 12.061 1.00 8.07 O +ATOM 1134 CB VAL A 133 -16.982 -1.676 11.546 1.00 8.10 C +ATOM 1135 CG1 VAL A 133 -15.675 -2.394 11.854 1.00 8.15 C +ATOM 1136 CG2 VAL A 133 -17.481 -2.015 10.144 1.00 8.12 C +ATOM 1137 N SER A 134 -20.461 -1.827 12.352 1.00 8.24 N +ATOM 1138 CA SER A 134 -21.729 -1.180 12.020 1.00 8.46 C +ATOM 1139 C SER A 134 -22.048 -0.003 12.936 1.00 8.45 C +ATOM 1140 O SER A 134 -22.745 0.926 12.531 1.00 8.66 O +ATOM 1141 CB SER A 134 -22.876 -2.204 12.038 1.00 8.59 C +ATOM 1142 OG SER A 134 -23.143 -2.670 13.347 1.00 9.03 O +ATOM 1143 N GLY A 135 -21.532 -0.044 14.163 1.00 8.39 N +ATOM 1144 CA GLY A 135 -21.721 1.028 15.128 1.00 8.38 C +ATOM 1145 C GLY A 135 -20.614 2.065 15.149 1.00 8.35 C +ATOM 1146 O GLY A 135 -20.522 2.822 16.104 1.00 8.72 O +ATOM 1147 N LEU A 136 -19.792 2.119 14.098 1.00 8.12 N +ATOM 1148 CA LEU A 136 -18.696 3.091 14.004 1.00 8.07 C +ATOM 1149 C LEU A 136 -18.926 4.084 12.864 1.00 8.25 C +ATOM 1150 O LEU A 136 -18.675 3.773 11.699 1.00 7.97 O +ATOM 1151 CB LEU A 136 -17.362 2.380 13.775 1.00 7.97 C +ATOM 1152 CG LEU A 136 -16.915 1.431 14.884 1.00 7.90 C +ATOM 1153 CD1 LEU A 136 -15.592 0.785 14.520 1.00 7.87 C +ATOM 1154 CD2 LEU A 136 -16.813 2.164 16.215 1.00 8.01 C +ATOM 1155 N PRO A 137 -19.385 5.296 13.195 1.00 8.54 N +ATOM 1156 CA PRO A 137 -19.593 6.297 12.155 1.00 8.90 C +ATOM 1157 C PRO A 137 -18.307 7.044 11.788 1.00 9.13 C +ATOM 1158 O PRO A 137 -17.216 6.686 12.258 1.00 8.98 O +ATOM 1159 CB PRO A 137 -20.611 7.237 12.797 1.00 8.94 C +ATOM 1160 CG PRO A 137 -20.297 7.173 14.250 1.00 8.97 C +ATOM 1161 CD PRO A 137 -19.805 5.781 14.522 1.00 8.78 C +ATOM 1162 N CYS A 138 -18.440 8.064 10.942 1.00 9.47 N +ATOM 1163 CA CYS A 138 -17.332 8.946 10.576 1.00 9.77 C +ATOM 1164 C CYS A 138 -16.601 9.437 11.814 1.00 9.41 C +ATOM 1165 O CYS A 138 -17.225 9.783 12.816 1.00 9.44 O +ATOM 1166 CB CYS A 138 -17.844 10.159 9.791 1.00 10.25 C +ATOM 1167 SG CYS A 138 -18.459 9.787 8.136 1.00 11.43 S +ATOM 1168 N GLY A 139 -15.273 9.445 11.749 1.00 9.04 N +ATOM 1169 CA GLY A 139 -14.458 9.970 12.837 1.00 8.90 C +ATOM 1170 C GLY A 139 -13.996 8.966 13.877 1.00 8.74 C +ATOM 1171 O GLY A 139 -13.133 9.290 14.694 1.00 8.79 O +ATOM 1172 N ALEU A 140 -14.564 7.765 13.872 0.50 8.68 N +ATOM 1173 N BLEU A 140 -14.587 7.769 13.858 0.50 8.49 N +ATOM 1174 CA ALEU A 140 -14.122 6.726 14.796 0.50 8.67 C +ATOM 1175 CA BLEU A 140 -14.209 6.671 14.753 0.50 8.37 C +ATOM 1176 C ALEU A 140 -13.203 5.738 14.107 0.50 8.40 C +ATOM 1177 C BLEU A 140 -13.182 5.756 14.096 0.50 8.23 C +ATOM 1178 O ALEU A 140 -13.195 5.622 12.886 0.50 8.23 O +ATOM 1179 O BLEU A 140 -13.085 5.704 12.873 0.50 8.10 O +ATOM 1180 CB ALEU A 140 -15.313 6.003 15.406 0.50 8.95 C +ATOM 1181 CB BLEU A 140 -15.441 5.841 15.117 0.50 8.43 C +ATOM 1182 CG ALEU A 140 -16.100 6.885 16.370 0.50 9.15 C +ATOM 1183 CG BLEU A 140 -16.217 6.244 16.373 0.50 8.40 C +ATOM 1184 CD1ALEU A 140 -16.997 7.831 15.596 0.50 9.22 C +ATOM 1185 CD1BLEU A 140 -15.356 6.046 17.607 0.50 8.35 C +ATOM 1186 CD2ALEU A 140 -16.901 6.039 17.338 0.50 9.23 C +ATOM 1187 CD2BLEU A 140 -16.697 7.683 16.295 0.50 8.41 C +ATOM 1188 N ASN A 141 -12.429 5.028 14.917 1.00 8.25 N +ATOM 1189 CA ASN A 141 -11.466 4.052 14.424 1.00 8.08 C +ATOM 1190 C ASN A 141 -11.408 2.918 15.424 1.00 7.75 C +ATOM 1191 O ASN A 141 -10.969 3.104 16.559 1.00 7.72 O +ATOM 1192 CB ASN A 141 -10.094 4.710 14.251 1.00 8.18 C +ATOM 1193 CG ASN A 141 -9.058 3.801 13.600 1.00 8.37 C +ATOM 1194 OD1 ASN A 141 -9.194 2.578 13.570 1.00 8.46 O +ATOM 1195 ND2 ASN A 141 -7.998 4.411 13.088 1.00 8.55 N +ATOM 1196 N GLY A 142 -11.909 1.761 15.007 1.00 7.34 N +ATOM 1197 CA GLY A 142 -11.678 0.512 15.706 1.00 7.12 C +ATOM 1198 C GLY A 142 -10.427 -0.071 15.100 1.00 6.95 C +ATOM 1199 O GLY A 142 -10.432 -0.504 13.945 1.00 7.16 O +ATOM 1200 N ALA A 143 -9.337 -0.033 15.853 1.00 6.74 N +ATOM 1201 CA ALA A 143 -8.059 -0.470 15.332 1.00 6.63 C +ATOM 1202 C ALA A 143 -7.641 -1.789 15.969 1.00 6.65 C +ATOM 1203 O ALA A 143 -7.750 -1.975 17.182 1.00 6.93 O +ATOM 1204 CB ALA A 143 -7.003 0.605 15.546 1.00 6.58 C +ATOM 1205 N LEU A 144 -7.192 -2.712 15.132 1.00 6.41 N +ATOM 1206 CA LEU A 144 -6.561 -3.936 15.586 1.00 6.31 C +ATOM 1207 C LEU A 144 -5.211 -3.957 14.903 1.00 6.16 C +ATOM 1208 O LEU A 144 -5.125 -3.866 13.683 1.00 5.99 O +ATOM 1209 CB LEU A 144 -7.413 -5.147 15.215 1.00 6.35 C +ATOM 1210 CG LEU A 144 -6.907 -6.519 15.669 1.00 6.46 C +ATOM 1211 CD1 LEU A 144 -8.067 -7.494 15.801 1.00 6.44 C +ATOM 1212 CD2 LEU A 144 -5.860 -7.070 14.709 1.00 6.51 C +ATOM 1213 N TYR A 145 -4.148 -4.035 15.691 1.00 6.12 N +ATOM 1214 CA TYR A 145 -2.817 -3.875 15.135 1.00 6.20 C +ATOM 1215 C TYR A 145 -1.750 -4.491 16.007 1.00 6.34 C +ATOM 1216 O TYR A 145 -2.035 -5.032 17.069 1.00 6.28 O +ATOM 1217 CB TYR A 145 -2.523 -2.395 14.844 1.00 6.21 C +ATOM 1218 CG TYR A 145 -2.518 -1.431 16.021 1.00 6.18 C +ATOM 1219 CD1 TYR A 145 -3.704 -0.985 16.598 1.00 6.19 C +ATOM 1220 CD2 TYR A 145 -1.327 -0.914 16.514 1.00 6.15 C +ATOM 1221 CE1 TYR A 145 -3.700 -0.073 17.642 1.00 6.21 C +ATOM 1222 CE2 TYR A 145 -1.315 0.007 17.553 1.00 6.17 C +ATOM 1223 CZ TYR A 145 -2.502 0.423 18.115 1.00 6.18 C +ATOM 1224 OH TYR A 145 -2.504 1.333 19.148 1.00 6.22 O +ATOM 1225 N MET A 146 -0.514 -4.429 15.530 1.00 6.65 N +ATOM 1226 CA MET A 146 0.584 -5.062 16.220 1.00 6.94 C +ATOM 1227 C MET A 146 1.778 -4.141 16.317 1.00 6.88 C +ATOM 1228 O MET A 146 2.093 -3.428 15.367 1.00 6.67 O +ATOM 1229 CB MET A 146 0.978 -6.335 15.494 1.00 7.35 C +ATOM 1230 CG MET A 146 -0.038 -7.441 15.664 1.00 7.69 C +ATOM 1231 SD MET A 146 0.512 -8.974 14.905 1.00 8.47 S +ATOM 1232 CE MET A 146 -0.764 -10.075 15.505 1.00 8.34 C +ATOM 1233 N VAL A 147 2.435 -4.186 17.475 1.00 6.83 N +ATOM 1234 CA VAL A 147 3.670 -3.443 17.716 1.00 6.98 C +ATOM 1235 C VAL A 147 4.603 -4.329 18.530 1.00 7.10 C +ATOM 1236 O VAL A 147 4.129 -5.101 19.366 1.00 6.88 O +ATOM 1237 CB VAL A 147 3.440 -2.111 18.476 1.00 6.96 C +ATOM 1238 CG1 VAL A 147 2.855 -1.056 17.554 1.00 6.95 C +ATOM 1239 CG2 VAL A 147 2.551 -2.297 19.700 1.00 6.97 C +ATOM 1240 N PRO A 148 5.926 -4.235 18.288 1.00 7.36 N +ATOM 1241 CA PRO A 148 6.873 -5.082 19.016 1.00 7.61 C +ATOM 1242 C PRO A 148 7.205 -4.543 20.402 1.00 7.87 C +ATOM 1243 O PRO A 148 8.354 -4.192 20.685 1.00 8.27 O +ATOM 1244 CB PRO A 148 8.121 -5.095 18.111 1.00 7.67 C +ATOM 1245 CG PRO A 148 7.769 -4.327 16.892 1.00 7.72 C +ATOM 1246 CD PRO A 148 6.602 -3.466 17.230 1.00 7.54 C +ATOM 1247 N MET A 149 6.194 -4.493 21.259 1.00 8.01 N +ATOM 1248 CA MET A 149 6.380 -4.168 22.670 1.00 8.17 C +ATOM 1249 C MET A 149 7.097 -5.316 23.374 1.00 8.28 C +ATOM 1250 O MET A 149 6.947 -6.476 22.993 1.00 8.47 O +ATOM 1251 CB MET A 149 5.023 -3.932 23.330 1.00 8.18 C +ATOM 1252 CG MET A 149 4.344 -2.646 22.887 1.00 8.22 C +ATOM 1253 SD MET A 149 2.566 -2.626 23.183 1.00 8.53 S +ATOM 1254 CE MET A 149 2.514 -2.739 24.964 1.00 8.41 C +ATOM 1255 N ALA A 150 7.882 -4.989 24.397 1.00 8.48 N +ATOM 1256 CA ALA A 150 8.534 -6.015 25.214 1.00 8.58 C +ATOM 1257 C ALA A 150 7.452 -6.878 25.861 1.00 8.71 C +ATOM 1258 O ALA A 150 6.476 -6.352 26.401 1.00 8.78 O +ATOM 1259 CB ALA A 150 9.409 -5.371 26.278 1.00 8.76 C +ATOM 1260 N ALA A 151 7.615 -8.197 25.809 1.00 8.83 N +ATOM 1261 CA ALA A 151 6.568 -9.108 26.275 1.00 8.89 C +ATOM 1262 C ALA A 151 6.256 -8.922 27.763 1.00 8.94 C +ATOM 1263 O ALA A 151 5.119 -9.097 28.191 1.00 8.69 O +ATOM 1264 CB ALA A 151 6.944 -10.553 25.979 1.00 9.06 C +ATOM 1265 N ASP A 152 7.266 -8.552 28.547 1.00 9.18 N +ATOM 1266 CA ASP A 152 7.075 -8.318 29.987 1.00 9.54 C +ATOM 1267 C ASP A 152 6.688 -6.876 30.351 1.00 9.64 C +ATOM 1268 O ASP A 152 6.599 -6.530 31.530 1.00 9.69 O +ATOM 1269 CB ASP A 152 8.327 -8.749 30.766 1.00 9.88 C +ATOM 1270 CG ASP A 152 9.544 -7.896 30.463 1.00 10.24 C +ATOM 1271 OD1 ASP A 152 9.502 -7.042 29.548 1.00 10.16 O +ATOM 1272 OD2 ASP A 152 10.567 -8.089 31.155 1.00 10.97 O +ATOM 1273 N GLY A 153 6.450 -6.036 29.348 1.00 9.69 N +ATOM 1274 CA GLY A 153 6.152 -4.627 29.573 1.00 9.85 C +ATOM 1275 C GLY A 153 7.347 -3.778 29.968 1.00 10.11 C +ATOM 1276 O GLY A 153 7.168 -2.628 30.365 1.00 10.45 O +ATOM 1277 N GLY A 154 8.556 -4.336 29.853 1.00 10.29 N +ATOM 1278 CA GLY A 154 9.802 -3.603 30.103 1.00 10.57 C +ATOM 1279 C GLY A 154 10.465 -3.876 31.441 1.00 10.85 C +ATOM 1280 O GLY A 154 11.541 -3.343 31.719 1.00 10.95 O +ATOM 1281 N VAL A 155 9.851 -4.709 32.277 1.00 11.37 N +ATOM 1282 CA VAL A 155 10.311 -4.843 33.666 1.00 11.91 C +ATOM 1283 C VAL A 155 11.756 -5.349 33.783 1.00 12.18 C +ATOM 1284 O VAL A 155 12.490 -4.904 34.663 1.00 12.13 O +ATOM 1285 CB VAL A 155 9.372 -5.721 34.539 1.00 12.18 C +ATOM 1286 CG1 VAL A 155 7.965 -5.141 34.595 1.00 12.10 C +ATOM 1287 CG2 VAL A 155 9.329 -7.159 34.058 1.00 12.61 C +ATOM 1288 N SER A 156 12.172 -6.245 32.887 1.00 12.48 N +ATOM 1289 CA SER A 156 13.486 -6.908 33.014 1.00 13.04 C +ATOM 1290 C SER A 156 14.712 -5.988 33.059 1.00 13.17 C +ATOM 1291 O SER A 156 15.715 -6.339 33.686 1.00 13.88 O +ATOM 1292 CB SER A 156 13.683 -7.944 31.903 1.00 13.26 C +ATOM 1293 OG SER A 156 13.818 -7.328 30.640 1.00 13.99 O +ATOM 1294 N AASN A 157 14.652 -4.833 32.405 0.50 12.93 N +ATOM 1295 N BASN A 157 14.622 -4.839 32.382 0.50 13.15 N +ATOM 1296 CA AASN A 157 15.768 -3.884 32.451 0.50 12.84 C +ATOM 1297 CA BASN A 157 15.723 -3.871 32.299 0.50 13.19 C +ATOM 1298 C AASN A 157 15.310 -2.464 32.740 0.50 12.43 C +ATOM 1299 C BASN A 157 15.373 -2.475 32.828 0.50 12.63 C +ATOM 1300 O AASN A 157 15.906 -1.504 32.252 0.50 12.58 O +ATOM 1301 O BASN A 157 16.141 -1.537 32.620 0.50 12.73 O +ATOM 1302 CB AASN A 157 16.550 -3.918 31.142 0.50 12.90 C +ATOM 1303 CB BASN A 157 16.194 -3.726 30.847 0.50 13.58 C +ATOM 1304 CG AASN A 157 15.704 -3.517 29.953 0.50 13.01 C +ATOM 1305 CG BASN A 157 16.621 -5.043 30.226 0.50 13.90 C +ATOM 1306 OD1AASN A 157 14.521 -3.200 30.097 0.50 13.03 O +ATOM 1307 OD1BASN A 157 17.011 -5.980 30.923 0.50 14.24 O +ATOM 1308 ND2AASN A 157 16.301 -3.538 28.771 0.50 13.28 N +ATOM 1309 ND2BASN A 157 16.559 -5.115 28.902 0.50 14.19 N +ATOM 1310 N GLU A 158 14.240 -2.340 33.521 1.00 12.01 N +ATOM 1311 CA GLU A 158 13.729 -1.039 33.956 1.00 11.50 C +ATOM 1312 C GLU A 158 13.414 -1.092 35.456 1.00 11.07 C +ATOM 1313 O GLU A 158 12.302 -1.451 35.852 1.00 10.65 O +ATOM 1314 CB GLU A 158 12.481 -0.669 33.149 1.00 11.22 C +ATOM 1315 CG GLU A 158 12.754 -0.505 31.654 1.00 11.03 C +ATOM 1316 CD GLU A 158 11.496 -0.356 30.816 1.00 11.10 C +ATOM 1317 OE1 GLU A 158 10.399 -0.254 31.395 1.00 10.90 O +ATOM 1318 OE2 GLU A 158 11.608 -0.347 29.569 1.00 11.19 O +ATOM 1319 N PRO A 159 14.401 -0.751 36.302 1.00 10.88 N +ATOM 1320 CA PRO A 159 14.253 -0.899 37.754 1.00 10.82 C +ATOM 1321 C PRO A 159 13.034 -0.212 38.365 1.00 10.63 C +ATOM 1322 O PRO A 159 12.498 -0.701 39.354 1.00 10.65 O +ATOM 1323 CB PRO A 159 15.545 -0.284 38.298 1.00 11.00 C +ATOM 1324 CG PRO A 159 16.537 -0.516 37.223 1.00 11.08 C +ATOM 1325 CD PRO A 159 15.776 -0.361 35.936 1.00 10.98 C +ATOM 1326 N ASN A 160 12.607 0.913 37.796 1.00 10.38 N +ATOM 1327 CA ASN A 160 11.455 1.638 38.336 1.00 10.38 C +ATOM 1328 C ASN A 160 10.129 1.249 37.699 1.00 10.05 C +ATOM 1329 O ASN A 160 9.108 1.876 37.976 1.00 10.11 O +ATOM 1330 CB ASN A 160 11.655 3.149 38.221 1.00 10.51 C +ATOM 1331 CG ASN A 160 12.776 3.660 39.100 1.00 10.78 C +ATOM 1332 OD1 ASN A 160 13.607 4.446 38.650 1.00 12.08 O +ATOM 1333 ND2 ASN A 160 12.790 3.242 40.355 1.00 10.73 N +ATOM 1334 N ASN A 161 10.152 0.230 36.841 1.00 9.76 N +ATOM 1335 CA ASN A 161 8.941 -0.333 36.252 1.00 9.64 C +ATOM 1336 C ASN A 161 8.635 -1.678 36.900 1.00 9.58 C +ATOM 1337 O ASN A 161 9.204 -2.700 36.524 1.00 9.75 O +ATOM 1338 CB ASN A 161 9.126 -0.496 34.744 1.00 9.54 C +ATOM 1339 CG ASN A 161 7.911 -1.101 34.059 1.00 9.48 C +ATOM 1340 OD1 ASN A 161 6.861 -1.303 34.674 1.00 9.31 O +ATOM 1341 ND2 ASN A 161 8.052 -1.389 32.771 1.00 9.51 N +ATOM 1342 N LYS A 162 7.758 -1.665 37.900 1.00 9.60 N +ATOM 1343 CA LYS A 162 7.235 -2.898 38.488 1.00 9.84 C +ATOM 1344 C LYS A 162 5.897 -3.301 37.867 1.00 9.29 C +ATOM 1345 O LYS A 162 5.543 -4.478 37.850 1.00 9.29 O +ATOM 1346 CB LYS A 162 7.056 -2.733 39.999 1.00 10.52 C +ATOM 1347 CG LYS A 162 8.343 -2.435 40.754 1.00 11.35 C +ATOM 1348 CD LYS A 162 9.287 -3.622 40.751 1.00 12.08 C +ATOM 1349 CE LYS A 162 10.420 -3.433 41.751 1.00 12.53 C +ATOM 1350 NZ LYS A 162 11.154 -2.152 41.563 1.00 12.97 N +ATOM 1351 N ALA A 163 5.149 -2.325 37.365 1.00 8.73 N +ATOM 1352 CA ALA A 163 3.798 -2.577 36.863 1.00 8.33 C +ATOM 1353 C ALA A 163 3.789 -3.460 35.604 1.00 8.11 C +ATOM 1354 O ALA A 163 3.009 -4.401 35.519 1.00 8.13 O +ATOM 1355 CB ALA A 163 3.076 -1.261 36.615 1.00 8.39 C +ATOM 1356 N GLY A 164 4.645 -3.147 34.634 1.00 7.86 N +ATOM 1357 CA GLY A 164 4.838 -4.001 33.460 1.00 7.70 C +ATOM 1358 C GLY A 164 3.594 -4.337 32.656 1.00 7.57 C +ATOM 1359 O GLY A 164 2.636 -3.564 32.612 1.00 7.35 O +ATOM 1360 N ALA A 165 3.623 -5.501 32.011 1.00 7.42 N +ATOM 1361 CA ALA A 165 2.516 -5.942 31.165 1.00 7.42 C +ATOM 1362 C ALA A 165 1.211 -6.105 31.944 1.00 7.45 C +ATOM 1363 O ALA A 165 0.135 -5.887 31.394 1.00 7.35 O +ATOM 1364 CB ALA A 165 2.876 -7.244 30.462 1.00 7.46 C +ATOM 1365 N GLN A 166 1.314 -6.480 33.218 1.00 7.52 N +ATOM 1366 CA GLN A 166 0.151 -6.661 34.078 1.00 7.78 C +ATOM 1367 C GLN A 166 -0.736 -5.416 34.128 1.00 7.39 C +ATOM 1368 O GLN A 166 -1.949 -5.531 34.320 1.00 7.28 O +ATOM 1369 CB GLN A 166 0.603 -7.031 35.493 1.00 8.25 C +ATOM 1370 CG GLN A 166 -0.536 -7.379 36.432 1.00 8.76 C +ATOM 1371 CD GLN A 166 -0.065 -7.759 37.818 1.00 9.38 C +ATOM 1372 OE1 GLN A 166 1.110 -7.613 38.162 1.00 9.95 O +ATOM 1373 NE2 GLN A 166 -0.988 -8.241 38.626 1.00 9.89 N +ATOM 1374 N TYR A 167 -0.129 -4.241 33.983 1.00 7.16 N +ATOM 1375 CA TYR A 167 -0.863 -2.974 33.970 1.00 7.01 C +ATOM 1376 C TYR A 167 -0.769 -2.239 32.634 1.00 6.88 C +ATOM 1377 O TYR A 167 -1.014 -1.037 32.565 1.00 6.76 O +ATOM 1378 CB TYR A 167 -0.404 -2.088 35.143 1.00 7.07 C +ATOM 1379 CG TYR A 167 -0.825 -2.690 36.455 1.00 7.12 C +ATOM 1380 CD1 TYR A 167 -0.080 -3.702 37.044 1.00 7.16 C +ATOM 1381 CD2 TYR A 167 -1.995 -2.285 37.087 1.00 7.22 C +ATOM 1382 CE1 TYR A 167 -0.484 -4.288 38.228 1.00 7.23 C +ATOM 1383 CE2 TYR A 167 -2.407 -2.872 38.268 1.00 7.24 C +ATOM 1384 CZ TYR A 167 -1.640 -3.869 38.840 1.00 7.26 C +ATOM 1385 OH TYR A 167 -2.047 -4.454 40.023 1.00 7.62 O +ATOM 1386 N GLY A 168 -0.436 -2.962 31.569 1.00 6.75 N +ATOM 1387 CA GLY A 168 -0.485 -2.400 30.225 1.00 6.71 C +ATOM 1388 C GLY A 168 0.572 -1.354 29.962 1.00 6.76 C +ATOM 1389 O GLY A 168 0.338 -0.402 29.226 1.00 6.58 O +ATOM 1390 N VAL A 169 1.747 -1.548 30.552 1.00 6.79 N +ATOM 1391 CA VAL A 169 2.885 -0.653 30.356 1.00 6.95 C +ATOM 1392 C VAL A 169 3.705 -1.123 29.151 1.00 7.02 C +ATOM 1393 O VAL A 169 3.719 -2.314 28.819 1.00 7.16 O +ATOM 1394 CB VAL A 169 3.773 -0.627 31.620 1.00 7.05 C +ATOM 1395 CG1 VAL A 169 4.985 0.275 31.434 1.00 7.11 C +ATOM 1396 CG2 VAL A 169 2.957 -0.190 32.830 1.00 7.04 C +ATOM 1397 N GLY A 170 4.376 -0.180 28.487 1.00 7.04 N +ATOM 1398 CA GLY A 170 5.343 -0.515 27.451 1.00 7.18 C +ATOM 1399 C GLY A 170 4.987 -0.099 26.038 1.00 7.16 C +ATOM 1400 O GLY A 170 5.717 -0.430 25.119 1.00 7.27 O +ATOM 1401 N TYR A 171 3.880 0.618 25.846 1.00 7.05 N +ATOM 1402 CA TYR A 171 3.442 0.971 24.491 1.00 7.08 C +ATOM 1403 C TYR A 171 4.470 1.804 23.745 1.00 7.18 C +ATOM 1404 O TYR A 171 5.151 2.651 24.331 1.00 7.18 O +ATOM 1405 CB TYR A 171 2.122 1.737 24.512 1.00 7.06 C +ATOM 1406 CG TYR A 171 1.515 1.961 23.135 1.00 6.97 C +ATOM 1407 CD1 TYR A 171 1.025 0.897 22.393 1.00 7.01 C +ATOM 1408 CD2 TYR A 171 1.429 3.235 22.586 1.00 7.02 C +ATOM 1409 CE1 TYR A 171 0.475 1.090 21.133 1.00 6.96 C +ATOM 1410 CE2 TYR A 171 0.866 3.442 21.340 1.00 6.99 C +ATOM 1411 CZ TYR A 171 0.388 2.363 20.616 1.00 6.96 C +ATOM 1412 OH TYR A 171 -0.161 2.562 19.365 1.00 7.10 O +ATOM 1413 N CYS A 172 4.548 1.542 22.444 1.00 7.32 N +ATOM 1414 CA CYS A 172 5.326 2.318 21.490 1.00 7.62 C +ATOM 1415 C CYS A 172 4.597 2.164 20.165 1.00 7.57 C +ATOM 1416 O CYS A 172 3.838 1.212 19.986 1.00 7.24 O +ATOM 1417 CB CYS A 172 6.750 1.764 21.378 1.00 7.84 C +ATOM 1418 SG CYS A 172 6.872 0.017 20.889 1.00 8.47 S +ATOM 1419 N ASP A 173 4.799 3.093 19.236 1.00 7.76 N +ATOM 1420 CA ASP A 173 4.327 2.888 17.864 1.00 8.06 C +ATOM 1421 C ASP A 173 5.075 3.789 16.883 1.00 8.20 C +ATOM 1422 O ASP A 173 6.016 4.488 17.280 1.00 7.93 O +ATOM 1423 CB ASP A 173 2.785 2.948 17.761 1.00 8.19 C +ATOM 1424 CG ASP A 173 2.212 4.346 17.835 1.00 8.48 C +ATOM 1425 OD1 ASP A 173 2.903 5.331 17.524 1.00 8.52 O +ATOM 1426 OD2 ASP A 173 1.012 4.454 18.187 1.00 8.86 O +ATOM 1427 N ASER A 174 4.665 3.768 15.616 0.70 8.34 N +ATOM 1428 N BSER A 174 4.684 3.758 15.612 0.30 8.43 N +ATOM 1429 CA ASER A 174 5.409 4.444 14.553 0.70 8.58 C +ATOM 1430 CA BSER A 174 5.430 4.456 14.565 0.30 8.69 C +ATOM 1431 C ASER A 174 5.187 5.961 14.533 0.70 8.92 C +ATOM 1432 C BSER A 174 5.169 5.964 14.513 0.30 9.01 C +ATOM 1433 O ASER A 174 5.831 6.668 13.758 0.70 8.87 O +ATOM 1434 O BSER A 174 5.761 6.665 13.692 0.30 9.00 O +ATOM 1435 CB ASER A 174 5.048 3.841 13.194 0.70 8.62 C +ATOM 1436 CB BSER A 174 5.142 3.819 13.208 0.30 8.70 C +ATOM 1437 OG ASER A 174 3.723 4.169 12.836 0.70 8.56 O +ATOM 1438 OG BSER A 174 5.784 2.561 13.115 0.30 8.66 O +ATOM 1439 N GLN A 175 4.289 6.455 15.383 1.00 9.36 N +ATOM 1440 CA GLN A 175 4.103 7.895 15.573 1.00 10.11 C +ATOM 1441 C GLN A 175 5.029 8.459 16.649 1.00 10.13 C +ATOM 1442 O GLN A 175 5.055 9.674 16.860 1.00 10.19 O +ATOM 1443 CB GLN A 175 2.657 8.213 15.968 1.00 10.81 C +ATOM 1444 CG GLN A 175 1.607 7.720 14.992 1.00 11.51 C +ATOM 1445 CD GLN A 175 1.852 8.187 13.572 1.00 12.15 C +ATOM 1446 OE1 GLN A 175 1.653 7.432 12.623 1.00 13.36 O +ATOM 1447 NE2 GLN A 175 2.294 9.428 13.421 1.00 12.56 N +ATOM 1448 N CYS A 176 5.775 7.592 17.333 1.00 10.33 N +ATOM 1449 CA CYS A 176 6.654 8.014 18.430 1.00 10.62 C +ATOM 1450 C CYS A 176 5.887 8.880 19.436 1.00 10.67 C +ATOM 1451 O CYS A 176 6.295 10.004 19.719 1.00 10.67 O +ATOM 1452 CB CYS A 176 7.872 8.768 17.882 1.00 10.86 C +ATOM 1453 SG CYS A 176 9.003 7.757 16.910 1.00 11.43 S +ATOM 1454 N PRO A 177 4.762 8.363 19.968 1.00 10.67 N +ATOM 1455 CA PRO A 177 3.866 9.186 20.777 1.00 10.84 C +ATOM 1456 C PRO A 177 4.541 9.793 21.997 1.00 11.10 C +ATOM 1457 O PRO A 177 5.231 9.097 22.746 1.00 11.03 O +ATOM 1458 CB PRO A 177 2.763 8.207 21.202 1.00 10.71 C +ATOM 1459 CG PRO A 177 3.354 6.852 21.027 1.00 10.82 C +ATOM 1460 CD PRO A 177 4.253 6.987 19.840 1.00 10.61 C +ATOM 1461 N ARG A 178 4.341 11.096 22.166 1.00 11.65 N +ATOM 1462 CA ARG A 178 4.834 11.812 23.329 1.00 12.00 C +ATOM 1463 C ARG A 178 3.746 12.038 24.393 1.00 11.95 C +ATOM 1464 O ARG A 178 4.040 12.578 25.461 1.00 11.69 O +ATOM 1465 CB ARG A 178 5.455 13.145 22.888 1.00 12.64 C +ATOM 1466 CG ARG A 178 6.678 12.997 21.984 1.00 13.20 C +ATOM 1467 CD ARG A 178 7.063 14.318 21.336 1.00 14.08 C +ATOM 1468 NE ARG A 178 7.351 15.339 22.339 1.00 14.98 N +ATOM 1469 CZ ARG A 178 7.454 16.644 22.096 1.00 15.63 C +ATOM 1470 NH1 ARG A 178 7.303 17.127 20.866 1.00 16.05 N +ATOM 1471 NH2 ARG A 178 7.725 17.475 23.097 1.00 16.08 N +ATOM 1472 N AASP A 179 2.510 11.611 24.127 0.50 11.97 N +ATOM 1473 N BASP A 179 2.508 11.626 24.104 0.50 12.02 N +ATOM 1474 CA AASP A 179 1.426 11.779 25.099 0.50 12.06 C +ATOM 1475 CA BASP A 179 1.413 11.757 25.067 0.50 12.15 C +ATOM 1476 C AASP A 179 1.411 10.689 26.179 0.50 11.93 C +ATOM 1477 C BASP A 179 1.313 10.570 26.034 0.50 12.08 C +ATOM 1478 O AASP A 179 0.562 10.706 27.077 0.50 11.99 O +ATOM 1479 O BASP A 179 0.282 10.374 26.674 0.50 12.56 O +ATOM 1480 CB AASP A 179 0.070 11.841 24.390 0.50 12.43 C +ATOM 1481 CB BASP A 179 0.068 12.003 24.358 0.50 12.48 C +ATOM 1482 CG AASP A 179 -0.424 10.482 23.951 0.50 12.68 C +ATOM 1483 CG BASP A 179 -0.170 11.082 23.168 0.50 12.61 C +ATOM 1484 OD1AASP A 179 0.414 9.613 23.637 0.50 13.14 O +ATOM 1485 OD1BASP A 179 0.767 10.391 22.724 0.50 12.73 O +ATOM 1486 OD2AASP A 179 -1.658 10.291 23.911 0.50 13.06 O +ATOM 1487 OD2BASP A 179 -1.317 11.070 22.663 0.50 13.02 O +ATOM 1488 N LEU A 180 2.377 9.775 26.123 1.00 11.90 N +ATOM 1489 CA LEU A 180 2.460 8.680 27.087 1.00 11.78 C +ATOM 1490 C LEU A 180 2.986 9.206 28.415 1.00 11.29 C +ATOM 1491 O LEU A 180 3.918 10.009 28.443 1.00 11.03 O +ATOM 1492 CB LEU A 180 3.381 7.578 26.561 1.00 11.98 C +ATOM 1493 CG LEU A 180 2.967 6.990 25.204 1.00 12.40 C +ATOM 1494 CD1 LEU A 180 4.015 5.999 24.729 1.00 12.63 C +ATOM 1495 CD2 LEU A 180 1.592 6.343 25.262 1.00 12.71 C +ATOM 1496 N LYS A 181 2.381 8.760 29.514 1.00 10.97 N +ATOM 1497 CA LYS A 181 2.800 9.185 30.846 1.00 11.06 C +ATOM 1498 C LYS A 181 4.058 8.467 31.294 1.00 10.72 C +ATOM 1499 O LYS A 181 4.858 9.029 32.039 1.00 10.15 O +ATOM 1500 CB LYS A 181 1.687 8.942 31.855 1.00 11.50 C +ATOM 1501 CG LYS A 181 0.466 9.791 31.580 1.00 12.03 C +ATOM 1502 CD LYS A 181 -0.764 9.236 32.272 1.00 12.58 C +ATOM 1503 CE LYS A 181 -2.018 9.780 31.626 1.00 12.80 C +ATOM 1504 NZ LYS A 181 -3.243 9.355 32.342 1.00 12.88 N +ATOM 1505 N PHE A 182 4.217 7.220 30.854 1.00 10.70 N +ATOM 1506 CA PHE A 182 5.409 6.437 31.145 1.00 10.73 C +ATOM 1507 C PHE A 182 6.041 5.871 29.890 1.00 10.66 C +ATOM 1508 O PHE A 182 5.348 5.309 29.041 1.00 10.70 O +ATOM 1509 CB PHE A 182 5.071 5.303 32.108 1.00 10.88 C +ATOM 1510 CG PHE A 182 4.842 5.777 33.500 1.00 10.91 C +ATOM 1511 CD1 PHE A 182 5.903 5.908 34.377 1.00 11.10 C +ATOM 1512 CD2 PHE A 182 3.576 6.148 33.919 1.00 11.15 C +ATOM 1513 CE1 PHE A 182 5.703 6.379 35.656 1.00 11.07 C +ATOM 1514 CE2 PHE A 182 3.368 6.616 35.199 1.00 11.14 C +ATOM 1515 CZ PHE A 182 4.435 6.741 36.070 1.00 11.21 C +ATOM 1516 N ILE A 183 7.361 6.021 29.790 1.00 10.63 N +ATOM 1517 CA ILE A 183 8.132 5.498 28.666 1.00 10.77 C +ATOM 1518 C ILE A 183 9.433 4.875 29.171 1.00 11.15 C +ATOM 1519 O ILE A 183 10.242 5.543 29.820 1.00 11.19 O +ATOM 1520 CB ILE A 183 8.473 6.595 27.633 1.00 10.70 C +ATOM 1521 CG1 ILE A 183 7.198 7.255 27.095 1.00 10.76 C +ATOM 1522 CG2 ILE A 183 9.288 6.006 26.486 1.00 10.69 C +ATOM 1523 CD1 ILE A 183 7.449 8.477 26.228 1.00 10.79 C +ATOM 1524 N ALA A 184 9.611 3.591 28.870 1.00 11.60 N +ATOM 1525 CA ALA A 184 10.829 2.852 29.197 1.00 11.80 C +ATOM 1526 C ALA A 184 11.237 2.956 30.668 1.00 11.91 C +ATOM 1527 O ALA A 184 12.417 3.102 30.978 1.00 12.22 O +ATOM 1528 CB ALA A 184 11.973 3.292 28.287 1.00 11.96 C +ATOM 1529 N GLY A 185 10.255 2.877 31.563 1.00 11.85 N +ATOM 1530 CA GLY A 185 10.515 2.813 33.002 1.00 11.90 C +ATOM 1531 C GLY A 185 10.761 4.151 33.683 1.00 11.84 C +ATOM 1532 O GLY A 185 11.231 4.192 34.823 1.00 12.43 O +ATOM 1533 N SER A 186 10.437 5.240 32.991 1.00 11.52 N +ATOM 1534 CA SER A 186 10.483 6.590 33.556 1.00 11.55 C +ATOM 1535 C SER A 186 9.166 7.279 33.255 1.00 11.07 C +ATOM 1536 O SER A 186 8.507 6.959 32.265 1.00 10.84 O +ATOM 1537 CB SER A 186 11.608 7.410 32.926 1.00 11.97 C +ATOM 1538 OG SER A 186 12.878 6.897 33.260 1.00 12.85 O +ATOM 1539 N ALA A 187 8.784 8.236 34.095 1.00 10.52 N +ATOM 1540 CA ALA A 187 7.658 9.095 33.761 1.00 10.43 C +ATOM 1541 C ALA A 187 8.064 10.059 32.651 1.00 10.45 C +ATOM 1542 O ALA A 187 9.238 10.167 32.305 1.00 10.67 O +ATOM 1543 CB ALA A 187 7.170 9.859 34.976 1.00 10.38 C +ATOM 1544 N ASN A 188 7.077 10.750 32.102 1.00 10.40 N +ATOM 1545 CA ASN A 188 7.287 11.710 31.023 1.00 10.57 C +ATOM 1546 C ASN A 188 6.849 13.115 31.460 1.00 11.04 C +ATOM 1547 O ASN A 188 6.396 13.923 30.651 1.00 11.51 O +ATOM 1548 CB ASN A 188 6.509 11.237 29.786 1.00 10.30 C +ATOM 1549 CG ASN A 188 7.034 11.822 28.482 1.00 10.08 C +ATOM 1550 OD1 ASN A 188 8.171 12.302 28.394 1.00 10.02 O +ATOM 1551 ND2 ASN A 188 6.200 11.776 27.453 1.00 9.94 N +ATOM 1552 N VAL A 189 7.000 13.398 32.752 1.00 11.35 N +ATOM 1553 CA VAL A 189 6.609 14.693 33.326 1.00 11.61 C +ATOM 1554 C VAL A 189 7.512 15.849 32.883 1.00 11.87 C +ATOM 1555 O VAL A 189 7.044 16.982 32.733 1.00 11.79 O +ATOM 1556 CB VAL A 189 6.548 14.633 34.879 1.00 11.62 C +ATOM 1557 CG1 VAL A 189 7.906 14.313 35.498 1.00 11.70 C +ATOM 1558 CG2 VAL A 189 6.007 15.931 35.455 1.00 11.61 C +ATOM 1559 N GLN A 190 8.796 15.567 32.677 1.00 12.20 N +ATOM 1560 CA GLN A 190 9.728 16.598 32.229 1.00 12.91 C +ATOM 1561 C GLN A 190 9.358 17.039 30.817 1.00 13.12 C +ATOM 1562 O GLN A 190 9.231 16.216 29.908 1.00 13.03 O +ATOM 1563 CB GLN A 190 11.166 16.094 32.286 1.00 13.26 C +ATOM 1564 CG GLN A 190 11.680 15.938 33.707 1.00 13.80 C +ATOM 1565 CD GLN A 190 13.079 15.375 33.763 1.00 14.44 C +ATOM 1566 OE1 GLN A 190 13.329 14.374 34.436 1.00 14.53 O +ATOM 1567 NE2 GLN A 190 14.003 16.006 33.044 1.00 14.98 N +ATOM 1568 N GLY A 191 9.153 18.340 30.650 1.00 13.44 N +ATOM 1569 CA GLY A 191 8.712 18.890 29.375 1.00 14.02 C +ATOM 1570 C GLY A 191 7.224 18.745 29.099 1.00 14.35 C +ATOM 1571 O GLY A 191 6.773 19.059 27.995 1.00 14.46 O +ATOM 1572 N TRP A 192 6.448 18.288 30.081 1.00 14.93 N +ATOM 1573 CA TRP A 192 5.012 18.093 29.876 1.00 15.51 C +ATOM 1574 C TRP A 192 4.303 19.422 29.662 1.00 16.83 C +ATOM 1575 O TRP A 192 4.479 20.359 30.440 1.00 17.29 O +ATOM 1576 CB TRP A 192 4.364 17.368 31.053 1.00 15.29 C +ATOM 1577 CG TRP A 192 2.952 16.913 30.777 1.00 14.87 C +ATOM 1578 CD1 TRP A 192 1.797 17.576 31.085 1.00 14.84 C +ATOM 1579 CD2 TRP A 192 2.556 15.692 30.139 1.00 14.70 C +ATOM 1580 NE1 TRP A 192 0.705 16.839 30.683 1.00 14.64 N +ATOM 1581 CE2 TRP A 192 1.145 15.679 30.101 1.00 14.68 C +ATOM 1582 CE3 TRP A 192 3.258 14.601 29.608 1.00 14.58 C +ATOM 1583 CZ2 TRP A 192 0.422 14.623 29.542 1.00 14.68 C +ATOM 1584 CZ3 TRP A 192 2.538 13.550 29.059 1.00 14.63 C +ATOM 1585 CH2 TRP A 192 1.133 13.574 29.028 1.00 14.58 C +ATOM 1586 N GLU A 193 3.515 19.493 28.597 1.00 18.38 N +ATOM 1587 CA GLU A 193 2.703 20.659 28.315 1.00 20.12 C +ATOM 1588 C GLU A 193 1.310 20.206 27.907 1.00 20.21 C +ATOM 1589 O GLU A 193 1.172 19.272 27.113 1.00 19.58 O +ATOM 1590 CB GLU A 193 3.333 21.489 27.195 1.00 21.59 C +ATOM 1591 CG GLU A 193 4.644 22.175 27.570 1.00 23.22 C +ATOM 1592 CD GLU A 193 4.492 23.255 28.634 1.00 24.78 C +ATOM 1593 OE1 GLU A 193 3.345 23.655 28.945 1.00 26.87 O +ATOM 1594 OE2 GLU A 193 5.528 23.711 29.167 1.00 26.80 O +ATOM 1595 N PRO A 194 0.267 20.851 28.458 1.00 20.53 N +ATOM 1596 CA PRO A 194 -1.089 20.617 27.971 1.00 21.54 C +ATOM 1597 C PRO A 194 -1.204 20.880 26.471 1.00 22.80 C +ATOM 1598 O PRO A 194 -0.604 21.830 25.965 1.00 23.49 O +ATOM 1599 CB PRO A 194 -1.915 21.638 28.755 1.00 21.13 C +ATOM 1600 CG PRO A 194 -1.175 21.798 30.034 1.00 20.85 C +ATOM 1601 CD PRO A 194 0.273 21.714 29.656 1.00 20.62 C +ATOM 1602 N ALA A 195 -1.957 20.037 25.773 1.00 24.71 N +ATOM 1603 CA ALA A 195 -2.142 20.178 24.327 1.00 26.41 C +ATOM 1604 C ALA A 195 -3.544 19.726 23.942 1.00 27.87 C +ATOM 1605 O ALA A 195 -3.947 18.601 24.242 1.00 28.71 O +ATOM 1606 CB ALA A 195 -1.097 19.371 23.574 1.00 26.39 C +ATOM 1607 N SER A 196 -4.277 20.617 23.280 1.00 29.81 N +ATOM 1608 CA SER A 196 -5.675 20.378 22.933 1.00 31.13 C +ATOM 1609 C SER A 196 -5.867 19.271 21.897 1.00 30.70 C +ATOM 1610 O SER A 196 -6.911 18.620 21.884 1.00 30.01 O +ATOM 1611 CB SER A 196 -6.307 21.663 22.402 1.00 32.82 C +ATOM 1612 OG SER A 196 -5.736 22.014 21.148 1.00 34.58 O +ATOM 1613 N ASN A 197 -4.869 19.067 21.036 1.00 30.00 N +ATOM 1614 CA ASN A 197 -4.979 18.091 19.944 1.00 30.05 C +ATOM 1615 C ASN A 197 -4.353 16.727 20.261 1.00 29.94 C +ATOM 1616 O ASN A 197 -3.935 16.004 19.356 1.00 29.69 O +ATOM 1617 CB ASN A 197 -4.420 18.674 18.632 1.00 30.24 C +ATOM 1618 CG ASN A 197 -2.938 18.993 18.700 1.00 30.50 C +ATOM 1619 OD1 ASN A 197 -2.324 18.980 19.769 1.00 30.46 O +ATOM 1620 ND2 ASN A 197 -2.355 19.292 17.544 1.00 30.80 N +ATOM 1621 N SER A 198 -4.318 16.377 21.546 1.00 30.09 N +ATOM 1622 CA SER A 198 -3.878 15.062 21.998 1.00 30.34 C +ATOM 1623 C SER A 198 -4.972 14.408 22.835 1.00 30.56 C +ATOM 1624 O SER A 198 -5.735 15.093 23.519 1.00 30.00 O +ATOM 1625 CB SER A 198 -2.599 15.190 22.819 1.00 30.72 C +ATOM 1626 OG SER A 198 -2.353 14.005 23.550 1.00 30.96 O +ATOM 1627 N GLY A 202 -2.001 15.914 26.955 1.00 17.41 N +ATOM 1628 CA GLY A 202 -0.735 16.643 26.950 1.00 17.04 C +ATOM 1629 C GLY A 202 0.371 15.909 26.225 1.00 16.96 C +ATOM 1630 O GLY A 202 0.175 14.796 25.738 1.00 17.18 O +ATOM 1631 N ALEU A 203 1.532 16.550 26.139 0.80 16.93 N +ATOM 1632 N BLEU A 203 1.547 16.533 26.195 0.20 16.51 N +ATOM 1633 CA ALEU A 203 2.694 15.997 25.455 0.80 17.10 C +ATOM 1634 CA BLEU A 203 2.693 16.045 25.435 0.20 16.23 C +ATOM 1635 C ALEU A 203 3.909 16.192 26.342 0.80 16.29 C +ATOM 1636 C BLEU A 203 3.966 16.225 26.260 0.20 15.83 C +ATOM 1637 O ALEU A 203 4.120 17.279 26.877 0.80 16.21 O +ATOM 1638 O BLEU A 203 4.288 17.346 26.655 0.20 15.85 O +ATOM 1639 CB ALEU A 203 2.931 16.715 24.126 0.80 17.63 C +ATOM 1640 CB BLEU A 203 2.815 16.850 24.140 0.20 16.23 C +ATOM 1641 CG ALEU A 203 1.792 16.690 23.105 0.80 18.22 C +ATOM 1642 CG BLEU A 203 3.560 16.209 22.972 0.20 16.25 C +ATOM 1643 CD1ALEU A 203 2.051 17.705 22.003 0.80 18.52 C +ATOM 1644 CD1BLEU A 203 2.658 15.210 22.265 0.20 16.21 C +ATOM 1645 CD2ALEU A 203 1.612 15.293 22.532 0.80 18.66 C +ATOM 1646 CD2BLEU A 203 4.044 17.274 21.999 0.20 16.28 C +ATOM 1647 N GLY A 204 4.694 15.136 26.505 1.00 15.42 N +ATOM 1648 CA GLY A 204 5.917 15.192 27.300 1.00 14.72 C +ATOM 1649 C GLY A 204 7.170 15.363 26.470 1.00 14.03 C +ATOM 1650 O GLY A 204 7.123 15.374 25.239 1.00 13.50 O +ATOM 1651 N GLY A 205 8.303 15.465 27.157 1.00 13.39 N +ATOM 1652 CA GLY A 205 9.591 15.638 26.509 1.00 13.43 C +ATOM 1653 C GLY A 205 10.030 14.497 25.606 1.00 13.24 C +ATOM 1654 O GLY A 205 10.743 14.722 24.632 1.00 13.76 O +ATOM 1655 N AASN A 206 9.599 13.276 25.913 0.50 13.08 N +ATOM 1656 N BASN A 206 9.625 13.270 25.944 0.50 13.08 N +ATOM 1657 CA AASN A 206 10.021 12.116 25.139 0.50 13.01 C +ATOM 1658 CA BASN A 206 10.063 12.074 25.224 0.50 13.01 C +ATOM 1659 C AASN A 206 8.883 11.351 24.515 0.50 12.10 C +ATOM 1660 C BASN A 206 8.903 11.359 24.524 0.50 12.10 C +ATOM 1661 O AASN A 206 7.732 11.457 24.941 0.50 11.74 O +ATOM 1662 O BASN A 206 7.746 11.511 24.918 0.50 11.73 O +ATOM 1663 CB AASN A 206 10.886 11.197 25.993 0.50 13.64 C +ATOM 1664 CB BASN A 206 10.766 11.100 26.181 0.50 13.60 C +ATOM 1665 CG AASN A 206 12.128 11.898 26.470 0.50 14.42 C +ATOM 1666 CG BASN A 206 11.582 11.809 27.254 0.50 14.43 C +ATOM 1667 OD1AASN A 206 13.235 11.653 25.990 0.50 14.65 O +ATOM 1668 OD1BASN A 206 11.572 11.410 28.410 0.50 14.64 O +ATOM 1669 ND2AASN A 206 11.942 12.808 27.404 0.50 15.60 N +ATOM 1670 ND2BASN A 206 12.290 12.858 26.878 0.50 15.65 N +ATOM 1671 N GLY A 207 9.233 10.597 23.479 1.00 11.47 N +ATOM 1672 CA GLY A 207 8.268 9.777 22.746 1.00 10.77 C +ATOM 1673 C GLY A 207 8.742 8.342 22.692 1.00 9.92 C +ATOM 1674 O GLY A 207 9.906 8.046 22.946 1.00 9.66 O +ATOM 1675 N SER A 208 7.827 7.445 22.343 1.00 9.14 N +ATOM 1676 CA SER A 208 8.083 6.008 22.397 1.00 8.87 C +ATOM 1677 C SER A 208 7.932 5.386 21.011 1.00 8.78 C +ATOM 1678 O SER A 208 6.815 5.148 20.558 1.00 8.67 O +ATOM 1679 CB SER A 208 7.107 5.361 23.379 1.00 8.83 C +ATOM 1680 OG SER A 208 7.391 3.990 23.557 1.00 8.77 O +ATOM 1681 N CYS A 209 9.061 5.100 20.365 1.00 8.78 N +ATOM 1682 CA CYS A 209 9.090 4.708 18.952 1.00 9.02 C +ATOM 1683 C CYS A 209 9.225 3.210 18.765 1.00 8.63 C +ATOM 1684 O CYS A 209 9.985 2.567 19.477 1.00 8.51 O +ATOM 1685 CB CYS A 209 10.292 5.348 18.253 1.00 9.58 C +ATOM 1686 SG CYS A 209 10.391 7.144 18.305 1.00 10.90 S +ATOM 1687 N CYS A 210 8.514 2.670 17.779 1.00 8.19 N +ATOM 1688 CA CYS A 210 8.792 1.322 17.274 1.00 7.99 C +ATOM 1689 C CYS A 210 8.068 1.100 15.956 1.00 7.68 C +ATOM 1690 O CYS A 210 7.289 1.950 15.521 1.00 7.42 O +ATOM 1691 CB CYS A 210 8.437 0.226 18.301 1.00 8.09 C +ATOM 1692 SG CYS A 210 6.719 0.110 18.836 1.00 8.36 S +ATOM 1693 N ALA A 211 8.343 -0.030 15.310 1.00 7.39 N +ATOM 1694 CA ALA A 211 7.627 -0.399 14.089 1.00 7.24 C +ATOM 1695 C ALA A 211 6.170 -0.695 14.437 1.00 7.20 C +ATOM 1696 O ALA A 211 5.827 -0.864 15.606 1.00 7.16 O +ATOM 1697 CB ALA A 211 8.278 -1.606 13.436 1.00 7.29 C +ATOM 1698 N GLU A 212 5.312 -0.733 13.426 1.00 7.02 N +ATOM 1699 CA GLU A 212 3.883 -0.868 13.672 1.00 7.21 C +ATOM 1700 C GLU A 212 3.201 -1.488 12.474 1.00 7.07 C +ATOM 1701 O GLU A 212 3.358 -1.016 11.358 1.00 6.89 O +ATOM 1702 CB GLU A 212 3.281 0.504 13.957 1.00 7.43 C +ATOM 1703 CG GLU A 212 1.786 0.496 14.240 1.00 7.73 C +ATOM 1704 CD GLU A 212 1.221 1.883 14.467 1.00 7.96 C +ATOM 1705 OE1 GLU A 212 1.993 2.863 14.565 1.00 8.15 O +ATOM 1706 OE2 GLU A 212 -0.020 1.995 14.564 1.00 8.54 O +ATOM 1707 N LEU A 213 2.432 -2.541 12.721 1.00 7.05 N +ATOM 1708 CA LEU A 213 1.671 -3.191 11.672 1.00 7.15 C +ATOM 1709 C LEU A 213 0.190 -2.946 11.898 1.00 7.06 C +ATOM 1710 O LEU A 213 -0.425 -3.606 12.728 1.00 6.87 O +ATOM 1711 CB LEU A 213 1.960 -4.683 11.670 1.00 7.44 C +ATOM 1712 CG LEU A 213 1.112 -5.507 10.705 1.00 7.71 C +ATOM 1713 CD1 LEU A 213 1.396 -5.128 9.260 1.00 7.82 C +ATOM 1714 CD2 LEU A 213 1.368 -6.984 10.933 1.00 7.87 C +ATOM 1715 N ASP A 214 -0.378 -1.990 11.175 1.00 6.90 N +ATOM 1716 CA ASP A 214 -1.804 -1.703 11.305 1.00 7.01 C +ATOM 1717 C ASP A 214 -2.597 -2.646 10.421 1.00 6.67 C +ATOM 1718 O ASP A 214 -2.921 -2.337 9.273 1.00 6.65 O +ATOM 1719 CB ASP A 214 -2.089 -0.242 10.996 1.00 7.28 C +ATOM 1720 CG ASP A 214 -1.401 0.685 11.968 1.00 7.67 C +ATOM 1721 OD1 ASP A 214 -1.418 0.382 13.186 1.00 8.13 O +ATOM 1722 OD2 ASP A 214 -0.834 1.694 11.522 1.00 8.40 O +ATOM 1723 N ILE A 215 -2.891 -3.816 10.977 1.00 6.36 N +ATOM 1724 CA ILE A 215 -3.672 -4.839 10.295 1.00 6.20 C +ATOM 1725 C ILE A 215 -5.032 -4.252 9.920 1.00 6.03 C +ATOM 1726 O ILE A 215 -5.530 -4.478 8.823 1.00 6.10 O +ATOM 1727 CB ILE A 215 -3.877 -6.097 11.179 1.00 6.27 C +ATOM 1728 CG1 ILE A 215 -2.540 -6.793 11.481 1.00 6.23 C +ATOM 1729 CG2 ILE A 215 -4.835 -7.085 10.519 1.00 6.31 C +ATOM 1730 CD1 ILE A 215 -2.642 -7.924 12.485 1.00 6.28 C +ATOM 1731 N TRP A 216 -5.615 -3.489 10.837 1.00 5.87 N +ATOM 1732 CA TRP A 216 -6.984 -3.020 10.683 1.00 5.84 C +ATOM 1733 C TRP A 216 -7.200 -1.678 11.355 1.00 5.92 C +ATOM 1734 O TRP A 216 -7.104 -1.567 12.573 1.00 5.87 O +ATOM 1735 CB TRP A 216 -7.925 -4.049 11.310 1.00 5.74 C +ATOM 1736 CG TRP A 216 -9.389 -3.796 11.112 1.00 5.68 C +ATOM 1737 CD1 TRP A 216 -10.292 -3.450 12.073 1.00 5.68 C +ATOM 1738 CD2 TRP A 216 -10.127 -3.900 9.886 1.00 5.68 C +ATOM 1739 NE1 TRP A 216 -11.545 -3.330 11.523 1.00 5.74 N +ATOM 1740 CE2 TRP A 216 -11.470 -3.593 10.182 1.00 5.64 C +ATOM 1741 CE3 TRP A 216 -9.782 -4.209 8.564 1.00 5.68 C +ATOM 1742 CZ2 TRP A 216 -12.466 -3.588 9.206 1.00 5.64 C +ATOM 1743 CZ3 TRP A 216 -10.781 -4.206 7.593 1.00 5.63 C +ATOM 1744 CH2 TRP A 216 -12.103 -3.897 7.925 1.00 5.63 C +ATOM 1745 N AGLU A 217 -7.489 -0.667 10.549 0.50 5.86 N +ATOM 1746 N BGLU A 217 -7.448 -0.650 10.547 0.50 6.05 N +ATOM 1747 CA AGLU A 217 -7.959 0.609 11.051 0.50 5.91 C +ATOM 1748 CA BGLU A 217 -7.921 0.647 11.028 0.50 6.21 C +ATOM 1749 C AGLU A 217 -9.185 0.953 10.244 0.50 5.93 C +ATOM 1750 C BGLU A 217 -9.187 0.921 10.237 0.50 6.10 C +ATOM 1751 O AGLU A 217 -9.108 1.117 9.026 0.50 5.91 O +ATOM 1752 O BGLU A 217 -9.135 1.001 9.010 0.50 6.05 O +ATOM 1753 CB AGLU A 217 -6.888 1.669 10.893 0.50 5.92 C +ATOM 1754 CB BGLU A 217 -6.895 1.747 10.757 0.50 6.46 C +ATOM 1755 CG AGLU A 217 -5.748 1.516 11.877 0.50 5.93 C +ATOM 1756 CG BGLU A 217 -5.483 1.438 11.225 0.50 6.73 C +ATOM 1757 CD AGLU A 217 -4.756 2.637 11.741 0.50 5.99 C +ATOM 1758 CD BGLU A 217 -5.147 2.051 12.563 0.50 6.98 C +ATOM 1759 OE1AGLU A 217 -3.914 2.572 10.827 0.50 6.13 O +ATOM 1760 OE1BGLU A 217 -5.869 2.980 12.992 0.50 7.22 O +ATOM 1761 OE2AGLU A 217 -4.838 3.582 12.542 0.50 6.08 O +ATOM 1762 OE2BGLU A 217 -4.141 1.619 13.175 0.50 7.34 O +ATOM 1763 N ALA A 218 -10.326 1.036 10.915 1.00 5.95 N +ATOM 1764 CA ALA A 218 -11.595 1.091 10.196 1.00 5.98 C +ATOM 1765 C ALA A 218 -12.779 1.584 10.991 1.00 6.07 C +ATOM 1766 O ALA A 218 -12.825 1.504 12.222 1.00 6.07 O +ATOM 1767 CB ALA A 218 -11.925 -0.291 9.643 1.00 5.99 C +ATOM 1768 N ASN A 219 -13.752 2.076 10.237 1.00 6.14 N +ATOM 1769 CA ASN A 219 -15.099 2.300 10.733 1.00 6.31 C +ATOM 1770 C ASN A 219 -16.060 1.764 9.675 1.00 6.54 C +ATOM 1771 O ASN A 219 -15.642 1.023 8.797 1.00 6.50 O +ATOM 1772 CB ASN A 219 -15.323 3.780 11.061 1.00 6.26 C +ATOM 1773 CG ASN A 219 -14.917 4.715 9.934 1.00 6.20 C +ATOM 1774 OD1 ASN A 219 -15.172 4.449 8.766 1.00 6.23 O +ATOM 1775 ND2 ASN A 219 -14.277 5.831 10.294 1.00 6.18 N +ATOM 1776 N SER A 220 -17.333 2.134 9.744 1.00 6.92 N +ATOM 1777 CA SER A 220 -18.304 1.662 8.759 1.00 7.25 C +ATOM 1778 C SER A 220 -18.132 2.262 7.354 1.00 7.27 C +ATOM 1779 O SER A 220 -18.744 1.768 6.405 1.00 7.53 O +ATOM 1780 CB SER A 220 -19.735 1.911 9.247 1.00 7.51 C +ATOM 1781 OG SER A 220 -20.020 3.287 9.336 1.00 7.97 O +ATOM 1782 N AILE A 221 -17.327 3.317 7.224 0.50 7.33 N +ATOM 1783 N BILE A 221 -17.303 3.296 7.229 0.50 7.30 N +ATOM 1784 CA AILE A 221 -17.137 3.995 5.944 0.50 7.37 C +ATOM 1785 CA BILE A 221 -17.138 4.021 5.977 0.50 7.33 C +ATOM 1786 C AILE A 221 -15.910 3.491 5.201 0.50 7.28 C +ATOM 1787 C BILE A 221 -15.906 3.568 5.196 0.50 7.25 C +ATOM 1788 O AILE A 221 -16.003 3.099 4.034 0.50 7.27 O +ATOM 1789 O BILE A 221 -15.991 3.293 3.995 0.50 7.21 O +ATOM 1790 CB AILE A 221 -16.984 5.512 6.127 0.50 7.51 C +ATOM 1791 CB BILE A 221 -17.032 5.529 6.253 0.50 7.44 C +ATOM 1792 CG1AILE A 221 -18.258 6.106 6.719 0.50 7.67 C +ATOM 1793 CG1BILE A 221 -18.253 5.999 7.053 0.50 7.56 C +ATOM 1794 CG2AILE A 221 -16.656 6.170 4.801 0.50 7.48 C +ATOM 1795 CG2BILE A 221 -16.889 6.294 4.950 0.50 7.41 C +ATOM 1796 CD1AILE A 221 -18.322 5.971 8.220 0.50 7.74 C +ATOM 1797 CD1BILE A 221 -19.578 5.656 6.409 0.50 7.63 C +ATOM 1798 N SER A 222 -14.760 3.517 5.874 1.00 7.20 N +ATOM 1799 CA SER A 222 -13.491 3.148 5.246 1.00 7.17 C +ATOM 1800 C SER A 222 -12.628 2.281 6.149 1.00 6.88 C +ATOM 1801 O SER A 222 -12.774 2.294 7.380 1.00 6.77 O +ATOM 1802 CB SER A 222 -12.705 4.406 4.875 1.00 7.36 C +ATOM 1803 OG SER A 222 -13.352 5.118 3.837 1.00 7.93 O +ATOM 1804 N ALA A 223 -11.719 1.547 5.515 1.00 6.58 N +ATOM 1805 CA ALA A 223 -10.762 0.693 6.208 1.00 6.51 C +ATOM 1806 C ALA A 223 -9.397 0.821 5.555 1.00 6.39 C +ATOM 1807 O ALA A 223 -9.296 1.021 4.341 1.00 6.51 O +ATOM 1808 CB ALA A 223 -11.226 -0.756 6.181 1.00 6.44 C +ATOM 1809 N ALA A 224 -8.346 0.693 6.356 1.00 6.30 N +ATOM 1810 CA ALA A 224 -6.988 0.714 5.838 1.00 6.18 C +ATOM 1811 C ALA A 224 -6.136 -0.375 6.485 1.00 6.12 C +ATOM 1812 O ALA A 224 -6.289 -0.696 7.669 1.00 6.06 O +ATOM 1813 CB ALA A 224 -6.354 2.075 6.051 1.00 6.15 C +ATOM 1814 N LEU A 225 -5.247 -0.937 5.670 1.00 5.98 N +ATOM 1815 CA LEU A 225 -4.230 -1.883 6.098 1.00 5.94 C +ATOM 1816 C LEU A 225 -2.893 -1.206 5.844 1.00 5.91 C +ATOM 1817 O LEU A 225 -2.607 -0.815 4.710 1.00 5.94 O +ATOM 1818 CB LEU A 225 -4.342 -3.159 5.270 1.00 6.00 C +ATOM 1819 CG LEU A 225 -3.165 -4.134 5.244 1.00 6.04 C +ATOM 1820 CD1 LEU A 225 -2.895 -4.689 6.630 1.00 6.08 C +ATOM 1821 CD2 LEU A 225 -3.452 -5.246 4.247 1.00 6.12 C +ATOM 1822 N THR A 226 -2.065 -1.089 6.880 1.00 5.84 N +ATOM 1823 CA THR A 226 -0.881 -0.231 6.800 1.00 5.86 C +ATOM 1824 C THR A 226 0.308 -0.703 7.644 1.00 5.81 C +ATOM 1825 O THR A 226 0.349 -0.469 8.847 1.00 5.80 O +ATOM 1826 CB THR A 226 -1.219 1.219 7.220 1.00 5.91 C +ATOM 1827 OG1 THR A 226 -2.417 1.659 6.567 1.00 6.06 O +ATOM 1828 CG2 THR A 226 -0.086 2.158 6.866 1.00 5.95 C +ATOM 1829 N PRO A 227 1.302 -1.342 7.010 1.00 5.97 N +ATOM 1830 CA PRO A 227 2.563 -1.538 7.727 1.00 5.99 C +ATOM 1831 C PRO A 227 3.377 -0.235 7.811 1.00 6.01 C +ATOM 1832 O PRO A 227 3.354 0.572 6.882 1.00 6.13 O +ATOM 1833 CB PRO A 227 3.281 -2.579 6.870 1.00 6.03 C +ATOM 1834 CG PRO A 227 2.751 -2.354 5.498 1.00 6.08 C +ATOM 1835 CD PRO A 227 1.305 -2.024 5.704 1.00 6.06 C +ATOM 1836 N HIS A 228 4.070 -0.046 8.931 1.00 6.05 N +ATOM 1837 CA HIS A 228 4.963 1.104 9.151 1.00 6.10 C +ATOM 1838 C HIS A 228 6.327 0.571 9.549 1.00 6.39 C +ATOM 1839 O HIS A 228 6.436 -0.229 10.484 1.00 6.56 O +ATOM 1840 CB HIS A 228 4.489 1.972 10.317 1.00 6.03 C +ATOM 1841 CG HIS A 228 3.161 2.635 10.121 1.00 5.98 C +ATOM 1842 ND1 HIS A 228 3.033 3.994 9.949 1.00 5.89 N +ATOM 1843 CD2 HIS A 228 1.901 2.142 10.151 1.00 5.89 C +ATOM 1844 CE1 HIS A 228 1.754 4.311 9.867 1.00 5.89 C +ATOM 1845 NE2 HIS A 228 1.046 3.204 9.984 1.00 5.86 N +ATOM 1846 N SER A 229 7.371 1.045 8.882 1.00 6.53 N +ATOM 1847 CA SER A 229 8.732 0.630 9.206 1.00 6.76 C +ATOM 1848 C SER A 229 9.366 1.496 10.307 1.00 6.96 C +ATOM 1849 O SER A 229 8.814 2.524 10.714 1.00 6.96 O +ATOM 1850 CB SER A 229 9.585 0.665 7.943 1.00 6.81 C +ATOM 1851 OG SER A 229 9.572 1.967 7.389 1.00 6.80 O +ATOM 1852 N ALA A 230 10.523 1.047 10.789 1.00 7.36 N +ATOM 1853 CA ALA A 230 11.321 1.778 11.775 1.00 7.69 C +ATOM 1854 C ALA A 230 12.781 1.334 11.709 1.00 8.02 C +ATOM 1855 O ALA A 230 13.071 0.161 11.477 1.00 7.99 O +ATOM 1856 CB ALA A 230 10.772 1.554 13.174 1.00 7.83 C +ATOM 1857 N ASP A 231 13.695 2.277 11.923 1.00 8.58 N +ATOM 1858 CA ASP A 231 15.130 1.974 11.927 1.00 9.00 C +ATOM 1859 C ASP A 231 15.463 0.882 12.939 1.00 9.19 C +ATOM 1860 O ASP A 231 16.211 -0.051 12.645 1.00 9.58 O +ATOM 1861 CB ASP A 231 15.946 3.219 12.278 1.00 9.27 C +ATOM 1862 CG ASP A 231 15.865 4.308 11.227 1.00 9.60 C +ATOM 1863 OD1 ASP A 231 15.435 4.047 10.082 1.00 9.96 O +ATOM 1864 OD2 ASP A 231 16.253 5.442 11.565 1.00 10.04 O +ATOM 1865 N THR A 232 14.921 1.030 14.143 1.00 9.35 N +ATOM 1866 CA THR A 232 14.995 0.008 15.174 1.00 9.43 C +ATOM 1867 C THR A 232 13.566 -0.431 15.436 1.00 9.55 C +ATOM 1868 O THR A 232 12.709 0.388 15.757 1.00 9.58 O +ATOM 1869 CB THR A 232 15.654 0.551 16.453 1.00 9.61 C +ATOM 1870 OG1 THR A 232 17.040 0.819 16.191 1.00 9.87 O +ATOM 1871 CG2 THR A 232 15.540 -0.451 17.597 1.00 9.61 C +ATOM 1872 N VAL A 233 13.302 -1.720 15.270 1.00 9.71 N +ATOM 1873 CA VAL A 233 11.908 -2.179 15.264 1.00 9.78 C +ATOM 1874 C VAL A 233 11.277 -2.203 16.648 1.00 9.93 C +ATOM 1875 O VAL A 233 10.074 -2.007 16.765 1.00 9.94 O +ATOM 1876 CB VAL A 233 11.723 -3.538 14.553 1.00 9.95 C +ATOM 1877 CG1 VAL A 233 12.201 -3.438 13.108 1.00 9.98 C +ATOM 1878 CG2 VAL A 233 12.420 -4.667 15.301 1.00 9.94 C +ATOM 1879 N THR A 234 12.085 -2.437 17.683 1.00 10.06 N +ATOM 1880 CA THR A 234 11.600 -2.447 19.063 1.00 10.43 C +ATOM 1881 C THR A 234 11.691 -1.047 19.664 1.00 10.57 C +ATOM 1882 O THR A 234 12.159 -0.113 19.009 1.00 10.46 O +ATOM 1883 CB THR A 234 12.403 -3.450 19.903 1.00 10.62 C +ATOM 1884 OG1 THR A 234 13.801 -3.211 19.704 1.00 11.41 O +ATOM 1885 CG2 THR A 234 12.065 -4.866 19.470 1.00 10.63 C +ATOM 1886 N GLN A 235 11.232 -0.897 20.905 1.00 11.02 N +ATOM 1887 CA GLN A 235 11.121 0.420 21.520 1.00 11.63 C +ATOM 1888 C GLN A 235 12.433 1.197 21.552 1.00 11.65 C +ATOM 1889 O GLN A 235 13.476 0.672 21.932 1.00 11.61 O +ATOM 1890 CB GLN A 235 10.584 0.315 22.949 1.00 12.32 C +ATOM 1891 CG GLN A 235 10.370 1.674 23.603 1.00 13.04 C +ATOM 1892 CD GLN A 235 9.944 1.573 25.052 1.00 13.63 C +ATOM 1893 OE1 GLN A 235 10.687 1.064 25.898 1.00 14.96 O +ATOM 1894 NE2 GLN A 235 8.754 2.066 25.351 1.00 13.81 N +ATOM 1895 N THR A 236 12.363 2.457 21.138 1.00 11.66 N +ATOM 1896 CA THR A 236 13.429 3.409 21.408 1.00 11.83 C +ATOM 1897 C THR A 236 12.784 4.683 21.925 1.00 12.01 C +ATOM 1898 O THR A 236 11.606 4.950 21.663 1.00 11.93 O +ATOM 1899 CB THR A 236 14.285 3.727 20.164 1.00 11.78 C +ATOM 1900 OG1 THR A 236 13.458 4.262 19.129 1.00 11.87 O +ATOM 1901 CG2 THR A 236 14.986 2.486 19.652 1.00 11.91 C +ATOM 1902 N VAL A 237 13.561 5.465 22.661 1.00 12.37 N +ATOM 1903 CA VAL A 237 13.083 6.713 23.235 1.00 12.80 C +ATOM 1904 C VAL A 237 13.636 7.879 22.425 1.00 13.17 C +ATOM 1905 O VAL A 237 14.836 7.927 22.150 1.00 13.51 O +ATOM 1906 CB VAL A 237 13.520 6.847 24.704 1.00 13.00 C +ATOM 1907 CG1 VAL A 237 12.987 8.137 25.307 1.00 13.14 C +ATOM 1908 CG2 VAL A 237 13.048 5.635 25.497 1.00 13.02 C +ATOM 1909 N CYS A 238 12.760 8.804 22.042 1.00 13.48 N +ATOM 1910 CA CYS A 238 13.170 9.971 21.261 1.00 13.88 C +ATOM 1911 C CYS A 238 12.978 11.253 22.051 1.00 14.76 C +ATOM 1912 O CYS A 238 12.232 11.288 23.025 1.00 14.81 O +ATOM 1913 CB CYS A 238 12.407 10.043 19.941 1.00 13.77 C +ATOM 1914 SG CYS A 238 10.621 10.109 20.137 1.00 13.46 S +ATOM 1915 N ASN A 239 13.658 12.300 21.595 1.00 15.82 N +ATOM 1916 CA ASN A 239 13.744 13.584 22.282 1.00 16.80 C +ATOM 1917 C ASN A 239 12.954 14.653 21.517 1.00 16.68 C +ATOM 1918 O ASN A 239 13.369 15.082 20.444 1.00 16.40 O +ATOM 1919 CB ASN A 239 15.233 13.970 22.404 1.00 17.82 C +ATOM 1920 CG ASN A 239 15.455 15.424 22.807 1.00 18.43 C +ATOM 1921 OD1 ASN A 239 14.658 16.021 23.535 1.00 19.53 O +ATOM 1922 ND2 ASN A 239 16.559 15.997 22.334 1.00 19.05 N +ATOM 1923 N GLY A 240 11.811 15.060 22.064 1.00 17.07 N +ATOM 1924 CA GLY A 240 11.039 16.193 21.540 1.00 17.49 C +ATOM 1925 C GLY A 240 10.711 16.178 20.053 1.00 18.29 C +ATOM 1926 O GLY A 240 10.174 15.201 19.533 1.00 17.12 O +ATOM 1927 N ASP A 241 11.039 17.265 19.359 1.00 19.24 N +ATOM 1928 CA ASP A 241 10.713 17.389 17.937 1.00 20.25 C +ATOM 1929 C ASP A 241 11.517 16.440 17.046 1.00 20.20 C +ATOM 1930 O ASP A 241 11.079 16.121 15.940 1.00 20.28 O +ATOM 1931 CB ASP A 241 10.877 18.839 17.466 1.00 21.41 C +ATOM 1932 CG ASP A 241 9.735 19.729 17.924 1.00 22.59 C +ATOM 1933 OD1 ASP A 241 8.568 19.428 17.582 1.00 24.18 O +ATOM 1934 OD2 ASP A 241 10.001 20.735 18.620 1.00 23.72 O +ATOM 1935 N ASP A 242 12.672 15.980 17.529 1.00 19.83 N +ATOM 1936 CA ASP A 242 13.461 14.969 16.812 1.00 19.68 C +ATOM 1937 C ASP A 242 12.716 13.641 16.682 1.00 17.91 C +ATOM 1938 O ASP A 242 13.082 12.808 15.857 1.00 17.79 O +ATOM 1939 CB ASP A 242 14.810 14.721 17.497 1.00 21.31 C +ATOM 1940 CG ASP A 242 15.725 15.932 17.461 1.00 22.90 C +ATOM 1941 OD1 ASP A 242 15.399 16.928 16.775 1.00 24.99 O +ATOM 1942 OD2 ASP A 242 16.779 15.882 18.131 1.00 25.69 O +ATOM 1943 N CYS A 243 11.687 13.445 17.509 1.00 15.97 N +ATOM 1944 CA CYS A 243 10.824 12.270 17.423 1.00 14.89 C +ATOM 1945 C CYS A 243 10.207 12.061 16.048 1.00 14.98 C +ATOM 1946 O CYS A 243 10.047 10.929 15.610 1.00 14.22 O +ATOM 1947 CB CYS A 243 9.686 12.372 18.444 1.00 14.18 C +ATOM 1948 SG CYS A 243 10.202 12.092 20.151 1.00 13.26 S +ATOM 1949 N GLY A 244 9.841 13.153 15.383 1.00 15.22 N +ATOM 1950 CA GLY A 244 9.031 13.066 14.180 1.00 15.81 C +ATOM 1951 C GLY A 244 7.639 12.620 14.578 1.00 16.47 C +ATOM 1952 O GLY A 244 7.287 12.645 15.757 1.00 16.15 O +ATOM 1953 N GLY A 245 6.854 12.192 13.600 1.00 17.62 N +ATOM 1954 CA GLY A 245 5.506 11.713 13.865 1.00 19.10 C +ATOM 1955 C GLY A 245 4.521 12.844 14.071 1.00 21.15 C +ATOM 1956 O GLY A 245 4.815 14.004 13.781 1.00 20.86 O +ATOM 1957 N THR A 246 3.353 12.496 14.603 1.00 24.10 N +ATOM 1958 CA THR A 246 2.206 13.406 14.647 1.00 27.04 C +ATOM 1959 C THR A 246 2.436 14.681 15.475 1.00 29.01 C +ATOM 1960 O THR A 246 2.011 15.764 15.063 1.00 29.83 O +ATOM 1961 CB THR A 246 0.939 12.660 15.128 1.00 27.46 C +ATOM 1962 OG1 THR A 246 0.571 11.675 14.153 1.00 27.97 O +ATOM 1963 CG2 THR A 246 -0.231 13.614 15.326 1.00 27.62 C +ATOM 1964 N ATYR A 247 3.146 14.542 16.578 0.60 30.32 N +ATOM 1965 N BTYR A 247 3.103 14.542 16.620 0.40 29.93 N +ATOM 1966 CA ATYR A 247 3.452 15.704 17.423 0.60 31.52 C +ATOM 1967 CA BTYR A 247 3.365 15.669 17.521 0.40 30.84 C +ATOM 1968 C ATYR A 247 4.882 16.105 17.359 0.60 31.31 C +ATOM 1969 C BTYR A 247 4.801 16.171 17.393 0.40 30.89 C +ATOM 1970 O ATYR A 247 5.546 16.283 18.379 0.60 31.65 O +ATOM 1971 O BTYR A 247 5.564 16.145 18.361 0.40 31.15 O +ATOM 1972 CB ATYR A 247 3.038 15.470 18.878 0.60 32.16 C +ATOM 1973 CB BTYR A 247 3.097 15.265 18.972 0.40 31.18 C +ATOM 1974 CG ATYR A 247 1.646 15.085 18.987 0.60 33.03 C +ATOM 1975 CG BTYR A 247 1.762 14.586 19.184 0.40 31.61 C +ATOM 1976 CD1ATYR A 247 0.647 15.974 18.588 0.60 33.28 C +ATOM 1977 CD1BTYR A 247 0.577 15.207 18.807 0.40 32.00 C +ATOM 1978 CD2ATYR A 247 1.293 13.802 19.401 0.60 33.41 C +ATOM 1979 CD2BTYR A 247 1.686 13.330 19.771 0.40 31.71 C +ATOM 1980 CE1ATYR A 247 -0.663 15.630 18.620 0.60 33.43 C +ATOM 1981 CE1BTYR A 247 -0.644 14.591 19.000 0.40 32.21 C +ATOM 1982 CE2ATYR A 247 -0.016 13.469 19.415 0.60 33.75 C +ATOM 1983 CE2BTYR A 247 0.469 12.706 19.969 0.40 31.97 C +ATOM 1984 CZ ATYR A 247 -0.982 14.401 19.012 0.60 33.81 C +ATOM 1985 CZ BTYR A 247 -0.693 13.341 19.582 0.40 32.28 C +ATOM 1986 OH ATYR A 247 -2.294 14.132 19.008 0.60 34.02 O +ATOM 1987 OH BTYR A 247 -1.909 12.726 19.777 0.40 32.46 O +ATOM 1988 N SER A 248 5.155 16.628 16.195 1.00 30.90 N +ATOM 1989 CA SER A 248 6.483 17.164 15.914 1.00 30.44 C +ATOM 1990 C SER A 248 6.357 18.222 14.826 1.00 30.27 C +ATOM 1991 O SER A 248 5.455 18.151 13.989 1.00 30.55 O +ATOM 1992 CB SER A 248 7.420 16.049 15.451 1.00 30.34 C +ATOM 1993 OG SER A 248 8.640 16.574 14.959 1.00 29.99 O +ATOM 1994 N ASN A 249 7.256 19.203 14.842 1.00 29.85 N +ATOM 1995 CA ASN A 249 7.243 20.261 13.827 1.00 29.63 C +ATOM 1996 C ASN A 249 7.714 19.771 12.450 1.00 27.69 C +ATOM 1997 O ASN A 249 7.376 20.375 11.431 1.00 28.21 O +ATOM 1998 CB ASN A 249 8.040 21.496 14.287 1.00 30.65 C +ATOM 1999 CG ASN A 249 9.511 21.204 14.538 1.00 31.72 C +ATOM 2000 OD1 ASN A 249 9.983 20.080 14.359 1.00 32.77 O +ATOM 2001 ND2 ASN A 249 10.246 22.228 14.964 1.00 32.71 N +ATOM 2002 N ASP A 250 8.493 18.686 12.431 1.00 25.24 N +ATOM 2003 CA ASP A 250 8.863 18.005 11.190 1.00 23.16 C +ATOM 2004 C ASP A 250 8.497 16.525 11.304 1.00 20.70 C +ATOM 2005 O ASP A 250 9.228 15.724 11.887 1.00 19.50 O +ATOM 2006 CB ASP A 250 10.355 18.171 10.881 1.00 24.56 C +ATOM 2007 CG ASP A 250 10.730 17.673 9.483 1.00 25.45 C +ATOM 2008 OD1 ASP A 250 9.921 16.968 8.830 1.00 26.05 O +ATOM 2009 OD2 ASP A 250 11.853 17.986 9.035 1.00 27.72 O +ATOM 2010 N ARG A 251 7.354 16.184 10.723 1.00 18.32 N +ATOM 2011 CA ARG A 251 6.786 14.840 10.792 1.00 16.87 C +ATOM 2012 C ARG A 251 7.745 13.726 10.374 1.00 15.53 C +ATOM 2013 O ARG A 251 7.706 12.628 10.934 1.00 14.33 O +ATOM 2014 CB ARG A 251 5.544 14.796 9.907 1.00 16.96 C +ATOM 2015 CG ARG A 251 4.778 13.491 9.928 1.00 17.07 C +ATOM 2016 CD ARG A 251 3.614 13.552 8.956 1.00 16.83 C +ATOM 2017 NE ARG A 251 2.868 12.300 8.952 1.00 16.66 N +ATOM 2018 CZ ARG A 251 2.004 11.926 9.893 1.00 16.76 C +ATOM 2019 NH1 ARG A 251 1.751 12.707 10.945 1.00 17.34 N +ATOM 2020 NH2 ARG A 251 1.393 10.753 9.790 1.00 16.63 N +ATOM 2021 N TYR A 252 8.599 14.004 9.394 1.00 14.66 N +ATOM 2022 CA TYR A 252 9.454 12.980 8.809 1.00 14.48 C +ATOM 2023 C TYR A 252 10.909 13.012 9.289 1.00 14.23 C +ATOM 2024 O TYR A 252 11.758 12.347 8.705 1.00 14.49 O +ATOM 2025 CB TYR A 252 9.397 13.105 7.286 1.00 14.56 C +ATOM 2026 CG TYR A 252 7.994 12.988 6.743 1.00 14.83 C +ATOM 2027 CD1 TYR A 252 7.260 11.822 6.921 1.00 14.80 C +ATOM 2028 CD2 TYR A 252 7.395 14.041 6.060 1.00 15.12 C +ATOM 2029 CE1 TYR A 252 5.973 11.704 6.430 1.00 15.28 C +ATOM 2030 CE2 TYR A 252 6.107 13.931 5.567 1.00 15.45 C +ATOM 2031 CZ TYR A 252 5.403 12.760 5.751 1.00 15.51 C +ATOM 2032 OH TYR A 252 4.125 12.651 5.258 1.00 16.23 O +ATOM 2033 N SER A 253 11.180 13.733 10.377 1.00 14.22 N +ATOM 2034 CA SER A 253 12.553 13.920 10.859 1.00 14.11 C +ATOM 2035 C SER A 253 13.045 12.824 11.810 1.00 13.56 C +ATOM 2036 O SER A 253 14.204 12.851 12.223 1.00 13.92 O +ATOM 2037 CB SER A 253 12.691 15.282 11.551 1.00 14.58 C +ATOM 2038 OG SER A 253 11.900 15.358 12.723 1.00 15.22 O +ATOM 2039 N GLY A 254 12.179 11.866 12.151 1.00 12.35 N +ATOM 2040 CA GLY A 254 12.510 10.829 13.134 1.00 11.56 C +ATOM 2041 C GLY A 254 13.002 9.517 12.549 1.00 10.88 C +ATOM 2042 O GLY A 254 13.351 9.432 11.377 1.00 10.75 O +ATOM 2043 N THR A 255 13.011 8.478 13.378 1.00 10.23 N +ATOM 2044 CA THR A 255 13.571 7.184 12.998 1.00 9.98 C +ATOM 2045 C THR A 255 12.510 6.163 12.581 1.00 9.57 C +ATOM 2046 O THR A 255 12.843 5.011 12.282 1.00 9.35 O +ATOM 2047 CB THR A 255 14.355 6.586 14.167 1.00 10.16 C +ATOM 2048 OG1 THR A 255 13.473 6.411 15.278 1.00 10.56 O +ATOM 2049 CG2 THR A 255 15.500 7.509 14.565 1.00 10.35 C +ATOM 2050 N THR A 256 11.244 6.577 12.591 1.00 9.22 N +ATOM 2051 CA THR A 256 10.143 5.710 12.181 1.00 9.05 C +ATOM 2052 C THR A 256 9.402 6.287 10.986 1.00 8.80 C +ATOM 2053 O THR A 256 9.559 7.458 10.638 1.00 8.90 O +ATOM 2054 CB THR A 256 9.112 5.500 13.310 1.00 9.16 C +ATOM 2055 OG1 THR A 256 8.389 6.716 13.540 1.00 9.10 O +ATOM 2056 CG2 THR A 256 9.788 5.040 14.591 1.00 9.22 C +ATOM 2057 N ASP A 257 8.573 5.444 10.384 1.00 8.50 N +ATOM 2058 CA ASP A 257 7.749 5.810 9.249 1.00 8.44 C +ATOM 2059 C ASP A 257 6.331 6.107 9.757 1.00 8.37 C +ATOM 2060 O ASP A 257 5.584 5.183 10.042 1.00 8.39 O +ATOM 2061 CB ASP A 257 7.749 4.640 8.264 1.00 8.56 C +ATOM 2062 CG ASP A 257 6.576 4.653 7.325 1.00 8.64 C +ATOM 2063 OD1 ASP A 257 6.088 5.746 6.962 1.00 8.64 O +ATOM 2064 OD2 ASP A 257 6.143 3.544 6.948 1.00 8.93 O +ATOM 2065 N PRO A 258 5.962 7.395 9.879 1.00 8.24 N +ATOM 2066 CA PRO A 258 4.661 7.714 10.467 1.00 8.27 C +ATOM 2067 C PRO A 258 3.475 7.536 9.520 1.00 8.29 C +ATOM 2068 O PRO A 258 2.331 7.584 9.969 1.00 8.50 O +ATOM 2069 CB PRO A 258 4.808 9.187 10.862 1.00 8.44 C +ATOM 2070 CG PRO A 258 5.785 9.735 9.898 1.00 8.49 C +ATOM 2071 CD PRO A 258 6.719 8.615 9.526 1.00 8.30 C +ATOM 2072 N ASP A 259 3.731 7.329 8.229 1.00 8.23 N +ATOM 2073 CA ASP A 259 2.647 7.240 7.244 1.00 8.34 C +ATOM 2074 C ASP A 259 2.307 5.808 6.863 1.00 8.05 C +ATOM 2075 O ASP A 259 1.134 5.463 6.729 1.00 8.07 O +ATOM 2076 CB ASP A 259 3.007 8.022 5.985 1.00 8.64 C +ATOM 2077 CG ASP A 259 3.046 9.520 6.220 1.00 9.08 C +ATOM 2078 OD1 ASP A 259 2.873 9.966 7.380 1.00 9.60 O +ATOM 2079 OD2 ASP A 259 3.262 10.254 5.232 1.00 9.79 O +ATOM 2080 N GLY A 260 3.335 4.991 6.660 1.00 7.89 N +ATOM 2081 CA GLY A 260 3.145 3.590 6.315 1.00 7.83 C +ATOM 2082 C GLY A 260 2.867 3.395 4.839 1.00 7.84 C +ATOM 2083 O GLY A 260 2.687 4.358 4.101 1.00 8.43 O +ATOM 2084 N CYS A 261 2.847 2.142 4.404 1.00 7.59 N +ATOM 2085 CA CYS A 261 2.429 1.813 3.053 1.00 7.60 C +ATOM 2086 C CYS A 261 1.004 1.284 3.156 1.00 7.32 C +ATOM 2087 O CYS A 261 0.785 0.122 3.471 1.00 7.32 O +ATOM 2088 CB CYS A 261 3.349 0.773 2.428 1.00 7.76 C +ATOM 2089 SG CYS A 261 2.779 0.334 0.776 1.00 8.07 S +ATOM 2090 N ASP A 262 0.037 2.155 2.911 1.00 7.02 N +ATOM 2091 CA ASP A 262 -1.362 1.842 3.185 1.00 6.86 C +ATOM 2092 C ASP A 262 -2.092 1.304 1.970 1.00 6.68 C +ATOM 2093 O ASP A 262 -1.795 1.684 0.837 1.00 6.64 O +ATOM 2094 CB ASP A 262 -2.099 3.093 3.661 1.00 6.97 C +ATOM 2095 CG ASP A 262 -2.066 4.208 2.636 1.00 7.11 C +ATOM 2096 OD1 ASP A 262 -0.946 4.600 2.239 1.00 7.45 O +ATOM 2097 OD2 ASP A 262 -3.146 4.699 2.234 1.00 7.26 O +ATOM 2098 N PHE A 263 -3.056 0.426 2.227 1.00 6.52 N +ATOM 2099 CA PHE A 263 -4.058 0.045 1.238 1.00 6.52 C +ATOM 2100 C PHE A 263 -5.438 0.277 1.835 1.00 6.52 C +ATOM 2101 O PHE A 263 -5.884 -0.476 2.707 1.00 6.56 O +ATOM 2102 CB PHE A 263 -3.915 -1.417 0.811 1.00 6.49 C +ATOM 2103 CG PHE A 263 -4.586 -1.732 -0.502 1.00 6.52 C +ATOM 2104 CD1 PHE A 263 -5.970 -1.658 -0.636 1.00 6.54 C +ATOM 2105 CD2 PHE A 263 -3.834 -2.079 -1.616 1.00 6.53 C +ATOM 2106 CE1 PHE A 263 -6.579 -1.941 -1.846 1.00 6.55 C +ATOM 2107 CE2 PHE A 263 -4.440 -2.369 -2.824 1.00 6.59 C +ATOM 2108 CZ PHE A 263 -5.813 -2.291 -2.946 1.00 6.56 C +ATOM 2109 N ASN A 264 -6.077 1.348 1.371 1.00 6.50 N +ATOM 2110 CA ASN A 264 -7.485 1.660 1.623 1.00 6.54 C +ATOM 2111 C ASN A 264 -8.164 1.555 0.255 1.00 6.62 C +ATOM 2112 O ASN A 264 -7.848 2.322 -0.652 1.00 6.40 O +ATOM 2113 CB ASN A 264 -7.578 3.078 2.218 1.00 6.60 C +ATOM 2114 CG ASN A 264 -8.991 3.649 2.258 1.00 6.60 C +ATOM 2115 OD1 ASN A 264 -9.904 3.207 1.560 1.00 6.60 O +ATOM 2116 ND2 ASN A 264 -9.155 4.691 3.061 1.00 6.61 N +ATOM 2117 N ASER A 265 -9.083 0.603 0.110 0.50 6.59 N +ATOM 2118 N BSER A 265 -9.084 0.603 0.105 0.50 6.74 N +ATOM 2119 CA ASER A 265 -9.725 0.328 -1.180 0.50 6.67 C +ATOM 2120 CA BSER A 265 -9.721 0.335 -1.189 0.50 6.92 C +ATOM 2121 C ASER A 265 -10.292 1.582 -1.856 0.50 6.82 C +ATOM 2122 C BSER A 265 -10.278 1.594 -1.859 0.50 6.96 C +ATOM 2123 O ASER A 265 -10.177 1.744 -3.077 0.50 6.87 O +ATOM 2124 O BSER A 265 -10.146 1.770 -3.076 0.50 6.99 O +ATOM 2125 CB ASER A 265 -10.841 -0.705 -1.001 0.50 6.62 C +ATOM 2126 CB BSER A 265 -10.850 -0.683 -1.026 0.50 7.02 C +ATOM 2127 OG ASER A 265 -10.306 -1.977 -0.664 0.50 6.50 O +ATOM 2128 OG BSER A 265 -11.815 -0.230 -0.098 0.50 7.27 O +ATOM 2129 N TYR A 266 -10.891 2.460 -1.056 1.00 6.96 N +ATOM 2130 CA TYR A 266 -11.476 3.705 -1.549 1.00 7.11 C +ATOM 2131 C TYR A 266 -10.387 4.661 -2.046 1.00 7.07 C +ATOM 2132 O TYR A 266 -10.505 5.240 -3.124 1.00 6.93 O +ATOM 2133 CB TYR A 266 -12.289 4.352 -0.427 1.00 7.36 C +ATOM 2134 CG TYR A 266 -13.244 5.437 -0.858 1.00 7.66 C +ATOM 2135 CD1 TYR A 266 -12.779 6.696 -1.240 1.00 7.87 C +ATOM 2136 CD2 TYR A 266 -14.614 5.218 -0.841 1.00 7.83 C +ATOM 2137 CE1 TYR A 266 -13.659 7.695 -1.620 1.00 8.18 C +ATOM 2138 CE2 TYR A 266 -15.499 6.210 -1.215 1.00 8.13 C +ATOM 2139 CZ TYR A 266 -15.016 7.441 -1.602 1.00 8.26 C +ATOM 2140 OH TYR A 266 -15.891 8.432 -1.970 1.00 9.17 O +ATOM 2141 N ARG A 267 -9.317 4.794 -1.269 1.00 7.02 N +ATOM 2142 CA ARG A 267 -8.190 5.643 -1.654 1.00 7.12 C +ATOM 2143 C ARG A 267 -7.524 5.106 -2.918 1.00 7.22 C +ATOM 2144 O ARG A 267 -6.991 5.872 -3.734 1.00 7.35 O +ATOM 2145 CB ARG A 267 -7.166 5.741 -0.520 1.00 7.22 C +ATOM 2146 CG ARG A 267 -6.180 6.875 -0.715 1.00 7.31 C +ATOM 2147 CD ARG A 267 -5.145 6.967 0.390 1.00 7.39 C +ATOM 2148 NE ARG A 267 -4.275 8.121 0.157 1.00 7.54 N +ATOM 2149 CZ ARG A 267 -2.975 8.184 0.441 1.00 7.60 C +ATOM 2150 NH1 ARG A 267 -2.341 7.157 0.993 1.00 7.63 N +ATOM 2151 NH2 ARG A 267 -2.297 9.290 0.155 1.00 7.71 N +ATOM 2152 N GLN A 268 -7.568 3.787 -3.082 1.00 7.25 N +ATOM 2153 CA GLN A 268 -7.008 3.135 -4.269 1.00 7.49 C +ATOM 2154 C GLN A 268 -7.985 3.036 -5.443 1.00 7.79 C +ATOM 2155 O GLN A 268 -7.721 2.310 -6.409 1.00 8.00 O +ATOM 2156 CB GLN A 268 -6.448 1.760 -3.905 1.00 7.42 C +ATOM 2157 CG GLN A 268 -5.325 1.819 -2.879 1.00 7.38 C +ATOM 2158 CD GLN A 268 -4.186 2.735 -3.291 1.00 7.36 C +ATOM 2159 OE1 GLN A 268 -3.730 2.728 -4.445 1.00 7.68 O +ATOM 2160 NE2 GLN A 268 -3.722 3.523 -2.358 1.00 7.06 N +ATOM 2161 N GLY A 269 -9.096 3.768 -5.362 1.00 8.15 N +ATOM 2162 CA GLY A 269 -9.943 4.037 -6.519 1.00 8.43 C +ATOM 2163 C GLY A 269 -11.211 3.220 -6.635 1.00 8.66 C +ATOM 2164 O GLY A 269 -12.012 3.458 -7.548 1.00 9.08 O +ATOM 2165 N ASP A 270 -11.414 2.270 -5.725 1.00 8.85 N +ATOM 2166 CA ASP A 270 -12.635 1.469 -5.727 1.00 8.99 C +ATOM 2167 C ASP A 270 -13.568 1.929 -4.606 1.00 8.75 C +ATOM 2168 O ASP A 270 -13.427 1.524 -3.450 1.00 8.90 O +ATOM 2169 CB ASP A 270 -12.313 -0.018 -5.600 1.00 9.34 C +ATOM 2170 CG ASP A 270 -13.516 -0.907 -5.904 1.00 9.59 C +ATOM 2171 OD1 ASP A 270 -14.673 -0.430 -5.803 1.00 9.99 O +ATOM 2172 OD2 ASP A 270 -13.310 -2.098 -6.224 1.00 10.13 O +ATOM 2173 N THR A 271 -14.531 2.770 -4.966 1.00 8.44 N +ATOM 2174 CA THR A 271 -15.462 3.338 -3.999 1.00 8.48 C +ATOM 2175 C THR A 271 -16.671 2.442 -3.745 1.00 8.55 C +ATOM 2176 O THR A 271 -17.482 2.755 -2.882 1.00 8.78 O +ATOM 2177 CB THR A 271 -15.977 4.723 -4.453 1.00 8.38 C +ATOM 2178 OG1 THR A 271 -16.830 4.578 -5.602 1.00 8.47 O +ATOM 2179 CG2 THR A 271 -14.814 5.651 -4.778 1.00 8.35 C +ATOM 2180 N SER A 272 -16.807 1.352 -4.505 1.00 8.59 N +ATOM 2181 CA SER A 272 -17.953 0.442 -4.362 1.00 8.81 C +ATOM 2182 C SER A 272 -17.675 -0.791 -3.501 1.00 8.48 C +ATOM 2183 O SER A 272 -18.563 -1.623 -3.309 1.00 8.55 O +ATOM 2184 CB SER A 272 -18.408 -0.031 -5.746 1.00 9.25 C +ATOM 2185 OG SER A 272 -17.463 -0.916 -6.326 1.00 10.41 O +ATOM 2186 N PHE A 273 -16.448 -0.915 -2.996 1.00 8.10 N +ATOM 2187 CA PHE A 273 -15.986 -2.164 -2.396 1.00 7.87 C +ATOM 2188 C PHE A 273 -16.326 -2.306 -0.916 1.00 7.60 C +ATOM 2189 O PHE A 273 -16.884 -3.317 -0.512 1.00 7.65 O +ATOM 2190 CB PHE A 273 -14.483 -2.330 -2.590 1.00 8.03 C +ATOM 2191 CG PHE A 273 -13.943 -3.622 -2.041 1.00 8.04 C +ATOM 2192 CD1 PHE A 273 -14.287 -4.838 -2.621 1.00 8.09 C +ATOM 2193 CD2 PHE A 273 -13.089 -3.628 -0.940 1.00 8.09 C +ATOM 2194 CE1 PHE A 273 -13.799 -6.029 -2.113 1.00 8.10 C +ATOM 2195 CE2 PHE A 273 -12.594 -4.821 -0.436 1.00 8.04 C +ATOM 2196 CZ PHE A 273 -12.949 -6.021 -1.022 1.00 8.12 C +ATOM 2197 N TYR A 274 -15.966 -1.302 -0.118 1.00 7.28 N +ATOM 2198 CA TYR A 274 -16.085 -1.394 1.343 1.00 7.10 C +ATOM 2199 C TYR A 274 -16.946 -0.259 1.876 1.00 7.23 C +ATOM 2200 O TYR A 274 -16.665 0.903 1.612 1.00 7.08 O +ATOM 2201 CB TYR A 274 -14.693 -1.359 1.994 1.00 6.90 C +ATOM 2202 CG TYR A 274 -14.732 -1.391 3.510 1.00 6.66 C +ATOM 2203 CD1 TYR A 274 -14.869 -0.222 4.246 1.00 6.55 C +ATOM 2204 CD2 TYR A 274 -14.658 -2.596 4.205 1.00 6.59 C +ATOM 2205 CE1 TYR A 274 -14.932 -0.244 5.625 1.00 6.45 C +ATOM 2206 CE2 TYR A 274 -14.714 -2.629 5.592 1.00 6.52 C +ATOM 2207 CZ TYR A 274 -14.850 -1.448 6.291 1.00 6.41 C +ATOM 2208 OH TYR A 274 -14.910 -1.459 7.662 1.00 6.37 O +ATOM 2209 N GLY A 275 -17.992 -0.596 2.629 1.00 7.52 N +ATOM 2210 CA GLY A 275 -18.857 0.416 3.222 1.00 7.92 C +ATOM 2211 C GLY A 275 -20.282 -0.060 3.363 1.00 8.25 C +ATOM 2212 O GLY A 275 -20.572 -1.234 3.117 1.00 8.30 O +ATOM 2213 N PRO A 276 -21.187 0.847 3.755 1.00 8.62 N +ATOM 2214 CA PRO A 276 -22.574 0.461 3.995 1.00 8.86 C +ATOM 2215 C PRO A 276 -23.271 0.048 2.699 1.00 9.11 C +ATOM 2216 O PRO A 276 -23.316 0.823 1.741 1.00 9.25 O +ATOM 2217 CB PRO A 276 -23.195 1.731 4.600 1.00 8.92 C +ATOM 2218 CG PRO A 276 -22.035 2.575 5.024 1.00 8.87 C +ATOM 2219 CD PRO A 276 -20.981 2.280 4.006 1.00 8.70 C +ATOM 2220 N GLY A 277 -23.765 -1.187 2.663 1.00 9.28 N +ATOM 2221 CA GLY A 277 -24.410 -1.728 1.466 1.00 9.52 C +ATOM 2222 C GLY A 277 -23.470 -2.109 0.336 1.00 9.71 C +ATOM 2223 O GLY A 277 -23.917 -2.431 -0.771 1.00 10.25 O +ATOM 2224 N LYS A 278 -22.166 -2.103 0.596 1.00 9.75 N +ATOM 2225 CA LYS A 278 -21.186 -2.355 -0.461 1.00 9.86 C +ATOM 2226 C LYS A 278 -20.752 -3.825 -0.456 1.00 10.06 C +ATOM 2227 O LYS A 278 -21.305 -4.633 0.292 1.00 10.35 O +ATOM 2228 CB LYS A 278 -20.014 -1.375 -0.320 1.00 9.82 C +ATOM 2229 CG LYS A 278 -20.449 0.071 -0.535 1.00 9.75 C +ATOM 2230 CD LYS A 278 -19.307 1.069 -0.470 1.00 9.72 C +ATOM 2231 CE LYS A 278 -19.807 2.483 -0.715 1.00 9.70 C +ATOM 2232 NZ LYS A 278 -18.722 3.486 -0.546 1.00 9.85 N +ATOM 2233 N THR A 279 -19.785 -4.178 -1.301 1.00 10.12 N +ATOM 2234 CA THR A 279 -19.387 -5.572 -1.481 1.00 10.24 C +ATOM 2235 C THR A 279 -19.014 -6.231 -0.159 1.00 10.05 C +ATOM 2236 O THR A 279 -19.460 -7.341 0.143 1.00 10.43 O +ATOM 2237 CB THR A 279 -18.213 -5.672 -2.474 1.00 10.49 C +ATOM 2238 OG1 THR A 279 -18.608 -5.090 -3.722 1.00 11.08 O +ATOM 2239 CG2 THR A 279 -17.794 -7.119 -2.684 1.00 10.60 C +ATOM 2240 N VAL A 280 -18.182 -5.544 0.620 1.00 9.63 N +ATOM 2241 CA VAL A 280 -17.986 -5.873 2.023 1.00 9.52 C +ATOM 2242 C VAL A 280 -18.914 -4.902 2.748 1.00 9.63 C +ATOM 2243 O VAL A 280 -18.625 -3.714 2.850 1.00 9.49 O +ATOM 2244 CB VAL A 280 -16.518 -5.688 2.458 1.00 9.39 C +ATOM 2245 CG1 VAL A 280 -16.363 -5.983 3.946 1.00 9.28 C +ATOM 2246 CG2 VAL A 280 -15.603 -6.576 1.623 1.00 9.42 C +ATOM 2247 N ASP A 281 -20.052 -5.420 3.206 1.00 9.65 N +ATOM 2248 CA ASP A 281 -21.153 -4.609 3.707 1.00 9.80 C +ATOM 2249 C ASP A 281 -20.981 -4.359 5.196 1.00 9.50 C +ATOM 2250 O ASP A 281 -21.162 -5.262 6.010 1.00 9.35 O +ATOM 2251 CB ASP A 281 -22.472 -5.342 3.437 1.00 10.33 C +ATOM 2252 CG ASP A 281 -23.697 -4.510 3.770 1.00 10.80 C +ATOM 2253 OD1 ASP A 281 -23.580 -3.461 4.430 1.00 10.94 O +ATOM 2254 OD2 ASP A 281 -24.803 -4.916 3.354 1.00 12.00 O +ATOM 2255 N THR A 282 -20.643 -3.125 5.550 1.00 9.10 N +ATOM 2256 CA THR A 282 -20.334 -2.792 6.935 1.00 8.95 C +ATOM 2257 C THR A 282 -21.565 -2.705 7.833 1.00 9.25 C +ATOM 2258 O THR A 282 -21.429 -2.490 9.031 1.00 8.99 O +ATOM 2259 CB THR A 282 -19.546 -1.479 7.029 1.00 8.76 C +ATOM 2260 OG1 THR A 282 -20.296 -0.423 6.424 1.00 8.55 O +ATOM 2261 CG2 THR A 282 -18.209 -1.610 6.317 1.00 8.58 C +ATOM 2262 N ASN A 283 -22.762 -2.875 7.266 1.00 9.80 N +ATOM 2263 CA ASN A 283 -23.975 -2.993 8.074 1.00 10.42 C +ATOM 2264 C ASN A 283 -24.041 -4.312 8.856 1.00 10.41 C +ATOM 2265 O ASN A 283 -24.818 -4.423 9.802 1.00 10.79 O +ATOM 2266 CB ASN A 283 -25.235 -2.832 7.203 1.00 10.97 C +ATOM 2267 CG ASN A 283 -25.345 -1.448 6.564 1.00 11.38 C +ATOM 2268 OD1 ASN A 283 -25.707 -1.308 5.400 1.00 12.43 O +ATOM 2269 ND2 ASN A 283 -25.029 -0.422 7.324 1.00 11.85 N +ATOM 2270 N SER A 284 -23.213 -5.288 8.481 1.00 10.23 N +ATOM 2271 CA SER A 284 -23.175 -6.588 9.145 1.00 10.29 C +ATOM 2272 C SER A 284 -21.749 -7.032 9.437 1.00 9.96 C +ATOM 2273 O SER A 284 -20.794 -6.539 8.835 1.00 9.45 O +ATOM 2274 CB SER A 284 -23.840 -7.644 8.267 1.00 10.66 C +ATOM 2275 OG SER A 284 -25.195 -7.331 8.039 1.00 11.38 O +ATOM 2276 N LYS A 285 -21.633 -7.999 10.341 1.00 9.79 N +ATOM 2277 CA LYS A 285 -20.350 -8.599 10.694 1.00 9.92 C +ATOM 2278 C LYS A 285 -19.677 -9.208 9.464 1.00 9.03 C +ATOM 2279 O LYS A 285 -20.340 -9.678 8.541 1.00 8.85 O +ATOM 2280 CB LYS A 285 -20.559 -9.685 11.764 1.00 10.91 C +ATOM 2281 CG LYS A 285 -19.282 -10.226 12.384 1.00 11.91 C +ATOM 2282 CD LYS A 285 -19.560 -11.121 13.590 1.00 12.81 C +ATOM 2283 CE LYS A 285 -20.240 -12.421 13.191 1.00 13.54 C +ATOM 2284 NZ LYS A 285 -20.354 -13.388 14.322 1.00 14.24 N +ATOM 2285 N PHE A 286 -18.353 -9.185 9.451 1.00 8.32 N +ATOM 2286 CA PHE A 286 -17.592 -9.881 8.426 1.00 7.68 C +ATOM 2287 C PHE A 286 -16.260 -10.330 8.994 1.00 7.54 C +ATOM 2288 O PHE A 286 -15.831 -9.869 10.059 1.00 7.31 O +ATOM 2289 CB PHE A 286 -17.381 -9.005 7.176 1.00 7.44 C +ATOM 2290 CG PHE A 286 -16.815 -7.637 7.479 1.00 7.22 C +ATOM 2291 CD1 PHE A 286 -15.449 -7.436 7.560 1.00 7.16 C +ATOM 2292 CD2 PHE A 286 -17.657 -6.557 7.692 1.00 7.18 C +ATOM 2293 CE1 PHE A 286 -14.932 -6.178 7.853 1.00 7.03 C +ATOM 2294 CE2 PHE A 286 -17.151 -5.301 7.991 1.00 7.13 C +ATOM 2295 CZ PHE A 286 -15.781 -5.113 8.066 1.00 7.10 C +ATOM 2296 N THR A 287 -15.626 -11.243 8.267 1.00 7.29 N +ATOM 2297 CA THR A 287 -14.317 -11.771 8.609 1.00 7.34 C +ATOM 2298 C THR A 287 -13.236 -11.058 7.797 1.00 7.00 C +ATOM 2299 O THR A 287 -13.407 -10.829 6.598 1.00 7.02 O +ATOM 2300 CB THR A 287 -14.256 -13.277 8.316 1.00 7.52 C +ATOM 2301 OG1 THR A 287 -15.338 -13.939 8.986 1.00 7.99 O +ATOM 2302 CG2 THR A 287 -12.932 -13.865 8.767 1.00 7.70 C +ATOM 2303 N VAL A 288 -12.133 -10.717 8.468 1.00 6.73 N +ATOM 2304 CA VAL A 288 -10.978 -10.048 7.867 1.00 6.61 C +ATOM 2305 C VAL A 288 -9.769 -10.972 7.960 1.00 6.50 C +ATOM 2306 O VAL A 288 -9.331 -11.317 9.059 1.00 6.24 O +ATOM 2307 CB VAL A 288 -10.652 -8.733 8.609 1.00 6.54 C +ATOM 2308 CG1 VAL A 288 -9.459 -8.029 7.967 1.00 6.55 C +ATOM 2309 CG2 VAL A 288 -11.870 -7.817 8.647 1.00 6.59 C +ATOM 2310 N VAL A 289 -9.239 -11.366 6.805 1.00 6.51 N +ATOM 2311 CA VAL A 289 -8.080 -12.256 6.720 1.00 6.55 C +ATOM 2312 C VAL A 289 -6.894 -11.452 6.214 1.00 6.51 C +ATOM 2313 O VAL A 289 -7.009 -10.763 5.211 1.00 6.52 O +ATOM 2314 CB VAL A 289 -8.324 -13.416 5.728 1.00 6.62 C +ATOM 2315 CG1 VAL A 289 -7.090 -14.307 5.610 1.00 6.70 C +ATOM 2316 CG2 VAL A 289 -9.550 -14.227 6.134 1.00 6.66 C +ATOM 2317 N THR A 290 -5.759 -11.545 6.899 1.00 6.53 N +ATOM 2318 CA THR A 290 -4.546 -10.861 6.478 1.00 6.65 C +ATOM 2319 C THR A 290 -3.397 -11.865 6.450 1.00 6.87 C +ATOM 2320 O THR A 290 -3.086 -12.469 7.471 1.00 6.81 O +ATOM 2321 CB THR A 290 -4.241 -9.684 7.415 1.00 6.60 C +ATOM 2322 OG1 THR A 290 -5.435 -8.916 7.588 1.00 6.45 O +ATOM 2323 CG2 THR A 290 -3.162 -8.786 6.849 1.00 6.70 C +ATOM 2324 N GLN A 291 -2.792 -12.036 5.275 1.00 7.17 N +ATOM 2325 CA GLN A 291 -1.758 -13.046 5.042 1.00 7.64 C +ATOM 2326 C GLN A 291 -0.400 -12.395 4.840 1.00 7.87 C +ATOM 2327 O GLN A 291 -0.285 -11.406 4.118 1.00 7.98 O +ATOM 2328 CB GLN A 291 -2.096 -13.848 3.793 1.00 7.71 C +ATOM 2329 CG GLN A 291 -3.469 -14.488 3.818 1.00 7.90 C +ATOM 2330 CD GLN A 291 -3.760 -15.268 2.555 1.00 8.15 C +ATOM 2331 OE1 GLN A 291 -3.277 -14.924 1.475 1.00 8.50 O +ATOM 2332 NE2 GLN A 291 -4.558 -16.316 2.681 1.00 8.30 N +ATOM 2333 N PHE A 292 0.629 -12.973 5.453 1.00 8.24 N +ATOM 2334 CA PHE A 292 1.975 -12.408 5.427 1.00 8.69 C +ATOM 2335 C PHE A 292 2.899 -13.358 4.677 1.00 9.16 C +ATOM 2336 O PHE A 292 3.475 -14.283 5.259 1.00 9.23 O +ATOM 2337 CB PHE A 292 2.418 -12.136 6.857 1.00 8.71 C +ATOM 2338 CG PHE A 292 1.477 -11.233 7.590 1.00 8.84 C +ATOM 2339 CD1 PHE A 292 1.584 -9.858 7.460 1.00 8.93 C +ATOM 2340 CD2 PHE A 292 0.441 -11.753 8.357 1.00 9.13 C +ATOM 2341 CE1 PHE A 292 0.703 -9.013 8.113 1.00 9.00 C +ATOM 2342 CE2 PHE A 292 -0.446 -10.911 9.011 1.00 9.23 C +ATOM 2343 CZ PHE A 292 -0.314 -9.541 8.888 1.00 9.18 C +ATOM 2344 N ALEU A 293 3.009 -13.128 3.369 0.50 9.45 N +ATOM 2345 N BLEU A 293 3.032 -13.120 3.376 0.50 9.44 N +ATOM 2346 CA ALEU A 293 3.769 -13.992 2.469 0.50 9.73 C +ATOM 2347 CA BLEU A 293 3.781 -14.006 2.499 0.50 9.71 C +ATOM 2348 C ALEU A 293 5.225 -13.560 2.422 0.50 10.11 C +ATOM 2349 C BLEU A 293 5.225 -13.558 2.406 0.50 10.10 C +ATOM 2350 O ALEU A 293 5.534 -12.377 2.585 0.50 9.91 O +ATOM 2351 O BLEU A 293 5.527 -12.368 2.526 0.50 9.89 O +ATOM 2352 CB ALEU A 293 3.188 -13.942 1.053 0.50 9.86 C +ATOM 2353 CB BLEU A 293 3.155 -14.031 1.109 0.50 9.82 C +ATOM 2354 CG ALEU A 293 1.863 -14.653 0.758 0.50 9.89 C +ATOM 2355 CG BLEU A 293 1.644 -14.252 1.096 0.50 9.84 C +ATOM 2356 CD1ALEU A 293 0.698 -13.977 1.463 0.50 9.90 C +ATOM 2357 CD1BLEU A 293 1.118 -14.216 -0.329 0.50 9.87 C +ATOM 2358 CD2ALEU A 293 1.623 -14.691 -0.744 0.50 9.93 C +ATOM 2359 CD2BLEU A 293 1.290 -15.565 1.777 0.50 9.84 C +ATOM 2360 N THR A 294 6.109 -14.525 2.180 1.00 10.58 N +ATOM 2361 CA THR A 294 7.551 -14.276 2.139 1.00 11.42 C +ATOM 2362 C THR A 294 8.130 -14.630 0.785 1.00 12.36 C +ATOM 2363 O THR A 294 7.471 -15.275 -0.034 1.00 12.27 O +ATOM 2364 CB THR A 294 8.291 -15.115 3.196 1.00 11.73 C +ATOM 2365 OG1 THR A 294 8.142 -16.508 2.897 1.00 12.25 O +ATOM 2366 CG2 THR A 294 7.744 -14.832 4.590 1.00 11.71 C +ATOM 2367 N ASP A 295 9.358 -14.174 0.555 1.00 13.53 N +ATOM 2368 CA ASP A 295 10.165 -14.654 -0.566 1.00 14.56 C +ATOM 2369 C ASP A 295 10.758 -16.007 -0.172 1.00 15.52 C +ATOM 2370 O ASP A 295 10.452 -16.530 0.901 1.00 15.65 O +ATOM 2371 CB ASP A 295 11.245 -13.631 -0.965 1.00 14.99 C +ATOM 2372 CG ASP A 295 12.211 -13.298 0.159 1.00 15.12 C +ATOM 2373 OD1 ASP A 295 12.342 -14.075 1.127 1.00 15.56 O +ATOM 2374 OD2 ASP A 295 12.860 -12.235 0.068 1.00 16.37 O +ATOM 2375 N SER A 296 11.608 -16.577 -1.021 1.00 16.73 N +ATOM 2376 CA SER A 296 12.193 -17.889 -0.727 1.00 17.59 C +ATOM 2377 C SER A 296 13.237 -17.861 0.398 1.00 18.23 C +ATOM 2378 O SER A 296 13.709 -18.920 0.824 1.00 19.31 O +ATOM 2379 CB SER A 296 12.811 -18.490 -1.990 1.00 17.95 C +ATOM 2380 OG SER A 296 13.899 -17.708 -2.438 1.00 18.04 O +ATOM 2381 N SER A 297 13.604 -16.665 0.861 1.00 18.64 N +ATOM 2382 CA SER A 297 14.557 -16.482 1.965 1.00 18.66 C +ATOM 2383 C SER A 297 13.880 -16.202 3.314 1.00 17.65 C +ATOM 2384 O SER A 297 14.554 -15.922 4.310 1.00 17.81 O +ATOM 2385 CB SER A 297 15.507 -15.330 1.637 1.00 19.49 C +ATOM 2386 OG SER A 297 16.175 -15.557 0.409 1.00 20.76 O +ATOM 2387 N GLY A 298 12.552 -16.255 3.345 1.00 16.23 N +ATOM 2388 CA GLY A 298 11.807 -16.067 4.583 1.00 15.48 C +ATOM 2389 C GLY A 298 11.578 -14.619 4.984 1.00 14.40 C +ATOM 2390 O GLY A 298 11.123 -14.357 6.100 1.00 14.36 O +ATOM 2391 N ASN A 299 11.881 -13.676 4.092 1.00 13.63 N +ATOM 2392 CA ASN A 299 11.604 -12.268 4.354 1.00 13.10 C +ATOM 2393 C ASN A 299 10.242 -11.890 3.790 1.00 11.71 C +ATOM 2394 O ASN A 299 9.871 -12.313 2.697 1.00 11.23 O +ATOM 2395 CB ASN A 299 12.693 -11.368 3.758 1.00 14.04 C +ATOM 2396 CG ASN A 299 14.065 -11.613 4.371 1.00 14.77 C +ATOM 2397 OD1 ASN A 299 15.058 -11.701 3.658 1.00 16.89 O +ATOM 2398 ND2 ASN A 299 14.124 -11.724 5.690 1.00 15.16 N +ATOM 2399 N LEU A 300 9.495 -11.099 4.549 1.00 10.81 N +ATOM 2400 CA LEU A 300 8.186 -10.636 4.106 1.00 10.22 C +ATOM 2401 C LEU A 300 8.298 -9.940 2.753 1.00 10.15 C +ATOM 2402 O LEU A 300 9.159 -9.079 2.566 1.00 10.13 O +ATOM 2403 CB LEU A 300 7.595 -9.663 5.131 1.00 9.94 C +ATOM 2404 CG LEU A 300 6.159 -9.188 4.883 1.00 9.78 C +ATOM 2405 CD1 LEU A 300 5.167 -10.296 5.202 1.00 9.71 C +ATOM 2406 CD2 LEU A 300 5.860 -7.948 5.712 1.00 9.83 C +ATOM 2407 N ASN A 301 7.442 -10.318 1.807 1.00 10.17 N +ATOM 2408 CA ASN A 301 7.391 -9.609 0.526 1.00 10.15 C +ATOM 2409 C ASN A 301 5.988 -9.259 0.034 1.00 9.87 C +ATOM 2410 O ASN A 301 5.840 -8.605 -0.995 1.00 9.70 O +ATOM 2411 CB ASN A 301 8.173 -10.368 -0.558 1.00 10.71 C +ATOM 2412 CG ASN A 301 7.461 -11.611 -1.051 1.00 10.92 C +ATOM 2413 OD1 ASN A 301 6.486 -12.075 -0.455 1.00 11.33 O +ATOM 2414 ND2 ASN A 301 7.960 -12.175 -2.155 1.00 11.34 N +ATOM 2415 N GLU A 302 4.959 -9.679 0.763 1.00 9.62 N +ATOM 2416 CA GLU A 302 3.598 -9.407 0.340 1.00 9.45 C +ATOM 2417 C GLU A 302 2.631 -9.576 1.492 1.00 8.91 C +ATOM 2418 O GLU A 302 2.721 -10.539 2.255 1.00 8.96 O +ATOM 2419 CB GLU A 302 3.180 -10.313 -0.825 1.00 10.00 C +ATOM 2420 CG GLU A 302 1.776 -10.022 -1.344 1.00 10.57 C +ATOM 2421 CD GLU A 302 1.438 -10.791 -2.605 1.00 11.11 C +ATOM 2422 OE1 GLU A 302 2.049 -11.853 -2.846 1.00 12.16 O +ATOM 2423 OE2 GLU A 302 0.559 -10.340 -3.360 1.00 11.97 O +ATOM 2424 N ILE A 303 1.707 -8.627 1.608 1.00 8.18 N +ATOM 2425 CA ILE A 303 0.581 -8.750 2.530 1.00 7.79 C +ATOM 2426 C ILE A 303 -0.693 -8.819 1.694 1.00 7.60 C +ATOM 2427 O ILE A 303 -0.987 -7.887 0.941 1.00 7.41 O +ATOM 2428 CB ILE A 303 0.507 -7.568 3.521 1.00 7.81 C +ATOM 2429 CG1 ILE A 303 1.850 -7.381 4.237 1.00 7.84 C +ATOM 2430 CG2 ILE A 303 -0.613 -7.802 4.533 1.00 7.76 C +ATOM 2431 CD1 ILE A 303 1.884 -6.192 5.176 1.00 7.90 C +ATOM 2432 N ALYS A 304 -1.425 -9.930 1.811 0.50 7.48 N +ATOM 2433 N BLYS A 304 -1.435 -9.920 1.812 0.50 7.46 N +ATOM 2434 CA ALYS A 304 -2.703 -10.103 1.120 0.50 7.47 C +ATOM 2435 CA BLYS A 304 -2.706 -10.064 1.105 0.50 7.45 C +ATOM 2436 C ALYS A 304 -3.856 -9.927 2.099 0.50 7.26 C +ATOM 2437 C BLYS A 304 -3.874 -10.005 2.079 0.50 7.24 C +ATOM 2438 O ALYS A 304 -3.685 -10.104 3.308 0.50 7.25 O +ATOM 2439 O BLYS A 304 -3.736 -10.347 3.256 0.50 7.23 O +ATOM 2440 CB ALYS A 304 -2.806 -11.491 0.485 0.50 7.66 C +ATOM 2441 CB BLYS A 304 -2.749 -11.370 0.308 0.50 7.63 C +ATOM 2442 CG ALYS A 304 -1.783 -11.782 -0.602 0.50 7.88 C +ATOM 2443 CG BLYS A 304 -1.879 -11.345 -0.940 0.50 7.82 C +ATOM 2444 CD ALYS A 304 -2.112 -13.084 -1.316 0.50 8.10 C +ATOM 2445 CD BLYS A 304 -2.055 -12.590 -1.797 0.50 7.98 C +ATOM 2446 CE ALYS A 304 -1.180 -13.352 -2.487 0.50 8.28 C +ATOM 2447 CE BLYS A 304 -3.468 -12.703 -2.348 0.50 8.12 C +ATOM 2448 NZ ALYS A 304 -1.314 -12.337 -3.567 0.50 8.46 N +ATOM 2449 NZ BLYS A 304 -3.720 -14.007 -3.022 0.50 8.28 N +ATOM 2450 N ARG A 305 -5.026 -9.587 1.562 1.00 7.07 N +ATOM 2451 CA ARG A 305 -6.236 -9.401 2.351 1.00 6.81 C +ATOM 2452 C ARG A 305 -7.393 -10.124 1.668 1.00 6.74 C +ATOM 2453 O ARG A 305 -7.586 -9.977 0.466 1.00 6.71 O +ATOM 2454 CB ARG A 305 -6.535 -7.901 2.457 1.00 6.65 C +ATOM 2455 CG ARG A 305 -7.942 -7.508 2.905 1.00 6.53 C +ATOM 2456 CD ARG A 305 -8.321 -8.009 4.289 1.00 6.47 C +ATOM 2457 NE ARG A 305 -7.348 -7.682 5.334 1.00 6.41 N +ATOM 2458 CZ ARG A 305 -7.206 -6.487 5.904 1.00 6.48 C +ATOM 2459 NH1 ARG A 305 -7.980 -5.468 5.549 1.00 6.53 N +ATOM 2460 NH2 ARG A 305 -6.288 -6.314 6.843 1.00 6.48 N +ATOM 2461 N PHE A 306 -8.141 -10.911 2.436 1.00 6.79 N +ATOM 2462 CA PHE A 306 -9.427 -11.448 1.993 1.00 6.93 C +ATOM 2463 C PHE A 306 -10.483 -11.088 3.016 1.00 7.00 C +ATOM 2464 O PHE A 306 -10.176 -10.889 4.189 1.00 7.01 O +ATOM 2465 CB PHE A 306 -9.374 -12.968 1.850 1.00 7.05 C +ATOM 2466 CG PHE A 306 -8.497 -13.435 0.739 1.00 7.17 C +ATOM 2467 CD1 PHE A 306 -7.140 -13.634 0.944 1.00 7.27 C +ATOM 2468 CD2 PHE A 306 -9.023 -13.672 -0.516 1.00 7.24 C +ATOM 2469 CE1 PHE A 306 -6.320 -14.058 -0.087 1.00 7.41 C +ATOM 2470 CE2 PHE A 306 -8.216 -14.110 -1.552 1.00 7.36 C +ATOM 2471 CZ PHE A 306 -6.857 -14.300 -1.337 1.00 7.36 C +ATOM 2472 N TYR A 307 -11.729 -11.010 2.568 1.00 7.12 N +ATOM 2473 CA TYR A 307 -12.857 -10.886 3.475 1.00 7.33 C +ATOM 2474 C TYR A 307 -13.733 -12.110 3.310 1.00 7.79 C +ATOM 2475 O TYR A 307 -13.703 -12.756 2.262 1.00 7.73 O +ATOM 2476 CB TYR A 307 -13.647 -9.612 3.176 1.00 7.20 C +ATOM 2477 CG TYR A 307 -12.808 -8.376 3.346 1.00 7.09 C +ATOM 2478 CD1 TYR A 307 -12.726 -7.742 4.576 1.00 7.07 C +ATOM 2479 CD2 TYR A 307 -12.066 -7.864 2.292 1.00 7.01 C +ATOM 2480 CE1 TYR A 307 -11.942 -6.620 4.750 1.00 7.11 C +ATOM 2481 CE2 TYR A 307 -11.268 -6.747 2.458 1.00 7.05 C +ATOM 2482 CZ TYR A 307 -11.213 -6.125 3.689 1.00 7.07 C +ATOM 2483 OH TYR A 307 -10.415 -5.009 3.867 1.00 7.13 O +ATOM 2484 N VAL A 308 -14.489 -12.440 4.351 1.00 8.31 N +ATOM 2485 CA VAL A 308 -15.545 -13.442 4.234 1.00 8.84 C +ATOM 2486 C VAL A 308 -16.811 -12.830 4.809 1.00 9.21 C +ATOM 2487 O VAL A 308 -16.812 -12.341 5.940 1.00 9.23 O +ATOM 2488 CB VAL A 308 -15.218 -14.767 4.968 1.00 8.94 C +ATOM 2489 CG1 VAL A 308 -16.179 -15.862 4.517 1.00 9.11 C +ATOM 2490 CG2 VAL A 308 -13.776 -15.194 4.731 1.00 9.01 C +ATOM 2491 N GLN A 309 -17.883 -12.832 4.019 1.00 9.84 N +ATOM 2492 CA GLN A 309 -19.185 -12.379 4.500 1.00 10.59 C +ATOM 2493 C GLN A 309 -20.277 -13.198 3.824 1.00 11.84 C +ATOM 2494 O GLN A 309 -20.204 -13.454 2.629 1.00 12.15 O +ATOM 2495 CB GLN A 309 -19.385 -10.883 4.231 1.00 10.27 C +ATOM 2496 CG GLN A 309 -20.533 -10.285 5.032 1.00 10.03 C +ATOM 2497 CD GLN A 309 -20.655 -8.782 4.867 1.00 9.78 C +ATOM 2498 OE1 GLN A 309 -20.606 -8.266 3.754 1.00 9.52 O +ATOM 2499 NE2 GLN A 309 -20.811 -8.074 5.979 1.00 9.62 N +ATOM 2500 N ASN A 310 -21.277 -13.612 4.600 1.00 13.70 N +ATOM 2501 CA ASN A 310 -22.336 -14.507 4.098 1.00 15.18 C +ATOM 2502 C ASN A 310 -21.765 -15.807 3.509 1.00 15.28 C +ATOM 2503 O ASN A 310 -22.330 -16.374 2.569 1.00 16.46 O +ATOM 2504 CB ASN A 310 -23.224 -13.795 3.054 1.00 16.05 C +ATOM 2505 CG ASN A 310 -23.994 -12.618 3.627 1.00 17.15 C +ATOM 2506 OD1 ASN A 310 -23.967 -11.508 3.078 1.00 18.66 O +ATOM 2507 ND2 ASN A 310 -24.693 -12.851 4.728 1.00 17.78 N +ATOM 2508 N GLY A 311 -20.644 -16.274 4.060 1.00 15.06 N +ATOM 2509 CA GLY A 311 -19.984 -17.493 3.583 1.00 14.59 C +ATOM 2510 C GLY A 311 -19.231 -17.364 2.266 1.00 14.17 C +ATOM 2511 O GLY A 311 -18.746 -18.365 1.734 1.00 14.93 O +ATOM 2512 N VAL A 312 -19.117 -16.141 1.748 1.00 13.03 N +ATOM 2513 CA VAL A 312 -18.464 -15.886 0.467 1.00 12.61 C +ATOM 2514 C VAL A 312 -17.088 -15.279 0.697 1.00 11.90 C +ATOM 2515 O VAL A 312 -16.960 -14.292 1.421 1.00 11.60 O +ATOM 2516 CB VAL A 312 -19.297 -14.919 -0.394 1.00 12.72 C +ATOM 2517 CG1 VAL A 312 -18.596 -14.620 -1.716 1.00 12.78 C +ATOM 2518 CG2 VAL A 312 -20.685 -15.495 -0.635 1.00 12.89 C +ATOM 2519 N VAL A 313 -16.074 -15.879 0.082 1.00 11.18 N +ATOM 2520 CA VAL A 313 -14.708 -15.365 0.144 1.00 10.85 C +ATOM 2521 C VAL A 313 -14.567 -14.252 -0.886 1.00 10.52 C +ATOM 2522 O VAL A 313 -14.836 -14.445 -2.080 1.00 10.45 O +ATOM 2523 CB VAL A 313 -13.662 -16.470 -0.112 1.00 10.93 C +ATOM 2524 CG1 VAL A 313 -12.260 -15.881 -0.178 1.00 11.03 C +ATOM 2525 CG2 VAL A 313 -13.739 -17.536 0.975 1.00 10.98 C +ATOM 2526 N ILE A 314 -14.149 -13.087 -0.406 1.00 9.94 N +ATOM 2527 CA ILE A 314 -14.063 -11.877 -1.205 1.00 9.93 C +ATOM 2528 C ILE A 314 -12.602 -11.431 -1.258 1.00 9.70 C +ATOM 2529 O ILE A 314 -12.059 -11.001 -0.244 1.00 9.82 O +ATOM 2530 CB ILE A 314 -14.905 -10.764 -0.555 1.00 10.04 C +ATOM 2531 CG1 ILE A 314 -16.365 -11.216 -0.430 1.00 10.25 C +ATOM 2532 CG2 ILE A 314 -14.787 -9.464 -1.337 1.00 10.03 C +ATOM 2533 CD1 ILE A 314 -17.181 -10.389 0.539 1.00 10.37 C +ATOM 2534 N PRO A 315 -11.954 -11.552 -2.429 1.00 9.48 N +ATOM 2535 CA PRO A 315 -10.605 -11.010 -2.556 1.00 9.23 C +ATOM 2536 C PRO A 315 -10.578 -9.503 -2.375 1.00 8.83 C +ATOM 2537 O PRO A 315 -11.572 -8.825 -2.630 1.00 8.62 O +ATOM 2538 CB PRO A 315 -10.212 -11.370 -3.990 1.00 9.36 C +ATOM 2539 CG PRO A 315 -11.045 -12.551 -4.323 1.00 9.52 C +ATOM 2540 CD PRO A 315 -12.350 -12.309 -3.629 1.00 9.47 C +ATOM 2541 N ASN A 316 -9.438 -8.978 -1.945 1.00 8.73 N +ATOM 2542 CA ASN A 316 -9.298 -7.538 -1.839 1.00 8.57 C +ATOM 2543 C ASN A 316 -9.487 -6.897 -3.211 1.00 8.64 C +ATOM 2544 O ASN A 316 -9.157 -7.496 -4.234 1.00 8.57 O +ATOM 2545 CB ASN A 316 -7.933 -7.167 -1.257 1.00 8.52 C +ATOM 2546 CG ASN A 316 -7.884 -5.741 -0.768 1.00 8.61 C +ATOM 2547 OD1 ASN A 316 -8.888 -5.193 -0.321 1.00 8.50 O +ATOM 2548 ND2 ASN A 316 -6.713 -5.127 -0.853 1.00 8.60 N +ATOM 2549 N SER A 317 -10.042 -5.690 -3.227 1.00 8.58 N +ATOM 2550 CA SER A 317 -10.267 -4.969 -4.475 1.00 8.74 C +ATOM 2551 C SER A 317 -8.948 -4.573 -5.113 1.00 8.92 C +ATOM 2552 O SER A 317 -7.966 -4.286 -4.422 1.00 8.69 O +ATOM 2553 CB SER A 317 -11.111 -3.720 -4.233 1.00 8.80 C +ATOM 2554 OG SER A 317 -10.501 -2.878 -3.271 1.00 8.74 O +ATOM 2555 N GLN A 318 -8.944 -4.550 -6.440 1.00 9.30 N +ATOM 2556 CA GLN A 318 -7.812 -4.058 -7.202 1.00 9.76 C +ATOM 2557 C GLN A 318 -7.690 -2.557 -7.023 1.00 9.47 C +ATOM 2558 O GLN A 318 -8.691 -1.845 -6.994 1.00 9.07 O +ATOM 2559 CB GLN A 318 -7.995 -4.351 -8.694 1.00 10.40 C +ATOM 2560 CG GLN A 318 -8.045 -5.823 -9.061 1.00 11.22 C +ATOM 2561 CD GLN A 318 -6.751 -6.547 -8.767 1.00 12.01 C +ATOM 2562 OE1 GLN A 318 -5.662 -6.029 -9.022 1.00 13.22 O +ATOM 2563 NE2 GLN A 318 -6.862 -7.762 -8.233 1.00 12.76 N +ATOM 2564 N SER A 319 -6.456 -2.081 -6.907 1.00 9.27 N +ATOM 2565 CA SER A 319 -6.176 -0.664 -7.039 1.00 9.29 C +ATOM 2566 C SER A 319 -6.417 -0.280 -8.498 1.00 9.41 C +ATOM 2567 O SER A 319 -5.956 -0.971 -9.411 1.00 9.58 O +ATOM 2568 CB SER A 319 -4.728 -0.377 -6.643 1.00 9.13 C +ATOM 2569 OG SER A 319 -4.423 0.993 -6.812 1.00 9.02 O +ATOM 2570 N THR A 320 -7.174 0.792 -8.721 1.00 9.54 N +ATOM 2571 CA THR A 320 -7.533 1.216 -10.077 1.00 9.82 C +ATOM 2572 C THR A 320 -6.827 2.506 -10.477 1.00 10.06 C +ATOM 2573 O THR A 320 -7.022 3.006 -11.588 1.00 10.39 O +ATOM 2574 CB THR A 320 -9.052 1.444 -10.215 1.00 9.90 C +ATOM 2575 OG1 THR A 320 -9.428 2.612 -9.476 1.00 10.00 O +ATOM 2576 CG2 THR A 320 -9.839 0.251 -9.714 1.00 10.03 C +ATOM 2577 N ILE A 321 -6.007 3.043 -9.576 1.00 10.25 N +ATOM 2578 CA ILE A 321 -5.295 4.284 -9.844 1.00 10.37 C +ATOM 2579 C ILE A 321 -4.280 4.015 -10.950 1.00 10.58 C +ATOM 2580 O ILE A 321 -3.534 3.044 -10.876 1.00 10.55 O +ATOM 2581 CB ILE A 321 -4.528 4.797 -8.600 1.00 10.39 C +ATOM 2582 CG1 ILE A 321 -5.438 4.903 -7.364 1.00 10.51 C +ATOM 2583 CG2 ILE A 321 -3.860 6.135 -8.896 1.00 10.37 C +ATOM 2584 CD1 ILE A 321 -6.756 5.611 -7.595 1.00 10.59 C +ATOM 2585 N ALA A 322 -4.252 4.865 -11.971 1.00 10.84 N +ATOM 2586 CA ALA A 322 -3.280 4.710 -13.051 1.00 11.13 C +ATOM 2587 C ALA A 322 -1.865 4.754 -12.475 1.00 11.25 C +ATOM 2588 O ALA A 322 -1.498 5.703 -11.774 1.00 11.63 O +ATOM 2589 CB ALA A 322 -3.468 5.794 -14.101 1.00 11.16 C +ATOM 2590 N GLY A 323 -1.087 3.710 -12.750 1.00 11.29 N +ATOM 2591 CA GLY A 323 0.256 3.580 -12.204 1.00 11.31 C +ATOM 2592 C GLY A 323 0.353 2.770 -10.919 1.00 11.14 C +ATOM 2593 O GLY A 323 1.459 2.419 -10.511 1.00 11.39 O +ATOM 2594 N ILE A 324 -0.783 2.462 -10.287 1.00 10.90 N +ATOM 2595 CA ILE A 324 -0.809 1.633 -9.073 1.00 10.81 C +ATOM 2596 C ILE A 324 -1.760 0.451 -9.251 1.00 10.94 C +ATOM 2597 O ILE A 324 -2.970 0.574 -9.027 1.00 10.86 O +ATOM 2598 CB ILE A 324 -1.263 2.408 -7.813 1.00 10.45 C +ATOM 2599 CG1 ILE A 324 -0.656 3.816 -7.753 1.00 10.41 C +ATOM 2600 CG2 ILE A 324 -0.885 1.610 -6.569 1.00 10.45 C +ATOM 2601 CD1 ILE A 324 -1.303 4.693 -6.701 1.00 10.36 C +ATOM 2602 N SER A 325 -1.217 -0.696 -9.642 1.00 11.37 N +ATOM 2603 CA SER A 325 -2.036 -1.885 -9.872 1.00 11.64 C +ATOM 2604 C SER A 325 -1.932 -2.889 -8.726 1.00 11.26 C +ATOM 2605 O SER A 325 -1.084 -2.759 -7.838 1.00 11.50 O +ATOM 2606 CB SER A 325 -1.622 -2.563 -11.172 1.00 12.18 C +ATOM 2607 OG SER A 325 -0.275 -2.977 -11.090 1.00 13.16 O +ATOM 2608 N GLY A 326 -2.808 -3.887 -8.768 1.00 10.63 N +ATOM 2609 CA GLY A 326 -2.798 -4.997 -7.820 1.00 10.25 C +ATOM 2610 C GLY A 326 -3.709 -4.782 -6.630 1.00 9.74 C +ATOM 2611 O GLY A 326 -4.211 -3.683 -6.413 1.00 9.37 O +ATOM 2612 N ASN A 327 -3.901 -5.843 -5.852 1.00 9.22 N +ATOM 2613 CA ASN A 327 -4.782 -5.816 -4.690 1.00 8.95 C +ATOM 2614 C ASN A 327 -4.077 -6.209 -3.395 1.00 8.71 C +ATOM 2615 O ASN A 327 -4.715 -6.614 -2.436 1.00 8.66 O +ATOM 2616 CB ASN A 327 -5.999 -6.724 -4.922 1.00 9.02 C +ATOM 2617 CG ASN A 327 -5.660 -8.205 -4.861 1.00 9.09 C +ATOM 2618 OD1 ASN A 327 -4.503 -8.604 -4.969 1.00 9.45 O +ATOM 2619 ND2 ASN A 327 -6.681 -9.026 -4.696 1.00 9.20 N +ATOM 2620 N SER A 328 -2.761 -6.063 -3.361 1.00 8.59 N +ATOM 2621 CA SER A 328 -1.993 -6.456 -2.187 1.00 8.58 C +ATOM 2622 C SER A 328 -0.847 -5.490 -1.935 1.00 8.37 C +ATOM 2623 O SER A 328 -0.526 -4.660 -2.787 1.00 8.63 O +ATOM 2624 CB SER A 328 -1.465 -7.876 -2.355 1.00 8.84 C +ATOM 2625 OG SER A 328 -0.517 -7.934 -3.393 1.00 9.35 O +ATOM 2626 N ILE A 329 -0.241 -5.591 -0.758 1.00 8.05 N +ATOM 2627 CA ILE A 329 0.878 -4.720 -0.407 1.00 7.95 C +ATOM 2628 C ILE A 329 2.195 -5.434 -0.702 1.00 7.98 C +ATOM 2629 O ILE A 329 2.526 -6.442 -0.081 1.00 7.90 O +ATOM 2630 CB ILE A 329 0.796 -4.244 1.058 1.00 7.96 C +ATOM 2631 CG1 ILE A 329 -0.496 -3.441 1.262 1.00 7.92 C +ATOM 2632 CG2 ILE A 329 2.001 -3.384 1.415 1.00 8.00 C +ATOM 2633 CD1 ILE A 329 -0.765 -3.055 2.696 1.00 7.85 C +ATOM 2634 N THR A 330 2.931 -4.889 -1.667 1.00 8.13 N +ATOM 2635 CA THR A 330 4.188 -5.446 -2.149 1.00 8.35 C +ATOM 2636 C THR A 330 5.169 -4.304 -2.342 1.00 8.64 C +ATOM 2637 O THR A 330 4.780 -3.140 -2.302 1.00 8.27 O +ATOM 2638 CB THR A 330 4.022 -6.113 -3.527 1.00 8.28 C +ATOM 2639 OG1 THR A 330 3.626 -5.127 -4.490 1.00 8.31 O +ATOM 2640 CG2 THR A 330 2.991 -7.230 -3.488 1.00 8.32 C +ATOM 2641 N GLN A 331 6.431 -4.648 -2.578 1.00 9.32 N +ATOM 2642 CA GLN A 331 7.459 -3.667 -2.916 1.00 10.10 C +ATOM 2643 C GLN A 331 7.021 -2.763 -4.070 1.00 9.63 C +ATOM 2644 O GLN A 331 7.089 -1.530 -3.983 1.00 9.27 O +ATOM 2645 CB GLN A 331 8.744 -4.396 -3.314 1.00 11.08 C +ATOM 2646 CG GLN A 331 9.917 -3.487 -3.635 1.00 12.34 C +ATOM 2647 CD GLN A 331 10.417 -2.736 -2.427 1.00 13.37 C +ATOM 2648 OE1 GLN A 331 10.274 -3.198 -1.290 1.00 14.78 O +ATOM 2649 NE2 GLN A 331 11.020 -1.573 -2.659 1.00 14.64 N +ATOM 2650 N ASP A 332 6.562 -3.384 -5.150 1.00 9.33 N +ATOM 2651 CA ASP A 332 6.160 -2.645 -6.344 1.00 9.24 C +ATOM 2652 C ASP A 332 4.981 -1.726 -6.063 1.00 8.64 C +ATOM 2653 O ASP A 332 4.953 -0.587 -6.513 1.00 8.42 O +ATOM 2654 CB ASP A 332 5.791 -3.604 -7.478 1.00 9.67 C +ATOM 2655 CG ASP A 332 6.985 -4.357 -8.028 1.00 10.25 C +ATOM 2656 OD1 ASP A 332 8.130 -4.048 -7.641 1.00 10.66 O +ATOM 2657 OD2 ASP A 332 6.767 -5.268 -8.857 1.00 10.99 O +ATOM 2658 N TYR A 333 3.998 -2.225 -5.321 1.00 8.07 N +ATOM 2659 CA TYR A 333 2.844 -1.414 -4.959 1.00 7.73 C +ATOM 2660 C TYR A 333 3.255 -0.195 -4.140 1.00 7.53 C +ATOM 2661 O TYR A 333 2.820 0.918 -4.422 1.00 7.25 O +ATOM 2662 CB TYR A 333 1.837 -2.247 -4.165 1.00 7.60 C +ATOM 2663 CG TYR A 333 0.750 -1.421 -3.526 1.00 7.54 C +ATOM 2664 CD1 TYR A 333 -0.394 -1.075 -4.234 1.00 7.52 C +ATOM 2665 CD2 TYR A 333 0.869 -0.982 -2.212 1.00 7.41 C +ATOM 2666 CE1 TYR A 333 -1.387 -0.308 -3.652 1.00 7.48 C +ATOM 2667 CE2 TYR A 333 -0.114 -0.215 -1.622 1.00 7.40 C +ATOM 2668 CZ TYR A 333 -1.241 0.121 -2.340 1.00 7.43 C +ATOM 2669 OH TYR A 333 -2.220 0.881 -1.743 1.00 7.41 O +ATOM 2670 N CYS A 334 4.086 -0.406 -3.123 1.00 7.45 N +ATOM 2671 CA CYS A 334 4.450 0.688 -2.228 1.00 7.39 C +ATOM 2672 C CYS A 334 5.237 1.773 -2.952 1.00 7.37 C +ATOM 2673 O CYS A 334 4.983 2.962 -2.762 1.00 7.45 O +ATOM 2674 CB CYS A 334 5.229 0.164 -1.024 1.00 7.55 C +ATOM 2675 SG CYS A 334 4.213 -0.900 0.030 1.00 7.77 S +ATOM 2676 N THR A 335 6.187 1.362 -3.785 1.00 7.33 N +ATOM 2677 CA THR A 335 6.967 2.313 -4.562 1.00 7.31 C +ATOM 2678 C THR A 335 6.061 3.103 -5.500 1.00 7.44 C +ATOM 2679 O THR A 335 6.143 4.329 -5.566 1.00 7.62 O +ATOM 2680 CB THR A 335 8.061 1.598 -5.362 1.00 7.19 C +ATOM 2681 OG1 THR A 335 8.988 0.995 -4.454 1.00 7.09 O +ATOM 2682 CG2 THR A 335 8.803 2.574 -6.261 1.00 7.20 C +ATOM 2683 N ALA A 336 5.184 2.396 -6.202 1.00 7.56 N +ATOM 2684 CA ALA A 336 4.278 3.036 -7.149 1.00 7.92 C +ATOM 2685 C ALA A 336 3.329 3.998 -6.457 1.00 8.16 C +ATOM 2686 O ALA A 336 3.105 5.110 -6.926 1.00 8.23 O +ATOM 2687 CB ALA A 336 3.488 1.997 -7.912 1.00 7.84 C +ATOM 2688 N GLN A 337 2.759 3.559 -5.343 1.00 8.48 N +ATOM 2689 CA GLN A 337 1.755 4.353 -4.650 1.00 8.90 C +ATOM 2690 C GLN A 337 2.339 5.666 -4.122 1.00 8.99 C +ATOM 2691 O GLN A 337 1.726 6.733 -4.255 1.00 9.07 O +ATOM 2692 CB GLN A 337 1.134 3.516 -3.535 1.00 9.09 C +ATOM 2693 CG GLN A 337 -0.099 4.123 -2.900 1.00 9.29 C +ATOM 2694 CD GLN A 337 0.152 4.579 -1.485 1.00 9.61 C +ATOM 2695 OE1 GLN A 337 1.127 5.281 -1.207 1.00 9.70 O +ATOM 2696 NE2 GLN A 337 -0.732 4.191 -0.581 1.00 9.71 N +ATOM 2697 N LYS A 338 3.529 5.599 -3.537 1.00 9.18 N +ATOM 2698 CA LYS A 338 4.166 6.797 -3.003 1.00 9.50 C +ATOM 2699 C LYS A 338 4.556 7.749 -4.131 1.00 9.98 C +ATOM 2700 O LYS A 338 4.395 8.959 -4.001 1.00 10.38 O +ATOM 2701 CB LYS A 338 5.371 6.427 -2.135 1.00 9.35 C +ATOM 2702 CG LYS A 338 4.988 5.644 -0.885 1.00 9.32 C +ATOM 2703 CD LYS A 338 4.240 6.492 0.133 1.00 9.31 C +ATOM 2704 CE LYS A 338 3.725 5.641 1.286 1.00 9.27 C +ATOM 2705 NZ LYS A 338 2.898 6.419 2.249 1.00 9.34 N +ATOM 2706 N GLN A 339 5.039 7.203 -5.244 1.00 10.69 N +ATOM 2707 CA GLN A 339 5.368 8.029 -6.411 1.00 11.41 C +ATOM 2708 C GLN A 339 4.124 8.682 -7.010 1.00 10.98 C +ATOM 2709 O GLN A 339 4.108 9.884 -7.241 1.00 11.27 O +ATOM 2710 CB GLN A 339 6.102 7.217 -7.482 1.00 12.40 C +ATOM 2711 CG GLN A 339 7.543 6.855 -7.139 1.00 13.47 C +ATOM 2712 CD GLN A 339 8.378 8.051 -6.706 1.00 14.83 C +ATOM 2713 OE1 GLN A 339 8.471 9.055 -7.416 1.00 17.01 O +ATOM 2714 NE2 GLN A 339 8.981 7.951 -5.524 1.00 15.52 N +ATOM 2715 N VAL A 340 3.072 7.906 -7.234 1.00 10.33 N +ATOM 2716 CA VAL A 340 1.862 8.438 -7.867 1.00 10.03 C +ATOM 2717 C VAL A 340 1.107 9.420 -6.962 1.00 9.82 C +ATOM 2718 O VAL A 340 0.617 10.456 -7.433 1.00 10.07 O +ATOM 2719 CB VAL A 340 0.934 7.300 -8.335 1.00 9.99 C +ATOM 2720 CG1 VAL A 340 -0.398 7.842 -8.837 1.00 9.94 C +ATOM 2721 CG2 VAL A 340 1.617 6.480 -9.421 1.00 9.90 C +ATOM 2722 N PHE A 341 1.013 9.112 -5.670 1.00 9.59 N +ATOM 2723 CA PHE A 341 0.309 9.991 -4.733 1.00 9.65 C +ATOM 2724 C PHE A 341 1.175 11.182 -4.330 1.00 9.94 C +ATOM 2725 O PHE A 341 0.658 12.161 -3.792 1.00 10.59 O +ATOM 2726 CB PHE A 341 -0.124 9.236 -3.464 1.00 9.29 C +ATOM 2727 CG PHE A 341 -1.261 8.261 -3.661 1.00 9.06 C +ATOM 2728 CD1 PHE A 341 -2.007 8.215 -4.839 1.00 8.86 C +ATOM 2729 CD2 PHE A 341 -1.618 7.414 -2.622 1.00 8.90 C +ATOM 2730 CE1 PHE A 341 -3.059 7.323 -4.978 1.00 8.74 C +ATOM 2731 CE2 PHE A 341 -2.668 6.529 -2.755 1.00 8.82 C +ATOM 2732 CZ PHE A 341 -3.393 6.484 -3.933 1.00 8.75 C +ATOM 2733 N GLY A 342 2.481 11.094 -4.576 1.00 10.07 N +ATOM 2734 CA GLY A 342 3.411 12.159 -4.203 1.00 10.49 C +ATOM 2735 C GLY A 342 3.597 12.268 -2.701 1.00 10.78 C +ATOM 2736 O GLY A 342 3.736 13.367 -2.164 1.00 11.19 O +ATOM 2737 N ASP A 343 3.576 11.128 -2.016 1.00 11.13 N +ATOM 2738 CA ASP A 343 3.801 11.083 -0.577 1.00 11.58 C +ATOM 2739 C ASP A 343 5.232 10.626 -0.342 1.00 11.52 C +ATOM 2740 O ASP A 343 5.744 9.769 -1.066 1.00 11.71 O +ATOM 2741 CB ASP A 343 2.822 10.120 0.096 1.00 11.93 C +ATOM 2742 CG ASP A 343 1.377 10.590 0.017 1.00 12.44 C +ATOM 2743 OD1 ASP A 343 1.125 11.802 -0.160 1.00 13.34 O +ATOM 2744 OD2 ASP A 343 0.481 9.732 0.138 1.00 13.07 O +ATOM 2745 N THR A 344 5.877 11.204 0.667 1.00 11.44 N +ATOM 2746 CA THR A 344 7.256 10.880 0.983 1.00 11.62 C +ATOM 2747 C THR A 344 7.335 9.410 1.387 1.00 11.13 C +ATOM 2748 O THR A 344 6.541 8.952 2.204 1.00 11.12 O +ATOM 2749 CB THR A 344 7.773 11.759 2.138 1.00 11.88 C +ATOM 2750 OG1 THR A 344 7.573 13.141 1.811 1.00 13.09 O +ATOM 2751 CG2 THR A 344 9.253 11.487 2.413 1.00 11.99 C +ATOM 2752 N ASN A 345 8.283 8.673 0.816 1.00 10.73 N +ATOM 2753 CA ASN A 345 8.368 7.239 1.057 1.00 10.40 C +ATOM 2754 C ASN A 345 9.210 6.935 2.293 1.00 10.16 C +ATOM 2755 O ASN A 345 10.271 6.321 2.196 1.00 9.97 O +ATOM 2756 CB ASN A 345 8.920 6.506 -0.179 1.00 10.40 C +ATOM 2757 CG ASN A 345 8.558 5.028 -0.192 1.00 10.40 C +ATOM 2758 OD1 ASN A 345 8.204 4.445 0.840 1.00 9.98 O +ATOM 2759 ND2 ASN A 345 8.641 4.415 -1.363 1.00 10.51 N +ATOM 2760 N THR A 346 8.717 7.352 3.457 1.00 9.82 N +ATOM 2761 CA THR A 346 9.373 7.036 4.728 1.00 9.70 C +ATOM 2762 C THR A 346 9.290 5.538 5.031 1.00 9.31 C +ATOM 2763 O THR A 346 10.125 4.997 5.757 1.00 9.05 O +ATOM 2764 CB THR A 346 8.792 7.849 5.901 1.00 9.96 C +ATOM 2765 OG1 THR A 346 7.359 7.807 5.863 1.00 10.18 O +ATOM 2766 CG2 THR A 346 9.269 9.305 5.827 1.00 10.10 C +ATOM 2767 N TRP A 347 8.275 4.882 4.473 1.00 9.02 N +ATOM 2768 CA TRP A 347 8.174 3.426 4.507 1.00 9.01 C +ATOM 2769 C TRP A 347 9.467 2.778 4.013 1.00 9.46 C +ATOM 2770 O TRP A 347 10.079 1.966 4.707 1.00 9.06 O +ATOM 2771 CB TRP A 347 6.963 2.964 3.675 1.00 8.67 C +ATOM 2772 CG TRP A 347 6.995 1.531 3.274 1.00 8.52 C +ATOM 2773 CD1 TRP A 347 7.242 1.037 2.022 1.00 8.52 C +ATOM 2774 CD2 TRP A 347 6.784 0.395 4.118 1.00 8.39 C +ATOM 2775 NE1 TRP A 347 7.191 -0.332 2.038 1.00 8.48 N +ATOM 2776 CE2 TRP A 347 6.907 -0.755 3.309 1.00 8.39 C +ATOM 2777 CE3 TRP A 347 6.494 0.236 5.480 1.00 8.25 C +ATOM 2778 CZ2 TRP A 347 6.760 -2.051 3.816 1.00 8.29 C +ATOM 2779 CZ3 TRP A 347 6.349 -1.054 5.983 1.00 8.36 C +ATOM 2780 CH2 TRP A 347 6.485 -2.180 5.147 1.00 8.37 C +ATOM 2781 N GLU A 348 9.885 3.161 2.813 1.00 10.41 N +ATOM 2782 CA GLU A 348 11.116 2.639 2.233 1.00 11.67 C +ATOM 2783 C GLU A 348 12.349 3.139 3.006 1.00 11.65 C +ATOM 2784 O GLU A 348 13.285 2.370 3.268 1.00 11.25 O +ATOM 2785 CB GLU A 348 11.187 3.032 0.751 1.00 12.82 C +ATOM 2786 CG GLU A 348 12.464 2.636 0.019 1.00 14.09 C +ATOM 2787 CD GLU A 348 12.523 1.174 -0.386 1.00 15.25 C +ATOM 2788 OE1 GLU A 348 11.464 0.542 -0.622 1.00 15.76 O +ATOM 2789 OE2 GLU A 348 13.659 0.654 -0.503 1.00 16.71 O +ATOM 2790 N ASP A 349 12.343 4.413 3.388 1.00 11.65 N +ATOM 2791 CA ASP A 349 13.503 5.019 4.057 1.00 12.19 C +ATOM 2792 C ASP A 349 13.903 4.296 5.332 1.00 11.64 C +ATOM 2793 O ASP A 349 15.089 4.200 5.642 1.00 11.90 O +ATOM 2794 CB ASP A 349 13.245 6.483 4.411 1.00 13.21 C +ATOM 2795 CG ASP A 349 13.057 7.364 3.198 1.00 14.54 C +ATOM 2796 OD1 ASP A 349 13.457 6.958 2.083 1.00 16.16 O +ATOM 2797 OD2 ASP A 349 12.502 8.473 3.370 1.00 16.09 O +ATOM 2798 N HIS A 350 12.917 3.804 6.079 1.00 10.72 N +ATOM 2799 CA HIS A 350 13.193 3.152 7.363 1.00 10.18 C +ATOM 2800 C HIS A 350 13.172 1.625 7.289 1.00 9.81 C +ATOM 2801 O HIS A 350 13.075 0.958 8.319 1.00 9.87 O +ATOM 2802 CB HIS A 350 12.233 3.668 8.432 1.00 10.15 C +ATOM 2803 CG HIS A 350 12.337 5.141 8.662 1.00 10.24 C +ATOM 2804 ND1 HIS A 350 13.477 5.738 9.156 1.00 10.25 N +ATOM 2805 CD2 HIS A 350 11.456 6.141 8.435 1.00 10.29 C +ATOM 2806 CE1 HIS A 350 13.284 7.041 9.246 1.00 10.20 C +ATOM 2807 NE2 HIS A 350 12.066 7.312 8.813 1.00 10.22 N +ATOM 2808 N GLY A 351 13.283 1.078 6.080 1.00 9.30 N +ATOM 2809 CA GLY A 351 13.569 -0.346 5.898 1.00 9.11 C +ATOM 2810 C GLY A 351 12.449 -1.195 5.332 1.00 9.04 C +ATOM 2811 O GLY A 351 12.626 -2.395 5.143 1.00 8.95 O +ATOM 2812 N GLY A 352 11.303 -0.579 5.057 1.00 8.71 N +ATOM 2813 CA GLY A 352 10.177 -1.262 4.406 1.00 8.69 C +ATOM 2814 C GLY A 352 9.940 -2.691 4.869 1.00 8.70 C +ATOM 2815 O GLY A 352 9.760 -2.944 6.054 1.00 8.34 O +ATOM 2816 N PHE A 353 9.953 -3.625 3.920 1.00 8.81 N +ATOM 2817 CA PHE A 353 9.598 -5.010 4.191 1.00 9.14 C +ATOM 2818 C PHE A 353 10.599 -5.730 5.086 1.00 9.36 C +ATOM 2819 O PHE A 353 10.224 -6.625 5.844 1.00 9.24 O +ATOM 2820 CB PHE A 353 9.412 -5.771 2.882 1.00 9.21 C +ATOM 2821 CG PHE A 353 8.125 -5.451 2.195 1.00 9.26 C +ATOM 2822 CD1 PHE A 353 6.975 -6.167 2.494 1.00 9.46 C +ATOM 2823 CD2 PHE A 353 8.050 -4.418 1.279 1.00 9.31 C +ATOM 2824 CE1 PHE A 353 5.774 -5.864 1.879 1.00 9.50 C +ATOM 2825 CE2 PHE A 353 6.856 -4.111 0.662 1.00 9.38 C +ATOM 2826 CZ PHE A 353 5.717 -4.837 0.960 1.00 9.54 C +ATOM 2827 N GLN A 354 11.865 -5.340 5.014 1.00 9.73 N +ATOM 2828 CA GLN A 354 12.870 -5.937 5.886 1.00 10.19 C +ATOM 2829 C GLN A 354 12.648 -5.522 7.341 1.00 9.70 C +ATOM 2830 O GLN A 354 12.805 -6.317 8.276 1.00 9.14 O +ATOM 2831 CB GLN A 354 14.269 -5.532 5.433 1.00 11.08 C +ATOM 2832 CG GLN A 354 15.363 -6.367 6.053 1.00 12.13 C +ATOM 2833 CD GLN A 354 15.157 -7.850 5.812 1.00 13.13 C +ATOM 2834 OE1 GLN A 354 14.931 -8.283 4.676 1.00 14.78 O +ATOM 2835 NE2 GLN A 354 15.193 -8.632 6.883 1.00 14.06 N +ATOM 2836 N SER A 355 12.282 -4.260 7.525 1.00 9.16 N +ATOM 2837 CA SER A 355 11.934 -3.754 8.836 1.00 8.92 C +ATOM 2838 C SER A 355 10.762 -4.546 9.437 1.00 8.74 C +ATOM 2839 O SER A 355 10.812 -4.950 10.593 1.00 8.49 O +ATOM 2840 CB SER A 355 11.615 -2.257 8.757 1.00 8.91 C +ATOM 2841 OG SER A 355 11.336 -1.730 10.037 1.00 8.76 O +ATOM 2842 N AMET A 356 9.722 -4.782 8.645 0.75 8.69 N +ATOM 2843 N BMET A 356 9.715 -4.772 8.647 0.25 8.56 N +ATOM 2844 CA AMET A 356 8.565 -5.515 9.147 0.75 8.78 C +ATOM 2845 CA BMET A 356 8.554 -5.529 9.122 0.25 8.48 C +ATOM 2846 C AMET A 356 8.909 -6.980 9.421 0.75 8.56 C +ATOM 2847 C BMET A 356 8.908 -6.981 9.417 0.25 8.42 C +ATOM 2848 O AMET A 356 8.403 -7.572 10.377 0.75 8.39 O +ATOM 2849 O BMET A 356 8.396 -7.566 10.374 0.25 8.37 O +ATOM 2850 CB AMET A 356 7.380 -5.404 8.183 0.75 9.08 C +ATOM 2851 CB BMET A 356 7.421 -5.481 8.102 0.25 8.47 C +ATOM 2852 CG AMET A 356 6.065 -5.901 8.772 0.75 9.25 C +ATOM 2853 CG BMET A 356 6.992 -4.075 7.744 0.25 8.45 C +ATOM 2854 SD AMET A 356 5.627 -5.154 10.361 0.75 9.82 S +ATOM 2855 SD BMET A 356 6.981 -2.940 9.142 0.25 8.44 S +ATOM 2856 CE AMET A 356 5.492 -3.437 9.883 0.75 9.58 C +ATOM 2857 CE BMET A 356 5.751 -3.715 10.189 0.25 8.42 C +ATOM 2858 N THR A 357 9.774 -7.560 8.590 1.00 8.33 N +ATOM 2859 CA THR A 357 10.286 -8.907 8.840 1.00 8.37 C +ATOM 2860 C THR A 357 10.981 -8.972 10.201 1.00 8.51 C +ATOM 2861 O THR A 357 10.735 -9.877 10.990 1.00 8.37 O +ATOM 2862 CB THR A 357 11.282 -9.333 7.752 1.00 8.26 C +ATOM 2863 OG1 THR A 357 10.624 -9.341 6.482 1.00 8.19 O +ATOM 2864 CG2 THR A 357 11.854 -10.717 8.043 1.00 8.34 C +ATOM 2865 N ASN A 358 11.833 -7.993 10.484 1.00 8.71 N +ATOM 2866 CA ASN A 358 12.548 -7.966 11.755 1.00 9.01 C +ATOM 2867 C ASN A 358 11.625 -7.693 12.946 1.00 8.88 C +ATOM 2868 O ASN A 358 11.864 -8.199 14.040 1.00 8.90 O +ATOM 2869 CB ASN A 358 13.702 -6.962 11.685 1.00 9.58 C +ATOM 2870 CG ASN A 358 14.757 -7.372 10.670 1.00 10.08 C +ATOM 2871 OD1 ASN A 358 14.787 -8.521 10.227 1.00 11.39 O +ATOM 2872 ND2 ASN A 358 15.609 -6.442 10.291 1.00 10.49 N +ATOM 2873 N ALA A 359 10.566 -6.910 12.729 1.00 8.75 N +ATOM 2874 CA ALA A 359 9.549 -6.698 13.764 1.00 8.65 C +ATOM 2875 C ALA A 359 8.839 -8.005 14.141 1.00 8.67 C +ATOM 2876 O ALA A 359 8.633 -8.286 15.328 1.00 8.33 O +ATOM 2877 CB ALA A 359 8.543 -5.650 13.312 1.00 8.68 C +ATOM 2878 N PHE A 360 8.496 -8.809 13.140 1.00 8.86 N +ATOM 2879 CA PHE A 360 7.883 -10.111 13.396 1.00 9.25 C +ATOM 2880 C PHE A 360 8.835 -11.037 14.136 1.00 9.57 C +ATOM 2881 O PHE A 360 8.431 -11.748 15.056 1.00 9.41 O +ATOM 2882 CB PHE A 360 7.441 -10.784 12.096 1.00 9.36 C +ATOM 2883 CG PHE A 360 6.072 -10.368 11.612 1.00 9.63 C +ATOM 2884 CD1 PHE A 360 4.989 -10.294 12.483 1.00 9.91 C +ATOM 2885 CD2 PHE A 360 5.856 -10.095 10.270 1.00 9.88 C +ATOM 2886 CE1 PHE A 360 3.727 -9.931 12.024 1.00 10.10 C +ATOM 2887 CE2 PHE A 360 4.599 -9.739 9.809 1.00 10.04 C +ATOM 2888 CZ PHE A 360 3.535 -9.654 10.686 1.00 10.16 C +ATOM 2889 N LYS A 361 10.102 -11.025 13.741 1.00 10.05 N +ATOM 2890 CA LYS A 361 11.100 -11.845 14.410 1.00 10.74 C +ATOM 2891 C LYS A 361 11.297 -11.448 15.871 1.00 10.55 C +ATOM 2892 O LYS A 361 11.554 -12.311 16.711 1.00 11.28 O +ATOM 2893 CB LYS A 361 12.418 -11.809 13.647 1.00 11.22 C +ATOM 2894 CG LYS A 361 12.344 -12.564 12.330 1.00 11.88 C +ATOM 2895 CD LYS A 361 13.664 -12.537 11.587 1.00 12.76 C +ATOM 2896 CE LYS A 361 13.574 -13.253 10.256 1.00 13.39 C +ATOM 2897 NZ LYS A 361 14.915 -13.325 9.613 1.00 14.11 N +ATOM 2898 N ALA A 362 11.168 -10.155 16.166 1.00 10.35 N +ATOM 2899 CA ALA A 362 11.242 -9.647 17.541 1.00 10.19 C +ATOM 2900 C ALA A 362 10.051 -10.117 18.378 1.00 10.04 C +ATOM 2901 O ALA A 362 10.172 -10.329 19.587 1.00 10.28 O +ATOM 2902 CB ALA A 362 11.316 -8.126 17.542 1.00 10.30 C +ATOM 2903 N GLY A 363 8.901 -10.266 17.728 1.00 9.63 N +ATOM 2904 CA GLY A 363 7.677 -10.676 18.387 1.00 9.34 C +ATOM 2905 C GLY A 363 6.764 -9.476 18.534 1.00 9.04 C +ATOM 2906 O GLY A 363 7.131 -8.482 19.164 1.00 9.23 O +ATOM 2907 N AMET A 364 5.578 -9.587 17.941 0.60 8.60 N +ATOM 2908 N BMET A 364 5.581 -9.542 17.938 0.40 9.09 N +ATOM 2909 CA AMET A 364 4.566 -8.535 17.937 0.60 8.42 C +ATOM 2910 CA BMET A 364 4.654 -8.420 17.998 0.40 9.13 C +ATOM 2911 C AMET A 364 3.518 -8.769 19.017 0.60 8.16 C +ATOM 2912 C BMET A 364 3.480 -8.715 18.926 0.40 8.58 C +ATOM 2913 O AMET A 364 3.060 -9.895 19.198 0.60 8.09 O +ATOM 2914 O BMET A 364 2.924 -9.814 18.923 0.40 8.48 O +ATOM 2915 CB AMET A 364 3.848 -8.532 16.586 0.60 8.43 C +ATOM 2916 CB BMET A 364 4.169 -8.059 16.595 0.40 9.75 C +ATOM 2917 CG AMET A 364 4.682 -8.079 15.399 0.60 8.41 C +ATOM 2918 CG BMET A 364 5.298 -7.903 15.588 0.40 10.25 C +ATOM 2919 SD AMET A 364 4.971 -6.304 15.427 0.60 8.38 S +ATOM 2920 SD BMET A 364 4.784 -7.199 14.010 0.40 11.35 S +ATOM 2921 CE AMET A 364 4.804 -5.887 13.697 0.60 8.43 C +ATOM 2922 CE BMET A 364 4.554 -5.481 14.458 0.40 11.04 C +ATOM 2923 N VAL A 365 3.119 -7.702 19.707 1.00 7.89 N +ATOM 2924 CA VAL A 365 1.996 -7.752 20.642 1.00 7.57 C +ATOM 2925 C VAL A 365 0.733 -7.276 19.916 1.00 7.25 C +ATOM 2926 O VAL A 365 0.783 -6.304 19.157 1.00 7.16 O +ATOM 2927 CB VAL A 365 2.278 -6.852 21.862 1.00 7.56 C +ATOM 2928 CG1 VAL A 365 1.051 -6.721 22.761 1.00 7.61 C +ATOM 2929 CG2 VAL A 365 3.477 -7.386 22.631 1.00 7.58 C +ATOM 2930 N LEU A 366 -0.393 -7.955 20.156 1.00 6.92 N +ATOM 2931 CA LEU A 366 -1.671 -7.597 19.545 1.00 6.85 C +ATOM 2932 C LEU A 366 -2.347 -6.497 20.353 1.00 6.66 C +ATOM 2933 O LEU A 366 -2.520 -6.618 21.572 1.00 6.41 O +ATOM 2934 CB LEU A 366 -2.590 -8.820 19.465 1.00 6.87 C +ATOM 2935 CG LEU A 366 -3.994 -8.596 18.887 1.00 7.01 C +ATOM 2936 CD1 LEU A 366 -3.918 -8.138 17.440 1.00 7.11 C +ATOM 2937 CD2 LEU A 366 -4.813 -9.873 19.007 1.00 7.11 C +ATOM 2938 N VAL A 367 -2.720 -5.428 19.661 1.00 6.65 N +ATOM 2939 CA VAL A 367 -3.393 -4.283 20.249 1.00 6.77 C +ATOM 2940 C VAL A 367 -4.792 -4.193 19.666 1.00 6.92 C +ATOM 2941 O VAL A 367 -4.958 -4.298 18.450 1.00 6.68 O +ATOM 2942 CB VAL A 367 -2.652 -2.978 19.903 1.00 6.71 C +ATOM 2943 CG1 VAL A 367 -3.226 -1.804 20.688 1.00 6.77 C +ATOM 2944 CG2 VAL A 367 -1.156 -3.127 20.142 1.00 6.67 C +ATOM 2945 N MET A 368 -5.787 -4.003 20.527 1.00 7.28 N +ATOM 2946 CA MET A 368 -7.161 -3.766 20.087 1.00 7.78 C +ATOM 2947 C MET A 368 -7.673 -2.510 20.761 1.00 7.64 C +ATOM 2948 O MET A 368 -7.673 -2.420 21.984 1.00 7.46 O +ATOM 2949 CB MET A 368 -8.033 -4.973 20.404 1.00 8.53 C +ATOM 2950 CG MET A 368 -7.708 -6.153 19.502 1.00 9.12 C +ATOM 2951 SD MET A 368 -8.514 -7.688 19.961 1.00 10.75 S +ATOM 2952 CE MET A 368 -7.561 -8.132 21.398 1.00 10.30 C +ATOM 2953 N SER A 369 -8.094 -1.536 19.958 1.00 7.70 N +ATOM 2954 CA SER A 369 -8.402 -0.212 20.469 1.00 7.69 C +ATOM 2955 C SER A 369 -9.626 0.381 19.783 1.00 7.72 C +ATOM 2956 O SER A 369 -10.071 -0.101 18.741 1.00 7.71 O +ATOM 2957 CB SER A 369 -7.202 0.711 20.253 1.00 7.88 C +ATOM 2958 OG SER A 369 -7.042 0.987 18.874 1.00 8.32 O +ATOM 2959 N LEU A 370 -10.168 1.423 20.403 1.00 7.70 N +ATOM 2960 CA LEU A 370 -11.228 2.230 19.825 1.00 7.85 C +ATOM 2961 C LEU A 370 -10.918 3.676 20.174 1.00 8.09 C +ATOM 2962 O LEU A 370 -10.728 4.007 21.344 1.00 8.00 O +ATOM 2963 CB LEU A 370 -12.589 1.821 20.397 1.00 7.79 C +ATOM 2964 CG LEU A 370 -13.794 2.629 19.900 1.00 7.83 C +ATOM 2965 CD1 LEU A 370 -13.916 2.549 18.383 1.00 7.94 C +ATOM 2966 CD2 LEU A 370 -15.075 2.160 20.576 1.00 7.92 C +ATOM 2967 N TRP A 371 -10.844 4.541 19.169 1.00 8.37 N +ATOM 2968 CA TRP A 371 -10.412 5.907 19.407 1.00 8.85 C +ATOM 2969 C TRP A 371 -10.989 6.919 18.438 1.00 9.13 C +ATOM 2970 O TRP A 371 -11.399 6.581 17.326 1.00 8.75 O +ATOM 2971 CB TRP A 371 -8.881 5.991 19.404 1.00 8.98 C +ATOM 2972 CG TRP A 371 -8.177 5.528 18.141 1.00 9.28 C +ATOM 2973 CD1 TRP A 371 -8.118 4.255 17.649 1.00 9.59 C +ATOM 2974 CD2 TRP A 371 -7.383 6.333 17.256 1.00 9.46 C +ATOM 2975 NE1 TRP A 371 -7.363 4.224 16.505 1.00 9.70 N +ATOM 2976 CE2 TRP A 371 -6.899 5.485 16.242 1.00 9.62 C +ATOM 2977 CE3 TRP A 371 -7.050 7.691 17.215 1.00 9.54 C +ATOM 2978 CZ2 TRP A 371 -6.092 5.949 15.200 1.00 9.63 C +ATOM 2979 CZ3 TRP A 371 -6.244 8.150 16.179 1.00 9.59 C +ATOM 2980 CH2 TRP A 371 -5.780 7.281 15.188 1.00 9.66 C +ATOM 2981 N ASP A 372 -11.042 8.166 18.900 1.00 9.54 N +ATOM 2982 CA ASP A 372 -11.200 9.314 18.012 1.00 10.11 C +ATOM 2983 C ASP A 372 -9.885 10.080 17.948 1.00 10.27 C +ATOM 2984 O ASP A 372 -8.974 9.843 18.742 1.00 10.34 O +ATOM 2985 CB ASP A 372 -12.405 10.192 18.383 1.00 10.34 C +ATOM 2986 CG ASP A 372 -12.330 10.798 19.778 1.00 10.59 C +ATOM 2987 OD1 ASP A 372 -11.427 10.474 20.572 1.00 10.90 O +ATOM 2988 OD2 ASP A 372 -13.222 11.615 20.078 1.00 11.11 O +ATOM 2989 N ASP A 373 -9.781 10.976 16.974 1.00 10.77 N +ATOM 2990 CA ASP A 373 -8.497 11.511 16.546 1.00 11.21 C +ATOM 2991 C ASP A 373 -8.451 13.014 16.788 1.00 11.98 C +ATOM 2992 O ASP A 373 -9.022 13.800 16.033 1.00 11.56 O +ATOM 2993 CB ASP A 373 -8.306 11.154 15.068 1.00 11.13 C +ATOM 2994 CG ASP A 373 -7.059 11.753 14.446 1.00 11.15 C +ATOM 2995 OD1 ASP A 373 -6.199 12.324 15.153 1.00 11.38 O +ATOM 2996 OD2 ASP A 373 -6.944 11.649 13.207 1.00 11.02 O +ATOM 2997 N TYR A 374 -7.754 13.396 17.854 1.00 13.10 N +ATOM 2998 CA TYR A 374 -7.654 14.796 18.248 1.00 14.18 C +ATOM 2999 C TYR A 374 -6.694 15.597 17.354 1.00 14.81 C +ATOM 3000 O TYR A 374 -6.694 16.829 17.402 1.00 15.18 O +ATOM 3001 CB TYR A 374 -7.250 14.903 19.725 1.00 14.60 C +ATOM 3002 CG TYR A 374 -8.406 14.749 20.692 1.00 15.21 C +ATOM 3003 CD1 TYR A 374 -8.998 13.511 20.915 1.00 15.41 C +ATOM 3004 CD2 TYR A 374 -8.915 15.851 21.375 1.00 15.48 C +ATOM 3005 CE1 TYR A 374 -10.063 13.374 21.793 1.00 15.82 C +ATOM 3006 CE2 TYR A 374 -9.977 15.724 22.253 1.00 15.78 C +ATOM 3007 CZ TYR A 374 -10.546 14.487 22.461 1.00 15.98 C +ATOM 3008 OH TYR A 374 -11.602 14.367 23.335 1.00 16.81 O +ATOM 3009 N TYR A 375 -5.895 14.909 16.535 1.00 15.55 N +ATOM 3010 CA TYR A 375 -4.985 15.575 15.602 1.00 16.48 C +ATOM 3011 C TYR A 375 -5.673 15.921 14.280 1.00 15.40 C +ATOM 3012 O TYR A 375 -5.688 17.080 13.869 1.00 15.90 O +ATOM 3013 CB TYR A 375 -3.750 14.704 15.343 1.00 18.18 C +ATOM 3014 CG TYR A 375 -2.812 15.251 14.285 1.00 20.45 C +ATOM 3015 CD1 TYR A 375 -2.100 16.434 14.496 1.00 21.69 C +ATOM 3016 CD2 TYR A 375 -2.622 14.578 13.078 1.00 21.58 C +ATOM 3017 CE1 TYR A 375 -1.234 16.930 13.528 1.00 22.81 C +ATOM 3018 CE2 TYR A 375 -1.762 15.068 12.108 1.00 22.77 C +ATOM 3019 CZ TYR A 375 -1.072 16.244 12.334 1.00 23.23 C +ATOM 3020 OH TYR A 375 -0.216 16.727 11.366 1.00 25.63 O +ATOM 3021 N ALA A 376 -6.240 14.912 13.618 1.00 13.99 N +ATOM 3022 CA ALA A 376 -6.768 15.083 12.258 1.00 12.98 C +ATOM 3023 C ALA A 376 -8.194 14.563 12.028 1.00 12.00 C +ATOM 3024 O ALA A 376 -8.608 14.385 10.879 1.00 11.47 O +ATOM 3025 CB ALA A 376 -5.806 14.461 11.258 1.00 13.13 C +ATOM 3026 N ASP A 377 -8.938 14.331 13.110 1.00 11.51 N +ATOM 3027 CA ASP A 377 -10.367 13.998 13.044 1.00 11.23 C +ATOM 3028 C ASP A 377 -10.670 12.735 12.223 1.00 10.23 C +ATOM 3029 O ASP A 377 -11.785 12.555 11.743 1.00 9.95 O +ATOM 3030 CB ASP A 377 -11.173 15.189 12.501 1.00 11.92 C +ATOM 3031 CG ASP A 377 -10.975 16.462 13.318 1.00 12.51 C +ATOM 3032 OD1 ASP A 377 -10.584 16.381 14.499 1.00 13.41 O +ATOM 3033 OD2 ASP A 377 -11.220 17.558 12.772 1.00 14.11 O +ATOM 3034 N MET A 378 -9.662 11.877 12.083 1.00 9.51 N +ATOM 3035 CA MET A 378 -9.744 10.628 11.332 1.00 8.92 C +ATOM 3036 C MET A 378 -9.963 10.861 9.836 1.00 8.66 C +ATOM 3037 O MET A 378 -10.347 9.945 9.109 1.00 8.50 O +ATOM 3038 CB MET A 378 -10.826 9.705 11.903 1.00 8.79 C +ATOM 3039 CG MET A 378 -10.396 8.245 11.946 1.00 8.60 C +ATOM 3040 SD MET A 378 -9.077 7.947 13.142 1.00 8.40 S +ATOM 3041 CE MET A 378 -9.985 8.096 14.682 1.00 8.40 C +ATOM 3042 N LEU A 379 -9.669 12.073 9.371 1.00 8.55 N +ATOM 3043 CA LEU A 379 -9.959 12.443 7.987 1.00 8.48 C +ATOM 3044 C LEU A 379 -9.067 11.705 7.002 1.00 8.45 C +ATOM 3045 O LEU A 379 -9.482 11.410 5.878 1.00 8.49 O +ATOM 3046 CB LEU A 379 -9.829 13.955 7.797 1.00 8.58 C +ATOM 3047 CG LEU A 379 -10.868 14.790 8.547 1.00 8.68 C +ATOM 3048 CD1 LEU A 379 -10.397 16.234 8.607 1.00 8.90 C +ATOM 3049 CD2 LEU A 379 -12.257 14.695 7.922 1.00 8.78 C +ATOM 3050 N TRP A 380 -7.848 11.406 7.434 1.00 8.40 N +ATOM 3051 CA TRP A 380 -6.920 10.565 6.671 1.00 8.34 C +ATOM 3052 C TRP A 380 -7.502 9.169 6.348 1.00 8.11 C +ATOM 3053 O TRP A 380 -7.102 8.538 5.363 1.00 8.03 O +ATOM 3054 CB TRP A 380 -5.601 10.428 7.439 1.00 8.63 C +ATOM 3055 CG TRP A 380 -5.783 9.879 8.820 1.00 8.96 C +ATOM 3056 CD1 TRP A 380 -5.993 10.587 9.967 1.00 9.23 C +ATOM 3057 CD2 TRP A 380 -5.807 8.501 9.189 1.00 9.21 C +ATOM 3058 NE1 TRP A 380 -6.146 9.730 11.031 1.00 9.26 N +ATOM 3059 CE2 TRP A 380 -6.026 8.442 10.579 1.00 9.40 C +ATOM 3060 CE3 TRP A 380 -5.658 7.307 8.477 1.00 9.40 C +ATOM 3061 CZ2 TRP A 380 -6.098 7.231 11.271 1.00 9.35 C +ATOM 3062 CZ3 TRP A 380 -5.733 6.107 9.165 1.00 9.48 C +ATOM 3063 CH2 TRP A 380 -5.946 6.080 10.545 1.00 9.45 C +ATOM 3064 N LEU A 381 -8.424 8.689 7.183 1.00 7.82 N +ATOM 3065 CA LEU A 381 -9.068 7.392 6.973 1.00 7.73 C +ATOM 3066 C LEU A 381 -10.313 7.477 6.109 1.00 7.81 C +ATOM 3067 O LEU A 381 -10.523 6.616 5.253 1.00 7.68 O +ATOM 3068 CB LEU A 381 -9.435 6.746 8.317 1.00 7.74 C +ATOM 3069 CG LEU A 381 -10.076 5.350 8.285 1.00 7.74 C +ATOM 3070 CD1 LEU A 381 -9.172 4.346 7.580 1.00 7.81 C +ATOM 3071 CD2 LEU A 381 -10.429 4.889 9.698 1.00 7.77 C +ATOM 3072 N ASP A 382 -11.156 8.483 6.344 1.00 7.94 N +ATOM 3073 CA ASP A 382 -12.518 8.435 5.809 1.00 8.11 C +ATOM 3074 C ASP A 382 -13.040 9.688 5.097 1.00 8.25 C +ATOM 3075 O ASP A 382 -14.209 9.723 4.727 1.00 8.30 O +ATOM 3076 CB ASP A 382 -13.499 7.998 6.918 1.00 8.18 C +ATOM 3077 CG ASP A 382 -13.569 8.978 8.087 1.00 8.26 C +ATOM 3078 OD1 ASP A 382 -13.313 10.186 7.883 1.00 8.29 O +ATOM 3079 OD2 ASP A 382 -13.913 8.533 9.211 1.00 8.15 O +ATOM 3080 N SER A 383 -12.196 10.694 4.885 1.00 8.56 N +ATOM 3081 CA SER A 383 -12.671 11.955 4.314 1.00 8.84 C +ATOM 3082 C SER A 383 -12.770 11.913 2.792 1.00 9.09 C +ATOM 3083 O SER A 383 -11.968 11.267 2.121 1.00 9.07 O +ATOM 3084 CB SER A 383 -11.760 13.117 4.713 1.00 8.98 C +ATOM 3085 OG SER A 383 -12.303 14.364 4.286 1.00 9.31 O +ATOM 3086 N VAL A 384 -13.746 12.643 2.256 1.00 9.29 N +ATOM 3087 CA VAL A 384 -13.788 12.934 0.821 1.00 9.64 C +ATOM 3088 C VAL A 384 -12.507 13.627 0.346 1.00 9.74 C +ATOM 3089 O VAL A 384 -12.168 13.564 -0.841 1.00 10.12 O +ATOM 3090 CB VAL A 384 -15.019 13.785 0.421 1.00 9.68 C +ATOM 3091 CG1 VAL A 384 -16.310 13.039 0.723 1.00 9.84 C +ATOM 3092 CG2 VAL A 384 -15.001 15.155 1.095 1.00 9.74 C +ATOM 3093 N ALA A 385 -11.795 14.286 1.258 1.00 10.00 N +ATOM 3094 CA ALA A 385 -10.496 14.860 0.938 1.00 10.37 C +ATOM 3095 C ALA A 385 -9.593 15.001 2.166 1.00 10.68 C +ATOM 3096 O ALA A 385 -9.991 15.577 3.179 1.00 10.64 O +ATOM 3097 CB ALA A 385 -10.689 16.216 0.271 1.00 10.38 C +ATOM 3098 N TYR A 386 -8.371 14.477 2.063 1.00 11.11 N +ATOM 3099 CA TYR A 386 -7.327 14.761 3.043 1.00 11.97 C +ATOM 3100 C TYR A 386 -5.998 15.015 2.318 1.00 12.42 C +ATOM 3101 O TYR A 386 -5.585 14.187 1.512 1.00 12.73 O +ATOM 3102 CB TYR A 386 -7.164 13.624 4.058 1.00 12.02 C +ATOM 3103 CG TYR A 386 -6.252 14.017 5.206 1.00 12.18 C +ATOM 3104 CD1 TYR A 386 -6.708 14.852 6.221 1.00 12.41 C +ATOM 3105 CD2 TYR A 386 -4.927 13.589 5.256 1.00 12.50 C +ATOM 3106 CE1 TYR A 386 -5.882 15.236 7.264 1.00 12.80 C +ATOM 3107 CE2 TYR A 386 -4.093 13.966 6.297 1.00 12.72 C +ATOM 3108 CZ TYR A 386 -4.572 14.789 7.297 1.00 13.00 C +ATOM 3109 OH TYR A 386 -3.751 15.177 8.339 1.00 14.02 O +ATOM 3110 N PRO A 387 -5.345 16.155 2.568 1.00 13.71 N +ATOM 3111 CA PRO A 387 -5.854 17.225 3.433 1.00 14.02 C +ATOM 3112 C PRO A 387 -7.162 17.828 2.911 1.00 14.13 C +ATOM 3113 O PRO A 387 -7.496 17.657 1.736 1.00 13.86 O +ATOM 3114 CB PRO A 387 -4.718 18.260 3.432 1.00 14.29 C +ATOM 3115 CG PRO A 387 -3.865 17.925 2.263 1.00 14.31 C +ATOM 3116 CD PRO A 387 -3.994 16.449 2.060 1.00 14.10 C +ATOM 3117 N THR A 388 -7.895 18.511 3.786 1.00 14.80 N +ATOM 3118 CA THR A 388 -9.260 18.947 3.470 1.00 15.32 C +ATOM 3119 C THR A 388 -9.327 19.995 2.362 1.00 16.05 C +ATOM 3120 O THR A 388 -10.378 20.166 1.742 1.00 16.15 O +ATOM 3121 CB THR A 388 -9.992 19.491 4.711 1.00 15.67 C +ATOM 3122 OG1 THR A 388 -9.245 20.572 5.278 1.00 15.96 O +ATOM 3123 CG2 THR A 388 -10.180 18.390 5.738 1.00 15.63 C +ATOM 3124 N ASP A 389 -8.213 20.684 2.121 1.00 16.84 N +ATOM 3125 CA ASP A 389 -8.124 21.704 1.071 1.00 17.68 C +ATOM 3126 C ASP A 389 -7.555 21.183 -0.259 1.00 17.58 C +ATOM 3127 O ASP A 389 -7.390 21.954 -1.203 1.00 16.98 O +ATOM 3128 CB ASP A 389 -7.300 22.905 1.566 1.00 18.69 C +ATOM 3129 CG ASP A 389 -5.866 22.539 1.944 1.00 19.74 C +ATOM 3130 OD1 ASP A 389 -5.548 21.338 2.030 1.00 20.80 O +ATOM 3131 OD2 ASP A 389 -5.046 23.461 2.162 1.00 21.54 O +ATOM 3132 N ALA A 390 -7.255 19.885 -0.334 1.00 17.44 N +ATOM 3133 CA ALA A 390 -6.704 19.295 -1.548 1.00 17.94 C +ATOM 3134 C ALA A 390 -7.814 18.914 -2.514 1.00 18.53 C +ATOM 3135 O ALA A 390 -8.968 18.750 -2.119 1.00 18.47 O +ATOM 3136 CB ALA A 390 -5.859 18.078 -1.209 1.00 17.87 C +ATOM 3137 N ASP A 391 -7.445 18.760 -3.780 1.00 19.77 N +ATOM 3138 CA ASP A 391 -8.382 18.427 -4.844 1.00 20.81 C +ATOM 3139 C ASP A 391 -8.605 16.911 -4.894 1.00 20.98 C +ATOM 3140 O ASP A 391 -7.650 16.170 -5.103 1.00 19.85 O +ATOM 3141 CB ASP A 391 -7.800 18.914 -6.174 1.00 21.67 C +ATOM 3142 CG ASP A 391 -8.798 18.861 -7.318 1.00 22.73 C +ATOM 3143 OD1 ASP A 391 -9.870 18.227 -7.181 1.00 23.75 O +ATOM 3144 OD2 ASP A 391 -8.493 19.459 -8.369 1.00 24.40 O +ATOM 3145 N PRO A 392 -9.861 16.442 -4.719 1.00 21.56 N +ATOM 3146 CA PRO A 392 -10.134 15.000 -4.854 1.00 21.53 C +ATOM 3147 C PRO A 392 -9.790 14.399 -6.228 1.00 21.47 C +ATOM 3148 O PRO A 392 -9.615 13.182 -6.330 1.00 22.07 O +ATOM 3149 CB PRO A 392 -11.642 14.897 -4.587 1.00 22.05 C +ATOM 3150 CG PRO A 392 -11.965 16.094 -3.770 1.00 21.99 C +ATOM 3151 CD PRO A 392 -11.061 17.178 -4.276 1.00 21.98 C +ATOM 3152 N SER A 393 -9.694 15.240 -7.261 1.00 20.45 N +ATOM 3153 CA SER A 393 -9.184 14.821 -8.577 1.00 20.01 C +ATOM 3154 C SER A 393 -7.731 14.363 -8.539 1.00 18.65 C +ATOM 3155 O SER A 393 -7.275 13.669 -9.449 1.00 18.69 O +ATOM 3156 CB SER A 393 -9.289 15.960 -9.595 1.00 20.96 C +ATOM 3157 OG SER A 393 -10.629 16.198 -9.959 1.00 22.09 O +ATOM 3158 N THR A 394 -6.993 14.793 -7.523 1.00 16.62 N +ATOM 3159 CA THR A 394 -5.622 14.356 -7.338 1.00 15.57 C +ATOM 3160 C THR A 394 -5.645 12.966 -6.710 1.00 14.26 C +ATOM 3161 O THR A 394 -6.258 12.779 -5.660 1.00 13.80 O +ATOM 3162 CB THR A 394 -4.856 15.318 -6.419 1.00 15.74 C +ATOM 3163 OG1 THR A 394 -4.940 16.648 -6.946 1.00 16.52 O +ATOM 3164 CG2 THR A 394 -3.396 14.906 -6.300 1.00 15.90 C +ATOM 3165 N PRO A 395 -4.994 11.982 -7.353 1.00 13.36 N +ATOM 3166 CA PRO A 395 -4.949 10.644 -6.770 1.00 12.79 C +ATOM 3167 C PRO A 395 -4.384 10.637 -5.350 1.00 11.87 C +ATOM 3168 O PRO A 395 -3.361 11.274 -5.089 1.00 11.65 O +ATOM 3169 CB PRO A 395 -4.019 9.884 -7.712 1.00 13.12 C +ATOM 3170 CG PRO A 395 -4.187 10.567 -9.027 1.00 13.40 C +ATOM 3171 CD PRO A 395 -4.364 12.017 -8.686 1.00 13.33 C +ATOM 3172 N GLY A 396 -5.060 9.924 -4.452 1.00 11.16 N +ATOM 3173 CA GLY A 396 -4.623 9.784 -3.066 1.00 10.67 C +ATOM 3174 C GLY A 396 -5.300 10.718 -2.082 1.00 10.35 C +ATOM 3175 O GLY A 396 -5.155 10.554 -0.869 1.00 10.14 O +ATOM 3176 N VAL A 397 -6.040 11.698 -2.588 1.00 9.93 N +ATOM 3177 CA VAL A 397 -6.681 12.684 -1.722 1.00 9.69 C +ATOM 3178 C VAL A 397 -7.960 12.149 -1.059 1.00 9.46 C +ATOM 3179 O VAL A 397 -8.145 12.334 0.145 1.00 9.40 O +ATOM 3180 CB VAL A 397 -6.951 13.999 -2.493 1.00 9.62 C +ATOM 3181 CG1 VAL A 397 -7.921 14.901 -1.735 1.00 9.56 C +ATOM 3182 CG2 VAL A 397 -5.634 14.720 -2.745 1.00 9.68 C +ATOM 3183 N ALA A 398 -8.836 11.497 -1.824 1.00 9.42 N +ATOM 3184 CA ALA A 398 -10.094 10.958 -1.283 1.00 9.34 C +ATOM 3185 C ALA A 398 -9.871 9.616 -0.588 1.00 9.16 C +ATOM 3186 O ALA A 398 -9.215 8.732 -1.141 1.00 9.52 O +ATOM 3187 CB ALA A 398 -11.132 10.808 -2.392 1.00 9.39 C +ATOM 3188 N ARG A 399 -10.399 9.468 0.625 1.00 9.00 N +ATOM 3189 CA ARG A 399 -10.257 8.210 1.373 1.00 8.95 C +ATOM 3190 C ARG A 399 -11.574 7.585 1.830 1.00 8.63 C +ATOM 3191 O ARG A 399 -11.597 6.431 2.241 1.00 8.13 O +ATOM 3192 CB ARG A 399 -9.343 8.412 2.579 1.00 9.26 C +ATOM 3193 CG ARG A 399 -7.922 8.832 2.214 1.00 9.52 C +ATOM 3194 CD ARG A 399 -7.715 10.282 2.566 1.00 9.68 C +ATOM 3195 NE ARG A 399 -6.451 10.821 2.069 1.00 9.62 N +ATOM 3196 CZ ARG A 399 -5.246 10.589 2.590 1.00 9.50 C +ATOM 3197 NH1 ARG A 399 -5.087 9.788 3.645 1.00 9.54 N +ATOM 3198 NH2 ARG A 399 -4.181 11.180 2.056 1.00 9.65 N +ATOM 3199 N GLY A 400 -12.661 8.344 1.757 1.00 8.62 N +ATOM 3200 CA GLY A 400 -13.982 7.852 2.128 1.00 8.82 C +ATOM 3201 C GLY A 400 -15.032 8.881 1.774 1.00 9.05 C +ATOM 3202 O GLY A 400 -14.760 9.808 1.016 1.00 8.92 O +ATOM 3203 N THR A 401 -16.227 8.723 2.331 1.00 9.25 N +ATOM 3204 CA THR A 401 -17.366 9.572 1.996 1.00 9.65 C +ATOM 3205 C THR A 401 -17.679 10.620 3.073 1.00 9.93 C +ATOM 3206 O THR A 401 -18.648 11.371 2.943 1.00 9.84 O +ATOM 3207 CB THR A 401 -18.623 8.714 1.769 1.00 9.68 C +ATOM 3208 OG1 THR A 401 -18.978 8.048 2.988 1.00 9.87 O +ATOM 3209 CG2 THR A 401 -18.378 7.684 0.673 1.00 9.80 C +ATOM 3210 N CYS A 402 -16.864 10.692 4.124 1.00 10.33 N +ATOM 3211 CA CYS A 402 -17.151 11.606 5.230 1.00 10.56 C +ATOM 3212 C CYS A 402 -16.808 13.040 4.846 1.00 11.17 C +ATOM 3213 O CYS A 402 -15.843 13.287 4.128 1.00 10.98 O +ATOM 3214 CB CYS A 402 -16.376 11.200 6.484 1.00 10.62 C +ATOM 3215 SG CYS A 402 -16.760 9.528 7.053 1.00 10.58 S +ATOM 3216 N SER A 403 -17.595 13.991 5.333 1.00 11.85 N +ATOM 3217 CA SER A 403 -17.321 15.394 5.047 1.00 12.50 C +ATOM 3218 C SER A 403 -16.013 15.832 5.696 1.00 12.57 C +ATOM 3219 O SER A 403 -15.545 15.219 6.666 1.00 12.43 O +ATOM 3220 CB SER A 403 -18.465 16.281 5.538 1.00 13.04 C +ATOM 3221 OG SER A 403 -18.418 16.443 6.939 1.00 14.25 O +ATOM 3222 N THR A 404 -15.433 16.902 5.161 1.00 12.87 N +ATOM 3223 CA THR A 404 -14.196 17.460 5.700 1.00 13.12 C +ATOM 3224 C THR A 404 -14.363 18.072 7.093 1.00 13.21 C +ATOM 3225 O THR A 404 -13.368 18.329 7.764 1.00 13.27 O +ATOM 3226 CB THR A 404 -13.623 18.550 4.774 1.00 13.47 C +ATOM 3227 OG1 THR A 404 -14.628 19.543 4.530 1.00 13.88 O +ATOM 3228 CG2 THR A 404 -13.158 17.946 3.457 1.00 13.48 C +ATOM 3229 N THR A 405 -15.608 18.321 7.504 1.00 13.38 N +ATOM 3230 CA THR A 405 -15.908 18.858 8.830 1.00 13.58 C +ATOM 3231 C THR A 405 -16.300 17.764 9.832 1.00 13.36 C +ATOM 3232 O THR A 405 -16.711 18.065 10.955 1.00 13.67 O +ATOM 3233 CB THR A 405 -17.051 19.892 8.750 1.00 14.06 C +ATOM 3234 OG1 THR A 405 -18.230 19.260 8.240 1.00 14.63 O +ATOM 3235 CG2 THR A 405 -16.666 21.052 7.842 1.00 14.45 C +ATOM 3236 N SER A 406 -16.158 16.501 9.435 1.00 12.72 N +ATOM 3237 CA SER A 406 -16.581 15.371 10.256 1.00 12.50 C +ATOM 3238 C SER A 406 -15.505 14.947 11.253 1.00 12.30 C +ATOM 3239 O SER A 406 -14.332 15.278 11.102 1.00 12.36 O +ATOM 3240 CB SER A 406 -16.938 14.179 9.359 1.00 12.46 C +ATOM 3241 OG SER A 406 -15.770 13.584 8.819 1.00 12.13 O +ATOM 3242 N GLY A 407 -15.923 14.211 12.275 1.00 12.56 N +ATOM 3243 CA GLY A 407 -14.994 13.576 13.208 1.00 12.51 C +ATOM 3244 C GLY A 407 -14.308 14.447 14.249 1.00 12.77 C +ATOM 3245 O GLY A 407 -13.357 14.000 14.882 1.00 12.33 O +ATOM 3246 N VAL A 408 -14.779 15.675 14.459 1.00 13.07 N +ATOM 3247 CA VAL A 408 -14.220 16.509 15.526 1.00 13.52 C +ATOM 3248 C VAL A 408 -14.583 15.855 16.865 1.00 13.89 C +ATOM 3249 O VAL A 408 -15.759 15.591 17.105 1.00 14.13 O +ATOM 3250 CB VAL A 408 -14.770 17.951 15.478 1.00 13.64 C +ATOM 3251 CG1 VAL A 408 -14.265 18.763 16.664 1.00 13.79 C +ATOM 3252 CG2 VAL A 408 -14.394 18.626 14.164 1.00 13.75 C +ATOM 3253 N PRO A 409 -13.583 15.577 17.730 1.00 14.37 N +ATOM 3254 CA PRO A 409 -13.882 14.860 18.977 1.00 14.86 C +ATOM 3255 C PRO A 409 -15.046 15.425 19.793 1.00 15.58 C +ATOM 3256 O PRO A 409 -15.921 14.672 20.214 1.00 15.65 O +ATOM 3257 CB PRO A 409 -12.575 14.969 19.758 1.00 14.75 C +ATOM 3258 CG PRO A 409 -11.532 14.986 18.701 1.00 14.61 C +ATOM 3259 CD PRO A 409 -12.129 15.732 17.536 1.00 14.45 C +ATOM 3260 N SER A 410 -15.065 16.740 19.993 1.00 16.42 N +ATOM 3261 CA SER A 410 -16.124 17.370 20.785 1.00 17.47 C +ATOM 3262 C SER A 410 -17.506 17.174 20.161 1.00 17.75 C +ATOM 3263 O SER A 410 -18.508 17.106 20.878 1.00 18.50 O +ATOM 3264 CB SER A 410 -15.830 18.860 20.988 1.00 17.83 C +ATOM 3265 OG SER A 410 -15.766 19.546 19.753 1.00 18.46 O +ATOM 3266 N ASP A 411 -17.562 17.082 18.832 1.00 17.75 N +ATOM 3267 CA ASP A 411 -18.813 16.781 18.131 1.00 17.86 C +ATOM 3268 C ASP A 411 -19.196 15.310 18.313 1.00 17.32 C +ATOM 3269 O ASP A 411 -20.268 15.001 18.834 1.00 17.47 O +ATOM 3270 CB ASP A 411 -18.704 17.104 16.632 1.00 18.72 C +ATOM 3271 CG ASP A 411 -18.552 18.598 16.345 1.00 19.41 C +ATOM 3272 OD1 ASP A 411 -18.844 19.435 17.226 1.00 20.44 O +ATOM 3273 OD2 ASP A 411 -18.152 18.940 15.214 1.00 20.03 O +ATOM 3274 N ILE A 412 -18.313 14.403 17.897 1.00 16.74 N +ATOM 3275 CA ILE A 412 -18.664 12.979 17.845 1.00 16.28 C +ATOM 3276 C ILE A 412 -18.751 12.290 19.206 1.00 16.43 C +ATOM 3277 O ILE A 412 -19.477 11.312 19.344 1.00 16.15 O +ATOM 3278 CB ILE A 412 -17.758 12.165 16.886 1.00 16.01 C +ATOM 3279 CG1 ILE A 412 -16.291 12.189 17.328 1.00 15.80 C +ATOM 3280 CG2 ILE A 412 -17.916 12.671 15.455 1.00 16.22 C +ATOM 3281 CD1 ILE A 412 -15.422 11.205 16.574 1.00 15.62 C +ATOM 3282 N GLU A 413 -18.045 12.801 20.213 1.00 16.67 N +ATOM 3283 CA GLU A 413 -18.196 12.270 21.573 1.00 17.22 C +ATOM 3284 C GLU A 413 -19.604 12.499 22.142 1.00 18.24 C +ATOM 3285 O GLU A 413 -20.019 11.800 23.065 1.00 18.54 O +ATOM 3286 CB GLU A 413 -17.122 12.822 22.505 1.00 16.85 C +ATOM 3287 CG GLU A 413 -15.758 12.201 22.244 1.00 16.60 C +ATOM 3288 CD GLU A 413 -14.617 12.939 22.909 1.00 16.52 C +ATOM 3289 OE1 GLU A 413 -14.870 13.709 23.860 1.00 16.71 O +ATOM 3290 OE2 GLU A 413 -13.460 12.737 22.486 1.00 16.02 O +ATOM 3291 N ASER A 414 -20.319 13.479 21.592 0.50 18.73 N +ATOM 3292 N BSER A 414 -20.323 13.474 21.590 0.50 18.76 N +ATOM 3293 CA ASER A 414 -21.728 13.681 21.906 0.50 19.46 C +ATOM 3294 CA BSER A 414 -21.731 13.674 21.910 0.50 19.45 C +ATOM 3295 C ASER A 414 -22.609 12.904 20.930 0.50 19.62 C +ATOM 3296 C BSER A 414 -22.620 12.910 20.931 0.50 19.63 C +ATOM 3297 O ASER A 414 -23.368 12.018 21.334 0.50 20.32 O +ATOM 3298 O BSER A 414 -23.396 12.039 21.333 0.50 20.35 O +ATOM 3299 CB ASER A 414 -22.071 15.168 21.849 0.50 19.64 C +ATOM 3300 CB BSER A 414 -22.067 15.162 21.877 0.50 19.62 C +ATOM 3301 OG ASER A 414 -23.443 15.376 22.126 0.50 19.97 O +ATOM 3302 OG BSER A 414 -21.446 15.838 22.955 0.50 19.90 O +ATOM 3303 N SER A 415 -22.484 13.225 19.644 1.00 19.37 N +ATOM 3304 CA SER A 415 -23.363 12.671 18.604 1.00 19.18 C +ATOM 3305 C SER A 415 -23.225 11.163 18.347 1.00 18.54 C +ATOM 3306 O SER A 415 -24.153 10.542 17.825 1.00 19.14 O +ATOM 3307 CB SER A 415 -23.173 13.432 17.284 1.00 19.33 C +ATOM 3308 OG SER A 415 -21.931 13.125 16.672 1.00 19.57 O +ATOM 3309 N ALA A 416 -22.078 10.584 18.699 1.00 17.32 N +ATOM 3310 CA ALA A 416 -21.830 9.153 18.496 1.00 16.80 C +ATOM 3311 C ALA A 416 -21.422 8.463 19.796 1.00 16.28 C +ATOM 3312 O ALA A 416 -20.651 7.498 19.785 1.00 15.84 O +ATOM 3313 CB ALA A 416 -20.761 8.953 17.432 1.00 16.92 C +ATOM 3314 N ALA A 417 -21.968 8.939 20.913 1.00 15.80 N +ATOM 3315 CA ALA A 417 -21.624 8.406 22.229 1.00 15.67 C +ATOM 3316 C ALA A 417 -21.908 6.910 22.371 1.00 15.50 C +ATOM 3317 O ALA A 417 -21.243 6.238 23.148 1.00 16.01 O +ATOM 3318 CB ALA A 417 -22.349 9.181 23.322 1.00 15.77 C +ATOM 3319 N SER A 418 -22.885 6.392 21.625 1.00 14.84 N +ATOM 3320 CA SER A 418 -23.230 4.965 21.686 1.00 14.51 C +ATOM 3321 C SER A 418 -22.365 4.080 20.785 1.00 13.17 C +ATOM 3322 O SER A 418 -22.584 2.873 20.716 1.00 13.08 O +ATOM 3323 CB SER A 418 -24.697 4.757 21.311 1.00 15.19 C +ATOM 3324 OG SER A 418 -25.539 5.538 22.133 1.00 16.54 O +ATOM 3325 N ALA A 419 -21.388 4.663 20.098 1.00 12.11 N +ATOM 3326 CA ALA A 419 -20.546 3.888 19.195 1.00 11.38 C +ATOM 3327 C ALA A 419 -19.761 2.812 19.948 1.00 10.70 C +ATOM 3328 O ALA A 419 -19.461 2.961 21.136 1.00 10.50 O +ATOM 3329 CB ALA A 419 -19.605 4.803 18.438 1.00 11.38 C +ATOM 3330 N TYR A 420 -19.465 1.723 19.247 1.00 10.01 N +ATOM 3331 CA TYR A 420 -18.771 0.573 19.814 1.00 9.79 C +ATOM 3332 C TYR A 420 -18.168 -0.249 18.677 1.00 9.09 C +ATOM 3333 O TYR A 420 -18.536 -0.075 17.516 1.00 8.68 O +ATOM 3334 CB TYR A 420 -19.754 -0.302 20.598 1.00 10.25 C +ATOM 3335 CG TYR A 420 -20.702 -1.033 19.680 1.00 10.85 C +ATOM 3336 CD1 TYR A 420 -21.811 -0.391 19.145 1.00 11.21 C +ATOM 3337 CD2 TYR A 420 -20.455 -2.350 19.296 1.00 11.22 C +ATOM 3338 CE1 TYR A 420 -22.664 -1.048 18.272 1.00 11.57 C +ATOM 3339 CE2 TYR A 420 -21.299 -3.013 18.420 1.00 11.69 C +ATOM 3340 CZ TYR A 420 -22.404 -2.358 17.918 1.00 11.87 C +ATOM 3341 OH TYR A 420 -23.239 -3.016 17.047 1.00 12.64 O +ATOM 3342 N VAL A 421 -17.255 -1.153 19.018 1.00 8.55 N +ATOM 3343 CA VAL A 421 -16.719 -2.124 18.063 1.00 8.36 C +ATOM 3344 C VAL A 421 -16.675 -3.476 18.771 1.00 8.28 C +ATOM 3345 O VAL A 421 -16.518 -3.533 19.990 1.00 8.28 O +ATOM 3346 CB VAL A 421 -15.312 -1.719 17.548 1.00 8.26 C +ATOM 3347 CG1 VAL A 421 -14.297 -1.672 18.688 1.00 8.17 C +ATOM 3348 CG2 VAL A 421 -14.833 -2.649 16.436 1.00 8.26 C +ATOM 3349 N ILE A 422 -16.854 -4.556 18.018 1.00 8.31 N +ATOM 3350 CA ILE A 422 -16.680 -5.905 18.562 1.00 8.41 C +ATOM 3351 C ILE A 422 -15.719 -6.673 17.676 1.00 8.32 C +ATOM 3352 O ILE A 422 -15.955 -6.805 16.474 1.00 8.39 O +ATOM 3353 CB ILE A 422 -18.007 -6.688 18.662 1.00 8.67 C +ATOM 3354 CG1 ILE A 422 -19.013 -5.918 19.523 1.00 8.85 C +ATOM 3355 CG2 ILE A 422 -17.753 -8.090 19.218 1.00 8.77 C +ATOM 3356 CD1 ILE A 422 -20.392 -6.549 19.582 1.00 8.97 C +ATOM 3357 N TYR A 423 -14.642 -7.164 18.281 1.00 8.18 N +ATOM 3358 CA TYR A 423 -13.696 -8.062 17.625 1.00 8.26 C +ATOM 3359 C TYR A 423 -13.981 -9.457 18.145 1.00 8.40 C +ATOM 3360 O TYR A 423 -14.169 -9.645 19.353 1.00 8.30 O +ATOM 3361 CB TYR A 423 -12.254 -7.695 17.963 1.00 8.23 C +ATOM 3362 CG TYR A 423 -11.894 -6.253 17.719 1.00 8.20 C +ATOM 3363 CD1 TYR A 423 -11.745 -5.769 16.426 1.00 8.34 C +ATOM 3364 CD2 TYR A 423 -11.695 -5.379 18.780 1.00 8.27 C +ATOM 3365 CE1 TYR A 423 -11.417 -4.446 16.194 1.00 8.20 C +ATOM 3366 CE2 TYR A 423 -11.367 -4.055 18.557 1.00 8.22 C +ATOM 3367 CZ TYR A 423 -11.226 -3.599 17.262 1.00 8.25 C +ATOM 3368 OH TYR A 423 -10.898 -2.285 17.036 1.00 8.45 O +ATOM 3369 N SER A 424 -14.016 -10.441 17.258 1.00 8.50 N +ATOM 3370 CA SER A 424 -14.272 -11.802 17.711 1.00 8.89 C +ATOM 3371 C SER A 424 -13.587 -12.852 16.860 1.00 9.15 C +ATOM 3372 O SER A 424 -13.108 -12.578 15.755 1.00 9.08 O +ATOM 3373 CB SER A 424 -15.781 -12.066 17.773 1.00 8.92 C +ATOM 3374 OG SER A 424 -16.388 -11.920 16.504 1.00 9.12 O +ATOM 3375 N ASN A 425 -13.511 -14.055 17.416 1.00 9.58 N +ATOM 3376 CA ASN A 425 -13.056 -15.226 16.681 1.00 10.08 C +ATOM 3377 C ASN A 425 -11.695 -15.030 16.023 1.00 9.64 C +ATOM 3378 O ASN A 425 -11.519 -15.262 14.823 1.00 9.40 O +ATOM 3379 CB ASN A 425 -14.116 -15.639 15.654 1.00 10.88 C +ATOM 3380 CG ASN A 425 -15.445 -15.985 16.302 1.00 11.99 C +ATOM 3381 OD1 ASN A 425 -15.483 -16.642 17.345 1.00 13.28 O +ATOM 3382 ND2 ASN A 425 -16.543 -15.543 15.691 1.00 12.81 N +ATOM 3383 N ILE A 426 -10.734 -14.594 16.830 1.00 9.52 N +ATOM 3384 CA ILE A 426 -9.365 -14.429 16.375 1.00 9.57 C +ATOM 3385 C ILE A 426 -8.766 -15.797 16.087 1.00 9.61 C +ATOM 3386 O ILE A 426 -8.862 -16.713 16.913 1.00 9.45 O +ATOM 3387 CB ILE A 426 -8.514 -13.694 17.429 1.00 9.50 C +ATOM 3388 CG1 ILE A 426 -8.988 -12.244 17.553 1.00 9.54 C +ATOM 3389 CG2 ILE A 426 -7.035 -13.733 17.066 1.00 9.54 C +ATOM 3390 CD1 ILE A 426 -8.561 -11.559 18.828 1.00 9.64 C +ATOM 3391 N LYS A 427 -8.167 -15.936 14.908 1.00 10.04 N +ATOM 3392 CA LYS A 427 -7.531 -17.188 14.499 1.00 10.49 C +ATOM 3393 C LYS A 427 -6.201 -16.889 13.838 1.00 10.30 C +ATOM 3394 O LYS A 427 -6.095 -15.932 13.067 1.00 10.25 O +ATOM 3395 CB LYS A 427 -8.416 -17.952 13.511 1.00 11.28 C +ATOM 3396 CG LYS A 427 -9.806 -18.275 14.034 1.00 11.96 C +ATOM 3397 CD LYS A 427 -10.707 -18.848 12.955 1.00 12.94 C +ATOM 3398 CE LYS A 427 -10.311 -20.257 12.566 1.00 13.71 C +ATOM 3399 NZ LYS A 427 -11.315 -20.874 11.654 1.00 14.53 N +ATOM 3400 N AVAL A 428 -5.200 -17.714 14.137 0.50 10.14 N +ATOM 3401 N BVAL A 428 -5.185 -17.688 14.151 0.50 10.15 N +ATOM 3402 CA AVAL A 428 -3.871 -17.584 13.554 0.50 10.18 C +ATOM 3403 CA BVAL A 428 -3.885 -17.566 13.500 0.50 10.20 C +ATOM 3404 C AVAL A 428 -3.390 -18.951 13.080 0.50 10.35 C +ATOM 3405 C BVAL A 428 -3.390 -18.939 13.076 0.50 10.36 C +ATOM 3406 O AVAL A 428 -3.659 -19.964 13.726 0.50 10.49 O +ATOM 3407 O BVAL A 428 -3.643 -19.938 13.751 0.50 10.51 O +ATOM 3408 CB AVAL A 428 -2.866 -17.018 14.572 0.50 10.19 C +ATOM 3409 CB BVAL A 428 -2.831 -16.907 14.409 0.50 10.22 C +ATOM 3410 CG1AVAL A 428 -1.512 -16.799 13.912 0.50 10.13 C +ATOM 3411 CG1BVAL A 428 -3.325 -15.559 14.911 0.50 10.23 C +ATOM 3412 CG2AVAL A 428 -3.392 -15.721 15.169 0.50 10.21 C +ATOM 3413 CG2BVAL A 428 -2.478 -17.822 15.566 0.50 10.17 C +ATOM 3414 N GLY A 429 -2.695 -18.983 11.948 1.00 10.31 N +ATOM 3415 CA GLY A 429 -2.180 -20.240 11.414 1.00 10.56 C +ATOM 3416 C GLY A 429 -1.549 -20.083 10.049 1.00 10.72 C +ATOM 3417 O GLY A 429 -1.412 -18.967 9.546 1.00 10.29 O +ATOM 3418 N PRO A 430 -1.154 -21.204 9.431 1.00 10.96 N +ATOM 3419 CA PRO A 430 -0.601 -21.158 8.079 1.00 11.27 C +ATOM 3420 C PRO A 430 -1.561 -20.548 7.061 1.00 11.58 C +ATOM 3421 O PRO A 430 -2.757 -20.406 7.333 1.00 11.27 O +ATOM 3422 CB PRO A 430 -0.341 -22.634 7.747 1.00 11.19 C +ATOM 3423 CG PRO A 430 -0.262 -23.327 9.060 1.00 11.24 C +ATOM 3424 CD PRO A 430 -1.161 -22.570 9.988 1.00 11.09 C +ATOM 3425 N ILE A 431 -1.034 -20.215 5.888 1.00 12.52 N +ATOM 3426 CA ILE A 431 -1.834 -19.618 4.830 1.00 13.59 C +ATOM 3427 C ILE A 431 -3.010 -20.537 4.485 1.00 14.40 C +ATOM 3428 O ILE A 431 -2.828 -21.740 4.288 1.00 14.60 O +ATOM 3429 CB ILE A 431 -0.995 -19.334 3.562 1.00 13.90 C +ATOM 3430 CG1 ILE A 431 0.193 -18.410 3.874 1.00 14.21 C +ATOM 3431 CG2 ILE A 431 -1.866 -18.740 2.463 1.00 14.11 C +ATOM 3432 CD1 ILE A 431 -0.143 -17.208 4.726 1.00 13.97 C +ATOM 3433 N ASN A 432 -4.197 -19.941 4.417 1.00 15.43 N +ATOM 3434 CA ASN A 432 -5.471 -20.620 4.146 1.00 16.21 C +ATOM 3435 C ASN A 432 -5.963 -21.623 5.201 1.00 15.68 C +ATOM 3436 O ASN A 432 -6.834 -22.445 4.916 1.00 16.85 O +ATOM 3437 CB ASN A 432 -5.455 -21.240 2.736 1.00 17.80 C +ATOM 3438 CG ASN A 432 -5.337 -20.187 1.646 1.00 19.67 C +ATOM 3439 OD1 ASN A 432 -5.509 -18.992 1.901 1.00 19.41 O +ATOM 3440 ND2 ASN A 432 -5.046 -20.622 0.427 1.00 22.87 N +ATOM 3441 N SER A 433 -5.453 -21.514 6.424 1.00 14.65 N +ATOM 3442 CA SER A 433 -5.849 -22.400 7.522 1.00 13.97 C +ATOM 3443 C SER A 433 -7.028 -21.877 8.343 1.00 13.73 C +ATOM 3444 O SER A 433 -7.664 -22.640 9.062 1.00 13.40 O +ATOM 3445 CB SER A 433 -4.677 -22.607 8.477 1.00 13.69 C +ATOM 3446 OG SER A 433 -4.329 -21.402 9.140 1.00 13.49 O +ATOM 3447 N THR A 434 -7.291 -20.576 8.263 1.00 13.39 N +ATOM 3448 CA THR A 434 -8.189 -19.921 9.208 1.00 13.33 C +ATOM 3449 C THR A 434 -9.555 -19.589 8.629 1.00 13.84 C +ATOM 3450 O THR A 434 -10.432 -19.122 9.356 1.00 14.13 O +ATOM 3451 CB THR A 434 -7.576 -18.605 9.707 1.00 13.10 C +ATOM 3452 OG1 THR A 434 -7.471 -17.689 8.610 1.00 12.67 O +ATOM 3453 CG2 THR A 434 -6.200 -18.848 10.312 1.00 13.18 C +ATOM 3454 N PHE A 435 -9.736 -19.815 7.333 1.00 14.50 N +ATOM 3455 CA PHE A 435 -10.978 -19.444 6.676 1.00 15.42 C +ATOM 3456 C PHE A 435 -11.284 -20.339 5.489 1.00 16.57 C +ATOM 3457 O PHE A 435 -10.420 -21.048 4.973 1.00 16.27 O +ATOM 3458 CB PHE A 435 -10.918 -17.982 6.217 1.00 15.30 C +ATOM 3459 CG PHE A 435 -10.037 -17.756 5.017 1.00 14.79 C +ATOM 3460 CD1 PHE A 435 -8.657 -17.792 5.139 1.00 14.65 C +ATOM 3461 CD2 PHE A 435 -10.587 -17.504 3.766 1.00 14.90 C +ATOM 3462 CE1 PHE A 435 -7.841 -17.588 4.042 1.00 14.50 C +ATOM 3463 CE2 PHE A 435 -9.774 -17.293 2.663 1.00 14.84 C +ATOM 3464 CZ PHE A 435 -8.397 -17.335 2.803 1.00 14.68 C +ATOM 3465 N SER A 436 -12.541 -20.287 5.074 1.00 18.60 N +ATOM 3466 CA SER A 436 -12.988 -20.931 3.854 1.00 20.03 C +ATOM 3467 C SER A 436 -14.364 -20.389 3.515 1.00 20.98 C +ATOM 3468 O SER A 436 -14.953 -19.632 4.294 1.00 21.25 O +ATOM 3469 CB SER A 436 -13.042 -22.453 4.015 1.00 20.41 C +ATOM 3470 OG SER A 436 -13.953 -22.822 5.031 1.00 20.88 O +ATOM 3471 N GLY A 437 -14.862 -20.771 2.346 1.00 22.28 N +ATOM 3472 CA GLY A 437 -16.181 -20.349 1.888 1.00 23.45 C +ATOM 3473 C GLY A 437 -16.290 -20.495 0.386 1.00 24.45 C +ATOM 3474 O GLY A 437 -15.400 -21.054 -0.258 1.00 25.07 O +ATOM 3475 N THR A 438 -17.382 -19.983 -0.171 1.00 25.86 N +ATOM 3476 CA THR A 438 -17.604 -20.006 -1.612 1.00 27.14 C +ATOM 3477 C THR A 438 -16.784 -18.899 -2.275 1.00 27.15 C +ATOM 3478 O THR A 438 -16.779 -17.762 -1.813 1.00 25.92 O +ATOM 3479 CB THR A 438 -19.099 -19.812 -1.940 1.00 28.17 C +ATOM 3480 OG1 THR A 438 -19.878 -20.764 -1.202 1.00 29.08 O +ATOM 3481 CG2 THR A 438 -19.362 -19.984 -3.439 1.00 28.73 C +TER 3482 THR A 438 +HETATM 3483 C1 NAG B 1 13.052 13.559 27.887 0.50 16.64 C +HETATM 3484 C2 NAG B 1 14.555 13.364 27.986 0.50 17.70 C +HETATM 3485 C3 NAG B 1 15.191 14.294 29.017 0.50 17.97 C +HETATM 3486 C4 NAG B 1 14.634 15.712 28.956 0.50 18.38 C +HETATM 3487 C5 NAG B 1 13.122 15.684 28.852 0.50 17.87 C +HETATM 3488 C6 NAG B 1 12.577 17.084 28.644 0.50 17.99 C +HETATM 3489 C7 NAG B 1 15.415 11.169 27.425 0.50 18.17 C +HETATM 3490 C8 NAG B 1 15.717 9.777 27.899 0.50 18.22 C +HETATM 3491 N2 NAG B 1 14.880 11.992 28.323 0.50 17.85 N +HETATM 3492 O3 NAG B 1 16.574 14.342 28.768 0.50 18.02 O +HETATM 3493 O4 NAG B 1 14.981 16.434 30.117 0.50 19.18 O +HETATM 3494 O5 NAG B 1 12.792 14.927 27.724 0.50 17.44 O +HETATM 3495 O6 NAG B 1 12.870 17.478 27.323 0.50 18.01 O +HETATM 3496 O7 NAG B 1 15.653 11.504 26.263 0.50 18.40 O +HETATM 3497 C1 NAG B 2 15.950 17.446 29.788 0.50 20.23 C +HETATM 3498 C2 NAG B 2 15.613 18.731 30.539 0.50 20.37 C +HETATM 3499 C3 NAG B 2 16.681 19.799 30.344 0.50 20.77 C +HETATM 3500 C4 NAG B 2 18.063 19.227 30.617 0.50 20.97 C +HETATM 3501 C5 NAG B 2 18.255 17.956 29.800 0.50 21.07 C +HETATM 3502 C6 NAG B 2 19.617 17.329 30.069 0.50 21.38 C +HETATM 3503 C7 NAG B 2 13.308 19.363 30.943 0.50 20.32 C +HETATM 3504 C8 NAG B 2 12.048 19.953 30.384 0.50 20.36 C +HETATM 3505 N2 NAG B 2 14.341 19.278 30.112 0.50 20.45 N +HETATM 3506 O3 NAG B 2 16.418 20.873 31.218 0.50 20.96 O +HETATM 3507 O4 NAG B 2 19.047 20.181 30.277 0.50 21.11 O +HETATM 3508 O5 NAG B 2 17.248 17.021 30.128 0.50 20.72 O +HETATM 3509 O6 NAG B 2 19.511 15.924 30.005 0.50 21.86 O +HETATM 3510 O7 NAG B 2 13.355 18.980 32.111 0.50 20.27 O +HETATM 3511 C2 BGC C 1 -0.988 11.799 4.885 1.00 22.09 C +HETATM 3512 C3 BGC C 1 -0.624 11.000 6.131 1.00 21.69 C +HETATM 3513 C4 BGC C 1 -1.351 9.658 6.164 1.00 21.49 C +HETATM 3514 C5 BGC C 1 -1.320 8.938 4.816 1.00 21.37 C +HETATM 3515 C6 BGC C 1 -2.179 7.676 4.810 1.00 21.00 C +HETATM 3516 C1 BGC C 1 -0.865 10.926 3.642 1.00 22.20 C +HETATM 3517 O1 BGC C 1 -1.201 11.661 2.466 1.00 22.63 O +HETATM 3518 O2 BGC C 1 -0.112 12.923 4.781 1.00 22.73 O +HETATM 3519 O3 BGC C 1 -0.945 11.758 7.307 1.00 21.58 O +HETATM 3520 O4 BGC C 1 -0.702 8.820 7.117 1.00 20.90 O +HETATM 3521 O5 BGC C 1 -1.757 9.822 3.784 1.00 22.02 O +HETATM 3522 O6 BGC C 1 -3.516 7.974 5.227 1.00 20.59 O +HETATM 3523 C2 BGC C 2 -1.018 7.252 8.892 1.00 20.34 C +HETATM 3524 C3 BGC C 2 -1.771 7.003 10.191 1.00 20.51 C +HETATM 3525 C4 BGC C 2 -1.789 8.250 11.068 1.00 20.75 C +HETATM 3526 C5 BGC C 2 -2.258 9.474 10.284 1.00 20.94 C +HETATM 3527 C6 BGC C 2 -2.250 10.763 11.105 1.00 21.49 C +HETATM 3528 C1 BGC C 2 -1.509 8.539 8.247 1.00 20.34 C +HETATM 3529 O2 BGC C 2 -1.200 6.149 7.993 1.00 19.11 O +HETATM 3530 O3 BGC C 2 -1.133 5.943 10.905 1.00 20.54 O +HETATM 3531 O4 BGC C 2 -2.653 8.022 12.185 1.00 21.10 O +HETATM 3532 O5 BGC C 2 -1.410 9.642 9.151 1.00 20.74 O +HETATM 3533 O6 BGC C 2 -0.931 11.038 11.590 1.00 21.82 O +HETATM 3534 C1 NAG A 704 0.532 16.662 45.456 1.00 17.73 C +HETATM 3535 C2 NAG A 704 -0.756 17.162 46.089 1.00 19.12 C +HETATM 3536 C3 NAG A 704 -0.578 17.533 47.556 1.00 19.46 C +HETATM 3537 C4 NAG A 704 0.205 16.460 48.307 1.00 19.53 C +HETATM 3538 C5 NAG A 704 1.451 16.046 47.530 1.00 19.16 C +HETATM 3539 C6 NAG A 704 2.203 14.908 48.215 1.00 19.48 C +HETATM 3540 C7 NAG A 704 -2.427 18.356 44.771 1.00 21.41 C +HETATM 3541 C8 NAG A 704 -2.762 19.604 44.010 1.00 21.88 C +HETATM 3542 N2 NAG A 704 -1.220 18.305 45.326 1.00 20.06 N +HETATM 3543 O3 NAG A 704 -1.857 17.681 48.131 1.00 19.67 O +HETATM 3544 O4 NAG A 704 0.605 16.977 49.554 1.00 19.99 O +HETATM 3545 O5 NAG A 704 1.078 15.624 46.235 1.00 18.06 O +HETATM 3546 O6 NAG A 704 1.329 13.816 48.402 1.00 20.39 O +HETATM 3547 O7 NAG A 704 -3.255 17.454 44.867 1.00 22.86 O +HETATM 3548 C1 NAG A 705 -4.914 -19.708 -0.683 1.00 26.98 C +HETATM 3549 C2 NAG A 705 -4.036 -20.286 -1.787 1.00 29.31 C +HETATM 3550 C3 NAG A 705 -3.919 -19.309 -2.952 1.00 29.94 C +HETATM 3551 C4 NAG A 705 -5.288 -18.783 -3.374 1.00 30.11 C +HETATM 3552 C5 NAG A 705 -6.092 -18.304 -2.166 1.00 29.61 C +HETATM 3553 C6 NAG A 705 -7.501 -17.871 -2.558 1.00 29.90 C +HETATM 3554 C7 NAG A 705 -2.399 -21.801 -0.784 1.00 30.94 C +HETATM 3555 C8 NAG A 705 -1.007 -21.976 -0.250 1.00 31.45 C +HETATM 3556 N2 NAG A 705 -2.720 -20.591 -1.250 1.00 30.06 N +HETATM 3557 O3 NAG A 705 -3.301 -19.949 -4.048 1.00 30.68 O +HETATM 3558 O4 NAG A 705 -5.107 -17.712 -4.274 1.00 30.88 O +HETATM 3559 O5 NAG A 705 -6.175 -19.340 -1.206 1.00 28.02 O +HETATM 3560 O6 NAG A 705 -8.184 -18.945 -3.167 1.00 30.57 O +HETATM 3561 O7 NAG A 705 -3.186 -22.747 -0.775 1.00 31.70 O +HETATM 3562 C1 MAN A 706 -6.554 22.953 20.422 1.00 39.48 C +HETATM 3563 C2 MAN A 706 -7.940 22.646 19.858 1.00 41.34 C +HETATM 3564 C3 MAN A 706 -7.852 21.874 18.545 1.00 41.90 C +HETATM 3565 C4 MAN A 706 -6.826 22.483 17.590 1.00 41.82 C +HETATM 3566 C5 MAN A 706 -5.522 22.846 18.297 1.00 41.85 C +HETATM 3567 C6 MAN A 706 -4.600 23.629 17.365 1.00 42.37 C +HETATM 3568 O2 MAN A 706 -8.654 23.851 19.670 1.00 43.49 O +HETATM 3569 O3 MAN A 706 -9.125 21.860 17.935 1.00 42.13 O +HETATM 3570 O4 MAN A 706 -6.546 21.567 16.552 1.00 42.03 O +HETATM 3571 O5 MAN A 706 -5.795 23.630 19.439 1.00 40.66 O +HETATM 3572 O6 MAN A 706 -3.414 23.983 18.042 1.00 42.95 O +HETATM 3573 C1 GOL A 901 -9.641 7.653 -5.382 1.00 19.62 C +HETATM 3574 O1 GOL A 901 -10.910 7.589 -4.706 1.00 19.93 O +HETATM 3575 C2 GOL A 901 -8.730 8.716 -4.773 1.00 19.52 C +HETATM 3576 O2 GOL A 901 -7.359 8.295 -4.842 1.00 19.16 O +HETATM 3577 C3 GOL A 901 -8.874 10.040 -5.520 1.00 19.49 C +HETATM 3578 O3 GOL A 901 -8.435 11.135 -4.700 1.00 18.80 O +HETATM 3579 C1 GOL A 902 -5.307 3.809 19.932 1.00 32.29 C +HETATM 3580 O1 GOL A 902 -4.970 2.737 19.047 1.00 31.73 O +HETATM 3581 C2 GOL A 902 -4.502 5.046 19.557 1.00 32.75 C +HETATM 3582 O2 GOL A 902 -3.101 4.744 19.598 1.00 32.94 O +HETATM 3583 C3 GOL A 902 -4.825 6.174 20.528 1.00 33.32 C +HETATM 3584 O3 GOL A 902 -3.933 7.269 20.303 1.00 34.37 O +HETATM 3585 C1 GOL A 903 1.436 -5.418 -6.869 1.00 30.82 C +HETATM 3586 O1 GOL A 903 2.747 -5.339 -7.441 1.00 31.23 O +HETATM 3587 C2 GOL A 903 0.738 -6.726 -7.248 1.00 30.53 C +HETATM 3588 O2 GOL A 903 1.671 -7.623 -7.863 1.00 31.41 O +HETATM 3589 C3 GOL A 903 0.128 -7.393 -6.017 1.00 30.33 C +HETATM 3590 O3 GOL A 903 -1.235 -7.783 -6.251 1.00 29.04 O +HETATM 3591 C1 PEG A 911 -21.449 7.124 9.005 1.00 27.68 C +HETATM 3592 O1 PEG A 911 -21.169 8.393 9.598 1.00 26.47 O +HETATM 3593 C2 PEG A 911 -22.776 6.574 9.501 1.00 28.68 C +HETATM 3594 O2 PEG A 911 -22.725 5.148 9.406 1.00 29.98 O +HETATM 3595 C3 PEG A 911 -23.984 4.538 9.106 1.00 30.43 C +HETATM 3596 C4 PEG A 911 -24.039 4.136 7.634 1.00 30.71 C +HETATM 3597 O4 PEG A 911 -23.847 5.282 6.797 1.00 31.40 O +HETATM 3598 C1 PEG A 912 -5.831 8.763 26.464 1.00 34.26 C +HETATM 3599 O1 PEG A 912 -4.437 8.474 26.270 1.00 33.91 O +HETATM 3600 C2 PEG A 912 -6.104 9.131 27.921 1.00 34.39 C +HETATM 3601 O2 PEG A 912 -7.323 8.528 28.362 1.00 34.51 O +HETATM 3602 C3 PEG A 912 -8.471 9.364 28.187 1.00 33.92 C +HETATM 3603 C4 PEG A 912 -9.738 8.566 28.483 1.00 33.68 C +HETATM 3604 O4 PEG A 912 -10.890 9.421 28.484 1.00 33.21 O +HETATM 3605 MG MG A1439 11.994 12.179 30.064 0.50 8.16 MG +HETATM 3606 MG MG A1440 -24.564 1.214 8.861 0.50 9.59 MG +HETATM 3607 O HOH A2001 7.506 2.471 31.538 1.00 10.72 O +HETATM 3608 O HOH A2002 2.181 -5.460 44.755 1.00 27.87 O +HETATM 3609 O HOH A2003 5.647 -4.267 43.892 1.00 33.13 O +HETATM 3610 O BHOH A2004 10.488 0.430 42.142 0.50 17.26 O +HETATM 3611 O HOH A2005 9.077 2.784 44.139 1.00 12.96 O +HETATM 3612 O AHOH A2006 10.978 1.973 42.048 0.50 10.32 O +HETATM 3613 O HOH A2007 -3.765 -5.614 43.614 1.00 29.18 O +HETATM 3614 O HOH A2008 1.774 1.153 45.264 1.00 14.38 O +HETATM 3615 O HOH A2009 3.044 -2.602 44.970 1.00 20.63 O +HETATM 3616 O HOH A2010 -13.068 -5.101 38.837 1.00 40.11 O +HETATM 3617 O HOH A2011 -3.801 -3.434 41.570 1.00 12.54 O +HETATM 3618 O HOH A2012 -0.902 1.518 46.159 1.00 12.43 O +HETATM 3619 O HOH A2013 -3.943 -3.506 49.924 1.00 41.83 O +HETATM 3620 O HOH A2014 0.736 -1.009 48.611 1.00 34.80 O +HETATM 3621 O HOH A2015 -11.921 0.078 43.139 1.00 12.10 O +HETATM 3622 O HOH A2016 -8.344 1.871 40.675 1.00 20.88 O +HETATM 3623 O HOH A2017 -9.701 -5.299 37.600 1.00 13.02 O +HETATM 3624 O HOH A2018 -10.895 -7.017 39.630 1.00 38.65 O +HETATM 3625 O HOH A2019 -11.313 -27.555 5.325 1.00 36.19 O +HETATM 3626 O HOH A2020 -4.673 -7.606 41.580 1.00 21.73 O +HETATM 3627 O HOH A2021 -3.312 -9.187 37.457 1.00 18.80 O +HETATM 3628 O HOH A2022 -0.861 -20.064 25.904 1.00 36.42 O +HETATM 3629 O HOH A2023 -12.152 -7.911 34.849 1.00 25.02 O +HETATM 3630 O HOH A2024 -7.720 -11.196 39.927 1.00 35.28 O +HETATM 3631 O HOH A2025 -6.253 -11.549 35.827 1.00 18.72 O +HETATM 3632 O HOH A2026 -8.489 -13.319 34.721 1.00 33.36 O +HETATM 3633 O HOH A2027 -9.568 -17.081 28.095 1.00 29.42 O +HETATM 3634 O HOH A2028 -12.657 -16.453 27.224 1.00 19.90 O +HETATM 3635 O HOH A2029 -11.136 -17.383 18.493 1.00 16.58 O +HETATM 3636 O HOH A2030 -11.082 -14.322 19.649 1.00 11.63 O +HETATM 3637 O HOH A2031 -14.188 -19.321 25.663 1.00 29.73 O +HETATM 3638 O HOH A2032 -2.744 -15.704 24.736 1.00 19.73 O +HETATM 3639 O HOH A2033 -3.938 -26.310 16.168 1.00 25.69 O +HETATM 3640 O HOH A2034 8.738 17.351 49.580 1.00 32.09 O +HETATM 3641 O HOH A2035 -0.063 -23.433 13.769 1.00 28.52 O +HETATM 3642 O HOH A2036 -5.470 -30.662 10.505 1.00 37.09 O +HETATM 3643 O HOH A2037 -3.031 -29.665 9.377 1.00 32.27 O +HETATM 3644 O HOH A2038 -0.399 -29.073 9.893 1.00 28.35 O +HETATM 3645 O HOH A2039 -3.343 -24.483 4.388 1.00 29.66 O +HETATM 3646 O HOH A2040 -10.758 -29.993 7.010 1.00 27.81 O +HETATM 3647 O HOH A2041 -9.702 -29.591 9.575 1.00 30.62 O +HETATM 3648 O HOH A2042 -10.278 -22.850 10.069 1.00 25.00 O +HETATM 3649 O HOH A2043 -2.255 -27.333 18.655 1.00 28.08 O +HETATM 3650 O HOH A2044 -9.333 -26.631 21.444 1.00 24.74 O +HETATM 3651 O HOH A2045 -20.016 -9.442 16.766 1.00 16.15 O +HETATM 3652 O HOH A2046 -4.652 -21.878 26.907 1.00 22.58 O +HETATM 3653 O HOH A2047 -3.907 -16.713 30.240 1.00 31.46 O +HETATM 3654 O HOH A2048 -2.727 -17.946 26.889 1.00 33.49 O +HETATM 3655 O HOH A2049 7.912 -10.147 34.815 1.00 26.30 O +HETATM 3656 O HOH A2050 9.347 -12.063 28.792 1.00 25.95 O +HETATM 3657 O HOH A2051 1.670 1.579 27.776 1.00 6.74 O +HETATM 3658 O HOH A2052 -2.347 6.636 33.813 1.00 16.44 O +HETATM 3659 O HOH A2053 1.852 5.430 30.494 1.00 17.74 O +HETATM 3660 O HOH A2054 -2.044 7.001 24.622 1.00 29.32 O +HETATM 3661 O HOH A2055 -2.351 11.479 27.595 1.00 38.45 O +HETATM 3662 O HOH A2056 12.623 -19.858 4.377 1.00 42.62 O +HETATM 3663 O HOH A2057 -3.670 9.071 34.929 1.00 29.85 O +HETATM 3664 O HOH A2058 -6.879 2.401 36.993 1.00 16.53 O +HETATM 3665 O HOH A2059 -4.712 9.371 37.562 1.00 17.91 O +HETATM 3666 O HOH A2060 -1.635 3.626 47.957 1.00 25.55 O +HETATM 3667 O HOH A2061 4.547 8.813 46.540 1.00 18.07 O +HETATM 3668 O HOH A2062 11.641 -5.152 23.317 1.00 31.27 O +HETATM 3669 O HOH A2063 -0.603 2.622 50.515 1.00 39.28 O +HETATM 3670 O HOH A2064 5.094 5.534 49.774 1.00 17.75 O +HETATM 3671 O HOH A2065 2.858 0.890 47.856 1.00 26.05 O +HETATM 3672 O HOH A2066 12.302 -9.572 35.366 1.00 30.75 O +HETATM 3673 O HOH A2067 0.912 3.583 52.826 1.00 24.74 O +HETATM 3674 O HOH A2068 -2.264 3.751 52.667 1.00 49.23 O +HETATM 3675 O HOH A2069 4.823 10.220 49.249 1.00 36.54 O +HETATM 3676 O HOH A2070 10.036 -6.208 38.688 1.00 29.28 O +HETATM 3677 O HOH A2071 -1.226 9.660 49.441 1.00 20.91 O +HETATM 3678 O HOH A2072 -5.629 6.557 50.875 1.00 31.68 O +HETATM 3679 O HOH A2073 -4.277 9.378 50.796 1.00 34.67 O +HETATM 3680 O HOH A2074 -8.554 9.671 50.521 1.00 22.47 O +HETATM 3681 O HOH A2075 -5.068 14.209 44.568 1.00 21.62 O +HETATM 3682 O HOH A2076 -2.309 15.564 43.290 1.00 24.50 O +HETATM 3683 O HOH A2077 0.615 10.009 18.238 1.00 24.49 O +HETATM 3684 O HOH A2078 -4.873 13.243 30.039 1.00 27.63 O +HETATM 3685 O HOH A2079 -3.073 17.551 38.627 1.00 32.08 O +HETATM 3686 O HOH A2080 -7.423 10.825 37.824 1.00 28.47 O +HETATM 3687 O HOH A2081 -6.758 12.391 33.294 1.00 26.41 O +HETATM 3688 O HOH A2082 -3.299 17.988 27.421 1.00 23.38 O +HETATM 3689 O HOH A2083 2.343 19.171 34.498 1.00 18.32 O +HETATM 3690 O HOH A2084 1.723 20.360 41.213 1.00 28.62 O +HETATM 3691 O HOH A2085 7.453 13.271 47.548 1.00 36.59 O +HETATM 3692 O HOH A2086 9.198 16.981 46.141 1.00 33.70 O +HETATM 3693 O HOH A2087 7.971 18.483 37.731 1.00 27.02 O +HETATM 3694 O HOH A2088 14.873 12.073 35.820 1.00 27.37 O +HETATM 3695 O HOH A2089 10.034 13.561 29.870 1.00 12.44 O +HETATM 3696 O HOH A2090 10.603 10.042 30.003 1.00 22.95 O +HETATM 3697 O HOH A2091 13.604 10.453 30.832 1.00 31.43 O +HETATM 3698 O HOH A2092 14.756 12.232 32.838 1.00 29.76 O +HETATM 3699 O HOH A2093 14.856 10.809 43.096 1.00 30.29 O +HETATM 3700 O HOH A2094 11.288 8.913 45.674 1.00 24.03 O +HETATM 3701 O HOH A2095 16.655 8.596 42.354 1.00 26.81 O +HETATM 3702 O HOH A2096 10.268 11.800 46.412 1.00 26.67 O +HETATM 3703 O HOH A2097 -13.152 -5.323 35.835 1.00 15.77 O +HETATM 3704 O HOH A2098 -11.653 1.625 37.194 1.00 18.95 O +HETATM 3705 O HOH A2099 -15.600 -5.255 34.561 1.00 17.35 O +HETATM 3706 O BHOH A2100 -14.422 -7.083 30.702 0.50 13.29 O +HETATM 3707 O AHOH A2101 -15.398 -6.398 31.849 0.50 12.42 O +HETATM 3708 O HOH A2102 -20.291 0.135 30.552 1.00 24.69 O +HETATM 3709 O HOH A2103 -16.199 6.029 33.096 1.00 21.07 O +HETATM 3710 O HOH A2104 -16.020 4.620 37.362 1.00 28.31 O +HETATM 3711 O HOH A2105 -13.677 0.913 25.459 1.00 8.87 O +HETATM 3712 O HOH A2106 -15.572 3.974 27.000 1.00 11.16 O +HETATM 3713 O HOH A2107 -9.513 3.519 37.005 1.00 22.46 O +HETATM 3714 O HOH A2108 -18.589 -3.286 26.431 1.00 13.54 O +HETATM 3715 O BHOH A2109 -19.725 -8.946 23.133 0.50 19.07 O +HETATM 3716 O AHOH A2110 -18.519 -9.302 24.590 0.50 23.25 O +HETATM 3717 O HOH A2111 -23.148 -12.655 11.040 1.00 28.69 O +HETATM 3718 O HOH A2112 -16.753 -8.783 30.775 1.00 26.98 O +HETATM 3719 O HOH A2113 -17.702 -15.393 21.640 1.00 17.16 O +HETATM 3720 O HOH A2114 -17.846 -16.942 18.942 1.00 29.13 O +HETATM 3721 O HOH A2115 -19.527 -11.500 19.222 1.00 30.07 O +HETATM 3722 O HOH A2116 -0.490 -16.748 -3.943 1.00 38.57 O +HETATM 3723 O HOH A2117 -8.382 -14.864 -5.251 1.00 30.64 O +HETATM 3724 O HOH A2118 -21.621 -2.805 26.728 1.00 32.60 O +HETATM 3725 O HOH A2119 -25.301 -2.887 20.615 1.00 36.97 O +HETATM 3726 O HOH A2120 -22.518 -6.746 22.541 1.00 28.85 O +HETATM 3727 O HOH A2121 -24.835 0.032 21.296 1.00 36.75 O +HETATM 3728 O HOH A2122 -22.466 1.184 23.204 1.00 33.02 O +HETATM 3729 O HOH A2123 -19.904 1.896 28.254 1.00 15.79 O +HETATM 3730 O HOH A2124 -20.393 3.864 23.621 1.00 17.93 O +HETATM 3731 O HOH A2125 -11.579 -6.332 -10.643 1.00 32.83 O +HETATM 3732 O HOH A2126 -22.236 5.062 30.024 1.00 31.93 O +HETATM 3733 O HOH A2127 -22.898 10.342 27.055 1.00 35.61 O +HETATM 3734 O HOH A2128 -14.935 6.778 35.748 1.00 34.15 O +HETATM 3735 O HOH A2129 -19.614 10.635 39.856 1.00 32.56 O +HETATM 3736 O HOH A2130 -12.206 7.051 36.850 1.00 39.18 O +HETATM 3737 O HOH A2131 -11.060 7.374 32.270 1.00 30.85 O +HETATM 3738 O HOH A2132 -9.062 8.853 24.589 1.00 35.96 O +HETATM 3739 O HOH A2133 -0.578 -9.832 22.175 1.00 7.17 O +HETATM 3740 O HOH A2134 -13.874 20.810 11.219 1.00 33.10 O +HETATM 3741 O HOH A2135 -1.854 -15.948 34.697 1.00 21.96 O +HETATM 3742 O HOH A2136 -6.011 -15.060 36.451 1.00 33.95 O +HETATM 3743 O HOH A2137 -2.238 -14.554 38.677 1.00 37.61 O +HETATM 3744 O HOH A2138 6.094 -8.543 33.483 1.00 13.45 O +HETATM 3745 O HOH A2139 3.740 -7.517 34.504 1.00 11.79 O +HETATM 3746 O HOH A2140 6.686 -12.576 35.689 1.00 27.12 O +HETATM 3747 O HOH A2141 2.321 -14.314 35.892 1.00 30.82 O +HETATM 3748 O HOH A2142 9.831 -12.524 31.929 1.00 30.54 O +HETATM 3749 O HOH A2143 4.964 -14.037 25.739 1.00 29.44 O +HETATM 3750 O HOH A2144 2.332 -16.960 19.054 1.00 33.23 O +HETATM 3751 O HOH A2145 4.209 -15.270 23.392 1.00 22.26 O +HETATM 3752 O HOH A2146 1.265 -19.081 20.999 1.00 32.98 O +HETATM 3753 O HOH A2147 6.536 -14.522 18.863 1.00 27.95 O +HETATM 3754 O HOH A2148 3.593 -16.575 16.437 1.00 22.42 O +HETATM 3755 O HOH A2149 6.329 -17.746 11.661 1.00 27.85 O +HETATM 3756 O HOH A2150 10.957 -16.256 11.348 1.00 25.03 O +HETATM 3757 O HOH A2151 1.787 -20.938 5.426 1.00 19.61 O +HETATM 3758 O BHOH A2152 9.836 -18.838 4.726 0.50 21.50 O +HETATM 3759 O HOH A2153 3.513 -19.016 3.181 1.00 28.48 O +HETATM 3760 O HOH A2154 0.125 -20.375 14.693 1.00 36.62 O +HETATM 3761 O HOH A2155 -6.862 -9.974 9.660 1.00 5.86 O +HETATM 3762 O HOH A2156 -17.247 -9.423 15.868 1.00 12.40 O +HETATM 3763 O HOH A2157 -12.616 -15.443 12.224 1.00 12.36 O +HETATM 3764 O HOH A2158 -16.446 -16.952 11.865 1.00 25.58 O +HETATM 3765 O HOH A2159 -18.271 -13.481 15.864 1.00 33.28 O +HETATM 3766 O HOH A2160 -19.784 -1.595 15.620 1.00 11.05 O +HETATM 3767 O HOH A2161 -24.400 -5.782 13.101 1.00 32.04 O +HETATM 3768 O HOH A2162 -19.812 -4.394 10.414 1.00 8.27 O +HETATM 3769 O HOH A2163 -24.864 0.064 10.373 1.00 20.25 O +HETATM 3770 O HOH A2164 -22.536 3.858 12.139 1.00 24.94 O +HETATM 3771 O HOH A2165 -24.624 -1.584 15.311 1.00 13.05 O +HETATM 3772 O HOH A2166 -19.777 10.925 12.839 1.00 13.90 O +HETATM 3773 O HOH A2167 -13.758 11.830 9.867 1.00 8.17 O +HETATM 3774 O HOH A2168 -11.898 11.623 15.212 1.00 8.95 O +HETATM 3775 O HOH A2169 -12.897 -1.398 13.208 1.00 8.00 O +HETATM 3776 O HOH A2170 9.855 -2.903 22.477 1.00 14.58 O +HETATM 3777 O HOH A2171 8.430 -8.266 21.504 1.00 15.27 O +HETATM 3778 O HOH A2172 7.997 -2.048 24.938 1.00 12.92 O +HETATM 3779 O HOH A2173 10.271 -9.535 27.565 1.00 26.66 O +HETATM 3780 O HOH A2174 10.011 -9.176 24.291 1.00 19.19 O +HETATM 3781 O HOH A2175 12.011 -6.285 28.991 1.00 17.97 O +HETATM 3782 O HOH A2176 10.365 -10.014 33.089 1.00 25.06 O +HETATM 3783 O HOH A2177 8.232 -0.014 29.665 1.00 14.79 O +HETATM 3784 O HOH A2178 11.633 -4.054 37.297 1.00 17.92 O +HETATM 3785 O HOH A2179 12.647 -3.793 27.927 1.00 24.67 O +HETATM 3786 O HOH A2180 14.097 -0.798 28.558 1.00 25.12 O +HETATM 3787 O HOH A2181 9.524 -1.229 27.188 1.00 25.44 O +HETATM 3788 O HOH A2182 13.169 2.157 35.285 1.00 15.40 O +HETATM 3789 O HOH A2183 12.995 5.795 36.154 1.00 18.91 O +HETATM 3790 O HOH A2184 3.725 -6.786 37.254 1.00 13.53 O +HETATM 3791 O HOH A2185 7.117 -6.431 39.029 1.00 22.24 O +HETATM 3792 O HOH A2186 1.956 -8.718 40.892 1.00 35.76 O +HETATM 3793 O HOH A2187 -1.109 -10.563 40.724 1.00 36.72 O +HETATM 3794 O HOH A2188 -1.100 -6.920 41.482 1.00 28.50 O +HETATM 3795 O HOH A2189 3.237 2.966 29.477 1.00 14.83 O +HETATM 3796 O HOH A2190 5.215 3.238 27.127 1.00 18.56 O +HETATM 3797 O CHOH A2191 -0.231 4.411 15.503 0.33 7.21 O +HETATM 3798 O BHOH A2192 -1.332 3.837 16.393 0.33 8.66 O +HETATM 3799 O HOH A2193 0.166 7.174 18.512 1.00 23.12 O +HETATM 3800 O AHOH A2194 -1.063 5.460 16.358 0.33 10.74 O +HETATM 3801 O HOH A2195 6.022 12.551 18.290 1.00 16.98 O +HETATM 3802 O HOH A2196 3.033 11.590 17.585 1.00 32.99 O +HETATM 3803 O HOH A2197 12.144 9.090 16.088 1.00 12.79 O +HETATM 3804 O HOH A2198 5.809 19.609 18.742 1.00 41.00 O +HETATM 3805 O HOH A2199 8.177 18.998 25.478 1.00 25.64 O +HETATM 3806 O HOH A2200 -0.670 7.534 21.877 1.00 32.87 O +HETATM 3807 O HOH A2201 -6.223 9.345 33.315 1.00 42.04 O +HETATM 3808 O HOH A2202 11.863 7.727 29.050 1.00 20.23 O +HETATM 3809 O HOH A2203 7.624 1.912 27.918 1.00 19.91 O +HETATM 3810 O HOH A2204 15.137 2.328 33.145 1.00 33.85 O +HETATM 3811 O HOH A2205 9.226 18.625 35.059 1.00 32.02 O +HETATM 3812 O HOH A2206 9.094 20.342 32.655 1.00 29.00 O +HETATM 3813 O HOH A2207 6.910 21.762 31.179 1.00 43.09 O +HETATM 3814 O HOH A2208 -3.424 24.086 22.904 1.00 19.85 O +HETATM 3815 O HOH A2209 -7.549 17.285 24.377 1.00 26.02 O +HETATM 3816 O HOH A2210 -4.566 19.305 15.513 1.00 32.11 O +HETATM 3817 O HOH A2211 -4.604 15.031 27.731 1.00 29.10 O +HETATM 3818 O HOH A2212 12.308 17.053 24.657 1.00 29.73 O +HETATM 3819 O HOH A2213 12.200 2.419 17.539 1.00 10.50 O +HETATM 3820 O HOH A2214 13.958 6.820 17.889 1.00 28.98 O +HETATM 3821 O HOH A2215 -4.148 0.825 8.616 1.00 11.44 O +HETATM 3822 O HOH A2216 -1.707 3.797 9.635 1.00 14.62 O +HETATM 3823 O HOH A2217 -2.971 5.377 12.719 1.00 19.71 O +HETATM 3824 O HOH A2218 -4.076 2.681 15.564 1.00 21.23 O +HETATM 3825 O HOH A2219 -18.102 3.739 2.201 1.00 9.08 O +HETATM 3826 O HOH A2220 -14.475 2.573 1.546 1.00 8.96 O +HETATM 3827 O HOH A2221 -12.022 1.654 2.477 1.00 7.35 O +HETATM 3828 O HOH A2222 -10.446 -0.694 2.336 1.00 7.50 O +HETATM 3829 O HOH A2223 -7.999 -2.000 3.729 1.00 12.57 O +HETATM 3830 O HOH A2224 -7.832 -2.908 6.312 1.00 10.78 O +HETATM 3831 O HOH A2225 -3.068 4.440 6.952 1.00 10.86 O +HETATM 3832 O HOH A2226 14.740 -1.473 9.684 1.00 18.27 O +HETATM 3833 O HOH A2227 13.515 3.500 15.126 1.00 10.52 O +HETATM 3834 O HOH A2228 16.447 7.394 9.646 1.00 22.67 O +HETATM 3835 O HOH A2229 15.652 -3.374 14.585 1.00 20.05 O +HETATM 3836 O HOH A2230 15.393 -4.289 17.951 1.00 32.41 O +HETATM 3837 O HOH A2231 14.708 -1.764 21.676 1.00 25.87 O +HETATM 3838 O HOH A2232 13.964 0.806 26.015 1.00 43.74 O +HETATM 3839 O HOH A2233 15.949 3.911 23.847 1.00 19.86 O +HETATM 3840 O HOH A2234 17.545 8.223 20.679 1.00 23.95 O +HETATM 3841 O HOH A2235 16.143 10.529 23.588 1.00 28.85 O +HETATM 3842 O HOH A2236 15.544 11.580 19.472 1.00 19.42 O +HETATM 3843 O HOH A2237 18.908 17.134 19.812 1.00 35.67 O +HETATM 3844 O HOH A2238 13.151 19.352 21.015 1.00 37.94 O +HETATM 3845 O HOH A2239 14.578 10.559 16.932 1.00 23.05 O +HETATM 3846 O HOH A2240 9.567 9.113 13.519 1.00 9.60 O +HETATM 3847 O HOH A2241 2.254 15.523 11.496 1.00 22.85 O +HETATM 3848 O HOH A2242 -1.461 9.634 14.166 1.00 28.76 O +HETATM 3849 O HOH A2243 5.772 18.345 9.493 1.00 30.42 O +HETATM 3850 O HOH A2244 9.682 10.643 11.238 1.00 10.43 O +HETATM 3851 O HOH A2245 10.631 9.612 8.815 1.00 12.27 O +HETATM 3852 O HOH A2246 14.152 10.810 9.144 1.00 21.71 O +HETATM 3853 O HOH A2247 3.996 13.071 2.307 1.00 18.67 O +HETATM 3854 O HOH A2248 16.614 10.175 10.626 1.00 32.97 O +HETATM 3855 O HOH A2249 5.633 6.112 3.961 1.00 9.30 O +HETATM 3856 O HOH A2250 0.465 6.289 3.960 1.00 13.48 O +HETATM 3857 O HOH A2251 4.035 8.823 2.995 1.00 11.17 O +HETATM 3858 O HOH A2252 -4.646 3.357 0.212 1.00 6.01 O +HETATM 3859 O HOH A2253 0.637 7.140 0.666 1.00 9.32 O +HETATM 3860 O HOH A2254 -4.397 5.465 4.683 1.00 15.79 O +HETATM 3861 O HOH A2255 -6.988 5.976 4.307 1.00 10.91 O +HETATM 3862 O HOH A2256 -9.168 -0.705 -4.384 1.00 8.41 O +HETATM 3863 O HOH A2257 -9.516 -3.587 1.775 1.00 10.21 O +HETATM 3864 O HOH A2258 -14.567 0.971 -1.075 1.00 12.28 O +HETATM 3865 O HOH A2259 -18.019 7.755 -3.457 1.00 29.57 O +HETATM 3866 O HOH A2260 -15.014 10.682 -2.980 1.00 27.62 O +HETATM 3867 O HOH A2261 -1.674 11.934 -0.713 1.00 24.02 O +HETATM 3868 O HOH A2262 -11.197 -2.481 -8.078 1.00 13.31 O +HETATM 3869 O HOH A2263 -17.117 -3.689 -5.495 1.00 21.27 O +HETATM 3870 O HOH A2264 -21.166 -2.290 -4.047 1.00 19.73 O +HETATM 3871 O HOH A2265 -18.641 -1.495 -8.998 1.00 13.59 O +HETATM 3872 O HOH A2266 -22.846 -6.971 -0.059 1.00 27.38 O +HETATM 3873 O HOH A2267 -21.593 -9.229 1.382 1.00 24.68 O +HETATM 3874 O HOH A2268 -20.447 -6.648 -4.879 1.00 30.85 O +HETATM 3875 O HOH A2269 -25.151 -6.598 1.477 1.00 15.62 O +HETATM 3876 O HOH A2270 -22.637 0.671 8.369 1.00 27.32 O +HETATM 3877 O HOH A2271 -26.513 1.425 3.654 1.00 25.08 O +HETATM 3878 O HOH A2272 -26.381 1.897 8.449 1.00 22.47 O +HETATM 3879 O HOH A2273 -24.104 -8.473 11.967 1.00 23.12 O +HETATM 3880 O HOH A2274 -22.679 -11.167 8.505 1.00 19.20 O +HETATM 3881 O HOH A2275 -20.511 -15.768 12.689 1.00 40.52 O +HETATM 3882 O HOH A2276 -18.224 -13.419 9.472 1.00 32.55 O +HETATM 3883 O HOH A2277 -16.821 -16.062 7.992 1.00 30.54 O +HETATM 3884 O HOH A2278 -3.119 -16.385 -0.768 1.00 14.64 O +HETATM 3885 O AHOH A2279 10.373 -18.898 2.784 0.50 15.07 O +HETATM 3886 O HOH A2280 11.497 -15.687 -3.735 1.00 29.39 O +HETATM 3887 O HOH A2281 14.206 -15.253 -2.459 1.00 34.40 O +HETATM 3888 O HOH A2282 14.288 -21.768 0.219 1.00 31.53 O +HETATM 3889 O HOH A2283 14.507 -14.039 7.009 1.00 32.25 O +HETATM 3890 O HOH A2284 10.677 -16.428 8.187 1.00 28.76 O +HETATM 3891 O HOH A2285 11.363 -8.954 0.932 1.00 26.94 O +HETATM 3892 O HOH A2286 7.539 -7.238 -2.492 1.00 14.20 O +HETATM 3893 O HOH A2287 4.608 -13.149 -2.429 1.00 18.83 O +HETATM 3894 O HOH A2288 10.297 -10.777 -3.509 1.00 22.83 O +HETATM 3895 O HOH A2289 1.318 -13.997 -4.621 1.00 31.10 O +HETATM 3896 O HOH A2290 -3.206 -11.095 -5.486 1.00 29.98 O +HETATM 3897 O HOH A2291 -6.358 -12.375 -4.588 1.00 8.99 O +HETATM 3898 O HOH A2292 -4.779 -9.144 -1.296 1.00 9.51 O +HETATM 3899 O HOH A2293 -7.011 -10.855 -2.053 1.00 9.79 O +HETATM 3900 O HOH A2294 -24.308 -8.420 4.611 1.00 33.41 O +HETATM 3901 O HOH A2295 -19.344 -15.622 6.455 1.00 23.97 O +HETATM 3902 O HOH A2296 -20.919 -13.245 7.484 1.00 24.33 O +HETATM 3903 O HOH A2297 -25.456 -15.553 5.781 1.00 39.30 O +HETATM 3904 O HOH A2298 -23.399 -17.762 5.925 1.00 35.50 O +HETATM 3905 O HOH A2299 -20.256 -21.021 2.700 1.00 28.51 O +HETATM 3906 O HOH A2300 -12.623 -15.933 -4.096 1.00 39.95 O +HETATM 3907 O HOH A2301 -13.182 -8.512 -4.936 1.00 19.58 O +HETATM 3908 O HOH A2302 -9.856 -8.353 -6.949 1.00 23.92 O +HETATM 3909 O HOH A2303 -11.460 -5.368 -7.873 1.00 17.86 O +HETATM 3910 O HOH A2304 -4.989 -3.619 -10.606 1.00 27.93 O +HETATM 3911 O HOH A2305 -4.617 0.534 -11.689 1.00 17.59 O +HETATM 3912 O HOH A2306 -6.299 3.069 -14.429 1.00 25.99 O +HETATM 3913 O HOH A2307 -8.511 5.391 -11.324 1.00 18.77 O +HETATM 3914 O BHOH A2308 -6.260 6.517 -12.517 0.50 11.61 O +HETATM 3915 O AHOH A2309 -5.956 7.611 -11.846 0.50 10.91 O +HETATM 3916 O HOH A2310 -2.695 8.315 -11.558 1.00 19.21 O +HETATM 3917 O HOH A2311 -1.873 1.397 -14.426 1.00 25.55 O +HETATM 3918 O HOH A2312 1.968 -0.533 -10.131 1.00 20.39 O +HETATM 3919 O HOH A2313 3.848 3.646 -11.536 1.00 29.24 O +HETATM 3920 O HOH A2314 -0.920 -4.381 -5.384 1.00 16.47 O +HETATM 3921 O HOH A2315 2.204 -2.636 -8.093 1.00 29.27 O +HETATM 3922 O HOH A2316 -0.350 -5.852 -10.387 1.00 32.29 O +HETATM 3923 O HOH A2317 6.724 -6.386 -5.651 1.00 18.38 O +HETATM 3924 O HOH A2318 11.078 -2.580 1.229 1.00 13.00 O +HETATM 3925 O HOH A2319 8.354 -1.245 -0.410 1.00 12.69 O +HETATM 3926 O HOH A2320 8.922 1.300 -1.720 1.00 10.61 O +HETATM 3927 O HOH A2321 8.572 5.600 -4.064 1.00 17.98 O +HETATM 3928 O HOH A2322 6.846 11.186 -3.639 1.00 30.64 O +HETATM 3929 O HOH A2323 -1.457 12.413 -7.015 1.00 26.43 O +HETATM 3930 O HOH A2324 -2.031 12.803 -3.231 1.00 24.29 O +HETATM 3931 O HOH A2325 0.668 15.058 -3.448 1.00 34.46 O +HETATM 3932 O HOH A2326 2.887 15.415 -1.997 1.00 9.83 O +HETATM 3933 O HOH A2327 13.060 -0.543 2.218 1.00 31.60 O +HETATM 3934 O HOH A2328 17.473 4.703 3.880 1.00 29.33 O +HETATM 3935 O HOH A2329 13.311 -4.130 2.485 1.00 20.40 O +HETATM 3936 O HOH A2330 15.822 -3.049 3.683 1.00 18.76 O +HETATM 3937 O HOH A2331 13.338 -7.313 2.275 1.00 33.09 O +HETATM 3938 O HOH A2332 15.790 -10.814 8.916 1.00 34.74 O +HETATM 3939 O HOH A2333 14.580 -8.527 15.194 1.00 22.96 O +HETATM 3940 O HOH A2334 15.722 -3.581 11.555 1.00 25.23 O +HETATM 3941 O HOH A2335 8.849 -13.653 17.574 1.00 25.29 O +HETATM 3942 O HOH A2336 12.220 -10.333 21.604 1.00 34.52 O +HETATM 3943 O HOH A2337 11.226 -7.528 21.682 1.00 24.24 O +HETATM 3944 O HOH A2338 -9.930 8.364 21.835 1.00 19.93 O +HETATM 3945 O HOH A2339 -6.242 11.422 19.494 1.00 18.17 O +HETATM 3946 O HOH A2340 -3.824 10.809 14.405 1.00 34.89 O +HETATM 3947 O HOH A2341 -10.947 13.038 25.789 1.00 40.72 O +HETATM 3948 O HOH A2342 -10.144 18.727 15.916 1.00 26.40 O +HETATM 3949 O HOH A2343 -13.108 17.792 10.526 1.00 18.04 O +HETATM 3950 O HOH A2344 -14.033 13.167 -2.865 1.00 24.03 O +HETATM 3951 O HOH A2345 -2.819 13.944 0.622 1.00 29.01 O +HETATM 3952 O HOH A2346 -1.224 14.378 8.187 1.00 24.26 O +HETATM 3953 O HOH A2347 -6.568 18.974 6.402 1.00 19.91 O +HETATM 3954 O HOH A2348 -11.144 19.908 -0.829 1.00 17.67 O +HETATM 3955 O HOH A2349 -5.087 23.631 -1.485 1.00 15.14 O +HETATM 3956 O HOH A2350 -4.731 18.796 -4.649 1.00 22.37 O +HETATM 3957 O HOH A2351 -8.148 12.268 -11.692 1.00 32.61 O +HETATM 3958 O HOH A2352 -20.717 9.499 4.860 1.00 26.52 O +HETATM 3959 O HOH A2353 -20.296 5.537 2.896 1.00 14.03 O +HETATM 3960 O HOH A2354 -19.994 13.280 7.021 1.00 20.71 O +HETATM 3961 O HOH A2355 -17.070 18.001 2.869 1.00 15.48 O +HETATM 3962 O HOH A2356 -14.021 22.227 5.747 1.00 28.97 O +HETATM 3963 O HOH A2357 -17.379 16.880 13.500 1.00 15.13 O +HETATM 3964 O HOH A2358 -18.681 13.538 12.197 1.00 16.60 O +HETATM 3965 O HOH A2359 -12.636 18.536 19.777 1.00 21.21 O +HETATM 3966 O HOH A2360 -21.146 12.301 25.677 1.00 33.97 O +HETATM 3967 O HOH A2361 -23.651 8.909 14.625 1.00 26.70 O +HETATM 3968 O HOH A2362 -25.958 11.381 14.966 1.00 37.01 O +HETATM 3969 O HOH A2363 -21.931 11.335 14.762 1.00 28.47 O +HETATM 3970 O HOH A2364 -21.359 15.249 15.181 1.00 29.80 O +HETATM 3971 O HOH A2365 -26.166 8.133 18.171 1.00 29.52 O +HETATM 3972 O HOH A2366 -19.093 -16.213 16.400 1.00 32.89 O +HETATM 3973 O HOH A2367 -9.089 -24.056 5.915 1.00 34.04 O +HETATM 3974 O HOH A2368 -12.864 -17.609 10.177 1.00 30.19 O +HETATM 3975 O HOH A2369 -14.310 -18.253 7.463 1.00 30.53 O +HETATM 3976 O HOH A2370 -12.521 -21.210 0.156 1.00 40.68 O +HETATM 3977 O HOH A2371 -17.187 -17.138 -5.204 1.00 36.77 O +HETATM 3978 O HOH A2372 17.094 14.348 26.021 1.00 37.08 O +HETATM 3979 O HOH A2373 -0.749 21.124 46.598 1.00 36.58 O +HETATM 3980 O HOH A2374 -0.580 -17.850 -1.095 1.00 19.93 O +HETATM 3981 O HOH A2375 -0.840 14.805 2.742 1.00 31.39 O +HETATM 3982 O HOH A2376 -21.433 10.446 10.522 1.00 26.22 O +CONECT 1 2 5 +CONECT 2 1 3 7 +CONECT 3 2 4 +CONECT 4 3 5 +CONECT 5 1 4 6 +CONECT 6 5 +CONECT 7 2 8 9 +CONECT 8 7 +CONECT 9 7 +CONECT 170 215 +CONECT 215 170 +CONECT 452 618 +CONECT 519 3534 +CONECT 547 590 +CONECT 570 3605 +CONECT 590 547 +CONECT 618 452 +CONECT 1167 3215 +CONECT 1418 1692 +CONECT 1453 1686 +CONECT 1612 3562 +CONECT 1686 1453 +CONECT 1692 1418 +CONECT 1914 1948 +CONECT 1948 1914 +CONECT 2089 2675 +CONECT 2675 2089 +CONECT 3215 1167 +CONECT 3440 3548 +CONECT 3483 3484 3494 +CONECT 3484 3483 3485 3491 +CONECT 3485 3484 3486 3492 +CONECT 3486 3485 3487 3493 +CONECT 3487 3486 3488 3494 +CONECT 3488 3487 3495 +CONECT 3489 3490 3491 3496 +CONECT 3490 3489 +CONECT 3491 3484 3489 +CONECT 3492 3485 +CONECT 3493 3486 3497 +CONECT 3494 3483 3487 +CONECT 3495 3488 +CONECT 3496 3489 +CONECT 3497 3493 3498 3508 +CONECT 3498 3497 3499 3505 +CONECT 3499 3498 3500 3506 +CONECT 3500 3499 3501 3507 +CONECT 3501 3500 3502 3508 +CONECT 3502 3501 3509 +CONECT 3503 3504 3505 3510 +CONECT 3504 3503 +CONECT 3505 3498 3503 +CONECT 3506 3499 +CONECT 3507 3500 +CONECT 3508 3497 3501 +CONECT 3509 3502 +CONECT 3510 3503 +CONECT 3511 3512 3516 3518 +CONECT 3512 3511 3513 3519 +CONECT 3513 3512 3514 3520 +CONECT 3514 3513 3515 3521 +CONECT 3515 3514 3522 +CONECT 3516 3511 3517 3521 +CONECT 3517 3516 +CONECT 3518 3511 +CONECT 3519 3512 +CONECT 3520 3513 3528 +CONECT 3521 3514 3516 +CONECT 3522 3515 +CONECT 3523 3524 3528 3529 +CONECT 3524 3523 3525 3530 +CONECT 3525 3524 3526 3531 +CONECT 3526 3525 3527 3532 +CONECT 3527 3526 3533 +CONECT 3528 3520 3523 3532 +CONECT 3529 3523 +CONECT 3530 3524 +CONECT 3531 3525 +CONECT 3532 3526 3528 +CONECT 3533 3527 +CONECT 3534 519 3535 3545 +CONECT 3535 3534 3536 3542 +CONECT 3536 3535 3537 3543 +CONECT 3537 3536 3538 3544 +CONECT 3538 3537 3539 3545 +CONECT 3539 3538 3546 +CONECT 3540 3541 3542 3547 +CONECT 3541 3540 +CONECT 3542 3535 3540 +CONECT 3543 3536 +CONECT 3544 3537 +CONECT 3545 3534 3538 +CONECT 3546 3539 +CONECT 3547 3540 +CONECT 3548 3440 3549 3559 +CONECT 3549 3548 3550 3556 +CONECT 3550 3549 3551 3557 +CONECT 3551 3550 3552 3558 +CONECT 3552 3551 3553 3559 +CONECT 3553 3552 3560 +CONECT 3554 3555 3556 3561 +CONECT 3555 3554 +CONECT 3556 3549 3554 +CONECT 3557 3550 +CONECT 3558 3551 +CONECT 3559 3548 3552 +CONECT 3560 3553 +CONECT 3561 3554 +CONECT 3562 1612 3563 3571 +CONECT 3563 3562 3564 3568 +CONECT 3564 3563 3565 3569 +CONECT 3565 3564 3566 3570 +CONECT 3566 3565 3567 3571 +CONECT 3567 3566 3572 +CONECT 3568 3563 +CONECT 3569 3564 +CONECT 3570 3565 +CONECT 3571 3562 3566 +CONECT 3572 3567 +CONECT 3573 3574 3575 +CONECT 3574 3573 +CONECT 3575 3573 3576 3577 +CONECT 3576 3575 +CONECT 3577 3575 3578 +CONECT 3578 3577 +CONECT 3579 3580 3581 +CONECT 3580 3579 +CONECT 3581 3579 3582 3583 +CONECT 3582 3581 +CONECT 3583 3581 3584 +CONECT 3584 3583 +CONECT 3585 3586 3587 +CONECT 3586 3585 +CONECT 3587 3585 3588 3589 +CONECT 3588 3587 +CONECT 3589 3587 3590 +CONECT 3590 3589 +CONECT 3591 3592 3593 +CONECT 3592 3591 +CONECT 3593 3591 3594 +CONECT 3594 3593 3595 +CONECT 3595 3594 3596 +CONECT 3596 3595 3597 +CONECT 3597 3596 +CONECT 3598 3599 3600 +CONECT 3599 3598 +CONECT 3600 3598 3601 +CONECT 3601 3600 3602 +CONECT 3602 3601 3603 +CONECT 3603 3602 3604 +CONECT 3604 3603 +CONECT 3605 570 3695 3696 3697 +CONECT 3606 3769 3876 3878 +CONECT 3695 3605 +CONECT 3696 3605 +CONECT 3697 3605 +CONECT 3769 3606 +CONECT 3876 3606 +CONECT 3878 3606 +MASTER 310 0 15 11 56 0 0 6 3739 1 159 34 +END diff --git a/test/Test_PrepareForLeap/RunTest.sh b/test/Test_PrepareForLeap/RunTest.sh new file mode 100755 index 0000000000..2c9333c084 --- /dev/null +++ b/test/Test_PrepareForLeap/RunTest.sh @@ -0,0 +1,50 @@ +#!/bin/bash + +. ../MasterTest.sh + +CleanFiles cpptraj.in 1qos.cpptraj.pdb leap.1qos.in \ + leap.4zzw.in 4zzw.cpptraj.pdb + +INPUT='-i cpptraj.in' + +# Just in case CPPTRAJHOME is not set, see if we can find the map file +RESMAPFILE='' +if [ -z "$CPPTRAJHOME" ] ; then + if [ -e '../../dat/Carbohydrate_PDB_Glycam_Names.txt' ] ; then + RESMAPFILE='resmapfile ../../dat/Carbohydrate_PDB_Glycam_Names.txt' + fi +fi + +cat > cpptraj.in < cpptraj.in <